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 3nlf_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPXXXXXXXX DATA SEQUENCE XXXXPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RNLCDPHRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 67 G C 0.000 174.817 174.900 -0.139 0.000 0.946 67 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 68 P HA 0.222 nan 4.420 nan 0.000 0.266 68 P C 0.141 177.384 177.300 -0.095 0.000 1.193 68 P CA 0.016 62.958 63.100 -0.264 0.000 0.770 68 P CB 0.558 31.937 31.700 -0.535 0.000 0.836 69 K N 1.944 122.240 120.400 -0.172 0.000 3.277 69 K HA 0.261 4.586 4.320 0.009 0.000 0.280 69 K C -0.505 175.683 176.600 -0.688 0.000 1.182 69 K CA 0.146 56.204 56.287 -0.381 0.000 1.219 69 K CB -0.606 31.621 32.500 -0.455 0.000 1.373 69 K HN 0.344 nan 8.250 nan 0.000 0.392 70 F N -0.237 119.736 119.950 0.038 0.000 2.631 70 F HA 0.291 4.823 4.527 0.009 0.000 0.308 70 F C -2.338 173.565 175.800 0.172 0.000 1.097 70 F CA -2.985 55.060 58.000 0.076 0.000 0.952 70 F CB 1.391 40.436 39.000 0.075 0.000 1.307 70 F HN -0.102 nan 8.300 nan 0.000 0.450 71 P HA 0.041 nan 4.420 nan 0.000 0.262 71 P C -0.885 176.524 177.300 0.181 0.000 1.182 71 P CA -0.101 63.117 63.100 0.198 0.000 0.761 71 P CB 0.502 32.286 31.700 0.140 0.000 0.795 72 R N 2.849 123.380 120.500 0.052 0.000 2.297 72 R HA 0.444 4.789 4.340 0.009 0.000 0.308 72 R C -1.370 174.819 176.300 -0.185 0.000 1.029 72 R CA -0.561 55.358 56.100 -0.303 0.000 0.929 72 R CB 0.589 30.715 30.300 -0.291 0.000 1.046 72 R HN 0.231 nan 8.270 nan 0.000 0.461 73 V N 5.141 124.911 119.914 -0.241 0.000 2.444 73 V HA 0.330 4.455 4.120 0.009 0.000 0.294 73 V C -0.418 175.595 176.094 -0.134 0.000 1.022 73 V CA -0.767 61.473 62.300 -0.100 0.000 0.850 73 V CB 1.494 33.295 31.823 -0.037 0.000 0.992 73 V HN 0.746 nan 8.190 nan 0.000 0.426 74 K N 3.922 124.266 120.400 -0.095 0.000 2.207 74 K HA 0.432 4.758 4.320 0.009 0.000 0.255 74 K C -0.452 176.081 176.600 -0.112 0.000 0.941 74 K CA -0.663 55.495 56.287 -0.215 0.000 0.825 74 K CB 1.355 33.578 32.500 -0.461 0.000 1.119 74 K HN 0.704 nan 8.250 nan 0.000 0.430 75 N N 3.966 122.585 118.700 -0.135 0.000 2.425 75 N HA 0.093 4.839 4.740 0.009 0.000 0.268 75 N C -0.341 175.131 175.510 -0.064 0.000 0.991 75 N CA -0.291 52.770 53.050 0.019 0.000 0.931 75 N CB 0.538 39.058 38.487 0.055 0.000 1.130 75 N HN 0.685 nan 8.380 nan 0.000 0.493 76 W N 2.088 123.467 121.300 0.132 0.000 2.863 76 W HA 0.165 4.830 4.660 0.009 0.000 0.258 76 W C 2.088 178.650 176.519 0.073 0.000 1.298 76 W CA -0.160 57.252 57.345 0.111 0.000 1.451 76 W CB 0.331 29.882 29.460 0.151 0.000 1.107 76 W HN 0.666 nan 8.180 nan 0.000 0.641 77 E N 0.527 120.865 120.200 0.230 0.000 2.072 77 E HA -0.142 4.214 4.350 0.009 0.000 0.190 77 E C 1.760 178.385 176.600 0.042 0.000 0.982 77 E CA 1.154 57.584 56.400 0.049 0.000 0.803 77 E CB -0.194 29.491 29.700 -0.024 0.000 0.755 77 E HN 0.259 nan 8.360 nan 0.000 0.453 78 L N -1.281 119.965 121.223 0.039 0.000 2.470 78 L HA 0.285 4.630 4.340 0.009 0.000 0.219 78 L C 1.505 178.356 176.870 -0.031 0.000 1.071 78 L CA 0.476 55.320 54.840 0.006 0.000 0.850 78 L CB 0.540 42.607 42.059 0.014 0.000 1.040 78 L HN 0.439 nan 8.230 nan 0.000 0.475 79 G N 0.730 109.483 108.800 -0.078 0.000 2.141 79 G HA2 -0.270 3.696 3.960 0.009 0.000 0.242 79 G HA3 -0.270 3.696 3.960 0.009 0.000 0.242 79 G C 0.284 175.087 174.900 -0.161 0.000 0.982 79 G CA 0.347 45.356 45.100 -0.153 0.000 0.662 79 G HN 0.431 nan 8.290 nan 0.000 0.527 80 S N -0.132 115.491 115.700 -0.129 0.000 2.617 80 S HA 0.854 5.329 4.470 0.009 0.000 0.283 80 S C -0.071 174.442 174.600 -0.145 0.000 1.189 80 S CA -0.927 57.208 58.200 -0.108 0.000 1.036 80 S CB 2.337 65.501 63.200 -0.060 0.000 1.014 80 S HN 0.456 nan 8.310 nan 0.000 0.522 81 I N 2.258 122.747 120.570 -0.134 0.000 2.545 81 I HA 0.560 4.735 4.170 0.009 0.000 0.292 81 I C 0.278 176.298 176.117 -0.163 0.000 1.040 81 I CA -0.237 60.949 61.300 -0.191 0.000 1.068 81 I CB 1.650 39.528 38.000 -0.204 0.000 1.251 81 I HN 1.059 nan 8.210 nan 0.000 0.424 82 T N 2.065 116.483 114.554 -0.226 0.000 2.883 82 T HA 0.717 5.072 4.350 0.009 0.000 0.296 82 T C -1.267 173.239 174.700 -0.322 0.000 1.117 82 T CA -0.680 61.328 62.100 -0.153 0.000 1.006 82 T CB 1.950 70.780 68.868 -0.062 0.000 1.191 82 T HN 0.251 nan 8.240 nan 0.000 0.508 83 Y N 0.225 120.519 120.300 -0.011 0.000 2.393 83 Y HA 0.493 5.048 4.550 0.008 0.000 0.341 83 Y C 0.020 175.895 175.900 -0.041 0.000 0.988 83 Y CA -0.979 57.126 58.100 0.009 0.000 1.078 83 Y CB 1.708 40.188 38.460 0.032 0.000 1.203 83 Y HN 0.712 nan 8.280 nan 0.000 0.453 84 D N 1.886 122.361 120.400 0.125 0.000 2.347 84 D HA 0.096 4.741 4.640 0.009 0.000 0.235 84 D C 0.624 176.878 176.300 -0.077 0.000 1.149 84 D CA 0.052 54.074 54.000 0.037 0.000 0.850 84 D CB 1.312 42.170 40.800 0.096 0.000 1.061 84 D HN 0.799 nan 8.370 nan 0.000 0.487 85 T N 1.177 115.562 114.554 -0.282 0.000 3.014 85 T HA -0.047 4.308 4.350 0.009 0.000 0.250 85 T C 1.870 176.406 174.700 -0.273 0.000 1.060 85 T CA -0.230 61.513 62.100 -0.595 0.000 1.040 85 T CB 0.104 68.481 68.868 -0.818 0.000 0.971 85 T HN 0.263 nan 8.240 nan 0.000 0.497 86 L N 2.544 123.668 121.223 -0.165 0.000 2.131 86 L HA 0.009 4.355 4.340 0.009 0.000 0.210 86 L C 2.655 179.394 176.870 -0.217 0.000 1.092 86 L CA 1.362 56.143 54.840 -0.098 0.000 0.759 86 L CB -0.960 41.119 42.059 0.034 0.000 0.903 86 L HN 0.654 nan 8.230 nan 0.000 0.435 87 C N -1.341 117.651 119.300 -0.515 0.000 2.409 87 C HA -0.026 4.439 4.460 0.009 0.000 0.284 87 C C 2.809 177.577 174.990 -0.369 0.000 1.354 87 C CA 0.210 58.630 59.018 -0.997 0.000 1.787 87 C CB -2.276 24.830 27.740 -1.056 0.000 1.900 87 C HN 0.596 nan 8.230 nan 0.000 0.520 88 A N 0.057 122.799 122.820 -0.129 0.000 2.070 88 A HA -0.125 4.200 4.320 0.009 0.000 0.220 88 A C 2.231 179.805 177.584 -0.016 0.000 1.159 88 A CA 1.630 53.666 52.037 -0.001 0.000 0.656 88 A CB -0.445 18.637 19.000 0.137 0.000 0.800 88 A HN 0.690 nan 8.150 nan 0.000 0.453 89 Q N -0.034 119.743 119.800 -0.037 0.000 2.432 89 Q HA 0.083 4.429 4.340 0.009 0.000 0.205 89 Q C 0.827 176.845 176.000 0.030 0.000 0.945 89 Q CA 0.322 56.130 55.803 0.008 0.000 0.924 89 Q CB -0.433 28.319 28.738 0.023 0.000 1.016 89 Q HN 0.504 nan 8.270 nan 0.000 0.503 90 S N 1.187 116.894 115.700 0.012 0.000 2.537 90 S HA 0.011 4.486 4.470 0.009 0.000 0.286 90 S C 0.787 175.416 174.600 0.049 0.000 1.299 90 S CA 0.062 58.301 58.200 0.065 0.000 1.067 90 S CB 0.378 63.628 63.200 0.083 0.000 0.864 90 S HN 0.126 nan 8.310 nan 0.000 0.494 91 Q N 2.215 122.050 119.800 0.058 0.000 2.171 91 Q HA 0.236 4.581 4.340 0.009 0.000 0.218 91 Q C -0.436 175.590 176.000 0.043 0.000 0.822 91 Q CA -0.037 55.793 55.803 0.045 0.000 0.987 91 Q CB 0.830 29.596 28.738 0.047 0.000 1.144 91 Q HN 0.705 nan 8.270 nan 0.000 0.494 92 Q N 1.127 120.958 119.800 0.051 0.000 2.323 92 Q HA 0.257 4.602 4.340 0.009 0.000 0.271 92 Q C -1.588 174.443 176.000 0.051 0.000 1.048 92 Q CA -0.325 55.504 55.803 0.044 0.000 0.792 92 Q CB 1.373 30.134 28.738 0.038 0.000 1.280 92 Q HN -0.143 nan 8.270 nan 0.000 0.441 93 D N 2.375 122.800 120.400 0.042 0.000 2.350 93 D HA 0.425 5.071 4.640 0.009 0.000 0.249 93 D C 0.230 176.558 176.300 0.046 0.000 1.119 93 D CA 0.247 54.273 54.000 0.044 0.000 0.886 93 D CB 1.347 42.167 40.800 0.033 0.000 1.195 93 D HN 0.676 nan 8.370 nan 0.000 0.437 94 G N 1.198 110.030 108.800 0.054 0.000 2.531 94 G HA2 0.349 4.314 3.960 0.009 0.000 0.281 94 G HA3 0.349 4.314 3.960 0.009 0.000 0.281 94 G C -1.466 173.460 174.900 0.043 0.000 1.382 94 G CA -0.643 44.488 45.100 0.050 0.000 1.045 94 G HN 0.353 nan 8.290 nan 0.000 0.533 95 P HA 0.193 nan 4.420 nan 0.000 0.255 95 P C 0.132 177.453 177.300 0.035 0.000 1.248 95 P CA -0.140 62.982 63.100 0.037 0.000 0.807 95 P CB 0.074 31.797 31.700 0.038 0.000 1.150 96 C N 0.739 120.063 119.300 0.040 0.000 2.459 96 C HA 0.625 5.090 4.460 0.009 0.000 0.374 96 C C 1.065 176.073 174.990 0.030 0.000 1.241 96 C CA 0.074 59.113 59.018 0.036 0.000 2.352 96 C CB 0.990 28.756 27.740 0.042 0.000 2.490 96 C HN 0.379 nan 8.230 nan 0.000 0.583 97 T N -1.117 113.451 114.554 0.024 0.000 2.838 97 T HA 0.455 4.810 4.350 0.009 0.000 0.292 97 T C -2.304 172.405 174.700 0.016 0.000 1.113 97 T CA -1.168 60.943 62.100 0.019 0.000 1.008 97 T CB 1.152 70.029 68.868 0.015 0.000 1.259 97 T HN 0.284 nan 8.240 nan 0.000 0.520 98 P HA 0.009 nan 4.420 nan 0.000 0.217 98 P C 1.520 178.825 177.300 0.008 0.000 1.148 98 P CA 0.896 64.002 63.100 0.010 0.000 0.828 98 P CB 0.135 31.839 31.700 0.007 0.000 0.783 99 R N -0.834 119.671 120.500 0.008 0.000 2.075 99 R HA 0.029 4.374 4.340 0.009 0.000 0.226 99 R C 0.895 177.199 176.300 0.007 0.000 1.114 99 R CA 0.834 56.938 56.100 0.006 0.000 0.972 99 R CB 0.063 30.367 30.300 0.006 0.000 0.869 99 R HN 0.209 nan 8.270 nan 0.000 0.437 100 R N 0.018 120.524 120.500 0.010 0.000 2.566 100 R HA 0.149 4.495 4.340 0.009 0.000 0.271 100 R C -1.486 174.823 176.300 0.015 0.000 1.071 100 R CA -0.631 55.476 56.100 0.011 0.000 0.915 100 R CB 0.383 30.689 30.300 0.010 0.000 1.228 100 R HN 0.031 nan 8.270 nan 0.000 0.449 101 C N 4.194 123.503 119.300 0.015 0.000 2.415 101 C HA 0.544 5.009 4.460 0.009 0.000 0.369 101 C C 0.216 175.223 174.990 0.028 0.000 1.279 101 C CA -0.511 58.520 59.018 0.021 0.000 1.886 101 C CB -0.491 27.258 27.740 0.015 0.000 2.468 101 C HN 0.714 nan 8.230 nan 0.000 0.553 102 L N 6.090 127.335 121.223 0.038 0.000 3.202 102 L HA 0.364 4.709 4.340 0.009 0.000 0.278 102 L C 1.833 178.740 176.870 0.062 0.000 1.268 102 L CA 0.656 55.523 54.840 0.044 0.000 1.034 102 L CB 0.030 42.112 42.059 0.038 0.000 1.407 102 L HN 1.034 nan 8.230 nan 0.000 0.581 103 G N -0.823 108.019 108.800 0.070 0.000 2.534 103 G HA2 -0.191 3.774 3.960 0.009 0.000 0.217 103 G HA3 -0.191 3.774 3.960 0.009 0.000 0.217 103 G C 1.393 176.378 174.900 0.141 0.000 1.128 103 G CA 1.001 46.159 45.100 0.096 0.000 0.784 103 G HN 0.499 nan 8.290 nan 0.000 0.542 104 S N -0.177 115.600 115.700 0.129 0.000 2.593 104 S HA 0.315 4.791 4.470 0.009 0.000 0.217 104 S C 0.823 175.525 174.600 0.171 0.000 0.966 104 S CA -0.512 57.787 58.200 0.166 0.000 0.914 104 S CB -0.182 63.085 63.200 0.113 0.000 0.776 104 S HN 0.128 nan 8.310 nan 0.000 0.523 105 L N 2.137 123.441 121.223 0.136 0.000 2.360 105 L HA 0.245 4.590 4.340 0.009 0.000 0.276 105 L C 1.433 178.396 176.870 0.155 0.000 1.121 105 L CA -0.520 54.389 54.840 0.115 0.000 0.845 105 L CB 1.103 43.204 42.059 0.071 0.000 1.143 105 L HN 0.050 nan 8.230 nan 0.000 0.452 106 V N 4.366 124.380 119.914 0.168 0.000 2.307 106 V HA -0.140 3.986 4.120 0.009 0.000 0.245 106 V C 0.951 177.065 176.094 0.034 0.000 1.045 106 V CA 1.240 63.667 62.300 0.211 0.000 1.024 106 V CB -0.223 31.729 31.823 0.215 0.000 0.651 106 V HN 0.501 nan 8.190 nan 0.000 0.449 107 L N 1.268 122.483 121.223 -0.014 0.000 2.325 107 L HA 0.473 4.818 4.340 0.009 0.000 0.278 107 L C -2.008 174.869 176.870 0.013 0.000 1.023 107 L CA -1.472 53.334 54.840 -0.057 0.000 0.811 107 L CB 1.498 43.490 42.059 -0.112 0.000 1.249 107 L HN 0.216 nan 8.230 nan 0.000 0.431 122 A N -0.206 122.619 122.820 0.009 0.000 1.930 122 A HA -0.118 4.207 4.320 0.009 0.000 0.217 122 A C 1.722 179.311 177.584 0.008 0.000 1.175 122 A CA 2.232 54.275 52.037 0.010 0.000 0.627 122 A CB -0.594 18.410 19.000 0.008 0.000 0.815 122 A HN 0.691 nan 8.150 nan 0.000 0.443 123 E N -0.648 119.556 120.200 0.006 0.000 2.051 123 E HA -0.227 4.128 4.350 0.009 0.000 0.192 123 E C 2.208 178.814 176.600 0.009 0.000 0.991 123 E CA 1.602 58.005 56.400 0.004 0.000 0.799 123 E CB -0.215 29.487 29.700 0.004 0.000 0.748 123 E HN 0.658 nan 8.360 nan 0.000 0.449 124 Q N 0.655 120.462 119.800 0.012 0.000 2.020 124 Q HA -0.128 4.217 4.340 0.009 0.000 0.202 124 Q C 2.092 178.107 176.000 0.025 0.000 0.982 124 Q CA 1.390 57.203 55.803 0.017 0.000 0.838 124 Q CB -0.386 28.360 28.738 0.014 0.000 0.899 124 Q HN 0.396 nan 8.270 nan 0.000 0.423 125 L N -0.629 120.611 121.223 0.028 0.000 2.012 125 L HA -0.188 4.158 4.340 0.009 0.000 0.210 125 L C 2.081 178.975 176.870 0.041 0.000 1.073 125 L CA 1.158 56.028 54.840 0.049 0.000 0.748 125 L CB -0.315 41.778 42.059 0.057 0.000 0.891 125 L HN 0.368 nan 8.230 nan 0.000 0.431 126 L N -0.278 120.951 121.223 0.009 0.000 2.017 126 L HA -0.231 4.114 4.340 0.009 0.000 0.208 126 L C 2.923 179.786 176.870 -0.011 0.000 1.073 126 L CA 2.169 56.992 54.840 -0.027 0.000 0.745 126 L CB -0.585 41.457 42.059 -0.028 0.000 0.894 126 L HN 0.565 nan 8.230 nan 0.000 0.432 127 S N -1.915 113.792 115.700 0.011 0.000 2.402 127 S HA -0.225 4.250 4.470 0.009 0.000 0.229 127 S C 1.884 176.515 174.600 0.053 0.000 1.021 127 S CA 1.043 59.258 58.200 0.025 0.000 0.974 127 S CB -0.518 62.696 63.200 0.023 0.000 0.800 127 S HN 0.594 nan 8.310 nan 0.000 0.484 128 Q N 0.849 120.688 119.800 0.066 0.000 2.119 128 Q HA 0.079 4.424 4.340 0.009 0.000 0.201 128 Q C 2.609 178.706 176.000 0.162 0.000 0.972 128 Q CA 1.254 57.120 55.803 0.104 0.000 0.847 128 Q CB -0.474 28.318 28.738 0.090 0.000 0.903 128 Q HN 0.782 nan 8.270 nan 0.000 0.433 129 A N 1.383 124.276 122.820 0.121 0.000 1.845 129 A HA -0.197 4.128 4.320 0.009 0.000 0.215 129 A C 2.002 179.660 177.584 0.122 0.000 1.195 129 A CA 1.257 53.356 52.037 0.103 0.000 0.616 129 A CB -0.477 18.361 19.000 -0.269 0.000 0.832 129 A HN 0.199 nan 8.150 nan 0.000 0.443 130 R N -0.599 119.927 120.500 0.043 0.000 2.103 130 R HA -0.227 4.118 4.340 0.009 0.000 0.242 130 R C 2.043 178.415 176.300 0.120 0.000 1.142 130 R CA 1.939 58.074 56.100 0.058 0.000 0.960 130 R CB -0.541 29.770 30.300 0.019 0.000 0.858 130 R HN 0.770 nan 8.270 nan 0.000 0.439 131 D N -0.208 120.272 120.400 0.135 0.000 2.097 131 D HA -0.202 4.443 4.640 0.009 0.000 0.195 131 D C 1.702 178.125 176.300 0.205 0.000 0.989 131 D CA 1.005 55.094 54.000 0.149 0.000 0.827 131 D CB -0.085 40.796 40.800 0.136 0.000 0.966 131 D HN 0.150 nan 8.370 nan 0.000 0.456 132 F N 0.894 120.933 119.950 0.149 0.000 2.102 132 F HA -0.111 4.420 4.527 0.008 0.000 0.298 132 F C 1.908 177.860 175.800 0.252 0.000 1.105 132 F CA 1.113 59.239 58.000 0.211 0.000 1.239 132 F CB -0.228 38.906 39.000 0.223 0.000 0.991 132 F HN 0.007 nan 8.300 nan 0.000 0.474 133 I N 0.969 121.568 120.570 0.049 0.000 2.226 133 I HA -0.307 3.868 4.170 0.009 0.000 0.245 133 I C 1.968 178.136 176.117 0.085 0.000 1.100 133 I CA 1.221 62.555 61.300 0.056 0.000 1.374 133 I CB -1.695 36.439 38.000 0.224 0.000 1.057 133 I HN 0.234 nan 8.210 nan 0.000 0.413 134 N N 1.060 119.826 118.700 0.111 0.000 2.104 134 N HA -0.200 4.545 4.740 0.009 0.000 0.190 134 N C 1.830 177.280 175.510 -0.099 0.000 1.024 134 N CA 1.132 54.208 53.050 0.042 0.000 0.853 134 N CB -0.405 38.159 38.487 0.127 0.000 1.008 134 N HN 0.514 nan 8.380 nan 0.000 0.424 135 Q N -0.621 119.135 119.800 -0.075 0.000 2.084 135 Q HA -0.177 4.168 4.340 0.009 0.000 0.202 135 Q C 1.767 177.533 176.000 -0.390 0.000 0.978 135 Q CA 1.240 56.998 55.803 -0.075 0.000 0.844 135 Q CB -0.252 28.584 28.738 0.164 0.000 0.898 135 Q HN 0.474 nan 8.270 nan 0.000 0.426 136 Y N 0.015 119.863 120.300 -0.752 0.000 2.114 136 Y HA -0.282 4.272 4.550 0.007 0.000 0.284 136 Y C 1.728 177.099 175.900 -0.882 0.000 1.143 136 Y CA 1.573 58.970 58.100 -1.172 0.000 1.135 136 Y CB -0.473 37.393 38.460 -0.990 0.000 0.980 136 Y HN 0.062 nan 8.280 nan 0.000 0.499 137 Y N -0.321 119.592 120.300 -0.645 0.000 2.274 137 Y HA -0.205 4.351 4.550 0.010 0.000 0.290 137 Y C 2.756 178.325 175.900 -0.551 0.000 1.145 137 Y CA 1.694 59.393 58.100 -0.670 0.000 1.203 137 Y CB -0.494 37.447 38.460 -0.864 0.000 0.984 137 Y HN 0.093 nan 8.280 nan 0.000 0.533 138 S N -0.771 114.716 115.700 -0.354 0.000 2.383 138 S HA -0.185 4.290 4.470 0.009 0.000 0.227 138 S C 2.230 176.662 174.600 -0.280 0.000 1.026 138 S CA 1.282 59.337 58.200 -0.243 0.000 0.981 138 S CB -0.505 62.604 63.200 -0.152 0.000 0.818 138 S HN 0.627 nan 8.310 nan 0.000 0.472 139 S N 2.247 117.686 115.700 -0.434 0.000 2.428 139 S HA -0.000 4.475 4.470 0.009 0.000 0.230 139 S C 1.589 175.945 174.600 -0.406 0.000 1.014 139 S CA 0.778 58.748 58.200 -0.384 0.000 0.957 139 S CB -0.729 62.146 63.200 -0.542 0.000 0.784 139 S HN 0.718 nan 8.310 nan 0.000 0.499 140 I N -2.897 117.327 120.570 -0.576 0.000 3.904 140 I HA 0.405 4.580 4.170 0.009 0.000 0.333 140 I C -0.362 175.589 176.117 -0.276 0.000 1.361 140 I CA -0.526 60.502 61.300 -0.454 0.000 1.116 140 I CB -0.094 37.522 38.000 -0.640 0.000 1.028 140 I HN -0.131 nan 8.210 nan 0.000 0.398 141 K N 2.093 122.357 120.400 -0.228 0.000 3.125 141 K HA -0.146 4.179 4.320 0.009 0.000 0.268 141 K C -0.145 176.401 176.600 -0.089 0.000 1.078 141 K CA 0.464 56.672 56.287 -0.132 0.000 0.775 141 K CB -1.695 30.747 32.500 -0.096 0.000 1.253 141 K HN 0.580 nan 8.250 nan 0.000 0.486 142 R N -0.678 119.774 120.500 -0.080 0.000 2.642 142 R HA 0.124 4.469 4.340 0.009 0.000 0.435 142 R C -0.353 175.978 176.300 0.053 0.000 1.046 142 R CA -0.291 55.824 56.100 0.025 0.000 1.103 142 R CB 0.636 31.009 30.300 0.121 0.000 1.425 142 R HN 0.056 nan 8.270 nan 0.000 0.586 143 S N -0.041 115.650 115.700 -0.014 0.000 2.549 143 S HA 0.303 4.778 4.470 0.009 0.000 0.286 143 S C 1.367 176.057 174.600 0.151 0.000 1.314 143 S CA 1.031 59.257 58.200 0.044 0.000 1.062 143 S CB 0.979 64.182 63.200 0.005 0.000 0.865 143 S HN 0.672 nan 8.310 nan 0.000 0.498 144 G N 2.120 111.106 108.800 0.310 0.000 2.225 144 G HA2 -0.314 3.651 3.960 0.009 0.000 0.254 144 G HA3 -0.314 3.651 3.960 0.009 0.000 0.254 144 G C 0.327 175.238 174.900 0.020 0.000 0.988 144 G CA 0.266 45.416 45.100 0.084 0.000 0.625 144 G HN 1.208 nan 8.290 nan 0.000 0.527 145 S N -0.287 115.446 115.700 0.055 0.000 2.614 145 S HA 0.499 4.975 4.470 0.009 0.000 0.265 145 S C 1.260 175.839 174.600 -0.035 0.000 1.303 145 S CA 0.743 58.951 58.200 0.014 0.000 1.000 145 S CB 1.646 64.873 63.200 0.044 0.000 0.935 145 S HN 0.459 nan 8.310 nan 0.000 0.551 146 Q N 1.000 120.782 119.800 -0.029 0.000 2.062 146 Q HA -0.223 4.122 4.340 0.009 0.000 0.209 146 Q C 2.315 178.278 176.000 -0.062 0.000 0.996 146 Q CA 2.036 57.812 55.803 -0.044 0.000 0.859 146 Q CB -0.819 27.908 28.738 -0.019 0.000 0.920 146 Q HN 0.974 nan 8.270 nan 0.000 0.415 147 A N -0.190 122.615 122.820 -0.026 0.000 1.972 147 A HA -0.229 4.096 4.320 0.009 0.000 0.219 147 A C 1.871 179.318 177.584 -0.228 0.000 1.169 147 A CA 1.659 53.690 52.037 -0.009 0.000 0.635 147 A CB -0.925 18.159 19.000 0.141 0.000 0.810 147 A HN 0.687 nan 8.150 nan 0.000 0.446 148 H N -0.541 118.165 119.070 -0.607 0.000 2.326 148 H HA -0.096 4.466 4.556 0.009 0.000 0.301 148 H C 1.822 176.834 175.328 -0.527 0.000 1.081 148 H CA 1.276 56.659 56.048 -1.109 0.000 1.334 148 H CB 0.110 29.387 29.762 -0.809 0.000 1.385 148 H HN 0.455 nan 8.280 nan 0.000 0.504 149 E N 0.780 120.739 120.200 -0.400 0.000 2.110 149 E HA -0.157 4.198 4.350 0.009 0.000 0.193 149 E C 2.078 178.554 176.600 -0.206 0.000 0.988 149 E CA 0.840 57.034 56.400 -0.343 0.000 0.804 149 E CB -0.136 29.421 29.700 -0.239 0.000 0.745 149 E HN 0.691 nan 8.360 nan 0.000 0.458 150 E N 0.515 120.627 120.200 -0.147 0.000 2.106 150 E HA -0.170 4.186 4.350 0.009 0.000 0.192 150 E C 2.182 178.752 176.600 -0.051 0.000 0.984 150 E CA 0.672 57.026 56.400 -0.076 0.000 0.806 150 E CB -0.006 29.671 29.700 -0.037 0.000 0.750 150 E HN -0.077 nan 8.360 nan 0.000 0.458 151 R N 1.306 121.771 120.500 -0.058 0.000 2.073 151 R HA -0.092 4.253 4.340 0.009 0.000 0.234 151 R C 2.124 178.422 176.300 -0.003 0.000 1.134 151 R CA 1.198 57.312 56.100 0.023 0.000 0.952 151 R CB -0.744 29.630 30.300 0.124 0.000 0.850 151 R HN 0.153 nan 8.270 nan 0.000 0.433 152 L N 0.260 121.441 121.223 -0.071 0.000 2.013 152 L HA -0.274 4.071 4.340 0.009 0.000 0.212 152 L C 2.623 179.445 176.870 -0.080 0.000 1.073 152 L CA 1.929 56.717 54.840 -0.087 0.000 0.753 152 L CB -0.499 41.458 42.059 -0.171 0.000 0.890 152 L HN 0.369 nan 8.230 nan 0.000 0.432 153 Q N -0.749 119.005 119.800 -0.078 0.000 2.124 153 Q HA -0.232 4.113 4.340 0.009 0.000 0.202 153 Q C 2.211 178.192 176.000 -0.032 0.000 0.977 153 Q CA 1.286 57.055 55.803 -0.056 0.000 0.850 153 Q CB -0.052 28.655 28.738 -0.052 0.000 0.901 153 Q HN 0.454 nan 8.270 nan 0.000 0.429 154 E N -0.037 120.155 120.200 -0.015 0.000 2.051 154 E HA -0.168 4.187 4.350 0.009 0.000 0.192 154 E C 2.056 178.664 176.600 0.014 0.000 0.991 154 E CA 1.126 57.536 56.400 0.017 0.000 0.799 154 E CB 0.167 29.894 29.700 0.045 0.000 0.748 154 E HN 0.152 nan 8.360 nan 0.000 0.449 155 V N 2.231 122.129 119.914 -0.026 0.000 2.261 155 V HA -0.276 3.849 4.120 0.009 0.000 0.246 155 V C 2.320 178.340 176.094 -0.122 0.000 1.047 155 V CA 2.337 64.565 62.300 -0.120 0.000 1.015 155 V CB -0.671 30.985 31.823 -0.279 0.000 0.642 155 V HN 0.402 nan 8.190 nan 0.000 0.446 156 E N 1.212 121.354 120.200 -0.097 0.000 2.150 156 E HA -0.173 4.182 4.350 0.009 0.000 0.193 156 E C 2.185 178.768 176.600 -0.028 0.000 0.985 156 E CA 1.370 57.730 56.400 -0.067 0.000 0.814 156 E CB -0.449 29.215 29.700 -0.060 0.000 0.752 156 E HN 0.537 nan 8.360 nan 0.000 0.466 157 A N 1.866 124.678 122.820 -0.014 0.000 1.902 157 A HA -0.245 4.080 4.320 0.009 0.000 0.217 157 A C 2.136 179.736 177.584 0.027 0.000 1.181 157 A CA 1.674 53.715 52.037 0.007 0.000 0.623 157 A CB -0.522 18.484 19.000 0.011 0.000 0.818 157 A HN 0.355 nan 8.150 nan 0.000 0.443 158 E N -0.387 119.840 120.200 0.043 0.000 2.072 158 E HA -0.111 4.244 4.350 0.009 0.000 0.191 158 E C 1.894 178.540 176.600 0.076 0.000 0.985 158 E CA 1.277 57.726 56.400 0.083 0.000 0.801 158 E CB -0.078 29.707 29.700 0.142 0.000 0.750 158 E HN 0.331 nan 8.360 nan 0.000 0.452 159 V N 1.173 121.118 119.914 0.051 0.000 2.307 159 V HA -0.257 3.869 4.120 0.009 0.000 0.245 159 V C 2.438 178.549 176.094 0.029 0.000 1.045 159 V CA 1.744 64.070 62.300 0.044 0.000 1.024 159 V CB -0.825 31.005 31.823 0.011 0.000 0.651 159 V HN 0.427 nan 8.190 nan 0.000 0.449 160 A N 0.518 123.348 122.820 0.016 0.000 1.986 160 A HA -0.243 4.082 4.320 0.009 0.000 0.220 160 A C 2.416 180.012 177.584 0.020 0.000 1.171 160 A CA 2.636 54.681 52.037 0.013 0.000 0.640 160 A CB -0.529 18.474 19.000 0.006 0.000 0.811 160 A HN 0.725 nan 8.150 nan 0.000 0.451 161 S N -2.681 113.036 115.700 0.029 0.000 2.512 161 S HA 0.041 4.516 4.470 0.009 0.000 0.216 161 S C 1.377 176.001 174.600 0.040 0.000 1.006 161 S CA 1.081 59.300 58.200 0.032 0.000 0.915 161 S CB -0.150 63.071 63.200 0.033 0.000 0.824 161 S HN 0.786 nan 8.310 nan 0.000 0.497 162 T N -4.098 110.485 114.554 0.048 0.000 2.969 162 T HA 0.538 4.893 4.350 0.009 0.000 0.258 162 T C 1.636 176.360 174.700 0.040 0.000 0.962 162 T CA 0.841 62.972 62.100 0.052 0.000 0.903 162 T CB 0.159 69.074 68.868 0.078 0.000 1.177 162 T HN 1.205 nan 8.240 nan 0.000 0.511 163 G N 0.487 109.310 108.800 0.037 0.000 2.217 163 G HA2 -0.201 3.764 3.960 0.009 0.000 0.246 163 G HA3 -0.201 3.764 3.960 0.009 0.000 0.246 163 G C 0.205 175.123 174.900 0.030 0.000 0.990 163 G CA 0.559 45.676 45.100 0.028 0.000 0.627 163 G HN 0.973 nan 8.290 nan 0.000 0.522 164 T N -1.134 113.440 114.554 0.032 0.000 2.716 164 T HA 0.752 5.107 4.350 0.009 0.000 0.286 164 T C -0.950 173.804 174.700 0.090 0.000 1.052 164 T CA 0.372 62.479 62.100 0.010 0.000 1.024 164 T CB 1.573 70.361 68.868 -0.132 0.000 1.349 164 T HN 1.413 nan 8.240 nan 0.000 0.525 165 Y N -0.937 119.226 120.300 -0.229 0.000 2.728 165 Y HA 0.773 5.328 4.550 0.008 0.000 0.330 165 Y C -1.245 174.392 175.900 -0.440 0.000 1.234 165 Y CA -1.195 56.792 58.100 -0.190 0.000 1.070 165 Y CB 0.923 39.361 38.460 -0.036 0.000 1.300 165 Y HN 0.645 nan 8.280 nan 0.000 0.467 166 H N 1.164 120.228 119.070 -0.011 0.000 2.717 166 H HA 0.518 5.079 4.556 0.009 0.000 0.366 166 H C -1.119 174.219 175.328 0.017 0.000 1.132 166 H CA -0.834 55.154 56.048 -0.098 0.000 1.180 166 H CB 2.557 32.317 29.762 -0.004 0.000 1.678 166 H HN 0.625 nan 8.280 nan 0.000 0.537 167 L N 2.510 123.787 121.223 0.090 0.000 2.371 167 L HA 0.309 4.654 4.340 0.009 0.000 0.272 167 L C 1.105 178.047 176.870 0.120 0.000 1.124 167 L CA -0.530 54.394 54.840 0.141 0.000 0.816 167 L CB 0.602 42.721 42.059 0.101 0.000 1.129 167 L HN 0.343 nan 8.230 nan 0.000 0.448 168 R N 1.631 122.186 120.500 0.092 0.000 2.734 168 R HA -0.046 4.299 4.340 0.009 0.000 0.266 168 R C 1.197 177.498 176.300 0.002 0.000 1.044 168 R CA -0.152 55.968 56.100 0.033 0.000 1.128 168 R CB 0.629 30.923 30.300 -0.010 0.000 1.010 168 R HN 0.707 nan 8.270 nan 0.000 0.461 169 E N 1.409 121.609 120.200 -0.000 0.000 2.070 169 E HA -0.260 4.095 4.350 0.009 0.000 0.197 169 E C 1.518 178.111 176.600 -0.011 0.000 1.004 169 E CA 2.240 58.634 56.400 -0.011 0.000 0.805 169 E CB 0.059 29.756 29.700 -0.004 0.000 0.744 169 E HN 0.685 nan 8.360 nan 0.000 0.451 170 S N -0.019 115.673 115.700 -0.013 0.000 2.402 170 S HA -0.149 4.326 4.470 0.009 0.000 0.229 170 S C 1.741 176.350 174.600 0.015 0.000 1.021 170 S CA 1.157 59.375 58.200 0.031 0.000 0.974 170 S CB -0.254 62.997 63.200 0.085 0.000 0.800 170 S HN 0.357 nan 8.310 nan 0.000 0.484 171 E N 0.923 121.003 120.200 -0.200 0.000 2.106 171 E HA -0.061 4.294 4.350 0.009 0.000 0.192 171 E C 2.010 178.754 176.600 0.241 0.000 0.984 171 E CA 1.120 57.445 56.400 -0.125 0.000 0.806 171 E CB -0.331 29.287 29.700 -0.136 0.000 0.750 171 E HN 0.452 nan 8.360 nan 0.000 0.458 172 L N 0.804 122.070 121.223 0.071 0.000 2.017 172 L HA -0.164 4.181 4.340 0.009 0.000 0.208 172 L C 2.236 179.095 176.870 -0.018 0.000 1.073 172 L CA 1.366 56.182 54.840 -0.039 0.000 0.745 172 L CB -0.366 41.608 42.059 -0.141 0.000 0.894 172 L HN -0.059 nan 8.230 nan 0.000 0.432 173 V N -0.191 119.738 119.914 0.025 0.000 2.252 173 V HA -0.359 3.767 4.120 0.009 0.000 0.249 173 V C 2.367 178.547 176.094 0.144 0.000 1.056 173 V CA 2.379 64.706 62.300 0.045 0.000 1.022 173 V CB -1.068 30.787 31.823 0.053 0.000 0.641 173 V HN 0.600 nan 8.190 nan 0.000 0.445 174 F N 2.038 122.069 119.950 0.135 0.000 2.126 174 F HA -0.086 4.445 4.527 0.007 0.000 0.299 174 F C 2.133 178.071 175.800 0.231 0.000 1.096 174 F CA 1.842 59.974 58.000 0.221 0.000 1.255 174 F CB -0.924 38.279 39.000 0.339 0.000 0.997 174 F HN 0.115 nan 8.300 nan 0.000 0.479 175 G N -0.366 108.471 108.800 0.062 0.000 2.394 175 G HA2 -0.131 3.834 3.960 0.009 0.000 0.215 175 G HA3 -0.131 3.834 3.960 0.009 0.000 0.215 175 G C 1.837 176.584 174.900 -0.254 0.000 1.165 175 G CA 0.747 45.779 45.100 -0.115 0.000 0.784 175 G HN 0.650 nan 8.290 nan 0.000 0.535 176 A N 1.118 123.822 122.820 -0.192 0.000 1.883 176 A HA -0.079 4.246 4.320 0.009 0.000 0.217 176 A C 2.300 179.856 177.584 -0.047 0.000 1.186 176 A CA 2.107 54.041 52.037 -0.170 0.000 0.624 176 A CB -0.424 18.510 19.000 -0.111 0.000 0.822 176 A HN 0.377 nan 8.150 nan 0.000 0.444 177 K N -1.221 119.199 120.400 0.032 0.000 2.097 177 K HA -0.182 4.143 4.320 0.009 0.000 0.206 177 K C 2.378 179.039 176.600 0.102 0.000 1.049 177 K CA 1.581 58.004 56.287 0.227 0.000 0.933 177 K CB -0.126 32.561 32.500 0.312 0.000 0.717 177 K HN 0.489 nan 8.250 nan 0.000 0.442 178 Q N 0.671 120.345 119.800 -0.211 0.000 2.119 178 Q HA -0.073 4.273 4.340 0.009 0.000 0.201 178 Q C 1.875 177.709 176.000 -0.276 0.000 0.972 178 Q CA 1.700 57.274 55.803 -0.382 0.000 0.847 178 Q CB -0.182 28.178 28.738 -0.630 0.000 0.903 178 Q HN 0.332 nan 8.270 nan 0.000 0.433 179 A N -0.624 122.023 122.820 -0.288 0.000 1.933 179 A HA -0.185 4.141 4.320 0.009 0.000 0.218 179 A C 1.790 179.331 177.584 -0.072 0.000 1.175 179 A CA 1.464 53.265 52.037 -0.393 0.000 0.628 179 A CB -1.099 17.331 19.000 -0.949 0.000 0.814 179 A HN 0.722 nan 8.150 nan 0.000 0.444 180 W N 0.850 122.117 121.300 -0.056 0.000 2.407 180 W HA -0.073 4.591 4.660 0.007 0.000 0.305 180 W C 2.296 178.789 176.519 -0.043 0.000 1.196 180 W CA 1.337 58.728 57.345 0.076 0.000 1.311 180 W CB -0.691 28.814 29.460 0.075 0.000 1.135 180 W HN 0.348 nan 8.180 nan 0.000 0.514 181 R N 0.443 120.860 120.500 -0.139 0.000 2.117 181 R HA -0.207 4.138 4.340 0.009 0.000 0.243 181 R C 1.553 177.687 176.300 -0.277 0.000 1.143 181 R CA 1.935 57.749 56.100 -0.477 0.000 0.968 181 R CB -0.607 29.073 30.300 -1.032 0.000 0.863 181 R HN 0.103 nan 8.270 nan 0.000 0.444 182 N N 0.341 118.927 118.700 -0.190 0.000 2.467 182 N HA 0.005 4.750 4.740 0.009 0.000 0.184 182 N C -0.298 175.164 175.510 -0.079 0.000 1.106 182 N CA 0.724 53.691 53.050 -0.139 0.000 0.892 182 N CB 0.268 38.673 38.487 -0.137 0.000 0.969 182 N HN 0.191 nan 8.380 nan 0.000 0.454 183 A N 1.965 124.787 122.820 0.002 0.000 2.489 183 A HA 0.227 4.552 4.320 0.009 0.000 0.289 183 A C -1.280 176.296 177.584 -0.014 0.000 1.216 183 A CA -0.913 51.138 52.037 0.022 0.000 0.883 183 A CB 0.276 19.347 19.000 0.118 0.000 1.110 183 A HN 0.009 nan 8.150 nan 0.000 0.523 184 P HA -0.088 nan 4.420 nan 0.000 0.222 184 P C 1.112 178.376 177.300 -0.060 0.000 1.147 184 P CA 1.086 64.139 63.100 -0.079 0.000 0.790 184 P CB 0.185 31.803 31.700 -0.136 0.000 0.780 185 R N -2.365 118.076 120.500 -0.098 0.000 2.334 185 R HA 0.158 4.503 4.340 0.009 0.000 0.216 185 R C 0.170 176.474 176.300 0.007 0.000 0.905 185 R CA -0.132 55.918 56.100 -0.083 0.000 1.064 185 R CB -0.197 29.919 30.300 -0.306 0.000 1.046 185 R HN 0.166 nan 8.270 nan 0.000 0.508 186 C N 0.452 119.754 119.300 0.004 0.000 2.285 186 C HA 0.240 4.705 4.460 0.009 0.000 0.335 186 C C 1.836 176.795 174.990 -0.051 0.000 1.267 186 C CA -0.667 58.374 59.018 0.039 0.000 1.762 186 C CB 0.673 28.511 27.740 0.164 0.000 2.365 186 C HN 0.259 nan 8.230 nan 0.000 0.527 187 V N 5.991 125.825 119.914 -0.134 0.000 3.306 187 V HA 0.198 4.323 4.120 0.009 0.000 0.264 187 V C 1.835 177.956 176.094 0.045 0.000 1.149 187 V CA 2.049 64.175 62.300 -0.290 0.000 1.143 187 V CB -0.124 31.541 31.823 -0.263 0.000 0.767 187 V HN 1.087 nan 8.190 nan 0.000 0.476 188 G N -0.651 108.209 108.800 0.100 0.000 3.181 188 G HA2 0.005 3.970 3.960 0.009 0.000 0.219 188 G HA3 0.005 3.970 3.960 0.009 0.000 0.219 188 G C 1.315 176.263 174.900 0.080 0.000 1.182 188 G CA -0.285 44.895 45.100 0.133 0.000 0.791 188 G HN 0.438 nan 8.290 nan 0.000 0.537 189 R N -0.270 120.184 120.500 -0.077 0.000 2.316 189 R HA 0.189 4.534 4.340 0.009 0.000 0.202 189 R C 2.024 177.916 176.300 -0.679 0.000 1.029 189 R CA -0.009 55.764 56.100 -0.546 0.000 1.018 189 R CB -0.144 29.795 30.300 -0.602 0.000 0.888 189 R HN 0.409 nan 8.270 nan 0.000 0.471 190 I N 1.076 121.419 120.570 -0.378 0.000 2.423 190 I HA -0.285 3.891 4.170 0.009 0.000 0.254 190 I C 1.322 177.365 176.117 -0.123 0.000 1.151 190 I CA 1.364 62.616 61.300 -0.081 0.000 1.421 190 I CB 0.164 38.209 38.000 0.075 0.000 1.079 190 I HN 0.224 nan 8.210 nan 0.000 0.431 191 Q N 0.339 120.001 119.800 -0.229 0.000 2.403 191 Q HA -0.107 4.239 4.340 0.009 0.000 0.203 191 Q C 1.618 177.222 176.000 -0.661 0.000 0.932 191 Q CA 0.370 56.027 55.803 -0.243 0.000 0.945 191 Q CB -0.186 28.580 28.738 0.046 0.000 1.045 191 Q HN 0.779 nan 8.270 nan 0.000 0.511 192 W N 0.098 120.762 121.300 -1.059 0.000 2.331 192 W HA -0.125 4.542 4.660 0.012 0.000 0.291 192 W C 1.166 177.407 176.519 -0.463 0.000 1.214 192 W CA 1.224 57.792 57.345 -1.294 0.000 1.228 192 W CB -1.232 27.650 29.460 -0.964 0.000 1.135 192 W HN 0.085 nan 8.180 nan 0.000 0.537 193 G N 1.154 109.179 108.800 -1.291 0.000 2.650 193 G HA2 -0.166 3.800 3.960 0.009 0.000 0.214 193 G HA3 -0.166 3.800 3.960 0.009 0.000 0.214 193 G C 0.750 175.401 174.900 -0.415 0.000 1.136 193 G CA 0.064 44.501 45.100 -1.106 0.000 0.789 193 G HN 0.263 nan 8.290 nan 0.000 0.536 194 K N 0.141 120.402 120.400 -0.231 0.000 2.478 194 K HA 0.538 4.863 4.320 0.009 0.000 0.236 194 K C -1.755 174.942 176.600 0.161 0.000 1.021 194 K CA -0.728 55.544 56.287 -0.024 0.000 1.010 194 K CB 0.478 32.986 32.500 0.014 0.000 1.331 194 K HN 0.054 nan 8.250 nan 0.000 0.470 195 L N 2.914 124.212 121.223 0.125 0.000 2.516 195 L HA 0.325 4.670 4.340 0.009 0.000 0.267 195 L C -1.532 175.325 176.870 -0.022 0.000 0.957 195 L CA -0.325 54.611 54.840 0.160 0.000 0.860 195 L CB 2.042 44.283 42.059 0.304 0.000 1.265 195 L HN 0.456 nan 8.230 nan 0.000 0.403 196 Q N 2.816 122.541 119.800 -0.126 0.000 2.307 196 Q HA 0.513 4.858 4.340 0.009 0.000 0.259 196 Q C -1.268 174.360 176.000 -0.621 0.000 0.998 196 Q CA 0.045 55.590 55.803 -0.430 0.000 0.923 196 Q CB 1.196 29.566 28.738 -0.614 0.000 1.196 196 Q HN 0.527 nan 8.270 nan 0.000 0.416 197 V N 6.309 125.896 119.914 -0.545 0.000 2.318 197 V HA 0.323 4.448 4.120 0.009 0.000 0.271 197 V C -0.616 175.173 176.094 -0.510 0.000 1.030 197 V CA -0.544 61.508 62.300 -0.412 0.000 0.844 197 V CB -0.102 31.594 31.823 -0.211 0.000 1.015 197 V HN 0.595 nan 8.190 nan 0.000 0.460 198 F N 2.658 122.491 119.950 -0.194 0.000 2.424 198 F HA 0.342 4.871 4.527 0.004 0.000 0.356 198 F C 0.694 176.337 175.800 -0.261 0.000 1.110 198 F CA -0.787 57.088 58.000 -0.208 0.000 1.161 198 F CB 0.674 39.558 39.000 -0.193 0.000 1.115 198 F HN 0.388 nan 8.300 nan 0.000 0.507 199 D N 3.112 123.481 120.400 -0.051 0.000 2.339 199 D HA 0.399 5.044 4.640 0.009 0.000 0.241 199 D C -0.018 176.117 176.300 -0.275 0.000 1.183 199 D CA 0.072 53.973 54.000 -0.165 0.000 0.859 199 D CB 1.227 41.970 40.800 -0.096 0.000 1.067 199 D HN 0.636 nan 8.370 nan 0.000 0.484 200 A N 4.586 127.075 122.820 -0.552 0.000 2.676 200 A HA 0.162 4.487 4.320 0.009 0.000 0.297 200 A C 1.443 178.699 177.584 -0.547 0.000 1.132 200 A CA -0.401 51.058 52.037 -0.964 0.000 0.972 200 A CB 0.065 17.886 19.000 -1.966 0.000 1.197 200 A HN 0.538 nan 8.150 nan 0.000 0.524 201 R N 0.582 120.913 120.500 -0.282 0.000 2.339 201 R HA -0.069 4.276 4.340 0.009 0.000 0.199 201 R C 0.542 176.795 176.300 -0.079 0.000 1.018 201 R CA 1.143 57.160 56.100 -0.139 0.000 1.036 201 R CB 0.050 30.331 30.300 -0.031 0.000 0.899 201 R HN 0.661 nan 8.270 nan 0.000 0.473 202 D N -0.930 119.438 120.400 -0.053 0.000 2.339 202 D HA -0.057 4.588 4.640 0.009 0.000 0.217 202 D C 0.342 176.706 176.300 0.106 0.000 1.050 202 D CA -0.291 53.733 54.000 0.040 0.000 0.856 202 D CB -0.476 40.371 40.800 0.079 0.000 0.922 202 D HN -0.020 nan 8.370 nan 0.000 0.518 203 C N 1.733 121.080 119.300 0.078 0.000 2.634 203 C HA 0.379 4.845 4.460 0.009 0.000 0.418 203 C C 1.575 176.738 174.990 0.289 0.000 1.373 203 C CA 0.573 59.728 59.018 0.228 0.000 1.756 203 C CB -0.585 27.318 27.740 0.272 0.000 2.589 203 C HN 0.472 nan 8.230 nan 0.000 0.602 204 S N 2.459 118.364 115.700 0.342 0.000 2.847 204 S HA 0.312 4.787 4.470 0.009 0.000 0.254 204 S C -0.071 174.688 174.600 0.266 0.000 1.039 204 S CA 0.218 58.629 58.200 0.351 0.000 1.113 204 S CB -0.239 63.092 63.200 0.218 0.000 1.092 204 S HN 1.245 nan 8.310 nan 0.000 0.620 205 S N -0.351 115.513 115.700 0.274 0.000 2.596 205 S HA 0.817 5.292 4.470 0.009 0.000 0.270 205 S C 0.823 175.519 174.600 0.160 0.000 1.155 205 S CA -0.304 57.996 58.200 0.166 0.000 0.827 205 S CB 1.006 64.284 63.200 0.131 0.000 1.130 205 S HN 0.532 nan 8.310 nan 0.000 0.467 206 A N 0.706 123.589 122.820 0.106 0.000 1.972 206 A HA -0.067 4.258 4.320 0.009 0.000 0.219 206 A C 2.105 179.696 177.584 0.012 0.000 1.169 206 A CA 2.144 54.238 52.037 0.095 0.000 0.635 206 A CB -1.120 17.979 19.000 0.165 0.000 0.810 206 A HN 0.903 nan 8.150 nan 0.000 0.446 207 Q N 0.223 120.090 119.800 0.111 0.000 2.079 207 Q HA -0.164 4.181 4.340 0.009 0.000 0.200 207 Q C 1.882 177.879 176.000 -0.006 0.000 0.974 207 Q CA 2.234 58.056 55.803 0.032 0.000 0.840 207 Q CB -0.384 28.469 28.738 0.191 0.000 0.898 207 Q HN 0.735 nan 8.270 nan 0.000 0.430 208 E N -0.727 119.522 120.200 0.081 0.000 2.106 208 E HA -0.166 4.189 4.350 0.009 0.000 0.192 208 E C 1.884 178.622 176.600 0.230 0.000 0.984 208 E CA 1.118 57.595 56.400 0.127 0.000 0.806 208 E CB -0.084 29.736 29.700 0.200 0.000 0.750 208 E HN 0.470 nan 8.360 nan 0.000 0.458 209 M N -0.168 119.542 119.600 0.183 0.000 2.108 209 M HA -0.169 4.317 4.480 0.009 0.000 0.261 209 M C 2.105 178.466 176.300 0.102 0.000 1.066 209 M CA 1.316 56.694 55.300 0.131 0.000 1.107 209 M CB -0.353 32.113 32.600 -0.223 0.000 1.356 209 M HN 0.190 nan 8.290 nan 0.000 0.406 210 F N 1.279 121.037 119.950 -0.320 0.000 2.102 210 F HA -0.202 4.332 4.527 0.011 0.000 0.298 210 F C 2.357 178.046 175.800 -0.185 0.000 1.105 210 F CA 1.968 59.713 58.000 -0.426 0.000 1.239 210 F CB -0.866 37.531 39.000 -1.006 0.000 0.991 210 F HN 0.052 nan 8.300 nan 0.000 0.474 211 T N -0.272 114.135 114.554 -0.245 0.000 2.635 211 T HA -0.281 4.074 4.350 0.009 0.000 0.267 211 T C 1.752 176.288 174.700 -0.272 0.000 1.040 211 T CA 2.078 63.991 62.100 -0.313 0.000 1.156 211 T CB -0.885 67.837 68.868 -0.243 0.000 0.863 211 T HN 0.287 nan 8.240 nan 0.000 0.430 212 Y N 0.925 121.181 120.300 -0.073 0.000 2.165 212 Y HA -0.059 4.495 4.550 0.007 0.000 0.286 212 Y C 2.235 178.099 175.900 -0.059 0.000 1.155 212 Y CA 0.596 58.669 58.100 -0.045 0.000 1.164 212 Y CB -0.574 37.949 38.460 0.105 0.000 0.978 212 Y HN 0.224 nan 8.280 nan 0.000 0.513 213 I N -1.921 118.719 120.570 0.117 0.000 2.353 213 I HA -0.308 3.868 4.170 0.009 0.000 0.248 213 I C 2.254 178.308 176.117 -0.104 0.000 1.119 213 I CA 0.756 62.068 61.300 0.020 0.000 1.417 213 I CB -0.417 37.596 38.000 0.021 0.000 1.078 213 I HN 0.240 nan 8.210 nan 0.000 0.421 214 C N 0.707 119.832 119.300 -0.292 0.000 2.446 214 C HA -0.112 4.354 4.460 0.009 0.000 0.277 214 C C 2.620 177.509 174.990 -0.169 0.000 1.275 214 C CA 0.752 59.585 59.018 -0.308 0.000 1.727 214 C CB -1.347 26.073 27.740 -0.533 0.000 2.010 214 C HN 0.541 nan 8.230 nan 0.000 0.486 215 N N 0.118 118.709 118.700 -0.182 0.000 2.120 215 N HA -0.144 4.601 4.740 0.009 0.000 0.188 215 N C 1.439 176.865 175.510 -0.141 0.000 1.024 215 N CA 1.520 54.460 53.050 -0.184 0.000 0.852 215 N CB -0.856 37.463 38.487 -0.281 0.000 1.003 215 N HN 0.753 nan 8.380 nan 0.000 0.424 216 H N 0.427 119.369 119.070 -0.214 0.000 2.319 216 H HA 0.032 4.594 4.556 0.011 0.000 0.299 216 H C 2.111 177.463 175.328 0.041 0.000 1.092 216 H CA 1.622 57.610 56.048 -0.101 0.000 1.302 216 H CB -0.094 29.657 29.762 -0.019 0.000 1.373 216 H HN 0.104 nan 8.280 nan 0.000 0.497 217 I N 0.539 121.253 120.570 0.242 0.000 2.179 217 I HA -0.266 3.909 4.170 0.009 0.000 0.242 217 I C 2.486 178.673 176.117 0.116 0.000 1.088 217 I CA 1.427 62.832 61.300 0.175 0.000 1.357 217 I CB -0.244 37.784 38.000 0.047 0.000 1.051 217 I HN 0.314 nan 8.210 nan 0.000 0.409 218 K N -0.053 120.382 120.400 0.058 0.000 2.002 218 K HA -0.253 4.072 4.320 0.009 0.000 0.209 218 K C 2.245 178.885 176.600 0.066 0.000 1.048 218 K CA 1.968 58.277 56.287 0.037 0.000 0.930 218 K CB -0.462 32.038 32.500 -0.001 0.000 0.714 218 K HN 0.240 nan 8.250 nan 0.000 0.438 219 Y N 1.195 121.482 120.300 -0.021 0.000 2.128 219 Y HA -0.303 4.249 4.550 0.003 0.000 0.284 219 Y C 2.167 178.105 175.900 0.064 0.000 1.154 219 Y CA 1.783 59.897 58.100 0.024 0.000 1.149 219 Y CB -0.263 38.219 38.460 0.037 0.000 0.976 219 Y HN 0.084 nan 8.280 nan 0.000 0.505 220 A N -1.056 121.914 122.820 0.250 0.000 1.969 220 A HA -0.131 4.194 4.320 0.009 0.000 0.218 220 A C 2.159 179.809 177.584 0.110 0.000 1.169 220 A CA 2.081 54.238 52.037 0.200 0.000 0.635 220 A CB -1.099 18.041 19.000 0.233 0.000 0.810 220 A HN 0.524 nan 8.150 nan 0.000 0.445 221 T N -0.606 114.001 114.554 0.089 0.000 2.852 221 T HA -0.025 4.330 4.350 0.009 0.000 0.256 221 T C 1.019 175.731 174.700 0.019 0.000 1.038 221 T CA 0.963 63.111 62.100 0.079 0.000 1.141 221 T CB -0.305 68.608 68.868 0.075 0.000 0.869 221 T HN 0.606 nan 8.240 nan 0.000 0.439 222 N N 1.155 119.836 118.700 -0.032 0.000 2.727 222 N HA -0.240 4.505 4.740 0.009 0.000 0.249 222 N C -0.216 175.267 175.510 -0.045 0.000 1.048 222 N CA 0.489 53.491 53.050 -0.080 0.000 0.714 222 N CB -1.386 37.012 38.487 -0.149 0.000 0.959 222 N HN 0.458 nan 8.380 nan 0.000 0.544 223 R N -2.174 118.312 120.500 -0.023 0.000 3.627 223 R HA -0.226 4.119 4.340 0.009 0.000 0.281 223 R C 1.274 177.562 176.300 -0.020 0.000 1.140 223 R CA 1.277 57.365 56.100 -0.019 0.000 0.761 223 R CB -1.874 28.410 30.300 -0.027 0.000 1.181 223 R HN 0.993 nan 8.270 nan 0.000 0.472 224 G N -0.477 108.320 108.800 -0.004 0.000 2.259 224 G HA2 -0.309 3.656 3.960 0.009 0.000 0.217 224 G HA3 -0.309 3.656 3.960 0.009 0.000 0.217 224 G C -0.044 174.850 174.900 -0.009 0.000 1.001 224 G CA 0.013 45.113 45.100 -0.000 0.000 0.627 224 G HN 0.366 nan 8.290 nan 0.000 0.501 225 N N 1.483 120.164 118.700 -0.032 0.000 2.968 225 N HA 0.455 5.200 4.740 0.009 0.000 0.271 225 N C 0.332 175.819 175.510 -0.038 0.000 1.174 225 N CA -0.365 52.649 53.050 -0.059 0.000 1.096 225 N CB -0.302 38.143 38.487 -0.070 0.000 1.403 225 N HN 0.230 nan 8.380 nan 0.000 0.522 226 L N 2.032 123.260 121.223 0.008 0.000 2.485 226 L HA 0.188 4.534 4.340 0.009 0.000 0.275 226 L C 0.822 177.824 176.870 0.220 0.000 1.207 226 L CA 0.780 55.706 54.840 0.142 0.000 0.855 226 L CB 0.296 42.534 42.059 0.298 0.000 1.114 226 L HN 0.328 nan 8.230 nan 0.000 0.485 227 R N 1.432 122.071 120.500 0.231 0.000 2.513 227 R HA 0.425 4.770 4.340 0.009 0.000 0.301 227 R C -0.578 175.901 176.300 0.297 0.000 0.968 227 R CA -0.692 55.572 56.100 0.272 0.000 0.872 227 R CB 1.671 32.023 30.300 0.087 0.000 1.177 227 R HN 0.575 nan 8.270 nan 0.000 0.444 228 S N 1.532 117.403 115.700 0.284 0.000 2.552 228 S HA 0.353 4.828 4.470 0.009 0.000 0.289 228 S C -0.197 174.451 174.600 0.080 0.000 1.304 228 S CA -0.032 58.225 58.200 0.095 0.000 1.063 228 S CB 0.954 64.180 63.200 0.043 0.000 0.848 228 S HN 0.693 nan 8.310 nan 0.000 0.499 229 A N 2.826 125.644 122.820 -0.002 0.000 2.604 229 A HA 0.805 5.130 4.320 0.009 0.000 0.295 229 A C -1.239 176.370 177.584 0.040 0.000 1.067 229 A CA -0.641 51.342 52.037 -0.090 0.000 0.683 229 A CB 1.189 20.070 19.000 -0.197 0.000 1.281 229 A HN 0.787 nan 8.150 nan 0.000 0.407 230 I N 0.572 121.167 120.570 0.041 0.000 2.656 230 I HA 0.639 4.815 4.170 0.009 0.000 0.292 230 I C -1.041 175.193 176.117 0.194 0.000 1.144 230 I CA -0.104 61.330 61.300 0.224 0.000 1.038 230 I CB 2.408 40.491 38.000 0.137 0.000 1.244 230 I HN 0.609 nan 8.210 nan 0.000 0.420 231 T N 6.262 120.963 114.554 0.245 0.000 2.792 231 T HA 0.481 4.836 4.350 0.009 0.000 0.280 231 T C -0.829 173.711 174.700 -0.268 0.000 0.990 231 T CA -0.367 61.734 62.100 0.002 0.000 0.960 231 T CB 1.572 70.451 68.868 0.018 0.000 0.939 231 T HN 0.258 nan 8.240 nan 0.000 0.439 232 V N 5.129 124.789 119.914 -0.423 0.000 2.334 232 V HA 0.474 4.599 4.120 0.009 0.000 0.281 232 V C -0.456 175.334 176.094 -0.507 0.000 1.016 232 V CA -0.828 61.236 62.300 -0.395 0.000 0.832 232 V CB 0.040 31.593 31.823 -0.451 0.000 0.999 232 V HN 0.733 nan 8.190 nan 0.000 0.439 233 F N 5.320 125.174 119.950 -0.160 0.000 2.348 233 F HA 0.521 5.054 4.527 0.011 0.000 0.308 233 F C -1.798 173.873 175.800 -0.215 0.000 1.175 233 F CA -2.327 55.484 58.000 -0.316 0.000 1.080 233 F CB 0.230 39.008 39.000 -0.370 0.000 1.341 233 F HN 0.280 nan 8.300 nan 0.000 0.518 234 P HA 0.057 nan 4.420 nan 0.000 0.269 234 P C -1.157 176.156 177.300 0.022 0.000 1.209 234 P CA -0.421 62.608 63.100 -0.118 0.000 0.776 234 P CB 0.313 31.892 31.700 -0.202 0.000 0.876 235 Q N 2.460 122.203 119.800 -0.095 0.000 2.443 235 Q HA 0.204 4.549 4.340 0.009 0.000 0.232 235 Q C -0.122 175.793 176.000 -0.142 0.000 1.026 235 Q CA -0.529 55.027 55.803 -0.412 0.000 0.924 235 Q CB 0.544 28.756 28.738 -0.875 0.000 1.256 235 Q HN 0.306 nan 8.270 nan 0.000 0.519 236 R N 0.084 120.488 120.500 -0.161 0.000 2.583 236 R HA 0.170 4.515 4.340 0.009 0.000 0.274 236 R C -0.646 175.606 176.300 -0.079 0.000 0.998 236 R CA 0.677 56.736 56.100 -0.069 0.000 1.081 236 R CB 0.248 30.497 30.300 -0.086 0.000 0.940 236 R HN 0.708 nan 8.270 nan 0.000 0.413 237 A N 5.421 128.232 122.820 -0.015 0.000 2.374 237 A HA 0.551 4.876 4.320 0.009 0.000 0.317 237 A C -2.293 175.288 177.584 -0.006 0.000 1.094 237 A CA -1.794 50.237 52.037 -0.010 0.000 0.765 237 A CB 1.270 20.292 19.000 0.037 0.000 1.268 237 A HN 0.467 nan 8.150 nan 0.000 0.438 238 P HA 0.223 nan 4.420 nan 0.000 0.267 238 P C 0.970 178.273 177.300 0.005 0.000 1.205 238 P CA 1.532 64.630 63.100 -0.004 0.000 0.765 238 P CB 0.862 32.560 31.700 -0.002 0.000 0.828 239 G N 2.049 110.851 108.800 0.003 0.000 2.220 239 G HA2 -0.267 3.698 3.960 0.009 0.000 0.269 239 G HA3 -0.267 3.698 3.960 0.009 0.000 0.269 239 G C 0.467 175.371 174.900 0.007 0.000 0.977 239 G CA 0.039 45.142 45.100 0.006 0.000 0.634 239 G HN 0.759 nan 8.290 nan 0.000 0.539 240 R N 1.125 121.630 120.500 0.009 0.000 2.532 240 R HA 0.567 4.912 4.340 0.009 0.000 0.295 240 R C 0.928 177.229 176.300 0.001 0.000 0.968 240 R CA 0.255 56.360 56.100 0.008 0.000 0.916 240 R CB 0.909 31.223 30.300 0.022 0.000 1.124 240 R HN 0.290 nan 8.270 nan 0.000 0.463 241 G N 1.731 110.521 108.800 -0.015 0.000 2.634 241 G HA2 0.059 4.024 3.960 0.009 0.000 0.255 241 G HA3 0.059 4.024 3.960 0.009 0.000 0.255 241 G C -0.582 174.300 174.900 -0.029 0.000 1.205 241 G CA -0.377 44.711 45.100 -0.021 0.000 0.884 241 G HN 0.544 nan 8.290 nan 0.000 0.549 242 D N -0.628 119.769 120.400 -0.005 0.000 2.253 242 D HA 0.317 4.963 4.640 0.009 0.000 0.249 242 D C -0.227 176.074 176.300 0.000 0.000 1.049 242 D CA -0.033 53.994 54.000 0.045 0.000 0.929 242 D CB 1.086 41.928 40.800 0.070 0.000 1.176 242 D HN 0.099 nan 8.370 nan 0.000 0.437 243 F N 1.676 121.651 119.950 0.042 0.000 2.467 243 F HA 0.248 4.781 4.527 0.010 0.000 0.362 243 F C 1.128 176.951 175.800 0.039 0.000 1.090 243 F CA 0.162 58.172 58.000 0.018 0.000 1.202 243 F CB 0.500 39.503 39.000 0.006 0.000 1.113 243 F HN -0.196 nan 8.300 nan 0.000 0.541 244 R N 3.860 124.478 120.500 0.197 0.000 2.673 244 R HA 0.522 4.867 4.340 0.009 0.000 0.281 244 R C -1.127 175.309 176.300 0.227 0.000 0.991 244 R CA -0.915 55.318 56.100 0.221 0.000 0.896 244 R CB 2.156 32.624 30.300 0.279 0.000 1.201 244 R HN 0.614 nan 8.270 nan 0.000 0.457 245 I N 2.170 122.861 120.570 0.202 0.000 2.321 245 I HA 0.173 4.349 4.170 0.009 0.000 0.291 245 I C 0.545 176.871 176.117 0.349 0.000 0.998 245 I CA -0.458 60.962 61.300 0.201 0.000 1.227 245 I CB 1.208 39.263 38.000 0.091 0.000 1.368 245 I HN 0.506 nan 8.210 nan 0.000 0.466 246 W N 3.381 124.722 121.300 0.068 0.000 2.409 246 W HA -0.065 4.600 4.660 0.008 0.000 0.299 246 W C 0.969 177.596 176.519 0.180 0.000 1.203 246 W CA 0.104 57.558 57.345 0.181 0.000 1.298 246 W CB -0.863 28.694 29.460 0.162 0.000 1.127 246 W HN 0.406 nan 8.180 nan 0.000 0.528 247 N N 0.350 119.213 118.700 0.271 0.000 2.407 247 N HA -0.014 4.731 4.740 0.009 0.000 0.250 247 N C 1.320 176.895 175.510 0.108 0.000 1.236 247 N CA 0.926 54.059 53.050 0.138 0.000 0.879 247 N CB 0.633 39.137 38.487 0.028 0.000 1.088 247 N HN -0.053 nan 8.380 nan 0.000 0.450 248 S N 1.100 116.858 115.700 0.096 0.000 2.428 248 S HA -0.058 4.417 4.470 0.009 0.000 0.230 248 S C 0.356 174.954 174.600 -0.003 0.000 1.014 248 S CA 0.696 58.938 58.200 0.069 0.000 0.957 248 S CB 0.064 63.327 63.200 0.103 0.000 0.784 248 S HN 0.660 nan 8.310 nan 0.000 0.499 249 Q N -0.779 119.004 119.800 -0.028 0.000 2.456 249 Q HA 0.512 4.857 4.340 0.009 0.000 0.283 249 Q C 0.261 176.181 176.000 -0.133 0.000 1.084 249 Q CA -0.608 55.137 55.803 -0.096 0.000 0.801 249 Q CB 1.883 30.587 28.738 -0.058 0.000 1.434 249 Q HN 0.123 nan 8.270 nan 0.000 0.419 250 L N 0.056 121.175 121.223 -0.175 0.000 2.141 250 L HA 0.029 4.374 4.340 0.009 0.000 0.209 250 L C 0.342 177.068 176.870 -0.241 0.000 1.094 250 L CA 0.809 55.546 54.840 -0.172 0.000 0.763 250 L CB 0.192 42.146 42.059 -0.175 0.000 0.908 250 L HN 0.257 nan 8.230 nan 0.000 0.437 251 V N 0.878 120.561 119.914 -0.384 0.000 2.444 251 V HA 0.510 4.635 4.120 0.009 0.000 0.294 251 V C -0.353 175.220 176.094 -0.868 0.000 1.022 251 V CA -0.712 61.176 62.300 -0.687 0.000 0.850 251 V CB 1.665 32.901 31.823 -0.978 0.000 0.992 251 V HN 0.144 nan 8.190 nan 0.000 0.426 252 R N 2.566 122.689 120.500 -0.627 0.000 2.707 252 R HA 0.513 4.858 4.340 0.009 0.000 0.272 252 R C -1.716 174.378 176.300 -0.343 0.000 1.011 252 R CA -0.822 55.033 56.100 -0.408 0.000 0.893 252 R CB 2.152 32.367 30.300 -0.142 0.000 1.233 252 R HN 0.561 nan 8.270 nan 0.000 0.464 253 Y N 0.277 120.572 120.300 -0.010 0.000 2.310 253 Y HA 0.486 5.042 4.550 0.009 0.000 0.326 253 Y C 1.026 176.897 175.900 -0.048 0.000 1.151 253 Y CA -0.658 57.448 58.100 0.010 0.000 1.195 253 Y CB 1.025 39.554 38.460 0.114 0.000 1.210 253 Y HN 0.677 nan 8.280 nan 0.000 0.483 254 A N 1.620 124.489 122.820 0.082 0.000 2.466 254 A HA 0.533 4.858 4.320 0.009 0.000 0.238 254 A C 0.583 177.943 177.584 -0.373 0.000 1.074 254 A CA 0.345 52.268 52.037 -0.190 0.000 0.774 254 A CB -0.289 18.554 19.000 -0.262 0.000 1.015 254 A HN 0.942 nan 8.150 nan 0.000 0.498 255 G N 0.539 109.087 108.800 -0.420 0.000 2.644 255 G HA2 0.545 4.510 3.960 0.009 0.000 0.300 255 G HA3 0.545 4.510 3.960 0.009 0.000 0.300 255 G C -1.263 173.437 174.900 -0.334 0.000 1.395 255 G CA -0.267 44.625 45.100 -0.347 0.000 0.964 255 G HN 0.492 nan 8.290 nan 0.000 0.511 256 Y N 1.232 121.545 120.300 0.021 0.000 2.335 256 Y HA 0.467 5.023 4.550 0.009 0.000 0.339 256 Y C 0.876 176.775 175.900 -0.000 0.000 0.987 256 Y CA -1.209 56.903 58.100 0.019 0.000 1.140 256 Y CB 1.444 39.909 38.460 0.009 0.000 1.173 256 Y HN 0.554 nan 8.280 nan 0.000 0.486 257 R N 3.153 123.737 120.500 0.140 0.000 2.401 257 R HA 0.138 4.483 4.340 0.009 0.000 0.299 257 R C -0.325 176.019 176.300 0.072 0.000 1.064 257 R CA -0.256 55.891 56.100 0.079 0.000 1.000 257 R CB 0.394 30.726 30.300 0.054 0.000 0.973 257 R HN 0.598 nan 8.270 nan 0.000 0.438 258 Q N 2.564 122.394 119.800 0.049 0.000 2.199 258 Q HA 0.045 4.391 4.340 0.009 0.000 0.232 258 Q C 0.410 176.421 176.000 0.017 0.000 0.969 258 Q CA -0.411 55.410 55.803 0.030 0.000 0.925 258 Q CB 1.120 29.873 28.738 0.025 0.000 1.198 258 Q HN 0.624 nan 8.270 nan 0.000 0.494 259 Q N 0.615 120.419 119.800 0.007 0.000 2.224 259 Q HA -0.115 4.230 4.340 0.009 0.000 0.203 259 Q C 0.508 176.511 176.000 0.004 0.000 0.970 259 Q CA 1.341 57.145 55.803 0.003 0.000 0.865 259 Q CB 0.285 29.020 28.738 -0.004 0.000 0.922 259 Q HN 0.583 nan 8.270 nan 0.000 0.445 260 D N -1.985 118.418 120.400 0.005 0.000 2.332 260 D HA 0.037 4.682 4.640 0.009 0.000 0.244 260 D C 0.933 177.238 176.300 0.009 0.000 1.136 260 D CA 0.747 54.750 54.000 0.005 0.000 0.884 260 D CB 0.020 40.823 40.800 0.004 0.000 0.906 260 D HN 0.354 nan 8.370 nan 0.000 0.520 261 G N 1.204 110.011 108.800 0.011 0.000 2.302 261 G HA2 -0.384 3.582 3.960 0.009 0.000 0.263 261 G HA3 -0.384 3.582 3.960 0.009 0.000 0.263 261 G C 0.667 175.576 174.900 0.015 0.000 0.995 261 G CA 0.863 45.971 45.100 0.013 0.000 0.622 261 G HN 0.708 nan 8.290 nan 0.000 0.538 262 S N -0.940 114.768 115.700 0.014 0.000 2.626 262 S HA 0.666 5.141 4.470 0.009 0.000 0.257 262 S C 0.098 174.706 174.600 0.013 0.000 1.288 262 S CA 0.097 58.304 58.200 0.012 0.000 0.980 262 S CB 2.066 65.272 63.200 0.011 0.000 0.975 262 S HN 1.130 nan 8.310 nan 0.000 0.577 263 V N 1.038 120.952 119.914 0.001 0.000 2.540 263 V HA 0.528 4.654 4.120 0.009 0.000 0.302 263 V C 0.053 176.137 176.094 -0.017 0.000 1.035 263 V CA -0.818 61.478 62.300 -0.007 0.000 0.873 263 V CB 1.453 33.251 31.823 -0.042 0.000 0.992 263 V HN 0.924 nan 8.190 nan 0.000 0.428 264 R N 2.731 123.252 120.500 0.034 0.000 2.265 264 R HA 0.657 5.002 4.340 0.009 0.000 0.319 264 R C 0.653 176.936 176.300 -0.028 0.000 1.006 264 R CA 0.996 57.121 56.100 0.043 0.000 0.880 264 R CB 0.994 31.380 30.300 0.143 0.000 1.077 264 R HN 1.209 nan 8.270 nan 0.000 0.454 265 G N 2.934 111.649 108.800 -0.141 0.000 2.466 265 G HA2 -0.254 3.711 3.960 0.009 0.000 0.218 265 G HA3 -0.254 3.711 3.960 0.009 0.000 0.218 265 G C -1.251 173.336 174.900 -0.522 0.000 1.237 265 G CA -0.105 44.844 45.100 -0.252 0.000 0.954 265 G HN 0.640 nan 8.290 nan 0.000 0.580 266 D N 1.650 121.827 120.400 -0.371 0.000 2.347 266 D HA 0.546 5.191 4.640 0.009 0.000 0.235 266 D C -1.046 175.128 176.300 -0.211 0.000 1.149 266 D CA -1.954 51.806 54.000 -0.402 0.000 0.850 266 D CB 1.410 42.265 40.800 0.091 0.000 1.061 266 D HN 0.004 nan 8.370 nan 0.000 0.487 267 P HA -0.021 nan 4.420 nan 0.000 0.225 267 P C 0.835 178.126 177.300 -0.015 0.000 1.148 267 P CA 0.533 63.578 63.100 -0.092 0.000 0.779 267 P CB 0.247 31.905 31.700 -0.069 0.000 0.780 268 A N -0.361 122.465 122.820 0.010 0.000 2.121 268 A HA -0.096 4.230 4.320 0.009 0.000 0.218 268 A C 1.583 179.209 177.584 0.071 0.000 1.154 268 A CA 1.229 53.308 52.037 0.070 0.000 0.679 268 A CB -0.772 18.292 19.000 0.107 0.000 0.795 268 A HN 0.134 nan 8.150 nan 0.000 0.458 269 N N -0.653 118.069 118.700 0.036 0.000 2.235 269 N HA 0.146 4.891 4.740 0.009 0.000 0.231 269 N C 1.037 176.540 175.510 -0.010 0.000 1.177 269 N CA 0.119 53.184 53.050 0.025 0.000 0.874 269 N CB 0.742 39.242 38.487 0.020 0.000 1.097 269 N HN 0.160 nan 8.380 nan 0.000 0.518 270 V N 0.924 120.836 119.914 -0.005 0.000 2.332 270 V HA -0.224 3.901 4.120 0.009 0.000 0.248 270 V C 2.371 178.464 176.094 -0.002 0.000 1.055 270 V CA 1.770 64.066 62.300 -0.007 0.000 1.038 270 V CB -0.173 31.655 31.823 0.009 0.000 0.651 270 V HN 0.382 nan 8.190 nan 0.000 0.450 271 E N -0.572 119.629 120.200 0.003 0.000 2.046 271 E HA -0.212 4.143 4.350 0.009 0.000 0.190 271 E C 2.166 178.680 176.600 -0.143 0.000 0.982 271 E CA 1.385 57.759 56.400 -0.043 0.000 0.800 271 E CB -0.100 29.613 29.700 0.022 0.000 0.756 271 E HN 0.490 nan 8.360 nan 0.000 0.449 272 I N 0.896 121.396 120.570 -0.117 0.000 2.315 272 I HA -0.212 3.963 4.170 0.009 0.000 0.248 272 I C 2.052 178.117 176.117 -0.087 0.000 1.117 272 I CA 1.505 62.713 61.300 -0.153 0.000 1.404 272 I CB -0.376 37.594 38.000 -0.050 0.000 1.071 272 I HN 0.048 nan 8.210 nan 0.000 0.419 273 T N 0.166 114.698 114.554 -0.037 0.000 2.746 273 T HA -0.196 4.159 4.350 0.009 0.000 0.267 273 T C 1.779 176.554 174.700 0.124 0.000 1.039 273 T CA 1.866 63.995 62.100 0.048 0.000 1.142 273 T CB -0.281 68.600 68.868 0.023 0.000 0.866 273 T HN 0.459 nan 8.240 nan 0.000 0.444 274 E N 0.435 120.668 120.200 0.056 0.000 2.152 274 E HA 0.026 4.381 4.350 0.009 0.000 0.192 274 E C 2.166 178.791 176.600 0.042 0.000 0.983 274 E CA 0.542 56.978 56.400 0.060 0.000 0.818 274 E CB -0.181 29.532 29.700 0.022 0.000 0.758 274 E HN 0.411 nan 8.360 nan 0.000 0.467 275 L N 0.078 121.288 121.223 -0.021 0.000 2.093 275 L HA -0.199 4.147 4.340 0.009 0.000 0.208 275 L C 2.452 179.414 176.870 0.153 0.000 1.085 275 L CA 0.629 55.486 54.840 0.027 0.000 0.755 275 L CB -0.285 41.692 42.059 -0.138 0.000 0.904 275 L HN 0.313 nan 8.230 nan 0.000 0.435 276 C N -0.117 119.236 119.300 0.089 0.000 2.425 276 C HA -0.119 4.346 4.460 0.009 0.000 0.277 276 C C 2.705 177.862 174.990 0.278 0.000 1.280 276 C CA 0.470 59.557 59.018 0.116 0.000 1.744 276 C CB -0.592 27.139 27.740 -0.014 0.000 1.989 276 C HN 0.424 nan 8.230 nan 0.000 0.491 277 I N 0.096 120.839 120.570 0.288 0.000 2.286 277 I HA -0.222 3.953 4.170 0.009 0.000 0.245 277 I C 2.699 178.877 176.117 0.101 0.000 1.104 277 I CA 1.330 62.762 61.300 0.220 0.000 1.397 277 I CB -0.673 37.426 38.000 0.165 0.000 1.072 277 I HN 0.401 nan 8.210 nan 0.000 0.417 278 Q N 0.203 120.041 119.800 0.064 0.000 2.112 278 Q HA -0.269 4.076 4.340 0.009 0.000 0.206 278 Q C 1.570 177.489 176.000 -0.135 0.000 0.987 278 Q CA 1.844 57.618 55.803 -0.049 0.000 0.858 278 Q CB -0.152 28.538 28.738 -0.080 0.000 0.905 278 Q HN 0.604 nan 8.270 nan 0.000 0.420 279 H N -2.039 117.021 119.070 -0.016 0.000 2.536 279 H HA 0.186 4.747 4.556 0.009 0.000 0.276 279 H C 0.751 176.056 175.328 -0.038 0.000 1.019 279 H CA 0.676 56.688 56.048 -0.059 0.000 1.159 279 H CB 0.562 30.246 29.762 -0.131 0.000 1.373 279 H HN 0.462 nan 8.280 nan 0.000 0.584 280 G N -0.587 108.259 108.800 0.076 0.000 2.168 280 G HA2 -0.245 3.720 3.960 0.009 0.000 0.197 280 G HA3 -0.245 3.720 3.960 0.009 0.000 0.197 280 G C -0.181 174.789 174.900 0.117 0.000 0.997 280 G CA -0.276 44.853 45.100 0.049 0.000 0.658 280 G HN 0.346 nan 8.290 nan 0.000 0.513 281 W N 2.886 124.165 121.300 -0.035 0.000 2.303 281 W HA 0.603 5.268 4.660 0.009 0.000 0.318 281 W C 0.382 176.892 176.519 -0.014 0.000 1.362 281 W CA 0.329 57.657 57.345 -0.027 0.000 1.234 281 W CB 0.571 30.025 29.460 -0.010 0.000 1.248 281 W HN 0.052 nan 8.180 nan 0.000 0.546 282 T N 10.009 124.311 114.554 -0.421 0.000 2.737 282 T HA 0.191 4.546 4.350 0.009 0.000 0.296 282 T C -2.005 171.972 174.700 -1.205 0.000 0.922 282 T CA -0.802 60.959 62.100 -0.566 0.000 1.079 282 T CB 0.483 69.158 68.868 -0.322 0.000 0.892 282 T HN 0.244 nan 8.240 nan 0.000 0.514 283 P HA 0.388 nan 4.420 nan 0.000 0.278 283 P C 0.437 177.288 177.300 -0.749 0.000 1.258 283 P CA -0.412 61.880 63.100 -1.346 0.000 0.811 283 P CB 0.912 32.239 31.700 -0.622 0.000 1.063 284 G N 0.491 109.012 108.800 -0.466 0.000 2.574 284 G HA2 0.193 4.158 3.960 0.009 0.000 0.248 284 G HA3 0.193 4.158 3.960 0.009 0.000 0.248 284 G C 0.085 174.673 174.900 -0.521 0.000 1.422 284 G CA -0.221 44.736 45.100 -0.238 0.000 1.051 284 G HN 0.594 nan 8.290 nan 0.000 0.560 285 N N -1.207 117.322 118.700 -0.285 0.000 2.361 285 N HA 0.211 4.956 4.740 0.009 0.000 0.253 285 N C 0.207 175.707 175.510 -0.017 0.000 1.413 285 N CA 0.201 53.054 53.050 -0.327 0.000 0.821 285 N CB 0.565 38.906 38.487 -0.243 0.000 1.380 285 N HN 0.671 nan 8.380 nan 0.000 0.493 286 G N -0.436 108.469 108.800 0.176 0.000 2.601 286 G HA2 0.399 4.365 3.960 0.009 0.000 0.317 286 G HA3 0.399 4.365 3.960 0.009 0.000 0.317 286 G C 0.520 175.507 174.900 0.144 0.000 1.246 286 G CA -0.462 44.734 45.100 0.160 0.000 1.012 286 G HN 0.204 nan 8.290 nan 0.000 0.494 287 R N -1.261 119.201 120.500 -0.063 0.000 2.280 287 R HA 0.176 4.521 4.340 0.009 0.000 0.195 287 R C -0.166 175.633 176.300 -0.835 0.000 0.935 287 R CA 0.589 56.438 56.100 -0.419 0.000 1.033 287 R CB 0.194 30.100 30.300 -0.657 0.000 0.964 287 R HN 0.362 nan 8.270 nan 0.000 0.489 288 F N 0.556 120.443 119.950 -0.106 0.000 2.677 288 F HA 0.252 4.784 4.527 0.009 0.000 0.388 288 F C -0.675 175.087 175.800 -0.065 0.000 1.400 288 F CA -1.259 56.418 58.000 -0.539 0.000 1.162 288 F CB 0.506 39.060 39.000 -0.744 0.000 1.135 288 F HN -0.261 nan 8.300 nan 0.000 0.516 289 D N 1.694 122.257 120.400 0.272 0.000 2.339 289 D HA 0.165 4.811 4.640 0.009 0.000 0.256 289 D C 0.285 176.841 176.300 0.427 0.000 1.214 289 D CA 0.245 54.477 54.000 0.386 0.000 0.877 289 D CB 2.013 43.105 40.800 0.487 0.000 1.111 289 D HN -0.090 nan 8.370 nan 0.000 0.478 290 V N 3.936 124.060 119.914 0.351 0.000 2.529 290 V HA -0.006 4.119 4.120 0.009 0.000 0.292 290 V C 1.040 177.129 176.094 -0.008 0.000 1.028 290 V CA -0.290 62.096 62.300 0.143 0.000 1.074 290 V CB 0.292 32.154 31.823 0.065 0.000 0.958 290 V HN 0.347 nan 8.190 nan 0.000 0.481 291 L N 8.262 129.380 121.223 -0.176 0.000 2.452 291 L HA 0.313 4.658 4.340 0.009 0.000 0.267 291 L C -1.619 174.974 176.870 -0.462 0.000 1.188 291 L CA -1.276 53.300 54.840 -0.441 0.000 0.821 291 L CB 0.776 42.625 42.059 -0.350 0.000 1.102 291 L HN 0.497 nan 8.230 nan 0.000 0.470 292 P HA 0.200 nan 4.420 nan 0.000 0.277 292 P C -1.132 175.991 177.300 -0.295 0.000 1.271 292 P CA -0.632 62.187 63.100 -0.470 0.000 0.795 292 P CB 0.986 32.288 31.700 -0.664 0.000 1.101 293 L N 0.781 121.917 121.223 -0.146 0.000 2.325 293 L HA 0.344 4.689 4.340 0.009 0.000 0.279 293 L C 0.027 176.850 176.870 -0.078 0.000 1.054 293 L CA -0.509 54.296 54.840 -0.059 0.000 0.804 293 L CB 0.329 42.427 42.059 0.065 0.000 1.200 293 L HN 0.240 nan 8.230 nan 0.000 0.436 294 L N 4.877 126.042 121.223 -0.096 0.000 2.294 294 L HA 0.527 4.872 4.340 0.009 0.000 0.283 294 L C -0.783 175.966 176.870 -0.203 0.000 1.015 294 L CA -0.037 54.661 54.840 -0.236 0.000 0.831 294 L CB 0.836 42.699 42.059 -0.328 0.000 1.217 294 L HN 0.374 nan 8.230 nan 0.000 0.420 295 L N 4.194 125.326 121.223 -0.151 0.000 2.341 295 L HA 0.569 4.914 4.340 0.009 0.000 0.278 295 L C -0.355 176.438 176.870 -0.129 0.000 1.005 295 L CA -0.524 54.275 54.840 -0.068 0.000 0.818 295 L CB 1.997 44.076 42.059 0.033 0.000 1.259 295 L HN 0.539 nan 8.230 nan 0.000 0.418 296 Q N 2.704 122.454 119.800 -0.083 0.000 2.339 296 Q HA 0.658 5.003 4.340 0.009 0.000 0.268 296 Q C -0.960 174.980 176.000 -0.100 0.000 1.027 296 Q CA -0.522 55.234 55.803 -0.078 0.000 0.759 296 Q CB 2.037 30.823 28.738 0.080 0.000 1.244 296 Q HN 0.786 nan 8.270 nan 0.000 0.464 297 A N 4.967 127.683 122.820 -0.173 0.000 2.286 297 A HA 0.596 4.921 4.320 0.009 0.000 0.286 297 A C -2.358 174.984 177.584 -0.404 0.000 1.097 297 A CA -1.537 50.251 52.037 -0.415 0.000 0.821 297 A CB 0.047 18.895 19.000 -0.254 0.000 1.076 297 A HN 0.624 nan 8.150 nan 0.000 0.490 298 P HA 0.001 nan 4.420 nan 0.000 0.257 298 P C -0.504 176.698 177.300 -0.163 0.000 1.162 298 P CA 1.090 63.985 63.100 -0.343 0.000 0.762 298 P CB 0.095 31.586 31.700 -0.349 0.000 0.753 299 D N 0.038 120.387 120.400 -0.085 0.000 3.079 299 D HA -0.181 4.464 4.640 0.009 0.000 0.214 299 D C -0.022 176.263 176.300 -0.026 0.000 1.145 299 D CA 1.252 55.231 54.000 -0.034 0.000 0.958 299 D CB -0.918 39.865 40.800 -0.029 0.000 1.117 299 D HN 0.539 nan 8.370 nan 0.000 0.416 300 E N -0.312 119.862 120.200 -0.044 0.000 2.222 300 E HA 0.645 5.000 4.350 0.009 0.000 0.267 300 E C 0.158 176.745 176.600 -0.020 0.000 0.963 300 E CA -0.630 55.749 56.400 -0.035 0.000 0.837 300 E CB 1.418 31.084 29.700 -0.056 0.000 1.183 300 E HN 0.182 nan 8.360 nan 0.000 0.403 301 A N 2.789 125.598 122.820 -0.019 0.000 2.425 301 A HA 0.277 4.602 4.320 0.009 0.000 0.242 301 A C -2.117 175.377 177.584 -0.150 0.000 1.077 301 A CA -0.962 51.055 52.037 -0.033 0.000 0.781 301 A CB -0.343 18.658 19.000 0.000 0.000 1.020 301 A HN 0.333 nan 8.150 nan 0.000 0.494 302 P HA 0.283 nan 4.420 nan 0.000 0.275 302 P C -0.712 176.341 177.300 -0.413 0.000 1.228 302 P CA -0.030 62.737 63.100 -0.554 0.000 0.786 302 P CB 0.824 31.728 31.700 -1.326 0.000 0.927 303 E N 0.712 120.738 120.200 -0.291 0.000 2.207 303 E HA 0.453 4.808 4.350 0.009 0.000 0.270 303 E C -0.814 175.539 176.600 -0.412 0.000 0.927 303 E CA -1.056 55.160 56.400 -0.307 0.000 0.799 303 E CB 1.477 31.042 29.700 -0.226 0.000 1.172 303 E HN 0.281 nan 8.360 nan 0.000 0.404 304 L N 2.975 123.851 121.223 -0.577 0.000 2.292 304 L HA 0.447 4.793 4.340 0.009 0.000 0.284 304 L C -1.602 174.733 176.870 -0.892 0.000 1.065 304 L CA 0.103 54.634 54.840 -0.516 0.000 0.806 304 L CB 0.216 42.086 42.059 -0.316 0.000 1.175 304 L HN 0.407 nan 8.230 nan 0.000 0.431 305 F N 4.182 123.904 119.950 -0.380 0.000 2.539 305 F HA 0.454 4.987 4.527 0.010 0.000 0.318 305 F C -0.314 175.234 175.800 -0.421 0.000 1.135 305 F CA -0.922 56.712 58.000 -0.609 0.000 0.915 305 F CB 1.799 40.074 39.000 -1.208 0.000 1.176 305 F HN 0.023 nan 8.300 nan 0.000 0.440 306 V N 4.737 124.558 119.914 -0.155 0.000 2.461 306 V HA 0.213 4.338 4.120 0.009 0.000 0.275 306 V C 0.258 176.440 176.094 0.146 0.000 1.047 306 V CA -0.682 61.609 62.300 -0.015 0.000 0.955 306 V CB 1.053 32.906 31.823 0.050 0.000 0.988 306 V HN 0.529 nan 8.190 nan 0.000 0.471 307 L N 7.717 129.047 121.223 0.178 0.000 2.410 307 L HA 0.257 4.602 4.340 0.009 0.000 0.273 307 L C -2.039 174.934 176.870 0.172 0.000 1.144 307 L CA -1.401 53.584 54.840 0.243 0.000 0.863 307 L CB 0.268 42.400 42.059 0.121 0.000 1.140 307 L HN 0.454 nan 8.230 nan 0.000 0.463 308 P HA 0.084 nan 4.420 nan 0.000 0.267 308 P C -2.088 175.262 177.300 0.083 0.000 1.209 308 P CA -1.091 62.081 63.100 0.121 0.000 0.763 308 P CB 0.327 32.090 31.700 0.104 0.000 0.816 309 P HA -0.190 nan 4.420 nan 0.000 0.219 309 P C 1.305 178.635 177.300 0.050 0.000 1.146 309 P CA 1.195 64.336 63.100 0.068 0.000 0.808 309 P CB -0.169 31.576 31.700 0.075 0.000 0.779 310 E N -0.391 119.834 120.200 0.043 0.000 2.333 310 E HA -0.145 4.210 4.350 0.009 0.000 0.198 310 E C 1.416 178.029 176.600 0.022 0.000 1.007 310 E CA 1.017 57.435 56.400 0.029 0.000 0.845 310 E CB -0.936 28.779 29.700 0.025 0.000 0.766 310 E HN 0.247 nan 8.360 nan 0.000 0.507 311 L N 0.855 122.092 121.223 0.024 0.000 2.446 311 L HA 0.053 4.398 4.340 0.009 0.000 0.219 311 L C 0.729 177.610 176.870 0.019 0.000 1.116 311 L CA 0.527 55.375 54.840 0.013 0.000 0.844 311 L CB 0.541 42.600 42.059 -0.000 0.000 0.970 311 L HN -0.105 nan 8.230 nan 0.000 0.457 312 V N 1.495 121.423 119.914 0.024 0.000 2.270 312 V HA 0.201 4.327 4.120 0.009 0.000 0.263 312 V C -0.083 176.038 176.094 0.044 0.000 1.066 312 V CA -0.814 61.499 62.300 0.022 0.000 0.857 312 V CB 0.984 32.809 31.823 0.004 0.000 1.099 312 V HN -0.021 nan 8.190 nan 0.000 0.476 313 L N 5.502 126.757 121.223 0.054 0.000 2.410 313 L HA 0.398 4.743 4.340 0.009 0.000 0.273 313 L C 0.217 177.129 176.870 0.068 0.000 1.144 313 L CA 0.863 55.730 54.840 0.046 0.000 0.863 313 L CB 0.315 42.395 42.059 0.036 0.000 1.140 313 L HN 0.646 nan 8.230 nan 0.000 0.463 314 E N 3.304 123.521 120.200 0.029 0.000 2.312 314 E HA 0.577 4.933 4.350 0.009 0.000 0.267 314 E C -1.467 175.078 176.600 -0.091 0.000 0.894 314 E CA -1.016 55.401 56.400 0.027 0.000 0.773 314 E CB 2.467 32.215 29.700 0.081 0.000 1.241 314 E HN 0.350 nan 8.360 nan 0.000 0.432 315 V N 2.907 122.727 119.914 -0.158 0.000 2.407 315 V HA 0.307 4.432 4.120 0.009 0.000 0.291 315 V C -2.430 173.591 176.094 -0.120 0.000 1.018 315 V CA -2.009 60.131 62.300 -0.267 0.000 0.842 315 V CB 1.292 32.681 31.823 -0.723 0.000 0.996 315 V HN 0.519 nan 8.190 nan 0.000 0.426 316 P HA 0.301 nan 4.420 nan 0.000 0.276 316 P C -0.608 176.696 177.300 0.007 0.000 1.230 316 P CA -0.153 62.916 63.100 -0.051 0.000 0.776 316 P CB 0.619 32.297 31.700 -0.037 0.000 0.888 317 L N 3.796 125.058 121.223 0.066 0.000 2.276 317 L HA 0.416 4.761 4.340 0.009 0.000 0.286 317 L C 1.018 178.053 176.870 0.274 0.000 1.061 317 L CA -0.093 54.858 54.840 0.185 0.000 0.807 317 L CB 0.435 42.670 42.059 0.293 0.000 1.177 317 L HN 0.492 nan 8.230 nan 0.000 0.429 318 E N 1.844 122.176 120.200 0.220 0.000 2.416 318 E HA 0.444 4.799 4.350 0.009 0.000 0.273 318 E C -1.273 175.360 176.600 0.055 0.000 0.935 318 E CA -0.961 55.579 56.400 0.233 0.000 0.784 318 E CB 2.230 32.032 29.700 0.171 0.000 1.301 318 E HN 0.449 nan 8.360 nan 0.000 0.454 319 H N 0.960 119.907 119.070 -0.204 0.000 2.499 319 H HA 0.244 4.806 4.556 0.009 0.000 0.340 319 H C -1.795 173.248 175.328 -0.476 0.000 1.148 319 H CA -2.366 53.401 56.048 -0.468 0.000 1.215 319 H CB 2.008 31.380 29.762 -0.649 0.000 1.529 319 H HN 0.413 nan 8.280 nan 0.000 0.510 320 P HA -0.121 nan 4.420 nan 0.000 0.217 320 P C 0.951 178.073 177.300 -0.296 0.000 1.150 320 P CA 1.844 64.435 63.100 -0.849 0.000 0.832 320 P CB 0.414 31.604 31.700 -0.850 0.000 0.787 321 T N -4.269 110.268 114.554 -0.028 0.000 2.989 321 T HA 0.201 4.556 4.350 0.009 0.000 0.250 321 T C 0.924 175.591 174.700 -0.054 0.000 0.981 321 T CA -0.232 61.868 62.100 -0.000 0.000 0.980 321 T CB -0.629 68.251 68.868 0.019 0.000 1.133 321 T HN -0.077 nan 8.240 nan 0.000 0.489 322 L N 2.726 123.867 121.223 -0.138 0.000 2.454 322 L HA 0.333 4.678 4.340 0.009 0.000 0.284 322 L C 1.361 177.872 176.870 -0.598 0.000 1.139 322 L CA -0.164 54.309 54.840 -0.611 0.000 0.911 322 L CB 0.478 41.802 42.059 -1.224 0.000 1.262 322 L HN 0.269 nan 8.230 nan 0.000 0.453 323 E N 3.633 123.613 120.200 -0.365 0.000 2.150 323 E HA -0.183 4.172 4.350 0.009 0.000 0.193 323 E C 1.559 178.107 176.600 -0.087 0.000 0.985 323 E CA 1.362 57.673 56.400 -0.148 0.000 0.814 323 E CB 0.055 29.748 29.700 -0.012 0.000 0.752 323 E HN 0.801 nan 8.360 nan 0.000 0.466 324 W N -0.230 121.123 121.300 0.089 0.000 2.699 324 W HA -0.052 4.614 4.660 0.009 0.000 0.249 324 W C 1.436 178.015 176.519 0.099 0.000 1.280 324 W CA -0.178 57.210 57.345 0.071 0.000 1.345 324 W CB -0.854 28.626 29.460 0.033 0.000 1.128 324 W HN -0.029 nan 8.180 nan 0.000 0.642 325 F N 2.984 122.751 119.950 -0.305 0.000 2.161 325 F HA -0.117 4.415 4.527 0.009 0.000 0.300 325 F C 2.656 178.490 175.800 0.057 0.000 1.089 325 F CA 2.788 60.713 58.000 -0.126 0.000 1.282 325 F CB -0.577 38.212 39.000 -0.351 0.000 1.010 325 F HN -0.083 nan 8.300 nan 0.000 0.485 326 A N -0.033 122.932 122.820 0.241 0.000 2.019 326 A HA -0.050 4.275 4.320 0.009 0.000 0.219 326 A C 2.287 179.933 177.584 0.103 0.000 1.164 326 A CA 1.422 53.562 52.037 0.172 0.000 0.644 326 A CB -1.384 17.693 19.000 0.128 0.000 0.805 326 A HN 0.420 nan 8.150 nan 0.000 0.449 327 A N -0.941 121.950 122.820 0.119 0.000 2.172 327 A HA 0.129 4.454 4.320 0.009 0.000 0.216 327 A C 1.699 179.321 177.584 0.063 0.000 1.154 327 A CA 1.049 53.145 52.037 0.099 0.000 0.701 327 A CB -0.351 18.729 19.000 0.134 0.000 0.789 327 A HN 0.358 nan 8.150 nan 0.000 0.465 328 L N -0.943 120.292 121.223 0.020 0.000 2.362 328 L HA 0.077 4.422 4.340 0.009 0.000 0.219 328 L C 1.940 178.817 176.870 0.012 0.000 1.134 328 L CA 1.252 56.073 54.840 -0.030 0.000 0.807 328 L CB -1.433 40.506 42.059 -0.200 0.000 0.927 328 L HN 0.656 nan 8.230 nan 0.000 0.447 329 G N -0.440 108.369 108.800 0.015 0.000 2.179 329 G HA2 -0.293 3.672 3.960 0.009 0.000 0.257 329 G HA3 -0.293 3.672 3.960 0.009 0.000 0.257 329 G C 0.404 175.278 174.900 -0.043 0.000 1.010 329 G CA 0.326 45.440 45.100 0.023 0.000 0.736 329 G HN 0.329 nan 8.290 nan 0.000 0.513 330 L N 0.058 121.231 121.223 -0.083 0.000 2.439 330 L HA 0.656 5.001 4.340 0.009 0.000 0.269 330 L C 1.184 177.824 176.870 -0.383 0.000 1.179 330 L CA -0.312 54.394 54.840 -0.223 0.000 0.828 330 L CB 0.635 42.672 42.059 -0.036 0.000 1.106 330 L HN 0.547 nan 8.230 nan 0.000 0.467 331 R N 1.992 122.041 120.500 -0.751 0.000 2.734 331 R HA 0.509 4.854 4.340 0.009 0.000 0.271 331 R C -2.009 174.232 176.300 -0.098 0.000 1.021 331 R CA -0.989 54.874 56.100 -0.395 0.000 0.893 331 R CB 1.970 32.006 30.300 -0.440 0.000 1.244 331 R HN 0.632 nan 8.270 nan 0.000 0.464 332 W N 1.789 123.041 121.300 -0.079 0.000 3.083 332 W HA 0.365 5.030 4.660 0.008 0.000 0.333 332 W C -1.027 175.577 176.519 0.141 0.000 1.217 332 W CA -1.036 56.354 57.345 0.075 0.000 1.170 332 W CB 2.069 31.491 29.460 -0.063 0.000 1.437 332 W HN 0.692 nan 8.180 nan 0.000 0.557 333 Y N 0.938 121.195 120.300 -0.072 0.000 2.300 333 Y HA 0.533 5.088 4.550 0.008 0.000 0.328 333 Y C 0.812 176.959 175.900 0.412 0.000 1.270 333 Y CA 0.125 58.257 58.100 0.054 0.000 1.352 333 Y CB 0.130 38.490 38.460 -0.167 0.000 1.286 333 Y HN 0.356 nan 8.280 nan 0.000 0.536 334 A N 1.848 124.961 122.820 0.487 0.000 1.930 334 A HA 0.051 4.377 4.320 0.009 0.000 0.215 334 A C 0.532 178.504 177.584 0.647 0.000 1.176 334 A CA 0.609 52.962 52.037 0.527 0.000 0.632 334 A CB -0.356 18.797 19.000 0.255 0.000 0.819 334 A HN 0.677 nan 8.150 nan 0.000 0.445 335 L N 1.826 123.390 121.223 0.567 0.000 2.277 335 L HA 0.428 4.773 4.340 0.009 0.000 0.284 335 L C -2.617 174.437 176.870 0.308 0.000 1.028 335 L CA -2.324 52.728 54.840 0.353 0.000 0.835 335 L CB 1.637 43.826 42.059 0.217 0.000 1.215 335 L HN -0.033 nan 8.230 nan 0.000 0.425 336 P HA 0.307 nan 4.420 nan 0.000 0.286 336 P C -1.326 175.890 177.300 -0.140 0.000 1.321 336 P CA -0.247 62.747 63.100 -0.176 0.000 0.790 336 P CB 1.227 32.423 31.700 -0.840 0.000 0.897 337 A N 4.527 127.272 122.820 -0.124 0.000 2.545 337 A HA 0.426 4.751 4.320 0.009 0.000 0.300 337 A C -0.283 177.074 177.584 -0.377 0.000 1.252 337 A CA -0.660 51.230 52.037 -0.245 0.000 0.753 337 A CB 0.707 19.600 19.000 -0.179 0.000 1.144 337 A HN 0.297 nan 8.150 nan 0.000 0.457 338 V N 2.775 122.272 119.914 -0.695 0.000 2.555 338 V HA 0.297 4.422 4.120 0.009 0.000 0.286 338 V C 1.203 176.900 176.094 -0.662 0.000 1.044 338 V CA 1.059 62.929 62.300 -0.718 0.000 1.026 338 V CB 1.186 32.423 31.823 -0.977 0.000 0.981 338 V HN 1.085 nan 8.190 nan 0.000 0.480 339 S N 1.659 117.176 115.700 -0.306 0.000 2.733 339 S HA 0.063 4.538 4.470 0.009 0.000 0.247 339 S C 0.716 175.300 174.600 -0.028 0.000 1.043 339 S CA 0.093 58.197 58.200 -0.159 0.000 1.066 339 S CB -0.376 62.760 63.200 -0.106 0.000 1.045 339 S HN 0.916 nan 8.310 nan 0.000 0.586 340 N N 0.334 119.026 118.700 -0.012 0.000 2.200 340 N HA 0.319 5.064 4.740 0.009 0.000 0.224 340 N C 0.020 175.580 175.510 0.084 0.000 1.179 340 N CA -0.539 52.543 53.050 0.054 0.000 0.877 340 N CB 0.164 38.686 38.487 0.059 0.000 1.072 340 N HN 0.231 nan 8.380 nan 0.000 0.519 341 M N 1.458 121.118 119.600 0.100 0.000 2.274 341 M HA 0.255 4.740 4.480 0.009 0.000 0.344 341 M C -0.421 176.010 176.300 0.218 0.000 1.161 341 M CA -0.704 54.692 55.300 0.159 0.000 1.126 341 M CB 2.256 34.972 32.600 0.194 0.000 1.522 341 M HN 0.175 nan 8.290 nan 0.000 0.461 342 L N 3.698 125.028 121.223 0.179 0.000 2.276 342 L HA 0.389 4.734 4.340 0.009 0.000 0.286 342 L C -1.055 175.929 176.870 0.191 0.000 1.061 342 L CA -0.744 54.196 54.840 0.167 0.000 0.807 342 L CB 0.783 42.895 42.059 0.088 0.000 1.177 342 L HN 0.573 nan 8.230 nan 0.000 0.429 343 L N 5.703 127.046 121.223 0.200 0.000 2.255 343 L HA 0.396 4.742 4.340 0.009 0.000 0.289 343 L C -0.345 176.554 176.870 0.049 0.000 1.046 343 L CA 0.292 55.149 54.840 0.029 0.000 0.816 343 L CB 0.944 43.015 42.059 0.020 0.000 1.197 343 L HN 0.609 nan 8.230 nan 0.000 0.427 344 E N 6.599 126.744 120.200 -0.092 0.000 2.151 344 E HA 0.390 4.745 4.350 0.009 0.000 0.275 344 E C -1.505 175.011 176.600 -0.140 0.000 0.936 344 E CA -0.423 55.934 56.400 -0.072 0.000 0.777 344 E CB 1.085 30.740 29.700 -0.075 0.000 1.108 344 E HN 0.723 nan 8.360 nan 0.000 0.401 345 I N 2.810 123.302 120.570 -0.130 0.000 2.497 345 I HA 0.250 4.425 4.170 0.009 0.000 0.284 345 I C 0.650 176.570 176.117 -0.328 0.000 1.060 345 I CA -0.623 60.480 61.300 -0.330 0.000 1.071 345 I CB 1.928 39.659 38.000 -0.448 0.000 1.216 345 I HN 0.788 nan 8.210 nan 0.000 0.442 346 G N 4.161 112.836 108.800 -0.208 0.000 2.305 346 G HA2 -0.098 3.868 3.960 0.009 0.000 0.287 346 G HA3 -0.098 3.868 3.960 0.009 0.000 0.287 346 G C 1.027 176.009 174.900 0.136 0.000 1.036 346 G CA 0.703 45.847 45.100 0.074 0.000 0.887 346 G HN 1.530 nan 8.290 nan 0.000 0.505 347 G N -1.687 107.137 108.800 0.040 0.000 2.320 347 G HA2 -0.254 3.711 3.960 0.009 0.000 0.242 347 G HA3 -0.254 3.711 3.960 0.009 0.000 0.242 347 G C 0.646 175.511 174.900 -0.059 0.000 1.033 347 G CA 0.463 45.581 45.100 0.030 0.000 0.620 347 G HN 1.411 nan 8.290 nan 0.000 0.517 348 L N 1.155 122.289 121.223 -0.149 0.000 2.453 348 L HA 0.482 4.827 4.340 0.009 0.000 0.272 348 L C 0.399 177.076 176.870 -0.321 0.000 1.182 348 L CA 0.176 54.810 54.840 -0.343 0.000 0.858 348 L CB 0.633 42.373 42.059 -0.532 0.000 1.120 348 L HN 0.244 nan 8.230 nan 0.000 0.474 349 E N 2.955 122.916 120.200 -0.397 0.000 2.155 349 E HA 0.339 4.694 4.350 0.009 0.000 0.264 349 E C -1.394 174.982 176.600 -0.374 0.000 0.886 349 E CA -0.407 55.841 56.400 -0.253 0.000 0.752 349 E CB 1.338 30.960 29.700 -0.130 0.000 1.133 349 E HN 0.267 nan 8.360 nan 0.000 0.414 350 F N 2.193 122.117 119.950 -0.043 0.000 2.334 350 F HA 0.089 4.622 4.527 0.010 0.000 0.365 350 F C 1.632 177.469 175.800 0.062 0.000 1.124 350 F CA -0.451 57.551 58.000 0.003 0.000 1.166 350 F CB 0.927 39.914 39.000 -0.021 0.000 1.355 350 F HN 0.431 nan 8.300 nan 0.000 0.532 351 S N 1.547 117.352 115.700 0.175 0.000 2.447 351 S HA 0.163 4.638 4.470 0.009 0.000 0.233 351 S C 0.846 175.572 174.600 0.210 0.000 1.006 351 S CA 0.363 58.660 58.200 0.161 0.000 0.957 351 S CB 0.007 63.281 63.200 0.124 0.000 0.773 351 S HN 0.496 nan 8.310 nan 0.000 0.507 352 A N 0.496 123.482 122.820 0.277 0.000 2.363 352 A HA 0.835 5.160 4.320 0.009 0.000 0.296 352 A C -0.185 177.646 177.584 0.411 0.000 1.237 352 A CA -0.203 52.016 52.037 0.303 0.000 0.773 352 A CB 0.961 20.105 19.000 0.240 0.000 1.153 352 A HN 1.026 nan 8.150 nan 0.000 0.473 353 A N 4.261 127.277 122.820 0.327 0.000 3.277 353 A HA 0.629 4.954 4.320 0.009 0.000 0.281 353 A C -3.042 174.694 177.584 0.252 0.000 1.179 353 A CA -0.938 51.259 52.037 0.267 0.000 0.879 353 A CB 0.383 19.519 19.000 0.227 0.000 1.374 353 A HN 0.513 nan 8.150 nan 0.000 0.590 354 P HA 0.414 nan 4.420 nan 0.000 0.268 354 P C -0.697 176.617 177.300 0.023 0.000 1.205 354 P CA 0.442 63.515 63.100 -0.044 0.000 0.771 354 P CB 0.267 31.884 31.700 -0.138 0.000 0.858 355 F N -0.308 119.580 119.950 -0.103 0.000 2.603 355 F HA 0.792 5.323 4.527 0.008 0.000 0.317 355 F C -0.588 175.135 175.800 -0.129 0.000 1.066 355 F CA -1.161 56.788 58.000 -0.087 0.000 0.941 355 F CB 1.707 40.539 39.000 -0.279 0.000 1.291 355 F HN 0.412 nan 8.300 nan 0.000 0.472 356 S N 0.290 116.062 115.700 0.119 0.000 2.556 356 S HA 0.935 5.410 4.470 0.009 0.000 0.271 356 S C -0.795 173.757 174.600 -0.081 0.000 1.135 356 S CA -0.151 58.054 58.200 0.008 0.000 0.858 356 S CB 1.462 64.762 63.200 0.167 0.000 1.114 356 S HN 1.493 nan 8.310 nan 0.000 0.468 357 G N 0.099 108.807 108.800 -0.154 0.000 3.366 357 G HA2 0.740 4.705 3.960 0.009 0.000 0.179 357 G HA3 0.740 4.705 3.960 0.009 0.000 0.179 357 G C -1.482 173.416 174.900 -0.004 0.000 1.143 357 G CA -0.304 44.642 45.100 -0.256 0.000 0.810 357 G HN 1.150 nan 8.290 nan 0.000 0.697 358 W N -1.486 119.818 121.300 0.007 0.000 3.029 358 W HA 0.813 5.477 4.660 0.007 0.000 0.339 358 W C -1.637 174.878 176.519 -0.007 0.000 1.198 358 W CA -2.146 55.222 57.345 0.039 0.000 1.148 358 W CB 0.450 29.979 29.460 0.114 0.000 1.451 358 W HN 0.398 nan 8.180 nan 0.000 0.564 359 Y N 2.559 123.052 120.300 0.321 0.000 2.397 359 Y HA 0.243 4.799 4.550 0.009 0.000 0.335 359 Y C 0.936 176.906 175.900 0.117 0.000 1.213 359 Y CA -0.395 57.770 58.100 0.109 0.000 1.391 359 Y CB 1.024 39.445 38.460 -0.065 0.000 1.293 359 Y HN 0.424 nan 8.280 nan 0.000 0.557 360 M N 2.109 121.852 119.600 0.239 0.000 2.233 360 M HA 0.170 4.655 4.480 0.009 0.000 0.355 360 M C 1.102 177.413 176.300 0.018 0.000 1.191 360 M CA -0.198 55.181 55.300 0.132 0.000 1.101 360 M CB 1.103 33.756 32.600 0.088 0.000 1.592 360 M HN 0.856 nan 8.290 nan 0.000 0.461 361 S N 1.094 116.764 115.700 -0.050 0.000 2.400 361 S HA -0.163 4.312 4.470 0.009 0.000 0.232 361 S C 1.531 176.006 174.600 -0.210 0.000 1.025 361 S CA 1.897 59.987 58.200 -0.183 0.000 0.993 361 S CB -1.229 61.900 63.200 -0.119 0.000 0.808 361 S HN 0.928 nan 8.310 nan 0.000 0.478 362 T N 0.369 114.829 114.554 -0.156 0.000 2.881 362 T HA -0.068 4.287 4.350 0.009 0.000 0.270 362 T C 1.566 176.132 174.700 -0.223 0.000 1.068 362 T CA 1.313 63.276 62.100 -0.229 0.000 1.131 362 T CB -0.652 68.037 68.868 -0.298 0.000 0.871 362 T HN 0.589 nan 8.240 nan 0.000 0.479 363 E N 0.881 120.978 120.200 -0.171 0.000 2.085 363 E HA -0.068 4.287 4.350 0.009 0.000 0.194 363 E C 2.037 178.427 176.600 -0.350 0.000 0.994 363 E CA 1.487 57.800 56.400 -0.145 0.000 0.801 363 E CB -0.310 29.438 29.700 0.079 0.000 0.743 363 E HN 0.618 nan 8.360 nan 0.000 0.453 364 I N -0.154 120.077 120.570 -0.566 0.000 2.364 364 I HA -0.031 4.144 4.170 0.009 0.000 0.241 364 I C 2.565 178.347 176.117 -0.558 0.000 1.082 364 I CA 0.862 61.634 61.300 -0.880 0.000 1.401 364 I CB -0.439 36.899 38.000 -1.104 0.000 1.126 364 I HN 0.089 nan 8.210 nan 0.000 0.429 365 G N 0.231 108.804 108.800 -0.379 0.000 2.408 365 G HA2 -0.149 3.816 3.960 0.009 0.000 0.217 365 G HA3 -0.149 3.816 3.960 0.009 0.000 0.217 365 G C 1.615 176.411 174.900 -0.174 0.000 1.150 365 G CA 1.456 46.423 45.100 -0.222 0.000 0.776 365 G HN 0.294 nan 8.290 nan 0.000 0.542 366 T N 0.002 114.433 114.554 -0.205 0.000 2.980 366 T HA 0.102 4.457 4.350 0.009 0.000 0.239 366 T C 2.525 177.129 174.700 -0.159 0.000 1.011 366 T CA 0.252 62.251 62.100 -0.168 0.000 1.171 366 T CB 0.081 68.832 68.868 -0.195 0.000 0.873 366 T HN 0.011 nan 8.240 nan 0.000 0.431 367 R N 2.030 122.418 120.500 -0.186 0.000 2.055 367 R HA 0.161 4.506 4.340 0.009 0.000 0.228 367 R C 2.154 178.361 176.300 -0.155 0.000 1.143 367 R CA 1.036 57.040 56.100 -0.160 0.000 0.945 367 R CB -1.147 29.067 30.300 -0.143 0.000 0.841 367 R HN 0.327 nan 8.270 nan 0.000 0.429 368 N N 0.963 119.528 118.700 -0.224 0.000 2.188 368 N HA -0.068 4.678 4.740 0.009 0.000 0.184 368 N C 1.959 177.458 175.510 -0.018 0.000 1.018 368 N CA 1.004 53.944 53.050 -0.184 0.000 0.858 368 N CB -0.129 37.966 38.487 -0.653 0.000 0.989 368 N HN 0.198 nan 8.380 nan 0.000 0.426 369 L N -0.768 120.385 121.223 -0.116 0.000 2.298 369 L HA 0.090 4.435 4.340 0.009 0.000 0.209 369 L C 1.526 178.443 176.870 0.078 0.000 1.084 369 L CA 0.427 55.285 54.840 0.030 0.000 0.816 369 L CB 0.141 42.178 42.059 -0.037 0.000 0.967 369 L HN 0.141 nan 8.230 nan 0.000 0.460 370 C N -1.569 117.733 119.300 0.004 0.000 2.865 370 C HA 0.147 4.612 4.460 0.009 0.000 0.280 370 C C 0.719 175.706 174.990 -0.004 0.000 1.255 370 C CA -0.914 58.112 59.018 0.014 0.000 1.705 370 C CB -0.317 27.416 27.740 -0.012 0.000 2.080 370 C HN 0.308 nan 8.230 nan 0.000 0.591 371 D N 2.566 122.933 120.400 -0.055 0.000 2.525 371 D HA 0.047 4.692 4.640 0.009 0.000 0.235 371 D C -1.435 174.854 176.300 -0.018 0.000 1.137 371 D CA -0.949 52.997 54.000 -0.090 0.000 0.868 371 D CB 0.546 41.129 40.800 -0.361 0.000 1.180 371 D HN 0.160 nan 8.370 nan 0.000 0.465 372 P HA -0.140 nan 4.420 nan 0.000 0.219 372 P C 0.746 178.136 177.300 0.150 0.000 1.146 372 P CA 1.239 64.420 63.100 0.135 0.000 0.808 372 P CB 0.014 31.806 31.700 0.154 0.000 0.779 373 H N -3.147 115.932 119.070 0.016 0.000 2.549 373 H HA 0.343 4.905 4.556 0.009 0.000 0.279 373 H C 1.033 176.363 175.328 0.003 0.000 1.018 373 H CA -0.117 55.935 56.048 0.008 0.000 1.175 373 H CB 0.080 29.847 29.762 0.008 0.000 1.485 373 H HN -0.027 nan 8.280 nan 0.000 0.543 374 R N 0.030 120.418 120.500 -0.187 0.000 2.647 374 R HA 0.185 4.530 4.340 0.009 0.000 0.124 374 R C 1.223 177.470 176.300 -0.088 0.000 1.294 374 R CA -0.601 55.420 56.100 -0.132 0.000 1.060 374 R CB -0.845 29.401 30.300 -0.089 0.000 1.282 374 R HN 0.111 nan 8.270 nan 0.000 0.430 375 Y N 1.472 121.796 120.300 0.040 0.000 2.439 375 Y HA -0.015 4.541 4.550 0.009 0.000 0.292 375 Y C 0.732 176.665 175.900 0.055 0.000 1.130 375 Y CA 1.215 59.356 58.100 0.068 0.000 1.254 375 Y CB -0.133 38.411 38.460 0.139 0.000 1.000 375 Y HN 0.547 nan 8.280 nan 0.000 0.554 376 N N 0.840 119.637 118.700 0.161 0.000 2.727 376 N HA -0.217 4.528 4.740 0.009 0.000 0.251 376 N C 0.417 176.011 175.510 0.141 0.000 1.040 376 N CA 0.378 53.499 53.050 0.118 0.000 0.712 376 N CB -1.060 37.479 38.487 0.087 0.000 0.912 376 N HN 0.615 nan 8.380 nan 0.000 0.545 377 I N -3.341 117.323 120.570 0.157 0.000 3.883 377 I HA 0.040 4.215 4.170 0.009 0.000 0.326 377 I C 1.800 178.013 176.117 0.160 0.000 1.283 377 I CA -0.458 60.933 61.300 0.152 0.000 1.161 377 I CB -0.007 38.084 38.000 0.151 0.000 1.012 377 I HN 0.076 nan 8.210 nan 0.000 0.421 378 L N 1.736 123.064 121.223 0.175 0.000 1.997 378 L HA -0.260 4.086 4.340 0.009 0.000 0.216 378 L C 2.607 179.683 176.870 0.344 0.000 1.074 378 L CA 2.054 57.033 54.840 0.232 0.000 0.763 378 L CB -1.075 41.095 42.059 0.185 0.000 0.890 378 L HN 0.463 nan 8.230 nan 0.000 0.434 379 E N -1.076 119.320 120.200 0.327 0.000 2.077 379 E HA -0.226 4.129 4.350 0.009 0.000 0.193 379 E C 1.783 178.419 176.600 0.060 0.000 0.989 379 E CA 1.255 57.774 56.400 0.197 0.000 0.800 379 E CB 0.066 29.827 29.700 0.100 0.000 0.746 379 E HN 0.513 nan 8.360 nan 0.000 0.452 380 D N -0.090 120.349 120.400 0.064 0.000 2.104 380 D HA -0.149 4.496 4.640 0.009 0.000 0.194 380 D C 2.048 178.346 176.300 -0.003 0.000 0.994 380 D CA 0.983 54.988 54.000 0.008 0.000 0.830 380 D CB -0.210 40.604 40.800 0.024 0.000 0.959 380 D HN 0.093 nan 8.370 nan 0.000 0.452 381 V N 1.365 121.332 119.914 0.088 0.000 2.427 381 V HA -0.188 3.937 4.120 0.009 0.000 0.248 381 V C 2.500 178.679 176.094 0.142 0.000 1.051 381 V CA 1.678 64.076 62.300 0.164 0.000 1.048 381 V CB -0.698 31.300 31.823 0.292 0.000 0.666 381 V HN 0.171 nan 8.190 nan 0.000 0.456 382 A N -0.291 122.624 122.820 0.158 0.000 1.930 382 A HA -0.123 4.202 4.320 0.009 0.000 0.217 382 A C 2.385 179.952 177.584 -0.029 0.000 1.175 382 A CA 1.757 53.881 52.037 0.145 0.000 0.627 382 A CB -0.586 18.602 19.000 0.313 0.000 0.815 382 A HN 0.321 nan 8.150 nan 0.000 0.443 383 V N -0.673 119.175 119.914 -0.110 0.000 2.332 383 V HA -0.336 3.789 4.120 0.009 0.000 0.248 383 V C 2.613 178.557 176.094 -0.249 0.000 1.055 383 V CA 2.125 64.318 62.300 -0.178 0.000 1.038 383 V CB -1.023 30.695 31.823 -0.174 0.000 0.651 383 V HN 0.718 nan 8.190 nan 0.000 0.450 384 C N -0.560 118.521 119.300 -0.365 0.000 2.422 384 C HA -0.117 4.348 4.460 0.009 0.000 0.279 384 C C 2.627 177.203 174.990 -0.689 0.000 1.305 384 C CA 0.910 59.452 59.018 -0.794 0.000 1.757 384 C CB -1.009 25.879 27.740 -1.421 0.000 1.962 384 C HN 0.530 nan 8.230 nan 0.000 0.499 385 M N -0.125 119.336 119.600 -0.230 0.000 2.595 385 M HA 0.022 4.507 4.480 0.009 0.000 0.248 385 M C 0.646 176.948 176.300 0.002 0.000 1.119 385 M CA 0.983 56.319 55.300 0.059 0.000 1.079 385 M CB -0.451 32.270 32.600 0.202 0.000 1.472 385 M HN 0.329 nan 8.290 nan 0.000 0.501 386 D N 0.954 121.302 120.400 -0.087 0.000 2.800 386 D HA -0.148 4.498 4.640 0.009 0.000 0.232 386 D C -0.742 175.535 176.300 -0.039 0.000 1.137 386 D CA 0.286 54.240 54.000 -0.076 0.000 0.718 386 D CB -0.818 39.944 40.800 -0.062 0.000 1.084 386 D HN 0.303 nan 8.370 nan 0.000 0.432 387 L N -0.129 121.080 121.223 -0.024 0.000 2.456 387 L HA 0.304 4.649 4.340 0.009 0.000 0.257 387 L C 0.976 177.799 176.870 -0.079 0.000 1.162 387 L CA -0.533 54.312 54.840 0.008 0.000 0.808 387 L CB 0.412 42.538 42.059 0.113 0.000 1.136 387 L HN 0.070 nan 8.230 nan 0.000 0.466 388 D N 0.496 120.869 120.400 -0.045 0.000 2.402 388 D HA 0.009 4.654 4.640 0.009 0.000 0.235 388 D C 1.023 177.149 176.300 -0.289 0.000 1.226 388 D CA -0.179 53.754 54.000 -0.111 0.000 0.918 388 D CB 0.737 41.523 40.800 -0.023 0.000 1.043 388 D HN 0.586 nan 8.370 nan 0.000 0.506 389 T N 0.820 115.018 114.554 -0.595 0.000 3.194 389 T HA 0.074 4.429 4.350 0.009 0.000 0.251 389 T C 1.500 175.824 174.700 -0.628 0.000 1.132 389 T CA 0.041 61.363 62.100 -1.296 0.000 1.028 389 T CB 0.071 68.124 68.868 -1.359 0.000 0.976 389 T HN 0.116 nan 8.240 nan 0.000 0.535 390 R N 0.636 120.975 120.500 -0.267 0.000 2.297 390 R HA 0.280 4.625 4.340 0.009 0.000 0.197 390 R C 0.580 176.899 176.300 0.032 0.000 0.943 390 R CA 0.337 56.380 56.100 -0.094 0.000 1.038 390 R CB 0.374 30.629 30.300 -0.074 0.000 0.957 390 R HN 0.388 nan 8.270 nan 0.000 0.484 391 T N -1.598 113.025 114.554 0.114 0.000 3.032 391 T HA 0.107 4.462 4.350 0.009 0.000 0.312 391 T C 1.057 175.941 174.700 0.306 0.000 1.078 391 T CA -0.419 61.783 62.100 0.171 0.000 1.028 391 T CB 1.361 70.290 68.868 0.101 0.000 1.091 391 T HN 0.238 nan 8.240 nan 0.000 0.457 392 T N 1.311 116.000 114.554 0.224 0.000 2.759 392 T HA -0.130 4.226 4.350 0.009 0.000 0.269 392 T C 2.062 176.819 174.700 0.094 0.000 1.042 392 T CA 1.842 64.028 62.100 0.143 0.000 1.140 392 T CB -0.579 68.325 68.868 0.060 0.000 0.864 392 T HN 0.711 nan 8.240 nan 0.000 0.455 393 S N 1.727 117.486 115.700 0.099 0.000 2.607 393 S HA 0.028 4.503 4.470 0.009 0.000 0.224 393 S C 2.047 176.696 174.600 0.082 0.000 0.969 393 S CA 0.560 58.800 58.200 0.065 0.000 0.927 393 S CB -0.742 62.488 63.200 0.050 0.000 0.772 393 S HN 0.738 nan 8.310 nan 0.000 0.533 394 S N 1.739 117.526 115.700 0.144 0.000 2.561 394 S HA 0.185 4.661 4.470 0.009 0.000 0.225 394 S C 1.036 175.719 174.600 0.139 0.000 0.977 394 S CA 0.286 58.580 58.200 0.157 0.000 0.926 394 S CB -1.045 62.285 63.200 0.216 0.000 0.769 394 S HN 0.667 nan 8.310 nan 0.000 0.533 395 L N 0.608 121.875 121.223 0.074 0.000 3.843 395 L HA -0.191 4.154 4.340 0.009 0.000 0.411 395 L C 1.725 178.600 176.870 0.007 0.000 1.205 395 L CA 0.797 55.624 54.840 -0.021 0.000 0.945 395 L CB -2.557 39.501 42.059 -0.003 0.000 1.929 395 L HN 0.751 nan 8.230 nan 0.000 0.934 396 W N 0.230 121.542 121.300 0.020 0.000 2.342 396 W HA -0.173 4.492 4.660 0.009 0.000 0.297 396 W C 1.755 178.293 176.519 0.031 0.000 1.213 396 W CA 1.421 58.781 57.345 0.025 0.000 1.251 396 W CB -0.728 28.744 29.460 0.020 0.000 1.136 396 W HN 0.262 nan 8.180 nan 0.000 0.526 397 K N 1.037 120.979 120.400 -0.764 0.000 2.057 397 K HA -0.168 4.158 4.320 0.009 0.000 0.207 397 K C 1.523 177.976 176.600 -0.246 0.000 1.049 397 K CA 2.386 58.265 56.287 -0.680 0.000 0.931 397 K CB -0.369 31.581 32.500 -0.917 0.000 0.714 397 K HN 0.072 nan 8.250 nan 0.000 0.440 398 D N 0.583 120.866 120.400 -0.195 0.000 2.144 398 D HA -0.117 4.528 4.640 0.009 0.000 0.200 398 D C 1.635 177.925 176.300 -0.017 0.000 0.978 398 D CA 1.142 55.086 54.000 -0.093 0.000 0.833 398 D CB 0.047 40.801 40.800 -0.076 0.000 0.961 398 D HN 0.125 nan 8.370 nan 0.000 0.470 399 K N 0.404 120.821 120.400 0.027 0.000 2.062 399 K HA 0.056 4.381 4.320 0.009 0.000 0.205 399 K C 2.182 178.846 176.600 0.107 0.000 1.051 399 K CA 1.006 57.339 56.287 0.077 0.000 0.941 399 K CB -0.079 32.487 32.500 0.111 0.000 0.719 399 K HN 0.091 nan 8.250 nan 0.000 0.440 400 A N 1.644 124.547 122.820 0.139 0.000 1.873 400 A HA -0.066 4.259 4.320 0.009 0.000 0.215 400 A C 2.401 180.071 177.584 0.142 0.000 1.186 400 A CA 1.674 53.823 52.037 0.187 0.000 0.616 400 A CB -0.694 18.456 19.000 0.251 0.000 0.823 400 A HN 0.304 nan 8.150 nan 0.000 0.442 401 A N -0.420 122.444 122.820 0.073 0.000 1.917 401 A HA -0.095 4.230 4.320 0.009 0.000 0.219 401 A C 2.246 179.847 177.584 0.027 0.000 1.182 401 A CA 2.028 54.083 52.037 0.030 0.000 0.633 401 A CB -1.083 17.897 19.000 -0.033 0.000 0.819 401 A HN 0.419 nan 8.150 nan 0.000 0.448 402 V N 0.282 120.217 119.914 0.035 0.000 2.287 402 V HA -0.228 3.897 4.120 0.009 0.000 0.248 402 V C 2.594 178.723 176.094 0.059 0.000 1.053 402 V CA 2.232 64.558 62.300 0.043 0.000 1.027 402 V CB -0.708 31.146 31.823 0.053 0.000 0.646 402 V HN 0.544 nan 8.190 nan 0.000 0.447 403 E N -0.136 120.121 120.200 0.094 0.000 2.106 403 E HA -0.132 4.223 4.350 0.009 0.000 0.192 403 E C 2.107 178.740 176.600 0.056 0.000 0.984 403 E CA 1.188 57.663 56.400 0.125 0.000 0.806 403 E CB -0.329 29.434 29.700 0.105 0.000 0.750 403 E HN 0.592 nan 8.360 nan 0.000 0.458 404 I N 1.656 122.291 120.570 0.108 0.000 2.226 404 I HA -0.261 3.914 4.170 0.009 0.000 0.245 404 I C 2.159 178.271 176.117 -0.008 0.000 1.100 404 I CA 0.878 62.251 61.300 0.122 0.000 1.374 404 I CB -0.330 37.798 38.000 0.214 0.000 1.057 404 I HN 0.073 nan 8.210 nan 0.000 0.413 405 N N 0.710 119.397 118.700 -0.022 0.000 2.120 405 N HA -0.190 4.555 4.740 0.009 0.000 0.188 405 N C 1.920 177.394 175.510 -0.061 0.000 1.024 405 N CA 1.294 54.309 53.050 -0.058 0.000 0.852 405 N CB -0.194 38.264 38.487 -0.048 0.000 1.003 405 N HN 0.215 nan 8.380 nan 0.000 0.424 406 L N 1.381 122.566 121.223 -0.064 0.000 2.141 406 L HA 0.016 4.361 4.340 0.009 0.000 0.209 406 L C 2.202 178.946 176.870 -0.210 0.000 1.094 406 L CA 1.156 55.923 54.840 -0.122 0.000 0.763 406 L CB -0.580 41.386 42.059 -0.155 0.000 0.908 406 L HN 0.032 nan 8.230 nan 0.000 0.437 407 A N -1.188 121.468 122.820 -0.272 0.000 1.898 407 A HA -0.117 4.208 4.320 0.009 0.000 0.216 407 A C 2.239 179.761 177.584 -0.103 0.000 1.181 407 A CA 1.826 53.651 52.037 -0.353 0.000 0.620 407 A CB -0.984 17.522 19.000 -0.823 0.000 0.819 407 A HN 0.273 nan 8.150 nan 0.000 0.442 408 V N -0.017 119.854 119.914 -0.072 0.000 2.295 408 V HA -0.266 3.859 4.120 0.009 0.000 0.246 408 V C 2.581 178.683 176.094 0.013 0.000 1.049 408 V CA 2.034 64.322 62.300 -0.020 0.000 1.024 408 V CB -0.814 30.910 31.823 -0.165 0.000 0.648 408 V HN 0.561 nan 8.190 nan 0.000 0.447 409 L N -0.492 120.707 121.223 -0.039 0.000 1.989 409 L HA -0.255 4.090 4.340 0.009 0.000 0.211 409 L C 2.634 179.537 176.870 0.055 0.000 1.071 409 L CA 2.393 57.229 54.840 -0.007 0.000 0.749 409 L CB -0.840 41.211 42.059 -0.013 0.000 0.890 409 L HN 0.489 nan 8.230 nan 0.000 0.431 410 H N -0.603 118.426 119.070 -0.067 0.000 2.352 410 H HA -0.156 4.406 4.556 0.009 0.000 0.299 410 H C 2.291 177.609 175.328 -0.017 0.000 1.097 410 H CA 2.034 58.034 56.048 -0.080 0.000 1.311 410 H CB 0.003 29.651 29.762 -0.190 0.000 1.377 410 H HN 0.192 nan 8.280 nan 0.000 0.504 411 S N -0.460 115.201 115.700 -0.066 0.000 2.368 411 S HA -0.089 4.386 4.470 0.009 0.000 0.224 411 S C 1.855 176.427 174.600 -0.047 0.000 1.029 411 S CA 1.101 59.246 58.200 -0.092 0.000 0.988 411 S CB -0.394 62.843 63.200 0.062 0.000 0.838 411 S HN 0.326 nan 8.310 nan 0.000 0.462 412 F N 2.097 121.983 119.950 -0.106 0.000 2.146 412 F HA -0.071 4.461 4.527 0.008 0.000 0.298 412 F C 2.633 178.380 175.800 -0.090 0.000 1.096 412 F CA 0.992 58.954 58.000 -0.063 0.000 1.275 412 F CB -0.611 38.377 39.000 -0.020 0.000 1.008 412 F HN 0.207 nan 8.300 nan 0.000 0.480 413 Q N -0.274 119.561 119.800 0.060 0.000 2.050 413 Q HA -0.220 4.125 4.340 0.009 0.000 0.202 413 Q C 2.289 178.228 176.000 -0.101 0.000 0.980 413 Q CA 1.671 57.457 55.803 -0.027 0.000 0.840 413 Q CB -0.585 28.132 28.738 -0.035 0.000 0.898 413 Q HN 0.384 nan 8.270 nan 0.000 0.424 414 L N 0.501 121.599 121.223 -0.208 0.000 2.013 414 L HA -0.190 4.156 4.340 0.009 0.000 0.212 414 L C 2.013 178.798 176.870 -0.142 0.000 1.073 414 L CA 1.958 56.669 54.840 -0.215 0.000 0.753 414 L CB -0.381 41.471 42.059 -0.344 0.000 0.890 414 L HN 0.160 nan 8.230 nan 0.000 0.432 415 A N -1.490 121.241 122.820 -0.148 0.000 2.235 415 A HA -0.018 4.308 4.320 0.009 0.000 0.208 415 A C 0.814 178.335 177.584 -0.107 0.000 1.172 415 A CA 0.241 52.196 52.037 -0.136 0.000 0.786 415 A CB -0.310 18.572 19.000 -0.196 0.000 0.804 415 A HN 0.464 nan 8.150 nan 0.000 0.479 416 K N -1.070 119.281 120.400 -0.082 0.000 3.096 416 K HA -0.131 4.194 4.320 0.009 0.000 0.266 416 K C -0.620 175.954 176.600 -0.044 0.000 1.043 416 K CA 0.800 57.053 56.287 -0.056 0.000 0.758 416 K CB -2.612 29.855 32.500 -0.056 0.000 1.260 416 K HN 0.294 nan 8.250 nan 0.000 0.481 417 V N 1.284 121.184 119.914 -0.023 0.000 2.398 417 V HA 0.148 4.274 4.120 0.009 0.000 0.286 417 V C 0.878 177.068 176.094 0.160 0.000 1.026 417 V CA -0.634 61.688 62.300 0.037 0.000 0.868 417 V CB 1.907 33.680 31.823 -0.083 0.000 0.982 417 V HN 0.268 nan 8.190 nan 0.000 0.443 418 T N 6.484 121.086 114.554 0.079 0.000 2.866 418 T HA 0.331 4.686 4.350 0.009 0.000 0.293 418 T C -0.257 174.520 174.700 0.128 0.000 1.005 418 T CA 1.002 63.073 62.100 -0.048 0.000 1.162 418 T CB -0.090 68.605 68.868 -0.288 0.000 0.968 418 T HN 0.555 nan 8.240 nan 0.000 0.530 419 I N 2.790 123.374 120.570 0.024 0.000 2.908 419 I HA 0.656 4.831 4.170 0.009 0.000 0.300 419 I C -1.543 174.606 176.117 0.052 0.000 1.385 419 I CA -0.901 60.449 61.300 0.084 0.000 1.004 419 I CB 2.002 39.977 38.000 -0.042 0.000 1.309 419 I HN 0.438 nan 8.210 nan 0.000 0.449 420 V N 5.083 125.087 119.914 0.151 0.000 2.709 420 V HA 0.513 4.639 4.120 0.009 0.000 0.308 420 V C -1.222 174.928 176.094 0.093 0.000 1.062 420 V CA -0.306 62.077 62.300 0.138 0.000 0.901 420 V CB 2.176 34.159 31.823 0.267 0.000 1.003 420 V HN 0.896 nan 8.190 nan 0.000 0.425 421 D N 3.925 124.357 120.400 0.054 0.000 2.358 421 D HA 0.171 4.816 4.640 0.009 0.000 0.244 421 D C 1.227 177.530 176.300 0.005 0.000 1.163 421 D CA 0.217 54.235 54.000 0.030 0.000 0.945 421 D CB 0.453 41.241 40.800 -0.019 0.000 1.152 421 D HN 0.731 nan 8.370 nan 0.000 0.451 422 H N -0.351 118.640 119.070 -0.132 0.000 2.491 422 H HA -0.102 4.459 4.556 0.009 0.000 0.290 422 H C 0.936 176.137 175.328 -0.213 0.000 1.050 422 H CA 1.148 57.080 56.048 -0.193 0.000 1.309 422 H CB -0.529 29.068 29.762 -0.275 0.000 1.392 422 H HN 0.508 nan 8.280 nan 0.000 0.554 423 H N 1.213 120.097 119.070 -0.311 0.000 2.307 423 H HA 0.151 4.712 4.556 0.008 0.000 0.303 423 H C 2.489 177.798 175.328 -0.032 0.000 1.073 423 H CA 1.385 57.337 56.048 -0.160 0.000 1.338 423 H CB -0.309 29.329 29.762 -0.207 0.000 1.389 423 H HN 0.498 nan 8.280 nan 0.000 0.503 424 A N 1.417 124.291 122.820 0.091 0.000 1.930 424 A HA -0.038 4.287 4.320 0.009 0.000 0.217 424 A C 2.683 180.338 177.584 0.118 0.000 1.175 424 A CA 1.578 53.673 52.037 0.096 0.000 0.627 424 A CB -0.772 18.276 19.000 0.079 0.000 0.815 424 A HN 0.425 nan 8.150 nan 0.000 0.443 425 A N -0.027 122.862 122.820 0.115 0.000 1.865 425 A HA -0.149 4.176 4.320 0.009 0.000 0.217 425 A C 2.482 180.161 177.584 0.159 0.000 1.191 425 A CA 2.768 54.890 52.037 0.142 0.000 0.623 425 A CB -1.488 17.582 19.000 0.116 0.000 0.826 425 A HN 0.758 nan 8.150 nan 0.000 0.444 426 T N -2.768 111.862 114.554 0.128 0.000 2.821 426 T HA -0.072 4.283 4.350 0.009 0.000 0.267 426 T C 1.702 176.529 174.700 0.212 0.000 1.046 426 T CA 1.315 63.514 62.100 0.165 0.000 1.139 426 T CB -0.773 68.160 68.868 0.109 0.000 0.871 426 T HN 0.046 nan 8.240 nan 0.000 0.454 427 V N 2.854 122.867 119.914 0.166 0.000 2.287 427 V HA -0.184 3.941 4.120 0.009 0.000 0.248 427 V C 3.194 179.379 176.094 0.151 0.000 1.053 427 V CA 2.272 64.660 62.300 0.148 0.000 1.027 427 V CB -0.916 30.976 31.823 0.114 0.000 0.646 427 V HN 0.817 nan 8.190 nan 0.000 0.447 428 S N -0.806 114.992 115.700 0.164 0.000 2.453 428 S HA -0.144 4.331 4.470 0.009 0.000 0.231 428 S C 1.877 176.604 174.600 0.211 0.000 1.005 428 S CA 1.096 59.394 58.200 0.163 0.000 0.949 428 S CB -0.637 62.657 63.200 0.157 0.000 0.774 428 S HN 0.538 nan 8.310 nan 0.000 0.510 429 F N 2.114 122.129 119.950 0.109 0.000 2.325 429 F HA 0.170 4.702 4.527 0.008 0.000 0.299 429 F C 2.132 178.024 175.800 0.154 0.000 1.090 429 F CA 1.007 59.085 58.000 0.130 0.000 1.392 429 F CB -0.244 38.811 39.000 0.092 0.000 1.053 429 F HN 0.115 nan 8.300 nan 0.000 0.521 430 M N 0.021 119.692 119.600 0.119 0.000 2.229 430 M HA -0.120 4.365 4.480 0.009 0.000 0.264 430 M C 2.135 178.413 176.300 -0.037 0.000 1.063 430 M CA 1.309 56.625 55.300 0.028 0.000 1.114 430 M CB -1.039 31.627 32.600 0.109 0.000 1.387 430 M HN 0.091 nan 8.290 nan 0.000 0.420 431 K N -0.199 120.209 120.400 0.013 0.000 2.103 431 K HA -0.172 4.153 4.320 0.009 0.000 0.204 431 K C 1.928 178.513 176.600 -0.026 0.000 1.052 431 K CA 1.558 57.850 56.287 0.008 0.000 0.945 431 K CB -0.513 32.015 32.500 0.047 0.000 0.722 431 K HN 0.348 nan 8.250 nan 0.000 0.443 432 H N 0.092 119.081 119.070 -0.135 0.000 2.353 432 H HA 0.006 4.568 4.556 0.008 0.000 0.300 432 H C 1.642 176.814 175.328 -0.260 0.000 1.090 432 H CA 2.113 58.054 56.048 -0.178 0.000 1.327 432 H CB -0.131 29.508 29.762 -0.205 0.000 1.383 432 H HN 0.166 nan 8.280 nan 0.000 0.508 433 L N -0.211 120.718 121.223 -0.489 0.000 2.042 433 L HA -0.177 4.168 4.340 0.009 0.000 0.210 433 L C 2.313 179.021 176.870 -0.271 0.000 1.076 433 L CA 1.903 56.483 54.840 -0.433 0.000 0.749 433 L CB -0.486 41.378 42.059 -0.325 0.000 0.893 433 L HN 0.396 nan 8.230 nan 0.000 0.432 434 D N -0.182 120.109 120.400 -0.182 0.000 2.117 434 D HA -0.192 4.454 4.640 0.009 0.000 0.197 434 D C 1.920 178.147 176.300 -0.123 0.000 0.987 434 D CA 1.121 55.051 54.000 -0.116 0.000 0.829 434 D CB 0.106 40.866 40.800 -0.066 0.000 0.961 434 D HN 0.166 nan 8.370 nan 0.000 0.460 435 N N 0.413 119.025 118.700 -0.147 0.000 2.120 435 N HA -0.128 4.617 4.740 0.009 0.000 0.188 435 N C 1.534 176.959 175.510 -0.143 0.000 1.024 435 N CA 0.866 53.848 53.050 -0.112 0.000 0.852 435 N CB -0.218 38.227 38.487 -0.071 0.000 1.003 435 N HN 0.353 nan 8.380 nan 0.000 0.424 436 E N 0.429 120.469 120.200 -0.268 0.000 2.216 436 E HA -0.104 4.251 4.350 0.009 0.000 0.192 436 E C 1.803 178.309 176.600 -0.157 0.000 0.988 436 E CA 0.344 56.593 56.400 -0.251 0.000 0.834 436 E CB -0.009 29.445 29.700 -0.410 0.000 0.772 436 E HN 0.312 nan 8.360 nan 0.000 0.479 437 Q N 1.674 121.390 119.800 -0.141 0.000 2.050 437 Q HA -0.125 4.221 4.340 0.009 0.000 0.202 437 Q C 1.820 177.776 176.000 -0.073 0.000 0.980 437 Q CA 1.718 57.466 55.803 -0.091 0.000 0.840 437 Q CB 0.025 28.718 28.738 -0.075 0.000 0.898 437 Q HN 0.119 nan 8.270 nan 0.000 0.424 438 K N -0.706 119.653 120.400 -0.068 0.000 2.057 438 K HA -0.054 4.271 4.320 0.009 0.000 0.207 438 K C 1.998 178.570 176.600 -0.046 0.000 1.049 438 K CA 1.205 57.462 56.287 -0.050 0.000 0.931 438 K CB -0.194 32.282 32.500 -0.040 0.000 0.714 438 K HN 0.243 nan 8.250 nan 0.000 0.440 439 A N 0.994 123.785 122.820 -0.049 0.000 1.935 439 A HA -0.007 4.318 4.320 0.009 0.000 0.214 439 A C 1.825 179.383 177.584 -0.043 0.000 1.178 439 A CA 0.940 52.959 52.037 -0.032 0.000 0.640 439 A CB 0.084 19.082 19.000 -0.004 0.000 0.825 439 A HN 0.136 nan 8.150 nan 0.000 0.447 440 R N -2.722 117.740 120.500 -0.064 0.000 2.556 440 R HA 0.240 4.585 4.340 0.009 0.000 0.276 440 R C 0.771 177.029 176.300 -0.070 0.000 0.931 440 R CA 0.571 56.633 56.100 -0.064 0.000 1.061 440 R CB 0.792 31.049 30.300 -0.072 0.000 1.432 440 R HN 0.694 nan 8.270 nan 0.000 0.547 441 G N 1.041 109.795 108.800 -0.077 0.000 2.171 441 G HA2 -0.155 3.810 3.960 0.009 0.000 0.238 441 G HA3 -0.155 3.810 3.960 0.009 0.000 0.238 441 G C 0.188 175.053 174.900 -0.059 0.000 1.039 441 G CA 0.127 45.175 45.100 -0.087 0.000 0.759 441 G HN 0.726 nan 8.290 nan 0.000 0.501 442 G N -2.377 106.401 108.800 -0.036 0.000 2.359 442 G HA2 0.547 4.512 3.960 0.009 0.000 0.293 442 G HA3 0.547 4.512 3.960 0.009 0.000 0.293 442 G C -0.752 174.158 174.900 0.016 0.000 1.300 442 G CA 0.491 45.604 45.100 0.022 0.000 0.888 442 G HN 2.052 nan 8.290 nan 0.000 0.541 443 C N 1.722 121.062 119.300 0.066 0.000 2.924 443 C HA 0.692 5.157 4.460 0.009 0.000 0.400 443 C C -2.639 172.328 174.990 -0.038 0.000 1.032 443 C CA -1.000 58.008 59.018 -0.017 0.000 1.236 443 C CB 1.239 28.911 27.740 -0.115 0.000 1.660 443 C HN 0.734 nan 8.230 nan 0.000 0.510 444 P HA 0.446 nan 4.420 nan 0.000 0.271 444 P C -0.666 176.532 177.300 -0.171 0.000 1.226 444 P CA 0.547 63.283 63.100 -0.607 0.000 0.765 444 P CB 1.132 32.218 31.700 -1.024 0.000 0.835 445 A N 2.575 125.364 122.820 -0.052 0.000 2.517 445 A HA 0.444 4.769 4.320 0.009 0.000 0.297 445 A C -1.293 176.355 177.584 0.107 0.000 1.050 445 A CA -0.544 51.559 52.037 0.110 0.000 0.694 445 A CB 1.343 20.536 19.000 0.322 0.000 1.277 445 A HN 0.440 nan 8.150 nan 0.000 0.400 446 D N 1.801 122.255 120.400 0.091 0.000 2.427 446 D HA 0.180 4.826 4.640 0.009 0.000 0.226 446 D C 0.682 177.133 176.300 0.251 0.000 1.076 446 D CA -0.465 53.622 54.000 0.144 0.000 0.849 446 D CB 0.569 41.385 40.800 0.026 0.000 1.052 446 D HN 0.607 nan 8.370 nan 0.000 0.515 447 W N 4.334 125.693 121.300 0.099 0.000 2.358 447 W HA -0.175 4.491 4.660 0.009 0.000 0.303 447 W C 1.836 178.402 176.519 0.079 0.000 1.208 447 W CA 1.868 59.254 57.345 0.068 0.000 1.274 447 W CB 0.123 29.598 29.460 0.025 0.000 1.138 447 W HN 0.552 nan 8.180 nan 0.000 0.515 448 A N -0.965 122.150 122.820 0.492 0.000 2.019 448 A HA -0.166 4.159 4.320 0.009 0.000 0.219 448 A C 1.414 179.018 177.584 0.033 0.000 1.164 448 A CA 1.526 53.749 52.037 0.310 0.000 0.644 448 A CB -1.213 18.002 19.000 0.358 0.000 0.805 448 A HN 0.539 nan 8.150 nan 0.000 0.449 449 W N -0.915 120.358 121.300 -0.045 0.000 2.704 449 W HA 0.202 4.867 4.660 0.008 0.000 0.266 449 W C 1.856 178.261 176.519 -0.189 0.000 1.266 449 W CA -0.169 57.125 57.345 -0.086 0.000 1.377 449 W CB -0.141 29.298 29.460 -0.035 0.000 1.082 449 W HN 0.122 nan 8.180 nan 0.000 0.608 450 I N -0.042 120.486 120.570 -0.070 0.000 2.286 450 I HA -0.080 4.095 4.170 0.009 0.000 0.245 450 I C 0.662 176.574 176.117 -0.341 0.000 1.104 450 I CA 0.787 61.910 61.300 -0.295 0.000 1.397 450 I CB -1.413 36.335 38.000 -0.420 0.000 1.072 450 I HN -0.407 nan 8.210 nan 0.000 0.417 451 V N 4.491 124.115 119.914 -0.484 0.000 2.493 451 V HA 0.026 4.152 4.120 0.009 0.000 0.292 451 V C -1.860 174.059 176.094 -0.291 0.000 1.016 451 V CA -0.883 61.135 62.300 -0.471 0.000 1.097 451 V CB -0.262 31.054 31.823 -0.845 0.000 0.947 451 V HN 0.157 nan 8.190 nan 0.000 0.479 452 P HA 0.182 nan 4.420 nan 0.000 0.272 452 P C -1.941 175.232 177.300 -0.212 0.000 1.230 452 P CA -1.451 61.529 63.100 -0.201 0.000 0.788 452 P CB 0.040 31.631 31.700 -0.183 0.000 0.949 453 P HA 0.066 nan 4.420 nan 0.000 0.245 453 P C 0.240 177.423 177.300 -0.195 0.000 1.206 453 P CA 0.789 63.769 63.100 -0.199 0.000 0.781 453 P CB 0.148 31.728 31.700 -0.199 0.000 0.994 454 I N -5.626 114.785 120.570 -0.265 0.000 2.693 454 I HA 0.487 4.662 4.170 0.009 0.000 0.303 454 I C 0.171 176.176 176.117 -0.187 0.000 1.025 454 I CA -1.130 60.036 61.300 -0.225 0.000 1.086 454 I CB 1.788 39.637 38.000 -0.251 0.000 1.268 454 I HN -0.376 nan 8.210 nan 0.000 0.440 455 S N 2.397 118.041 115.700 -0.093 0.000 3.521 455 S HA -0.198 4.278 4.470 0.009 0.000 0.328 455 S C 1.428 176.001 174.600 -0.045 0.000 1.165 455 S CA 0.814 59.000 58.200 -0.023 0.000 0.941 455 S CB -1.718 61.549 63.200 0.111 0.000 0.951 455 S HN 1.268 nan 8.310 nan 0.000 0.539 456 G N 2.181 110.926 108.800 -0.092 0.000 2.732 456 G HA2 -0.382 3.583 3.960 0.009 0.000 0.222 456 G HA3 -0.382 3.583 3.960 0.009 0.000 0.222 456 G C 1.419 176.195 174.900 -0.208 0.000 1.203 456 G CA 1.815 46.869 45.100 -0.077 0.000 0.780 456 G HN 1.381 nan 8.290 nan 0.000 0.621 457 S N -0.247 115.064 115.700 -0.648 0.000 2.607 457 S HA 0.190 4.665 4.470 0.009 0.000 0.224 457 S C 1.884 176.404 174.600 -0.134 0.000 0.969 457 S CA 0.499 58.150 58.200 -0.916 0.000 0.927 457 S CB 0.063 62.461 63.200 -1.337 0.000 0.772 457 S HN 0.067 nan 8.310 nan 0.000 0.533 458 L N 2.577 123.779 121.223 -0.034 0.000 2.554 458 L HA 0.248 4.593 4.340 0.009 0.000 0.226 458 L C 1.328 178.319 176.870 0.201 0.000 1.137 458 L CA 0.661 55.569 54.840 0.113 0.000 0.863 458 L CB -1.085 41.064 42.059 0.150 0.000 0.985 458 L HN 0.603 nan 8.230 nan 0.000 0.451 459 T N -4.523 110.138 114.554 0.179 0.000 2.925 459 T HA 0.409 4.764 4.350 0.009 0.000 0.285 459 T C -1.860 172.997 174.700 0.261 0.000 1.021 459 T CA -1.891 60.332 62.100 0.205 0.000 1.042 459 T CB 2.099 71.041 68.868 0.123 0.000 1.037 459 T HN -0.171 nan 8.240 nan 0.000 0.481 460 P HA -0.017 nan 4.420 nan 0.000 0.225 460 P C 1.786 179.287 177.300 0.336 0.000 1.156 460 P CA 0.641 63.939 63.100 0.330 0.000 0.787 460 P CB -0.317 31.523 31.700 0.233 0.000 0.802 461 V N -3.835 116.222 119.914 0.239 0.000 2.626 461 V HA -0.175 3.950 4.120 0.009 0.000 0.252 461 V C 2.294 178.477 176.094 0.149 0.000 1.067 461 V CA 1.017 63.431 62.300 0.191 0.000 1.081 461 V CB -2.197 29.678 31.823 0.086 0.000 0.686 461 V HN -0.127 nan 8.190 nan 0.000 0.468 462 F N 1.974 121.883 119.950 -0.069 0.000 2.147 462 F HA -0.221 4.311 4.527 0.008 0.000 0.301 462 F C 2.424 178.327 175.800 0.171 0.000 1.084 462 F CA 2.405 60.377 58.000 -0.047 0.000 1.268 462 F CB -0.256 38.575 39.000 -0.283 0.000 1.009 462 F HN 0.311 nan 8.300 nan 0.000 0.486 463 H N -1.146 118.245 119.070 0.535 0.000 2.526 463 H HA 0.129 4.690 4.556 0.009 0.000 0.274 463 H C 0.201 175.780 175.328 0.418 0.000 0.999 463 H CA 0.212 56.534 56.048 0.457 0.000 1.157 463 H CB -0.158 29.855 29.762 0.417 0.000 1.407 463 H HN 0.253 nan 8.280 nan 0.000 0.568 464 Q N 1.904 121.984 119.800 0.466 0.000 2.347 464 Q HA 0.168 4.513 4.340 0.009 0.000 0.262 464 Q C -0.616 175.618 176.000 0.390 0.000 0.980 464 Q CA -0.464 55.569 55.803 0.382 0.000 0.867 464 Q CB 0.818 29.750 28.738 0.325 0.000 1.242 464 Q HN 0.217 nan 8.270 nan 0.000 0.453 465 E N 3.423 123.798 120.200 0.291 0.000 2.413 465 E HA 0.173 4.528 4.350 0.009 0.000 0.263 465 E C -0.469 176.262 176.600 0.219 0.000 1.015 465 E CA 0.483 57.005 56.400 0.204 0.000 0.916 465 E CB 0.730 30.529 29.700 0.165 0.000 0.947 465 E HN 0.594 nan 8.360 nan 0.000 0.440 466 M N 1.596 121.325 119.600 0.215 0.000 2.518 466 M HA 0.377 4.862 4.480 0.009 0.000 0.300 466 M C -1.187 175.223 176.300 0.184 0.000 1.175 466 M CA -1.005 54.434 55.300 0.232 0.000 0.890 466 M CB 2.386 35.182 32.600 0.326 0.000 1.710 466 M HN 0.159 nan 8.290 nan 0.000 0.453 467 V N 1.604 121.636 119.914 0.196 0.000 2.459 467 V HA 0.428 4.553 4.120 0.009 0.000 0.295 467 V C -0.626 175.589 176.094 0.202 0.000 1.029 467 V CA -0.733 61.714 62.300 0.244 0.000 0.874 467 V CB 1.624 33.656 31.823 0.348 0.000 0.985 467 V HN 0.876 nan 8.190 nan 0.000 0.438 468 N N 3.433 122.247 118.700 0.190 0.000 2.372 468 N HA 0.693 5.438 4.740 0.009 0.000 0.285 468 N C -1.696 173.911 175.510 0.161 0.000 1.008 468 N CA -0.401 52.673 53.050 0.040 0.000 0.880 468 N CB 1.778 40.298 38.487 0.055 0.000 1.239 468 N HN 0.745 nan 8.380 nan 0.000 0.484 469 Y N 0.860 121.183 120.300 0.039 0.000 2.677 469 Y HA 0.500 5.055 4.550 0.009 0.000 0.334 469 Y C -1.396 174.512 175.900 0.014 0.000 1.196 469 Y CA -1.149 56.968 58.100 0.028 0.000 1.059 469 Y CB 0.712 39.193 38.460 0.034 0.000 1.315 469 Y HN 0.175 nan 8.280 nan 0.000 0.455 470 I N 3.427 124.105 120.570 0.181 0.000 2.312 470 I HA 0.393 4.569 4.170 0.009 0.000 0.290 470 I C -0.712 175.479 176.117 0.125 0.000 1.008 470 I CA -0.395 60.951 61.300 0.076 0.000 1.226 470 I CB 0.889 38.919 38.000 0.050 0.000 1.371 470 I HN 0.418 nan 8.210 nan 0.000 0.468 471 L N 4.985 126.248 121.223 0.067 0.000 2.330 471 L HA 0.554 4.899 4.340 0.009 0.000 0.271 471 L C 0.087 176.960 176.870 0.004 0.000 1.013 471 L CA -0.537 54.343 54.840 0.067 0.000 0.816 471 L CB 1.933 44.033 42.059 0.068 0.000 1.287 471 L HN 0.487 nan 8.230 nan 0.000 0.435 472 S N 1.368 117.080 115.700 0.020 0.000 2.482 472 S HA 0.608 5.084 4.470 0.009 0.000 0.303 472 S C -2.529 172.089 174.600 0.030 0.000 1.091 472 S CA -1.464 56.735 58.200 -0.001 0.000 1.057 472 S CB 1.684 64.900 63.200 0.026 0.000 1.031 472 S HN 0.229 nan 8.310 nan 0.000 0.485 473 P HA 0.386 nan 4.420 nan 0.000 0.268 473 P C -1.371 175.796 177.300 -0.221 0.000 1.208 473 P CA -0.071 62.938 63.100 -0.152 0.000 0.777 473 P CB 0.560 32.123 31.700 -0.228 0.000 0.875 474 A N 1.544 124.189 122.820 -0.291 0.000 2.594 474 A HA 0.682 5.008 4.320 0.009 0.000 0.295 474 A C -1.443 175.886 177.584 -0.425 0.000 1.071 474 A CA -0.487 51.377 52.037 -0.288 0.000 0.685 474 A CB 0.735 19.653 19.000 -0.136 0.000 1.285 474 A HN 0.287 nan 8.150 nan 0.000 0.405 475 F N 0.928 120.785 119.950 -0.155 0.000 2.385 475 F HA 0.671 5.203 4.527 0.008 0.000 0.336 475 F C 1.069 176.749 175.800 -0.199 0.000 1.100 475 F CA 0.197 58.099 58.000 -0.163 0.000 1.116 475 F CB 1.369 40.237 39.000 -0.219 0.000 1.166 475 F HN 0.519 nan 8.300 nan 0.000 0.511 476 R N 1.377 121.884 120.500 0.011 0.000 2.750 476 R HA 0.430 4.775 4.340 0.009 0.000 0.281 476 R C -1.375 174.854 176.300 -0.117 0.000 0.972 476 R CA -1.143 54.905 56.100 -0.087 0.000 0.912 476 R CB 1.852 32.147 30.300 -0.009 0.000 1.187 476 R HN 0.484 nan 8.270 nan 0.000 0.464 477 Y N 1.427 121.751 120.300 0.039 0.000 2.379 477 Y HA 0.081 4.636 4.550 0.009 0.000 0.337 477 Y C 0.707 176.607 175.900 0.001 0.000 1.238 477 Y CA 0.152 58.264 58.100 0.020 0.000 1.405 477 Y CB 0.663 39.123 38.460 -0.001 0.000 1.310 477 Y HN 0.399 nan 8.280 nan 0.000 0.569 478 Q N 1.295 121.180 119.800 0.142 0.000 2.456 478 Q HA 0.653 4.998 4.340 0.009 0.000 0.283 478 Q C -3.015 172.959 176.000 -0.042 0.000 1.084 478 Q CA -2.531 53.294 55.803 0.037 0.000 0.801 478 Q CB 1.563 30.313 28.738 0.019 0.000 1.434 478 Q HN 0.310 nan 8.270 nan 0.000 0.419 479 P HA 0.075 nan 4.420 nan 0.000 0.268 479 P C -0.948 176.149 177.300 -0.338 0.000 1.205 479 P CA -0.016 62.966 63.100 -0.196 0.000 0.771 479 P CB 0.344 31.938 31.700 -0.178 0.000 0.858 480 D N 4.011 124.089 120.400 -0.536 0.000 2.488 480 D HA -0.023 4.622 4.640 0.009 0.000 0.238 480 D C -1.102 174.577 176.300 -1.035 0.000 1.138 480 D CA -0.684 52.708 54.000 -1.013 0.000 0.873 480 D CB 0.318 40.117 40.800 -1.669 0.000 1.183 480 D HN 0.302 nan 8.370 nan 0.000 0.458 481 P HA -0.008 nan 4.420 nan 0.000 0.233 481 P C 0.212 177.156 177.300 -0.594 0.000 1.167 481 P CA 0.359 63.051 63.100 -0.680 0.000 0.770 481 P CB 0.082 31.387 31.700 -0.657 0.000 0.837 482 W N 0.000 120.887 121.300 -0.689 0.000 2.388 482 W HA 0.000 4.665 4.660 0.008 0.000 0.303 482 W CA 0.000 57.086 57.345 -0.432 0.000 1.226 482 W CB 0.000 29.198 29.460 -0.437 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535