REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i72_1_A DATA FIRST_RESID 61 DATA SEQUENCE PGEPVVGTGA SLSVELGPRL LTSIYDGIQR PLEVIREKTG DFIARGVTAP DATA SEQUENCE ALPRDKKWHF IPKAKVGDKV VGGDIIGEVP ETSIIVHKIM VPPGIEGEIV DATA SEQUENCE EIAEEGDYTI EEVIAKVKTP SGEIKELKMY QRWPVRVKRP YKEKLPPEVP DATA SEQUENCE LITGQRVIDT FFPQAKGGTA AIPGPFGSGK TVTQHQLAKW SDAQVVIYIG DATA SEQUENCE CGERGNEMTD VLEEFPKLKD PKTGKPLMER TVLIANTSNM PVAAREASIY DATA SEQUENCE TGITIAEYFR DMGYDVALMA DSTSRWAEAL XXXXXXXXXX XXXXGYPAYL DATA SEQUENCE ASKLAEFYER AGRVVTLGSD YRVGSVSVIG AVSPPGGDFS EPVVQNTLRV DATA SEQUENCE VKVFWALDAD LARRRHFPAI NWLTSYSLYV DAVKDWWHKN IDPEWKAMRD DATA SEQUENCE KAMALLQKES ELQEIVRIVG PDALPERERA ILLVARMLRE DYLQQDAFDE DATA SEQUENCE VDTYCPPEKQ VTMMRVLLNF YDKTMEAINR GVPLEEIAKL PVREEIGRMK DATA SEQUENCE FERDVSKIRS LIDKTNEQFE ELFKKYGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 61 P HA 0.000 nan 4.420 nan 0.000 0.216 61 P C 0.000 177.306 177.300 0.010 0.000 1.155 61 P CA 0.000 63.107 63.100 0.011 0.000 0.800 61 P CB 0.000 31.707 31.700 0.011 0.000 0.726 62 G N 0.408 109.213 108.800 0.008 0.000 3.107 62 G HA2 0.612 4.574 3.960 0.002 0.000 0.232 62 G HA3 0.612 4.574 3.960 0.002 0.000 0.232 62 G C -0.876 174.025 174.900 0.002 0.000 1.339 62 G CA -0.553 44.550 45.100 0.005 0.000 1.033 62 G HN 0.438 nan 8.290 nan 0.000 0.567 63 E N 0.789 120.988 120.200 -0.002 0.000 2.354 63 E HA 0.392 4.744 4.350 0.002 0.000 0.269 63 E C -2.025 174.571 176.600 -0.005 0.000 1.036 63 E CA -0.718 55.680 56.400 -0.005 0.000 0.876 63 E CB 0.684 30.379 29.700 -0.008 0.000 1.009 63 E HN 0.146 nan 8.360 nan 0.000 0.416 64 P HA 0.228 nan 4.420 nan 0.000 0.274 64 P C -1.155 176.140 177.300 -0.008 0.000 1.231 64 P CA -0.321 62.777 63.100 -0.004 0.000 0.790 64 P CB 0.758 32.455 31.700 -0.005 0.000 0.951 65 V N 1.675 121.585 119.914 -0.006 0.000 3.048 65 V HA 0.234 4.355 4.120 0.002 0.000 0.303 65 V C -0.505 175.588 176.094 -0.002 0.000 1.214 65 V CA -0.748 61.547 62.300 -0.009 0.000 0.984 65 V CB 2.630 34.443 31.823 -0.017 0.000 1.054 65 V HN 0.180 nan 8.190 nan 0.000 0.430 66 V N 2.646 122.556 119.914 -0.006 0.000 2.407 66 V HA 0.879 5.001 4.120 0.002 0.000 0.278 66 V C 0.520 176.618 176.094 0.007 0.000 1.037 66 V CA 0.694 62.992 62.300 -0.003 0.000 0.900 66 V CB 1.001 32.814 31.823 -0.015 0.000 0.983 66 V HN 1.467 nan 8.190 nan 0.000 0.459 67 G N 2.977 111.795 108.800 0.030 0.000 3.448 67 G HA2 0.015 3.976 3.960 0.002 0.000 0.685 67 G HA3 0.015 3.976 3.960 0.002 0.000 0.685 67 G C 0.191 175.117 174.900 0.045 0.000 1.151 67 G CA 0.050 45.173 45.100 0.039 0.000 1.023 67 G HN 1.435 nan 8.290 nan 0.000 0.499 68 T N -1.027 113.573 114.554 0.075 0.000 3.854 68 T HA 0.185 4.537 4.350 0.002 0.000 0.343 68 T C 1.394 176.101 174.700 0.011 0.000 0.767 68 T CA 3.096 65.224 62.100 0.046 0.000 1.840 68 T CB -1.249 67.635 68.868 0.027 0.000 1.922 68 T HN 2.823 nan 8.240 nan 0.000 0.770 69 G N -1.337 107.478 108.800 0.026 0.000 2.093 69 G HA2 0.559 4.520 3.960 0.002 0.000 0.298 69 G HA3 0.559 4.520 3.960 0.002 0.000 0.298 69 G C -0.177 174.727 174.900 0.007 0.000 1.713 69 G CA -0.121 44.979 45.100 -0.001 0.000 0.907 69 G HN 0.894 nan 8.290 nan 0.000 0.702 70 A N 2.003 124.831 122.820 0.013 0.000 2.426 70 A HA 0.509 4.831 4.320 0.002 0.000 0.247 70 A C 1.680 179.256 177.584 -0.014 0.000 1.389 70 A CA 0.972 53.014 52.037 0.007 0.000 1.129 70 A CB -1.207 17.805 19.000 0.019 0.000 0.928 70 A HN 2.423 nan 8.150 nan 0.000 0.557 71 S N -1.974 113.708 115.700 -0.031 0.000 3.559 71 S HA -0.200 4.271 4.470 0.002 0.000 0.369 71 S C -0.025 174.546 174.600 -0.049 0.000 0.987 71 S CA 0.648 58.816 58.200 -0.054 0.000 1.187 71 S CB -2.533 60.631 63.200 -0.060 0.000 0.914 71 S HN 0.735 nan 8.310 nan 0.000 0.480 72 L N 2.004 123.202 121.223 -0.041 0.000 2.780 72 L HA 0.180 4.521 4.340 0.002 0.000 0.275 72 L C 0.947 177.800 176.870 -0.028 0.000 1.153 72 L CA 1.174 55.997 54.840 -0.029 0.000 0.993 72 L CB -0.058 41.984 42.059 -0.029 0.000 1.319 72 L HN 0.821 nan 8.230 nan 0.000 0.479 73 S N 3.529 119.218 115.700 -0.018 0.000 2.811 73 S HA 0.821 5.293 4.470 0.002 0.000 0.311 73 S C -0.848 173.755 174.600 0.006 0.000 1.152 73 S CA -0.769 57.426 58.200 -0.008 0.000 0.864 73 S CB 2.302 65.488 63.200 -0.024 0.000 1.226 73 S HN 0.290 nan 8.310 nan 0.000 0.541 74 V N 0.262 120.190 119.914 0.023 0.000 3.087 74 V HA 0.579 4.700 4.120 0.002 0.000 0.306 74 V C -1.664 174.426 176.094 -0.006 0.000 1.187 74 V CA -0.673 61.616 62.300 -0.017 0.000 0.999 74 V CB 2.154 33.972 31.823 -0.009 0.000 1.049 74 V HN 1.074 nan 8.190 nan 0.000 0.431 75 E N 4.671 124.839 120.200 -0.054 0.000 2.214 75 E HA 0.673 5.025 4.350 0.002 0.000 0.274 75 E C -1.461 175.065 176.600 -0.122 0.000 0.977 75 E CA -0.662 55.731 56.400 -0.013 0.000 0.827 75 E CB 2.246 31.927 29.700 -0.031 0.000 1.130 75 E HN 0.489 nan 8.360 nan 0.000 0.394 76 L N 1.862 122.990 121.223 -0.160 0.000 2.457 76 L HA 0.684 5.025 4.340 0.002 0.000 0.266 76 L C -0.031 176.665 176.870 -0.290 0.000 0.979 76 L CA -0.535 53.974 54.840 -0.552 0.000 0.857 76 L CB 1.663 42.944 42.059 -1.296 0.000 1.213 76 L HN 0.738 nan 8.230 nan 0.000 0.418 77 G N 2.485 111.227 108.800 -0.097 0.000 2.428 77 G HA2 0.444 4.405 3.960 0.002 0.000 0.304 77 G HA3 0.444 4.405 3.960 0.002 0.000 0.304 77 G C -3.302 171.344 174.900 -0.424 0.000 1.303 77 G CA -0.994 44.048 45.100 -0.096 0.000 0.825 77 G HN 0.138 nan 8.290 nan 0.000 0.484 78 P HA 0.115 nan 4.420 nan 0.000 0.263 78 P C 0.433 177.441 177.300 -0.487 0.000 1.168 78 P CA 0.567 62.989 63.100 -1.131 0.000 0.759 78 P CB 0.364 30.789 31.700 -2.125 0.000 0.782 79 R N 0.813 121.204 120.500 -0.183 0.000 3.763 79 R HA -0.136 4.205 4.340 0.002 0.000 0.449 79 R C 1.087 177.512 176.300 0.208 0.000 1.030 79 R CA 0.535 56.753 56.100 0.196 0.000 1.126 79 R CB -2.239 28.301 30.300 0.401 0.000 1.786 79 R HN 0.451 nan 8.270 nan 0.000 0.522 80 L N 0.338 121.707 121.223 0.242 0.000 2.093 80 L HA -0.005 4.336 4.340 0.002 0.000 0.208 80 L C 1.375 178.432 176.870 0.312 0.000 1.085 80 L CA 1.172 56.235 54.840 0.372 0.000 0.755 80 L CB -0.055 42.277 42.059 0.456 0.000 0.904 80 L HN 0.058 nan 8.230 nan 0.000 0.435 81 L N 0.042 121.430 121.223 0.275 0.000 2.467 81 L HA -0.019 4.322 4.340 0.002 0.000 0.270 81 L C 1.555 178.481 176.870 0.094 0.000 1.205 81 L CA 0.682 55.612 54.840 0.150 0.000 0.828 81 L CB 0.454 42.589 42.059 0.127 0.000 1.101 81 L HN 0.444 nan 8.230 nan 0.000 0.479 82 T N -1.750 112.823 114.554 0.032 0.000 8.089 82 T HA -0.243 4.109 4.350 0.002 0.000 0.315 82 T C 0.290 174.961 174.700 -0.049 0.000 2.025 82 T CA 1.080 63.180 62.100 0.000 0.000 3.021 82 T CB -1.707 67.176 68.868 0.024 0.000 2.356 82 T HN 0.762 nan 8.240 nan 0.000 1.220 83 S N 0.395 116.044 115.700 -0.086 0.000 2.616 83 S HA 0.740 5.211 4.470 0.002 0.000 0.277 83 S C -0.095 174.271 174.600 -0.390 0.000 1.234 83 S CA -0.863 57.175 58.200 -0.269 0.000 1.028 83 S CB 0.826 63.806 63.200 -0.367 0.000 0.988 83 S HN 0.562 nan 8.310 nan 0.000 0.522 84 I N 3.179 123.461 120.570 -0.480 0.000 2.436 84 I HA 0.460 4.631 4.170 0.002 0.000 0.289 84 I C -1.203 174.691 176.117 -0.371 0.000 1.010 84 I CA -0.637 60.468 61.300 -0.326 0.000 1.098 84 I CB 1.412 39.312 38.000 -0.165 0.000 1.266 84 I HN 0.641 nan 8.210 nan 0.000 0.434 85 Y N 3.099 123.413 120.300 0.023 0.000 2.693 85 Y HA 0.474 5.026 4.550 0.003 0.000 0.331 85 Y C -0.134 175.785 175.900 0.031 0.000 1.092 85 Y CA -0.991 57.128 58.100 0.031 0.000 1.131 85 Y CB 0.961 39.446 38.460 0.042 0.000 1.318 85 Y HN 0.555 nan 8.280 nan 0.000 0.510 86 D N -1.062 119.486 120.400 0.246 0.000 2.506 86 D HA 0.227 4.868 4.640 0.002 0.000 0.254 86 D C 1.276 177.648 176.300 0.120 0.000 1.089 86 D CA -0.355 53.731 54.000 0.144 0.000 1.050 86 D CB 1.121 41.984 40.800 0.105 0.000 1.221 86 D HN 0.679 nan 8.370 nan 0.000 0.589 87 G N -0.216 108.640 108.800 0.094 0.000 2.605 87 G HA2 -0.190 3.772 3.960 0.002 0.000 0.222 87 G HA3 -0.190 3.772 3.960 0.002 0.000 0.222 87 G C 1.379 176.320 174.900 0.068 0.000 1.092 87 G CA 1.311 46.462 45.100 0.085 0.000 0.730 87 G HN 0.699 nan 8.290 nan 0.000 0.588 88 I N -5.043 115.556 120.570 0.049 0.000 3.491 88 I HA 0.437 4.608 4.170 0.002 0.000 0.332 88 I C 0.587 176.690 176.117 -0.023 0.000 1.565 88 I CA -0.296 61.016 61.300 0.020 0.000 1.050 88 I CB 0.474 38.489 38.000 0.025 0.000 1.348 88 I HN 0.078 nan 8.210 nan 0.000 0.506 89 Q N 2.620 122.382 119.800 -0.063 0.000 2.503 89 Q HA -0.180 4.162 4.340 0.002 0.000 0.267 89 Q C -0.610 175.358 176.000 -0.053 0.000 1.030 89 Q CA 0.794 56.435 55.803 -0.271 0.000 1.041 89 Q CB -0.447 28.027 28.738 -0.439 0.000 1.406 89 Q HN 0.874 nan 8.270 nan 0.000 0.524 90 R N -0.733 119.838 120.500 0.117 0.000 2.428 90 R HA 0.627 4.969 4.340 0.002 0.000 0.294 90 R C -2.661 173.803 176.300 0.274 0.000 1.000 90 R CA -1.928 54.280 56.100 0.180 0.000 0.960 90 R CB 0.832 31.190 30.300 0.097 0.000 1.076 90 R HN -0.174 nan 8.270 nan 0.000 0.475 91 P HA -0.072 nan 4.420 nan 0.000 0.273 91 P C -0.486 176.842 177.300 0.048 0.000 1.258 91 P CA -0.389 62.776 63.100 0.107 0.000 0.802 91 P CB 0.271 32.007 31.700 0.059 0.000 1.040 92 L N -1.072 120.141 121.223 -0.016 0.000 2.791 92 L HA 0.085 4.427 4.340 0.002 0.000 0.276 92 L C 0.333 177.208 176.870 0.009 0.000 1.136 92 L CA 0.732 55.564 54.840 -0.013 0.000 1.008 92 L CB -1.365 40.670 42.059 -0.041 0.000 1.348 92 L HN 0.347 nan 8.230 nan 0.000 0.476 93 E N 0.544 120.757 120.200 0.022 0.000 2.459 93 E HA -0.081 4.270 4.350 0.002 0.000 0.310 93 E C -0.782 175.837 176.600 0.031 0.000 1.002 93 E CA 0.236 56.650 56.400 0.025 0.000 0.918 93 E CB -1.464 28.246 29.700 0.017 0.000 1.359 93 E HN 0.489 nan 8.360 nan 0.000 0.403 94 V N 1.249 121.188 119.914 0.042 0.000 3.019 94 V HA 0.555 4.676 4.120 0.002 0.000 0.317 94 V C 1.478 177.597 176.094 0.042 0.000 1.094 94 V CA -0.790 61.536 62.300 0.043 0.000 1.000 94 V CB 2.100 33.956 31.823 0.054 0.000 1.060 94 V HN 0.305 nan 8.190 nan 0.000 0.443 95 I N 0.442 121.034 120.570 0.037 0.000 4.411 95 I HA 0.623 4.795 4.170 0.002 0.000 0.208 95 I C 0.002 176.137 176.117 0.032 0.000 1.580 95 I CA -0.609 60.710 61.300 0.031 0.000 0.988 95 I CB 0.342 38.357 38.000 0.026 0.000 1.771 95 I HN 0.444 nan 8.210 nan 0.000 0.768 96 R N -0.111 120.405 120.500 0.027 0.000 2.732 96 R HA 0.617 4.958 4.340 0.002 0.000 0.278 96 R C -0.371 175.943 176.300 0.023 0.000 0.976 96 R CA -0.521 55.594 56.100 0.025 0.000 0.963 96 R CB 1.773 32.086 30.300 0.022 0.000 1.150 96 R HN 0.733 nan 8.270 nan 0.000 0.478 97 E N 0.322 120.535 120.200 0.021 0.000 2.359 97 E HA 0.507 4.858 4.350 0.002 0.000 0.223 97 E C -1.080 175.530 176.600 0.017 0.000 0.877 97 E CA -0.687 55.725 56.400 0.020 0.000 0.887 97 E CB 1.414 31.127 29.700 0.021 0.000 1.890 97 E HN 0.092 nan 8.360 nan 0.000 0.419 98 K N -0.326 120.083 120.400 0.015 0.000 2.642 98 K HA 0.243 4.565 4.320 0.002 0.000 0.290 98 K C -0.715 175.887 176.600 0.003 0.000 1.006 98 K CA -0.420 55.874 56.287 0.010 0.000 0.869 98 K CB 1.421 33.932 32.500 0.018 0.000 1.499 98 K HN 0.641 nan 8.250 nan 0.000 0.403 99 T N -1.074 113.471 114.554 -0.015 0.000 3.133 99 T HA 0.743 5.094 4.350 0.002 0.000 0.329 99 T C -0.343 174.301 174.700 -0.093 0.000 1.248 99 T CA 0.603 62.669 62.100 -0.057 0.000 0.933 99 T CB 0.363 69.182 68.868 -0.081 0.000 1.943 99 T HN 0.754 nan 8.240 nan 0.000 0.572 100 G N 1.007 109.650 108.800 -0.261 0.000 2.177 100 G HA2 0.154 4.116 3.960 0.002 0.000 0.202 100 G HA3 0.154 4.116 3.960 0.002 0.000 0.202 100 G C -0.582 173.761 174.900 -0.928 0.000 1.581 100 G CA -0.377 44.316 45.100 -0.679 0.000 0.983 100 G HN 0.610 nan 8.290 nan 0.000 0.689 101 D N 1.803 121.383 120.400 -1.366 0.000 2.403 101 D HA 0.140 4.782 4.640 0.002 0.000 0.260 101 D C 1.124 177.119 176.300 -0.508 0.000 1.243 101 D CA 1.068 54.627 54.000 -0.735 0.000 0.918 101 D CB -0.396 40.142 40.800 -0.436 0.000 0.939 101 D HN 0.516 nan 8.370 nan 0.000 0.507 102 F N -2.315 117.626 119.950 -0.016 0.000 2.065 102 F HA 0.279 4.806 4.527 0.000 0.000 0.343 102 F C 0.005 175.791 175.800 -0.023 0.000 0.923 102 F CA -0.653 57.335 58.000 -0.020 0.000 1.107 102 F CB 0.455 39.441 39.000 -0.023 0.000 1.331 102 F HN -0.227 nan 8.300 nan 0.000 0.578 103 I N 0.573 121.334 120.570 0.317 0.000 3.195 103 I HA 0.821 4.992 4.170 0.002 0.000 0.313 103 I C -0.957 175.225 176.117 0.108 0.000 1.237 103 I CA -0.810 60.618 61.300 0.214 0.000 0.963 103 I CB 2.420 40.570 38.000 0.250 0.000 1.278 103 I HN 0.431 nan 8.210 nan 0.000 0.460 104 A N 2.461 125.320 122.820 0.066 0.000 2.608 104 A HA 0.919 5.241 4.320 0.002 0.000 0.292 104 A C -1.441 176.162 177.584 0.032 0.000 1.066 104 A CA -0.763 51.297 52.037 0.038 0.000 0.676 104 A CB 1.821 20.825 19.000 0.007 0.000 1.277 104 A HN 0.719 nan 8.150 nan 0.000 0.413 105 R N 0.255 120.772 120.500 0.028 0.000 2.867 105 R HA 0.877 5.218 4.340 0.002 0.000 0.268 105 R C 0.177 176.488 176.300 0.019 0.000 1.014 105 R CA -0.264 55.849 56.100 0.022 0.000 0.946 105 R CB 1.659 31.973 30.300 0.024 0.000 1.208 105 R HN 1.267 nan 8.270 nan 0.000 0.477 106 G N -0.135 108.675 108.800 0.017 0.000 3.262 106 G HA2 0.581 4.543 3.960 0.002 0.000 0.229 106 G HA3 0.581 4.543 3.960 0.002 0.000 0.229 106 G C -0.534 174.376 174.900 0.018 0.000 1.280 106 G CA -0.345 44.766 45.100 0.018 0.000 0.951 106 G HN 0.395 nan 8.290 nan 0.000 0.589 107 V N -1.689 118.237 119.914 0.019 0.000 5.433 107 V HA 0.343 4.464 4.120 0.002 0.000 0.113 107 V C 1.527 177.632 176.094 0.019 0.000 0.910 107 V CA 0.971 63.282 62.300 0.019 0.000 1.337 107 V CB 0.601 32.436 31.823 0.020 0.000 2.216 107 V HN 0.909 nan 8.190 nan 0.000 0.473 108 T N -1.584 112.983 114.554 0.022 0.000 3.130 108 T HA 0.670 5.022 4.350 0.002 0.000 0.288 108 T C 0.130 174.845 174.700 0.025 0.000 0.936 108 T CA 0.583 62.696 62.100 0.021 0.000 0.897 108 T CB 0.408 69.287 68.868 0.019 0.000 1.178 108 T HN 0.775 nan 8.240 nan 0.000 0.543 109 A N 2.898 125.737 122.820 0.032 0.000 2.325 109 A HA 0.848 5.170 4.320 0.002 0.000 0.333 109 A C -1.666 175.942 177.584 0.040 0.000 1.155 109 A CA -1.484 50.577 52.037 0.039 0.000 0.814 109 A CB 0.941 19.972 19.000 0.053 0.000 1.206 109 A HN 0.203 nan 8.150 nan 0.000 0.482 110 P HA 0.561 nan 4.420 nan 0.000 0.330 110 P C 0.527 177.862 177.300 0.057 0.000 1.434 110 P CA 1.331 64.451 63.100 0.034 0.000 0.873 110 P CB 0.682 32.396 31.700 0.025 0.000 2.146 111 A N -2.364 120.496 122.820 0.067 0.000 1.428 111 A HA 0.312 4.633 4.320 0.002 0.000 0.209 111 A C -0.350 177.344 177.584 0.184 0.000 1.887 111 A CA 0.126 52.244 52.037 0.136 0.000 1.545 111 A CB -0.274 18.722 19.000 -0.007 0.000 1.456 111 A HN 0.264 nan 8.150 nan 0.000 0.330 112 L N 2.056 123.306 121.223 0.045 0.000 2.341 112 L HA 0.568 4.909 4.340 0.002 0.000 0.278 112 L C -2.551 174.333 176.870 0.024 0.000 1.005 112 L CA -1.998 52.867 54.840 0.042 0.000 0.818 112 L CB 1.442 43.455 42.059 -0.078 0.000 1.259 112 L HN 0.157 nan 8.230 nan 0.000 0.418 113 P HA 0.150 nan 4.420 nan 0.000 0.267 113 P C -0.074 177.271 177.300 0.075 0.000 1.209 113 P CA -0.335 62.810 63.100 0.076 0.000 0.763 113 P CB 0.788 32.544 31.700 0.093 0.000 0.816 114 R N 2.641 123.160 120.500 0.032 0.000 2.210 114 R HA -0.025 4.317 4.340 0.002 0.000 0.203 114 R C 1.427 177.753 176.300 0.043 0.000 1.010 114 R CA 0.923 57.045 56.100 0.037 0.000 1.008 114 R CB -0.557 29.753 30.300 0.016 0.000 0.923 114 R HN 0.628 nan 8.270 nan 0.000 0.469 115 D N -0.023 120.388 120.400 0.019 0.000 2.234 115 D HA -0.087 4.554 4.640 0.002 0.000 0.205 115 D C 0.511 176.785 176.300 -0.043 0.000 0.962 115 D CA 0.186 54.183 54.000 -0.005 0.000 0.855 115 D CB 0.103 40.895 40.800 -0.014 0.000 0.951 115 D HN -0.176 nan 8.370 nan 0.000 0.500 116 K N 1.644 122.003 120.400 -0.068 0.000 2.401 116 K HA 0.086 4.407 4.320 0.002 0.000 0.278 116 K C -0.136 176.277 176.600 -0.311 0.000 1.018 116 K CA 0.060 56.204 56.287 -0.238 0.000 0.981 116 K CB 0.969 33.280 32.500 -0.315 0.000 0.933 116 K HN 0.026 nan 8.250 nan 0.000 0.477 117 K N 3.698 123.864 120.400 -0.390 0.000 2.213 117 K HA 0.206 4.527 4.320 0.002 0.000 0.270 117 K C -0.859 175.501 176.600 -0.399 0.000 1.002 117 K CA -0.456 55.669 56.287 -0.271 0.000 0.868 117 K CB 0.901 33.319 32.500 -0.136 0.000 1.093 117 K HN 0.415 nan 8.250 nan 0.000 0.454 118 W N 1.074 122.437 121.300 0.104 0.000 2.606 118 W HA 0.189 4.851 4.660 0.003 0.000 0.332 118 W C 0.221 176.861 176.519 0.202 0.000 1.052 118 W CA -0.829 56.606 57.345 0.149 0.000 1.223 118 W CB 0.846 30.399 29.460 0.156 0.000 1.383 118 W HN 0.545 nan 8.180 nan 0.000 0.524 119 H N 2.817 122.106 119.070 0.365 0.000 2.800 119 H HA 0.200 4.757 4.556 0.002 0.000 0.291 119 H C -1.079 174.470 175.328 0.368 0.000 1.076 119 H CA -0.493 55.719 56.048 0.275 0.000 1.452 119 H CB 0.143 30.008 29.762 0.172 0.000 1.461 119 H HN 0.331 nan 8.280 nan 0.000 0.488 120 F N 6.501 126.414 119.950 -0.060 0.000 2.427 120 F HA 0.437 4.966 4.527 0.002 0.000 0.346 120 F C -1.149 174.588 175.800 -0.105 0.000 1.120 120 F CA -0.899 57.129 58.000 0.046 0.000 1.033 120 F CB 0.493 39.635 39.000 0.237 0.000 1.126 120 F HN 0.456 nan 8.300 nan 0.000 0.462 121 I N 8.823 128.984 120.570 -0.681 0.000 2.354 121 I HA 0.318 4.490 4.170 0.002 0.000 0.286 121 I C -2.190 173.428 176.117 -0.831 0.000 1.007 121 I CA -2.277 58.706 61.300 -0.529 0.000 1.167 121 I CB 1.532 39.414 38.000 -0.197 0.000 1.320 121 I HN 0.426 nan 8.210 nan 0.000 0.458 122 P HA 0.095 nan 4.420 nan 0.000 0.271 122 P C -0.393 176.786 177.300 -0.200 0.000 1.218 122 P CA -0.266 62.614 63.100 -0.368 0.000 0.780 122 P CB 1.317 33.029 31.700 0.022 0.000 0.901 123 K N 0.183 120.510 120.400 -0.122 0.000 2.477 123 K HA 0.444 4.765 4.320 0.002 0.000 0.208 123 K C 0.390 176.976 176.600 -0.023 0.000 1.117 123 K CA -0.149 56.095 56.287 -0.072 0.000 1.039 123 K CB 1.171 33.621 32.500 -0.083 0.000 0.937 123 K HN 0.563 nan 8.250 nan 0.000 0.570 124 A N 1.396 124.219 122.820 0.005 0.000 2.532 124 A HA 0.721 5.042 4.320 0.002 0.000 0.290 124 A C -1.144 176.458 177.584 0.029 0.000 1.143 124 A CA -0.688 51.360 52.037 0.018 0.000 0.728 124 A CB 1.593 20.609 19.000 0.026 0.000 1.317 124 A HN 0.081 nan 8.150 nan 0.000 0.414 125 K N 0.045 120.459 120.400 0.023 0.000 2.435 125 K HA 0.702 5.023 4.320 0.002 0.000 0.251 125 K C -1.051 175.562 176.600 0.021 0.000 0.954 125 K CA -0.804 55.498 56.287 0.025 0.000 0.820 125 K CB 1.716 34.228 32.500 0.020 0.000 1.292 125 K HN 0.319 nan 8.250 nan 0.000 0.436 126 V N 1.944 121.870 119.914 0.021 0.000 2.625 126 V HA 0.055 4.177 4.120 0.002 0.000 0.305 126 V C 1.422 177.523 176.094 0.012 0.000 1.055 126 V CA 2.110 64.419 62.300 0.015 0.000 1.209 126 V CB -0.183 31.648 31.823 0.014 0.000 0.877 126 V HN 1.166 nan 8.190 nan 0.000 0.489 127 G N 3.800 112.606 108.800 0.009 0.000 2.213 127 G HA2 -0.174 3.788 3.960 0.002 0.000 0.226 127 G HA3 -0.174 3.788 3.960 0.002 0.000 0.226 127 G C -0.085 174.819 174.900 0.007 0.000 0.992 127 G CA -0.048 45.056 45.100 0.007 0.000 0.632 127 G HN 0.666 nan 8.290 nan 0.000 0.511 128 D N 1.488 121.893 120.400 0.008 0.000 2.383 128 D HA 0.356 4.998 4.640 0.002 0.000 0.252 128 D C 0.795 177.099 176.300 0.006 0.000 1.166 128 D CA 0.218 54.222 54.000 0.007 0.000 0.879 128 D CB 1.200 42.006 40.800 0.009 0.000 1.164 128 D HN 0.627 nan 8.370 nan 0.000 0.462 129 K N 1.452 121.855 120.400 0.005 0.000 2.350 129 K HA 0.308 4.629 4.320 0.002 0.000 0.279 129 K C -0.496 176.106 176.600 0.004 0.000 1.027 129 K CA -0.496 55.793 56.287 0.004 0.000 0.969 129 K CB 0.675 33.178 32.500 0.004 0.000 0.954 129 K HN 0.259 nan 8.250 nan 0.000 0.474 130 V N 0.927 120.843 119.914 0.003 0.000 3.078 130 V HA 0.763 4.885 4.120 0.002 0.000 0.311 130 V C -0.620 175.474 176.094 0.001 0.000 1.138 130 V CA -0.776 61.525 62.300 0.002 0.000 1.007 130 V CB 1.524 33.349 31.823 0.003 0.000 1.045 130 V HN 0.715 nan 8.190 nan 0.000 0.432 131 V N -1.057 118.856 119.914 -0.001 0.000 3.141 131 V HA 0.991 5.113 4.120 0.002 0.000 0.312 131 V C 0.697 176.788 176.094 -0.004 0.000 1.157 131 V CA -0.324 61.975 62.300 -0.001 0.000 1.041 131 V CB 1.258 33.080 31.823 -0.002 0.000 1.071 131 V HN 1.750 nan 8.190 nan 0.000 0.441 132 G N 0.136 108.936 108.800 -0.001 0.000 2.224 132 G HA2 0.458 4.420 3.960 0.002 0.000 0.239 132 G HA3 0.458 4.420 3.960 0.002 0.000 0.239 132 G C 1.196 176.082 174.900 -0.024 0.000 1.240 132 G CA 0.646 45.743 45.100 -0.004 0.000 0.896 132 G HN 2.489 nan 8.290 nan 0.000 0.496 133 G N 2.112 110.892 108.800 -0.034 0.000 2.258 133 G HA2 -0.264 3.698 3.960 0.002 0.000 0.233 133 G HA3 -0.264 3.698 3.960 0.002 0.000 0.233 133 G C 0.363 175.227 174.900 -0.059 0.000 1.006 133 G CA 0.307 45.371 45.100 -0.061 0.000 0.620 133 G HN 0.810 nan 8.290 nan 0.000 0.511 134 D N 0.689 121.067 120.400 -0.037 0.000 2.449 134 D HA 0.313 4.954 4.640 0.002 0.000 0.236 134 D C 0.935 177.217 176.300 -0.030 0.000 1.149 134 D CA 0.370 54.351 54.000 -0.032 0.000 0.878 134 D CB 0.544 41.334 40.800 -0.015 0.000 1.198 134 D HN 0.370 nan 8.370 nan 0.000 0.446 135 I N 3.305 123.853 120.570 -0.037 0.000 2.304 135 I HA 0.121 4.293 4.170 0.002 0.000 0.291 135 I C 1.543 177.656 176.117 -0.007 0.000 1.018 135 I CA -0.301 60.979 61.300 -0.033 0.000 1.260 135 I CB 0.906 38.867 38.000 -0.065 0.000 1.390 135 I HN 0.356 nan 8.210 nan 0.000 0.475 136 I N 2.307 122.896 120.570 0.031 0.000 4.035 136 I HA 0.555 4.726 4.170 0.002 0.000 0.321 136 I C 0.781 176.943 176.117 0.075 0.000 1.289 136 I CA -0.094 61.246 61.300 0.066 0.000 1.236 136 I CB 0.503 38.561 38.000 0.097 0.000 1.076 136 I HN 0.524 nan 8.210 nan 0.000 0.418 137 G N 0.736 109.560 108.800 0.038 0.000 2.649 137 G HA2 0.572 4.533 3.960 0.002 0.000 0.290 137 G HA3 0.572 4.533 3.960 0.002 0.000 0.290 137 G C -1.909 172.899 174.900 -0.153 0.000 1.426 137 G CA -0.547 44.406 45.100 -0.246 0.000 0.794 137 G HN 0.151 nan 8.290 nan 0.000 0.483 138 E N -0.615 119.432 120.200 -0.256 0.000 2.210 138 E HA 0.518 4.870 4.350 0.002 0.000 0.266 138 E C -1.216 175.388 176.600 0.006 0.000 0.883 138 E CA -0.732 55.630 56.400 -0.062 0.000 0.761 138 E CB 3.005 32.682 29.700 -0.039 0.000 1.156 138 E HN 0.188 nan 8.360 nan 0.000 0.412 139 V N 4.437 124.434 119.914 0.138 0.000 2.350 139 V HA 0.248 4.369 4.120 0.002 0.000 0.285 139 V C -2.349 173.882 176.094 0.229 0.000 1.014 139 V CA -2.138 60.285 62.300 0.206 0.000 0.831 139 V CB 1.374 33.298 31.823 0.168 0.000 1.000 139 V HN 0.539 nan 8.190 nan 0.000 0.433 140 P HA 0.076 nan 4.420 nan 0.000 0.263 140 P C 0.668 178.140 177.300 0.287 0.000 1.345 140 P CA 0.497 63.734 63.100 0.230 0.000 1.119 140 P CB 0.431 32.250 31.700 0.199 0.000 1.363 141 E N 2.324 122.679 120.200 0.259 0.000 2.102 141 E HA -0.036 4.315 4.350 0.002 0.000 0.190 141 E C 0.502 177.288 176.600 0.310 0.000 0.971 141 E CA 0.891 57.474 56.400 0.305 0.000 0.821 141 E CB 0.498 30.293 29.700 0.159 0.000 0.777 141 E HN 0.438 nan 8.360 nan 0.000 0.460 142 T N -2.776 111.892 114.554 0.190 0.000 2.716 142 T HA 0.209 4.560 4.350 0.002 0.000 0.286 142 T C 0.962 175.713 174.700 0.084 0.000 1.052 142 T CA -0.103 62.074 62.100 0.128 0.000 1.024 142 T CB 1.164 70.081 68.868 0.081 0.000 1.349 142 T HN -0.010 nan 8.240 nan 0.000 0.525 143 S N -0.331 115.397 115.700 0.046 0.000 2.481 143 S HA 0.057 4.528 4.470 0.002 0.000 0.231 143 S C 1.658 176.263 174.600 0.008 0.000 0.996 143 S CA 0.467 58.682 58.200 0.025 0.000 0.942 143 S CB -0.870 62.333 63.200 0.006 0.000 0.768 143 S HN 0.624 nan 8.310 nan 0.000 0.520 144 I N 0.327 120.894 120.570 -0.006 0.000 2.729 144 I HA 0.225 4.397 4.170 0.002 0.000 0.256 144 I C 0.118 176.218 176.117 -0.030 0.000 1.115 144 I CA 0.345 61.624 61.300 -0.036 0.000 1.446 144 I CB 0.155 38.107 38.000 -0.081 0.000 1.176 144 I HN 0.215 nan 8.210 nan 0.000 0.446 145 I N 2.390 122.950 120.570 -0.017 0.000 2.355 145 I HA 0.216 4.387 4.170 0.002 0.000 0.288 145 I C -0.193 175.994 176.117 0.115 0.000 0.999 145 I CA -0.522 60.770 61.300 -0.012 0.000 1.163 145 I CB 1.468 39.395 38.000 -0.120 0.000 1.316 145 I HN -0.234 nan 8.210 nan 0.000 0.454 146 V N 6.413 126.427 119.914 0.168 0.000 2.479 146 V HA 0.040 4.161 4.120 0.002 0.000 0.281 146 V C 0.715 176.974 176.094 0.275 0.000 1.031 146 V CA -0.228 62.196 62.300 0.206 0.000 1.038 146 V CB 0.116 32.038 31.823 0.165 0.000 0.981 146 V HN 0.566 nan 8.190 nan 0.000 0.478 147 H N 6.154 125.320 119.070 0.161 0.000 2.646 147 H HA 0.296 4.854 4.556 0.002 0.000 0.325 147 H C -0.353 175.023 175.328 0.080 0.000 1.075 147 H CA -0.503 55.634 56.048 0.149 0.000 1.421 147 H CB 1.009 30.808 29.762 0.061 0.000 1.461 147 H HN 0.502 nan 8.280 nan 0.000 0.525 148 K N 5.961 126.346 120.400 -0.024 0.000 2.213 148 K HA 0.258 4.580 4.320 0.002 0.000 0.270 148 K C -0.074 176.547 176.600 0.035 0.000 1.002 148 K CA -0.893 55.378 56.287 -0.026 0.000 0.868 148 K CB 1.750 34.157 32.500 -0.155 0.000 1.093 148 K HN 0.420 nan 8.250 nan 0.000 0.454 149 I N 4.496 125.134 120.570 0.114 0.000 2.312 149 I HA 0.306 4.477 4.170 0.002 0.000 0.291 149 I C 0.308 176.474 176.117 0.080 0.000 1.031 149 I CA -0.334 61.065 61.300 0.164 0.000 1.293 149 I CB 0.088 38.246 38.000 0.264 0.000 1.403 149 I HN 0.444 nan 8.210 nan 0.000 0.484 150 M N 5.353 124.987 119.600 0.056 0.000 2.456 150 M HA 0.426 4.908 4.480 0.002 0.000 0.324 150 M C -0.245 176.071 176.300 0.027 0.000 1.124 150 M CA -1.039 54.267 55.300 0.009 0.000 0.959 150 M CB 2.540 35.109 32.600 -0.051 0.000 1.692 150 M HN 0.118 nan 8.290 nan 0.000 0.444 151 V N 3.680 123.601 119.914 0.011 0.000 2.557 151 V HA 0.035 4.156 4.120 0.002 0.000 0.301 151 V C -2.043 174.059 176.094 0.014 0.000 1.026 151 V CA -0.802 61.504 62.300 0.010 0.000 1.137 151 V CB -0.471 31.354 31.823 0.004 0.000 0.917 151 V HN 0.626 nan 8.190 nan 0.000 0.484 152 P HA 0.194 nan 4.420 nan 0.000 0.270 152 P C -2.578 174.758 177.300 0.061 0.000 1.223 152 P CA -1.243 61.891 63.100 0.056 0.000 0.785 152 P CB -0.181 31.562 31.700 0.071 0.000 0.923 153 P HA 0.079 nan 4.420 nan 0.000 0.267 153 P C 0.960 178.336 177.300 0.128 0.000 1.200 153 P CA 1.085 64.239 63.100 0.090 0.000 0.772 153 P CB 0.081 31.848 31.700 0.112 0.000 0.855 154 G N 1.626 110.474 108.800 0.080 0.000 2.199 154 G HA2 -0.228 3.733 3.960 0.002 0.000 0.254 154 G HA3 -0.228 3.733 3.960 0.002 0.000 0.254 154 G C 0.056 174.978 174.900 0.038 0.000 0.982 154 G CA -0.316 44.822 45.100 0.063 0.000 0.632 154 G HN 0.484 nan 8.290 nan 0.000 0.529 155 I N 1.005 121.594 120.570 0.033 0.000 2.359 155 I HA 0.575 4.746 4.170 0.002 0.000 0.294 155 I C 0.068 176.191 176.117 0.011 0.000 0.987 155 I CA -0.476 60.834 61.300 0.017 0.000 1.225 155 I CB 1.635 39.643 38.000 0.012 0.000 1.366 155 I HN 0.084 nan 8.210 nan 0.000 0.466 156 E N 3.421 123.625 120.200 0.006 0.000 2.356 156 E HA 0.761 5.112 4.350 0.002 0.000 0.275 156 E C -0.479 176.122 176.600 0.002 0.000 0.904 156 E CA -0.690 55.712 56.400 0.004 0.000 0.757 156 E CB 2.987 32.690 29.700 0.005 0.000 1.232 156 E HN 0.831 nan 8.360 nan 0.000 0.442 157 G N 1.451 110.252 108.800 0.002 0.000 2.356 157 G HA2 -0.007 3.954 3.960 0.002 0.000 0.266 157 G HA3 -0.007 3.954 3.960 0.002 0.000 0.266 157 G C -1.546 173.355 174.900 0.001 0.000 1.312 157 G CA -0.813 44.288 45.100 0.001 0.000 0.922 157 G HN 0.500 nan 8.290 nan 0.000 0.480 158 E N -0.293 119.907 120.200 0.000 0.000 2.179 158 E HA 0.577 4.928 4.350 0.002 0.000 0.275 158 E C -0.321 176.279 176.600 0.000 0.000 0.945 158 E CA -0.828 55.573 56.400 0.001 0.000 0.792 158 E CB 1.282 30.983 29.700 0.001 0.000 1.125 158 E HN 0.406 nan 8.360 nan 0.000 0.397 159 I N 5.460 126.031 120.570 0.003 0.000 2.505 159 I HA -0.053 4.118 4.170 0.002 0.000 0.287 159 I C 1.229 177.347 176.117 0.002 0.000 1.104 159 I CA -0.023 61.279 61.300 0.003 0.000 1.387 159 I CB 0.932 38.939 38.000 0.010 0.000 1.404 159 I HN 0.567 nan 8.210 nan 0.000 0.528 160 V N 2.014 121.927 119.914 -0.003 0.000 3.431 160 V HA 0.298 4.419 4.120 0.002 0.000 0.253 160 V C 0.502 176.593 176.094 -0.004 0.000 1.184 160 V CA 0.346 62.644 62.300 -0.003 0.000 1.104 160 V CB -0.085 31.734 31.823 -0.006 0.000 0.799 160 V HN 0.772 nan 8.190 nan 0.000 0.462 161 E N -0.405 119.790 120.200 -0.009 0.000 2.304 161 E HA 0.707 5.058 4.350 0.002 0.000 0.277 161 E C -1.691 174.898 176.600 -0.018 0.000 0.898 161 E CA -0.563 55.828 56.400 -0.014 0.000 0.764 161 E CB 2.789 32.473 29.700 -0.026 0.000 1.216 161 E HN 0.404 nan 8.360 nan 0.000 0.419 162 I N 3.031 123.597 120.570 -0.007 0.000 2.644 162 I HA 0.631 4.802 4.170 0.002 0.000 0.291 162 I C -0.738 175.381 176.117 0.004 0.000 1.180 162 I CA -0.683 60.617 61.300 0.001 0.000 1.040 162 I CB 1.498 39.534 38.000 0.060 0.000 1.255 162 I HN 0.782 nan 8.210 nan 0.000 0.422 163 A N 6.134 128.906 122.820 -0.079 0.000 2.555 163 A HA 0.157 4.479 4.320 0.002 0.000 0.233 163 A C 0.192 177.864 177.584 0.145 0.000 1.060 163 A CA 0.245 52.221 52.037 -0.102 0.000 0.759 163 A CB 0.096 18.770 19.000 -0.544 0.000 0.995 163 A HN 0.806 nan 8.150 nan 0.000 0.506 164 E N 0.336 120.644 120.200 0.180 0.000 2.371 164 E HA 0.092 4.444 4.350 0.002 0.000 0.257 164 E C 0.123 176.935 176.600 0.353 0.000 1.134 164 E CA -0.340 56.196 56.400 0.226 0.000 0.919 164 E CB 0.540 30.345 29.700 0.175 0.000 1.025 164 E HN 0.756 nan 8.360 nan 0.000 0.438 165 E N 0.303 120.642 120.200 0.231 0.000 2.493 165 E HA 0.158 4.509 4.350 0.002 0.000 0.255 165 E C -0.275 176.414 176.600 0.148 0.000 0.999 165 E CA 0.082 56.581 56.400 0.164 0.000 0.934 165 E CB 0.237 29.973 29.700 0.060 0.000 0.940 165 E HN 0.593 nan 8.360 nan 0.000 0.473 166 G N 3.759 112.605 108.800 0.076 0.000 2.428 166 G HA2 0.167 4.129 3.960 0.002 0.000 0.305 166 G HA3 0.167 4.129 3.960 0.002 0.000 0.305 166 G C -1.714 172.911 174.900 -0.460 0.000 1.260 166 G CA -0.810 44.172 45.100 -0.196 0.000 0.853 166 G HN 0.528 nan 8.290 nan 0.000 0.480 167 D N -0.049 119.942 120.400 -0.682 0.000 2.391 167 D HA 0.673 5.315 4.640 0.002 0.000 0.245 167 D C -1.383 174.523 176.300 -0.656 0.000 1.069 167 D CA 0.106 53.858 54.000 -0.414 0.000 0.831 167 D CB 1.592 42.315 40.800 -0.129 0.000 1.204 167 D HN 0.351 nan 8.370 nan 0.000 0.503 168 Y N -0.508 119.868 120.300 0.127 0.000 2.544 168 Y HA 0.423 4.974 4.550 0.002 0.000 0.342 168 Y C 0.576 176.570 175.900 0.157 0.000 1.062 168 Y CA -1.301 56.857 58.100 0.097 0.000 1.023 168 Y CB 1.571 40.056 38.460 0.041 0.000 1.308 168 Y HN 0.274 nan 8.280 nan 0.000 0.457 169 T N -1.193 113.525 114.554 0.273 0.000 2.847 169 T HA 0.335 4.687 4.350 0.002 0.000 0.279 169 T C 1.184 176.051 174.700 0.280 0.000 0.984 169 T CA -0.480 61.772 62.100 0.254 0.000 0.988 169 T CB 0.649 69.603 68.868 0.143 0.000 1.040 169 T HN 0.758 nan 8.240 nan 0.000 0.528 170 I N -1.553 119.183 120.570 0.277 0.000 2.676 170 I HA 0.056 4.228 4.170 0.002 0.000 0.259 170 I C 1.775 178.072 176.117 0.300 0.000 1.194 170 I CA 0.857 62.316 61.300 0.264 0.000 1.473 170 I CB -0.419 37.685 38.000 0.174 0.000 1.096 170 I HN 0.477 nan 8.210 nan 0.000 0.443 171 E N 1.865 122.198 120.200 0.222 0.000 2.435 171 E HA 0.049 4.401 4.350 0.002 0.000 0.195 171 E C 0.152 176.816 176.600 0.107 0.000 1.029 171 E CA 0.218 56.744 56.400 0.209 0.000 0.865 171 E CB -0.009 29.779 29.700 0.148 0.000 0.833 171 E HN 0.697 nan 8.360 nan 0.000 0.510 172 E N 1.110 121.359 120.200 0.081 0.000 2.384 172 E HA 0.101 4.452 4.350 0.002 0.000 0.266 172 E C -0.373 176.169 176.600 -0.096 0.000 1.012 172 E CA -0.200 56.200 56.400 0.001 0.000 0.901 172 E CB 1.525 31.241 29.700 0.026 0.000 0.967 172 E HN -0.183 nan 8.360 nan 0.000 0.435 173 V N 4.899 124.741 119.914 -0.120 0.000 2.479 173 V HA -0.054 4.067 4.120 0.002 0.000 0.281 173 V C 0.877 176.797 176.094 -0.290 0.000 1.031 173 V CA 0.287 62.488 62.300 -0.165 0.000 1.038 173 V CB 0.235 31.989 31.823 -0.115 0.000 0.981 173 V HN 0.556 nan 8.190 nan 0.000 0.478 174 I N 2.214 122.563 120.570 -0.369 0.000 4.018 174 I HA 0.748 4.919 4.170 0.002 0.000 0.337 174 I C 0.607 176.505 176.117 -0.365 0.000 1.327 174 I CA -0.065 60.885 61.300 -0.583 0.000 1.100 174 I CB -0.080 37.262 38.000 -1.096 0.000 1.025 174 I HN 0.499 nan 8.210 nan 0.000 0.396 175 A N 0.350 123.043 122.820 -0.212 0.000 2.605 175 A HA 0.796 5.117 4.320 0.002 0.000 0.294 175 A C -1.205 176.329 177.584 -0.082 0.000 1.062 175 A CA -0.813 51.158 52.037 -0.110 0.000 0.682 175 A CB 1.248 20.217 19.000 -0.053 0.000 1.278 175 A HN 0.103 nan 8.150 nan 0.000 0.410 176 K N 0.698 121.066 120.400 -0.053 0.000 2.397 176 K HA 0.638 4.960 4.320 0.002 0.000 0.253 176 K C -1.533 175.052 176.600 -0.025 0.000 0.932 176 K CA -0.678 55.584 56.287 -0.041 0.000 0.795 176 K CB 2.603 35.080 32.500 -0.038 0.000 1.159 176 K HN 0.388 nan 8.250 nan 0.000 0.424 177 V N 3.212 123.113 119.914 -0.022 0.000 2.448 177 V HA 0.237 4.358 4.120 0.002 0.000 0.295 177 V C -0.254 175.833 176.094 -0.012 0.000 1.025 177 V CA -0.824 61.468 62.300 -0.013 0.000 0.859 177 V CB 1.551 33.367 31.823 -0.010 0.000 0.988 177 V HN 0.611 nan 8.190 nan 0.000 0.431 178 K N 4.038 124.434 120.400 -0.008 0.000 2.284 178 K HA 0.300 4.621 4.320 0.002 0.000 0.287 178 K C 0.475 177.073 176.600 -0.004 0.000 1.081 178 K CA -0.274 56.009 56.287 -0.006 0.000 0.910 178 K CB 0.715 33.212 32.500 -0.005 0.000 1.088 178 K HN 0.899 nan 8.250 nan 0.000 0.478 179 T N 1.784 116.335 114.554 -0.005 0.000 2.766 179 T HA 0.182 4.534 4.350 0.002 0.000 0.295 179 T C -1.685 173.014 174.700 -0.002 0.000 1.024 179 T CA -1.470 60.629 62.100 -0.003 0.000 1.018 179 T CB 0.820 69.686 68.868 -0.003 0.000 1.002 179 T HN 0.355 nan 8.240 nan 0.000 0.532 180 P HA -0.087 nan 4.420 nan 0.000 0.216 180 P C 1.965 179.265 177.300 -0.001 0.000 1.150 180 P CA 1.029 64.129 63.100 -0.000 0.000 0.843 180 P CB -0.176 31.524 31.700 0.001 0.000 0.787 181 S N -2.015 113.684 115.700 -0.001 0.000 2.365 181 S HA -0.092 4.379 4.470 0.002 0.000 0.225 181 S C 1.673 176.271 174.600 -0.003 0.000 1.039 181 S CA 2.010 60.209 58.200 -0.002 0.000 1.033 181 S CB -0.962 62.236 63.200 -0.003 0.000 0.887 181 S HN 0.366 nan 8.310 nan 0.000 0.447 182 G N 0.044 108.842 108.800 -0.003 0.000 2.227 182 G HA2 -0.162 3.799 3.960 0.002 0.000 0.168 182 G HA3 -0.162 3.799 3.960 0.002 0.000 0.168 182 G C -0.117 174.780 174.900 -0.005 0.000 1.006 182 G CA 0.114 45.212 45.100 -0.004 0.000 0.684 182 G HN 0.528 nan 8.290 nan 0.000 0.489 183 E N 0.991 121.188 120.200 -0.006 0.000 2.414 183 E HA 0.339 4.691 4.350 0.002 0.000 0.263 183 E C 0.475 177.069 176.600 -0.010 0.000 1.000 183 E CA -0.250 56.146 56.400 -0.008 0.000 0.914 183 E CB 0.309 30.004 29.700 -0.008 0.000 0.948 183 E HN 0.193 nan 8.360 nan 0.000 0.444 184 I N 5.046 125.609 120.570 -0.012 0.000 2.325 184 I HA 0.191 4.362 4.170 0.002 0.000 0.291 184 I C 0.149 176.254 176.117 -0.019 0.000 1.019 184 I CA -0.338 60.953 61.300 -0.015 0.000 1.302 184 I CB 0.872 38.863 38.000 -0.015 0.000 1.401 184 I HN 0.344 nan 8.210 nan 0.000 0.485 185 K N 6.076 126.463 120.400 -0.021 0.000 2.244 185 K HA 0.432 4.753 4.320 0.002 0.000 0.260 185 K C -0.340 176.238 176.600 -0.037 0.000 0.951 185 K CA -0.590 55.681 56.287 -0.027 0.000 0.826 185 K CB 2.193 34.680 32.500 -0.022 0.000 1.108 185 K HN 0.519 nan 8.250 nan 0.000 0.433 186 E N 3.251 123.423 120.200 -0.047 0.000 2.174 186 E HA 0.306 4.658 4.350 0.002 0.000 0.282 186 E C -0.466 176.084 176.600 -0.084 0.000 0.992 186 E CA -0.464 55.898 56.400 -0.063 0.000 0.803 186 E CB 1.228 30.892 29.700 -0.061 0.000 1.090 186 E HN 0.237 nan 8.360 nan 0.000 0.396 187 L N 3.563 124.729 121.223 -0.094 0.000 2.307 187 L HA 0.453 4.795 4.340 0.002 0.000 0.284 187 L C 0.126 176.907 176.870 -0.149 0.000 1.023 187 L CA -0.624 54.150 54.840 -0.110 0.000 0.810 187 L CB 1.168 43.182 42.059 -0.075 0.000 1.231 187 L HN 0.339 nan 8.230 nan 0.000 0.423 188 K N 2.024 122.318 120.400 -0.176 0.000 2.303 188 K HA 0.500 4.821 4.320 0.002 0.000 0.233 188 K C 0.551 177.086 176.600 -0.109 0.000 1.046 188 K CA -0.812 55.373 56.287 -0.171 0.000 0.895 188 K CB 1.805 34.157 32.500 -0.246 0.000 1.220 188 K HN 0.514 nan 8.250 nan 0.000 0.470 189 M N 0.603 120.198 119.600 -0.008 0.000 2.619 189 M HA 0.006 4.487 4.480 0.002 0.000 0.251 189 M C -0.223 176.151 176.300 0.124 0.000 1.106 189 M CA 1.021 56.357 55.300 0.060 0.000 1.086 189 M CB 0.003 32.637 32.600 0.056 0.000 1.465 189 M HN 0.494 nan 8.290 nan 0.000 0.506 190 Y N -0.682 119.602 120.300 -0.027 0.000 2.662 190 Y HA 0.681 5.232 4.550 0.002 0.000 0.335 190 Y C -0.785 175.107 175.900 -0.012 0.000 1.066 190 Y CA -1.560 56.519 58.100 -0.035 0.000 1.116 190 Y CB 0.723 39.144 38.460 -0.066 0.000 1.308 190 Y HN 0.100 nan 8.280 nan 0.000 0.502 191 Q N 0.636 120.415 119.800 -0.034 0.000 2.534 191 Q HA 0.645 4.987 4.340 0.002 0.000 0.290 191 Q C -1.836 174.198 176.000 0.058 0.000 0.991 191 Q CA -1.302 54.441 55.803 -0.100 0.000 0.783 191 Q CB 2.538 31.276 28.738 0.000 0.000 1.470 191 Q HN 0.847 nan 8.270 nan 0.000 0.406 192 R N 0.349 120.894 120.500 0.076 0.000 2.778 192 R HA 0.592 4.933 4.340 0.002 0.000 0.277 192 R C -1.440 174.988 176.300 0.214 0.000 0.977 192 R CA -0.608 55.565 56.100 0.121 0.000 0.950 192 R CB 1.944 32.289 30.300 0.075 0.000 1.165 192 R HN 0.710 nan 8.270 nan 0.000 0.474 193 W N 3.612 124.896 121.300 -0.028 0.000 3.256 193 W HA 0.328 4.990 4.660 0.002 0.000 0.324 193 W C -2.953 173.565 176.519 -0.002 0.000 1.196 193 W CA -2.265 55.073 57.345 -0.012 0.000 1.206 193 W CB 2.101 31.557 29.460 -0.007 0.000 1.385 193 W HN 0.352 nan 8.180 nan 0.000 0.522 194 P HA 0.000 nan 4.420 nan 0.000 0.276 194 P C 0.939 178.238 177.300 -0.000 0.000 1.264 194 P CA 0.173 63.100 63.100 -0.289 0.000 0.769 194 P CB 0.682 32.139 31.700 -0.405 0.000 0.840 195 V N 2.585 122.564 119.914 0.108 0.000 2.568 195 V HA -0.208 3.913 4.120 0.002 0.000 0.253 195 V C 1.579 177.808 176.094 0.226 0.000 1.072 195 V CA 1.450 63.880 62.300 0.218 0.000 1.084 195 V CB -0.976 30.954 31.823 0.180 0.000 0.676 195 V HN 0.365 nan 8.190 nan 0.000 0.469 196 R N 0.205 120.760 120.500 0.093 0.000 2.310 196 R HA 0.347 4.689 4.340 0.002 0.000 0.202 196 R C 0.059 176.420 176.300 0.101 0.000 0.933 196 R CA 0.189 56.311 56.100 0.037 0.000 1.054 196 R CB 0.407 30.656 30.300 -0.085 0.000 0.985 196 R HN 0.526 nan 8.270 nan 0.000 0.489 197 V N 3.182 123.194 119.914 0.162 0.000 2.417 197 V HA 0.127 4.248 4.120 0.002 0.000 0.291 197 V C 0.183 176.548 176.094 0.453 0.000 1.024 197 V CA -1.180 61.252 62.300 0.220 0.000 0.861 197 V CB 1.865 33.728 31.823 0.066 0.000 0.985 197 V HN 0.159 nan 8.190 nan 0.000 0.436 198 K N 5.340 125.936 120.400 0.326 0.000 2.472 198 K HA 0.147 4.468 4.320 0.002 0.000 0.280 198 K C 0.185 176.970 176.600 0.308 0.000 1.028 198 K CA -0.258 56.205 56.287 0.293 0.000 1.045 198 K CB 1.024 33.656 32.500 0.219 0.000 0.902 198 K HN 0.693 nan 8.250 nan 0.000 0.478 199 R N 4.602 125.176 120.500 0.122 0.000 2.442 199 R HA 0.143 4.484 4.340 0.002 0.000 0.291 199 R C -2.073 174.178 176.300 -0.083 0.000 1.069 199 R CA -1.196 54.742 56.100 -0.270 0.000 1.022 199 R CB 0.528 30.434 30.300 -0.656 0.000 0.976 199 R HN 0.575 nan 8.270 nan 0.000 0.443 200 P HA 0.178 nan 4.420 nan 0.000 0.278 200 P C -1.683 175.558 177.300 -0.099 0.000 1.258 200 P CA -0.140 62.851 63.100 -0.182 0.000 0.811 200 P CB 0.648 32.281 31.700 -0.113 0.000 1.063 201 Y N -2.641 117.626 120.300 -0.055 0.000 2.705 201 Y HA 0.494 5.046 4.550 0.002 0.000 0.332 201 Y C 1.054 176.929 175.900 -0.041 0.000 1.221 201 Y CA -1.078 56.981 58.100 -0.067 0.000 1.059 201 Y CB 0.454 38.869 38.460 -0.075 0.000 1.298 201 Y HN 0.096 nan 8.280 nan 0.000 0.459 202 K N 0.042 120.540 120.400 0.163 0.000 2.098 202 K HA 0.079 4.400 4.320 0.002 0.000 0.203 202 K C -0.294 176.408 176.600 0.170 0.000 1.051 202 K CA 1.416 57.758 56.287 0.092 0.000 0.957 202 K CB 0.416 32.950 32.500 0.057 0.000 0.738 202 K HN 0.733 nan 8.250 nan 0.000 0.447 203 E N 0.793 121.167 120.200 0.290 0.000 2.347 203 E HA 0.119 4.471 4.350 0.002 0.000 0.285 203 E C -1.848 174.842 176.600 0.150 0.000 0.925 203 E CA -0.533 56.012 56.400 0.241 0.000 0.779 203 E CB 1.623 31.399 29.700 0.127 0.000 1.233 203 E HN -0.194 nan 8.360 nan 0.000 0.414 204 K N 4.777 125.254 120.400 0.128 0.000 2.284 204 K HA 0.304 4.625 4.320 0.002 0.000 0.287 204 K C -0.649 175.934 176.600 -0.028 0.000 1.081 204 K CA -0.231 55.998 56.287 -0.098 0.000 0.910 204 K CB 0.323 32.791 32.500 -0.054 0.000 1.088 204 K HN 0.432 nan 8.250 nan 0.000 0.478 205 L N 6.675 127.863 121.223 -0.059 0.000 2.439 205 L HA 0.321 4.662 4.340 0.002 0.000 0.269 205 L C -1.606 175.258 176.870 -0.011 0.000 1.179 205 L CA -1.931 52.899 54.840 -0.017 0.000 0.828 205 L CB 0.401 42.447 42.059 -0.022 0.000 1.106 205 L HN 0.655 nan 8.230 nan 0.000 0.467 206 P HA 0.189 nan 4.420 nan 0.000 0.275 206 P C -2.540 174.768 177.300 0.012 0.000 1.228 206 P CA -1.445 61.673 63.100 0.031 0.000 0.786 206 P CB -0.275 31.455 31.700 0.051 0.000 0.927 207 P HA -0.057 nan 4.420 nan 0.000 0.259 207 P C 0.483 177.770 177.300 -0.022 0.000 1.163 207 P CA 0.851 63.925 63.100 -0.043 0.000 0.760 207 P CB 0.421 32.150 31.700 0.049 0.000 0.762 208 E N 2.068 122.220 120.200 -0.079 0.000 2.820 208 E HA 0.060 4.412 4.350 0.002 0.000 0.210 208 E C -0.714 175.823 176.600 -0.105 0.000 1.005 208 E CA 0.135 56.513 56.400 -0.036 0.000 1.678 208 E CB 0.726 30.427 29.700 0.002 0.000 2.013 208 E HN 0.145 nan 8.360 nan 0.000 1.011 209 V N 4.922 124.702 119.914 -0.223 0.000 2.417 209 V HA 0.435 4.557 4.120 0.002 0.000 0.291 209 V C -2.406 173.375 176.094 -0.522 0.000 1.024 209 V CA -1.834 60.190 62.300 -0.461 0.000 0.861 209 V CB 1.435 33.033 31.823 -0.376 0.000 0.985 209 V HN 0.178 nan 8.190 nan 0.000 0.436 210 P HA 0.160 nan 4.420 nan 0.000 0.275 210 P C -0.642 176.397 177.300 -0.435 0.000 1.228 210 P CA -0.450 62.364 63.100 -0.476 0.000 0.786 210 P CB 1.274 32.699 31.700 -0.459 0.000 0.927 211 L N 4.199 125.293 121.223 -0.215 0.000 2.325 211 L HA 0.203 4.544 4.340 0.002 0.000 0.284 211 L C -0.084 176.739 176.870 -0.078 0.000 1.089 211 L CA -0.220 54.541 54.840 -0.132 0.000 0.836 211 L CB -0.576 41.466 42.059 -0.028 0.000 1.184 211 L HN 0.182 nan 8.230 nan 0.000 0.444 212 I N 5.254 125.754 120.570 -0.116 0.000 2.379 212 I HA 0.080 4.252 4.170 0.002 0.000 0.290 212 I C 1.477 177.645 176.117 0.085 0.000 1.063 212 I CA 0.245 61.525 61.300 -0.033 0.000 1.351 212 I CB 0.707 38.663 38.000 -0.073 0.000 1.410 212 I HN 0.788 nan 8.210 nan 0.000 0.505 213 T N 1.038 115.639 114.554 0.077 0.000 3.037 213 T HA 0.157 4.509 4.350 0.002 0.000 0.251 213 T C 1.373 176.124 174.700 0.086 0.000 1.079 213 T CA 0.510 62.673 62.100 0.103 0.000 1.067 213 T CB 0.392 69.258 68.868 -0.002 0.000 0.948 213 T HN 0.872 nan 8.240 nan 0.000 0.496 214 G N 1.489 110.209 108.800 -0.132 0.000 2.184 214 G HA2 -0.213 3.749 3.960 0.002 0.000 0.264 214 G HA3 -0.213 3.749 3.960 0.002 0.000 0.264 214 G C -0.119 174.518 174.900 -0.439 0.000 0.975 214 G CA 0.069 44.797 45.100 -0.620 0.000 0.642 214 G HN 0.650 nan 8.290 nan 0.000 0.536 215 Q N 0.018 119.678 119.800 -0.234 0.000 2.340 215 Q HA 0.468 4.810 4.340 0.002 0.000 0.259 215 Q C 1.383 177.280 176.000 -0.172 0.000 0.964 215 Q CA -0.637 55.041 55.803 -0.208 0.000 0.900 215 Q CB 1.086 29.723 28.738 -0.168 0.000 1.228 215 Q HN 0.491 nan 8.270 nan 0.000 0.449 216 R N 0.875 121.234 120.500 -0.235 0.000 2.096 216 R HA -0.156 4.186 4.340 0.002 0.000 0.240 216 R C 1.940 178.198 176.300 -0.070 0.000 1.139 216 R CA 1.521 57.461 56.100 -0.268 0.000 0.952 216 R CB -0.246 29.659 30.300 -0.659 0.000 0.854 216 R HN 0.397 nan 8.270 nan 0.000 0.436 217 V N 1.135 121.068 119.914 0.033 0.000 2.427 217 V HA -0.187 3.934 4.120 0.002 0.000 0.248 217 V C 1.955 178.206 176.094 0.262 0.000 1.051 217 V CA 1.606 64.072 62.300 0.277 0.000 1.048 217 V CB -0.141 31.879 31.823 0.328 0.000 0.666 217 V HN 0.250 nan 8.190 nan 0.000 0.456 218 I N 0.016 120.650 120.570 0.107 0.000 2.162 218 I HA -0.132 4.039 4.170 0.002 0.000 0.238 218 I C 2.306 178.535 176.117 0.185 0.000 1.076 218 I CA 1.835 63.205 61.300 0.116 0.000 1.353 218 I CB -0.628 37.218 38.000 -0.258 0.000 1.063 218 I HN 0.265 nan 8.210 nan 0.000 0.408 219 D N 0.461 120.924 120.400 0.104 0.000 2.182 219 D HA -0.134 4.507 4.640 0.002 0.000 0.201 219 D C 2.137 178.519 176.300 0.137 0.000 0.986 219 D CA 1.544 55.655 54.000 0.184 0.000 0.847 219 D CB -0.249 40.681 40.800 0.216 0.000 0.942 219 D HN 0.341 nan 8.370 nan 0.000 0.467 220 T N -0.758 113.758 114.554 -0.063 0.000 2.866 220 T HA 0.057 4.408 4.350 0.002 0.000 0.250 220 T C 1.741 176.084 174.700 -0.596 0.000 1.033 220 T CA 0.512 62.376 62.100 -0.392 0.000 1.145 220 T CB -0.229 68.198 68.868 -0.734 0.000 0.866 220 T HN 0.108 nan 8.240 nan 0.000 0.434 221 F N -0.315 119.473 119.950 -0.270 0.000 2.559 221 F HA 0.371 4.900 4.527 0.002 0.000 0.286 221 F C 0.323 175.676 175.800 -0.745 0.000 1.108 221 F CA -0.139 57.443 58.000 -0.698 0.000 1.436 221 F CB 0.452 38.768 39.000 -1.139 0.000 1.130 221 F HN 0.026 nan 8.300 nan 0.000 0.584 222 F N 1.181 121.390 119.950 0.432 0.000 2.577 222 F HA 0.361 4.890 4.527 0.003 0.000 0.342 222 F C -2.696 173.453 175.800 0.581 0.000 1.479 222 F CA -3.363 54.930 58.000 0.488 0.000 1.110 222 F CB -0.578 38.772 39.000 0.583 0.000 1.306 222 F HN -0.290 nan 8.300 nan 0.000 0.554 223 P HA 0.052 nan 4.420 nan 0.000 0.271 223 P C -0.575 177.049 177.300 0.540 0.000 1.218 223 P CA -0.122 63.277 63.100 0.498 0.000 0.780 223 P CB 1.260 33.209 31.700 0.414 0.000 0.901 224 Q N 1.792 121.869 119.800 0.462 0.000 2.271 224 Q HA 0.578 4.920 4.340 0.002 0.000 0.258 224 Q C -1.018 174.982 176.000 -0.000 0.000 0.936 224 Q CA -0.722 55.279 55.803 0.329 0.000 0.909 224 Q CB 1.103 30.101 28.738 0.434 0.000 1.253 224 Q HN 0.537 nan 8.270 nan 0.000 0.440 225 A N 4.142 126.714 122.820 -0.413 0.000 2.340 225 A HA 0.386 4.707 4.320 0.002 0.000 0.268 225 A C -0.600 176.776 177.584 -0.347 0.000 1.100 225 A CA -0.564 51.160 52.037 -0.521 0.000 0.803 225 A CB 0.344 18.782 19.000 -0.937 0.000 1.043 225 A HN 0.820 nan 8.150 nan 0.000 0.488 226 K N 0.703 120.937 120.400 -0.277 0.000 2.436 226 K HA 0.325 4.647 4.320 0.002 0.000 0.282 226 K C 1.032 177.514 176.600 -0.197 0.000 1.044 226 K CA 1.173 57.341 56.287 -0.199 0.000 1.028 226 K CB 0.149 32.538 32.500 -0.186 0.000 0.919 226 K HN 1.371 nan 8.250 nan 0.000 0.474 227 G N 2.089 110.801 108.800 -0.147 0.000 2.176 227 G HA2 -0.204 3.758 3.960 0.002 0.000 0.232 227 G HA3 -0.204 3.758 3.960 0.002 0.000 0.232 227 G C 0.451 175.293 174.900 -0.097 0.000 0.986 227 G CA -0.327 44.698 45.100 -0.126 0.000 0.643 227 G HN 0.848 nan 8.290 nan 0.000 0.522 228 G N -0.545 108.177 108.800 -0.131 0.000 2.557 228 G HA2 0.731 4.692 3.960 0.002 0.000 0.292 228 G HA3 0.731 4.692 3.960 0.002 0.000 0.292 228 G C 0.175 175.153 174.900 0.131 0.000 1.237 228 G CA 0.610 45.704 45.100 -0.010 0.000 0.978 228 G HN 1.351 nan 8.290 nan 0.000 0.498 229 T N -2.941 111.762 114.554 0.248 0.000 2.841 229 T HA 0.730 5.082 4.350 0.002 0.000 0.285 229 T C -0.457 174.265 174.700 0.037 0.000 0.991 229 T CA -0.364 61.827 62.100 0.151 0.000 0.966 229 T CB 1.768 70.699 68.868 0.104 0.000 0.962 229 T HN 1.310 nan 8.240 nan 0.000 0.438 230 A N 2.023 124.831 122.820 -0.019 0.000 2.449 230 A HA 0.976 5.297 4.320 0.002 0.000 0.302 230 A C -0.376 177.137 177.584 -0.119 0.000 1.048 230 A CA -0.904 50.972 52.037 -0.269 0.000 0.708 230 A CB 1.505 20.132 19.000 -0.621 0.000 1.274 230 A HN 1.518 nan 8.150 nan 0.000 0.410 231 A N 1.238 123.973 122.820 -0.142 0.000 2.356 231 A HA 0.896 5.218 4.320 0.002 0.000 0.323 231 A C -0.735 176.928 177.584 0.132 0.000 1.119 231 A CA -0.556 51.537 52.037 0.095 0.000 0.790 231 A CB 0.980 20.078 19.000 0.164 0.000 1.273 231 A HN 1.567 nan 8.150 nan 0.000 0.452 232 I N 1.037 121.755 120.570 0.246 0.000 2.752 232 I HA 0.478 4.649 4.170 0.002 0.000 0.295 232 I C -2.829 173.452 176.117 0.272 0.000 1.219 232 I CA -2.634 58.794 61.300 0.213 0.000 1.030 232 I CB 2.886 41.102 38.000 0.359 0.000 1.259 232 I HN 0.365 nan 8.210 nan 0.000 0.423 233 P HA 0.160 nan 4.420 nan 0.000 0.264 233 P C -0.348 177.078 177.300 0.211 0.000 1.193 233 P CA 0.146 63.457 63.100 0.352 0.000 0.763 233 P CB 0.584 32.489 31.700 0.342 0.000 0.810 234 G N 4.201 113.063 108.800 0.103 0.000 2.532 234 G HA2 0.553 4.515 3.960 0.002 0.000 0.291 234 G HA3 0.553 4.515 3.960 0.002 0.000 0.291 234 G C -2.506 172.421 174.900 0.045 0.000 1.349 234 G CA -1.290 43.783 45.100 -0.045 0.000 1.038 234 G HN 0.313 nan 8.290 nan 0.000 0.518 235 P HA 0.249 nan 4.420 nan 0.000 0.276 235 P C 0.248 177.584 177.300 0.060 0.000 1.252 235 P CA -0.483 62.576 63.100 -0.069 0.000 0.802 235 P CB 1.080 32.780 31.700 0.000 0.000 1.035 236 F N 0.254 120.247 119.950 0.071 0.000 2.171 236 F HA -0.099 4.430 4.527 0.003 0.000 0.300 236 F C 2.594 178.473 175.800 0.131 0.000 1.090 236 F CA 0.974 59.022 58.000 0.081 0.000 1.293 236 F CB -0.683 38.392 39.000 0.125 0.000 1.013 236 F HN 0.422 nan 8.300 nan 0.000 0.486 237 G N -0.685 108.323 108.800 0.347 0.000 2.586 237 G HA2 -0.193 3.768 3.960 0.002 0.000 0.215 237 G HA3 -0.193 3.768 3.960 0.002 0.000 0.215 237 G C 0.751 175.800 174.900 0.248 0.000 1.128 237 G CA 0.202 45.480 45.100 0.297 0.000 0.774 237 G HN 0.217 nan 8.290 nan 0.000 0.543 238 S N 0.083 115.920 115.700 0.228 0.000 2.546 238 S HA 0.336 4.808 4.470 0.002 0.000 0.290 238 S C 1.583 176.315 174.600 0.219 0.000 1.290 238 S CA 0.192 58.510 58.200 0.196 0.000 1.069 238 S CB 0.916 64.227 63.200 0.184 0.000 0.846 238 S HN 0.268 nan 8.310 nan 0.000 0.495 239 G N 3.930 112.831 108.800 0.169 0.000 3.141 239 G HA2 0.068 4.029 3.960 0.002 0.000 0.218 239 G HA3 0.068 4.029 3.960 0.002 0.000 0.218 239 G C 1.073 176.054 174.900 0.136 0.000 1.170 239 G CA -0.252 44.934 45.100 0.143 0.000 0.769 239 G HN 0.723 nan 8.290 nan 0.000 0.546 240 K N 0.044 120.540 120.400 0.160 0.000 2.365 240 K HA 0.093 4.414 4.320 0.002 0.000 0.197 240 K C 0.744 177.473 176.600 0.215 0.000 1.042 240 K CA 0.926 57.321 56.287 0.180 0.000 0.987 240 K CB 0.294 32.902 32.500 0.181 0.000 0.779 240 K HN 0.444 nan 8.250 nan 0.000 0.484 241 T N -3.967 110.705 114.554 0.196 0.000 2.868 241 T HA 0.343 4.694 4.350 0.002 0.000 0.306 241 T C 0.172 174.988 174.700 0.194 0.000 1.224 241 T CA -0.785 61.431 62.100 0.193 0.000 1.012 241 T CB 1.794 70.800 68.868 0.229 0.000 1.221 241 T HN -0.156 nan 8.240 nan 0.000 0.499 242 V N -2.342 117.665 119.914 0.155 0.000 3.330 242 V HA 0.303 4.425 4.120 0.002 0.000 0.309 242 V C 1.679 177.881 176.094 0.179 0.000 1.481 242 V CA 0.447 62.882 62.300 0.225 0.000 1.068 242 V CB -0.625 31.190 31.823 -0.013 0.000 0.935 242 V HN 0.908 nan 8.190 nan 0.000 0.453 243 T N 2.115 116.735 114.554 0.109 0.000 2.720 243 T HA -0.217 4.135 4.350 0.002 0.000 0.268 243 T C 2.021 176.715 174.700 -0.010 0.000 1.037 243 T CA 2.575 64.696 62.100 0.035 0.000 1.144 243 T CB -0.291 68.591 68.868 0.023 0.000 0.864 243 T HN 0.821 nan 8.240 nan 0.000 0.444 244 Q N 1.424 121.201 119.800 -0.039 0.000 2.077 244 Q HA -0.258 4.084 4.340 0.002 0.000 0.206 244 Q C 1.808 177.628 176.000 -0.301 0.000 0.989 244 Q CA 2.196 57.867 55.803 -0.221 0.000 0.853 244 Q CB -0.942 27.643 28.738 -0.254 0.000 0.907 244 Q HN 0.687 nan 8.270 nan 0.000 0.418 245 H N 0.870 119.915 119.070 -0.042 0.000 2.363 245 H HA 0.020 4.578 4.556 0.003 0.000 0.301 245 H C 2.358 177.648 175.328 -0.064 0.000 1.074 245 H CA 1.351 57.350 56.048 -0.081 0.000 1.354 245 H CB -0.019 29.669 29.762 -0.122 0.000 1.397 245 H HN 0.246 nan 8.280 nan 0.000 0.516 246 Q N 0.697 120.554 119.800 0.096 0.000 2.096 246 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 246 Q C 2.514 178.607 176.000 0.155 0.000 0.982 246 Q CA 1.041 56.946 55.803 0.170 0.000 0.850 246 Q CB -0.415 28.402 28.738 0.132 0.000 0.901 246 Q HN 0.498 nan 8.270 nan 0.000 0.422 247 L N 0.094 121.343 121.223 0.043 0.000 2.012 247 L HA -0.223 4.119 4.340 0.002 0.000 0.210 247 L C 2.523 179.410 176.870 0.027 0.000 1.073 247 L CA 1.342 56.196 54.840 0.023 0.000 0.748 247 L CB -0.745 41.298 42.059 -0.027 0.000 0.891 247 L HN 0.149 nan 8.230 nan 0.000 0.431 248 A N 0.927 123.739 122.820 -0.013 0.000 1.908 248 A HA -0.229 4.093 4.320 0.002 0.000 0.218 248 A C 2.252 179.792 177.584 -0.073 0.000 1.181 248 A CA 2.173 54.199 52.037 -0.018 0.000 0.627 248 A CB -0.404 18.596 19.000 -0.001 0.000 0.818 248 A HN 0.582 nan 8.150 nan 0.000 0.445 249 K N -2.972 117.346 120.400 -0.135 0.000 2.356 249 K HA 0.024 4.345 4.320 0.002 0.000 0.195 249 K C 1.419 177.772 176.600 -0.412 0.000 1.037 249 K CA 0.569 56.653 56.287 -0.338 0.000 1.014 249 K CB -0.145 32.040 32.500 -0.524 0.000 0.815 249 K HN 0.625 nan 8.250 nan 0.000 0.507 250 W N 2.084 123.357 121.300 -0.046 0.000 2.915 250 W HA 0.262 4.923 4.660 0.002 0.000 0.276 250 W C 0.118 176.648 176.519 0.018 0.000 1.215 250 W CA -0.629 56.701 57.345 -0.024 0.000 1.514 250 W CB 0.611 30.136 29.460 0.108 0.000 1.017 250 W HN -0.212 nan 8.180 nan 0.000 0.598 251 S N 2.294 118.115 115.700 0.202 0.000 2.558 251 S HA -0.080 4.392 4.470 0.002 0.000 0.291 251 S C 0.382 175.026 174.600 0.073 0.000 1.306 251 S CA 0.165 58.443 58.200 0.129 0.000 1.056 251 S CB 0.245 63.491 63.200 0.077 0.000 0.836 251 S HN 0.187 nan 8.310 nan 0.000 0.504 252 D N 0.873 121.307 120.400 0.057 0.000 3.032 252 D HA 0.275 4.916 4.640 0.002 0.000 0.241 252 D C 0.043 176.330 176.300 -0.021 0.000 1.196 252 D CA -0.329 53.680 54.000 0.015 0.000 0.927 252 D CB -0.450 40.359 40.800 0.016 0.000 1.129 252 D HN 0.399 nan 8.370 nan 0.000 0.458 253 A N 0.596 123.398 122.820 -0.029 0.000 2.312 253 A HA 0.350 4.671 4.320 0.002 0.000 0.326 253 A C 0.885 178.414 177.584 -0.091 0.000 1.172 253 A CA -0.643 51.365 52.037 -0.049 0.000 0.821 253 A CB 1.189 20.162 19.000 -0.046 0.000 1.166 253 A HN 0.073 nan 8.150 nan 0.000 0.493 254 Q N 0.248 119.976 119.800 -0.121 0.000 2.245 254 Q HA 0.139 4.480 4.340 0.002 0.000 0.201 254 Q C 0.008 175.807 176.000 -0.335 0.000 0.955 254 Q CA 1.132 56.794 55.803 -0.234 0.000 0.870 254 Q CB 0.109 28.644 28.738 -0.339 0.000 0.945 254 Q HN 0.503 nan 8.270 nan 0.000 0.461 255 V N -0.103 119.618 119.914 -0.321 0.000 2.789 255 V HA 0.474 4.595 4.120 0.002 0.000 0.311 255 V C -0.907 175.051 176.094 -0.227 0.000 1.073 255 V CA -0.973 61.093 62.300 -0.391 0.000 0.921 255 V CB 2.462 33.876 31.823 -0.682 0.000 1.009 255 V HN -0.223 nan 8.190 nan 0.000 0.426 256 V N 5.047 124.849 119.914 -0.186 0.000 2.540 256 V HA 0.545 4.666 4.120 0.002 0.000 0.302 256 V C -0.774 175.303 176.094 -0.028 0.000 1.035 256 V CA -0.545 61.713 62.300 -0.071 0.000 0.873 256 V CB 1.882 33.686 31.823 -0.032 0.000 0.992 256 V HN 0.584 nan 8.190 nan 0.000 0.428 257 I N 4.780 125.368 120.570 0.031 0.000 2.362 257 I HA 0.409 4.580 4.170 0.002 0.000 0.289 257 I C -0.794 175.393 176.117 0.117 0.000 0.994 257 I CA -0.894 60.455 61.300 0.082 0.000 1.158 257 I CB 1.117 39.177 38.000 0.100 0.000 1.315 257 I HN 0.637 nan 8.210 nan 0.000 0.451 258 Y N 6.757 127.052 120.300 -0.008 0.000 2.328 258 Y HA 0.565 5.117 4.550 0.003 0.000 0.336 258 Y C -0.188 175.711 175.900 -0.002 0.000 0.960 258 Y CA -0.575 57.515 58.100 -0.017 0.000 1.134 258 Y CB 1.530 39.941 38.460 -0.082 0.000 1.166 258 Y HN 0.430 nan 8.280 nan 0.000 0.464 259 I N 6.347 126.818 120.570 -0.164 0.000 2.377 259 I HA 0.308 4.479 4.170 0.002 0.000 0.282 259 I C 0.668 176.710 176.117 -0.125 0.000 1.091 259 I CA -0.471 60.778 61.300 -0.085 0.000 1.207 259 I CB 0.761 38.687 38.000 -0.123 0.000 1.429 259 I HN 0.841 nan 8.210 nan 0.000 0.491 260 G N 4.817 113.691 108.800 0.123 0.000 2.356 260 G HA2 0.292 4.253 3.960 0.002 0.000 0.273 260 G HA3 0.292 4.253 3.960 0.002 0.000 0.273 260 G C -0.519 174.427 174.900 0.076 0.000 1.213 260 G CA -0.037 45.196 45.100 0.222 0.000 0.955 260 G HN 0.583 nan 8.290 nan 0.000 0.454 261 C N 1.655 120.959 119.300 0.007 0.000 2.470 261 C HA 0.866 5.327 4.460 0.002 0.000 0.341 261 C C 1.664 176.659 174.990 0.008 0.000 1.190 261 C CA 1.094 60.091 59.018 -0.035 0.000 1.904 261 C CB 1.004 28.639 27.740 -0.175 0.000 2.354 261 C HN 1.515 nan 8.230 nan 0.000 0.509 262 G N 1.210 110.031 108.800 0.036 0.000 4.236 262 G HA2 -0.272 3.689 3.960 0.002 0.000 0.222 262 G HA3 -0.272 3.689 3.960 0.002 0.000 0.222 262 G C 0.032 174.966 174.900 0.056 0.000 1.354 262 G CA 0.624 45.755 45.100 0.051 0.000 0.966 262 G HN 1.121 nan 8.290 nan 0.000 0.624 263 E N 0.417 120.655 120.200 0.063 0.000 2.504 263 E HA -0.150 4.201 4.350 0.002 0.000 0.183 263 E C 0.274 176.911 176.600 0.062 0.000 1.857 263 E CA 1.114 57.557 56.400 0.072 0.000 0.670 263 E CB -0.343 29.402 29.700 0.075 0.000 1.024 263 E HN 0.734 nan 8.360 nan 0.000 0.322 264 R N 0.555 121.092 120.500 0.062 0.000 2.740 264 R HA 0.550 4.891 4.340 0.002 0.000 0.282 264 R C 1.095 177.427 176.300 0.052 0.000 0.969 264 R CA 0.670 56.801 56.100 0.053 0.000 0.918 264 R CB 1.612 31.941 30.300 0.048 0.000 1.175 264 R HN 0.383 nan 8.270 nan 0.000 0.464 265 G N 3.094 111.920 108.800 0.045 0.000 4.825 265 G HA2 -0.473 3.489 3.960 0.002 0.000 0.224 265 G HA3 -0.473 3.489 3.960 0.002 0.000 0.224 265 G C 0.413 175.339 174.900 0.043 0.000 1.356 265 G CA 1.149 46.274 45.100 0.042 0.000 0.966 265 G HN 0.830 nan 8.290 nan 0.000 0.690 266 N N -0.706 118.025 118.700 0.051 0.000 2.082 266 N HA 0.219 4.960 4.740 0.002 0.000 0.228 266 N C 1.082 176.634 175.510 0.069 0.000 1.341 266 N CA 0.926 54.009 53.050 0.054 0.000 0.873 266 N CB 0.111 38.628 38.487 0.049 0.000 1.137 266 N HN 0.336 nan 8.380 nan 0.000 0.505 267 E N 0.020 120.266 120.200 0.077 0.000 2.478 267 E HA -0.022 4.329 4.350 0.002 0.000 0.198 267 E C 0.639 177.298 176.600 0.098 0.000 1.046 267 E CA 0.527 56.987 56.400 0.100 0.000 0.870 267 E CB 0.165 29.926 29.700 0.102 0.000 0.818 267 E HN 0.387 nan 8.360 nan 0.000 0.527 268 M N -1.033 118.612 119.600 0.075 0.000 2.382 268 M HA 0.069 4.551 4.480 0.002 0.000 0.247 268 M C 1.294 177.629 176.300 0.058 0.000 1.104 268 M CA 0.744 56.081 55.300 0.062 0.000 1.030 268 M CB 0.426 33.055 32.600 0.049 0.000 1.424 268 M HN -0.182 nan 8.290 nan 0.000 0.486 269 T N -0.819 113.773 114.554 0.063 0.000 3.040 269 T HA 0.072 4.424 4.350 0.002 0.000 0.252 269 T C 1.221 175.966 174.700 0.074 0.000 1.064 269 T CA 0.577 62.711 62.100 0.057 0.000 1.110 269 T CB -0.022 68.873 68.868 0.045 0.000 0.921 269 T HN 0.246 nan 8.240 nan 0.000 0.480 270 D N 1.735 122.192 120.400 0.095 0.000 2.084 270 D HA -0.062 4.580 4.640 0.002 0.000 0.194 270 D C 2.066 178.492 176.300 0.211 0.000 0.990 270 D CA 0.994 55.069 54.000 0.125 0.000 0.826 270 D CB -0.270 40.617 40.800 0.144 0.000 0.971 270 D HN 0.192 nan 8.370 nan 0.000 0.453 271 V N 1.244 121.283 119.914 0.209 0.000 3.380 271 V HA -0.104 4.017 4.120 0.002 0.000 0.268 271 V C 2.031 178.178 176.094 0.088 0.000 1.168 271 V CA 0.394 62.806 62.300 0.186 0.000 1.156 271 V CB -0.226 31.596 31.823 -0.002 0.000 0.785 271 V HN 0.077 nan 8.190 nan 0.000 0.487 272 L N 0.775 122.051 121.223 0.088 0.000 1.971 272 L HA 0.080 4.421 4.340 0.002 0.000 0.208 272 L C 1.663 178.570 176.870 0.063 0.000 1.083 272 L CA 2.064 56.934 54.840 0.050 0.000 0.753 272 L CB -0.250 41.832 42.059 0.039 0.000 0.893 272 L HN 0.249 nan 8.230 nan 0.000 0.436 273 E N -1.755 118.484 120.200 0.065 0.000 2.995 273 E HA 0.127 4.479 4.350 0.002 0.000 0.203 273 E C 0.735 177.358 176.600 0.037 0.000 0.980 273 E CA 0.112 56.539 56.400 0.046 0.000 1.172 273 E CB 0.383 30.096 29.700 0.023 0.000 1.088 273 E HN 0.453 nan 8.360 nan 0.000 0.463 274 E N -1.273 118.963 120.200 0.060 0.000 2.332 274 E HA 0.209 4.561 4.350 0.002 0.000 0.202 274 E C 0.679 177.250 176.600 -0.049 0.000 0.877 274 E CA 0.181 56.573 56.400 -0.012 0.000 0.979 274 E CB 0.019 29.692 29.700 -0.044 0.000 0.969 274 E HN 0.247 nan 8.360 nan 0.000 0.495 275 F N 1.138 121.044 119.950 -0.074 0.000 2.154 275 F HA -0.099 4.430 4.527 0.003 0.000 0.301 275 F C -0.862 174.884 175.800 -0.089 0.000 1.087 275 F CA 1.367 59.308 58.000 -0.098 0.000 1.274 275 F CB -0.959 37.973 39.000 -0.114 0.000 1.009 275 F HN 0.184 nan 8.300 nan 0.000 0.485 276 P HA -0.145 nan 4.420 nan 0.000 0.222 276 P C 1.315 178.606 177.300 -0.015 0.000 1.147 276 P CA 1.329 64.446 63.100 0.029 0.000 0.790 276 P CB 0.028 31.741 31.700 0.021 0.000 0.780 277 K N -1.352 119.026 120.400 -0.037 0.000 2.314 277 K HA 0.082 4.403 4.320 0.002 0.000 0.198 277 K C 0.741 177.278 176.600 -0.104 0.000 1.045 277 K CA 0.048 56.296 56.287 -0.065 0.000 0.988 277 K CB -0.352 32.109 32.500 -0.066 0.000 0.783 277 K HN 0.151 nan 8.250 nan 0.000 0.484 278 L N 2.984 124.120 121.223 -0.145 0.000 2.559 278 L HA -0.056 4.285 4.340 0.002 0.000 0.274 278 L C 0.171 176.942 176.870 -0.166 0.000 1.205 278 L CA 0.871 55.587 54.840 -0.207 0.000 0.907 278 L CB 0.247 42.118 42.059 -0.314 0.000 1.153 278 L HN -0.071 nan 8.230 nan 0.000 0.490 279 K N 2.831 123.123 120.400 -0.180 0.000 2.156 279 K HA 0.185 4.507 4.320 0.002 0.000 0.271 279 K C -0.492 175.969 176.600 -0.232 0.000 0.995 279 K CA -0.733 55.452 56.287 -0.171 0.000 0.890 279 K CB 0.982 33.395 32.500 -0.146 0.000 1.073 279 K HN 0.401 nan 8.250 nan 0.000 0.454 280 D N 3.397 123.663 120.400 -0.222 0.000 2.338 280 D HA 0.123 4.764 4.640 0.002 0.000 0.255 280 D C -1.669 174.426 176.300 -0.341 0.000 1.237 280 D CA -1.867 51.960 54.000 -0.289 0.000 0.883 280 D CB 1.067 41.732 40.800 -0.224 0.000 1.087 280 D HN 0.106 nan 8.370 nan 0.000 0.485 281 P HA -0.066 nan 4.420 nan 0.000 0.226 281 P C 0.354 177.419 177.300 -0.392 0.000 1.153 281 P CA 0.955 63.722 63.100 -0.554 0.000 0.777 281 P CB 0.191 31.192 31.700 -1.166 0.000 0.794 282 K N -1.129 119.041 120.400 -0.383 0.000 2.361 282 K HA 0.072 4.393 4.320 0.002 0.000 0.196 282 K C 1.507 178.030 176.600 -0.128 0.000 1.039 282 K CA 1.459 57.625 56.287 -0.203 0.000 1.001 282 K CB -0.190 32.192 32.500 -0.197 0.000 0.795 282 K HN 0.252 nan 8.250 nan 0.000 0.495 283 T N -4.994 109.475 114.554 -0.142 0.000 2.966 283 T HA 0.245 4.596 4.350 0.002 0.000 0.254 283 T C 1.532 176.181 174.700 -0.085 0.000 0.961 283 T CA 0.366 62.408 62.100 -0.097 0.000 0.915 283 T CB 0.821 69.632 68.868 -0.094 0.000 1.186 283 T HN 0.206 nan 8.240 nan 0.000 0.505 284 G N 1.991 110.727 108.800 -0.107 0.000 2.205 284 G HA2 -0.268 3.694 3.960 0.002 0.000 0.261 284 G HA3 -0.268 3.694 3.960 0.002 0.000 0.261 284 G C 0.067 174.916 174.900 -0.085 0.000 0.980 284 G CA 0.488 45.535 45.100 -0.088 0.000 0.632 284 G HN 0.740 nan 8.290 nan 0.000 0.533 285 K N 0.996 121.343 120.400 -0.088 0.000 2.102 285 K HA 0.523 4.844 4.320 0.002 0.000 0.244 285 K C -2.549 173.996 176.600 -0.090 0.000 1.021 285 K CA -1.872 54.370 56.287 -0.075 0.000 0.913 285 K CB 0.611 33.074 32.500 -0.063 0.000 1.062 285 K HN 0.021 nan 8.250 nan 0.000 0.485 286 P HA -0.007 nan 4.420 nan 0.000 0.276 286 P C 0.193 177.443 177.300 -0.084 0.000 1.230 286 P CA -0.240 62.814 63.100 -0.076 0.000 0.776 286 P CB 0.589 32.261 31.700 -0.048 0.000 0.888 287 L N 3.610 124.773 121.223 -0.100 0.000 2.079 287 L HA -0.189 4.153 4.340 0.002 0.000 0.210 287 L C 1.958 178.794 176.870 -0.058 0.000 1.081 287 L CA 2.101 56.879 54.840 -0.103 0.000 0.752 287 L CB -0.988 40.999 42.059 -0.120 0.000 0.896 287 L HN 0.282 nan 8.230 nan 0.000 0.433 288 M N -0.232 119.358 119.600 -0.016 0.000 2.192 288 M HA -0.256 4.225 4.480 0.002 0.000 0.259 288 M C 1.929 178.212 176.300 -0.028 0.000 1.071 288 M CA 1.488 56.784 55.300 -0.008 0.000 1.082 288 M CB -0.718 31.887 32.600 0.009 0.000 1.373 288 M HN 0.340 nan 8.290 nan 0.000 0.408 289 E N -0.401 119.777 120.200 -0.037 0.000 2.516 289 E HA -0.118 4.233 4.350 0.002 0.000 0.199 289 E C 0.782 177.337 176.600 -0.075 0.000 1.069 289 E CA 0.402 56.782 56.400 -0.034 0.000 0.876 289 E CB -0.079 29.605 29.700 -0.026 0.000 0.843 289 E HN 0.596 nan 8.360 nan 0.000 0.530 290 R N -0.986 119.445 120.500 -0.114 0.000 2.563 290 R HA 0.196 4.538 4.340 0.002 0.000 0.443 290 R C -0.440 175.740 176.300 -0.201 0.000 0.956 290 R CA -0.262 55.721 56.100 -0.196 0.000 1.141 290 R CB 0.418 30.588 30.300 -0.217 0.000 1.553 290 R HN -0.177 nan 8.270 nan 0.000 0.577 291 T N 0.305 114.783 114.554 -0.127 0.000 2.906 291 T HA 0.527 4.879 4.350 0.002 0.000 0.295 291 T C -0.921 173.753 174.700 -0.044 0.000 1.061 291 T CA -0.653 61.395 62.100 -0.087 0.000 1.000 291 T CB 2.790 71.630 68.868 -0.046 0.000 1.103 291 T HN -0.043 nan 8.240 nan 0.000 0.486 292 V N 2.633 122.548 119.914 0.002 0.000 2.525 292 V HA 0.497 4.618 4.120 0.002 0.000 0.299 292 V C -0.937 175.201 176.094 0.073 0.000 1.034 292 V CA -0.778 61.568 62.300 0.075 0.000 0.863 292 V CB 1.706 33.648 31.823 0.199 0.000 0.999 292 V HN 0.698 nan 8.190 nan 0.000 0.423 293 L N 5.982 127.215 121.223 0.017 0.000 2.309 293 L HA 0.652 4.994 4.340 0.002 0.000 0.282 293 L C -0.531 176.388 176.870 0.082 0.000 1.036 293 L CA 0.119 54.958 54.840 -0.002 0.000 0.806 293 L CB 1.370 43.339 42.059 -0.150 0.000 1.220 293 L HN 0.530 nan 8.230 nan 0.000 0.429 294 I N 4.324 124.962 120.570 0.115 0.000 2.439 294 I HA 0.543 4.715 4.170 0.002 0.000 0.285 294 I C -0.330 175.842 176.117 0.092 0.000 1.021 294 I CA -0.518 60.865 61.300 0.139 0.000 1.091 294 I CB 1.813 39.898 38.000 0.141 0.000 1.242 294 I HN 0.701 nan 8.210 nan 0.000 0.439 295 A N 5.059 127.929 122.820 0.083 0.000 2.306 295 A HA 0.677 4.998 4.320 0.002 0.000 0.314 295 A C -0.355 177.268 177.584 0.065 0.000 1.164 295 A CA -0.485 51.589 52.037 0.061 0.000 0.822 295 A CB 0.430 19.456 19.000 0.044 0.000 1.130 295 A HN 0.684 nan 8.150 nan 0.000 0.496 296 N N 1.619 120.353 118.700 0.058 0.000 2.791 296 N HA 0.225 4.966 4.740 0.002 0.000 0.265 296 N C -0.229 175.318 175.510 0.062 0.000 1.580 296 N CA -0.136 52.952 53.050 0.063 0.000 0.809 296 N CB 1.303 39.825 38.487 0.057 0.000 1.178 296 N HN 0.804 nan 8.380 nan 0.000 0.499 297 T N -2.688 111.901 114.554 0.058 0.000 2.900 297 T HA 0.047 4.398 4.350 0.002 0.000 0.307 297 T C 1.447 176.180 174.700 0.054 0.000 1.065 297 T CA -0.226 61.906 62.100 0.054 0.000 1.105 297 T CB 1.307 70.204 68.868 0.047 0.000 0.979 297 T HN 0.117 nan 8.240 nan 0.000 0.544 298 S N 1.385 117.115 115.700 0.051 0.000 2.507 298 S HA -0.102 4.370 4.470 0.002 0.000 0.235 298 S C 1.415 176.039 174.600 0.040 0.000 0.988 298 S CA 0.981 59.209 58.200 0.047 0.000 0.944 298 S CB -0.962 62.264 63.200 0.043 0.000 0.762 298 S HN 0.924 nan 8.310 nan 0.000 0.526 299 N N -0.100 118.623 118.700 0.038 0.000 2.276 299 N HA 0.250 4.992 4.740 0.002 0.000 0.212 299 N C -0.051 175.480 175.510 0.035 0.000 1.127 299 N CA -0.088 52.982 53.050 0.033 0.000 0.834 299 N CB 0.005 38.511 38.487 0.031 0.000 1.014 299 N HN 0.305 nan 8.380 nan 0.000 0.491 300 M N 0.997 120.622 119.600 0.040 0.000 2.423 300 M HA 0.417 4.899 4.480 0.002 0.000 0.335 300 M C -2.250 174.073 176.300 0.038 0.000 1.177 300 M CA -2.414 52.911 55.300 0.042 0.000 1.038 300 M CB 1.420 34.051 32.600 0.052 0.000 1.641 300 M HN -0.066 nan 8.290 nan 0.000 0.455 301 P HA -0.001 nan 4.420 nan 0.000 0.266 301 P C 0.513 177.830 177.300 0.029 0.000 1.195 301 P CA -0.125 62.991 63.100 0.027 0.000 0.768 301 P CB 0.452 32.166 31.700 0.024 0.000 0.838 302 V N 2.285 122.209 119.914 0.017 0.000 2.720 302 V HA -0.257 3.864 4.120 0.002 0.000 0.256 302 V C 2.467 178.565 176.094 0.007 0.000 1.082 302 V CA 2.405 64.710 62.300 0.008 0.000 1.101 302 V CB -1.641 30.174 31.823 -0.014 0.000 0.693 302 V HN 0.663 nan 8.190 nan 0.000 0.479 303 A N 0.216 123.040 122.820 0.007 0.000 1.897 303 A HA 0.036 4.357 4.320 0.002 0.000 0.215 303 A C 2.445 180.047 177.584 0.030 0.000 1.181 303 A CA 1.719 53.759 52.037 0.005 0.000 0.620 303 A CB -0.655 18.341 19.000 -0.005 0.000 0.821 303 A HN 0.541 nan 8.150 nan 0.000 0.443 304 A N -0.069 122.775 122.820 0.040 0.000 1.873 304 A HA -0.140 4.182 4.320 0.002 0.000 0.215 304 A C 2.223 179.858 177.584 0.085 0.000 1.186 304 A CA 1.490 53.562 52.037 0.059 0.000 0.616 304 A CB -0.480 18.553 19.000 0.056 0.000 0.823 304 A HN 0.525 nan 8.150 nan 0.000 0.442 305 R N -0.583 119.971 120.500 0.090 0.000 2.096 305 R HA -0.174 4.168 4.340 0.002 0.000 0.240 305 R C 2.340 178.754 176.300 0.190 0.000 1.139 305 R CA 1.501 57.684 56.100 0.138 0.000 0.952 305 R CB -0.344 30.041 30.300 0.141 0.000 0.854 305 R HN 0.654 nan 8.270 nan 0.000 0.436 306 E N 0.911 121.186 120.200 0.126 0.000 2.118 306 E HA -0.181 4.171 4.350 0.002 0.000 0.195 306 E C 1.655 178.399 176.600 0.240 0.000 0.992 306 E CA 1.636 58.117 56.400 0.137 0.000 0.804 306 E CB -0.011 29.706 29.700 0.029 0.000 0.741 306 E HN 0.363 nan 8.360 nan 0.000 0.458 307 A N 0.743 123.675 122.820 0.187 0.000 2.119 307 A HA -0.072 4.249 4.320 0.002 0.000 0.216 307 A C 2.295 180.028 177.584 0.250 0.000 1.152 307 A CA 1.365 53.543 52.037 0.235 0.000 0.708 307 A CB -0.478 18.591 19.000 0.114 0.000 0.805 307 A HN 0.419 nan 8.150 nan 0.000 0.460 308 S N 1.072 116.867 115.700 0.158 0.000 2.399 308 S HA -0.202 4.270 4.470 0.002 0.000 0.231 308 S C 1.859 176.473 174.600 0.023 0.000 1.022 308 S CA 1.360 59.614 58.200 0.089 0.000 0.983 308 S CB -0.974 62.267 63.200 0.067 0.000 0.803 308 S HN 0.866 nan 8.310 nan 0.000 0.480 309 I N -2.359 118.153 120.570 -0.096 0.000 2.617 309 I HA 0.031 4.203 4.170 0.002 0.000 0.256 309 I C 2.058 178.034 176.117 -0.235 0.000 1.167 309 I CA 0.786 61.895 61.300 -0.318 0.000 1.469 309 I CB -0.620 36.878 38.000 -0.837 0.000 1.098 309 I HN 0.069 nan 8.210 nan 0.000 0.436 310 Y N 2.232 122.582 120.300 0.083 0.000 2.263 310 Y HA -0.100 4.451 4.550 0.002 0.000 0.292 310 Y C 2.898 178.876 175.900 0.129 0.000 1.130 310 Y CA 1.816 60.003 58.100 0.145 0.000 1.179 310 Y CB -1.103 37.422 38.460 0.109 0.000 0.998 310 Y HN 0.114 nan 8.280 nan 0.000 0.532 311 T N -0.515 114.169 114.554 0.216 0.000 2.777 311 T HA -0.138 4.213 4.350 0.002 0.000 0.266 311 T C 2.280 177.050 174.700 0.116 0.000 1.040 311 T CA 1.398 63.578 62.100 0.133 0.000 1.141 311 T CB -0.904 68.009 68.868 0.074 0.000 0.868 311 T HN 0.585 nan 8.240 nan 0.000 0.444 312 G N 1.081 109.945 108.800 0.106 0.000 2.433 312 G HA2 -0.141 3.821 3.960 0.002 0.000 0.216 312 G HA3 -0.141 3.821 3.960 0.002 0.000 0.216 312 G C 1.553 176.532 174.900 0.131 0.000 1.186 312 G CA 0.433 45.599 45.100 0.110 0.000 0.779 312 G HN 0.487 nan 8.290 nan 0.000 0.543 313 I N 0.783 121.439 120.570 0.144 0.000 2.394 313 I HA -0.140 4.031 4.170 0.002 0.000 0.251 313 I C 2.810 179.002 176.117 0.126 0.000 1.136 313 I CA 1.428 62.799 61.300 0.119 0.000 1.425 313 I CB 0.009 38.059 38.000 0.084 0.000 1.079 313 I HN 0.137 nan 8.210 nan 0.000 0.425 314 T N 1.171 115.823 114.554 0.163 0.000 2.788 314 T HA -0.128 4.223 4.350 0.002 0.000 0.268 314 T C 1.819 176.600 174.700 0.135 0.000 1.044 314 T CA 1.510 63.703 62.100 0.156 0.000 1.139 314 T CB -0.221 68.780 68.868 0.222 0.000 0.867 314 T HN 0.318 nan 8.240 nan 0.000 0.454 315 I N 1.265 121.929 120.570 0.156 0.000 2.353 315 I HA -0.104 4.067 4.170 0.002 0.000 0.248 315 I C 2.957 179.288 176.117 0.357 0.000 1.119 315 I CA 0.800 62.234 61.300 0.223 0.000 1.417 315 I CB -0.582 37.564 38.000 0.243 0.000 1.078 315 I HN 0.184 nan 8.210 nan 0.000 0.421 316 A N 1.050 124.028 122.820 0.263 0.000 1.859 316 A HA -0.269 4.052 4.320 0.002 0.000 0.217 316 A C 2.212 179.907 177.584 0.185 0.000 1.198 316 A CA 1.997 54.171 52.037 0.228 0.000 0.629 316 A CB -0.780 18.288 19.000 0.114 0.000 0.830 316 A HN 0.428 nan 8.150 nan 0.000 0.446 317 E N -1.864 118.400 120.200 0.106 0.000 2.130 317 E HA -0.253 4.098 4.350 0.002 0.000 0.196 317 E C 1.849 178.459 176.600 0.018 0.000 0.998 317 E CA 1.644 58.065 56.400 0.034 0.000 0.806 317 E CB -0.319 29.382 29.700 0.002 0.000 0.738 317 E HN 0.817 nan 8.360 nan 0.000 0.459 318 Y N -0.015 120.229 120.300 -0.093 0.000 2.200 318 Y HA -0.192 4.360 4.550 0.002 0.000 0.290 318 Y C 1.675 177.436 175.900 -0.232 0.000 1.137 318 Y CA 1.347 59.320 58.100 -0.212 0.000 1.163 318 Y CB -0.236 38.065 38.460 -0.265 0.000 0.988 318 Y HN -0.064 nan 8.280 nan 0.000 0.518 319 F N 0.954 120.855 119.950 -0.082 0.000 2.206 319 F HA -0.102 4.426 4.527 0.002 0.000 0.298 319 F C 2.460 178.217 175.800 -0.072 0.000 1.090 319 F CA 1.667 59.600 58.000 -0.111 0.000 1.323 319 F CB -0.570 38.447 39.000 0.029 0.000 1.028 319 F HN 0.029 nan 8.300 nan 0.000 0.492 320 R N 0.421 120.980 120.500 0.098 0.000 2.103 320 R HA -0.191 4.151 4.340 0.002 0.000 0.242 320 R C 1.433 177.661 176.300 -0.119 0.000 1.142 320 R CA 2.031 58.124 56.100 -0.012 0.000 0.960 320 R CB -1.326 28.946 30.300 -0.048 0.000 0.858 320 R HN 0.105 nan 8.270 nan 0.000 0.439 321 D N 0.771 121.069 120.400 -0.170 0.000 2.265 321 D HA -0.138 4.504 4.640 0.002 0.000 0.208 321 D C 1.767 177.906 176.300 -0.268 0.000 0.977 321 D CA 1.442 55.314 54.000 -0.213 0.000 0.871 321 D CB -0.138 40.522 40.800 -0.234 0.000 0.925 321 D HN 0.445 nan 8.370 nan 0.000 0.485 322 M N -1.350 118.050 119.600 -0.333 0.000 2.558 322 M HA 0.152 4.634 4.480 0.002 0.000 0.255 322 M C 1.260 177.296 176.300 -0.439 0.000 1.113 322 M CA 0.837 55.901 55.300 -0.393 0.000 1.097 322 M CB 0.551 32.875 32.600 -0.460 0.000 1.426 322 M HN 0.092 nan 8.290 nan 0.000 0.488 323 G N -0.313 108.279 108.800 -0.346 0.000 2.148 323 G HA2 -0.208 3.754 3.960 0.002 0.000 0.203 323 G HA3 -0.208 3.754 3.960 0.002 0.000 0.203 323 G C -0.429 174.298 174.900 -0.287 0.000 0.993 323 G CA -0.691 44.219 45.100 -0.316 0.000 0.661 323 G HN 0.322 nan 8.290 nan 0.000 0.518 324 Y N 1.511 121.767 120.300 -0.072 0.000 2.335 324 Y HA 0.515 5.066 4.550 0.002 0.000 0.323 324 Y C 0.651 176.513 175.900 -0.062 0.000 1.224 324 Y CA -1.410 56.657 58.100 -0.055 0.000 1.241 324 Y CB 0.792 39.238 38.460 -0.024 0.000 1.235 324 Y HN 0.056 nan 8.280 nan 0.000 0.492 325 D N 1.799 122.285 120.400 0.143 0.000 2.264 325 D HA 0.393 5.034 4.640 0.002 0.000 0.250 325 D C -0.880 175.430 176.300 0.016 0.000 1.113 325 D CA 0.047 54.069 54.000 0.037 0.000 0.871 325 D CB 1.796 42.593 40.800 -0.006 0.000 1.167 325 D HN 0.141 nan 8.370 nan 0.000 0.447 326 V N 0.989 120.905 119.914 0.003 0.000 2.735 326 V HA 0.653 4.775 4.120 0.002 0.000 0.310 326 V C -0.149 175.938 176.094 -0.012 0.000 1.061 326 V CA -0.965 61.327 62.300 -0.013 0.000 0.913 326 V CB 1.910 33.756 31.823 0.038 0.000 1.005 326 V HN 0.659 nan 8.190 nan 0.000 0.428 327 A N 4.353 127.164 122.820 -0.015 0.000 2.303 327 A HA 0.861 5.183 4.320 0.002 0.000 0.320 327 A C -1.055 176.542 177.584 0.021 0.000 1.192 327 A CA -0.439 51.604 52.037 0.010 0.000 0.821 327 A CB 1.012 20.022 19.000 0.016 0.000 1.188 327 A HN 0.910 nan 8.150 nan 0.000 0.492 328 L N 3.450 124.692 121.223 0.031 0.000 2.305 328 L HA 0.687 5.029 4.340 0.002 0.000 0.284 328 L C -0.597 176.296 176.870 0.038 0.000 1.013 328 L CA -0.276 54.586 54.840 0.036 0.000 0.819 328 L CB 1.006 43.086 42.059 0.035 0.000 1.227 328 L HN 0.742 nan 8.230 nan 0.000 0.417 329 M N 5.675 125.270 119.600 -0.010 0.000 2.114 329 M HA 0.565 5.047 4.480 0.002 0.000 0.332 329 M C -0.471 175.771 176.300 -0.096 0.000 1.014 329 M CA -0.463 54.797 55.300 -0.066 0.000 0.956 329 M CB 1.773 34.219 32.600 -0.256 0.000 1.551 329 M HN 0.691 nan 8.290 nan 0.000 0.427 330 A N 2.725 125.582 122.820 0.062 0.000 2.273 330 A HA 0.513 4.834 4.320 0.002 0.000 0.315 330 A C -0.784 176.657 177.584 -0.238 0.000 1.256 330 A CA -0.636 51.330 52.037 -0.119 0.000 0.851 330 A CB 0.545 19.417 19.000 -0.214 0.000 1.172 330 A HN 0.712 nan 8.150 nan 0.000 0.508 331 D N 0.960 121.138 120.400 -0.371 0.000 2.358 331 D HA 0.551 5.193 4.640 0.002 0.000 0.244 331 D C -0.091 175.819 176.300 -0.651 0.000 1.163 331 D CA 0.640 54.210 54.000 -0.717 0.000 0.945 331 D CB 1.237 41.843 40.800 -0.323 0.000 1.152 331 D HN 0.462 nan 8.370 nan 0.000 0.451 332 S N 0.009 115.362 115.700 -0.578 0.000 2.543 332 S HA 0.565 5.037 4.470 0.002 0.000 0.273 332 S C -0.972 173.505 174.600 -0.204 0.000 1.152 332 S CA -0.632 57.305 58.200 -0.439 0.000 0.910 332 S CB 1.041 63.960 63.200 -0.468 0.000 1.105 332 S HN 0.379 nan 8.310 nan 0.000 0.465 333 T N 2.135 116.660 114.554 -0.047 0.000 2.807 333 T HA 0.469 4.820 4.350 0.002 0.000 0.277 333 T C -0.396 174.337 174.700 0.055 0.000 1.006 333 T CA -0.791 61.313 62.100 0.007 0.000 1.006 333 T CB 1.066 69.952 68.868 0.031 0.000 1.274 333 T HN 0.604 nan 8.240 nan 0.000 0.569 334 S N 2.616 118.338 115.700 0.036 0.000 2.643 334 S HA 0.065 4.536 4.470 0.002 0.000 0.329 334 S C 0.242 174.871 174.600 0.049 0.000 1.193 334 S CA -0.044 58.173 58.200 0.027 0.000 1.293 334 S CB -0.620 62.588 63.200 0.014 0.000 1.205 334 S HN 0.560 nan 8.310 nan 0.000 0.550 335 R N 0.772 121.311 120.500 0.065 0.000 3.076 335 R HA -0.160 4.181 4.340 0.002 0.000 0.261 335 R C 0.247 176.577 176.300 0.051 0.000 0.930 335 R CA 0.599 56.719 56.100 0.034 0.000 0.649 335 R CB -1.882 28.406 30.300 -0.020 0.000 1.350 335 R HN 0.971 nan 8.270 nan 0.000 0.453 336 W N 0.091 121.358 121.300 -0.055 0.000 2.747 336 W HA 0.262 4.925 4.660 0.005 0.000 0.244 336 W C 0.163 176.658 176.519 -0.040 0.000 1.270 336 W CA 0.540 57.853 57.345 -0.052 0.000 1.333 336 W CB 0.500 29.915 29.460 -0.076 0.000 1.139 336 W HN 0.538 nan 8.180 nan 0.000 0.662 337 A N 0.649 123.178 122.820 -0.485 0.000 2.587 337 A HA 0.627 4.949 4.320 0.002 0.000 0.293 337 A C -0.259 177.166 177.584 -0.265 0.000 1.087 337 A CA -0.255 51.488 52.037 -0.490 0.000 0.692 337 A CB 1.564 20.057 19.000 -0.845 0.000 1.291 337 A HN 0.148 nan 8.150 nan 0.000 0.407 338 E N -0.797 119.301 120.200 -0.171 0.000 2.665 338 E HA 0.440 4.791 4.350 0.002 0.000 0.165 338 E C 0.038 176.613 176.600 -0.043 0.000 0.895 338 E CA 0.803 57.153 56.400 -0.083 0.000 1.351 338 E CB 0.266 29.933 29.700 -0.055 0.000 1.058 338 E HN 1.097 nan 8.360 nan 0.000 0.514 339 A N 0.145 122.928 122.820 -0.063 0.000 3.791 339 A HA 0.925 5.247 4.320 0.002 0.000 0.159 339 A C 0.101 177.688 177.584 0.005 0.000 1.359 339 A CA 0.059 52.075 52.037 -0.035 0.000 0.899 339 A CB -0.119 18.852 19.000 -0.048 0.000 1.642 339 A HN 0.767 nan 8.150 nan 0.000 0.612 356 Y N 3.195 123.508 120.300 0.022 0.000 2.720 356 Y HA 0.298 4.847 4.550 -0.003 0.000 0.268 356 Y C -1.007 174.919 175.900 0.043 0.000 1.142 356 Y CA -1.045 57.082 58.100 0.044 0.000 1.193 356 Y CB 1.096 39.560 38.460 0.007 0.000 1.176 356 Y HN 0.528 nan 8.280 nan 0.000 0.542 357 P HA 0.197 nan 4.420 nan 0.000 0.219 357 P C 1.525 178.784 177.300 -0.067 0.000 1.129 357 P CA 0.938 64.009 63.100 -0.049 0.000 0.910 357 P CB 0.258 31.953 31.700 -0.008 0.000 0.853 358 A N -0.692 122.122 122.820 -0.009 0.000 1.969 358 A HA -0.194 4.127 4.320 0.002 0.000 0.218 358 A C 2.219 179.810 177.584 0.011 0.000 1.169 358 A CA 1.307 53.348 52.037 0.007 0.000 0.635 358 A CB -1.597 17.426 19.000 0.037 0.000 0.810 358 A HN 0.248 nan 8.150 nan 0.000 0.445 359 Y N 0.370 120.596 120.300 -0.123 0.000 2.314 359 Y HA -0.034 4.518 4.550 0.003 0.000 0.293 359 Y C 1.802 177.601 175.900 -0.168 0.000 1.129 359 Y CA 1.486 59.515 58.100 -0.119 0.000 1.201 359 Y CB -0.153 38.254 38.460 -0.090 0.000 0.999 359 Y HN 0.213 nan 8.280 nan 0.000 0.541 360 L N 0.058 121.093 121.223 -0.314 0.000 2.046 360 L HA -0.180 4.161 4.340 0.002 0.000 0.208 360 L C 2.862 179.606 176.870 -0.210 0.000 1.077 360 L CA 1.144 55.778 54.840 -0.343 0.000 0.747 360 L CB -1.121 40.731 42.059 -0.346 0.000 0.896 360 L HN 0.295 nan 8.230 nan 0.000 0.432 361 A N -0.685 122.053 122.820 -0.137 0.000 1.892 361 A HA -0.284 4.037 4.320 0.002 0.000 0.218 361 A C 2.576 180.131 177.584 -0.047 0.000 1.188 361 A CA 2.385 54.387 52.037 -0.059 0.000 0.631 361 A CB -0.870 18.107 19.000 -0.038 0.000 0.822 361 A HN 0.354 nan 8.150 nan 0.000 0.447 362 S N -0.583 115.054 115.700 -0.104 0.000 2.383 362 S HA -0.169 4.302 4.470 0.002 0.000 0.227 362 S C 2.194 176.727 174.600 -0.112 0.000 1.026 362 S CA 1.701 59.845 58.200 -0.093 0.000 0.981 362 S CB -0.326 62.811 63.200 -0.105 0.000 0.818 362 S HN 0.646 nan 8.310 nan 0.000 0.472 363 K N 0.858 121.116 120.400 -0.238 0.000 2.057 363 K HA -0.096 4.226 4.320 0.002 0.000 0.207 363 K C 2.121 178.775 176.600 0.090 0.000 1.049 363 K CA 1.313 57.513 56.287 -0.145 0.000 0.931 363 K CB -0.770 31.565 32.500 -0.276 0.000 0.714 363 K HN 0.415 nan 8.250 nan 0.000 0.440 364 L N 1.579 122.863 121.223 0.102 0.000 2.056 364 L HA -0.032 4.309 4.340 0.002 0.000 0.207 364 L C 2.529 179.617 176.870 0.363 0.000 1.078 364 L CA 2.025 57.018 54.840 0.254 0.000 0.749 364 L CB -0.900 41.307 42.059 0.247 0.000 0.901 364 L HN 0.286 nan 8.230 nan 0.000 0.433 365 A N -0.778 122.181 122.820 0.231 0.000 1.883 365 A HA -0.306 4.016 4.320 0.002 0.000 0.217 365 A C 2.325 180.033 177.584 0.206 0.000 1.186 365 A CA 1.964 54.126 52.037 0.208 0.000 0.624 365 A CB -0.770 18.293 19.000 0.105 0.000 0.822 365 A HN 0.606 nan 8.150 nan 0.000 0.444 366 E N -1.273 119.032 120.200 0.175 0.000 2.077 366 E HA -0.213 4.138 4.350 0.002 0.000 0.193 366 E C 1.737 178.460 176.600 0.205 0.000 0.989 366 E CA 1.409 57.911 56.400 0.170 0.000 0.800 366 E CB -0.304 29.486 29.700 0.151 0.000 0.746 366 E HN 0.610 nan 8.360 nan 0.000 0.452 367 F N 0.345 120.363 119.950 0.113 0.000 2.065 367 F HA -0.275 4.253 4.527 0.002 0.000 0.298 367 F C 1.750 177.513 175.800 -0.063 0.000 1.112 367 F CA 1.741 59.726 58.000 -0.024 0.000 1.212 367 F CB -0.688 38.176 39.000 -0.228 0.000 0.975 367 F HN 0.080 nan 8.300 nan 0.000 0.476 368 Y N 0.798 120.988 120.300 -0.183 0.000 2.352 368 Y HA -0.146 4.405 4.550 0.001 0.000 0.292 368 Y C 2.541 178.332 175.900 -0.181 0.000 1.136 368 Y CA 1.599 59.531 58.100 -0.280 0.000 1.227 368 Y CB -0.722 37.726 38.460 -0.020 0.000 0.991 368 Y HN 0.266 nan 8.280 nan 0.000 0.545 369 E N 1.098 121.335 120.200 0.061 0.000 2.418 369 E HA -0.152 4.200 4.350 0.002 0.000 0.197 369 E C 1.296 177.904 176.600 0.012 0.000 1.026 369 E CA 0.576 57.009 56.400 0.056 0.000 0.862 369 E CB -0.015 29.738 29.700 0.088 0.000 0.799 369 E HN 0.465 nan 8.360 nan 0.000 0.518 370 R N 0.145 120.604 120.500 -0.069 0.000 2.297 370 R HA 0.218 4.559 4.340 0.002 0.000 0.197 370 R C 0.847 177.076 176.300 -0.120 0.000 0.943 370 R CA 0.318 56.382 56.100 -0.060 0.000 1.038 370 R CB 0.268 30.538 30.300 -0.049 0.000 0.957 370 R HN 0.004 nan 8.270 nan 0.000 0.484 371 A N 1.142 123.870 122.820 -0.153 0.000 2.425 371 A HA 0.556 4.878 4.320 0.002 0.000 0.249 371 A C 0.406 177.930 177.584 -0.100 0.000 1.084 371 A CA 0.546 52.511 52.037 -0.120 0.000 0.781 371 A CB 0.481 19.439 19.000 -0.071 0.000 1.019 371 A HN 0.343 nan 8.150 nan 0.000 0.490 372 G N 0.498 109.221 108.800 -0.128 0.000 2.361 372 G HA2 0.432 4.394 3.960 0.002 0.000 0.299 372 G HA3 0.432 4.394 3.960 0.002 0.000 0.299 372 G C -1.055 173.732 174.900 -0.188 0.000 1.544 372 G CA -0.968 44.039 45.100 -0.155 0.000 0.860 372 G HN 0.873 nan 8.290 nan 0.000 0.610 373 R N -0.336 120.058 120.500 -0.176 0.000 2.297 373 R HA 0.713 5.055 4.340 0.002 0.000 0.308 373 R C 0.075 176.244 176.300 -0.217 0.000 1.029 373 R CA -0.437 55.559 56.100 -0.175 0.000 0.929 373 R CB 1.368 31.585 30.300 -0.139 0.000 1.046 373 R HN 1.089 nan 8.270 nan 0.000 0.461 374 V N 1.083 120.855 119.914 -0.236 0.000 3.007 374 V HA 0.521 4.642 4.120 0.002 0.000 0.311 374 V C -0.705 175.270 176.094 -0.199 0.000 1.120 374 V CA -1.014 61.123 62.300 -0.271 0.000 0.980 374 V CB 2.085 33.615 31.823 -0.488 0.000 1.033 374 V HN 0.426 nan 8.190 nan 0.000 0.429 375 V N 3.695 123.515 119.914 -0.156 0.000 2.455 375 V HA 0.412 4.534 4.120 0.002 0.000 0.273 375 V C 1.137 177.151 176.094 -0.134 0.000 1.045 375 V CA 0.715 62.873 62.300 -0.238 0.000 0.976 375 V CB 0.913 32.619 31.823 -0.195 0.000 0.993 375 V HN 1.250 nan 8.190 nan 0.000 0.475 376 T N 4.037 118.484 114.554 -0.179 0.000 2.816 376 T HA 0.551 4.903 4.350 0.002 0.000 0.282 376 T C 0.125 174.781 174.700 -0.072 0.000 0.993 376 T CA -0.761 61.280 62.100 -0.098 0.000 0.994 376 T CB 0.664 69.447 68.868 -0.141 0.000 1.025 376 T HN 0.324 nan 8.240 nan 0.000 0.529 377 L N 1.466 122.661 121.223 -0.047 0.000 2.483 377 L HA 0.517 4.859 4.340 0.002 0.000 0.275 377 L C 1.247 178.079 176.870 -0.063 0.000 1.220 377 L CA 0.735 55.547 54.840 -0.047 0.000 0.833 377 L CB -0.298 41.730 42.059 -0.051 0.000 1.102 377 L HN 1.258 nan 8.230 nan 0.000 0.490 378 G N 0.941 109.715 108.800 -0.044 0.000 2.351 378 G HA2 -0.061 3.900 3.960 0.002 0.000 0.353 378 G HA3 -0.061 3.900 3.960 0.002 0.000 0.353 378 G C -0.091 174.797 174.900 -0.020 0.000 1.358 378 G CA -0.169 44.906 45.100 -0.041 0.000 0.995 378 G HN 0.444 nan 8.290 nan 0.000 0.611 379 S N 0.007 115.699 115.700 -0.012 0.000 2.458 379 S HA 0.114 4.585 4.470 0.002 0.000 0.223 379 S C 0.822 175.432 174.600 0.018 0.000 1.019 379 S CA 1.132 59.335 58.200 0.005 0.000 0.937 379 S CB -0.156 63.046 63.200 0.003 0.000 0.788 379 S HN 0.858 nan 8.310 nan 0.000 0.511 380 D N 0.447 120.851 120.400 0.007 0.000 2.304 380 D HA 0.035 4.677 4.640 0.002 0.000 0.247 380 D C -0.480 175.847 176.300 0.046 0.000 1.089 380 D CA -0.495 53.522 54.000 0.029 0.000 0.910 380 D CB 0.575 41.376 40.800 0.003 0.000 1.199 380 D HN 0.208 nan 8.370 nan 0.000 0.426 381 Y N 1.512 121.797 120.300 -0.026 0.000 2.544 381 Y HA 0.187 4.739 4.550 0.003 0.000 0.330 381 Y C 0.166 176.044 175.900 -0.037 0.000 1.136 381 Y CA 0.229 58.315 58.100 -0.025 0.000 1.417 381 Y CB 0.490 38.938 38.460 -0.018 0.000 1.229 381 Y HN 0.459 nan 8.280 nan 0.000 0.532 382 R N 4.524 124.698 120.500 -0.543 0.000 2.536 382 R HA 0.638 4.980 4.340 0.002 0.000 0.269 382 R C -2.371 173.671 176.300 -0.430 0.000 1.113 382 R CA -0.663 55.227 56.100 -0.350 0.000 0.948 382 R CB 1.382 31.552 30.300 -0.216 0.000 1.237 382 R HN 0.546 nan 8.270 nan 0.000 0.441 383 V N 2.592 122.325 119.914 -0.302 0.000 2.680 383 V HA 0.898 5.019 4.120 0.002 0.000 0.309 383 V C 0.273 176.264 176.094 -0.172 0.000 1.052 383 V CA -0.399 61.755 62.300 -0.243 0.000 0.908 383 V CB 1.834 33.552 31.823 -0.176 0.000 1.001 383 V HN 0.946 nan 8.190 nan 0.000 0.431 384 G N 1.843 110.549 108.800 -0.157 0.000 2.708 384 G HA2 0.827 4.789 3.960 0.002 0.000 0.289 384 G HA3 0.827 4.789 3.960 0.002 0.000 0.289 384 G C -1.042 173.790 174.900 -0.114 0.000 1.416 384 G CA -0.143 44.887 45.100 -0.116 0.000 0.829 384 G HN 1.098 nan 8.290 nan 0.000 0.480 385 S N -1.800 113.852 115.700 -0.080 0.000 2.550 385 S HA 0.697 5.169 4.470 0.002 0.000 0.270 385 S C -1.491 173.073 174.600 -0.060 0.000 1.145 385 S CA -0.736 57.407 58.200 -0.095 0.000 0.852 385 S CB 1.843 64.983 63.200 -0.101 0.000 1.119 385 S HN 1.000 nan 8.310 nan 0.000 0.465 386 V N 2.282 122.151 119.914 -0.075 0.000 2.378 386 V HA 0.574 4.696 4.120 0.002 0.000 0.288 386 V C -0.264 175.797 176.094 -0.056 0.000 1.016 386 V CA -0.474 61.795 62.300 -0.051 0.000 0.840 386 V CB 1.285 33.076 31.823 -0.054 0.000 0.994 386 V HN 0.965 nan 8.190 nan 0.000 0.431 387 S N 3.967 119.648 115.700 -0.031 0.000 2.508 387 S HA 0.653 5.124 4.470 0.002 0.000 0.284 387 S C -0.256 174.358 174.600 0.023 0.000 1.192 387 S CA -0.595 57.600 58.200 -0.009 0.000 1.070 387 S CB 1.842 65.043 63.200 0.001 0.000 1.004 387 S HN 0.439 nan 8.310 nan 0.000 0.493 388 V N 4.327 124.271 119.914 0.050 0.000 2.384 388 V HA 0.443 4.565 4.120 0.002 0.000 0.287 388 V C -0.427 175.768 176.094 0.168 0.000 1.020 388 V CA -0.527 61.825 62.300 0.085 0.000 0.850 388 V CB 1.040 32.886 31.823 0.039 0.000 0.987 388 V HN 0.786 nan 8.190 nan 0.000 0.436 389 I N 4.500 125.180 120.570 0.183 0.000 2.390 389 I HA 0.551 4.723 4.170 0.002 0.000 0.283 389 I C 0.726 177.016 176.117 0.289 0.000 1.016 389 I CA -0.212 61.233 61.300 0.242 0.000 1.151 389 I CB 1.594 39.763 38.000 0.281 0.000 1.293 389 I HN 0.698 nan 8.210 nan 0.000 0.458 390 G N 4.598 113.578 108.800 0.301 0.000 2.343 390 G HA2 0.660 4.622 3.960 0.002 0.000 0.319 390 G HA3 0.660 4.622 3.960 0.002 0.000 0.319 390 G C -0.211 174.775 174.900 0.143 0.000 1.126 390 G CA -0.447 44.792 45.100 0.231 0.000 0.889 390 G HN 0.718 nan 8.290 nan 0.000 0.457 391 A N 1.513 124.265 122.820 -0.113 0.000 2.425 391 A HA 0.584 4.905 4.320 0.002 0.000 0.249 391 A C -0.181 177.313 177.584 -0.150 0.000 1.084 391 A CA -0.206 51.655 52.037 -0.292 0.000 0.781 391 A CB 0.980 19.389 19.000 -0.985 0.000 1.019 391 A HN 0.899 nan 8.150 nan 0.000 0.490 392 V N 2.210 122.123 119.914 -0.002 0.000 2.409 392 V HA 0.518 4.640 4.120 0.002 0.000 0.290 392 V C -0.024 176.075 176.094 0.008 0.000 1.017 392 V CA -0.127 62.200 62.300 0.045 0.000 0.841 392 V CB 1.637 33.574 31.823 0.190 0.000 1.003 392 V HN 0.908 nan 8.190 nan 0.000 0.426 393 S N 7.670 123.306 115.700 -0.108 0.000 2.524 393 S HA 0.536 5.008 4.470 0.002 0.000 0.227 393 S C -2.579 171.885 174.600 -0.228 0.000 1.304 393 S CA -1.080 57.021 58.200 -0.165 0.000 1.185 393 S CB 1.269 64.421 63.200 -0.080 0.000 1.104 393 S HN 0.591 nan 8.310 nan 0.000 0.475 394 P HA 0.287 nan 4.420 nan 0.000 0.274 394 P C -2.137 175.045 177.300 -0.197 0.000 1.231 394 P CA -1.131 61.764 63.100 -0.341 0.000 0.790 394 P CB 0.203 31.578 31.700 -0.541 0.000 0.951 395 P HA -0.191 nan 4.420 nan 0.000 0.216 395 P C 1.417 178.688 177.300 -0.047 0.000 1.167 395 P CA 2.350 65.415 63.100 -0.058 0.000 0.914 395 P CB -0.482 31.192 31.700 -0.043 0.000 0.793 396 G N -2.995 105.775 108.800 -0.050 0.000 3.088 396 G HA2 0.323 4.284 3.960 0.002 0.000 0.217 396 G HA3 0.323 4.284 3.960 0.002 0.000 0.217 396 G C 0.899 175.804 174.900 0.009 0.000 1.159 396 G CA 0.375 45.467 45.100 -0.013 0.000 0.760 396 G HN 0.490 nan 8.290 nan 0.000 0.550 397 G N 0.629 109.411 108.800 -0.029 0.000 2.198 397 G HA2 -0.317 3.645 3.960 0.002 0.000 0.260 397 G HA3 -0.317 3.645 3.960 0.002 0.000 0.260 397 G C 0.829 175.843 174.900 0.191 0.000 1.025 397 G CA 0.698 45.842 45.100 0.073 0.000 0.769 397 G HN 0.423 nan 8.290 nan 0.000 0.507 398 D N -0.686 119.748 120.400 0.056 0.000 2.106 398 D HA 0.023 4.665 4.640 0.002 0.000 0.203 398 D C 1.772 178.234 176.300 0.271 0.000 0.977 398 D CA 1.341 55.411 54.000 0.117 0.000 0.844 398 D CB -0.161 40.656 40.800 0.027 0.000 1.002 398 D HN 0.672 nan 8.370 nan 0.000 0.461 399 F N -0.819 119.137 119.950 0.009 0.000 2.656 399 F HA -0.225 4.304 4.527 0.003 0.000 0.381 399 F C 1.393 177.176 175.800 -0.029 0.000 0.603 399 F CA 0.761 58.758 58.000 -0.006 0.000 1.335 399 F CB -1.772 37.235 39.000 0.011 0.000 1.836 399 F HN -0.060 nan 8.300 nan 0.000 0.290 400 S N -0.766 114.989 115.700 0.092 0.000 2.568 400 S HA 0.114 4.585 4.470 0.002 0.000 0.232 400 S C 0.635 175.234 174.600 -0.002 0.000 0.975 400 S CA -0.290 57.931 58.200 0.036 0.000 0.949 400 S CB 0.197 63.417 63.200 0.033 0.000 0.829 400 S HN 0.151 nan 8.310 nan 0.000 0.479 401 E N 2.388 122.570 120.200 -0.029 0.000 2.371 401 E HA 0.142 4.494 4.350 0.002 0.000 0.257 401 E C -1.565 175.010 176.600 -0.042 0.000 1.134 401 E CA -1.943 54.430 56.400 -0.046 0.000 0.919 401 E CB 0.180 29.831 29.700 -0.082 0.000 1.025 401 E HN 0.041 nan 8.360 nan 0.000 0.438 402 P HA -0.174 nan 4.420 nan 0.000 0.214 402 P C 1.613 178.898 177.300 -0.025 0.000 1.163 402 P CA 1.753 64.835 63.100 -0.031 0.000 0.883 402 P CB -0.150 31.529 31.700 -0.034 0.000 0.788 403 V N -1.309 118.593 119.914 -0.020 0.000 2.392 403 V HA -0.185 3.937 4.120 0.002 0.000 0.249 403 V C 2.436 178.543 176.094 0.021 0.000 1.059 403 V CA 2.345 64.660 62.300 0.025 0.000 1.051 403 V CB -1.809 30.056 31.823 0.070 0.000 0.658 403 V HN 0.060 nan 8.190 nan 0.000 0.455 404 V N 0.217 120.112 119.914 -0.032 0.000 2.302 404 V HA -0.189 3.933 4.120 0.002 0.000 0.243 404 V C 2.673 178.734 176.094 -0.055 0.000 1.036 404 V CA 2.358 64.633 62.300 -0.041 0.000 1.020 404 V CB -0.314 31.476 31.823 -0.056 0.000 0.657 404 V HN 0.640 nan 8.190 nan 0.000 0.453 405 Q N 0.175 119.947 119.800 -0.047 0.000 2.135 405 Q HA -0.215 4.127 4.340 0.002 0.000 0.204 405 Q C 2.140 178.112 176.000 -0.047 0.000 0.981 405 Q CA 2.191 57.962 55.803 -0.053 0.000 0.856 405 Q CB -0.244 28.471 28.738 -0.039 0.000 0.902 405 Q HN 0.650 nan 8.270 nan 0.000 0.425 406 N N -0.396 118.289 118.700 -0.025 0.000 2.043 406 N HA -0.126 4.616 4.740 0.002 0.000 0.193 406 N C 1.762 177.266 175.510 -0.011 0.000 1.037 406 N CA 1.819 54.864 53.050 -0.009 0.000 0.851 406 N CB -0.668 37.827 38.487 0.014 0.000 1.027 406 N HN 0.168 nan 8.380 nan 0.000 0.422 407 T N 1.658 116.210 114.554 -0.002 0.000 2.746 407 T HA -0.008 4.344 4.350 0.002 0.000 0.267 407 T C 1.875 176.486 174.700 -0.149 0.000 1.039 407 T CA 0.700 62.772 62.100 -0.047 0.000 1.142 407 T CB -0.238 68.641 68.868 0.019 0.000 0.866 407 T HN 0.167 nan 8.240 nan 0.000 0.444 408 L N 0.459 121.607 121.223 -0.125 0.000 2.465 408 L HA 0.099 4.440 4.340 0.002 0.000 0.224 408 L C 2.611 179.429 176.870 -0.086 0.000 1.145 408 L CA 0.692 55.456 54.840 -0.127 0.000 0.834 408 L CB -0.405 41.543 42.059 -0.186 0.000 0.944 408 L HN 0.143 nan 8.230 nan 0.000 0.451 409 R N -0.338 120.109 120.500 -0.088 0.000 2.200 409 R HA -0.034 4.307 4.340 0.002 0.000 0.208 409 R C 1.700 177.952 176.300 -0.080 0.000 1.033 409 R CA 0.662 56.718 56.100 -0.074 0.000 1.000 409 R CB 0.328 30.597 30.300 -0.053 0.000 0.906 409 R HN 0.174 nan 8.270 nan 0.000 0.462 410 V N 0.184 120.026 119.914 -0.120 0.000 3.212 410 V HA 0.092 4.213 4.120 0.002 0.000 0.244 410 V C 0.701 176.671 176.094 -0.207 0.000 1.151 410 V CA 0.284 62.501 62.300 -0.139 0.000 1.119 410 V CB 0.867 32.607 31.823 -0.139 0.000 0.838 410 V HN 0.163 nan 8.190 nan 0.000 0.470 411 V N -0.613 119.130 119.914 -0.286 0.000 2.811 411 V HA 0.411 4.533 4.120 0.002 0.000 0.302 411 V C 1.031 177.059 176.094 -0.110 0.000 1.063 411 V CA -0.152 61.990 62.300 -0.264 0.000 1.088 411 V CB 1.113 32.747 31.823 -0.315 0.000 0.982 411 V HN 0.167 nan 8.190 nan 0.000 0.485 412 K N 2.370 122.690 120.400 -0.134 0.000 2.361 412 K HA 0.436 4.758 4.320 0.002 0.000 0.194 412 K C -0.179 176.315 176.600 -0.176 0.000 1.032 412 K CA 0.441 56.593 56.287 -0.226 0.000 1.048 412 K CB 0.419 32.545 32.500 -0.623 0.000 0.842 412 K HN 0.681 nan 8.250 nan 0.000 0.526 413 V N 1.284 121.066 119.914 -0.220 0.000 2.623 413 V HA 0.388 4.510 4.120 0.002 0.000 0.304 413 V C -1.582 174.114 176.094 -0.664 0.000 1.054 413 V CA -1.028 61.013 62.300 -0.433 0.000 0.882 413 V CB 1.810 33.363 31.823 -0.450 0.000 1.002 413 V HN -0.039 nan 8.190 nan 0.000 0.424 414 F N 5.010 124.254 119.950 -1.177 0.000 2.460 414 F HA 0.667 5.197 4.527 0.004 0.000 0.341 414 F C -1.111 174.260 175.800 -0.716 0.000 1.130 414 F CA -1.154 56.283 58.000 -0.938 0.000 0.962 414 F CB 1.395 39.825 39.000 -0.950 0.000 1.171 414 F HN 0.453 nan 8.300 nan 0.000 0.436 415 W N 6.462 127.276 121.300 -0.809 0.000 2.317 415 W HA 0.542 5.205 4.660 0.004 0.000 0.327 415 W C -0.245 175.671 176.519 -1.004 0.000 1.036 415 W CA -1.414 55.507 57.345 -0.707 0.000 1.419 415 W CB 0.950 30.236 29.460 -0.290 0.000 1.253 415 W HN 0.739 nan 8.180 nan 0.000 0.392 416 A N 4.785 127.139 122.820 -0.776 0.000 2.915 416 A HA 0.323 4.645 4.320 0.002 0.000 0.292 416 A C -0.033 177.365 177.584 -0.311 0.000 1.632 416 A CA -0.443 51.166 52.037 -0.713 0.000 1.337 416 A CB -0.503 18.247 19.000 -0.416 0.000 1.111 416 A HN 0.421 nan 8.150 nan 0.000 0.569 417 L N 2.039 123.135 121.223 -0.212 0.000 2.601 417 L HA 0.061 4.402 4.340 0.002 0.000 0.277 417 L C 0.437 177.256 176.870 -0.086 0.000 1.219 417 L CA 0.923 55.728 54.840 -0.059 0.000 0.915 417 L CB -0.005 42.075 42.059 0.035 0.000 1.160 417 L HN 0.595 nan 8.230 nan 0.000 0.494 418 D N 2.880 123.246 120.400 -0.056 0.000 2.542 418 D HA 0.329 4.971 4.640 0.002 0.000 0.252 418 D C 0.636 176.910 176.300 -0.043 0.000 1.222 418 D CA -0.160 53.783 54.000 -0.094 0.000 0.895 418 D CB 1.859 42.569 40.800 -0.151 0.000 1.207 418 D HN 0.556 nan 8.370 nan 0.000 0.558 419 A N 3.743 126.548 122.820 -0.026 0.000 1.986 419 A HA -0.224 4.097 4.320 0.002 0.000 0.220 419 A C 1.708 179.285 177.584 -0.012 0.000 1.171 419 A CA 1.907 53.950 52.037 0.011 0.000 0.640 419 A CB -0.221 18.794 19.000 0.025 0.000 0.811 419 A HN 0.652 nan 8.150 nan 0.000 0.451 420 D N -1.251 119.120 120.400 -0.049 0.000 2.183 420 D HA -0.084 4.557 4.640 0.002 0.000 0.203 420 D C 1.686 177.940 176.300 -0.077 0.000 0.969 420 D CA 0.624 54.588 54.000 -0.061 0.000 0.842 420 D CB -0.040 40.711 40.800 -0.081 0.000 0.957 420 D HN 0.210 nan 8.370 nan 0.000 0.484 421 L N 0.462 121.626 121.223 -0.100 0.000 2.056 421 L HA 0.084 4.425 4.340 0.002 0.000 0.207 421 L C 2.330 179.112 176.870 -0.147 0.000 1.078 421 L CA 1.547 56.322 54.840 -0.108 0.000 0.749 421 L CB -1.273 40.722 42.059 -0.107 0.000 0.901 421 L HN 0.078 nan 8.230 nan 0.000 0.433 422 A N -0.884 121.872 122.820 -0.106 0.000 1.933 422 A HA -0.209 4.112 4.320 0.002 0.000 0.218 422 A C 2.456 179.993 177.584 -0.079 0.000 1.175 422 A CA 1.437 53.405 52.037 -0.116 0.000 0.628 422 A CB -0.428 18.666 19.000 0.158 0.000 0.814 422 A HN 0.352 nan 8.150 nan 0.000 0.444 423 R N -0.646 119.839 120.500 -0.024 0.000 2.096 423 R HA -0.067 4.274 4.340 0.002 0.000 0.235 423 R C 2.060 178.346 176.300 -0.024 0.000 1.127 423 R CA 1.503 57.605 56.100 0.003 0.000 0.968 423 R CB -0.217 30.089 30.300 0.009 0.000 0.861 423 R HN 0.484 nan 8.270 nan 0.000 0.440 424 R N 0.349 120.812 120.500 -0.060 0.000 2.323 424 R HA 0.110 4.451 4.340 0.002 0.000 0.198 424 R C 0.118 176.356 176.300 -0.104 0.000 0.988 424 R CA 0.116 56.187 56.100 -0.050 0.000 1.041 424 R CB 0.064 30.352 30.300 -0.021 0.000 0.926 424 R HN 0.141 nan 8.270 nan 0.000 0.476 425 R N 0.459 120.794 120.500 -0.275 0.000 3.531 425 R HA -0.176 4.166 4.340 0.002 0.000 0.280 425 R C -0.560 175.425 176.300 -0.525 0.000 1.130 425 R CA 0.503 56.305 56.100 -0.497 0.000 0.757 425 R CB -2.408 27.880 30.300 -0.019 0.000 1.218 425 R HN 0.422 nan 8.270 nan 0.000 0.454 426 H N 0.684 119.407 119.070 -0.579 0.000 2.761 426 H HA 0.354 4.911 4.556 0.003 0.000 0.284 426 H C -0.741 174.344 175.328 -0.405 0.000 1.105 426 H CA 0.038 55.902 56.048 -0.307 0.000 1.352 426 H CB -0.085 29.634 29.762 -0.072 0.000 1.423 426 H HN 0.110 nan 8.280 nan 0.000 0.464 427 F N 6.251 126.187 119.950 -0.023 0.000 2.551 427 F HA 0.337 4.865 4.527 0.002 0.000 0.316 427 F C -1.908 173.875 175.800 -0.029 0.000 1.089 427 F CA -2.332 55.704 58.000 0.060 0.000 0.915 427 F CB 2.085 41.141 39.000 0.095 0.000 1.186 427 F HN 0.459 nan 8.300 nan 0.000 0.456 428 P HA 0.030 nan 4.420 nan 0.000 0.269 428 P C -0.464 177.061 177.300 0.376 0.000 1.209 428 P CA -0.165 63.137 63.100 0.338 0.000 0.776 428 P CB 0.818 32.620 31.700 0.171 0.000 0.876 429 A N 3.784 126.829 122.820 0.375 0.000 2.916 429 A HA 0.205 4.526 4.320 0.002 0.000 0.254 429 A C 0.599 178.281 177.584 0.164 0.000 1.544 429 A CA -0.238 51.956 52.037 0.261 0.000 1.224 429 A CB -1.422 17.705 19.000 0.213 0.000 1.012 429 A HN 0.459 nan 8.150 nan 0.000 0.636 430 I N 1.280 121.977 120.570 0.213 0.000 2.297 430 I HA 0.075 4.247 4.170 0.002 0.000 0.291 430 I C 0.317 176.515 176.117 0.134 0.000 1.033 430 I CA -0.569 60.807 61.300 0.127 0.000 1.253 430 I CB 0.744 38.837 38.000 0.154 0.000 1.396 430 I HN 0.312 nan 8.210 nan 0.000 0.476 431 N N 6.782 125.430 118.700 -0.087 0.000 2.438 431 N HA -0.089 4.653 4.740 0.002 0.000 0.267 431 N C 0.536 175.961 175.510 -0.142 0.000 1.222 431 N CA -0.019 52.866 53.050 -0.276 0.000 0.930 431 N CB 0.609 38.892 38.487 -0.339 0.000 1.083 431 N HN 0.625 nan 8.380 nan 0.000 0.476 432 W N 4.163 125.460 121.300 -0.005 0.000 2.937 432 W HA 0.160 4.821 4.660 0.003 0.000 0.245 432 W C 0.590 177.196 176.519 0.145 0.000 1.306 432 W CA -0.387 57.060 57.345 0.171 0.000 1.470 432 W CB 0.092 29.577 29.460 0.042 0.000 1.132 432 W HN 0.301 nan 8.180 nan 0.000 0.675 433 L N 1.303 122.377 121.223 -0.249 0.000 2.463 433 L HA 0.135 4.476 4.340 0.002 0.000 0.219 433 L C 2.254 179.084 176.870 -0.067 0.000 1.088 433 L CA 1.894 56.649 54.840 -0.141 0.000 0.849 433 L CB -1.148 40.731 42.059 -0.300 0.000 1.012 433 L HN 0.316 nan 8.230 nan 0.000 0.468 434 T N -6.233 108.250 114.554 -0.118 0.000 2.985 434 T HA 0.204 4.555 4.350 0.002 0.000 0.254 434 T C 1.025 175.730 174.700 0.008 0.000 1.021 434 T CA -0.104 61.977 62.100 -0.031 0.000 0.957 434 T CB 0.105 68.946 68.868 -0.045 0.000 1.047 434 T HN -0.012 nan 8.240 nan 0.000 0.511 435 S N 1.920 117.466 115.700 -0.257 0.000 2.589 435 S HA 0.566 5.037 4.470 0.002 0.000 0.265 435 S C -0.712 173.704 174.600 -0.306 0.000 1.342 435 S CA -0.557 57.293 58.200 -0.582 0.000 1.005 435 S CB 0.040 62.399 63.200 -1.402 0.000 0.909 435 S HN 0.731 nan 8.310 nan 0.000 0.555 436 Y N -1.835 118.347 120.300 -0.198 0.000 2.592 436 Y HA 0.698 5.249 4.550 0.002 0.000 0.334 436 Y C -0.798 175.238 175.900 0.227 0.000 1.136 436 Y CA -1.027 57.175 58.100 0.171 0.000 1.042 436 Y CB 0.975 39.498 38.460 0.106 0.000 1.325 436 Y HN 0.497 nan 8.280 nan 0.000 0.457 437 S N 2.560 118.581 115.700 0.536 0.000 2.557 437 S HA 0.525 4.996 4.470 0.002 0.000 0.291 437 S C -0.590 174.157 174.600 0.246 0.000 1.116 437 S CA -0.843 57.559 58.200 0.337 0.000 0.992 437 S CB 1.030 64.487 63.200 0.428 0.000 1.028 437 S HN 0.864 nan 8.310 nan 0.000 0.484 438 L N 4.082 125.311 121.223 0.011 0.000 2.629 438 L HA 0.252 4.593 4.340 0.002 0.000 0.230 438 L C 0.061 176.879 176.870 -0.086 0.000 1.151 438 L CA 0.156 54.950 54.840 -0.077 0.000 0.924 438 L CB -0.333 41.618 42.059 -0.180 0.000 1.137 438 L HN 0.711 nan 8.230 nan 0.000 0.457 439 Y N -1.891 118.513 120.300 0.173 0.000 2.458 439 Y HA 0.098 4.649 4.550 0.003 0.000 0.256 439 Y C 1.991 178.006 175.900 0.192 0.000 1.159 439 Y CA -0.395 57.798 58.100 0.155 0.000 1.261 439 Y CB -0.294 38.250 38.460 0.140 0.000 1.119 439 Y HN -0.115 nan 8.280 nan 0.000 0.524 440 V N 0.129 120.249 119.914 0.343 0.000 2.287 440 V HA -0.303 3.819 4.120 0.002 0.000 0.248 440 V C 1.898 178.192 176.094 0.333 0.000 1.053 440 V CA 2.278 64.791 62.300 0.354 0.000 1.027 440 V CB -0.267 31.706 31.823 0.250 0.000 0.646 440 V HN 0.357 nan 8.190 nan 0.000 0.447 441 D N 0.195 120.744 120.400 0.248 0.000 2.178 441 D HA -0.111 4.531 4.640 0.002 0.000 0.201 441 D C 2.181 178.605 176.300 0.207 0.000 0.980 441 D CA 1.538 55.666 54.000 0.214 0.000 0.842 441 D CB -0.104 40.793 40.800 0.161 0.000 0.948 441 D HN 0.473 nan 8.370 nan 0.000 0.472 442 A N 0.763 123.718 122.820 0.225 0.000 2.015 442 A HA -0.097 4.225 4.320 0.002 0.000 0.219 442 A C 2.307 179.979 177.584 0.147 0.000 1.163 442 A CA 1.570 53.720 52.037 0.188 0.000 0.646 442 A CB -0.226 18.917 19.000 0.237 0.000 0.806 442 A HN 0.258 nan 8.150 nan 0.000 0.448 443 V N -2.187 117.831 119.914 0.174 0.000 3.661 443 V HA 0.061 4.182 4.120 0.002 0.000 0.271 443 V C 1.857 178.034 176.094 0.137 0.000 1.315 443 V CA 0.940 63.311 62.300 0.117 0.000 1.072 443 V CB -0.429 31.441 31.823 0.079 0.000 0.830 443 V HN 0.641 nan 8.190 nan 0.000 0.443 444 K N 1.442 121.936 120.400 0.157 0.000 2.074 444 K HA -0.304 4.018 4.320 0.002 0.000 0.209 444 K C 1.695 178.176 176.600 -0.197 0.000 1.048 444 K CA 2.526 58.834 56.287 0.035 0.000 0.926 444 K CB -0.707 31.911 32.500 0.197 0.000 0.713 444 K HN 0.497 nan 8.250 nan 0.000 0.444 445 D N -0.059 120.360 120.400 0.031 0.000 2.178 445 D HA -0.169 4.473 4.640 0.002 0.000 0.202 445 D C 1.660 178.006 176.300 0.076 0.000 0.974 445 D CA 1.046 55.103 54.000 0.094 0.000 0.841 445 D CB -0.109 40.771 40.800 0.133 0.000 0.953 445 D HN 0.502 nan 8.370 nan 0.000 0.478 446 W N -0.247 120.983 121.300 -0.118 0.000 2.355 446 W HA -0.120 4.542 4.660 0.003 0.000 0.309 446 W C 1.558 177.906 176.519 -0.284 0.000 1.206 446 W CA 1.209 58.429 57.345 -0.208 0.000 1.284 446 W CB -0.568 28.717 29.460 -0.291 0.000 1.145 446 W HN 0.051 nan 8.180 nan 0.000 0.502 447 W N -0.408 120.851 121.300 -0.069 0.000 2.335 447 W HA -0.250 4.411 4.660 0.002 0.000 0.311 447 W C 2.692 179.106 176.519 -0.174 0.000 1.213 447 W CA 1.927 59.082 57.345 -0.317 0.000 1.274 447 W CB -1.108 27.835 29.460 -0.862 0.000 1.148 447 W HN -0.064 nan 8.180 nan 0.000 0.498 448 H N -0.318 118.856 119.070 0.174 0.000 2.389 448 H HA -0.086 4.472 4.556 0.003 0.000 0.299 448 H C 1.933 177.258 175.328 -0.004 0.000 1.081 448 H CA 1.622 57.745 56.048 0.126 0.000 1.345 448 H CB -0.541 29.307 29.762 0.144 0.000 1.393 448 H HN 0.233 nan 8.280 nan 0.000 0.520 449 K N 0.485 120.896 120.400 0.018 0.000 2.262 449 K HA -0.026 4.296 4.320 0.002 0.000 0.200 449 K C 0.864 177.326 176.600 -0.229 0.000 1.049 449 K CA 0.797 57.029 56.287 -0.091 0.000 0.979 449 K CB 0.343 32.779 32.500 -0.107 0.000 0.773 449 K HN 0.211 nan 8.250 nan 0.000 0.474 450 N N -0.397 118.039 118.700 -0.440 0.000 2.348 450 N HA 0.088 4.830 4.740 0.002 0.000 0.183 450 N C 1.049 176.311 175.510 -0.413 0.000 1.094 450 N CA 0.197 52.903 53.050 -0.573 0.000 0.885 450 N CB 0.643 38.441 38.487 -1.149 0.000 1.065 450 N HN 0.062 nan 8.380 nan 0.000 0.472 451 I N -1.146 119.252 120.570 -0.287 0.000 3.650 451 I HA 0.199 4.370 4.170 0.002 0.000 0.261 451 I C -0.355 175.808 176.117 0.077 0.000 1.154 451 I CA 0.721 61.969 61.300 -0.087 0.000 1.418 451 I CB -0.110 37.900 38.000 0.017 0.000 1.539 451 I HN -0.082 nan 8.210 nan 0.000 0.449 452 D N 1.172 121.684 120.400 0.187 0.000 2.861 452 D HA 0.234 4.876 4.640 0.002 0.000 0.216 452 D C -2.354 174.123 176.300 0.295 0.000 1.323 452 D CA -1.257 52.876 54.000 0.223 0.000 0.917 452 D CB 2.998 43.965 40.800 0.279 0.000 1.582 452 D HN -0.194 nan 8.370 nan 0.000 0.576 453 P HA -0.046 nan 4.420 nan 0.000 0.222 453 P C 0.525 177.789 177.300 -0.060 0.000 1.147 453 P CA 0.956 64.090 63.100 0.055 0.000 0.790 453 P CB 0.419 32.116 31.700 -0.006 0.000 0.780 454 E N -2.584 117.662 120.200 0.077 0.000 2.476 454 E HA -0.031 4.321 4.350 0.002 0.000 0.196 454 E C 1.287 177.990 176.600 0.171 0.000 1.029 454 E CA -0.262 56.162 56.400 0.040 0.000 0.896 454 E CB -0.591 29.114 29.700 0.009 0.000 1.012 454 E HN 0.339 nan 8.360 nan 0.000 0.475 455 W N 3.362 124.788 121.300 0.210 0.000 2.290 455 W HA -0.349 4.312 4.660 0.002 0.000 0.323 455 W C 2.221 178.753 176.519 0.021 0.000 1.260 455 W CA 2.842 60.239 57.345 0.087 0.000 1.266 455 W CB 0.012 29.523 29.460 0.085 0.000 1.149 455 W HN 0.019 nan 8.180 nan 0.000 0.482 456 K N 0.312 120.898 120.400 0.311 0.000 2.103 456 K HA -0.022 4.300 4.320 0.002 0.000 0.204 456 K C 2.062 178.563 176.600 -0.166 0.000 1.052 456 K CA 1.935 58.170 56.287 -0.088 0.000 0.945 456 K CB -0.862 31.845 32.500 0.345 0.000 0.722 456 K HN 0.106 nan 8.250 nan 0.000 0.443 457 A N 0.650 123.433 122.820 -0.061 0.000 1.898 457 A HA -0.103 4.219 4.320 0.002 0.000 0.216 457 A C 2.222 179.707 177.584 -0.164 0.000 1.181 457 A CA 1.722 53.705 52.037 -0.092 0.000 0.620 457 A CB -0.495 18.469 19.000 -0.060 0.000 0.819 457 A HN 0.395 nan 8.150 nan 0.000 0.442 458 M N -0.528 118.944 119.600 -0.213 0.000 2.086 458 M HA -0.205 4.277 4.480 0.002 0.000 0.261 458 M C 2.363 178.438 176.300 -0.376 0.000 1.067 458 M CA 2.161 57.298 55.300 -0.272 0.000 1.116 458 M CB -0.299 32.141 32.600 -0.268 0.000 1.348 458 M HN 0.603 nan 8.290 nan 0.000 0.407 459 R N 0.096 120.244 120.500 -0.588 0.000 2.092 459 R HA -0.088 4.254 4.340 0.002 0.000 0.231 459 R C 1.335 177.506 176.300 -0.215 0.000 1.119 459 R CA 1.733 57.497 56.100 -0.560 0.000 0.970 459 R CB -1.119 28.587 30.300 -0.990 0.000 0.864 459 R HN 0.238 nan 8.270 nan 0.000 0.440 460 D N 0.984 121.245 120.400 -0.232 0.000 2.117 460 D HA -0.165 4.476 4.640 0.002 0.000 0.197 460 D C 1.621 177.855 176.300 -0.110 0.000 0.987 460 D CA 1.494 55.419 54.000 -0.125 0.000 0.829 460 D CB -0.191 40.546 40.800 -0.105 0.000 0.961 460 D HN 0.399 nan 8.370 nan 0.000 0.460 461 K N 0.518 120.832 120.400 -0.144 0.000 2.026 461 K HA -0.090 4.232 4.320 0.002 0.000 0.208 461 K C 1.998 178.478 176.600 -0.200 0.000 1.048 461 K CA 1.384 57.571 56.287 -0.166 0.000 0.929 461 K CB -0.089 32.307 32.500 -0.172 0.000 0.713 461 K HN 0.040 nan 8.250 nan 0.000 0.439 462 A N 0.764 123.482 122.820 -0.170 0.000 1.902 462 A HA -0.180 4.142 4.320 0.002 0.000 0.217 462 A C 2.081 179.572 177.584 -0.155 0.000 1.181 462 A CA 1.744 53.692 52.037 -0.149 0.000 0.623 462 A CB -0.537 18.429 19.000 -0.057 0.000 0.818 462 A HN 0.477 nan 8.150 nan 0.000 0.443 463 M N 0.341 119.888 119.600 -0.088 0.000 2.117 463 M HA 0.001 4.483 4.480 0.002 0.000 0.262 463 M C 2.144 178.378 176.300 -0.111 0.000 1.065 463 M CA 1.702 56.902 55.300 -0.166 0.000 1.114 463 M CB -0.732 31.821 32.600 -0.078 0.000 1.361 463 M HN 0.362 nan 8.290 nan 0.000 0.408 464 A N 0.004 122.766 122.820 -0.097 0.000 1.908 464 A HA -0.149 4.173 4.320 0.002 0.000 0.218 464 A C 2.105 179.630 177.584 -0.097 0.000 1.181 464 A CA 1.742 53.731 52.037 -0.081 0.000 0.627 464 A CB -1.170 17.780 19.000 -0.083 0.000 0.818 464 A HN 0.538 nan 8.150 nan 0.000 0.445 465 L N -0.136 120.991 121.223 -0.161 0.000 2.012 465 L HA -0.128 4.214 4.340 0.002 0.000 0.210 465 L C 2.392 179.203 176.870 -0.097 0.000 1.073 465 L CA 1.706 56.444 54.840 -0.169 0.000 0.748 465 L CB -0.958 40.939 42.059 -0.271 0.000 0.891 465 L HN 0.445 nan 8.230 nan 0.000 0.431 466 L N -1.197 119.956 121.223 -0.116 0.000 2.083 466 L HA -0.225 4.117 4.340 0.002 0.000 0.209 466 L C 2.663 179.576 176.870 0.072 0.000 1.083 466 L CA 0.900 55.716 54.840 -0.039 0.000 0.752 466 L CB -0.687 41.292 42.059 -0.132 0.000 0.899 466 L HN 0.327 nan 8.230 nan 0.000 0.433 467 Q N 0.236 120.054 119.800 0.030 0.000 2.084 467 Q HA -0.243 4.099 4.340 0.002 0.000 0.202 467 Q C 2.180 178.196 176.000 0.027 0.000 0.978 467 Q CA 1.542 57.367 55.803 0.036 0.000 0.844 467 Q CB -0.266 28.481 28.738 0.014 0.000 0.898 467 Q HN 0.322 nan 8.270 nan 0.000 0.426 468 K N 1.482 121.888 120.400 0.011 0.000 2.026 468 K HA -0.184 4.138 4.320 0.002 0.000 0.208 468 K C 1.884 178.502 176.600 0.030 0.000 1.048 468 K CA 1.744 58.040 56.287 0.016 0.000 0.929 468 K CB -0.255 32.250 32.500 0.009 0.000 0.713 468 K HN 0.259 nan 8.250 nan 0.000 0.439 469 E N -0.182 120.040 120.200 0.037 0.000 2.070 469 E HA -0.253 4.099 4.350 0.002 0.000 0.197 469 E C 1.901 178.539 176.600 0.063 0.000 1.004 469 E CA 1.692 58.124 56.400 0.054 0.000 0.805 469 E CB -0.375 29.364 29.700 0.065 0.000 0.744 469 E HN 0.359 nan 8.360 nan 0.000 0.451 470 S N -0.039 115.706 115.700 0.076 0.000 2.370 470 S HA -0.216 4.255 4.470 0.002 0.000 0.226 470 S C 1.766 176.381 174.600 0.024 0.000 1.033 470 S CA 1.725 59.957 58.200 0.053 0.000 1.011 470 S CB -0.253 62.975 63.200 0.046 0.000 0.852 470 S HN 0.363 nan 8.310 nan 0.000 0.457 471 E N 0.577 120.791 120.200 0.022 0.000 2.072 471 E HA -0.050 4.302 4.350 0.002 0.000 0.191 471 E C 2.161 178.770 176.600 0.016 0.000 0.985 471 E CA 1.327 57.735 56.400 0.013 0.000 0.801 471 E CB -0.248 29.459 29.700 0.013 0.000 0.750 471 E HN 0.474 nan 8.360 nan 0.000 0.452 472 L N 0.780 122.017 121.223 0.023 0.000 2.046 472 L HA -0.247 4.095 4.340 0.002 0.000 0.208 472 L C 2.528 179.411 176.870 0.022 0.000 1.077 472 L CA 1.302 56.156 54.840 0.024 0.000 0.747 472 L CB -0.312 41.765 42.059 0.031 0.000 0.896 472 L HN 0.184 nan 8.230 nan 0.000 0.432 473 Q N -0.717 119.098 119.800 0.025 0.000 2.124 473 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 473 Q C 2.165 178.172 176.000 0.011 0.000 0.977 473 Q CA 1.062 56.879 55.803 0.022 0.000 0.850 473 Q CB -0.016 28.739 28.738 0.029 0.000 0.901 473 Q HN 0.353 nan 8.270 nan 0.000 0.429 474 E N 0.909 121.113 120.200 0.006 0.000 2.031 474 E HA -0.159 4.192 4.350 0.002 0.000 0.193 474 E C 1.933 178.534 176.600 0.002 0.000 0.994 474 E CA 1.009 57.409 56.400 -0.001 0.000 0.800 474 E CB -0.147 29.551 29.700 -0.004 0.000 0.752 474 E HN 0.363 nan 8.360 nan 0.000 0.447 475 I N 0.268 120.842 120.570 0.006 0.000 2.208 475 I HA -0.250 3.921 4.170 0.002 0.000 0.245 475 I C 2.333 178.454 176.117 0.007 0.000 1.097 475 I CA 0.715 62.019 61.300 0.006 0.000 1.363 475 I CB -0.090 37.915 38.000 0.009 0.000 1.051 475 I HN -0.058 nan 8.210 nan 0.000 0.413 476 V N 0.454 120.374 119.914 0.010 0.000 3.217 476 V HA -0.143 3.978 4.120 0.002 0.000 0.264 476 V C 2.460 178.559 176.094 0.008 0.000 1.135 476 V CA 1.139 63.446 62.300 0.011 0.000 1.142 476 V CB -0.718 31.115 31.823 0.015 0.000 0.754 476 V HN 0.356 nan 8.190 nan 0.000 0.484 477 R N 0.101 120.605 120.500 0.006 0.000 2.075 477 R HA -0.086 4.255 4.340 0.002 0.000 0.232 477 R C 2.175 178.477 176.300 0.003 0.000 1.126 477 R CA 1.604 57.706 56.100 0.003 0.000 0.963 477 R CB -0.148 30.152 30.300 -0.001 0.000 0.858 477 R HN 0.449 nan 8.270 nan 0.000 0.435 478 I N -0.001 120.571 120.570 0.002 0.000 2.162 478 I HA -0.205 3.967 4.170 0.002 0.000 0.238 478 I C 2.120 178.239 176.117 0.004 0.000 1.076 478 I CA 1.210 62.511 61.300 0.002 0.000 1.353 478 I CB -0.086 37.915 38.000 0.002 0.000 1.063 478 I HN 0.122 nan 8.210 nan 0.000 0.408 479 V N -1.507 118.410 119.914 0.005 0.000 3.621 479 V HA 0.556 4.678 4.120 0.002 0.000 0.285 479 V C 0.830 176.928 176.094 0.007 0.000 1.346 479 V CA 0.160 62.464 62.300 0.005 0.000 1.104 479 V CB -0.818 31.008 31.823 0.006 0.000 0.913 479 V HN 0.566 nan 8.190 nan 0.000 0.432 480 G N 1.613 110.418 108.800 0.007 0.000 2.796 480 G HA2 -0.126 3.835 3.960 0.002 0.000 0.571 480 G HA3 -0.126 3.835 3.960 0.002 0.000 0.571 480 G C -1.519 173.388 174.900 0.011 0.000 1.370 480 G CA -0.037 45.069 45.100 0.009 0.000 0.856 480 G HN 0.382 nan 8.290 nan 0.000 0.538 481 P HA 0.202 nan 4.420 nan 0.000 0.264 481 P C 0.578 177.886 177.300 0.013 0.000 1.259 481 P CA 0.768 63.876 63.100 0.014 0.000 0.841 481 P CB 0.396 32.105 31.700 0.015 0.000 1.232 482 D N 1.119 121.526 120.400 0.011 0.000 2.219 482 D HA -0.044 4.598 4.640 0.002 0.000 0.205 482 D C 1.791 178.097 176.300 0.009 0.000 0.970 482 D CA 1.115 55.121 54.000 0.010 0.000 0.851 482 D CB -0.456 40.350 40.800 0.009 0.000 0.943 482 D HN 0.164 nan 8.370 nan 0.000 0.488 483 A N 0.082 122.908 122.820 0.009 0.000 2.275 483 A HA 0.108 4.429 4.320 0.002 0.000 0.212 483 A C 0.529 178.119 177.584 0.010 0.000 1.201 483 A CA -0.266 51.776 52.037 0.009 0.000 0.843 483 A CB -0.095 18.910 19.000 0.008 0.000 0.873 483 A HN 0.032 nan 8.150 nan 0.000 0.492 484 L N 1.446 122.676 121.223 0.012 0.000 2.513 484 L HA 0.241 4.583 4.340 0.002 0.000 0.272 484 L C -2.143 174.734 176.870 0.012 0.000 1.187 484 L CA -1.694 53.154 54.840 0.014 0.000 0.895 484 L CB -0.033 42.037 42.059 0.017 0.000 1.147 484 L HN 0.089 nan 8.230 nan 0.000 0.483 485 P HA 0.109 nan 4.420 nan 0.000 0.272 485 P C 0.715 178.020 177.300 0.009 0.000 1.230 485 P CA -0.446 62.659 63.100 0.008 0.000 0.788 485 P CB 0.645 32.350 31.700 0.008 0.000 0.949 486 E N 1.450 121.653 120.200 0.004 0.000 2.086 486 E HA -0.280 4.072 4.350 0.002 0.000 0.200 486 E C 1.867 178.471 176.600 0.006 0.000 1.012 486 E CA 1.477 57.878 56.400 0.002 0.000 0.812 486 E CB -0.193 29.502 29.700 -0.010 0.000 0.743 486 E HN 0.451 nan 8.360 nan 0.000 0.453 487 R N 1.016 121.518 120.500 0.003 0.000 2.091 487 R HA -0.204 4.137 4.340 0.002 0.000 0.238 487 R C 1.970 178.286 176.300 0.027 0.000 1.136 487 R CA 1.826 57.930 56.100 0.006 0.000 0.959 487 R CB -0.025 30.277 30.300 0.002 0.000 0.856 487 R HN -0.001 nan 8.270 nan 0.000 0.437 488 E N -0.166 120.052 120.200 0.029 0.000 2.152 488 E HA -0.068 4.284 4.350 0.002 0.000 0.192 488 E C 2.065 178.691 176.600 0.044 0.000 0.983 488 E CA 0.999 57.422 56.400 0.039 0.000 0.818 488 E CB 0.113 29.831 29.700 0.030 0.000 0.758 488 E HN 0.311 nan 8.360 nan 0.000 0.467 489 R N -0.111 120.411 120.500 0.037 0.000 2.096 489 R HA -0.033 4.309 4.340 0.002 0.000 0.235 489 R C 2.222 178.557 176.300 0.057 0.000 1.127 489 R CA 1.131 57.255 56.100 0.041 0.000 0.968 489 R CB -0.262 30.056 30.300 0.030 0.000 0.861 489 R HN 0.127 nan 8.270 nan 0.000 0.440 490 A N 1.107 123.961 122.820 0.057 0.000 1.898 490 A HA -0.129 4.192 4.320 0.002 0.000 0.216 490 A C 2.121 179.779 177.584 0.124 0.000 1.181 490 A CA 1.145 53.228 52.037 0.078 0.000 0.620 490 A CB -0.407 18.614 19.000 0.036 0.000 0.819 490 A HN 0.177 nan 8.150 nan 0.000 0.442 491 I N -0.304 120.340 120.570 0.123 0.000 2.286 491 I HA -0.253 3.919 4.170 0.002 0.000 0.248 491 I C 2.297 178.482 176.117 0.113 0.000 1.115 491 I CA 1.042 62.438 61.300 0.160 0.000 1.392 491 I CB -0.190 37.888 38.000 0.130 0.000 1.065 491 I HN 0.300 nan 8.210 nan 0.000 0.418 492 L N -0.244 121.029 121.223 0.084 0.000 2.093 492 L HA -0.201 4.140 4.340 0.002 0.000 0.208 492 L C 2.467 179.378 176.870 0.068 0.000 1.085 492 L CA 0.770 55.649 54.840 0.065 0.000 0.755 492 L CB -0.466 41.625 42.059 0.053 0.000 0.904 492 L HN 0.347 nan 8.230 nan 0.000 0.435 493 L N -0.127 121.148 121.223 0.087 0.000 2.005 493 L HA -0.165 4.176 4.340 0.002 0.000 0.207 493 L C 2.484 179.415 176.870 0.102 0.000 1.072 493 L CA 1.749 56.644 54.840 0.093 0.000 0.744 493 L CB -0.235 41.898 42.059 0.122 0.000 0.895 493 L HN 0.071 nan 8.230 nan 0.000 0.433 494 V N 0.464 120.475 119.914 0.162 0.000 2.515 494 V HA -0.188 3.933 4.120 0.002 0.000 0.250 494 V C 2.903 179.037 176.094 0.066 0.000 1.058 494 V CA 1.335 63.742 62.300 0.179 0.000 1.064 494 V CB -1.038 30.997 31.823 0.353 0.000 0.675 494 V HN 0.553 nan 8.190 nan 0.000 0.461 495 A N 0.396 123.240 122.820 0.039 0.000 1.929 495 A HA -0.201 4.121 4.320 0.002 0.000 0.216 495 A C 2.405 179.960 177.584 -0.049 0.000 1.176 495 A CA 1.746 53.764 52.037 -0.030 0.000 0.628 495 A CB -0.505 18.485 19.000 -0.016 0.000 0.816 495 A HN 0.495 nan 8.150 nan 0.000 0.444 496 R N -0.667 119.828 120.500 -0.009 0.000 2.091 496 R HA -0.122 4.219 4.340 0.002 0.000 0.238 496 R C 2.059 178.338 176.300 -0.035 0.000 1.136 496 R CA 2.012 58.104 56.100 -0.013 0.000 0.959 496 R CB -0.357 29.950 30.300 0.011 0.000 0.856 496 R HN 0.524 nan 8.270 nan 0.000 0.437 497 M N 0.353 119.931 119.600 -0.037 0.000 2.159 497 M HA -0.165 4.317 4.480 0.002 0.000 0.263 497 M C 2.257 178.522 176.300 -0.057 0.000 1.063 497 M CA 1.482 56.743 55.300 -0.065 0.000 1.110 497 M CB -0.209 32.324 32.600 -0.112 0.000 1.374 497 M HN 0.212 nan 8.290 nan 0.000 0.411 498 L N -0.282 120.903 121.223 -0.064 0.000 2.012 498 L HA -0.257 4.084 4.340 0.002 0.000 0.210 498 L C 2.699 179.520 176.870 -0.081 0.000 1.073 498 L CA 1.594 56.389 54.840 -0.075 0.000 0.748 498 L CB -0.412 41.561 42.059 -0.143 0.000 0.891 498 L HN 0.253 nan 8.230 nan 0.000 0.431 499 R N -0.357 120.048 120.500 -0.159 0.000 2.080 499 R HA -0.197 4.144 4.340 0.002 0.000 0.236 499 R C 2.181 178.423 176.300 -0.097 0.000 1.137 499 R CA 1.868 57.860 56.100 -0.181 0.000 0.943 499 R CB -0.289 29.900 30.300 -0.184 0.000 0.846 499 R HN 0.458 nan 8.270 nan 0.000 0.431 500 E N -0.210 119.948 120.200 -0.071 0.000 2.112 500 E HA -0.111 4.241 4.350 0.002 0.000 0.190 500 E C 1.026 177.579 176.600 -0.078 0.000 0.979 500 E CA 0.951 57.309 56.400 -0.070 0.000 0.814 500 E CB 0.166 29.843 29.700 -0.038 0.000 0.762 500 E HN 0.336 nan 8.360 nan 0.000 0.460 501 D N -1.336 119.031 120.400 -0.055 0.000 2.367 501 D HA -0.004 4.638 4.640 0.002 0.000 0.207 501 D C 0.800 177.081 176.300 -0.032 0.000 1.034 501 D CA 0.514 54.480 54.000 -0.056 0.000 0.861 501 D CB 0.319 41.093 40.800 -0.043 0.000 0.943 501 D HN 0.161 nan 8.370 nan 0.000 0.515 502 Y N -0.244 119.978 120.300 -0.129 0.000 2.921 502 Y HA 0.100 4.651 4.550 0.002 0.000 0.246 502 Y C 1.652 177.498 175.900 -0.090 0.000 1.030 502 Y CA -0.021 58.014 58.100 -0.108 0.000 1.338 502 Y CB -0.123 38.292 38.460 -0.074 0.000 1.493 502 Y HN -0.275 nan 8.280 nan 0.000 0.452 503 L N 1.359 122.631 121.223 0.082 0.000 1.994 503 L HA -0.142 4.199 4.340 0.002 0.000 0.208 503 L C 0.670 177.481 176.870 -0.099 0.000 1.071 503 L CA 1.565 56.428 54.840 0.040 0.000 0.745 503 L CB -1.091 40.977 42.059 0.015 0.000 0.892 503 L HN 0.257 nan 8.230 nan 0.000 0.431 504 Q N 0.295 119.955 119.800 -0.233 0.000 2.330 504 Q HA 0.170 4.512 4.340 0.002 0.000 0.279 504 Q C -0.131 175.757 176.000 -0.186 0.000 1.024 504 Q CA 0.536 56.168 55.803 -0.284 0.000 0.900 504 Q CB 0.510 29.054 28.738 -0.324 0.000 1.221 504 Q HN 0.258 nan 8.270 nan 0.000 0.396 505 Q N 1.609 121.343 119.800 -0.111 0.000 2.340 505 Q HA 0.174 4.515 4.340 0.002 0.000 0.276 505 Q C -1.834 174.164 176.000 -0.004 0.000 1.048 505 Q CA -0.633 55.097 55.803 -0.121 0.000 0.832 505 Q CB 1.762 30.404 28.738 -0.161 0.000 1.373 505 Q HN 0.463 nan 8.270 nan 0.000 0.409 506 D N 2.330 122.734 120.400 0.007 0.000 2.443 506 D HA 0.353 4.994 4.640 0.002 0.000 0.221 506 D C 0.312 176.683 176.300 0.119 0.000 1.097 506 D CA 0.039 54.132 54.000 0.155 0.000 0.865 506 D CB 1.402 42.374 40.800 0.288 0.000 1.034 506 D HN 0.669 nan 8.370 nan 0.000 0.511 507 A N 3.374 126.245 122.820 0.084 0.000 2.067 507 A HA -0.100 4.222 4.320 0.002 0.000 0.219 507 A C 1.396 178.842 177.584 -0.229 0.000 1.158 507 A CA 0.746 52.712 52.037 -0.118 0.000 0.661 507 A CB -0.500 18.338 19.000 -0.270 0.000 0.801 507 A HN 0.587 nan 8.150 nan 0.000 0.452 508 F N -0.324 119.638 119.950 0.020 0.000 2.765 508 F HA 0.179 4.708 4.527 0.002 0.000 0.302 508 F C 0.591 176.418 175.800 0.044 0.000 1.111 508 F CA -0.224 57.786 58.000 0.017 0.000 1.359 508 F CB 0.003 38.995 39.000 -0.014 0.000 1.097 508 F HN 0.150 nan 8.300 nan 0.000 0.577 509 D N 0.480 121.009 120.400 0.214 0.000 2.177 509 D HA 0.070 4.711 4.640 0.002 0.000 0.247 509 D C 1.238 177.620 176.300 0.137 0.000 1.063 509 D CA -0.266 53.849 54.000 0.193 0.000 0.867 509 D CB 1.009 41.997 40.800 0.314 0.000 1.168 509 D HN 0.341 nan 8.370 nan 0.000 0.445 510 E N 1.845 122.114 120.200 0.116 0.000 2.204 510 E HA -0.151 4.200 4.350 0.002 0.000 0.195 510 E C 0.941 177.594 176.600 0.090 0.000 0.990 510 E CA 0.840 57.299 56.400 0.097 0.000 0.821 510 E CB 0.073 29.818 29.700 0.075 0.000 0.750 510 E HN 0.296 nan 8.360 nan 0.000 0.477 511 V N 1.196 121.172 119.914 0.103 0.000 2.436 511 V HA -0.107 4.014 4.120 0.002 0.000 0.240 511 V C 1.678 177.771 176.094 -0.003 0.000 1.040 511 V CA 1.551 63.891 62.300 0.066 0.000 1.052 511 V CB -0.206 31.678 31.823 0.102 0.000 0.707 511 V HN 0.183 nan 8.190 nan 0.000 0.469 512 D N -0.392 120.018 120.400 0.017 0.000 2.363 512 D HA -0.081 4.560 4.640 0.002 0.000 0.226 512 D C 1.955 178.169 176.300 -0.143 0.000 1.020 512 D CA 0.768 54.697 54.000 -0.118 0.000 0.892 512 D CB 0.134 40.812 40.800 -0.204 0.000 0.900 512 D HN 0.295 nan 8.370 nan 0.000 0.531 513 T N -1.236 113.254 114.554 -0.106 0.000 2.951 513 T HA -0.101 4.250 4.350 0.002 0.000 0.268 513 T C -0.174 174.261 174.700 -0.441 0.000 1.073 513 T CA 0.565 62.578 62.100 -0.145 0.000 1.134 513 T CB -0.077 68.814 68.868 0.037 0.000 0.884 513 T HN 0.154 nan 8.240 nan 0.000 0.479 514 Y N 0.053 119.928 120.300 -0.708 0.000 2.406 514 Y HA 0.519 5.071 4.550 0.002 0.000 0.340 514 Y C -1.227 174.381 175.900 -0.487 0.000 0.975 514 Y CA -1.969 55.583 58.100 -0.913 0.000 1.056 514 Y CB 1.546 39.051 38.460 -1.591 0.000 1.210 514 Y HN -0.033 nan 8.280 nan 0.000 0.448 515 C N 9.884 128.618 119.300 -0.945 0.000 2.335 515 C HA 0.596 5.057 4.460 0.002 0.000 0.318 515 C C -2.605 171.975 174.990 -0.684 0.000 1.150 515 C CA -2.471 56.178 59.018 -0.615 0.000 1.466 515 C CB -0.228 27.247 27.740 -0.442 0.000 2.024 515 C HN 0.678 nan 8.230 nan 0.000 0.429 516 P HA 0.177 nan 4.420 nan 0.000 0.269 516 P C -2.012 175.255 177.300 -0.056 0.000 1.209 516 P CA -0.787 62.196 63.100 -0.195 0.000 0.776 516 P CB 0.323 32.036 31.700 0.021 0.000 0.876 517 P HA -0.263 nan 4.420 nan 0.000 0.217 517 P C 1.456 178.908 177.300 0.253 0.000 1.158 517 P CA 1.652 64.909 63.100 0.261 0.000 0.887 517 P CB -0.123 31.610 31.700 0.056 0.000 0.792 518 E N -0.334 119.940 120.200 0.124 0.000 2.118 518 E HA -0.255 4.097 4.350 0.002 0.000 0.195 518 E C 2.036 178.690 176.600 0.090 0.000 0.992 518 E CA 1.229 57.689 56.400 0.100 0.000 0.804 518 E CB -0.159 29.572 29.700 0.051 0.000 0.741 518 E HN 0.160 nan 8.360 nan 0.000 0.458 519 K N 0.108 120.540 120.400 0.052 0.000 2.167 519 K HA -0.123 4.198 4.320 0.002 0.000 0.203 519 K C 2.154 178.778 176.600 0.041 0.000 1.052 519 K CA 0.891 57.189 56.287 0.019 0.000 0.956 519 K CB 0.125 32.600 32.500 -0.041 0.000 0.735 519 K HN 0.109 nan 8.250 nan 0.000 0.451 520 Q N 0.367 120.208 119.800 0.069 0.000 2.020 520 Q HA -0.150 4.192 4.340 0.002 0.000 0.202 520 Q C 2.193 178.317 176.000 0.205 0.000 0.982 520 Q CA 2.063 57.936 55.803 0.116 0.000 0.838 520 Q CB -0.218 28.600 28.738 0.133 0.000 0.899 520 Q HN 0.356 nan 8.270 nan 0.000 0.423 521 V N -1.836 118.201 119.914 0.204 0.000 2.490 521 V HA -0.184 3.938 4.120 0.002 0.000 0.250 521 V C 1.931 178.088 176.094 0.105 0.000 1.061 521 V CA 2.061 64.460 62.300 0.166 0.000 1.064 521 V CB -1.141 30.826 31.823 0.241 0.000 0.670 521 V HN 0.229 nan 8.190 nan 0.000 0.461 522 T N 0.549 115.164 114.554 0.101 0.000 2.770 522 T HA -0.025 4.326 4.350 0.002 0.000 0.263 522 T C 1.952 176.693 174.700 0.068 0.000 1.039 522 T CA 2.155 64.297 62.100 0.071 0.000 1.142 522 T CB -0.352 68.550 68.868 0.058 0.000 0.868 522 T HN 0.413 nan 8.240 nan 0.000 0.435 523 M N 0.307 119.962 119.600 0.092 0.000 2.108 523 M HA -0.114 4.368 4.480 0.002 0.000 0.261 523 M C 2.445 178.808 176.300 0.104 0.000 1.066 523 M CA 1.579 56.950 55.300 0.118 0.000 1.107 523 M CB -0.447 32.250 32.600 0.161 0.000 1.356 523 M HN 0.199 nan 8.290 nan 0.000 0.406 524 M N 0.517 120.153 119.600 0.061 0.000 2.117 524 M HA -0.149 4.333 4.480 0.002 0.000 0.262 524 M C 2.028 178.271 176.300 -0.094 0.000 1.065 524 M CA 1.913 57.106 55.300 -0.178 0.000 1.114 524 M CB -0.280 32.130 32.600 -0.316 0.000 1.361 524 M HN 0.047 nan 8.290 nan 0.000 0.408 525 R N -1.068 119.417 120.500 -0.025 0.000 2.081 525 R HA -0.107 4.235 4.340 0.002 0.000 0.235 525 R C 2.082 178.399 176.300 0.028 0.000 1.131 525 R CA 1.683 57.783 56.100 -0.000 0.000 0.960 525 R CB -1.119 29.193 30.300 0.020 0.000 0.856 525 R HN 0.310 nan 8.270 nan 0.000 0.436 526 V N 1.822 121.762 119.914 0.043 0.000 2.287 526 V HA -0.249 3.872 4.120 0.002 0.000 0.248 526 V C 2.354 178.509 176.094 0.100 0.000 1.053 526 V CA 1.769 64.113 62.300 0.074 0.000 1.027 526 V CB -0.443 31.418 31.823 0.064 0.000 0.646 526 V HN 0.259 nan 8.190 nan 0.000 0.447 527 L N -1.055 120.199 121.223 0.052 0.000 2.056 527 L HA -0.132 4.209 4.340 0.002 0.000 0.207 527 L C 2.324 179.268 176.870 0.122 0.000 1.078 527 L CA 1.391 56.267 54.840 0.061 0.000 0.749 527 L CB -0.371 41.670 42.059 -0.031 0.000 0.901 527 L HN 0.283 nan 8.230 nan 0.000 0.433 528 L N -0.676 120.579 121.223 0.053 0.000 2.179 528 L HA -0.142 4.199 4.340 0.002 0.000 0.208 528 L C 2.203 179.150 176.870 0.128 0.000 1.096 528 L CA 0.892 55.776 54.840 0.072 0.000 0.779 528 L CB -0.501 41.543 42.059 -0.025 0.000 0.922 528 L HN 0.340 nan 8.230 nan 0.000 0.443 529 N N 0.490 119.243 118.700 0.088 0.000 2.166 529 N HA -0.254 4.487 4.740 0.002 0.000 0.186 529 N C 1.758 177.293 175.510 0.041 0.000 1.019 529 N CA 1.263 54.343 53.050 0.051 0.000 0.856 529 N CB -0.181 38.334 38.487 0.047 0.000 0.993 529 N HN 0.197 nan 8.380 nan 0.000 0.426 530 F N -0.227 119.732 119.950 0.016 0.000 2.186 530 F HA -0.121 4.407 4.527 0.002 0.000 0.299 530 F C 2.086 177.885 175.800 -0.001 0.000 1.090 530 F CA 1.170 59.190 58.000 0.033 0.000 1.307 530 F CB -0.534 38.531 39.000 0.108 0.000 1.019 530 F HN 0.145 nan 8.300 nan 0.000 0.489 531 Y N 1.325 121.693 120.300 0.112 0.000 2.089 531 Y HA -0.270 4.282 4.550 0.003 0.000 0.282 531 Y C 2.291 178.126 175.900 -0.108 0.000 1.139 531 Y CA 2.159 60.277 58.100 0.029 0.000 1.123 531 Y CB -0.927 37.550 38.460 0.028 0.000 0.980 531 Y HN 0.023 nan 8.280 nan 0.000 0.493 532 D N 0.386 120.688 120.400 -0.164 0.000 2.126 532 D HA -0.214 4.427 4.640 0.002 0.000 0.190 532 D C 2.050 178.098 176.300 -0.421 0.000 1.001 532 D CA 1.763 55.603 54.000 -0.267 0.000 0.841 532 D CB -0.226 40.511 40.800 -0.105 0.000 0.949 532 D HN 0.315 nan 8.370 nan 0.000 0.446 533 K N 0.131 120.197 120.400 -0.557 0.000 2.097 533 K HA -0.030 4.292 4.320 0.002 0.000 0.205 533 K C 2.233 178.213 176.600 -1.032 0.000 1.050 533 K CA 0.772 56.488 56.287 -0.952 0.000 0.938 533 K CB -0.707 30.861 32.500 -1.553 0.000 0.718 533 K HN 0.171 nan 8.250 nan 0.000 0.442 534 T N 1.807 115.882 114.554 -0.798 0.000 2.684 534 T HA -0.117 4.234 4.350 0.002 0.000 0.267 534 T C 1.878 176.419 174.700 -0.265 0.000 1.036 534 T CA 1.274 63.166 62.100 -0.347 0.000 1.148 534 T CB -0.024 68.724 68.868 -0.199 0.000 0.863 534 T HN 0.066 nan 8.240 nan 0.000 0.436 535 M N 0.975 120.333 119.600 -0.404 0.000 2.254 535 M HA 0.049 4.530 4.480 0.002 0.000 0.265 535 M C 2.266 178.447 176.300 -0.199 0.000 1.066 535 M CA 1.086 56.193 55.300 -0.322 0.000 1.123 535 M CB -1.080 31.232 32.600 -0.479 0.000 1.388 535 M HN 0.386 nan 8.290 nan 0.000 0.425 536 E N 0.401 120.477 120.200 -0.206 0.000 2.077 536 E HA -0.140 4.212 4.350 0.002 0.000 0.193 536 E C 1.971 178.577 176.600 0.011 0.000 0.989 536 E CA 1.336 57.671 56.400 -0.108 0.000 0.800 536 E CB 0.161 29.796 29.700 -0.109 0.000 0.746 536 E HN 0.402 nan 8.360 nan 0.000 0.452 537 A N 1.236 124.107 122.820 0.085 0.000 1.873 537 A HA -0.133 4.188 4.320 0.002 0.000 0.215 537 A C 2.201 179.840 177.584 0.091 0.000 1.186 537 A CA 1.103 53.296 52.037 0.261 0.000 0.616 537 A CB -0.616 18.548 19.000 0.273 0.000 0.823 537 A HN 0.349 nan 8.150 nan 0.000 0.442 538 I N 0.021 120.597 120.570 0.009 0.000 2.361 538 I HA -0.249 3.922 4.170 0.002 0.000 0.251 538 I C 2.322 178.423 176.117 -0.028 0.000 1.133 538 I CA 1.175 62.460 61.300 -0.026 0.000 1.413 538 I CB -0.269 37.708 38.000 -0.039 0.000 1.073 538 I HN 0.469 nan 8.210 nan 0.000 0.424 539 N N 1.097 119.778 118.700 -0.033 0.000 2.453 539 N HA -0.106 4.635 4.740 0.002 0.000 0.183 539 N C 1.046 176.538 175.510 -0.029 0.000 1.041 539 N CA 0.643 53.670 53.050 -0.038 0.000 0.900 539 N CB 0.216 38.669 38.487 -0.057 0.000 0.961 539 N HN 0.382 nan 8.380 nan 0.000 0.443 540 R N -0.464 120.031 120.500 -0.009 0.000 2.552 540 R HA 0.176 4.518 4.340 0.002 0.000 0.314 540 R C 0.749 177.055 176.300 0.009 0.000 1.041 540 R CA 0.313 56.411 56.100 -0.003 0.000 1.076 540 R CB 0.503 30.798 30.300 -0.009 0.000 1.290 540 R HN 0.080 nan 8.270 nan 0.000 0.563 541 G N 1.106 109.895 108.800 -0.018 0.000 2.143 541 G HA2 -0.263 3.699 3.960 0.002 0.000 0.248 541 G HA3 -0.263 3.699 3.960 0.002 0.000 0.248 541 G C 0.210 175.020 174.900 -0.151 0.000 0.991 541 G CA 0.013 45.084 45.100 -0.048 0.000 0.689 541 G HN 0.177 nan 8.290 nan 0.000 0.522 542 V N 2.969 122.776 119.914 -0.179 0.000 2.470 542 V HA 0.320 4.441 4.120 0.002 0.000 0.276 542 V C -0.913 175.000 176.094 -0.301 0.000 1.040 542 V CA -1.078 60.980 62.300 -0.404 0.000 1.008 542 V CB 1.008 32.688 31.823 -0.238 0.000 0.990 542 V HN 0.278 nan 8.190 nan 0.000 0.477 543 P HA 0.002 nan 4.420 nan 0.000 0.266 543 P C 0.709 177.939 177.300 -0.116 0.000 1.195 543 P CA -0.212 62.785 63.100 -0.171 0.000 0.768 543 P CB 1.032 32.658 31.700 -0.123 0.000 0.838 544 L N 3.282 124.471 121.223 -0.058 0.000 2.131 544 L HA -0.202 4.139 4.340 0.002 0.000 0.210 544 L C 1.970 178.831 176.870 -0.014 0.000 1.092 544 L CA 2.030 56.856 54.840 -0.023 0.000 0.759 544 L CB -1.001 41.059 42.059 0.002 0.000 0.903 544 L HN 0.217 nan 8.230 nan 0.000 0.435 545 E N -0.317 119.873 120.200 -0.016 0.000 2.160 545 E HA -0.263 4.089 4.350 0.002 0.000 0.195 545 E C 2.100 178.693 176.600 -0.012 0.000 0.991 545 E CA 1.372 57.770 56.400 -0.004 0.000 0.810 545 E CB -0.179 29.522 29.700 0.003 0.000 0.742 545 E HN 0.568 nan 8.360 nan 0.000 0.466 546 E N -0.021 120.159 120.200 -0.035 0.000 2.112 546 E HA -0.027 4.325 4.350 0.002 0.000 0.190 546 E C 1.685 178.227 176.600 -0.096 0.000 0.979 546 E CA 0.640 57.012 56.400 -0.048 0.000 0.814 546 E CB -0.004 29.666 29.700 -0.050 0.000 0.762 546 E HN 0.271 nan 8.360 nan 0.000 0.460 547 I N 0.154 120.665 120.570 -0.098 0.000 2.353 547 I HA -0.132 4.040 4.170 0.002 0.000 0.248 547 I C 2.216 178.363 176.117 0.050 0.000 1.119 547 I CA 0.832 62.069 61.300 -0.105 0.000 1.417 547 I CB -0.216 37.760 38.000 -0.041 0.000 1.078 547 I HN 0.120 nan 8.210 nan 0.000 0.421 548 A N 1.436 124.288 122.820 0.053 0.000 2.125 548 A HA -0.197 4.124 4.320 0.002 0.000 0.219 548 A C 2.054 179.657 177.584 0.032 0.000 1.156 548 A CA 1.752 53.828 52.037 0.065 0.000 0.671 548 A CB -0.475 18.550 19.000 0.042 0.000 0.794 548 A HN 0.604 nan 8.150 nan 0.000 0.459 549 K N -1.418 118.986 120.400 0.007 0.000 2.469 549 K HA 0.348 4.670 4.320 0.002 0.000 0.204 549 K C -0.343 176.243 176.600 -0.024 0.000 1.047 549 K CA -0.614 55.668 56.287 -0.008 0.000 1.072 549 K CB -0.084 32.410 32.500 -0.009 0.000 0.863 549 K HN 0.116 nan 8.250 nan 0.000 0.530 550 L N 3.322 124.526 121.223 -0.033 0.000 2.578 550 L HA 0.063 4.404 4.340 0.002 0.000 0.279 550 L C -1.700 175.160 176.870 -0.016 0.000 1.227 550 L CA -1.420 53.383 54.840 -0.062 0.000 0.900 550 L CB 0.981 42.983 42.059 -0.095 0.000 1.144 550 L HN 0.043 nan 8.230 nan 0.000 0.496 551 P HA -0.122 nan 4.420 nan 0.000 0.220 551 P C 1.738 179.040 177.300 0.004 0.000 1.148 551 P CA 0.608 63.702 63.100 -0.010 0.000 0.803 551 P CB 0.237 31.930 31.700 -0.012 0.000 0.782 552 V N 0.113 120.044 119.914 0.028 0.000 2.490 552 V HA -0.261 3.860 4.120 0.002 0.000 0.250 552 V C 2.346 178.439 176.094 -0.002 0.000 1.061 552 V CA 1.703 64.032 62.300 0.049 0.000 1.064 552 V CB -0.731 31.166 31.823 0.123 0.000 0.670 552 V HN 0.037 nan 8.190 nan 0.000 0.461 553 R N 0.188 120.662 120.500 -0.044 0.000 2.133 553 R HA -0.270 4.071 4.340 0.002 0.000 0.247 553 R C 2.167 178.403 176.300 -0.106 0.000 1.151 553 R CA 2.126 58.122 56.100 -0.173 0.000 0.971 553 R CB -0.332 29.872 30.300 -0.159 0.000 0.866 553 R HN 0.868 nan 8.270 nan 0.000 0.447 554 E N 0.587 120.758 120.200 -0.049 0.000 2.152 554 E HA -0.151 4.200 4.350 0.002 0.000 0.192 554 E C 1.407 178.001 176.600 -0.010 0.000 0.983 554 E CA 1.329 57.714 56.400 -0.025 0.000 0.818 554 E CB -0.145 29.549 29.700 -0.011 0.000 0.758 554 E HN 0.384 nan 8.360 nan 0.000 0.467 555 E N 0.574 120.770 120.200 -0.007 0.000 2.072 555 E HA -0.060 4.291 4.350 0.002 0.000 0.190 555 E C 2.166 178.765 176.600 -0.001 0.000 0.982 555 E CA 1.163 57.569 56.400 0.009 0.000 0.803 555 E CB -0.184 29.527 29.700 0.018 0.000 0.755 555 E HN 0.351 nan 8.360 nan 0.000 0.453 556 I N 1.111 121.661 120.570 -0.033 0.000 2.264 556 I HA -0.203 3.969 4.170 0.002 0.000 0.248 556 I C 2.500 178.583 176.117 -0.056 0.000 1.111 556 I CA 1.214 62.480 61.300 -0.057 0.000 1.382 556 I CB -0.480 37.439 38.000 -0.135 0.000 1.060 556 I HN 0.168 nan 8.210 nan 0.000 0.418 557 G N 0.495 109.264 108.800 -0.052 0.000 2.443 557 G HA2 -0.182 3.779 3.960 0.002 0.000 0.219 557 G HA3 -0.182 3.779 3.960 0.002 0.000 0.219 557 G C 1.769 176.687 174.900 0.029 0.000 1.131 557 G CA 0.277 45.363 45.100 -0.024 0.000 0.775 557 G HN 0.355 nan 8.290 nan 0.000 0.547 558 R N -0.144 120.392 120.500 0.061 0.000 2.312 558 R HA 0.218 4.559 4.340 0.002 0.000 0.205 558 R C 2.514 178.869 176.300 0.092 0.000 0.904 558 R CA 0.390 56.595 56.100 0.176 0.000 1.052 558 R CB -0.179 30.224 30.300 0.172 0.000 1.014 558 R HN 0.568 nan 8.270 nan 0.000 0.503 559 M N 1.131 120.725 119.600 -0.009 0.000 2.279 559 M HA -0.148 4.333 4.480 0.002 0.000 0.264 559 M C 1.799 178.023 176.300 -0.127 0.000 1.062 559 M CA 1.802 57.080 55.300 -0.036 0.000 1.099 559 M CB -0.546 32.040 32.600 -0.023 0.000 1.394 559 M HN -0.096 nan 8.290 nan 0.000 0.426 560 K N 0.416 120.643 120.400 -0.288 0.000 2.281 560 K HA -0.125 4.197 4.320 0.002 0.000 0.203 560 K C 0.864 177.142 176.600 -0.537 0.000 1.046 560 K CA 1.583 57.583 56.287 -0.479 0.000 0.938 560 K CB -0.671 31.425 32.500 -0.673 0.000 0.737 560 K HN 0.419 nan 8.250 nan 0.000 0.458 561 F N 1.295 121.223 119.950 -0.037 0.000 2.776 561 F HA 0.218 4.746 4.527 0.002 0.000 0.300 561 F C 0.585 176.373 175.800 -0.019 0.000 1.116 561 F CA -0.438 57.547 58.000 -0.026 0.000 1.375 561 F CB -0.039 38.950 39.000 -0.018 0.000 1.109 561 F HN 0.046 nan 8.300 nan 0.000 0.585 562 E N 1.669 121.918 120.200 0.082 0.000 2.259 562 E HA 0.113 4.464 4.350 0.002 0.000 0.281 562 E C 1.354 177.970 176.600 0.026 0.000 1.037 562 E CA -0.213 56.221 56.400 0.057 0.000 0.854 562 E CB 0.625 30.348 29.700 0.037 0.000 1.051 562 E HN 0.391 nan 8.360 nan 0.000 0.409 563 R N 2.891 123.412 120.500 0.034 0.000 2.173 563 R HA 0.079 4.420 4.340 0.002 0.000 0.208 563 R C 0.004 176.316 176.300 0.019 0.000 1.035 563 R CA 0.192 56.306 56.100 0.023 0.000 1.004 563 R CB 0.013 30.332 30.300 0.032 0.000 0.917 563 R HN 0.342 nan 8.270 nan 0.000 0.462 564 D N 1.774 122.187 120.400 0.022 0.000 2.359 564 D HA 0.047 4.689 4.640 0.002 0.000 0.250 564 D C 1.144 177.455 176.300 0.019 0.000 1.264 564 D CA -0.163 53.849 54.000 0.021 0.000 0.911 564 D CB 1.653 42.466 40.800 0.022 0.000 1.056 564 D HN -0.087 nan 8.370 nan 0.000 0.499 565 V N 3.514 123.439 119.914 0.018 0.000 2.490 565 V HA -0.257 3.865 4.120 0.002 0.000 0.250 565 V C 2.515 178.623 176.094 0.023 0.000 1.061 565 V CA 2.047 64.358 62.300 0.019 0.000 1.064 565 V CB -0.715 31.120 31.823 0.021 0.000 0.670 565 V HN 0.692 nan 8.190 nan 0.000 0.461 566 S N 0.161 115.874 115.700 0.022 0.000 2.399 566 S HA -0.227 4.244 4.470 0.002 0.000 0.231 566 S C 1.905 176.520 174.600 0.024 0.000 1.022 566 S CA 1.337 59.550 58.200 0.023 0.000 0.983 566 S CB -0.397 62.815 63.200 0.020 0.000 0.803 566 S HN 0.654 nan 8.310 nan 0.000 0.480 567 K N 0.796 121.210 120.400 0.024 0.000 2.097 567 K HA 0.131 4.453 4.320 0.002 0.000 0.205 567 K C 2.054 178.671 176.600 0.028 0.000 1.050 567 K CA 1.388 57.690 56.287 0.026 0.000 0.938 567 K CB -0.376 32.139 32.500 0.025 0.000 0.718 567 K HN 0.465 nan 8.250 nan 0.000 0.442 568 I N 0.634 121.219 120.570 0.026 0.000 2.202 568 I HA -0.221 3.950 4.170 0.002 0.000 0.242 568 I C 2.630 178.768 176.117 0.034 0.000 1.091 568 I CA 0.944 62.260 61.300 0.026 0.000 1.368 568 I CB -0.237 37.775 38.000 0.019 0.000 1.058 568 I HN 0.105 nan 8.210 nan 0.000 0.410 569 R N 1.030 121.550 120.500 0.034 0.000 2.159 569 R HA -0.186 4.156 4.340 0.002 0.000 0.237 569 R C 2.434 178.758 176.300 0.039 0.000 1.131 569 R CA 1.787 57.909 56.100 0.037 0.000 0.982 569 R CB -0.130 30.190 30.300 0.033 0.000 0.868 569 R HN 0.476 nan 8.270 nan 0.000 0.453 570 S N -0.193 115.529 115.700 0.037 0.000 2.489 570 S HA -0.019 4.452 4.470 0.002 0.000 0.228 570 S C 1.912 176.541 174.600 0.048 0.000 0.995 570 S CA 0.351 58.574 58.200 0.038 0.000 0.934 570 S CB -0.179 63.041 63.200 0.033 0.000 0.771 570 S HN 0.345 nan 8.310 nan 0.000 0.522 571 L N 0.680 121.934 121.223 0.052 0.000 2.261 571 L HA -0.041 4.301 4.340 0.002 0.000 0.216 571 L C 2.313 179.237 176.870 0.089 0.000 1.114 571 L CA 0.914 55.795 54.840 0.068 0.000 0.777 571 L CB -0.698 41.399 42.059 0.064 0.000 0.910 571 L HN 0.361 nan 8.230 nan 0.000 0.440 572 I N -0.217 120.398 120.570 0.076 0.000 2.142 572 I HA -0.290 3.881 4.170 0.002 0.000 0.240 572 I C 2.149 178.312 176.117 0.076 0.000 1.078 572 I CA 1.342 62.688 61.300 0.078 0.000 1.343 572 I CB -0.347 37.687 38.000 0.056 0.000 1.046 572 I HN 0.253 nan 8.210 nan 0.000 0.405 573 D N 0.765 121.203 120.400 0.062 0.000 2.117 573 D HA -0.210 4.432 4.640 0.002 0.000 0.197 573 D C 2.063 178.406 176.300 0.071 0.000 0.987 573 D CA 1.231 55.267 54.000 0.059 0.000 0.829 573 D CB -0.216 40.612 40.800 0.046 0.000 0.961 573 D HN 0.255 nan 8.370 nan 0.000 0.460 574 K N 0.232 120.676 120.400 0.074 0.000 2.057 574 K HA -0.102 4.220 4.320 0.002 0.000 0.207 574 K C 1.968 178.633 176.600 0.109 0.000 1.049 574 K CA 1.343 57.676 56.287 0.076 0.000 0.931 574 K CB 0.017 32.557 32.500 0.066 0.000 0.714 574 K HN -0.035 nan 8.250 nan 0.000 0.440 575 T N 1.283 115.930 114.554 0.155 0.000 2.708 575 T HA -0.110 4.242 4.350 0.002 0.000 0.266 575 T C 1.501 176.355 174.700 0.255 0.000 1.037 575 T CA 1.541 63.794 62.100 0.255 0.000 1.146 575 T CB -0.389 68.664 68.868 0.308 0.000 0.865 575 T HN 0.292 nan 8.240 nan 0.000 0.435 576 N N 1.432 120.222 118.700 0.151 0.000 2.061 576 N HA -0.125 4.616 4.740 0.002 0.000 0.193 576 N C 2.011 177.597 175.510 0.127 0.000 1.030 576 N CA 1.486 54.606 53.050 0.117 0.000 0.856 576 N CB -0.371 38.160 38.487 0.074 0.000 1.023 576 N HN 0.695 nan 8.380 nan 0.000 0.424 577 E N 0.894 121.152 120.200 0.097 0.000 2.046 577 E HA -0.167 4.185 4.350 0.002 0.000 0.190 577 E C 1.705 178.330 176.600 0.042 0.000 0.982 577 E CA 0.816 57.259 56.400 0.071 0.000 0.800 577 E CB -0.591 29.141 29.700 0.053 0.000 0.756 577 E HN 0.423 nan 8.360 nan 0.000 0.449 578 Q N 0.073 119.890 119.800 0.029 0.000 2.112 578 Q HA -0.168 4.173 4.340 0.002 0.000 0.206 578 Q C 2.049 177.949 176.000 -0.168 0.000 0.987 578 Q CA 1.763 57.533 55.803 -0.056 0.000 0.858 578 Q CB -0.308 28.392 28.738 -0.063 0.000 0.905 578 Q HN 0.278 nan 8.270 nan 0.000 0.420 579 F N 1.049 120.857 119.950 -0.236 0.000 2.146 579 F HA -0.170 4.358 4.527 0.002 0.000 0.298 579 F C 2.445 177.825 175.800 -0.699 0.000 1.096 579 F CA 0.955 58.636 58.000 -0.531 0.000 1.275 579 F CB 0.030 38.671 39.000 -0.599 0.000 1.008 579 F HN 0.023 nan 8.300 nan 0.000 0.480 580 E N 0.591 120.732 120.200 -0.097 0.000 2.097 580 E HA -0.240 4.111 4.350 0.002 0.000 0.196 580 E C 1.879 178.514 176.600 0.059 0.000 1.000 580 E CA 1.431 57.898 56.400 0.113 0.000 0.804 580 E CB -0.532 29.273 29.700 0.174 0.000 0.740 580 E HN 0.548 nan 8.360 nan 0.000 0.454 581 E N -0.143 120.050 120.200 -0.011 0.000 2.510 581 E HA -0.149 4.203 4.350 0.002 0.000 0.202 581 E C 1.527 178.117 176.600 -0.017 0.000 1.072 581 E CA 0.208 56.602 56.400 -0.010 0.000 0.883 581 E CB 0.095 29.777 29.700 -0.031 0.000 0.818 581 E HN 0.049 nan 8.360 nan 0.000 0.548 582 L N -1.546 119.636 121.223 -0.069 0.000 2.547 582 L HA 0.143 4.484 4.340 0.002 0.000 0.218 582 L C 1.515 178.491 176.870 0.176 0.000 1.048 582 L CA 0.627 55.463 54.840 -0.007 0.000 0.859 582 L CB 0.050 41.967 42.059 -0.236 0.000 1.128 582 L HN 0.069 nan 8.230 nan 0.000 0.483 583 F N 0.500 120.535 119.950 0.140 0.000 2.161 583 F HA -0.241 4.288 4.527 0.002 0.000 0.300 583 F C 2.487 178.354 175.800 0.111 0.000 1.089 583 F CA 1.228 59.302 58.000 0.123 0.000 1.282 583 F CB -0.124 38.928 39.000 0.086 0.000 1.010 583 F HN 0.070 nan 8.300 nan 0.000 0.485 584 K N 1.750 122.306 120.400 0.261 0.000 2.137 584 K HA -0.145 4.177 4.320 0.002 0.000 0.202 584 K C 1.784 178.428 176.600 0.073 0.000 1.052 584 K CA 1.215 57.586 56.287 0.140 0.000 0.961 584 K CB -0.443 32.117 32.500 0.099 0.000 0.741 584 K HN 0.175 nan 8.250 nan 0.000 0.452 585 K N -0.515 119.918 120.400 0.055 0.000 2.442 585 K HA -0.114 4.208 4.320 0.002 0.000 0.198 585 K C 0.600 177.024 176.600 -0.294 0.000 1.042 585 K CA 0.966 57.190 56.287 -0.104 0.000 0.958 585 K CB 0.088 32.520 32.500 -0.114 0.000 0.766 585 K HN 0.197 nan 8.250 nan 0.000 0.474 586 Y N -1.826 118.507 120.300 0.056 0.000 2.432 586 Y HA 0.172 4.723 4.550 0.003 0.000 0.252 586 Y C 1.474 177.408 175.900 0.056 0.000 1.097 586 Y CA 0.279 58.413 58.100 0.056 0.000 1.250 586 Y CB 1.483 39.985 38.460 0.070 0.000 1.245 586 Y HN 0.219 nan 8.280 nan 0.000 0.522 587 G N 1.058 109.959 108.800 0.168 0.000 4.890 587 G HA2 -0.354 3.608 3.960 0.002 0.000 0.221 587 G HA3 -0.354 3.608 3.960 0.002 0.000 0.221 587 G C 0.989 175.935 174.900 0.076 0.000 1.472 587 G CA 0.090 45.247 45.100 0.094 0.000 0.962 587 G HN 0.723 nan 8.290 nan 0.000 0.671 588 A N 0.000 122.864 122.820 0.073 0.000 2.254 588 A HA 0.000 4.321 4.320 0.002 0.000 0.244 588 A CA 0.000 52.057 52.037 0.034 0.000 0.836 588 A CB 0.000 19.020 19.000 0.034 0.000 0.831 588 A HN 0.000 nan 8.150 nan 0.000 0.486