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 3l58_1_A DATA FIRST_RESID 53 DATA SEQUENCE EPGRRGSFVE MVDNLRGKSG QGYYVEMTVG SPPQTLNILV DTGSSNFAVG DATA SEQUENCE AAPHPFLHRY YQRQLSSTYR DLRKGVYVPY TQGKWEGELG TDLVSIPHGP DATA SEQUENCE NVTVRANIAA ITESDKFFIN GSNWEGILGL AYAEIARPDD SLEPFFDSLV DATA SEQUENCE KQTHVPNLFS LQLcGAGFPL NQSEVLASVG GSMIIGGIDH SLYTGSLWYT DATA SEQUENCE PIRREWYYEV IIVRVEINGQ DLKMDcKEYN YDKSIVDSGT TNLRLPKKVF DATA SEQUENCE EAAVKSIKAA SSTEKFPDGF WLGEQLVcWQ AGTTPWNIFP VISLYLMGEV DATA SEQUENCE TNQSFRITIL PQQYLRPVED VATSQDDcYK FAISQSSTGT VMGAVIMEGF DATA SEQUENCE YVVFDRARKR IGFAVSAcHV HDEFRTAAVE GPFVTLDMED cGYNI 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 53 E HA 0.000 nan 4.350 nan 0.000 0.291 53 E C 0.000 176.583 176.600 -0.028 0.000 1.382 53 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 53 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 54 P HA 0.833 nan 4.420 nan 0.000 0.370 54 P C -0.210 177.054 177.300 -0.059 0.000 1.815 54 P CA 0.252 63.325 63.100 -0.045 0.000 1.496 54 P CB 1.351 33.022 31.700 -0.049 0.000 2.285 55 G N 1.713 110.481 108.800 -0.053 0.000 2.343 55 G HA2 0.479 4.445 3.960 0.009 0.000 0.254 55 G HA3 0.479 4.445 3.960 0.009 0.000 0.254 55 G C 0.180 175.035 174.900 -0.075 0.000 1.277 55 G CA -0.204 44.860 45.100 -0.060 0.000 0.909 55 G HN 0.849 nan 8.290 nan 0.000 0.502 56 R N 2.472 122.913 120.500 -0.100 0.000 2.234 56 R HA 0.224 4.570 4.340 0.009 0.000 0.324 56 R C 0.421 176.704 176.300 -0.029 0.000 1.054 56 R CA -0.405 55.628 56.100 -0.111 0.000 0.912 56 R CB 1.397 31.575 30.300 -0.203 0.000 1.030 56 R HN 0.537 nan 8.270 nan 0.000 0.455 57 R N 0.794 121.306 120.500 0.020 0.000 2.582 57 R HA 0.197 4.542 4.340 0.009 0.000 0.271 57 R C 0.477 176.849 176.300 0.119 0.000 1.078 57 R CA -0.258 55.874 56.100 0.054 0.000 1.127 57 R CB 0.896 31.219 30.300 0.039 0.000 1.038 57 R HN 0.659 nan 8.270 nan 0.000 0.500 58 G N 0.048 108.887 108.800 0.065 0.000 2.468 58 G HA2 0.195 4.161 3.960 0.009 0.000 0.320 58 G HA3 0.195 4.161 3.960 0.009 0.000 0.320 58 G C 0.046 174.971 174.900 0.042 0.000 1.137 58 G CA -0.521 44.625 45.100 0.076 0.000 0.984 58 G HN 0.557 nan 8.290 nan 0.000 0.462 59 S N 1.586 117.300 115.700 0.024 0.000 2.556 59 S HA 0.175 4.651 4.470 0.009 0.000 0.216 59 S C 0.044 174.356 174.600 -0.481 0.000 0.970 59 S CA -0.078 57.984 58.200 -0.229 0.000 0.912 59 S CB -0.058 62.934 63.200 -0.347 0.000 0.790 59 S HN 0.528 nan 8.310 nan 0.000 0.504 60 F N 0.269 120.239 119.950 0.033 0.000 2.739 60 F HA 0.333 4.866 4.527 0.009 0.000 0.345 60 F C 1.188 177.011 175.800 0.038 0.000 1.373 60 F CA -0.541 57.484 58.000 0.042 0.000 1.160 60 F CB -0.085 38.948 39.000 0.056 0.000 1.137 60 F HN -0.131 nan 8.300 nan 0.000 0.524 61 V N -0.061 119.921 119.914 0.114 0.000 2.453 61 V HA -0.329 3.797 4.120 0.009 0.000 0.252 61 V C 2.401 178.556 176.094 0.101 0.000 1.068 61 V CA 2.368 64.719 62.300 0.085 0.000 1.070 61 V CB -0.336 31.511 31.823 0.040 0.000 0.664 61 V HN 0.611 nan 8.190 nan 0.000 0.461 62 E N -0.491 119.783 120.200 0.124 0.000 2.204 62 E HA -0.177 4.179 4.350 0.009 0.000 0.194 62 E C 2.047 178.748 176.600 0.168 0.000 0.989 62 E CA 1.141 57.625 56.400 0.140 0.000 0.824 62 E CB -0.013 29.766 29.700 0.131 0.000 0.756 62 E HN 0.612 nan 8.360 nan 0.000 0.477 63 M N 0.060 119.765 119.600 0.176 0.000 2.414 63 M HA 0.118 4.603 4.480 0.009 0.000 0.251 63 M C 0.182 176.541 176.300 0.099 0.000 1.116 63 M CA -0.179 55.211 55.300 0.151 0.000 1.056 63 M CB 1.305 33.997 32.600 0.153 0.000 1.388 63 M HN -0.177 nan 8.290 nan 0.000 0.487 64 V N 2.757 122.727 119.914 0.093 0.000 2.673 64 V HA -0.083 4.042 4.120 0.009 0.000 0.303 64 V C 0.174 176.272 176.094 0.007 0.000 1.046 64 V CA 0.570 62.897 62.300 0.046 0.000 1.126 64 V CB 0.219 32.066 31.823 0.041 0.000 0.934 64 V HN 0.547 nan 8.190 nan 0.000 0.487 65 D N 2.746 123.138 120.400 -0.014 0.000 2.870 65 D HA -0.167 4.478 4.640 0.009 0.000 0.228 65 D C 0.807 177.066 176.300 -0.068 0.000 1.147 65 D CA 1.228 55.204 54.000 -0.040 0.000 0.757 65 D CB -1.122 39.652 40.800 -0.043 0.000 1.091 65 D HN 0.924 nan 8.370 nan 0.000 0.429 66 N N -0.080 118.593 118.700 -0.045 0.000 2.336 66 N HA 0.013 4.759 4.740 0.009 0.000 0.189 66 N C 0.389 175.870 175.510 -0.047 0.000 1.113 66 N CA 0.110 53.128 53.050 -0.052 0.000 0.858 66 N CB 0.233 38.744 38.487 0.041 0.000 0.970 66 N HN 0.342 nan 8.380 nan 0.000 0.471 67 L N 0.030 121.215 121.223 -0.062 0.000 2.334 67 L HA 0.573 4.919 4.340 0.009 0.000 0.270 67 L C 0.315 177.092 176.870 -0.155 0.000 1.018 67 L CA -0.908 53.875 54.840 -0.095 0.000 0.811 67 L CB 1.563 43.597 42.059 -0.041 0.000 1.271 67 L HN -0.069 nan 8.230 nan 0.000 0.443 68 R N -0.001 120.274 120.500 -0.375 0.000 2.799 68 R HA 0.817 5.162 4.340 0.009 0.000 0.270 68 R C -0.554 175.382 176.300 -0.606 0.000 1.010 68 R CA -0.484 55.337 56.100 -0.465 0.000 0.916 68 R CB 2.248 32.250 30.300 -0.496 0.000 1.228 68 R HN 0.858 nan 8.270 nan 0.000 0.469 69 G N 0.874 109.462 108.800 -0.354 0.000 2.352 69 G HA2 -0.015 3.951 3.960 0.009 0.000 0.324 69 G HA3 -0.015 3.951 3.960 0.009 0.000 0.324 69 G C -1.733 172.817 174.900 -0.584 0.000 1.249 69 G CA -0.427 44.469 45.100 -0.339 0.000 1.053 69 G HN 0.718 nan 8.290 nan 0.000 0.492 70 K N -2.242 117.677 120.400 -0.801 0.000 2.579 70 K HA 0.704 5.030 4.320 0.009 0.000 0.284 70 K C 1.297 177.558 176.600 -0.566 0.000 0.990 70 K CA 0.112 55.989 56.287 -0.684 0.000 0.880 70 K CB 1.249 33.602 32.500 -0.246 0.000 1.488 70 K HN 1.363 nan 8.250 nan 0.000 0.425 71 S N 0.292 115.896 115.700 -0.160 0.000 2.365 71 S HA -0.193 4.282 4.470 0.009 0.000 0.225 71 S C 1.916 176.520 174.600 0.007 0.000 1.039 71 S CA 1.557 59.790 58.200 0.055 0.000 1.033 71 S CB -1.123 62.160 63.200 0.140 0.000 0.887 71 S HN 0.845 nan 8.310 nan 0.000 0.447 72 G N 0.414 109.206 108.800 -0.014 0.000 2.509 72 G HA2 -0.003 3.963 3.960 0.009 0.000 0.218 72 G HA3 -0.003 3.963 3.960 0.009 0.000 0.218 72 G C 1.359 176.265 174.900 0.009 0.000 1.124 72 G CA 0.576 45.677 45.100 0.002 0.000 0.776 72 G HN 0.676 nan 8.290 nan 0.000 0.547 73 Q N -1.044 118.755 119.800 -0.001 0.000 2.164 73 Q HA 0.384 4.729 4.340 0.009 0.000 0.226 73 Q C 0.681 176.817 176.000 0.226 0.000 0.813 73 Q CA 0.135 55.988 55.803 0.083 0.000 0.978 73 Q CB 1.799 30.559 28.738 0.037 0.000 1.149 73 Q HN 0.430 nan 8.270 nan 0.000 0.489 74 G N 0.834 109.661 108.800 0.045 0.000 2.692 74 G HA2 -0.230 3.736 3.960 0.009 0.000 0.686 74 G HA3 -0.230 3.736 3.960 0.009 0.000 0.686 74 G C -1.283 173.556 174.900 -0.102 0.000 1.243 74 G CA -0.963 44.146 45.100 0.015 0.000 0.782 74 G HN 0.127 nan 8.290 nan 0.000 0.625 75 Y N 0.402 120.699 120.300 -0.004 0.000 2.323 75 Y HA 0.653 5.209 4.550 0.009 0.000 0.331 75 Y C 0.791 176.659 175.900 -0.054 0.000 1.092 75 Y CA -0.038 58.029 58.100 -0.056 0.000 1.150 75 Y CB 1.534 39.941 38.460 -0.088 0.000 1.200 75 Y HN 0.790 nan 8.280 nan 0.000 0.472 76 Y N 0.301 120.643 120.300 0.070 0.000 2.576 76 Y HA 0.823 5.379 4.550 0.010 0.000 0.346 76 Y C -1.672 174.252 175.900 0.039 0.000 1.018 76 Y CA -1.738 56.363 58.100 0.001 0.000 1.050 76 Y CB 0.980 39.463 38.460 0.038 0.000 1.280 76 Y HN 0.421 nan 8.280 nan 0.000 0.474 77 V N 1.722 121.753 119.914 0.195 0.000 2.769 77 V HA 0.417 4.542 4.120 0.009 0.000 0.312 77 V C -0.772 175.436 176.094 0.190 0.000 1.061 77 V CA -0.841 61.534 62.300 0.125 0.000 0.931 77 V CB 1.809 33.647 31.823 0.026 0.000 1.010 77 V HN 0.996 nan 8.190 nan 0.000 0.433 78 E N 5.110 125.422 120.200 0.188 0.000 2.313 78 E HA 0.509 4.865 4.350 0.009 0.000 0.276 78 E C -0.831 175.818 176.600 0.081 0.000 1.031 78 E CA -0.255 56.247 56.400 0.169 0.000 0.857 78 E CB 0.947 30.770 29.700 0.206 0.000 1.040 78 E HN 0.695 nan 8.360 nan 0.000 0.408 79 M N 1.792 121.423 119.600 0.053 0.000 2.667 79 M HA 0.353 4.839 4.480 0.009 0.000 0.286 79 M C -0.826 175.486 176.300 0.020 0.000 1.270 79 M CA -0.924 54.376 55.300 -0.000 0.000 0.826 79 M CB 2.552 35.116 32.600 -0.059 0.000 1.743 79 M HN 0.576 nan 8.290 nan 0.000 0.460 80 T N -0.448 114.111 114.554 0.009 0.000 2.893 80 T HA 0.832 5.188 4.350 0.009 0.000 0.293 80 T C -0.797 173.918 174.700 0.024 0.000 1.027 80 T CA -0.815 61.297 62.100 0.020 0.000 0.988 80 T CB 1.634 70.513 68.868 0.018 0.000 1.043 80 T HN 0.720 nan 8.240 nan 0.000 0.461 81 V N -1.249 118.669 119.914 0.007 0.000 2.789 81 V HA 0.997 5.123 4.120 0.009 0.000 0.311 81 V C 0.434 176.565 176.094 0.061 0.000 1.073 81 V CA 0.093 62.378 62.300 -0.025 0.000 0.921 81 V CB 0.697 32.344 31.823 -0.292 0.000 1.009 81 V HN 2.088 nan 8.190 nan 0.000 0.426 82 G N 2.841 111.716 108.800 0.124 0.000 2.795 82 G HA2 0.123 4.088 3.960 0.009 0.000 0.664 82 G HA3 0.123 4.088 3.960 0.009 0.000 0.664 82 G C -0.383 174.592 174.900 0.126 0.000 1.381 82 G CA -0.268 44.948 45.100 0.193 0.000 0.853 82 G HN 1.818 nan 8.290 nan 0.000 0.545 83 S N 2.499 118.271 115.700 0.121 0.000 2.756 83 S HA 0.690 5.166 4.470 0.009 0.000 0.303 83 S C -1.976 172.665 174.600 0.068 0.000 1.135 83 S CA -0.419 57.829 58.200 0.081 0.000 1.066 83 S CB 2.716 65.960 63.200 0.074 0.000 1.008 83 S HN 0.833 nan 8.310 nan 0.000 0.482 84 P HA 0.247 nan 4.420 nan 0.000 0.272 84 P C -2.783 174.548 177.300 0.053 0.000 1.240 84 P CA -1.445 61.681 63.100 0.044 0.000 0.791 84 P CB -0.441 31.277 31.700 0.029 0.000 0.978 85 P HA 0.041 nan 4.420 nan 0.000 0.264 85 P C -0.704 176.622 177.300 0.042 0.000 1.193 85 P CA 0.532 63.660 63.100 0.046 0.000 0.763 85 P CB 0.487 32.206 31.700 0.032 0.000 0.810 86 Q N 1.695 121.527 119.800 0.054 0.000 2.347 86 Q HA 0.284 4.630 4.340 0.009 0.000 0.262 86 Q C -0.124 175.896 176.000 0.033 0.000 0.980 86 Q CA -0.505 55.327 55.803 0.048 0.000 0.867 86 Q CB 1.261 30.056 28.738 0.095 0.000 1.242 86 Q HN 0.393 nan 8.270 nan 0.000 0.453 87 T N 3.843 118.412 114.554 0.025 0.000 2.851 87 T HA 0.452 4.808 4.350 0.009 0.000 0.298 87 T C -0.187 174.532 174.700 0.032 0.000 0.977 87 T CA -0.032 62.085 62.100 0.030 0.000 1.126 87 T CB 0.243 69.130 68.868 0.031 0.000 0.916 87 T HN 0.340 nan 8.240 nan 0.000 0.529 88 L N 3.252 124.502 121.223 0.044 0.000 2.466 88 L HA 0.464 4.810 4.340 0.009 0.000 0.258 88 L C -0.468 176.448 176.870 0.077 0.000 0.973 88 L CA -1.248 53.623 54.840 0.052 0.000 0.826 88 L CB 2.117 44.205 42.059 0.048 0.000 1.372 88 L HN 0.456 nan 8.230 nan 0.000 0.409 89 N N 3.057 121.795 118.700 0.064 0.000 2.455 89 N HA 0.502 5.247 4.740 0.009 0.000 0.280 89 N C -0.979 174.606 175.510 0.125 0.000 1.055 89 N CA -0.329 52.768 53.050 0.079 0.000 0.961 89 N CB 1.962 40.347 38.487 -0.169 0.000 1.121 89 N HN 0.307 nan 8.380 nan 0.000 0.476 90 I N 2.617 123.282 120.570 0.157 0.000 2.436 90 I HA 0.208 4.383 4.170 0.009 0.000 0.289 90 I C 0.047 176.154 176.117 -0.016 0.000 1.010 90 I CA -0.934 60.422 61.300 0.094 0.000 1.098 90 I CB 1.461 39.518 38.000 0.094 0.000 1.266 90 I HN 0.271 nan 8.210 nan 0.000 0.434 91 L N 7.921 128.960 121.223 -0.306 0.000 2.513 91 L HA 0.131 4.476 4.340 0.009 0.000 0.272 91 L C -0.130 176.566 176.870 -0.289 0.000 1.187 91 L CA 0.431 54.940 54.840 -0.552 0.000 0.895 91 L CB 0.633 41.888 42.059 -1.340 0.000 1.147 91 L HN 0.326 nan 8.230 nan 0.000 0.483 92 V N 5.291 125.092 119.914 -0.189 0.000 2.405 92 V HA 0.207 4.333 4.120 0.009 0.000 0.264 92 V C -0.228 175.769 176.094 -0.162 0.000 1.048 92 V CA -0.288 61.911 62.300 -0.167 0.000 0.966 92 V CB 0.805 32.550 31.823 -0.130 0.000 1.015 92 V HN 0.799 nan 8.190 nan 0.000 0.477 93 D N 3.309 123.615 120.400 -0.156 0.000 2.440 93 D HA 0.231 4.877 4.640 0.009 0.000 0.252 93 D C 1.123 177.384 176.300 -0.065 0.000 1.180 93 D CA -0.222 53.717 54.000 -0.102 0.000 0.894 93 D CB 1.689 42.433 40.800 -0.093 0.000 1.111 93 D HN 0.577 nan 8.370 nan 0.000 0.544 94 T N -0.080 114.438 114.554 -0.061 0.000 3.160 94 T HA 0.131 4.486 4.350 0.009 0.000 0.257 94 T C 1.476 176.293 174.700 0.196 0.000 1.147 94 T CA 0.268 62.376 62.100 0.013 0.000 1.064 94 T CB 0.160 68.926 68.868 -0.170 0.000 0.949 94 T HN 0.306 nan 8.240 nan 0.000 0.526 95 G N 0.817 109.700 108.800 0.138 0.000 3.337 95 G HA2 0.459 4.424 3.960 0.009 0.000 0.246 95 G HA3 0.459 4.424 3.960 0.009 0.000 0.246 95 G C 0.229 175.269 174.900 0.233 0.000 1.131 95 G CA 0.064 45.291 45.100 0.210 0.000 0.773 95 G HN 0.757 nan 8.290 nan 0.000 0.544 96 S N -2.087 113.705 115.700 0.154 0.000 2.656 96 S HA 0.636 5.112 4.470 0.009 0.000 0.273 96 S C -0.055 174.596 174.600 0.085 0.000 1.168 96 S CA -0.342 57.953 58.200 0.158 0.000 0.817 96 S CB 1.755 65.159 63.200 0.339 0.000 1.146 96 S HN -0.078 nan 8.310 nan 0.000 0.475 97 S N 0.158 115.909 115.700 0.085 0.000 2.780 97 S HA 0.378 4.854 4.470 0.009 0.000 0.248 97 S C -0.592 174.096 174.600 0.147 0.000 1.036 97 S CA -0.427 57.819 58.200 0.076 0.000 1.061 97 S CB -0.339 62.874 63.200 0.023 0.000 1.037 97 S HN 0.681 nan 8.310 nan 0.000 0.584 98 N N 1.297 120.125 118.700 0.214 0.000 2.399 98 N HA 0.441 5.187 4.740 0.009 0.000 0.295 98 N C -1.261 174.459 175.510 0.351 0.000 1.048 98 N CA -0.416 52.808 53.050 0.290 0.000 0.886 98 N CB 1.037 39.740 38.487 0.360 0.000 1.185 98 N HN 0.273 nan 8.380 nan 0.000 0.487 99 F N 2.020 122.047 119.950 0.129 0.000 2.391 99 F HA 0.665 5.198 4.527 0.010 0.000 0.359 99 F C -0.410 175.390 175.800 0.000 0.000 1.122 99 F CA -0.657 57.367 58.000 0.041 0.000 1.120 99 F CB 0.342 39.358 39.000 0.027 0.000 1.142 99 F HN 0.469 nan 8.300 nan 0.000 0.483 100 A N 5.877 128.537 122.820 -0.266 0.000 2.486 100 A HA 0.755 5.080 4.320 0.009 0.000 0.300 100 A C -1.470 175.826 177.584 -0.479 0.000 1.048 100 A CA -0.528 51.178 52.037 -0.551 0.000 0.696 100 A CB 1.726 20.169 19.000 -0.927 0.000 1.278 100 A HN 0.974 nan 8.150 nan 0.000 0.405 101 V N -0.646 119.010 119.914 -0.429 0.000 2.925 101 V HA 0.928 5.054 4.120 0.009 0.000 0.311 101 V C 0.386 176.486 176.094 0.010 0.000 1.104 101 V CA -0.276 61.931 62.300 -0.155 0.000 0.954 101 V CB 1.254 32.931 31.823 -0.244 0.000 1.022 101 V HN 1.760 nan 8.190 nan 0.000 0.427 102 G N 1.377 110.288 108.800 0.185 0.000 2.353 102 G HA2 0.522 4.488 3.960 0.009 0.000 0.239 102 G HA3 0.522 4.488 3.960 0.009 0.000 0.239 102 G C 0.498 175.468 174.900 0.118 0.000 1.295 102 G CA 0.172 45.356 45.100 0.139 0.000 0.884 102 G HN 2.002 nan 8.290 nan 0.000 0.537 103 A N 1.160 123.993 122.820 0.021 0.000 2.605 103 A HA 0.784 5.110 4.320 0.009 0.000 0.292 103 A C 0.578 178.009 177.584 -0.255 0.000 1.055 103 A CA 0.744 52.796 52.037 0.025 0.000 0.969 103 A CB 0.094 19.103 19.000 0.014 0.000 1.236 103 A HN 2.007 nan 8.150 nan 0.000 0.534 104 A N -0.236 122.219 122.820 -0.608 0.000 2.605 104 A HA 0.705 5.031 4.320 0.009 0.000 0.294 104 A C -3.283 173.730 177.584 -0.952 0.000 1.062 104 A CA -1.179 50.351 52.037 -0.844 0.000 0.682 104 A CB 0.302 19.097 19.000 -0.341 0.000 1.278 104 A HN 0.009 nan 8.150 nan 0.000 0.410 105 P HA 0.157 nan 4.420 nan 0.000 0.264 105 P C -0.811 176.375 177.300 -0.191 0.000 1.179 105 P CA 0.961 63.837 63.100 -0.373 0.000 0.763 105 P CB 0.111 31.703 31.700 -0.180 0.000 0.806 106 H N 3.234 122.159 119.070 -0.242 0.000 3.086 106 H HA 0.188 4.750 4.556 0.009 0.000 0.353 106 H C -2.243 172.942 175.328 -0.239 0.000 1.134 106 H CA -1.743 54.155 56.048 -0.250 0.000 1.248 106 H CB 1.761 31.331 29.762 -0.320 0.000 1.878 106 H HN 0.155 nan 8.280 nan 0.000 0.527 107 P HA -0.135 nan 4.420 nan 0.000 0.218 107 P C 0.957 178.293 177.300 0.060 0.000 1.154 107 P CA 1.717 64.632 63.100 -0.309 0.000 0.872 107 P CB -0.030 31.293 31.700 -0.629 0.000 0.790 108 F N -2.368 117.672 119.950 0.151 0.000 2.765 108 F HA 0.151 4.684 4.527 0.010 0.000 0.302 108 F C 0.855 176.434 175.800 -0.368 0.000 1.111 108 F CA -0.621 57.324 58.000 -0.091 0.000 1.359 108 F CB 0.116 39.097 39.000 -0.031 0.000 1.097 108 F HN -0.186 nan 8.300 nan 0.000 0.577 109 L N 0.515 121.632 121.223 -0.176 0.000 2.307 109 L HA 0.307 4.652 4.340 0.009 0.000 0.284 109 L C 0.814 177.519 176.870 -0.275 0.000 1.023 109 L CA -0.666 53.984 54.840 -0.316 0.000 0.810 109 L CB 1.233 43.102 42.059 -0.317 0.000 1.231 109 L HN 0.099 nan 8.230 nan 0.000 0.423 110 H N 2.872 121.923 119.070 -0.032 0.000 2.592 110 H HA 0.184 4.745 4.556 0.009 0.000 0.265 110 H C 0.073 175.383 175.328 -0.030 0.000 0.955 110 H CA 0.197 56.233 56.048 -0.020 0.000 1.175 110 H CB 0.637 30.375 29.762 -0.039 0.000 1.433 110 H HN 0.570 nan 8.280 nan 0.000 0.537 111 R N -0.475 120.056 120.500 0.052 0.000 2.716 111 R HA 0.417 4.762 4.340 0.009 0.000 0.271 111 R C -1.886 174.429 176.300 0.024 0.000 1.028 111 R CA -0.989 55.083 56.100 -0.047 0.000 0.883 111 R CB 1.709 31.977 30.300 -0.054 0.000 1.250 111 R HN -0.010 nan 8.270 nan 0.000 0.465 112 Y N -2.142 118.143 120.300 -0.026 0.000 2.677 112 Y HA 0.432 4.986 4.550 0.007 0.000 0.334 112 Y C -1.687 174.248 175.900 0.058 0.000 1.196 112 Y CA -1.733 56.358 58.100 -0.014 0.000 1.059 112 Y CB 0.466 38.889 38.460 -0.061 0.000 1.315 112 Y HN 0.615 nan 8.280 nan 0.000 0.455 113 Y N 3.086 123.467 120.300 0.136 0.000 2.650 113 Y HA 0.253 4.809 4.550 0.011 0.000 0.331 113 Y C -0.360 175.589 175.900 0.082 0.000 1.165 113 Y CA -0.288 57.838 58.100 0.042 0.000 1.473 113 Y CB 0.649 39.103 38.460 -0.010 0.000 1.224 113 Y HN 0.687 nan 8.280 nan 0.000 0.533 114 Q N 7.460 127.201 119.800 -0.098 0.000 2.563 114 Q HA 0.257 4.603 4.340 0.009 0.000 0.232 114 Q C 1.043 176.757 176.000 -0.476 0.000 1.106 114 Q CA -0.443 55.218 55.803 -0.236 0.000 0.913 114 Q CB 0.846 29.500 28.738 -0.140 0.000 1.175 114 Q HN 0.805 nan 8.270 nan 0.000 0.540 115 R N 0.857 120.843 120.500 -0.856 0.000 2.119 115 R HA -0.240 4.106 4.340 0.009 0.000 0.246 115 R C 1.452 177.425 176.300 -0.546 0.000 1.146 115 R CA 1.706 57.196 56.100 -1.016 0.000 0.962 115 R CB 0.055 29.514 30.300 -1.403 0.000 0.863 115 R HN 0.590 nan 8.270 nan 0.000 0.442 116 Q N 0.204 119.796 119.800 -0.347 0.000 2.437 116 Q HA -0.064 4.282 4.340 0.009 0.000 0.210 116 Q C 1.513 177.459 176.000 -0.090 0.000 0.972 116 Q CA 0.736 56.440 55.803 -0.164 0.000 0.903 116 Q CB 0.134 28.804 28.738 -0.113 0.000 0.967 116 Q HN 0.416 nan 8.270 nan 0.000 0.486 117 L N -0.465 120.696 121.223 -0.103 0.000 2.607 117 L HA 0.164 4.510 4.340 0.009 0.000 0.228 117 L C 0.667 177.539 176.870 0.002 0.000 1.123 117 L CA -0.252 54.563 54.840 -0.042 0.000 0.890 117 L CB 0.633 42.664 42.059 -0.046 0.000 1.103 117 L HN -0.116 nan 8.230 nan 0.000 0.468 118 S N -0.467 115.242 115.700 0.015 0.000 2.438 118 S HA 0.177 4.653 4.470 0.009 0.000 0.316 118 S C 1.238 175.915 174.600 0.129 0.000 1.084 118 S CA -0.435 57.826 58.200 0.102 0.000 1.107 118 S CB 1.214 64.531 63.200 0.195 0.000 0.981 118 S HN 0.318 nan 8.310 nan 0.000 0.466 119 S N 3.050 118.811 115.700 0.102 0.000 2.453 119 S HA -0.097 4.378 4.470 0.009 0.000 0.231 119 S C 1.497 176.159 174.600 0.104 0.000 1.005 119 S CA 1.201 59.455 58.200 0.090 0.000 0.949 119 S CB -0.757 62.480 63.200 0.061 0.000 0.774 119 S HN 0.852 nan 8.310 nan 0.000 0.510 120 T N -2.342 112.288 114.554 0.127 0.000 3.086 120 T HA 0.211 4.567 4.350 0.009 0.000 0.250 120 T C 0.254 175.043 174.700 0.149 0.000 1.074 120 T CA -0.623 61.546 62.100 0.114 0.000 0.988 120 T CB -0.758 68.170 68.868 0.100 0.000 0.988 120 T HN 0.405 nan 8.240 nan 0.000 0.530 121 Y N 3.353 123.703 120.300 0.084 0.000 2.620 121 Y HA 0.333 4.887 4.550 0.007 0.000 0.330 121 Y C 0.136 176.076 175.900 0.067 0.000 1.186 121 Y CA -0.955 57.202 58.100 0.095 0.000 1.467 121 Y CB 0.312 38.809 38.460 0.062 0.000 1.262 121 Y HN 0.092 nan 8.280 nan 0.000 0.550 122 R N 4.947 125.007 120.500 -0.733 0.000 2.476 122 R HA 0.174 4.520 4.340 0.009 0.000 0.305 122 R C -1.488 174.306 176.300 -0.845 0.000 0.965 122 R CA -1.034 54.684 56.100 -0.637 0.000 0.867 122 R CB 1.163 31.318 30.300 -0.241 0.000 1.176 122 R HN 0.635 nan 8.270 nan 0.000 0.447 123 D N 3.346 123.326 120.400 -0.701 0.000 2.312 123 D HA 0.077 4.723 4.640 0.009 0.000 0.252 123 D C 0.659 176.892 176.300 -0.112 0.000 1.150 123 D CA -0.194 53.625 54.000 -0.302 0.000 0.870 123 D CB 1.132 41.897 40.800 -0.059 0.000 1.153 123 D HN 0.481 nan 8.370 nan 0.000 0.457 124 L N 3.603 124.810 121.223 -0.027 0.000 2.591 124 L HA 0.193 4.539 4.340 0.009 0.000 0.228 124 L C 0.978 177.862 176.870 0.023 0.000 1.133 124 L CA -0.143 54.699 54.840 0.003 0.000 0.880 124 L CB -0.230 41.847 42.059 0.029 0.000 1.033 124 L HN 0.492 nan 8.230 nan 0.000 0.450 125 R N 0.638 121.159 120.500 0.035 0.000 3.416 125 R HA -0.202 4.144 4.340 0.009 0.000 0.263 125 R C 0.043 176.368 176.300 0.042 0.000 1.053 125 R CA 0.718 56.842 56.100 0.039 0.000 0.705 125 R CB -1.661 28.653 30.300 0.024 0.000 1.124 125 R HN 0.303 nan 8.270 nan 0.000 0.444 126 K N 0.018 120.452 120.400 0.056 0.000 2.501 126 K HA 0.500 4.825 4.320 0.009 0.000 0.252 126 K C -0.087 176.558 176.600 0.075 0.000 0.934 126 K CA -0.178 56.144 56.287 0.057 0.000 0.797 126 K CB 1.942 34.475 32.500 0.055 0.000 1.270 126 K HN 0.133 nan 8.250 nan 0.000 0.431 127 G N 1.144 109.986 108.800 0.070 0.000 2.477 127 G HA2 0.567 4.533 3.960 0.009 0.000 0.304 127 G HA3 0.567 4.533 3.960 0.009 0.000 0.304 127 G C -1.327 173.636 174.900 0.105 0.000 1.175 127 G CA -0.541 44.612 45.100 0.088 0.000 0.907 127 G HN 0.407 nan 8.290 nan 0.000 0.509 128 V N 0.364 120.367 119.914 0.148 0.000 2.932 128 V HA 0.685 4.811 4.120 0.009 0.000 0.307 128 V C -2.137 174.047 176.094 0.151 0.000 1.147 128 V CA -0.937 61.451 62.300 0.147 0.000 0.951 128 V CB 1.967 33.914 31.823 0.206 0.000 1.031 128 V HN 0.828 nan 8.190 nan 0.000 0.426 129 Y N 5.324 125.526 120.300 -0.164 0.000 2.346 129 Y HA 0.788 5.342 4.550 0.008 0.000 0.332 129 Y C -1.211 174.337 175.900 -0.586 0.000 0.985 129 Y CA -0.862 57.042 58.100 -0.328 0.000 1.112 129 Y CB 2.126 40.465 38.460 -0.201 0.000 1.170 129 Y HN 0.461 nan 8.280 nan 0.000 0.447 130 V N 9.255 128.219 119.914 -1.584 0.000 2.409 130 V HA 0.468 4.594 4.120 0.009 0.000 0.290 130 V C -2.593 172.469 176.094 -1.719 0.000 1.017 130 V CA -1.496 59.796 62.300 -1.679 0.000 0.841 130 V CB 1.861 32.526 31.823 -1.931 0.000 1.003 130 V HN 0.675 nan 8.190 nan 0.000 0.426 131 P HA 0.490 nan 4.420 nan 0.000 0.304 131 P C -1.442 175.491 177.300 -0.611 0.000 1.366 131 P CA -0.408 62.191 63.100 -0.835 0.000 0.859 131 P CB 1.551 32.901 31.700 -0.583 0.000 0.961 132 Y N 0.571 120.748 120.300 -0.204 0.000 2.564 132 Y HA 0.248 4.803 4.550 0.010 0.000 0.347 132 Y C 2.521 178.398 175.900 -0.039 0.000 1.284 132 Y CA -0.203 57.848 58.100 -0.082 0.000 1.449 132 Y CB -0.482 37.977 38.460 -0.001 0.000 1.606 132 Y HN 0.210 nan 8.280 nan 0.000 0.594 133 T N 0.136 114.802 114.554 0.186 0.000 2.674 133 T HA -0.146 4.210 4.350 0.009 0.000 0.265 133 T C 0.022 174.775 174.700 0.089 0.000 1.039 133 T CA 1.653 63.805 62.100 0.087 0.000 1.150 133 T CB -0.287 68.612 68.868 0.051 0.000 0.864 133 T HN 0.520 nan 8.240 nan 0.000 0.427 134 Q N -0.118 119.756 119.800 0.124 0.000 2.372 134 Q HA 0.592 4.938 4.340 0.009 0.000 0.273 134 Q C -0.401 175.714 176.000 0.192 0.000 1.078 134 Q CA -0.575 55.300 55.803 0.119 0.000 0.806 134 Q CB 1.595 30.386 28.738 0.088 0.000 1.332 134 Q HN 0.366 nan 8.270 nan 0.000 0.435 135 G N 1.301 110.221 108.800 0.201 0.000 2.788 135 G HA2 0.244 4.210 3.960 0.009 0.000 0.686 135 G HA3 0.244 4.210 3.960 0.009 0.000 0.686 135 G C -1.383 173.688 174.900 0.285 0.000 1.147 135 G CA -0.447 44.833 45.100 0.302 0.000 0.755 135 G HN 1.138 nan 8.290 nan 0.000 0.634 136 K N 0.231 120.759 120.400 0.213 0.000 2.597 136 K HA 0.787 5.113 4.320 0.009 0.000 0.282 136 K C -0.626 175.956 176.600 -0.029 0.000 0.975 136 K CA -1.121 55.117 56.287 -0.081 0.000 0.867 136 K CB 1.851 34.297 32.500 -0.090 0.000 1.465 136 K HN 1.632 nan 8.250 nan 0.000 0.417 137 W N 0.473 121.626 121.300 -0.244 0.000 3.137 137 W HA 0.545 5.209 4.660 0.006 0.000 0.324 137 W C -1.617 174.863 176.519 -0.064 0.000 1.253 137 W CA -0.647 56.577 57.345 -0.202 0.000 1.183 137 W CB 1.127 30.293 29.460 -0.490 0.000 1.424 137 W HN 0.649 nan 8.180 nan 0.000 0.566 138 E N 0.781 121.277 120.200 0.492 0.000 2.238 138 E HA 0.687 5.043 4.350 0.009 0.000 0.267 138 E C -0.173 176.695 176.600 0.446 0.000 0.887 138 E CA -0.683 55.975 56.400 0.430 0.000 0.769 138 E CB 2.719 32.571 29.700 0.253 0.000 1.187 138 E HN 0.681 nan 8.360 nan 0.000 0.416 139 G N 1.378 110.423 108.800 0.409 0.000 2.721 139 G HA2 0.436 4.402 3.960 0.009 0.000 0.296 139 G HA3 0.436 4.402 3.960 0.009 0.000 0.296 139 G C -1.330 173.680 174.900 0.183 0.000 1.383 139 G CA -0.654 44.595 45.100 0.248 0.000 0.788 139 G HN 0.403 nan 8.290 nan 0.000 0.500 140 E N 0.101 120.377 120.200 0.128 0.000 2.199 140 E HA 0.419 4.774 4.350 0.009 0.000 0.265 140 E C -0.501 176.183 176.600 0.140 0.000 0.882 140 E CA -0.505 55.968 56.400 0.121 0.000 0.759 140 E CB 2.528 32.287 29.700 0.097 0.000 1.148 140 E HN 0.254 nan 8.360 nan 0.000 0.412 141 L N 2.092 123.398 121.223 0.138 0.000 2.417 141 L HA 0.633 4.978 4.340 0.009 0.000 0.268 141 L C 0.740 177.700 176.870 0.149 0.000 1.158 141 L CA -0.022 54.901 54.840 0.138 0.000 0.819 141 L CB 0.782 42.911 42.059 0.115 0.000 1.112 141 L HN 0.715 nan 8.230 nan 0.000 0.458 142 G N 0.309 109.203 108.800 0.157 0.000 2.495 142 G HA2 0.556 4.522 3.960 0.009 0.000 0.294 142 G HA3 0.556 4.522 3.960 0.009 0.000 0.294 142 G C -1.252 173.723 174.900 0.125 0.000 1.397 142 G CA -0.078 45.096 45.100 0.123 0.000 0.790 142 G HN 0.619 nan 8.290 nan 0.000 0.486 143 T N -2.125 112.468 114.554 0.065 0.000 2.901 143 T HA 0.808 5.164 4.350 0.009 0.000 0.293 143 T C -1.341 173.447 174.700 0.147 0.000 1.084 143 T CA -0.551 61.613 62.100 0.107 0.000 1.008 143 T CB 2.936 71.838 68.868 0.056 0.000 1.170 143 T HN 0.843 nan 8.240 nan 0.000 0.509 144 D N -0.567 119.934 120.400 0.168 0.000 2.764 144 D HA 0.266 4.912 4.640 0.009 0.000 0.293 144 D C -1.289 175.102 176.300 0.151 0.000 1.287 144 D CA -0.680 53.435 54.000 0.191 0.000 0.768 144 D CB 1.242 42.233 40.800 0.318 0.000 1.288 144 D HN 0.704 nan 8.370 nan 0.000 0.426 145 L N 1.071 122.374 121.223 0.133 0.000 2.319 145 L HA 0.516 4.862 4.340 0.009 0.000 0.280 145 L C -0.101 176.838 176.870 0.114 0.000 1.099 145 L CA -0.610 54.295 54.840 0.107 0.000 0.828 145 L CB 1.152 43.260 42.059 0.081 0.000 1.150 145 L HN 0.104 nan 8.230 nan 0.000 0.442 146 V N 2.272 122.266 119.914 0.133 0.000 2.680 146 V HA 0.613 4.738 4.120 0.009 0.000 0.309 146 V C -0.169 175.991 176.094 0.110 0.000 1.052 146 V CA -0.401 61.979 62.300 0.135 0.000 0.908 146 V CB 2.074 34.024 31.823 0.211 0.000 1.001 146 V HN 0.853 nan 8.190 nan 0.000 0.431 147 S N 3.309 119.042 115.700 0.055 0.000 2.618 147 S HA 0.734 5.210 4.470 0.009 0.000 0.277 147 S C -0.918 173.683 174.600 0.001 0.000 1.138 147 S CA -0.584 57.641 58.200 0.041 0.000 0.844 147 S CB 2.024 65.239 63.200 0.025 0.000 1.127 147 S HN 0.550 nan 8.310 nan 0.000 0.474 148 I N 2.312 122.886 120.570 0.007 0.000 2.495 148 I HA 0.272 4.448 4.170 0.009 0.000 0.277 148 I C -2.126 173.975 176.117 -0.028 0.000 1.045 148 I CA -2.108 59.186 61.300 -0.009 0.000 1.135 148 I CB 1.895 39.903 38.000 0.013 0.000 1.241 148 I HN 0.373 nan 8.210 nan 0.000 0.469 149 P HA -0.208 nan 4.420 nan 0.000 0.217 149 P C 0.469 177.556 177.300 -0.354 0.000 1.162 149 P CA 1.633 64.589 63.100 -0.240 0.000 0.901 149 P CB 0.053 31.577 31.700 -0.292 0.000 0.793 150 H N -1.246 117.848 119.070 0.040 0.000 2.498 150 H HA 0.518 5.080 4.556 0.010 0.000 0.239 150 H C 0.941 176.300 175.328 0.053 0.000 1.586 150 H CA 0.134 56.209 56.048 0.046 0.000 1.164 150 H CB -0.242 29.544 29.762 0.042 0.000 1.597 150 H HN 0.142 nan 8.280 nan 0.000 0.516 151 G N 1.027 109.886 108.800 0.099 0.000 2.976 151 G HA2 0.242 4.208 3.960 0.009 0.000 0.276 151 G HA3 0.242 4.208 3.960 0.009 0.000 0.276 151 G C -2.769 172.189 174.900 0.097 0.000 1.207 151 G CA -1.056 44.106 45.100 0.103 0.000 0.803 151 G HN -0.026 nan 8.290 nan 0.000 0.572 152 P HA 0.123 nan 4.420 nan 0.000 0.271 152 P C -0.729 176.605 177.300 0.056 0.000 1.218 152 P CA -0.204 62.948 63.100 0.088 0.000 0.780 152 P CB 0.785 32.531 31.700 0.076 0.000 0.901 153 N N 1.840 120.571 118.700 0.053 0.000 3.178 153 N HA 0.173 4.919 4.740 0.009 0.000 0.300 153 N C 0.097 175.621 175.510 0.024 0.000 1.242 153 N CA 0.131 53.200 53.050 0.033 0.000 1.192 153 N CB -0.254 38.253 38.487 0.033 0.000 1.463 153 N HN 0.310 nan 8.380 nan 0.000 0.539 154 V N -2.313 117.611 119.914 0.017 0.000 3.159 154 V HA 0.686 4.812 4.120 0.009 0.000 0.308 154 V C -0.205 175.892 176.094 0.005 0.000 1.190 154 V CA -0.708 61.593 62.300 0.001 0.000 1.037 154 V CB 2.252 34.061 31.823 -0.023 0.000 1.060 154 V HN 0.045 nan 8.190 nan 0.000 0.437 155 T N 2.036 116.589 114.554 -0.002 0.000 2.881 155 T HA 0.783 5.139 4.350 0.009 0.000 0.290 155 T C -0.558 174.139 174.700 -0.004 0.000 1.000 155 T CA -0.284 61.824 62.100 0.014 0.000 0.978 155 T CB 1.452 70.331 68.868 0.020 0.000 0.997 155 T HN 1.665 nan 8.240 nan 0.000 0.443 156 V N 1.050 120.972 119.914 0.012 0.000 2.962 156 V HA 0.739 4.865 4.120 0.009 0.000 0.313 156 V C -0.505 175.607 176.094 0.029 0.000 1.099 156 V CA -1.530 60.755 62.300 -0.024 0.000 0.971 156 V CB 2.060 33.808 31.823 -0.124 0.000 1.028 156 V HN 0.855 nan 8.190 nan 0.000 0.430 157 R N 2.025 122.532 120.500 0.011 0.000 2.202 157 R HA 0.792 5.138 4.340 0.009 0.000 0.334 157 R C -0.286 176.050 176.300 0.060 0.000 1.036 157 R CA 0.366 56.496 56.100 0.050 0.000 0.878 157 R CB 0.854 31.174 30.300 0.033 0.000 1.067 157 R HN 1.266 nan 8.270 nan 0.000 0.457 158 A N 4.065 126.970 122.820 0.142 0.000 2.479 158 A HA 0.446 4.772 4.320 0.009 0.000 0.296 158 A C -1.041 176.682 177.584 0.231 0.000 1.121 158 A CA -1.084 51.068 52.037 0.192 0.000 0.743 158 A CB 1.296 20.507 19.000 0.351 0.000 1.323 158 A HN 0.785 nan 8.150 nan 0.000 0.415 159 N N 0.302 119.141 118.700 0.231 0.000 2.518 159 N HA 0.414 5.160 4.740 0.009 0.000 0.266 159 N C -0.941 174.727 175.510 0.264 0.000 1.196 159 N CA 0.578 53.753 53.050 0.209 0.000 0.947 159 N CB 0.744 39.336 38.487 0.174 0.000 1.098 159 N HN 0.507 nan 8.380 nan 0.000 0.450 160 I N 0.773 121.434 120.570 0.151 0.000 2.512 160 I HA 0.285 4.461 4.170 0.009 0.000 0.287 160 I C -0.427 175.687 176.117 -0.004 0.000 1.069 160 I CA -0.975 60.308 61.300 -0.028 0.000 1.056 160 I CB 1.935 39.864 38.000 -0.118 0.000 1.229 160 I HN 0.378 nan 8.210 nan 0.000 0.429 161 A N 5.086 127.843 122.820 -0.105 0.000 2.279 161 A HA 0.748 5.073 4.320 0.009 0.000 0.306 161 A C 0.297 177.775 177.584 -0.176 0.000 1.300 161 A CA -0.401 51.596 52.037 -0.067 0.000 0.925 161 A CB 0.467 19.437 19.000 -0.050 0.000 1.152 161 A HN 0.802 nan 8.150 nan 0.000 0.544 162 A N 4.235 127.047 122.820 -0.014 0.000 2.415 162 A HA 0.516 4.842 4.320 0.009 0.000 0.309 162 A C 0.185 177.737 177.584 -0.053 0.000 1.356 162 A CA -0.332 51.713 52.037 0.013 0.000 0.998 162 A CB -0.511 18.535 19.000 0.077 0.000 1.145 162 A HN 0.774 nan 8.150 nan 0.000 0.545 163 I N 3.334 123.818 120.570 -0.144 0.000 2.587 163 I HA 0.019 4.194 4.170 0.009 0.000 0.284 163 I C 1.564 177.693 176.117 0.020 0.000 1.134 163 I CA 0.539 61.777 61.300 -0.104 0.000 1.410 163 I CB 0.855 38.753 38.000 -0.170 0.000 1.392 163 I HN 0.832 nan 8.210 nan 0.000 0.545 164 T N 1.147 115.740 114.554 0.064 0.000 2.969 164 T HA 0.293 4.649 4.350 0.009 0.000 0.250 164 T C 0.455 175.205 174.700 0.084 0.000 1.021 164 T CA -0.149 61.977 62.100 0.043 0.000 1.003 164 T CB 0.336 69.222 68.868 0.030 0.000 1.040 164 T HN 0.581 nan 8.240 nan 0.000 0.492 165 E N 0.976 121.264 120.200 0.148 0.000 2.343 165 E HA 0.605 4.960 4.350 0.009 0.000 0.278 165 E C -1.426 175.317 176.600 0.239 0.000 0.910 165 E CA -0.846 55.656 56.400 0.170 0.000 0.757 165 E CB 2.461 32.236 29.700 0.124 0.000 1.218 165 E HN 0.391 nan 8.360 nan 0.000 0.435 166 S N 0.987 116.841 115.700 0.257 0.000 2.565 166 S HA 0.615 5.091 4.470 0.009 0.000 0.269 166 S C -1.646 173.107 174.600 0.253 0.000 1.153 166 S CA -1.035 57.329 58.200 0.272 0.000 0.835 166 S CB 2.175 65.543 63.200 0.279 0.000 1.122 166 S HN 0.530 nan 8.310 nan 0.000 0.462 167 D N 0.118 120.663 120.400 0.241 0.000 2.736 167 D HA 0.446 5.092 4.640 0.009 0.000 0.243 167 D C -0.880 175.558 176.300 0.231 0.000 1.304 167 D CA -0.493 53.633 54.000 0.209 0.000 0.934 167 D CB 0.687 41.581 40.800 0.156 0.000 1.382 167 D HN 0.723 nan 8.370 nan 0.000 0.571 168 K N 2.180 122.720 120.400 0.233 0.000 3.129 168 K HA -0.254 4.072 4.320 0.009 0.000 0.273 168 K C -0.102 176.656 176.600 0.263 0.000 1.123 168 K CA 0.580 57.002 56.287 0.224 0.000 0.800 168 K CB -1.317 31.288 32.500 0.177 0.000 1.238 168 K HN 0.466 nan 8.250 nan 0.000 0.492 169 F N 0.359 120.358 119.950 0.082 0.000 2.389 169 F HA 0.269 4.803 4.527 0.011 0.000 0.275 169 F C 0.714 176.482 175.800 -0.054 0.000 1.009 169 F CA 0.019 58.017 58.000 -0.003 0.000 1.187 169 F CB 0.188 39.107 39.000 -0.134 0.000 1.139 169 F HN -0.059 nan 8.300 nan 0.000 0.613 170 F N 2.121 122.019 119.950 -0.086 0.000 2.563 170 F HA 0.220 4.752 4.527 0.008 0.000 0.363 170 F C 0.104 175.779 175.800 -0.208 0.000 1.123 170 F CA 0.102 57.850 58.000 -0.420 0.000 1.307 170 F CB 0.110 38.845 39.000 -0.442 0.000 1.115 170 F HN -0.210 nan 8.300 nan 0.000 0.592 171 I N 2.498 122.852 120.570 -0.360 0.000 2.406 171 I HA 0.132 4.308 4.170 0.009 0.000 0.290 171 I C -0.044 175.754 176.117 -0.531 0.000 0.999 171 I CA -0.669 60.432 61.300 -0.332 0.000 1.124 171 I CB 1.488 39.281 38.000 -0.344 0.000 1.289 171 I HN 0.602 nan 8.210 nan 0.000 0.441 172 N N 4.913 123.060 118.700 -0.921 0.000 2.434 172 N HA 0.048 4.793 4.740 0.009 0.000 0.268 172 N C 1.017 176.210 175.510 -0.529 0.000 1.256 172 N CA 0.991 53.368 53.050 -1.123 0.000 0.914 172 N CB 0.421 37.951 38.487 -1.595 0.000 1.088 172 N HN 1.003 nan 8.380 nan 0.000 0.478 173 G N 1.903 110.483 108.800 -0.367 0.000 2.157 173 G HA2 -0.338 3.627 3.960 0.009 0.000 0.248 173 G HA3 -0.338 3.627 3.960 0.009 0.000 0.248 173 G C 0.886 175.666 174.900 -0.200 0.000 0.979 173 G CA 0.527 45.502 45.100 -0.209 0.000 0.650 173 G HN 0.759 nan 8.290 nan 0.000 0.529 174 S N -0.026 115.472 115.700 -0.336 0.000 2.428 174 S HA 0.019 4.495 4.470 0.009 0.000 0.230 174 S C 1.378 175.824 174.600 -0.257 0.000 1.014 174 S CA 1.337 59.341 58.200 -0.327 0.000 0.957 174 S CB -0.195 62.543 63.200 -0.770 0.000 0.784 174 S HN 1.764 nan 8.310 nan 0.000 0.499 175 N N 0.274 118.775 118.700 -0.331 0.000 2.948 175 N HA -0.125 4.620 4.740 0.009 0.000 0.239 175 N C -0.333 174.906 175.510 -0.452 0.000 0.954 175 N CA 1.388 54.270 53.050 -0.280 0.000 0.941 175 N CB -1.943 36.460 38.487 -0.140 0.000 1.101 175 N HN 0.881 nan 8.380 nan 0.000 0.579 176 W N -0.328 120.710 121.300 -0.438 0.000 2.570 176 W HA 0.710 5.374 4.660 0.008 0.000 0.337 176 W C 0.023 176.456 176.519 -0.144 0.000 1.067 176 W CA -0.611 56.500 57.345 -0.391 0.000 1.229 176 W CB 0.658 29.912 29.460 -0.342 0.000 1.355 176 W HN -0.085 nan 8.180 nan 0.000 0.555 177 E N 1.731 122.094 120.200 0.273 0.000 2.562 177 E HA 0.345 4.701 4.350 0.009 0.000 0.214 177 E C 0.605 177.483 176.600 0.463 0.000 0.979 177 E CA 0.050 56.580 56.400 0.218 0.000 1.002 177 E CB 1.275 31.007 29.700 0.052 0.000 1.048 177 E HN 0.664 nan 8.360 nan 0.000 0.488 178 G N -0.112 109.016 108.800 0.546 0.000 2.606 178 G HA2 0.602 4.567 3.960 0.009 0.000 0.300 178 G HA3 0.602 4.567 3.960 0.009 0.000 0.300 178 G C -1.722 173.303 174.900 0.207 0.000 1.360 178 G CA -0.697 44.635 45.100 0.386 0.000 0.783 178 G HN 0.066 nan 8.290 nan 0.000 0.484 179 I N -0.474 120.190 120.570 0.158 0.000 2.686 179 I HA 0.670 4.846 4.170 0.009 0.000 0.295 179 I C -1.659 174.568 176.117 0.184 0.000 1.114 179 I CA -1.227 60.112 61.300 0.065 0.000 1.038 179 I CB 2.167 40.278 38.000 0.185 0.000 1.238 179 I HN 0.467 nan 8.210 nan 0.000 0.420 180 L N 7.524 128.781 121.223 0.056 0.000 2.313 180 L HA 0.614 4.959 4.340 0.009 0.000 0.273 180 L C -0.020 176.845 176.870 -0.007 0.000 1.028 180 L CA -0.089 54.763 54.840 0.019 0.000 0.871 180 L CB 0.902 42.834 42.059 -0.212 0.000 1.242 180 L HN 0.627 nan 8.230 nan 0.000 0.434 181 G N 5.192 114.052 108.800 0.100 0.000 2.372 181 G HA2 0.349 4.314 3.960 0.009 0.000 0.286 181 G HA3 0.349 4.314 3.960 0.009 0.000 0.286 181 G C 0.521 175.435 174.900 0.024 0.000 1.153 181 G CA -0.380 44.770 45.100 0.083 0.000 0.985 181 G HN 0.737 nan 8.290 nan 0.000 0.429 182 L N 1.949 123.139 121.223 -0.056 0.000 2.592 182 L HA 0.228 4.573 4.340 0.009 0.000 0.227 182 L C 1.932 178.793 176.870 -0.014 0.000 1.127 182 L CA -0.130 54.636 54.840 -0.123 0.000 0.884 182 L CB -0.155 41.629 42.059 -0.459 0.000 1.065 182 L HN 0.577 nan 8.230 nan 0.000 0.457 183 A N -0.808 121.984 122.820 -0.046 0.000 2.260 183 A HA 0.368 4.693 4.320 0.009 0.000 0.278 183 A C -0.550 176.811 177.584 -0.371 0.000 1.269 183 A CA -0.204 51.633 52.037 -0.334 0.000 0.824 183 A CB -0.004 18.867 19.000 -0.215 0.000 1.238 183 A HN 0.094 nan 8.150 nan 0.000 0.507 184 Y N -1.518 118.674 120.300 -0.180 0.000 2.298 184 Y HA 0.380 4.935 4.550 0.009 0.000 0.329 184 Y C 1.700 177.586 175.900 -0.024 0.000 1.293 184 Y CA 0.307 58.370 58.100 -0.063 0.000 1.388 184 Y CB 0.692 39.121 38.460 -0.052 0.000 1.309 184 Y HN 0.665 nan 8.280 nan 0.000 0.544 185 A N 0.635 123.573 122.820 0.196 0.000 1.978 185 A HA -0.245 4.081 4.320 0.009 0.000 0.220 185 A C 2.016 179.650 177.584 0.082 0.000 1.170 185 A CA 1.901 54.007 52.037 0.114 0.000 0.636 185 A CB -0.801 18.263 19.000 0.106 0.000 0.810 185 A HN 0.962 nan 8.150 nan 0.000 0.448 186 E N 0.218 120.479 120.200 0.101 0.000 2.171 186 E HA -0.206 4.150 4.350 0.009 0.000 0.197 186 E C 1.525 178.157 176.600 0.053 0.000 0.997 186 E CA 1.616 58.062 56.400 0.076 0.000 0.810 186 E CB -0.266 29.495 29.700 0.102 0.000 0.738 186 E HN 0.845 nan 8.360 nan 0.000 0.467 187 I N -2.503 118.069 120.570 0.004 0.000 3.904 187 I HA 0.398 4.574 4.170 0.009 0.000 0.333 187 I C 0.441 176.516 176.117 -0.069 0.000 1.361 187 I CA -0.573 60.676 61.300 -0.085 0.000 1.116 187 I CB 0.419 38.211 38.000 -0.346 0.000 1.028 187 I HN -0.092 nan 8.210 nan 0.000 0.398 188 A N 1.933 124.744 122.820 -0.015 0.000 2.371 188 A HA 0.640 4.966 4.320 0.009 0.000 0.257 188 A C 0.059 177.634 177.584 -0.016 0.000 1.089 188 A CA -0.416 51.623 52.037 0.004 0.000 0.794 188 A CB 0.483 19.512 19.000 0.048 0.000 1.029 188 A HN 0.328 nan 8.150 nan 0.000 0.488 189 R N 1.658 122.138 120.500 -0.034 0.000 2.604 189 R HA 0.365 4.710 4.340 0.009 0.000 0.287 189 R C -2.278 174.026 176.300 0.006 0.000 0.970 189 R CA -2.260 53.806 56.100 -0.056 0.000 0.946 189 R CB 0.560 30.757 30.300 -0.171 0.000 1.127 189 R HN 0.388 nan 8.270 nan 0.000 0.473 190 P HA -0.117 nan 4.420 nan 0.000 0.219 190 P C -0.644 176.657 177.300 0.002 0.000 1.150 190 P CA 1.334 64.436 63.100 0.005 0.000 0.814 190 P CB 0.410 32.125 31.700 0.025 0.000 0.787 191 D N -4.174 116.234 120.400 0.013 0.000 2.768 191 D HA 0.066 4.712 4.640 0.009 0.000 0.327 191 D C -0.426 175.888 176.300 0.025 0.000 1.302 191 D CA -0.675 53.334 54.000 0.014 0.000 0.897 191 D CB -0.341 40.468 40.800 0.015 0.000 1.420 191 D HN -0.258 nan 8.370 nan 0.000 0.494 192 D N -0.807 119.608 120.400 0.025 0.000 2.378 192 D HA -0.079 4.567 4.640 0.009 0.000 0.227 192 D C 1.239 177.562 176.300 0.038 0.000 1.012 192 D CA 0.827 54.847 54.000 0.035 0.000 0.905 192 D CB -0.401 40.417 40.800 0.031 0.000 0.895 192 D HN 0.294 nan 8.370 nan 0.000 0.532 193 S N -0.644 115.077 115.700 0.034 0.000 2.501 193 S HA 0.010 4.486 4.470 0.009 0.000 0.220 193 S C 0.839 175.466 174.600 0.044 0.000 0.997 193 S CA -0.577 57.644 58.200 0.034 0.000 0.919 193 S CB -0.382 62.834 63.200 0.028 0.000 0.778 193 S HN 0.220 nan 8.310 nan 0.000 0.523 194 L N 3.572 124.827 121.223 0.054 0.000 2.385 194 L HA 0.371 4.717 4.340 0.009 0.000 0.285 194 L C 0.193 177.112 176.870 0.081 0.000 1.125 194 L CA -0.337 54.546 54.840 0.071 0.000 0.890 194 L CB -0.197 41.911 42.059 0.082 0.000 1.251 194 L HN 0.288 nan 8.230 nan 0.000 0.445 195 E N 6.255 126.499 120.200 0.073 0.000 2.493 195 E HA 0.052 4.407 4.350 0.009 0.000 0.255 195 E C -2.127 174.532 176.600 0.098 0.000 0.999 195 E CA -1.294 55.149 56.400 0.072 0.000 0.934 195 E CB 0.557 30.285 29.700 0.046 0.000 0.940 195 E HN 0.460 nan 8.360 nan 0.000 0.473 196 P HA -0.045 nan 4.420 nan 0.000 0.272 196 P C -0.062 177.316 177.300 0.131 0.000 1.230 196 P CA -0.146 63.038 63.100 0.140 0.000 0.788 196 P CB 0.370 32.141 31.700 0.119 0.000 0.949 197 F N 2.302 122.273 119.950 0.035 0.000 2.091 197 F HA -0.242 4.290 4.527 0.007 0.000 0.299 197 F C 1.896 177.665 175.800 -0.051 0.000 1.103 197 F CA 1.603 59.571 58.000 -0.053 0.000 1.228 197 F CB -0.722 38.143 39.000 -0.225 0.000 0.984 197 F HN 0.255 nan 8.300 nan 0.000 0.477 198 F N 1.257 121.090 119.950 -0.195 0.000 2.234 198 F HA -0.127 4.406 4.527 0.009 0.000 0.299 198 F C 1.912 177.575 175.800 -0.228 0.000 1.087 198 F CA 2.002 59.838 58.000 -0.272 0.000 1.340 198 F CB -0.620 38.323 39.000 -0.095 0.000 1.031 198 F HN 0.020 nan 8.300 nan 0.000 0.500 199 D N -0.874 119.513 120.400 -0.022 0.000 2.117 199 D HA -0.168 4.478 4.640 0.009 0.000 0.197 199 D C 2.365 178.558 176.300 -0.178 0.000 0.987 199 D CA 1.643 55.623 54.000 -0.033 0.000 0.829 199 D CB -0.214 40.618 40.800 0.054 0.000 0.961 199 D HN 0.155 nan 8.370 nan 0.000 0.460 200 S N 0.290 115.842 115.700 -0.246 0.000 2.356 200 S HA -0.128 4.348 4.470 0.009 0.000 0.223 200 S C 1.777 176.140 174.600 -0.395 0.000 1.032 200 S CA 0.370 58.408 58.200 -0.270 0.000 1.005 200 S CB -0.328 62.728 63.200 -0.241 0.000 0.867 200 S HN 0.171 nan 8.310 nan 0.000 0.449 201 L N 2.173 122.996 121.223 -0.667 0.000 1.990 201 L HA -0.105 4.241 4.340 0.009 0.000 0.213 201 L C 2.222 178.795 176.870 -0.496 0.000 1.072 201 L CA 1.806 56.228 54.840 -0.696 0.000 0.755 201 L CB -0.892 40.553 42.059 -1.023 0.000 0.889 201 L HN 0.158 nan 8.230 nan 0.000 0.432 202 V N -0.185 119.417 119.914 -0.520 0.000 2.343 202 V HA -0.292 3.833 4.120 0.009 0.000 0.247 202 V C 2.638 178.616 176.094 -0.192 0.000 1.051 202 V CA 2.116 64.225 62.300 -0.319 0.000 1.036 202 V CB -0.781 30.905 31.823 -0.229 0.000 0.654 202 V HN 0.551 nan 8.190 nan 0.000 0.451 203 K N -0.204 120.091 120.400 -0.175 0.000 2.148 203 K HA -0.172 4.153 4.320 0.009 0.000 0.204 203 K C 2.067 178.585 176.600 -0.136 0.000 1.050 203 K CA 1.411 57.627 56.287 -0.118 0.000 0.942 203 K CB -0.012 32.435 32.500 -0.088 0.000 0.724 203 K HN 0.534 nan 8.250 nan 0.000 0.446 204 Q N -0.012 119.683 119.800 -0.176 0.000 2.408 204 Q HA 0.010 4.355 4.340 0.009 0.000 0.205 204 Q C 0.461 176.331 176.000 -0.217 0.000 0.919 204 Q CA 0.790 56.491 55.803 -0.171 0.000 0.932 204 Q CB 0.967 29.612 28.738 -0.155 0.000 1.058 204 Q HN 0.387 nan 8.270 nan 0.000 0.517 205 T N -4.174 110.231 114.554 -0.249 0.000 2.645 205 T HA 0.273 4.629 4.350 0.009 0.000 0.273 205 T C 0.019 174.525 174.700 -0.323 0.000 0.960 205 T CA -0.734 61.183 62.100 -0.305 0.000 1.051 205 T CB 0.698 69.449 68.868 -0.195 0.000 1.366 205 T HN 0.073 nan 8.240 nan 0.000 0.536 206 H N -1.163 117.883 119.070 -0.040 0.000 2.549 206 H HA 0.482 5.044 4.556 0.010 0.000 0.279 206 H C 0.168 175.491 175.328 -0.009 0.000 1.018 206 H CA -0.418 55.619 56.048 -0.018 0.000 1.175 206 H CB 0.270 30.031 29.762 -0.001 0.000 1.485 206 H HN 0.214 nan 8.280 nan 0.000 0.543 207 V N 3.291 123.227 119.914 0.036 0.000 2.540 207 V HA -0.003 4.123 4.120 0.009 0.000 0.297 207 V C -1.774 174.342 176.094 0.037 0.000 1.024 207 V CA -1.273 61.042 62.300 0.026 0.000 1.105 207 V CB 0.498 32.279 31.823 -0.069 0.000 0.938 207 V HN 0.160 nan 8.190 nan 0.000 0.482 208 P HA -0.002 nan 4.420 nan 0.000 0.266 208 P C 0.001 177.406 177.300 0.175 0.000 1.193 208 P CA 0.012 63.184 63.100 0.121 0.000 0.770 208 P CB 0.266 32.045 31.700 0.132 0.000 0.836 209 N N 3.449 122.264 118.700 0.193 0.000 2.971 209 N HA 0.210 4.955 4.740 0.009 0.000 0.294 209 N C -1.012 174.710 175.510 0.353 0.000 1.210 209 N CA 0.308 53.561 53.050 0.339 0.000 1.157 209 N CB -1.064 37.573 38.487 0.251 0.000 1.450 209 N HN 0.298 nan 8.380 nan 0.000 0.527 210 L N 1.822 123.299 121.223 0.422 0.000 2.672 210 L HA 0.541 4.887 4.340 0.009 0.000 0.256 210 L C -1.864 175.124 176.870 0.196 0.000 0.946 210 L CA -0.904 54.028 54.840 0.154 0.000 0.889 210 L CB 0.964 43.051 42.059 0.046 0.000 1.441 210 L HN 0.186 nan 8.230 nan 0.000 0.418 211 F N 1.249 121.117 119.950 -0.137 0.000 2.645 211 F HA 0.903 5.436 4.527 0.010 0.000 0.310 211 F C -1.011 174.702 175.800 -0.145 0.000 1.102 211 F CA -0.522 57.385 58.000 -0.155 0.000 0.952 211 F CB 1.768 40.607 39.000 -0.268 0.000 1.326 211 F HN 0.451 nan 8.300 nan 0.000 0.456 212 S N 1.843 117.557 115.700 0.023 0.000 2.549 212 S HA 0.859 5.335 4.470 0.009 0.000 0.280 212 S C -1.584 173.058 174.600 0.070 0.000 1.109 212 S CA -0.826 57.285 58.200 -0.148 0.000 0.905 212 S CB 1.839 64.790 63.200 -0.416 0.000 1.081 212 S HN 0.867 nan 8.310 nan 0.000 0.477 213 L N 1.896 123.132 121.223 0.022 0.000 2.362 213 L HA 0.577 4.923 4.340 0.009 0.000 0.275 213 L C -0.411 176.556 176.870 0.161 0.000 0.998 213 L CA -0.443 54.466 54.840 0.114 0.000 0.820 213 L CB 2.064 44.197 42.059 0.124 0.000 1.270 213 L HN 0.809 nan 8.230 nan 0.000 0.415 214 Q N 4.654 124.552 119.800 0.163 0.000 2.454 214 Q HA 0.485 4.831 4.340 0.009 0.000 0.255 214 Q C -1.638 174.310 176.000 -0.088 0.000 1.034 214 Q CA -0.514 55.362 55.803 0.122 0.000 0.736 214 Q CB 1.169 29.953 28.738 0.077 0.000 1.210 214 Q HN 0.621 nan 8.270 nan 0.000 0.500 215 L N 3.307 124.418 121.223 -0.187 0.000 2.264 215 L HA 0.466 4.812 4.340 0.009 0.000 0.289 215 L C -0.644 176.025 176.870 -0.334 0.000 1.044 215 L CA -0.843 53.682 54.840 -0.526 0.000 0.807 215 L CB 1.243 42.881 42.059 -0.701 0.000 1.192 215 L HN 0.672 nan 8.230 nan 0.000 0.425 216 c N 3.341 121.774 118.600 -0.278 0.000 2.225 216 c HA 0.492 5.067 4.570 0.009 0.000 0.323 216 c C 1.074 175.191 174.090 0.046 0.000 1.164 216 c CA -0.971 55.315 56.329 -0.071 0.000 1.565 216 c CB 0.014 42.499 42.510 -0.043 0.000 2.124 216 c HN 0.923 nan 8.230 nan 0.000 0.461 217 G N 1.798 110.618 108.800 0.033 0.000 2.432 217 G HA2 0.452 4.418 3.960 0.009 0.000 0.257 217 G HA3 0.452 4.418 3.960 0.009 0.000 0.257 217 G C 0.808 175.644 174.900 -0.105 0.000 1.238 217 G CA 0.243 45.363 45.100 0.033 0.000 0.838 217 G HN 0.943 nan 8.290 nan 0.000 0.547 218 A N 0.931 123.605 122.820 -0.243 0.000 2.016 218 A HA 0.405 4.731 4.320 0.009 0.000 0.217 218 A C 2.161 179.389 177.584 -0.594 0.000 1.162 218 A CA 1.693 53.396 52.037 -0.556 0.000 0.662 218 A CB -0.470 17.939 19.000 -0.985 0.000 0.812 218 A HN 2.306 nan 8.150 nan 0.000 0.450 219 G N -2.431 106.175 108.800 -0.323 0.000 2.175 219 G HA2 -0.190 3.776 3.960 0.009 0.000 0.244 219 G HA3 -0.190 3.776 3.960 0.009 0.000 0.244 219 G C 0.125 175.117 174.900 0.152 0.000 0.982 219 G CA 0.410 45.481 45.100 -0.049 0.000 0.641 219 G HN 1.524 nan 8.290 nan 0.000 0.527 220 F N -2.300 117.697 119.950 0.079 0.000 2.686 220 F HA 0.796 5.329 4.527 0.010 0.000 0.311 220 F C -2.969 172.840 175.800 0.015 0.000 1.128 220 F CA -2.905 55.124 58.000 0.049 0.000 0.946 220 F CB 0.239 39.262 39.000 0.039 0.000 1.336 220 F HN -0.058 nan 8.300 nan 0.000 0.457 221 P HA 0.333 nan 4.420 nan 0.000 0.268 221 P C -1.155 176.246 177.300 0.168 0.000 1.205 221 P CA 0.122 63.289 63.100 0.112 0.000 0.771 221 P CB 0.623 32.369 31.700 0.077 0.000 0.858 222 L N 3.073 124.332 121.223 0.060 0.000 2.343 222 L HA 0.380 4.726 4.340 0.009 0.000 0.278 222 L C 0.607 177.499 176.870 0.037 0.000 0.996 222 L CA -0.990 53.888 54.840 0.064 0.000 0.831 222 L CB 1.479 43.537 42.059 -0.001 0.000 1.232 222 L HN 0.402 nan 8.230 nan 0.000 0.413 223 N N 1.640 120.367 118.700 0.045 0.000 2.294 223 N HA 0.020 4.765 4.740 0.009 0.000 0.248 223 N C 0.846 176.363 175.510 0.012 0.000 1.300 223 N CA -0.422 52.641 53.050 0.021 0.000 0.925 223 N CB 0.307 38.805 38.487 0.019 0.000 1.188 223 N HN 0.665 nan 8.380 nan 0.000 0.512 224 Q N -1.015 118.786 119.800 0.001 0.000 2.096 224 Q HA -0.171 4.175 4.340 0.009 0.000 0.204 224 Q C 1.397 177.401 176.000 0.007 0.000 0.982 224 Q CA 1.988 57.790 55.803 -0.002 0.000 0.850 224 Q CB -0.526 28.204 28.738 -0.013 0.000 0.901 224 Q HN 0.596 nan 8.270 nan 0.000 0.422 225 S N 1.313 117.018 115.700 0.008 0.000 2.355 225 S HA -0.154 4.322 4.470 0.009 0.000 0.222 225 S C 1.769 176.383 174.600 0.022 0.000 1.031 225 S CA 1.492 59.699 58.200 0.012 0.000 0.993 225 S CB -0.210 62.995 63.200 0.008 0.000 0.859 225 S HN 0.453 nan 8.310 nan 0.000 0.453 226 E N 0.513 120.731 120.200 0.031 0.000 2.058 226 E HA -0.127 4.229 4.350 0.009 0.000 0.194 226 E C 2.114 178.736 176.600 0.037 0.000 0.997 226 E CA 1.232 57.659 56.400 0.045 0.000 0.801 226 E CB -0.350 29.393 29.700 0.072 0.000 0.746 226 E HN 0.284 nan 8.360 nan 0.000 0.450 227 V N 1.281 121.212 119.914 0.027 0.000 2.759 227 V HA -0.179 3.947 4.120 0.009 0.000 0.256 227 V C 1.855 177.972 176.094 0.038 0.000 1.080 227 V CA 1.267 63.577 62.300 0.017 0.000 1.101 227 V CB -0.197 31.631 31.823 0.008 0.000 0.698 227 V HN 0.232 nan 8.190 nan 0.000 0.477 228 L N -0.171 121.081 121.223 0.048 0.000 2.179 228 L HA 0.081 4.427 4.340 0.009 0.000 0.208 228 L C 2.539 179.439 176.870 0.050 0.000 1.096 228 L CA 1.288 56.169 54.840 0.068 0.000 0.779 228 L CB -0.586 41.505 42.059 0.053 0.000 0.922 228 L HN 0.395 nan 8.230 nan 0.000 0.443 229 A N -1.386 121.453 122.820 0.033 0.000 2.095 229 A HA 0.048 4.373 4.320 0.009 0.000 0.212 229 A C 1.394 178.987 177.584 0.016 0.000 1.162 229 A CA 0.113 52.164 52.037 0.024 0.000 0.753 229 A CB -0.008 19.006 19.000 0.023 0.000 0.840 229 A HN 0.241 nan 8.150 nan 0.000 0.468 230 S N -0.007 115.702 115.700 0.015 0.000 2.580 230 S HA 0.394 4.870 4.470 0.009 0.000 0.274 230 S C -0.091 174.501 174.600 -0.014 0.000 1.329 230 S CA -0.383 57.821 58.200 0.007 0.000 1.036 230 S CB 0.674 63.879 63.200 0.008 0.000 0.919 230 S HN 0.229 nan 8.310 nan 0.000 0.515 231 V N 4.852 124.758 119.914 -0.014 0.000 2.455 231 V HA 0.355 4.480 4.120 0.009 0.000 0.273 231 V C 1.430 177.519 176.094 -0.007 0.000 1.045 231 V CA 0.318 62.603 62.300 -0.025 0.000 0.976 231 V CB 0.792 32.599 31.823 -0.025 0.000 0.993 231 V HN 1.098 nan 8.190 nan 0.000 0.475 232 G N 2.847 111.649 108.800 0.005 0.000 3.088 232 G HA2 0.555 4.521 3.960 0.009 0.000 0.217 232 G HA3 0.555 4.521 3.960 0.009 0.000 0.217 232 G C 0.560 175.502 174.900 0.071 0.000 1.159 232 G CA 0.567 45.745 45.100 0.130 0.000 0.760 232 G HN 1.278 nan 8.290 nan 0.000 0.550 233 G N -1.046 107.742 108.800 -0.020 0.000 2.320 233 G HA2 0.357 4.323 3.960 0.009 0.000 0.274 233 G HA3 0.357 4.323 3.960 0.009 0.000 0.274 233 G C -1.201 173.669 174.900 -0.049 0.000 1.324 233 G CA -0.159 44.898 45.100 -0.072 0.000 0.957 233 G HN 0.657 nan 8.290 nan 0.000 0.481 234 S N -0.397 115.281 115.700 -0.036 0.000 2.541 234 S HA 0.734 5.210 4.470 0.009 0.000 0.280 234 S C -0.498 174.125 174.600 0.039 0.000 1.112 234 S CA -0.431 57.773 58.200 0.006 0.000 0.925 234 S CB 1.731 64.943 63.200 0.019 0.000 1.067 234 S HN 0.894 nan 8.310 nan 0.000 0.479 235 M N 4.423 124.047 119.600 0.041 0.000 2.053 235 M HA 0.479 4.965 4.480 0.009 0.000 0.297 235 M C -1.845 174.493 176.300 0.064 0.000 0.921 235 M CA -0.646 54.685 55.300 0.052 0.000 0.918 235 M CB 0.292 32.891 32.600 -0.001 0.000 1.499 235 M HN 0.449 nan 8.290 nan 0.000 0.422 236 I N 6.355 126.968 120.570 0.072 0.000 2.297 236 I HA 0.267 4.443 4.170 0.009 0.000 0.291 236 I C -0.103 176.008 176.117 -0.009 0.000 1.033 236 I CA -0.488 60.798 61.300 -0.022 0.000 1.253 236 I CB 0.515 38.443 38.000 -0.120 0.000 1.396 236 I HN 0.597 nan 8.210 nan 0.000 0.476 237 I N 5.613 126.202 120.570 0.031 0.000 2.312 237 I HA 0.304 4.480 4.170 0.009 0.000 0.291 237 I C 1.268 177.437 176.117 0.087 0.000 1.031 237 I CA 0.125 61.514 61.300 0.150 0.000 1.293 237 I CB 0.375 38.479 38.000 0.174 0.000 1.403 237 I HN 0.891 nan 8.210 nan 0.000 0.484 238 G N 4.396 113.287 108.800 0.152 0.000 2.157 238 G HA2 -0.094 3.872 3.960 0.009 0.000 0.239 238 G HA3 -0.094 3.872 3.960 0.009 0.000 0.239 238 G C 0.358 175.233 174.900 -0.042 0.000 0.982 238 G CA -0.114 45.050 45.100 0.107 0.000 0.650 238 G HN 1.153 nan 8.290 nan 0.000 0.527 239 G N -1.218 107.399 108.800 -0.304 0.000 2.554 239 G HA2 0.631 4.597 3.960 0.009 0.000 0.306 239 G HA3 0.631 4.597 3.960 0.009 0.000 0.306 239 G C -1.508 173.134 174.900 -0.430 0.000 1.320 239 G CA -0.508 44.319 45.100 -0.455 0.000 0.800 239 G HN 0.745 nan 8.290 nan 0.000 0.481 240 I N 1.172 121.605 120.570 -0.228 0.000 2.418 240 I HA 0.301 4.477 4.170 0.009 0.000 0.287 240 I C -1.260 174.869 176.117 0.019 0.000 1.008 240 I CA -0.650 60.619 61.300 -0.051 0.000 1.104 240 I CB 2.154 40.135 38.000 -0.032 0.000 1.264 240 I HN 0.354 nan 8.210 nan 0.000 0.438 241 D N 5.816 126.300 120.400 0.140 0.000 2.329 241 D HA 0.155 4.800 4.640 0.009 0.000 0.232 241 D C 0.911 177.226 176.300 0.025 0.000 1.088 241 D CA -0.266 53.819 54.000 0.143 0.000 0.835 241 D CB 0.890 41.796 40.800 0.177 0.000 1.078 241 D HN 0.507 nan 8.370 nan 0.000 0.495 242 H N 1.805 121.004 119.070 0.214 0.000 2.545 242 H HA -0.085 4.477 4.556 0.010 0.000 0.282 242 H C 1.771 176.954 175.328 -0.241 0.000 1.020 242 H CA 0.920 56.986 56.048 0.029 0.000 1.243 242 H CB 0.189 29.950 29.762 -0.002 0.000 1.377 242 H HN 0.389 nan 8.280 nan 0.000 0.581 243 S N 0.267 115.936 115.700 -0.052 0.000 2.562 243 S HA 0.037 4.513 4.470 0.009 0.000 0.221 243 S C 1.818 176.323 174.600 -0.158 0.000 0.975 243 S CA -0.004 58.132 58.200 -0.106 0.000 0.918 243 S CB -0.375 62.796 63.200 -0.050 0.000 0.772 243 S HN 0.273 nan 8.310 nan 0.000 0.531 244 L N 0.478 121.562 121.223 -0.231 0.000 2.591 244 L HA 0.307 4.652 4.340 0.009 0.000 0.228 244 L C 0.371 177.135 176.870 -0.176 0.000 1.133 244 L CA -0.167 54.475 54.840 -0.328 0.000 0.880 244 L CB -0.429 41.184 42.059 -0.744 0.000 1.033 244 L HN 0.569 nan 8.230 nan 0.000 0.450 245 Y N -2.512 117.666 120.300 -0.204 0.000 2.655 245 Y HA 0.699 5.255 4.550 0.009 0.000 0.336 245 Y C -0.352 175.560 175.900 0.019 0.000 1.154 245 Y CA -1.650 56.427 58.100 -0.039 0.000 1.055 245 Y CB 0.853 39.365 38.460 0.087 0.000 1.295 245 Y HN -0.107 nan 8.280 nan 0.000 0.465 246 T N -1.207 113.426 114.554 0.132 0.000 2.916 246 T HA 0.791 5.147 4.350 0.009 0.000 0.292 246 T C 0.345 175.153 174.700 0.180 0.000 1.055 246 T CA -0.277 61.842 62.100 0.031 0.000 1.009 246 T CB 1.115 70.004 68.868 0.035 0.000 1.118 246 T HN 2.334 nan 8.240 nan 0.000 0.497 247 G N 1.396 110.265 108.800 0.113 0.000 2.645 247 G HA2 -0.029 3.937 3.960 0.009 0.000 0.239 247 G HA3 -0.029 3.937 3.960 0.009 0.000 0.239 247 G C -0.223 174.833 174.900 0.261 0.000 1.331 247 G CA -0.244 44.958 45.100 0.169 0.000 0.890 247 G HN 1.251 nan 8.290 nan 0.000 0.572 248 S N -0.725 115.124 115.700 0.248 0.000 2.651 248 S HA 0.709 5.185 4.470 0.009 0.000 0.291 248 S C 0.319 174.985 174.600 0.111 0.000 1.141 248 S CA -0.624 57.682 58.200 0.178 0.000 1.027 248 S CB 1.444 64.660 63.200 0.026 0.000 1.043 248 S HN 0.654 nan 8.310 nan 0.000 0.530 249 L N 1.791 122.950 121.223 -0.106 0.000 2.276 249 L HA 0.413 4.759 4.340 0.009 0.000 0.286 249 L C -1.220 175.318 176.870 -0.552 0.000 1.061 249 L CA -0.308 54.326 54.840 -0.343 0.000 0.807 249 L CB 0.542 42.308 42.059 -0.488 0.000 1.177 249 L HN 0.623 nan 8.230 nan 0.000 0.429 250 W N 2.563 123.484 121.300 -0.632 0.000 2.587 250 W HA 0.469 5.134 4.660 0.009 0.000 0.324 250 W C -0.684 175.231 176.519 -1.007 0.000 1.040 250 W CA -0.327 56.488 57.345 -0.884 0.000 1.222 250 W CB 0.994 29.612 29.460 -1.404 0.000 1.381 250 W HN 0.201 nan 8.180 nan 0.000 0.483 251 Y N 1.466 121.563 120.300 -0.337 0.000 2.360 251 Y HA 0.539 5.095 4.550 0.009 0.000 0.337 251 Y C 0.609 176.634 175.900 0.209 0.000 1.039 251 Y CA -0.798 57.258 58.100 -0.073 0.000 1.109 251 Y CB 1.995 40.409 38.460 -0.077 0.000 1.201 251 Y HN 0.184 nan 8.280 nan 0.000 0.458 252 T N 4.466 119.324 114.554 0.507 0.000 2.856 252 T HA 0.504 4.860 4.350 0.009 0.000 0.283 252 T C -2.846 172.039 174.700 0.307 0.000 1.008 252 T CA -2.629 59.763 62.100 0.486 0.000 0.997 252 T CB 1.152 70.285 68.868 0.442 0.000 0.992 252 T HN 0.256 nan 8.240 nan 0.000 0.454 253 P HA 0.256 nan 4.420 nan 0.000 0.269 253 P C -0.598 176.815 177.300 0.188 0.000 1.209 253 P CA -0.113 63.095 63.100 0.180 0.000 0.776 253 P CB 0.350 32.138 31.700 0.147 0.000 0.876 254 I N 3.747 124.428 120.570 0.184 0.000 2.308 254 I HA 0.159 4.334 4.170 0.009 0.000 0.293 254 I C 1.936 178.162 176.117 0.181 0.000 1.078 254 I CA -0.050 61.385 61.300 0.225 0.000 1.292 254 I CB 0.535 38.698 38.000 0.273 0.000 1.423 254 I HN 0.456 nan 8.210 nan 0.000 0.493 255 R N 5.841 126.459 120.500 0.197 0.000 2.083 255 R HA -0.051 4.295 4.340 0.009 0.000 0.237 255 R C 0.876 177.258 176.300 0.137 0.000 1.137 255 R CA 1.455 57.654 56.100 0.165 0.000 0.951 255 R CB 0.269 30.684 30.300 0.192 0.000 0.851 255 R HN 0.593 nan 8.270 nan 0.000 0.434 256 R N -0.023 120.600 120.500 0.205 0.000 2.651 256 R HA 0.131 4.476 4.340 0.009 0.000 0.278 256 R C -1.466 174.959 176.300 0.207 0.000 1.010 256 R CA -0.498 55.681 56.100 0.132 0.000 0.896 256 R CB 1.719 32.040 30.300 0.034 0.000 1.211 256 R HN 0.097 nan 8.270 nan 0.000 0.456 257 E N 4.886 125.046 120.200 -0.066 0.000 1.964 257 E HA 0.087 4.442 4.350 0.009 0.000 0.264 257 E C -0.276 176.258 176.600 -0.110 0.000 1.120 257 E CA -0.115 56.007 56.400 -0.464 0.000 1.061 257 E CB 0.278 29.425 29.700 -0.921 0.000 1.190 257 E HN 0.509 nan 8.360 nan 0.000 0.459 258 W N 1.289 122.553 121.300 -0.060 0.000 4.565 258 W HA 0.179 4.844 4.660 0.008 0.000 0.169 258 W C -0.301 176.209 176.519 -0.014 0.000 3.393 258 W CA -0.198 57.134 57.345 -0.021 0.000 1.387 258 W CB -0.416 29.006 29.460 -0.064 0.000 1.999 258 W HN 0.010 nan 8.180 nan 0.000 0.487 259 Y N 0.501 120.566 120.300 -0.392 0.000 2.418 259 Y HA 0.357 4.913 4.550 0.010 0.000 0.327 259 Y C -0.195 175.604 175.900 -0.167 0.000 1.309 259 Y CA -0.617 57.249 58.100 -0.389 0.000 1.423 259 Y CB 0.169 38.262 38.460 -0.612 0.000 1.423 259 Y HN -0.176 nan 8.280 nan 0.000 0.532 260 Y N 0.871 121.347 120.300 0.292 0.000 2.632 260 Y HA 0.116 4.671 4.550 0.009 0.000 0.336 260 Y C 0.376 176.415 175.900 0.232 0.000 1.237 260 Y CA -0.385 57.909 58.100 0.322 0.000 1.595 260 Y CB -0.291 38.393 38.460 0.373 0.000 1.508 260 Y HN 0.407 nan 8.280 nan 0.000 0.480 261 E N 2.853 123.248 120.200 0.324 0.000 2.289 261 E HA 0.443 4.799 4.350 0.009 0.000 0.278 261 E C -0.687 176.070 176.600 0.261 0.000 1.032 261 E CA -0.529 56.035 56.400 0.273 0.000 0.854 261 E CB 0.818 30.757 29.700 0.398 0.000 1.046 261 E HN 0.423 nan 8.360 nan 0.000 0.409 262 V N 1.569 121.603 119.914 0.200 0.000 3.156 262 V HA 0.645 4.771 4.120 0.009 0.000 0.311 262 V C -0.511 175.660 176.094 0.128 0.000 1.208 262 V CA -1.015 61.385 62.300 0.166 0.000 1.063 262 V CB 1.653 33.563 31.823 0.145 0.000 1.098 262 V HN 0.624 nan 8.190 nan 0.000 0.452 263 I N 1.576 122.202 120.570 0.094 0.000 2.447 263 I HA 0.488 4.664 4.170 0.009 0.000 0.287 263 I C -0.789 175.342 176.117 0.023 0.000 1.023 263 I CA -0.403 60.945 61.300 0.081 0.000 1.083 263 I CB 1.867 39.923 38.000 0.095 0.000 1.245 263 I HN 0.493 nan 8.210 nan 0.000 0.434 264 I N 6.614 127.205 120.570 0.034 0.000 2.342 264 I HA 0.135 4.310 4.170 0.009 0.000 0.291 264 I C 1.117 177.282 176.117 0.081 0.000 1.010 264 I CA -0.289 61.003 61.300 -0.014 0.000 1.308 264 I CB 1.673 39.648 38.000 -0.043 0.000 1.400 264 I HN 0.495 nan 8.210 nan 0.000 0.488 265 V N 2.723 122.656 119.914 0.031 0.000 3.645 265 V HA 0.399 4.525 4.120 0.009 0.000 0.275 265 V C 0.503 176.632 176.094 0.058 0.000 1.356 265 V CA 0.038 62.379 62.300 0.069 0.000 1.051 265 V CB -0.069 31.764 31.823 0.016 0.000 0.828 265 V HN 0.876 nan 8.190 nan 0.000 0.441 266 R N -0.324 120.153 120.500 -0.039 0.000 2.634 266 R HA 0.681 5.027 4.340 0.009 0.000 0.263 266 R C -2.490 173.643 176.300 -0.278 0.000 1.060 266 R CA -0.361 55.634 56.100 -0.176 0.000 0.898 266 R CB 2.643 32.592 30.300 -0.585 0.000 1.253 266 R HN 0.049 nan 8.270 nan 0.000 0.461 267 V N 2.759 122.465 119.914 -0.348 0.000 2.638 267 V HA 0.485 4.611 4.120 0.009 0.000 0.306 267 V C -0.837 175.166 176.094 -0.151 0.000 1.052 267 V CA -0.737 61.360 62.300 -0.339 0.000 0.885 267 V CB 2.033 33.465 31.823 -0.653 0.000 0.999 267 V HN 0.796 nan 8.190 nan 0.000 0.424 268 E N 4.385 124.544 120.200 -0.067 0.000 2.288 268 E HA 0.620 4.976 4.350 0.009 0.000 0.268 268 E C -1.540 175.051 176.600 -0.015 0.000 0.885 268 E CA -0.897 55.489 56.400 -0.024 0.000 0.767 268 E CB 2.863 32.582 29.700 0.032 0.000 1.220 268 E HN 0.354 nan 8.360 nan 0.000 0.427 269 I N 2.983 123.552 120.570 -0.001 0.000 2.411 269 I HA 0.191 4.367 4.170 0.009 0.000 0.284 269 I C -0.278 175.865 176.117 0.043 0.000 1.012 269 I CA -0.760 60.554 61.300 0.023 0.000 1.119 269 I CB 0.755 38.761 38.000 0.010 0.000 1.261 269 I HN 0.570 nan 8.210 nan 0.000 0.448 270 N N 5.246 123.989 118.700 0.071 0.000 2.714 270 N HA -0.214 4.531 4.740 0.009 0.000 0.252 270 N C 1.259 176.796 175.510 0.044 0.000 1.014 270 N CA 1.323 54.414 53.050 0.068 0.000 0.735 270 N CB -0.843 37.689 38.487 0.075 0.000 0.924 270 N HN 1.122 nan 8.380 nan 0.000 0.540 271 G N -0.945 107.878 108.800 0.038 0.000 2.245 271 G HA2 -0.394 3.571 3.960 0.009 0.000 0.264 271 G HA3 -0.394 3.571 3.960 0.009 0.000 0.264 271 G C -0.040 174.864 174.900 0.007 0.000 0.985 271 G CA 0.748 45.864 45.100 0.027 0.000 0.625 271 G HN 0.689 nan 8.290 nan 0.000 0.536 272 Q N 1.043 120.846 119.800 0.005 0.000 2.294 272 Q HA 0.422 4.767 4.340 0.009 0.000 0.257 272 Q C -0.402 175.584 176.000 -0.023 0.000 0.955 272 Q CA -0.594 55.203 55.803 -0.009 0.000 0.936 272 Q CB 0.543 29.278 28.738 -0.005 0.000 1.188 272 Q HN 0.246 nan 8.270 nan 0.000 0.420 273 D N 3.668 124.045 120.400 -0.039 0.000 2.450 273 D HA -0.099 4.547 4.640 0.009 0.000 0.247 273 D C 0.685 176.973 176.300 -0.020 0.000 1.162 273 D CA -0.003 53.967 54.000 -0.051 0.000 0.879 273 D CB 0.879 41.637 40.800 -0.070 0.000 1.163 273 D HN 0.620 nan 8.370 nan 0.000 0.472 274 L N 4.492 125.716 121.223 0.001 0.000 2.275 274 L HA -0.024 4.322 4.340 0.009 0.000 0.215 274 L C 1.368 178.273 176.870 0.058 0.000 1.119 274 L CA 1.201 56.063 54.840 0.038 0.000 0.790 274 L CB -0.806 41.294 42.059 0.069 0.000 0.919 274 L HN 0.817 nan 8.230 nan 0.000 0.443 275 K N -0.136 120.298 120.400 0.057 0.000 3.148 275 K HA -0.234 4.091 4.320 0.009 0.000 0.267 275 K C -0.575 176.022 176.600 -0.004 0.000 0.996 275 K CA 0.601 56.899 56.287 0.019 0.000 0.737 275 K CB -1.098 31.395 32.500 -0.012 0.000 1.308 275 K HN 0.435 nan 8.250 nan 0.000 0.470 276 M N 0.589 120.186 119.600 -0.005 0.000 2.644 276 M HA 0.195 4.680 4.480 0.009 0.000 0.316 276 M C 0.085 176.198 176.300 -0.312 0.000 1.200 276 M CA -0.951 54.247 55.300 -0.170 0.000 0.944 276 M CB 1.096 33.554 32.600 -0.236 0.000 1.691 276 M HN 0.099 nan 8.290 nan 0.000 0.471 277 D N 1.387 121.616 120.400 -0.284 0.000 2.472 277 D HA -0.019 4.626 4.640 0.009 0.000 0.248 277 D C 1.143 177.182 176.300 -0.436 0.000 1.174 277 D CA -0.106 53.742 54.000 -0.253 0.000 0.883 277 D CB 0.950 41.643 40.800 -0.178 0.000 1.149 277 D HN 0.854 nan 8.370 nan 0.000 0.488 278 c N 3.687 122.093 118.600 -0.324 0.000 2.400 278 c HA -0.081 4.495 4.570 0.009 0.000 0.291 278 c C 2.226 176.198 174.090 -0.197 0.000 1.372 278 c CA 0.265 56.416 56.329 -0.296 0.000 1.800 278 c CB -0.830 41.691 42.510 0.019 0.000 1.869 278 c HN 0.715 nan 8.230 nan 0.000 0.533 279 K N 0.841 121.153 120.400 -0.145 0.000 2.211 279 K HA -0.109 4.216 4.320 0.009 0.000 0.203 279 K C 2.113 178.687 176.600 -0.043 0.000 1.050 279 K CA 1.304 57.578 56.287 -0.023 0.000 0.945 279 K CB -0.147 32.359 32.500 0.010 0.000 0.732 279 K HN 0.478 nan 8.250 nan 0.000 0.451 280 E N 0.031 120.107 120.200 -0.207 0.000 2.153 280 E HA -0.199 4.157 4.350 0.009 0.000 0.194 280 E C 1.760 178.355 176.600 -0.008 0.000 0.988 280 E CA 1.289 57.591 56.400 -0.164 0.000 0.811 280 E CB -0.293 29.243 29.700 -0.274 0.000 0.746 280 E HN 0.566 nan 8.360 nan 0.000 0.466 281 Y N 0.641 120.965 120.300 0.040 0.000 2.421 281 Y HA -0.040 4.515 4.550 0.009 0.000 0.292 281 Y C 1.410 177.335 175.900 0.041 0.000 1.136 281 Y CA 0.299 58.417 58.100 0.029 0.000 1.255 281 Y CB 0.174 38.636 38.460 0.003 0.000 0.991 281 Y HN 0.011 nan 8.280 nan 0.000 0.552 282 N N -0.999 117.821 118.700 0.200 0.000 2.282 282 N HA -0.013 4.733 4.740 0.009 0.000 0.240 282 N C -1.143 174.452 175.510 0.142 0.000 1.182 282 N CA -0.071 53.077 53.050 0.164 0.000 0.874 282 N CB 0.254 38.852 38.487 0.184 0.000 1.126 282 N HN 0.198 nan 8.380 nan 0.000 0.516 283 Y N 3.009 123.265 120.300 -0.073 0.000 2.454 283 Y HA 0.152 4.708 4.550 0.010 0.000 0.345 283 Y C 0.598 176.368 175.900 -0.217 0.000 0.970 283 Y CA -1.111 56.814 58.100 -0.292 0.000 1.204 283 Y CB 0.463 38.726 38.460 -0.327 0.000 1.122 283 Y HN 0.004 nan 8.280 nan 0.000 0.514 284 D N 3.875 123.874 120.400 -0.668 0.000 2.363 284 D HA 0.113 4.758 4.640 0.009 0.000 0.214 284 D C -0.575 175.760 176.300 0.059 0.000 1.093 284 D CA 0.025 53.733 54.000 -0.486 0.000 0.837 284 D CB 0.060 40.602 40.800 -0.430 0.000 0.948 284 D HN 0.620 nan 8.370 nan 0.000 0.507 285 K N -2.357 118.052 120.400 0.016 0.000 2.736 285 K HA 0.521 4.847 4.320 0.009 0.000 0.290 285 K C -1.692 174.919 176.600 0.017 0.000 1.033 285 K CA -0.844 55.507 56.287 0.108 0.000 0.852 285 K CB 0.798 33.387 32.500 0.148 0.000 1.494 285 K HN -0.179 nan 8.250 nan 0.000 0.378 286 S N 1.120 116.848 115.700 0.047 0.000 2.594 286 S HA 0.653 5.129 4.470 0.009 0.000 0.296 286 S C -0.540 174.068 174.600 0.013 0.000 1.124 286 S CA -0.853 57.357 58.200 0.017 0.000 1.011 286 S CB 0.542 63.773 63.200 0.052 0.000 1.016 286 S HN 0.574 nan 8.310 nan 0.000 0.485 287 I N -0.718 119.833 120.570 -0.032 0.000 2.934 287 I HA 0.787 4.963 4.170 0.009 0.000 0.306 287 I C -1.186 174.983 176.117 0.087 0.000 1.110 287 I CA -1.333 59.975 61.300 0.013 0.000 1.019 287 I CB 1.828 39.738 38.000 -0.150 0.000 1.227 287 I HN 0.235 nan 8.210 nan 0.000 0.434 288 V N 2.714 122.747 119.914 0.199 0.000 2.350 288 V HA 0.385 4.511 4.120 0.009 0.000 0.276 288 V C -0.841 175.401 176.094 0.246 0.000 1.028 288 V CA 0.097 62.536 62.300 0.232 0.000 0.860 288 V CB 0.884 32.866 31.823 0.266 0.000 0.990 288 V HN 0.742 nan 8.190 nan 0.000 0.453 289 D N 2.988 123.486 120.400 0.163 0.000 2.402 289 D HA 0.206 4.851 4.640 0.009 0.000 0.252 289 D C 1.025 177.379 176.300 0.090 0.000 1.294 289 D CA -0.108 53.965 54.000 0.122 0.000 0.948 289 D CB 1.956 42.795 40.800 0.065 0.000 1.202 289 D HN 0.477 nan 8.370 nan 0.000 0.561 290 S N 1.292 117.036 115.700 0.073 0.000 2.481 290 S HA 0.006 4.482 4.470 0.009 0.000 0.231 290 S C 1.780 176.399 174.600 0.032 0.000 0.996 290 S CA 0.646 58.877 58.200 0.053 0.000 0.942 290 S CB 0.077 63.283 63.200 0.011 0.000 0.768 290 S HN 0.396 nan 8.310 nan 0.000 0.520 291 G N 0.374 109.172 108.800 -0.003 0.000 2.985 291 G HA2 0.312 4.278 3.960 0.009 0.000 0.209 291 G HA3 0.312 4.278 3.960 0.009 0.000 0.209 291 G C 0.035 174.914 174.900 -0.034 0.000 1.165 291 G CA 0.041 45.108 45.100 -0.054 0.000 0.776 291 G HN 0.483 nan 8.290 nan 0.000 0.541 292 T N -0.280 114.279 114.554 0.008 0.000 2.848 292 T HA 0.360 4.716 4.350 0.009 0.000 0.285 292 T C 1.187 175.909 174.700 0.037 0.000 0.995 292 T CA -0.422 61.686 62.100 0.013 0.000 0.970 292 T CB 2.064 70.936 68.868 0.005 0.000 0.976 292 T HN -0.048 nan 8.240 nan 0.000 0.441 293 T N 3.075 117.651 114.554 0.037 0.000 2.614 293 T HA -0.050 4.306 4.350 0.009 0.000 0.263 293 T C 1.117 175.843 174.700 0.043 0.000 1.055 293 T CA 1.150 63.280 62.100 0.050 0.000 1.162 293 T CB -0.170 68.722 68.868 0.039 0.000 0.863 293 T HN 0.456 nan 8.240 nan 0.000 0.414 294 N N 1.298 120.007 118.700 0.015 0.000 2.381 294 N HA 0.325 5.071 4.740 0.009 0.000 0.254 294 N C -0.638 174.870 175.510 -0.003 0.000 1.264 294 N CA -0.654 52.392 53.050 -0.007 0.000 0.942 294 N CB 0.142 38.603 38.487 -0.044 0.000 1.190 294 N HN 0.106 nan 8.380 nan 0.000 0.495 295 L N 1.073 122.285 121.223 -0.018 0.000 2.313 295 L HA 0.265 4.610 4.340 0.009 0.000 0.282 295 L C -0.156 176.702 176.870 -0.020 0.000 1.092 295 L CA 0.145 54.980 54.840 -0.009 0.000 0.831 295 L CB -0.136 41.913 42.059 -0.017 0.000 1.159 295 L HN 0.356 nan 8.230 nan 0.000 0.442 296 R N 5.923 126.414 120.500 -0.016 0.000 2.393 296 R HA 0.707 5.052 4.340 0.009 0.000 0.310 296 R C -1.229 175.074 176.300 0.004 0.000 0.968 296 R CA -0.723 55.361 56.100 -0.027 0.000 0.867 296 R CB 1.432 31.698 30.300 -0.056 0.000 1.124 296 R HN 0.620 nan 8.270 nan 0.000 0.450 297 L N 3.530 124.782 121.223 0.048 0.000 2.370 297 L HA 0.520 4.866 4.340 0.009 0.000 0.266 297 L C -2.352 174.575 176.870 0.095 0.000 1.002 297 L CA -2.681 52.221 54.840 0.103 0.000 0.818 297 L CB 2.369 44.548 42.059 0.200 0.000 1.325 297 L HN 0.259 nan 8.230 nan 0.000 0.418 298 P HA -0.042 nan 4.420 nan 0.000 0.265 298 P C 0.285 177.672 177.300 0.144 0.000 1.187 298 P CA 0.154 63.309 63.100 0.093 0.000 0.766 298 P CB 0.664 32.447 31.700 0.138 0.000 0.820 299 K N 3.878 124.346 120.400 0.113 0.000 2.049 299 K HA -0.292 4.033 4.320 0.009 0.000 0.219 299 K C 1.367 178.079 176.600 0.186 0.000 1.056 299 K CA 2.129 58.500 56.287 0.140 0.000 0.946 299 K CB -0.152 32.405 32.500 0.095 0.000 0.723 299 K HN 0.299 nan 8.250 nan 0.000 0.453 300 K N -0.043 120.440 120.400 0.137 0.000 2.097 300 K HA -0.105 4.221 4.320 0.009 0.000 0.206 300 K C 2.049 178.717 176.600 0.113 0.000 1.049 300 K CA 1.509 57.855 56.287 0.099 0.000 0.933 300 K CB -0.010 32.517 32.500 0.045 0.000 0.717 300 K HN 0.043 nan 8.250 nan 0.000 0.442 301 V N 0.954 120.961 119.914 0.154 0.000 2.379 301 V HA -0.209 3.916 4.120 0.009 0.000 0.245 301 V C 1.935 178.125 176.094 0.160 0.000 1.044 301 V CA 1.444 63.850 62.300 0.178 0.000 1.036 301 V CB -0.522 31.447 31.823 0.243 0.000 0.664 301 V HN 0.204 nan 8.190 nan 0.000 0.453 302 F N 1.552 121.538 119.950 0.061 0.000 2.095 302 F HA -0.194 4.339 4.527 0.010 0.000 0.298 302 F C 2.390 178.220 175.800 0.050 0.000 1.104 302 F CA 2.140 60.175 58.000 0.058 0.000 1.232 302 F CB -0.251 38.785 39.000 0.060 0.000 0.987 302 F HN 0.213 nan 8.300 nan 0.000 0.475 303 E N 0.227 120.473 120.200 0.077 0.000 2.085 303 E HA -0.225 4.131 4.350 0.009 0.000 0.194 303 E C 2.370 178.898 176.600 -0.121 0.000 0.994 303 E CA 1.158 57.535 56.400 -0.038 0.000 0.801 303 E CB -0.495 29.244 29.700 0.066 0.000 0.743 303 E HN 0.515 nan 8.360 nan 0.000 0.453 304 A N 1.441 124.227 122.820 -0.056 0.000 1.898 304 A HA -0.042 4.283 4.320 0.009 0.000 0.216 304 A C 2.385 179.908 177.584 -0.102 0.000 1.181 304 A CA 1.545 53.547 52.037 -0.057 0.000 0.620 304 A CB -0.569 18.434 19.000 0.004 0.000 0.819 304 A HN 0.284 nan 8.150 nan 0.000 0.442 305 A N -0.660 122.090 122.820 -0.115 0.000 1.873 305 A HA -0.012 4.314 4.320 0.009 0.000 0.215 305 A C 2.335 179.788 177.584 -0.218 0.000 1.186 305 A CA 1.753 53.709 52.037 -0.134 0.000 0.616 305 A CB -1.134 17.804 19.000 -0.102 0.000 0.823 305 A HN 0.856 nan 8.150 nan 0.000 0.442 306 V N 0.248 119.930 119.914 -0.387 0.000 2.407 306 V HA -0.250 3.876 4.120 0.009 0.000 0.248 306 V C 2.394 178.193 176.094 -0.491 0.000 1.055 306 V CA 2.846 64.844 62.300 -0.504 0.000 1.049 306 V CB -0.549 30.851 31.823 -0.705 0.000 0.662 306 V HN 0.689 nan 8.190 nan 0.000 0.455 307 K N -0.452 119.742 120.400 -0.344 0.000 2.057 307 K HA -0.182 4.144 4.320 0.009 0.000 0.207 307 K C 2.416 178.886 176.600 -0.217 0.000 1.049 307 K CA 1.897 58.021 56.287 -0.271 0.000 0.931 307 K CB -0.380 32.016 32.500 -0.174 0.000 0.714 307 K HN 0.531 nan 8.250 nan 0.000 0.440 308 S N 0.440 116.041 115.700 -0.165 0.000 2.371 308 S HA -0.042 4.434 4.470 0.009 0.000 0.224 308 S C 1.902 176.451 174.600 -0.084 0.000 1.029 308 S CA 0.914 59.053 58.200 -0.101 0.000 0.978 308 S CB -0.204 62.957 63.200 -0.065 0.000 0.833 308 S HN 0.349 nan 8.310 nan 0.000 0.466 309 I N 1.152 121.658 120.570 -0.107 0.000 2.315 309 I HA -0.169 4.007 4.170 0.009 0.000 0.248 309 I C 2.482 178.576 176.117 -0.040 0.000 1.117 309 I CA 1.145 62.447 61.300 0.003 0.000 1.404 309 I CB -0.291 37.760 38.000 0.085 0.000 1.071 309 I HN 0.276 nan 8.210 nan 0.000 0.419 310 K N 1.086 121.288 120.400 -0.330 0.000 2.057 310 K HA -0.131 4.195 4.320 0.009 0.000 0.207 310 K C 2.315 178.869 176.600 -0.077 0.000 1.049 310 K CA 1.534 57.642 56.287 -0.297 0.000 0.931 310 K CB -0.293 31.883 32.500 -0.540 0.000 0.714 310 K HN 0.291 nan 8.250 nan 0.000 0.440 311 A N 1.599 124.362 122.820 -0.096 0.000 1.902 311 A HA -0.126 4.200 4.320 0.009 0.000 0.217 311 A C 2.381 179.958 177.584 -0.011 0.000 1.181 311 A CA 1.879 53.888 52.037 -0.048 0.000 0.623 311 A CB -0.684 18.283 19.000 -0.055 0.000 0.818 311 A HN 0.342 nan 8.150 nan 0.000 0.443 312 A N 0.040 122.865 122.820 0.008 0.000 1.969 312 A HA -0.007 4.319 4.320 0.009 0.000 0.218 312 A C 2.151 179.749 177.584 0.023 0.000 1.169 312 A CA 1.938 53.995 52.037 0.033 0.000 0.635 312 A CB -0.636 18.409 19.000 0.075 0.000 0.810 312 A HN 1.040 nan 8.150 nan 0.000 0.445 313 S N -0.102 115.617 115.700 0.031 0.000 2.583 313 S HA 0.102 4.578 4.470 0.009 0.000 0.239 313 S C 1.309 175.929 174.600 0.033 0.000 0.966 313 S CA 0.575 58.753 58.200 -0.038 0.000 0.973 313 S CB -0.433 62.674 63.200 -0.156 0.000 0.794 313 S HN 0.737 nan 8.310 nan 0.000 0.463 314 S N 1.812 117.527 115.700 0.024 0.000 2.465 314 S HA -0.168 4.307 4.470 0.009 0.000 0.241 314 S C 1.827 176.417 174.600 -0.016 0.000 1.000 314 S CA 1.356 59.566 58.200 0.017 0.000 0.964 314 S CB -1.505 61.694 63.200 -0.002 0.000 0.763 314 S HN 0.786 nan 8.310 nan 0.000 0.512 315 T N -1.725 112.809 114.554 -0.033 0.000 3.113 315 T HA 0.144 4.500 4.350 0.009 0.000 0.263 315 T C 0.313 174.964 174.700 -0.081 0.000 1.143 315 T CA 0.678 62.748 62.100 -0.049 0.000 1.090 315 T CB -0.314 68.527 68.868 -0.046 0.000 0.922 315 T HN 0.470 nan 8.240 nan 0.000 0.521 316 E N 0.651 120.783 120.200 -0.114 0.000 2.246 316 E HA 0.550 4.906 4.350 0.009 0.000 0.266 316 E C -1.246 175.097 176.600 -0.428 0.000 0.880 316 E CA -0.848 55.383 56.400 -0.282 0.000 0.762 316 E CB 1.687 31.220 29.700 -0.279 0.000 1.180 316 E HN 0.062 nan 8.360 nan 0.000 0.416 317 K N 3.830 123.958 120.400 -0.453 0.000 2.211 317 K HA 0.451 4.777 4.320 0.009 0.000 0.275 317 K C -1.600 174.691 176.600 -0.514 0.000 1.024 317 K CA -0.218 55.892 56.287 -0.295 0.000 0.887 317 K CB 0.239 32.663 32.500 -0.128 0.000 1.084 317 K HN 0.387 nan 8.250 nan 0.000 0.463 318 F N 5.700 125.733 119.950 0.137 0.000 2.480 318 F HA 0.450 4.982 4.527 0.010 0.000 0.329 318 F C -1.626 174.255 175.800 0.134 0.000 1.091 318 F CA -2.079 55.916 58.000 -0.009 0.000 0.972 318 F CB 1.492 40.311 39.000 -0.301 0.000 1.150 318 F HN 0.525 nan 8.300 nan 0.000 0.467 319 P HA 0.018 nan 4.420 nan 0.000 0.269 319 P C -0.132 177.354 177.300 0.310 0.000 1.215 319 P CA -0.116 63.112 63.100 0.212 0.000 0.780 319 P CB 1.195 32.967 31.700 0.120 0.000 0.898 320 D N 2.138 122.711 120.400 0.289 0.000 2.158 320 D HA -0.141 4.505 4.640 0.009 0.000 0.197 320 D C 2.186 178.651 176.300 0.275 0.000 0.995 320 D CA 1.988 56.181 54.000 0.322 0.000 0.846 320 D CB -0.938 39.994 40.800 0.220 0.000 0.941 320 D HN 0.657 nan 8.370 nan 0.000 0.456 321 G N 0.211 109.132 108.800 0.201 0.000 2.442 321 G HA2 -0.296 3.669 3.960 0.009 0.000 0.219 321 G HA3 -0.296 3.669 3.960 0.009 0.000 0.219 321 G C 1.457 176.457 174.900 0.166 0.000 1.141 321 G CA 0.470 45.668 45.100 0.164 0.000 0.763 321 G HN 0.256 nan 8.290 nan 0.000 0.554 322 F N 0.435 120.377 119.950 -0.014 0.000 2.075 322 F HA -0.010 4.523 4.527 0.010 0.000 0.297 322 F C 2.296 178.004 175.800 -0.154 0.000 1.113 322 F CA 1.225 59.124 58.000 -0.169 0.000 1.218 322 F CB -0.421 38.336 39.000 -0.406 0.000 0.984 322 F HN 0.236 nan 8.300 nan 0.000 0.472 323 W N 0.466 121.738 121.300 -0.048 0.000 2.525 323 W HA -0.036 4.630 4.660 0.009 0.000 0.259 323 W C 1.782 178.393 176.519 0.154 0.000 1.253 323 W CA 0.377 57.611 57.345 -0.185 0.000 1.262 323 W CB -0.484 28.922 29.460 -0.089 0.000 1.122 323 W HN -0.000 nan 8.180 nan 0.000 0.607 324 L N 0.419 121.830 121.223 0.312 0.000 2.591 324 L HA 0.249 4.594 4.340 0.009 0.000 0.228 324 L C 1.913 178.898 176.870 0.193 0.000 1.133 324 L CA 0.629 55.633 54.840 0.274 0.000 0.880 324 L CB -0.958 41.216 42.059 0.192 0.000 1.033 324 L HN 0.243 nan 8.230 nan 0.000 0.450 325 G N 0.353 109.252 108.800 0.164 0.000 2.168 325 G HA2 -0.307 3.659 3.960 0.009 0.000 0.257 325 G HA3 -0.307 3.659 3.960 0.009 0.000 0.257 325 G C 0.746 175.682 174.900 0.060 0.000 0.997 325 G CA 0.787 45.940 45.100 0.089 0.000 0.708 325 G HN 0.518 nan 8.290 nan 0.000 0.520 326 E N -0.439 119.805 120.200 0.074 0.000 2.099 326 E HA 0.064 4.419 4.350 0.009 0.000 0.191 326 E C 1.453 178.099 176.600 0.078 0.000 0.962 326 E CA 0.924 57.367 56.400 0.071 0.000 0.826 326 E CB 0.044 29.790 29.700 0.076 0.000 0.788 326 E HN 0.847 nan 8.360 nan 0.000 0.461 327 Q N 1.404 121.266 119.800 0.102 0.000 2.306 327 Q HA 0.457 4.803 4.340 0.009 0.000 0.265 327 Q C -0.496 175.606 176.000 0.169 0.000 1.022 327 Q CA -1.097 54.773 55.803 0.112 0.000 0.853 327 Q CB 1.510 30.307 28.738 0.099 0.000 1.327 327 Q HN -0.032 nan 8.270 nan 0.000 0.449 328 L N 0.200 121.495 121.223 0.119 0.000 2.421 328 L HA 0.742 5.088 4.340 0.009 0.000 0.263 328 L C -0.205 176.688 176.870 0.038 0.000 1.122 328 L CA -0.790 54.126 54.840 0.126 0.000 0.804 328 L CB 0.858 42.953 42.059 0.060 0.000 1.150 328 L HN 0.570 nan 8.230 nan 0.000 0.457 329 V N -2.006 117.876 119.914 -0.052 0.000 2.823 329 V HA 0.859 4.984 4.120 0.009 0.000 0.312 329 V C -0.389 175.458 176.094 -0.411 0.000 1.072 329 V CA -0.568 61.523 62.300 -0.349 0.000 0.937 329 V CB 1.097 32.510 31.823 -0.684 0.000 1.013 329 V HN 1.077 nan 8.190 nan 0.000 0.430 330 c N 3.151 121.426 118.600 -0.542 0.000 2.889 330 c HA 0.821 5.396 4.570 0.009 0.000 0.307 330 c C -0.848 172.937 174.090 -0.508 0.000 1.251 330 c CA -0.438 55.676 56.329 -0.359 0.000 1.593 330 c CB 1.755 44.165 42.510 -0.166 0.000 2.104 330 c HN 0.995 nan 8.230 nan 0.000 0.476 331 W N 0.705 122.026 121.300 0.034 0.000 2.950 331 W HA 0.427 5.092 4.660 0.009 0.000 0.340 331 W C -0.249 176.277 176.519 0.012 0.000 1.139 331 W CA -0.453 56.904 57.345 0.019 0.000 1.188 331 W CB 1.175 30.643 29.460 0.014 0.000 1.426 331 W HN 0.718 nan 8.180 nan 0.000 0.531 332 Q N 1.538 121.482 119.800 0.241 0.000 2.349 332 Q HA 0.286 4.631 4.340 0.009 0.000 0.287 332 Q C 0.442 176.523 176.000 0.136 0.000 1.044 332 Q CA 0.155 56.040 55.803 0.136 0.000 0.918 332 Q CB 0.887 29.685 28.738 0.100 0.000 1.242 332 Q HN 0.466 nan 8.270 nan 0.000 0.405 333 A N 3.233 126.108 122.820 0.091 0.000 2.592 333 A HA 0.223 4.548 4.320 0.009 0.000 0.250 333 A C 1.265 178.898 177.584 0.081 0.000 1.017 333 A CA 0.928 53.013 52.037 0.079 0.000 0.794 333 A CB -1.108 17.918 19.000 0.043 0.000 0.917 333 A HN 1.420 nan 8.150 nan 0.000 0.515 334 G N 1.861 110.723 108.800 0.103 0.000 2.184 334 G HA2 -0.287 3.678 3.960 0.009 0.000 0.264 334 G HA3 -0.287 3.678 3.960 0.009 0.000 0.264 334 G C 0.919 175.864 174.900 0.076 0.000 0.975 334 G CA 1.324 46.483 45.100 0.099 0.000 0.642 334 G HN 2.190 nan 8.290 nan 0.000 0.536 335 T N -1.263 113.324 114.554 0.055 0.000 3.163 335 T HA 0.395 4.751 4.350 0.009 0.000 0.252 335 T C 0.932 175.495 174.700 -0.229 0.000 1.056 335 T CA 0.900 62.989 62.100 -0.019 0.000 0.947 335 T CB 0.145 69.033 68.868 0.033 0.000 1.016 335 T HN 0.394 nan 8.240 nan 0.000 0.554 336 T N 6.027 120.386 114.554 -0.325 0.000 2.800 336 T HA 0.116 4.471 4.350 0.009 0.000 0.283 336 T C -1.971 172.088 174.700 -1.067 0.000 0.999 336 T CA -0.458 61.051 62.100 -0.986 0.000 1.176 336 T CB 0.586 68.779 68.868 -1.125 0.000 0.973 336 T HN 0.288 nan 8.240 nan 0.000 0.519 337 P HA 0.101 nan 4.420 nan 0.000 0.220 337 P C 0.300 177.424 177.300 -0.294 0.000 1.806 337 P CA -0.395 62.373 63.100 -0.555 0.000 0.976 337 P CB -0.282 31.152 31.700 -0.443 0.000 1.952 338 W N 2.385 123.615 121.300 -0.116 0.000 2.305 338 W HA -0.293 4.373 4.660 0.009 0.000 0.308 338 W C 2.161 178.745 176.519 0.108 0.000 1.226 338 W CA 1.679 59.019 57.345 -0.009 0.000 1.253 338 W CB -1.568 27.866 29.460 -0.043 0.000 1.146 338 W HN 0.308 nan 8.180 nan 0.000 0.507 339 N N 1.547 120.412 118.700 0.275 0.000 2.364 339 N HA -0.201 4.545 4.740 0.009 0.000 0.183 339 N C 1.442 177.023 175.510 0.119 0.000 1.022 339 N CA 1.993 55.149 53.050 0.176 0.000 0.883 339 N CB -1.045 37.490 38.487 0.081 0.000 0.965 339 N HN 0.430 nan 8.380 nan 0.000 0.438 340 I N -4.064 116.547 120.570 0.068 0.000 3.059 340 I HA 0.209 4.384 4.170 0.009 0.000 0.270 340 I C -0.365 175.717 176.117 -0.058 0.000 1.238 340 I CA -0.136 61.138 61.300 -0.044 0.000 1.478 340 I CB -0.269 37.632 38.000 -0.164 0.000 1.097 340 I HN -0.156 nan 8.210 nan 0.000 0.455 341 F N 4.106 124.153 119.950 0.163 0.000 2.396 341 F HA 0.489 5.022 4.527 0.010 0.000 0.343 341 F C -1.906 174.052 175.800 0.263 0.000 1.104 341 F CA -2.533 55.621 58.000 0.257 0.000 1.161 341 F CB 0.415 39.579 39.000 0.273 0.000 1.146 341 F HN -0.109 nan 8.300 nan 0.000 0.522 342 P HA 0.223 nan 4.420 nan 0.000 0.279 342 P C -0.854 176.690 177.300 0.408 0.000 1.252 342 P CA -0.291 63.014 63.100 0.342 0.000 0.811 342 P CB 1.825 33.671 31.700 0.243 0.000 1.035 343 V N -0.067 120.012 119.914 0.275 0.000 2.904 343 V HA 0.508 4.634 4.120 0.009 0.000 0.305 343 V C 0.155 176.373 176.094 0.206 0.000 1.067 343 V CA -0.645 61.813 62.300 0.263 0.000 1.044 343 V CB 0.491 32.413 31.823 0.165 0.000 1.050 343 V HN 0.320 nan 8.190 nan 0.000 0.475 344 I N 2.464 123.147 120.570 0.188 0.000 2.418 344 I HA 0.446 4.622 4.170 0.009 0.000 0.287 344 I C -0.115 176.017 176.117 0.025 0.000 1.008 344 I CA -0.138 61.207 61.300 0.075 0.000 1.104 344 I CB 1.955 39.970 38.000 0.024 0.000 1.264 344 I HN 0.697 nan 8.210 nan 0.000 0.438 345 S N 7.170 122.853 115.700 -0.028 0.000 2.454 345 S HA 0.645 5.120 4.470 0.009 0.000 0.306 345 S C -0.432 174.080 174.600 -0.146 0.000 1.100 345 S CA -0.609 57.526 58.200 -0.109 0.000 1.087 345 S CB 1.341 64.466 63.200 -0.125 0.000 1.019 345 S HN 0.360 nan 8.310 nan 0.000 0.480 346 L N 3.768 124.833 121.223 -0.263 0.000 2.319 346 L HA 0.474 4.819 4.340 0.009 0.000 0.281 346 L C -1.321 175.309 176.870 -0.401 0.000 1.005 346 L CA -0.801 53.868 54.840 -0.284 0.000 0.828 346 L CB 0.703 42.572 42.059 -0.317 0.000 1.227 346 L HN 0.604 nan 8.230 nan 0.000 0.415 347 Y N 3.940 123.980 120.300 -0.432 0.000 2.316 347 Y HA 0.483 5.038 4.550 0.009 0.000 0.331 347 Y C 0.177 175.780 175.900 -0.496 0.000 1.083 347 Y CA -0.338 57.474 58.100 -0.480 0.000 1.206 347 Y CB 0.918 39.143 38.460 -0.392 0.000 1.195 347 Y HN 0.360 nan 8.280 nan 0.000 0.497 348 L N 4.040 124.885 121.223 -0.630 0.000 2.342 348 L HA 0.488 4.833 4.340 0.009 0.000 0.271 348 L C 0.008 176.661 176.870 -0.361 0.000 1.008 348 L CA -1.143 53.352 54.840 -0.574 0.000 0.818 348 L CB 1.865 43.399 42.059 -0.874 0.000 1.296 348 L HN 0.606 nan 8.230 nan 0.000 0.427 349 M N 1.442 120.987 119.600 -0.091 0.000 2.251 349 M HA 0.196 4.682 4.480 0.009 0.000 0.343 349 M C 0.438 176.866 176.300 0.214 0.000 1.245 349 M CA 0.359 55.699 55.300 0.066 0.000 1.061 349 M CB 0.644 33.299 32.600 0.092 0.000 1.723 349 M HN 0.725 nan 8.290 nan 0.000 0.449 350 G N 3.334 112.311 108.800 0.295 0.000 2.535 350 G HA2 0.256 4.221 3.960 0.009 0.000 0.303 350 G HA3 0.256 4.221 3.960 0.009 0.000 0.303 350 G C -0.058 175.017 174.900 0.292 0.000 1.237 350 G CA -0.465 44.901 45.100 0.443 0.000 0.986 350 G HN 0.899 nan 8.290 nan 0.000 0.494 351 E N -1.466 118.889 120.200 0.258 0.000 2.371 351 E HA 0.042 4.397 4.350 0.009 0.000 0.194 351 E C 0.390 177.062 176.600 0.121 0.000 1.012 351 E CA 0.048 56.544 56.400 0.159 0.000 0.860 351 E CB 0.450 30.213 29.700 0.104 0.000 0.811 351 E HN 0.090 nan 8.360 nan 0.000 0.502 352 V N 2.089 122.088 119.914 0.142 0.000 2.509 352 V HA 0.064 4.190 4.120 0.009 0.000 0.284 352 V C 0.483 176.643 176.094 0.111 0.000 1.047 352 V CA -0.530 61.835 62.300 0.110 0.000 0.952 352 V CB 1.587 33.477 31.823 0.113 0.000 0.988 352 V HN 0.066 nan 8.190 nan 0.000 0.469 353 T N 5.179 119.783 114.554 0.083 0.000 2.933 353 T HA -0.018 4.338 4.350 0.009 0.000 0.306 353 T C 0.958 175.708 174.700 0.084 0.000 1.045 353 T CA 0.415 62.560 62.100 0.075 0.000 1.143 353 T CB -0.277 68.624 68.868 0.055 0.000 1.003 353 T HN 0.863 nan 8.240 nan 0.000 0.540 354 N N 1.062 119.812 118.700 0.083 0.000 2.714 354 N HA -0.179 4.567 4.740 0.009 0.000 0.250 354 N C -0.160 175.417 175.510 0.111 0.000 1.117 354 N CA 0.957 54.058 53.050 0.084 0.000 0.719 354 N CB -0.753 37.773 38.487 0.066 0.000 1.081 354 N HN 0.829 nan 8.380 nan 0.000 0.557 355 Q N 0.296 120.181 119.800 0.142 0.000 2.356 355 Q HA 0.569 4.915 4.340 0.009 0.000 0.270 355 Q C -0.714 175.430 176.000 0.239 0.000 1.058 355 Q CA -0.529 55.388 55.803 0.190 0.000 0.802 355 Q CB 1.619 30.477 28.738 0.201 0.000 1.303 355 Q HN 0.290 nan 8.270 nan 0.000 0.444 356 S N 2.274 118.140 115.700 0.276 0.000 2.704 356 S HA 0.886 5.361 4.470 0.009 0.000 0.296 356 S C -0.816 174.003 174.600 0.364 0.000 1.138 356 S CA -0.698 57.666 58.200 0.273 0.000 0.875 356 S CB 1.201 64.504 63.200 0.172 0.000 1.151 356 S HN 0.607 nan 8.310 nan 0.000 0.500 357 F N -1.415 118.573 119.950 0.063 0.000 2.692 357 F HA 0.889 5.421 4.527 0.009 0.000 0.320 357 F C -0.759 174.846 175.800 -0.325 0.000 1.123 357 F CA -1.358 56.533 58.000 -0.181 0.000 0.961 357 F CB 1.353 40.028 39.000 -0.542 0.000 1.383 357 F HN 0.944 nan 8.300 nan 0.000 0.483 358 R N 1.754 121.993 120.500 -0.436 0.000 2.744 358 R HA 0.835 5.181 4.340 0.009 0.000 0.279 358 R C -1.589 174.420 176.300 -0.484 0.000 0.977 358 R CA -0.969 54.636 56.100 -0.825 0.000 0.906 358 R CB 2.535 31.951 30.300 -1.472 0.000 1.197 358 R HN 0.989 nan 8.270 nan 0.000 0.463 359 I N -0.783 119.459 120.570 -0.545 0.000 2.474 359 I HA 0.539 4.714 4.170 0.009 0.000 0.294 359 I C -1.079 174.910 176.117 -0.214 0.000 1.005 359 I CA -0.730 60.310 61.300 -0.432 0.000 1.113 359 I CB 2.546 39.989 38.000 -0.928 0.000 1.289 359 I HN 0.518 nan 8.210 nan 0.000 0.436 360 T N 7.496 122.080 114.554 0.049 0.000 2.792 360 T HA 0.592 4.948 4.350 0.009 0.000 0.280 360 T C -0.082 174.757 174.700 0.231 0.000 0.990 360 T CA -0.446 61.705 62.100 0.086 0.000 0.960 360 T CB 1.309 70.195 68.868 0.030 0.000 0.939 360 T HN 0.632 nan 8.240 nan 0.000 0.439 361 I N 1.153 121.849 120.570 0.210 0.000 2.607 361 I HA 0.703 4.879 4.170 0.009 0.000 0.305 361 I C -0.832 175.398 176.117 0.188 0.000 0.995 361 I CA -1.245 60.176 61.300 0.202 0.000 1.148 361 I CB 1.190 39.348 38.000 0.263 0.000 1.323 361 I HN 0.405 nan 8.210 nan 0.000 0.461 362 L N 4.121 125.403 121.223 0.099 0.000 2.365 362 L HA 0.502 4.848 4.340 0.009 0.000 0.267 362 L C -1.432 175.345 176.870 -0.156 0.000 1.033 362 L CA -1.717 53.149 54.840 0.042 0.000 0.802 362 L CB 1.491 43.531 42.059 -0.033 0.000 1.267 362 L HN 0.472 nan 8.230 nan 0.000 0.457 363 P HA -0.155 nan 4.420 nan 0.000 0.225 363 P C 0.711 177.719 177.300 -0.486 0.000 1.148 363 P CA 1.061 63.604 63.100 -0.927 0.000 0.779 363 P CB 0.364 31.821 31.700 -0.405 0.000 0.780 364 Q N -0.250 119.281 119.800 -0.448 0.000 2.364 364 Q HA -0.148 4.198 4.340 0.009 0.000 0.209 364 Q C 2.111 177.978 176.000 -0.222 0.000 0.977 364 Q CA 1.541 57.019 55.803 -0.541 0.000 0.885 364 Q CB -0.592 27.718 28.738 -0.713 0.000 0.941 364 Q HN 0.349 nan 8.270 nan 0.000 0.464 365 Q N -1.642 118.057 119.800 -0.168 0.000 2.200 365 Q HA 0.001 4.347 4.340 0.009 0.000 0.197 365 Q C 1.383 177.403 176.000 0.034 0.000 0.953 365 Q CA 1.000 56.783 55.803 -0.033 0.000 0.851 365 Q CB -0.244 28.510 28.738 0.025 0.000 0.938 365 Q HN 0.690 nan 8.270 nan 0.000 0.488 366 Y N -0.996 119.325 120.300 0.035 0.000 2.529 366 Y HA 0.367 4.922 4.550 0.009 0.000 0.290 366 Y C -0.189 175.710 175.900 -0.001 0.000 1.177 366 Y CA -0.198 57.899 58.100 -0.004 0.000 1.305 366 Y CB -0.191 38.258 38.460 -0.019 0.000 1.047 366 Y HN -0.156 nan 8.280 nan 0.000 0.522 367 L N 2.947 124.150 121.223 -0.034 0.000 2.294 367 L HA 0.447 4.792 4.340 0.009 0.000 0.283 367 L C -0.033 176.973 176.870 0.226 0.000 1.015 367 L CA -0.745 54.143 54.840 0.081 0.000 0.831 367 L CB 1.501 43.475 42.059 -0.141 0.000 1.217 367 L HN 0.083 nan 8.230 nan 0.000 0.420 368 R N 4.996 125.647 120.500 0.251 0.000 2.221 368 R HA 0.361 4.707 4.340 0.009 0.000 0.327 368 R C -2.460 174.015 176.300 0.292 0.000 1.033 368 R CA -1.536 54.704 56.100 0.233 0.000 0.887 368 R CB 1.096 31.474 30.300 0.131 0.000 1.057 368 R HN 0.228 nan 8.270 nan 0.000 0.455 369 P HA -0.082 nan 4.420 nan 0.000 0.263 369 P C -1.163 176.134 177.300 -0.005 0.000 1.195 369 P CA 0.094 63.229 63.100 0.059 0.000 0.762 369 P CB 0.845 32.597 31.700 0.086 0.000 0.799 370 V N 0.435 120.301 119.914 -0.080 0.000 3.007 370 V HA 0.629 4.754 4.120 0.009 0.000 0.311 370 V C -0.490 175.568 176.094 -0.059 0.000 1.120 370 V CA -1.366 60.913 62.300 -0.036 0.000 0.980 370 V CB 2.224 34.049 31.823 0.002 0.000 1.033 370 V HN 0.195 nan 8.190 nan 0.000 0.429 371 E N 1.859 122.042 120.200 -0.030 0.000 2.289 371 E HA 0.302 4.658 4.350 0.009 0.000 0.278 371 E C -0.416 176.167 176.600 -0.028 0.000 1.032 371 E CA 0.049 56.433 56.400 -0.026 0.000 0.854 371 E CB 1.087 30.780 29.700 -0.011 0.000 1.046 371 E HN 0.916 nan 8.360 nan 0.000 0.409 372 D N 2.634 123.014 120.400 -0.033 0.000 2.443 372 D HA -0.053 4.592 4.640 0.009 0.000 0.239 372 D C 0.780 177.068 176.300 -0.020 0.000 1.136 372 D CA -0.057 53.925 54.000 -0.030 0.000 0.879 372 D CB 1.079 41.858 40.800 -0.034 0.000 1.195 372 D HN 0.283 nan 8.370 nan 0.000 0.443 373 V N 2.981 122.885 119.914 -0.017 0.000 2.794 373 V HA -0.180 3.945 4.120 0.009 0.000 0.260 373 V C 1.772 177.859 176.094 -0.011 0.000 1.103 373 V CA 2.156 64.449 62.300 -0.011 0.000 1.125 373 V CB -0.874 30.945 31.823 -0.008 0.000 0.702 373 V HN 0.688 nan 8.190 nan 0.000 0.494 374 A N -0.665 122.147 122.820 -0.014 0.000 2.465 374 A HA 0.297 4.623 4.320 0.009 0.000 0.255 374 A C 1.371 178.948 177.584 -0.012 0.000 1.274 374 A CA 0.755 52.784 52.037 -0.012 0.000 0.920 374 A CB -0.375 18.617 19.000 -0.013 0.000 1.033 374 A HN 0.868 nan 8.150 nan 0.000 0.516 375 T N -1.048 113.498 114.554 -0.013 0.000 3.830 375 T HA -0.258 4.097 4.350 0.009 0.000 0.351 375 T C 0.607 175.301 174.700 -0.011 0.000 0.758 375 T CA 0.811 62.905 62.100 -0.011 0.000 1.857 375 T CB -3.006 65.857 68.868 -0.008 0.000 1.864 375 T HN 1.638 nan 8.240 nan 0.000 0.772 376 S N 0.095 115.787 115.700 -0.013 0.000 2.625 376 S HA 0.275 4.750 4.470 0.009 0.000 0.258 376 S C 1.099 175.694 174.600 -0.008 0.000 1.256 376 S CA -0.282 57.911 58.200 -0.010 0.000 0.983 376 S CB 0.551 63.745 63.200 -0.011 0.000 1.032 376 S HN 0.617 nan 8.310 nan 0.000 0.572 377 Q N 0.149 119.947 119.800 -0.003 0.000 2.320 377 Q HA 0.171 4.516 4.340 0.009 0.000 0.201 377 Q C -0.674 175.333 176.000 0.012 0.000 0.910 377 Q CA -0.130 55.673 55.803 0.000 0.000 0.946 377 Q CB -0.034 28.704 28.738 0.001 0.000 1.062 377 Q HN 0.578 nan 8.270 nan 0.000 0.503 378 D N 1.467 121.874 120.400 0.012 0.000 2.357 378 D HA 0.059 4.705 4.640 0.009 0.000 0.242 378 D C -0.427 175.888 176.300 0.024 0.000 1.153 378 D CA 0.274 54.294 54.000 0.033 0.000 0.918 378 D CB 0.683 41.493 40.800 0.017 0.000 1.181 378 D HN -0.067 nan 8.370 nan 0.000 0.435 379 D N 0.625 121.071 120.400 0.077 0.000 2.317 379 D HA 0.251 4.896 4.640 0.009 0.000 0.234 379 D C -0.350 175.920 176.300 -0.050 0.000 1.112 379 D CA -0.181 53.830 54.000 0.019 0.000 0.840 379 D CB 0.669 41.576 40.800 0.179 0.000 1.078 379 D HN 0.175 nan 8.370 nan 0.000 0.486 380 c N 2.501 120.899 118.600 -0.337 0.000 2.562 380 c HA 0.729 5.304 4.570 0.009 0.000 0.332 380 c C -0.632 173.111 174.090 -0.578 0.000 1.201 380 c CA -0.694 55.474 56.329 -0.268 0.000 1.803 380 c CB 0.423 42.852 42.510 -0.134 0.000 2.328 380 c HN 0.577 nan 8.230 nan 0.000 0.500 381 Y N -0.515 119.849 120.300 0.106 0.000 2.638 381 Y HA 0.541 5.097 4.550 0.009 0.000 0.335 381 Y C -0.251 175.764 175.900 0.191 0.000 1.155 381 Y CA -1.028 57.166 58.100 0.156 0.000 1.046 381 Y CB 1.231 39.810 38.460 0.198 0.000 1.303 381 Y HN 0.459 nan 8.280 nan 0.000 0.460 382 K N 0.789 121.403 120.400 0.356 0.000 2.328 382 K HA 0.441 4.767 4.320 0.009 0.000 0.246 382 K C -1.652 175.069 176.600 0.202 0.000 0.955 382 K CA -0.977 55.468 56.287 0.264 0.000 0.817 382 K CB 2.202 34.785 32.500 0.137 0.000 1.208 382 K HN 0.505 nan 8.250 nan 0.000 0.432 383 F N 2.065 121.834 119.950 -0.302 0.000 2.466 383 F HA 0.186 4.719 4.527 0.010 0.000 0.363 383 F C 0.401 176.144 175.800 -0.096 0.000 1.109 383 F CA -0.655 57.100 58.000 -0.408 0.000 1.161 383 F CB 0.339 38.681 39.000 -1.096 0.000 1.117 383 F HN 0.623 nan 8.300 nan 0.000 0.539 384 A N 8.171 130.831 122.820 -0.267 0.000 2.929 384 A HA 0.415 4.741 4.320 0.009 0.000 0.279 384 A C 0.016 177.399 177.584 -0.335 0.000 1.418 384 A CA -0.165 51.748 52.037 -0.206 0.000 1.035 384 A CB -1.241 17.739 19.000 -0.032 0.000 1.047 384 A HN 0.640 nan 8.150 nan 0.000 0.609 385 I N 0.724 120.895 120.570 -0.665 0.000 2.533 385 I HA 0.400 4.576 4.170 0.009 0.000 0.290 385 I C -0.158 175.930 176.117 -0.049 0.000 1.056 385 I CA -0.397 60.654 61.300 -0.415 0.000 1.057 385 I CB 2.500 40.121 38.000 -0.631 0.000 1.240 385 I HN 0.306 nan 8.210 nan 0.000 0.423 386 S N 4.172 119.871 115.700 -0.001 0.000 2.618 386 S HA 0.557 5.033 4.470 0.009 0.000 0.277 386 S C -0.989 173.283 174.600 -0.547 0.000 1.138 386 S CA -0.999 57.056 58.200 -0.242 0.000 0.844 386 S CB 1.902 64.996 63.200 -0.178 0.000 1.127 386 S HN 0.638 nan 8.310 nan 0.000 0.474 387 Q N 0.519 119.683 119.800 -1.060 0.000 2.306 387 Q HA 0.711 5.057 4.340 0.009 0.000 0.241 387 Q C -0.360 175.466 176.000 -0.289 0.000 0.948 387 Q CA -0.603 54.788 55.803 -0.688 0.000 0.886 387 Q CB 1.153 29.480 28.738 -0.686 0.000 1.227 387 Q HN 0.589 nan 8.270 nan 0.000 0.457 388 S N 0.117 115.725 115.700 -0.154 0.000 2.599 388 S HA 0.436 4.912 4.470 0.009 0.000 0.294 388 S C -0.102 174.445 174.600 -0.087 0.000 1.094 388 S CA -0.200 57.935 58.200 -0.108 0.000 0.931 388 S CB 1.667 64.811 63.200 -0.092 0.000 1.093 388 S HN 0.761 nan 8.310 nan 0.000 0.488 389 S N 0.430 116.074 115.700 -0.093 0.000 2.603 389 S HA 0.140 4.616 4.470 0.009 0.000 0.232 389 S C 0.649 175.155 174.600 -0.156 0.000 1.016 389 S CA 0.390 58.533 58.200 -0.095 0.000 0.976 389 S CB -0.050 63.116 63.200 -0.058 0.000 0.921 389 S HN 0.867 nan 8.310 nan 0.000 0.516 390 T N -1.455 113.004 114.554 -0.158 0.000 3.331 390 T HA 0.630 4.986 4.350 0.009 0.000 0.282 390 T C 0.838 175.411 174.700 -0.212 0.000 1.010 390 T CA 0.069 62.059 62.100 -0.183 0.000 0.928 390 T CB 0.004 68.792 68.868 -0.134 0.000 1.154 390 T HN 1.288 nan 8.240 nan 0.000 0.516 391 G N 1.130 109.799 108.800 -0.219 0.000 2.685 391 G HA2 -0.045 3.920 3.960 0.009 0.000 0.387 391 G HA3 -0.045 3.920 3.960 0.009 0.000 0.387 391 G C -0.456 174.385 174.900 -0.099 0.000 1.324 391 G CA -0.648 44.352 45.100 -0.167 0.000 0.878 391 G HN 0.513 nan 8.290 nan 0.000 0.527 392 T N 0.023 114.545 114.554 -0.054 0.000 2.884 392 T HA 0.505 4.861 4.350 0.009 0.000 0.298 392 T C 0.285 174.951 174.700 -0.057 0.000 0.998 392 T CA 0.115 62.198 62.100 -0.028 0.000 1.124 392 T CB 1.414 70.287 68.868 0.007 0.000 0.931 392 T HN 1.144 nan 8.240 nan 0.000 0.531 393 V N 4.942 124.831 119.914 -0.043 0.000 2.409 393 V HA 0.301 4.427 4.120 0.009 0.000 0.290 393 V C -0.018 176.077 176.094 0.001 0.000 1.017 393 V CA -0.680 61.597 62.300 -0.039 0.000 0.841 393 V CB 1.394 33.185 31.823 -0.053 0.000 1.003 393 V HN 0.906 nan 8.190 nan 0.000 0.426 394 M N 4.605 124.223 119.600 0.030 0.000 2.725 394 M HA 0.341 4.827 4.480 0.009 0.000 0.322 394 M C 1.045 177.398 176.300 0.088 0.000 1.393 394 M CA 0.109 55.447 55.300 0.063 0.000 1.452 394 M CB 0.383 33.036 32.600 0.089 0.000 1.242 394 M HN 0.780 nan 8.290 nan 0.000 0.487 395 G N 0.974 109.815 108.800 0.069 0.000 2.553 395 G HA2 0.406 4.371 3.960 0.009 0.000 0.278 395 G HA3 0.406 4.371 3.960 0.009 0.000 0.278 395 G C 0.928 175.890 174.900 0.103 0.000 1.349 395 G CA 0.015 45.160 45.100 0.075 0.000 1.037 395 G HN 0.722 nan 8.290 nan 0.000 0.508 396 A N -1.325 121.559 122.820 0.107 0.000 1.948 396 A HA -0.079 4.246 4.320 0.009 0.000 0.220 396 A C 2.598 180.261 177.584 0.132 0.000 1.177 396 A CA 2.247 54.366 52.037 0.136 0.000 0.636 396 A CB -0.819 18.304 19.000 0.206 0.000 0.815 396 A HN 0.586 nan 8.150 nan 0.000 0.449 397 V N 0.554 120.538 119.914 0.117 0.000 2.250 397 V HA -0.328 3.798 4.120 0.009 0.000 0.250 397 V C 2.443 178.611 176.094 0.124 0.000 1.060 397 V CA 2.184 64.549 62.300 0.109 0.000 1.030 397 V CB -0.710 31.166 31.823 0.088 0.000 0.643 397 V HN 0.562 nan 8.190 nan 0.000 0.445 398 I N -0.775 119.884 120.570 0.149 0.000 2.286 398 I HA -0.198 3.978 4.170 0.009 0.000 0.245 398 I C 2.450 178.748 176.117 0.301 0.000 1.104 398 I CA 1.752 63.186 61.300 0.223 0.000 1.397 398 I CB -1.063 37.057 38.000 0.199 0.000 1.072 398 I HN 0.321 nan 8.210 nan 0.000 0.417 399 M N 0.204 119.943 119.600 0.231 0.000 2.267 399 M HA -0.195 4.290 4.480 0.009 0.000 0.263 399 M C 1.899 178.272 176.300 0.123 0.000 1.063 399 M CA 1.469 56.901 55.300 0.219 0.000 1.090 399 M CB -0.546 32.131 32.600 0.129 0.000 1.392 399 M HN 0.232 nan 8.290 nan 0.000 0.422 400 E N 0.070 120.303 120.200 0.056 0.000 2.333 400 E HA -0.121 4.235 4.350 0.009 0.000 0.198 400 E C 1.974 178.532 176.600 -0.070 0.000 1.007 400 E CA 0.907 57.298 56.400 -0.015 0.000 0.845 400 E CB -0.222 29.485 29.700 0.012 0.000 0.766 400 E HN 0.641 nan 8.360 nan 0.000 0.507 401 G N -0.232 108.454 108.800 -0.190 0.000 2.939 401 G HA2 0.098 4.064 3.960 0.009 0.000 0.210 401 G HA3 0.098 4.064 3.960 0.009 0.000 0.210 401 G C 0.126 174.406 174.900 -1.035 0.000 1.160 401 G CA -0.075 44.648 45.100 -0.627 0.000 0.770 401 G HN -0.009 nan 8.290 nan 0.000 0.543 402 F N -2.269 117.716 119.950 0.059 0.000 2.629 402 F HA 0.482 5.014 4.527 0.009 0.000 0.316 402 F C -0.995 174.858 175.800 0.089 0.000 1.081 402 F CA -1.745 56.300 58.000 0.076 0.000 0.954 402 F CB 1.488 40.581 39.000 0.155 0.000 1.337 402 F HN -0.108 nan 8.300 nan 0.000 0.474 403 Y N 2.227 122.593 120.300 0.109 0.000 2.367 403 Y HA 0.652 5.207 4.550 0.009 0.000 0.342 403 Y C -1.016 174.759 175.900 -0.208 0.000 0.979 403 Y CA -1.493 56.580 58.100 -0.045 0.000 1.161 403 Y CB 0.743 39.177 38.460 -0.044 0.000 1.155 403 Y HN 0.295 nan 8.280 nan 0.000 0.503 404 V N 7.474 127.094 119.914 -0.491 0.000 2.384 404 V HA 0.356 4.482 4.120 0.009 0.000 0.287 404 V C -0.610 174.882 176.094 -1.004 0.000 1.020 404 V CA -1.004 60.772 62.300 -0.874 0.000 0.850 404 V CB 1.353 32.706 31.823 -0.784 0.000 0.987 404 V HN 0.549 nan 8.190 nan 0.000 0.436 405 V N 5.711 124.968 119.914 -1.095 0.000 2.333 405 V HA 0.395 4.521 4.120 0.009 0.000 0.274 405 V C -0.352 175.215 176.094 -0.879 0.000 1.028 405 V CA -0.294 61.494 62.300 -0.854 0.000 0.851 405 V CB 0.897 32.345 31.823 -0.624 0.000 1.000 405 V HN 0.712 nan 8.190 nan 0.000 0.456 406 F N 2.966 122.385 119.950 -0.884 0.000 2.451 406 F HA 0.262 4.795 4.527 0.010 0.000 0.356 406 F C 0.853 176.271 175.800 -0.638 0.000 1.178 406 F CA -0.405 57.008 58.000 -0.978 0.000 1.210 406 F CB 0.361 38.232 39.000 -1.882 0.000 1.504 406 F HN 0.431 nan 8.300 nan 0.000 0.598 407 D N 3.130 123.398 120.400 -0.220 0.000 2.558 407 D HA 0.095 4.741 4.640 0.009 0.000 0.221 407 D C 1.438 177.755 176.300 0.028 0.000 1.143 407 D CA 0.082 54.032 54.000 -0.084 0.000 1.010 407 D CB 0.238 41.000 40.800 -0.063 0.000 1.068 407 D HN 0.440 nan 8.370 nan 0.000 0.511 408 R N 1.678 122.229 120.500 0.085 0.000 2.083 408 R HA -0.170 4.176 4.340 0.009 0.000 0.237 408 R C 2.079 178.494 176.300 0.191 0.000 1.137 408 R CA 1.622 57.868 56.100 0.243 0.000 0.951 408 R CB -0.182 30.293 30.300 0.292 0.000 0.851 408 R HN 0.386 nan 8.270 nan 0.000 0.434 409 A N 1.222 124.123 122.820 0.135 0.000 1.940 409 A HA -0.170 4.156 4.320 0.009 0.000 0.219 409 A C 1.775 179.390 177.584 0.052 0.000 1.176 409 A CA 1.392 53.486 52.037 0.095 0.000 0.631 409 A CB -0.240 18.804 19.000 0.075 0.000 0.814 409 A HN 0.259 nan 8.150 nan 0.000 0.446 410 R N -1.493 119.018 120.500 0.019 0.000 2.468 410 R HA 0.195 4.541 4.340 0.009 0.000 0.280 410 R C 0.029 176.333 176.300 0.006 0.000 0.963 410 R CA 0.223 56.310 56.100 -0.021 0.000 1.083 410 R CB 0.081 30.317 30.300 -0.105 0.000 1.200 410 R HN 0.500 nan 8.270 nan 0.000 0.541 411 K N 2.195 122.634 120.400 0.066 0.000 3.451 411 K HA -0.245 4.081 4.320 0.009 0.000 0.273 411 K C -1.083 175.580 176.600 0.105 0.000 0.944 411 K CA 0.854 57.205 56.287 0.106 0.000 0.734 411 K CB -0.656 31.886 32.500 0.071 0.000 1.437 411 K HN 0.462 nan 8.250 nan 0.000 0.454 412 R N 0.122 120.681 120.500 0.098 0.000 2.710 412 R HA 0.629 4.975 4.340 0.009 0.000 0.270 412 R C -0.900 175.463 176.300 0.105 0.000 1.021 412 R CA -1.172 55.001 56.100 0.121 0.000 0.889 412 R CB 1.117 31.460 30.300 0.072 0.000 1.243 412 R HN 0.086 nan 8.270 nan 0.000 0.464 413 I N 1.171 121.809 120.570 0.113 0.000 2.436 413 I HA 0.457 4.633 4.170 0.009 0.000 0.289 413 I C 0.048 176.064 176.117 -0.168 0.000 1.010 413 I CA -0.946 60.248 61.300 -0.177 0.000 1.098 413 I CB 2.276 40.102 38.000 -0.288 0.000 1.266 413 I HN 0.877 nan 8.210 nan 0.000 0.434 414 G N 5.232 113.693 108.800 -0.565 0.000 2.389 414 G HA2 0.728 4.694 3.960 0.009 0.000 0.328 414 G HA3 0.728 4.694 3.960 0.009 0.000 0.328 414 G C -1.302 173.073 174.900 -0.874 0.000 1.133 414 G CA -0.224 44.286 45.100 -0.984 0.000 0.891 414 G HN 0.328 nan 8.290 nan 0.000 0.485 415 F N 0.342 119.955 119.950 -0.561 0.000 2.540 415 F HA 0.749 5.282 4.527 0.010 0.000 0.317 415 F C 0.382 176.043 175.800 -0.232 0.000 1.104 415 F CA -0.657 57.134 58.000 -0.348 0.000 0.913 415 F CB 2.729 41.558 39.000 -0.286 0.000 1.170 415 F HN 0.719 nan 8.300 nan 0.000 0.450 416 A N 1.404 124.288 122.820 0.107 0.000 2.572 416 A HA 0.725 5.050 4.320 0.009 0.000 0.295 416 A C -1.416 176.396 177.584 0.379 0.000 1.072 416 A CA -0.854 51.294 52.037 0.185 0.000 0.691 416 A CB 1.115 20.083 19.000 -0.053 0.000 1.291 416 A HN 0.469 nan 8.150 nan 0.000 0.404 417 V N 1.821 121.927 119.914 0.319 0.000 2.557 417 V HA 0.183 4.309 4.120 0.009 0.000 0.301 417 V C 1.247 177.410 176.094 0.115 0.000 1.026 417 V CA 0.568 62.934 62.300 0.111 0.000 1.137 417 V CB 0.990 32.805 31.823 -0.013 0.000 0.917 417 V HN 0.934 nan 8.190 nan 0.000 0.484 418 S N 4.206 119.899 115.700 -0.012 0.000 2.549 418 S HA 0.355 4.831 4.470 0.009 0.000 0.279 418 S C 1.305 176.010 174.600 0.175 0.000 1.321 418 S CA -0.141 58.121 58.200 0.104 0.000 1.054 418 S CB 1.208 64.440 63.200 0.053 0.000 0.899 418 S HN 1.000 nan 8.310 nan 0.000 0.497 419 A N 3.182 126.064 122.820 0.103 0.000 2.172 419 A HA -0.007 4.318 4.320 0.009 0.000 0.216 419 A C 1.738 179.357 177.584 0.058 0.000 1.154 419 A CA 1.122 53.200 52.037 0.069 0.000 0.701 419 A CB -1.029 17.965 19.000 -0.009 0.000 0.789 419 A HN 1.231 nan 8.150 nan 0.000 0.465 420 c N -0.800 117.835 118.600 0.059 0.000 2.863 420 c HA 0.404 4.980 4.570 0.009 0.000 0.284 420 c C 0.664 174.760 174.090 0.010 0.000 1.426 420 c CA -0.484 55.851 56.329 0.009 0.000 1.782 420 c CB -1.906 40.593 42.510 -0.018 0.000 2.554 420 c HN 0.642 nan 8.230 nan 0.000 0.566 421 H N 0.277 119.319 119.070 -0.046 0.000 2.629 421 H HA 0.553 5.115 4.556 0.009 0.000 0.357 421 H C -0.631 174.690 175.328 -0.012 0.000 1.121 421 H CA -0.308 55.693 56.048 -0.080 0.000 1.406 421 H CB 0.803 30.462 29.762 -0.171 0.000 1.456 421 H HN 0.158 nan 8.280 nan 0.000 0.579 422 V N 5.718 125.538 119.914 -0.157 0.000 2.583 422 V HA 0.198 4.324 4.120 0.009 0.000 0.287 422 V C 0.638 176.560 176.094 -0.288 0.000 1.051 422 V CA -0.047 62.090 62.300 -0.272 0.000 1.010 422 V CB 0.395 32.084 31.823 -0.223 0.000 0.988 422 V HN 1.071 nan 8.190 nan 0.000 0.478 423 H N 2.354 121.170 119.070 -0.425 0.000 2.984 423 H HA 0.651 5.213 4.556 0.009 0.000 0.277 423 H C -1.506 173.608 175.328 -0.357 0.000 1.502 423 H CA -0.877 54.946 56.048 -0.375 0.000 1.195 423 H CB 1.690 31.282 29.762 -0.284 0.000 1.866 423 H HN 0.641 nan 8.280 nan 0.000 0.594 424 D N -1.534 118.765 120.400 -0.168 0.000 2.654 424 D HA 0.120 4.766 4.640 0.009 0.000 0.255 424 D C 0.891 177.145 176.300 -0.077 0.000 1.101 424 D CA -0.478 53.403 54.000 -0.199 0.000 1.116 424 D CB 1.015 41.727 40.800 -0.147 0.000 1.348 424 D HN 0.722 nan 8.370 nan 0.000 0.609 425 E N -0.804 119.222 120.200 -0.289 0.000 2.418 425 E HA -0.060 4.296 4.350 0.009 0.000 0.197 425 E C 0.810 177.165 176.600 -0.408 0.000 1.026 425 E CA 0.728 56.888 56.400 -0.401 0.000 0.862 425 E CB -0.455 28.863 29.700 -0.637 0.000 0.799 425 E HN 0.496 nan 8.360 nan 0.000 0.518 426 F N 0.713 120.696 119.950 0.056 0.000 2.622 426 F HA 0.331 4.864 4.527 0.009 0.000 0.288 426 F C 1.230 177.060 175.800 0.050 0.000 1.120 426 F CA -0.296 57.734 58.000 0.051 0.000 1.423 426 F CB 0.531 39.563 39.000 0.053 0.000 1.127 426 F HN -0.239 nan 8.300 nan 0.000 0.588 427 R N -0.773 119.847 120.500 0.200 0.000 2.771 427 R HA 0.562 4.908 4.340 0.009 0.000 0.274 427 R C -0.972 175.377 176.300 0.083 0.000 0.987 427 R CA -0.599 55.580 56.100 0.132 0.000 0.908 427 R CB 2.234 32.615 30.300 0.136 0.000 1.213 427 R HN -0.196 nan 8.270 nan 0.000 0.468 428 T N -0.182 114.399 114.554 0.045 0.000 2.896 428 T HA 0.666 5.021 4.350 0.009 0.000 0.297 428 T C -0.811 173.903 174.700 0.024 0.000 1.108 428 T CA -0.405 61.714 62.100 0.031 0.000 1.004 428 T CB 1.602 70.416 68.868 -0.090 0.000 1.159 428 T HN 0.668 nan 8.240 nan 0.000 0.499 429 A N 1.562 124.345 122.820 -0.061 0.000 2.366 429 A HA 0.821 5.147 4.320 0.009 0.000 0.250 429 A C 0.356 177.861 177.584 -0.132 0.000 1.099 429 A CA 0.155 52.064 52.037 -0.214 0.000 0.794 429 A CB -0.308 18.294 19.000 -0.663 0.000 1.056 429 A HN 1.556 nan 8.150 nan 0.000 0.499 430 A N -0.732 122.114 122.820 0.044 0.000 2.606 430 A HA 0.635 4.960 4.320 0.009 0.000 0.293 430 A C -1.415 176.272 177.584 0.172 0.000 1.082 430 A CA -0.365 51.724 52.037 0.087 0.000 0.685 430 A CB 1.339 20.361 19.000 0.037 0.000 1.284 430 A HN 1.455 nan 8.150 nan 0.000 0.408 431 V N 1.748 121.730 119.914 0.113 0.000 2.462 431 V HA 0.479 4.604 4.120 0.009 0.000 0.288 431 V C -0.626 175.420 176.094 -0.081 0.000 1.020 431 V CA -0.274 62.052 62.300 0.042 0.000 0.857 431 V CB 1.178 33.097 31.823 0.160 0.000 1.013 431 V HN 0.924 nan 8.190 nan 0.000 0.431 432 E N 2.442 122.504 120.200 -0.231 0.000 2.288 432 E HA 0.872 5.227 4.350 0.009 0.000 0.268 432 E C -0.036 176.174 176.600 -0.650 0.000 0.885 432 E CA -0.749 55.463 56.400 -0.313 0.000 0.767 432 E CB 3.024 32.682 29.700 -0.069 0.000 1.220 432 E HN 0.834 nan 8.360 nan 0.000 0.427 433 G N 1.602 109.847 108.800 -0.926 0.000 2.506 433 G HA2 0.459 4.424 3.960 0.009 0.000 0.292 433 G HA3 0.459 4.424 3.960 0.009 0.000 0.292 433 G C -2.975 171.551 174.900 -0.623 0.000 1.425 433 G CA -0.739 43.622 45.100 -1.231 0.000 0.788 433 G HN 0.387 nan 8.290 nan 0.000 0.490 434 P HA 0.809 nan 4.420 nan 0.000 0.287 434 P C -1.633 175.329 177.300 -0.563 0.000 1.292 434 P CA -0.685 62.221 63.100 -0.324 0.000 0.879 434 P CB 1.900 33.696 31.700 0.160 0.000 1.214 435 F N -1.326 118.654 119.950 0.051 0.000 2.551 435 F HA 0.292 4.825 4.527 0.009 0.000 0.316 435 F C 0.103 175.948 175.800 0.074 0.000 1.089 435 F CA -1.109 56.934 58.000 0.071 0.000 0.915 435 F CB 2.034 41.107 39.000 0.122 0.000 1.186 435 F HN -0.098 nan 8.300 nan 0.000 0.456 436 V N 2.326 122.375 119.914 0.225 0.000 2.405 436 V HA 0.296 4.421 4.120 0.009 0.000 0.264 436 V C -0.206 175.961 176.094 0.122 0.000 1.048 436 V CA 0.069 62.454 62.300 0.142 0.000 0.966 436 V CB 0.358 32.239 31.823 0.097 0.000 1.015 436 V HN 0.796 nan 8.190 nan 0.000 0.477 437 T N 6.907 121.525 114.554 0.107 0.000 2.841 437 T HA 0.605 4.961 4.350 0.009 0.000 0.285 437 T C -0.264 174.467 174.700 0.051 0.000 0.991 437 T CA -0.398 61.739 62.100 0.062 0.000 0.966 437 T CB 1.191 70.095 68.868 0.060 0.000 0.962 437 T HN 0.305 nan 8.240 nan 0.000 0.438 438 L N 2.048 123.289 121.223 0.029 0.000 2.387 438 L HA 0.436 4.782 4.340 0.009 0.000 0.266 438 L C 0.364 177.247 176.870 0.021 0.000 1.059 438 L CA -0.860 53.996 54.840 0.027 0.000 0.801 438 L CB 0.496 42.567 42.059 0.019 0.000 1.223 438 L HN 0.681 nan 8.230 nan 0.000 0.456 439 D N 1.504 121.917 120.400 0.023 0.000 2.702 439 D HA -0.232 4.414 4.640 0.009 0.000 0.233 439 D C 1.139 177.454 176.300 0.025 0.000 1.164 439 D CA 0.800 54.812 54.000 0.020 0.000 0.638 439 D CB -0.436 40.370 40.800 0.010 0.000 1.041 439 D HN 0.588 nan 8.370 nan 0.000 0.422 440 M N -0.468 119.154 119.600 0.036 0.000 2.279 440 M HA -0.145 4.341 4.480 0.009 0.000 0.264 440 M C 1.970 178.299 176.300 0.049 0.000 1.062 440 M CA 1.116 56.442 55.300 0.044 0.000 1.099 440 M CB -0.014 32.619 32.600 0.056 0.000 1.394 440 M HN -0.050 nan 8.290 nan 0.000 0.426 441 E N 0.778 121.005 120.200 0.045 0.000 2.153 441 E HA -0.177 4.179 4.350 0.009 0.000 0.194 441 E C 1.335 177.960 176.600 0.041 0.000 0.988 441 E CA 1.093 57.520 56.400 0.045 0.000 0.811 441 E CB -0.481 29.239 29.700 0.035 0.000 0.746 441 E HN 0.542 nan 8.360 nan 0.000 0.466 442 D N -0.018 120.401 120.400 0.032 0.000 2.350 442 D HA -0.086 4.560 4.640 0.009 0.000 0.216 442 D C 1.643 177.966 176.300 0.039 0.000 0.968 442 D CA 0.403 54.419 54.000 0.026 0.000 0.894 442 D CB -0.238 40.569 40.800 0.012 0.000 0.909 442 D HN 0.202 nan 8.370 nan 0.000 0.520 443 c N 0.835 119.465 118.600 0.051 0.000 2.468 443 c HA 0.154 4.730 4.570 0.009 0.000 0.277 443 c C 1.691 175.847 174.090 0.110 0.000 1.400 443 c CA -0.216 56.154 56.329 0.068 0.000 1.770 443 c CB -0.971 41.584 42.510 0.076 0.000 1.905 443 c HN 0.220 nan 8.230 nan 0.000 0.519 444 G N -1.014 107.853 108.800 0.111 0.000 2.432 444 G HA2 0.377 4.342 3.960 0.009 0.000 0.257 444 G HA3 0.377 4.342 3.960 0.009 0.000 0.257 444 G C -0.960 174.051 174.900 0.185 0.000 1.238 444 G CA 0.038 45.227 45.100 0.148 0.000 0.838 444 G HN 0.405 nan 8.290 nan 0.000 0.547 445 Y N 2.050 122.414 120.300 0.108 0.000 2.310 445 Y HA 0.423 4.978 4.550 0.009 0.000 0.326 445 Y C -0.126 175.834 175.900 0.100 0.000 1.151 445 Y CA -1.038 57.134 58.100 0.121 0.000 1.195 445 Y CB 1.200 39.776 38.460 0.192 0.000 1.210 445 Y HN 0.415 nan 8.280 nan 0.000 0.483 446 N N 6.772 125.038 118.700 -0.723 0.000 2.346 446 N HA 0.345 5.090 4.740 0.009 0.000 0.289 446 N C -0.469 174.529 175.510 -0.854 0.000 1.027 446 N CA -0.457 52.262 53.050 -0.551 0.000 0.864 446 N CB 2.027 40.349 38.487 -0.276 0.000 1.370 446 N HN 0.669 nan 8.380 nan 0.000 0.481 447 I N 0.000 120.287 120.570 -0.471 0.000 2.984 447 I HA 0.000 4.176 4.170 0.009 0.000 0.288 447 I CA 0.000 61.169 61.300 -0.218 0.000 1.566 447 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494