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 1nue_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.552 177.584 -0.053 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 3 N N 0.623 119.296 118.700 -0.045 0.000 2.503 3 N HA 0.633 5.372 4.740 -0.000 0.000 0.267 3 N C 0.113 175.597 175.510 -0.043 0.000 1.214 3 N CA 0.075 53.097 53.050 -0.047 0.000 0.959 3 N CB 0.417 38.882 38.487 -0.037 0.000 1.142 3 N HN 0.567 nan 8.380 nan 0.000 0.455 4 L N 0.529 121.728 121.223 -0.040 0.000 2.448 4 L HA 0.359 4.699 4.340 -0.000 0.000 0.258 4 L C 0.864 177.734 176.870 0.001 0.000 1.104 4 L CA -0.691 54.132 54.840 -0.028 0.000 0.800 4 L CB 0.460 42.502 42.059 -0.028 0.000 1.241 4 L HN 0.587 nan 8.230 nan 0.000 0.472 5 E N 0.888 121.098 120.200 0.017 0.000 2.418 5 E HA 0.099 4.449 4.350 -0.000 0.000 0.261 5 E C -0.962 175.646 176.600 0.014 0.000 1.070 5 E CA -0.199 56.213 56.400 0.019 0.000 0.931 5 E CB 0.596 30.313 29.700 0.028 0.000 0.954 5 E HN 0.328 nan 8.360 nan 0.000 0.439 6 R N 2.055 122.562 120.500 0.012 0.000 2.795 6 R HA 0.449 4.789 4.340 -0.000 0.000 0.275 6 R C -0.758 175.557 176.300 0.025 0.000 0.981 6 R CA -0.837 55.269 56.100 0.011 0.000 0.917 6 R CB 2.044 32.350 30.300 0.011 0.000 1.202 6 R HN 0.534 nan 8.270 nan 0.000 0.469 7 T N 0.769 115.341 114.554 0.030 0.000 2.896 7 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 7 T C -1.725 173.050 174.700 0.124 0.000 1.108 7 T CA -0.561 61.576 62.100 0.062 0.000 1.004 7 T CB 1.155 70.018 68.868 -0.008 0.000 1.159 7 T HN 0.368 nan 8.240 nan 0.000 0.499 8 F N 5.173 125.149 119.950 0.043 0.000 2.404 8 F HA 0.704 5.231 4.527 -0.000 0.000 0.354 8 F C -1.063 174.764 175.800 0.046 0.000 1.122 8 F CA -1.273 56.764 58.000 0.063 0.000 1.080 8 F CB 0.487 39.555 39.000 0.113 0.000 1.131 8 F HN 0.301 nan 8.300 nan 0.000 0.471 9 I N 5.884 125.995 120.570 -0.765 0.000 2.465 9 I HA 0.569 4.738 4.170 -0.000 0.000 0.291 9 I C -0.497 175.104 176.117 -0.860 0.000 1.014 9 I CA -0.795 60.128 61.300 -0.628 0.000 1.093 9 I CB 1.144 38.881 38.000 -0.438 0.000 1.267 9 I HN 0.742 nan 8.210 nan 0.000 0.431 10 A N 7.430 129.887 122.820 -0.605 0.000 2.356 10 A HA 0.771 5.090 4.320 -0.000 0.000 0.310 10 A C -0.613 176.881 177.584 -0.151 0.000 1.075 10 A CA -0.532 51.229 52.037 -0.459 0.000 0.746 10 A CB 1.116 19.793 19.000 -0.539 0.000 1.221 10 A HN 0.625 nan 8.150 nan 0.000 0.443 11 I N 2.886 123.410 120.570 -0.077 0.000 2.352 11 I HA 0.149 4.318 4.170 -0.000 0.000 0.290 11 I C 0.476 176.604 176.117 0.019 0.000 1.036 11 I CA -0.197 61.111 61.300 0.015 0.000 1.336 11 I CB 1.143 39.173 38.000 0.050 0.000 1.407 11 I HN 0.668 nan 8.210 nan 0.000 0.497 12 K N 7.239 127.668 120.400 0.049 0.000 2.149 12 K HA 0.155 4.475 4.320 -0.000 0.000 0.245 12 K C -1.590 175.025 176.600 0.025 0.000 1.024 12 K CA -1.189 55.106 56.287 0.013 0.000 0.899 12 K CB 0.144 32.689 32.500 0.074 0.000 1.038 12 K HN 0.243 nan 8.250 nan 0.000 0.496 13 P HA -0.248 nan 4.420 nan 0.000 0.217 13 P C 0.513 177.886 177.300 0.122 0.000 1.151 13 P CA 1.518 64.632 63.100 0.023 0.000 0.849 13 P CB 0.042 31.720 31.700 -0.035 0.000 0.787 14 D N -1.160 119.371 120.400 0.219 0.000 2.178 14 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 14 D C 2.160 178.531 176.300 0.118 0.000 0.974 14 D CA 1.592 55.706 54.000 0.189 0.000 0.841 14 D CB -1.487 39.450 40.800 0.229 0.000 0.953 14 D HN 0.171 nan 8.370 nan 0.000 0.478 15 G N 0.877 109.743 108.800 0.111 0.000 2.408 15 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.217 15 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.217 15 G C 1.881 176.811 174.900 0.050 0.000 1.150 15 G CA 0.875 46.012 45.100 0.063 0.000 0.776 15 G HN 0.290 nan 8.290 nan 0.000 0.542 16 V N 0.409 120.375 119.914 0.086 0.000 2.307 16 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 16 V C 2.943 179.087 176.094 0.082 0.000 1.045 16 V CA 1.681 64.047 62.300 0.110 0.000 1.024 16 V CB -0.397 31.544 31.823 0.197 0.000 0.651 16 V HN 0.276 nan 8.190 nan 0.000 0.449 17 Q N 0.150 120.000 119.800 0.083 0.000 2.170 17 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 17 Q C 2.181 178.207 176.000 0.044 0.000 0.976 17 Q CA 1.343 57.187 55.803 0.068 0.000 0.858 17 Q CB -0.260 28.524 28.738 0.076 0.000 0.907 17 Q HN 0.595 nan 8.270 nan 0.000 0.433 18 R N -0.531 119.989 120.500 0.033 0.000 2.320 18 R HA 0.136 4.476 4.340 -0.000 0.000 0.211 18 R C 0.733 177.019 176.300 -0.024 0.000 0.931 18 R CA 0.453 56.558 56.100 0.009 0.000 1.071 18 R CB 0.218 30.525 30.300 0.011 0.000 1.025 18 R HN 0.278 nan 8.270 nan 0.000 0.495 19 G N 1.415 110.204 108.800 -0.019 0.000 2.246 19 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 19 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 19 G C 0.305 175.152 174.900 -0.089 0.000 1.055 19 G CA -0.043 45.033 45.100 -0.040 0.000 0.851 19 G HN 0.349 nan 8.290 nan 0.000 0.500 20 L N -0.531 120.625 121.223 -0.111 0.000 2.808 20 L HA 0.182 4.522 4.340 -0.000 0.000 0.246 20 L C 2.425 179.225 176.870 -0.116 0.000 1.153 20 L CA -0.254 54.464 54.840 -0.204 0.000 0.956 20 L CB 0.453 42.310 42.059 -0.335 0.000 1.270 20 L HN 0.194 nan 8.230 nan 0.000 0.528 21 V N 0.690 120.576 119.914 -0.046 0.000 2.255 21 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 21 V C 2.589 178.693 176.094 0.017 0.000 1.051 21 V CA 2.439 64.739 62.300 0.000 0.000 1.018 21 V CB -1.006 30.817 31.823 0.000 0.000 0.641 21 V HN 0.599 nan 8.190 nan 0.000 0.445 22 G N -0.521 108.278 108.800 -0.003 0.000 2.418 22 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 22 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 22 G C 1.499 176.416 174.900 0.029 0.000 1.158 22 G CA 1.062 46.174 45.100 0.020 0.000 0.771 22 G HN 0.535 nan 8.290 nan 0.000 0.545 23 E N 0.699 120.887 120.200 -0.020 0.000 2.085 23 E HA -0.098 4.251 4.350 -0.000 0.000 0.194 23 E C 2.399 179.025 176.600 0.043 0.000 0.994 23 E CA 0.971 57.360 56.400 -0.019 0.000 0.801 23 E CB -0.375 29.233 29.700 -0.153 0.000 0.743 23 E HN 0.529 nan 8.360 nan 0.000 0.453 24 I N -0.040 120.558 120.570 0.046 0.000 2.202 24 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 24 I C 2.327 178.590 176.117 0.243 0.000 1.091 24 I CA 0.899 62.289 61.300 0.149 0.000 1.368 24 I CB -0.242 37.845 38.000 0.145 0.000 1.058 24 I HN 0.138 nan 8.210 nan 0.000 0.410 25 I N 0.834 121.541 120.570 0.228 0.000 2.208 25 I HA -0.346 3.823 4.170 -0.000 0.000 0.245 25 I C 2.640 178.915 176.117 0.264 0.000 1.097 25 I CA 1.474 62.971 61.300 0.327 0.000 1.363 25 I CB -0.423 37.760 38.000 0.305 0.000 1.051 25 I HN 0.227 nan 8.210 nan 0.000 0.413 26 K N 1.265 121.763 120.400 0.164 0.000 2.063 26 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 26 K C 2.295 178.919 176.600 0.041 0.000 1.048 26 K CA 1.466 57.817 56.287 0.107 0.000 0.928 26 K CB -0.047 32.496 32.500 0.071 0.000 0.713 26 K HN 0.226 nan 8.250 nan 0.000 0.442 27 R N -0.645 119.853 120.500 -0.004 0.000 2.105 27 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 27 R C 2.242 178.349 176.300 -0.322 0.000 1.135 27 R CA 1.728 57.731 56.100 -0.162 0.000 0.967 27 R CB -0.325 29.846 30.300 -0.215 0.000 0.861 27 R HN 0.223 nan 8.270 nan 0.000 0.442 28 F N 0.884 120.669 119.950 -0.274 0.000 2.206 28 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 28 F C 2.282 177.909 175.800 -0.288 0.000 1.090 28 F CA 1.079 58.778 58.000 -0.503 0.000 1.323 28 F CB -0.125 37.980 39.000 -1.492 0.000 1.028 28 F HN 0.012 nan 8.300 nan 0.000 0.492 29 E N 0.012 120.259 120.200 0.078 0.000 2.051 29 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 29 E C 2.119 178.764 176.600 0.074 0.000 0.991 29 E CA 1.318 57.853 56.400 0.225 0.000 0.799 29 E CB -0.291 29.566 29.700 0.261 0.000 0.748 29 E HN 0.529 nan 8.360 nan 0.000 0.449 30 Q N 0.565 120.361 119.800 -0.007 0.000 2.170 30 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 30 Q C 2.023 177.943 176.000 -0.133 0.000 0.976 30 Q CA 1.097 56.865 55.803 -0.058 0.000 0.858 30 Q CB -0.099 28.595 28.738 -0.073 0.000 0.907 30 Q HN -0.053 nan 8.270 nan 0.000 0.433 31 K N -0.156 120.115 120.400 -0.214 0.000 2.211 31 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 31 K C 0.993 177.319 176.600 -0.456 0.000 1.050 31 K CA 1.401 57.462 56.287 -0.376 0.000 0.945 31 K CB -0.055 32.132 32.500 -0.522 0.000 0.732 31 K HN 0.306 nan 8.250 nan 0.000 0.451 32 G N -1.541 107.087 108.800 -0.287 0.000 2.168 32 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.197 32 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.197 32 G C -0.179 174.680 174.900 -0.069 0.000 0.997 32 G CA -0.173 44.801 45.100 -0.208 0.000 0.658 32 G HN 0.113 nan 8.290 nan 0.000 0.513 33 F N 0.921 120.980 119.950 0.180 0.000 2.406 33 F HA 0.652 5.179 4.527 -0.000 0.000 0.327 33 F C 1.122 177.226 175.800 0.507 0.000 1.153 33 F CA -0.900 57.304 58.000 0.341 0.000 1.218 33 F CB 0.758 39.978 39.000 0.367 0.000 1.215 33 F HN 0.115 nan 8.300 nan 0.000 0.570 34 R N 2.321 123.220 120.500 0.663 0.000 2.393 34 R HA 0.495 4.835 4.340 -0.000 0.000 0.310 34 R C -1.328 175.061 176.300 0.148 0.000 0.968 34 R CA -1.014 55.307 56.100 0.368 0.000 0.867 34 R CB 0.956 31.322 30.300 0.109 0.000 1.124 34 R HN 0.598 nan 8.270 nan 0.000 0.450 35 L N 5.796 126.919 121.223 -0.166 0.000 2.361 35 L HA 0.122 4.462 4.340 -0.000 0.000 0.278 35 L C 0.029 176.734 176.870 -0.274 0.000 1.113 35 L CA 0.512 54.894 54.840 -0.764 0.000 0.849 35 L CB 1.598 43.180 42.059 -0.795 0.000 1.155 35 L HN 0.652 nan 8.230 nan 0.000 0.452 36 V N 4.531 124.227 119.914 -0.365 0.000 3.085 36 V HA 0.523 4.643 4.120 -0.000 0.000 0.245 36 V C 0.661 176.605 176.094 -0.250 0.000 1.114 36 V CA 0.722 62.902 62.300 -0.199 0.000 1.108 36 V CB -0.131 31.572 31.823 -0.201 0.000 0.798 36 V HN 0.891 nan 8.190 nan 0.000 0.471 37 A N 0.166 122.738 122.820 -0.414 0.000 2.604 37 A HA 0.876 5.196 4.320 -0.000 0.000 0.295 37 A C -1.148 176.241 177.584 -0.325 0.000 1.067 37 A CA -0.365 51.396 52.037 -0.461 0.000 0.683 37 A CB 2.203 20.602 19.000 -1.002 0.000 1.281 37 A HN 0.175 nan 8.150 nan 0.000 0.407 38 M N 1.890 121.490 119.600 -0.001 0.000 2.389 38 M HA 0.530 5.009 4.480 -0.000 0.000 0.291 38 M C -2.027 174.443 176.300 0.283 0.000 1.128 38 M CA -0.260 55.142 55.300 0.170 0.000 0.942 38 M CB 1.813 34.414 32.600 0.002 0.000 1.783 38 M HN 0.917 nan 8.290 nan 0.000 0.501 39 K N 2.504 123.095 120.400 0.318 0.000 2.575 39 K HA 0.599 4.918 4.320 -0.000 0.000 0.279 39 K C -2.224 174.531 176.600 0.259 0.000 0.969 39 K CA -0.871 55.561 56.287 0.241 0.000 0.868 39 K CB 2.126 34.736 32.500 0.183 0.000 1.457 39 K HN 0.472 nan 8.250 nan 0.000 0.426 40 F N 3.455 123.432 119.950 0.045 0.000 2.444 40 F HA 0.655 5.182 4.527 -0.000 0.000 0.342 40 F C -1.141 174.669 175.800 0.015 0.000 1.121 40 F CA -0.724 57.294 58.000 0.029 0.000 0.997 40 F CB 1.144 40.157 39.000 0.022 0.000 1.130 40 F HN 0.664 nan 8.300 nan 0.000 0.454 41 L N 3.483 124.507 121.223 -0.332 0.000 2.838 41 L HA 0.625 4.965 4.340 -0.000 0.000 0.266 41 L C -1.793 174.880 176.870 -0.328 0.000 1.040 41 L CA -1.251 53.417 54.840 -0.287 0.000 0.906 41 L CB 2.088 44.060 42.059 -0.146 0.000 1.501 41 L HN 0.611 nan 8.230 nan 0.000 0.407 42 R N 1.681 122.031 120.500 -0.250 0.000 2.265 42 R HA 0.791 5.131 4.340 -0.000 0.000 0.328 42 R C -0.616 175.582 176.300 -0.169 0.000 0.969 42 R CA -0.122 55.859 56.100 -0.197 0.000 0.832 42 R CB 1.591 31.793 30.300 -0.164 0.000 1.139 42 R HN 0.953 nan 8.270 nan 0.000 0.457 43 A N 3.217 125.956 122.820 -0.135 0.000 2.388 43 A HA 0.282 4.602 4.320 -0.000 0.000 0.257 43 A C 0.191 177.690 177.584 -0.142 0.000 1.095 43 A CA -0.360 51.554 52.037 -0.205 0.000 0.791 43 A CB 0.632 19.555 19.000 -0.127 0.000 1.029 43 A HN 0.903 nan 8.150 nan 0.000 0.489 44 S N 1.469 117.072 115.700 -0.161 0.000 2.600 44 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 44 S C 0.697 175.274 174.600 -0.038 0.000 1.325 44 S CA 0.107 58.255 58.200 -0.087 0.000 1.002 44 S CB 0.687 63.834 63.200 -0.089 0.000 0.921 44 S HN 0.721 nan 8.310 nan 0.000 0.554 45 E N 0.864 121.048 120.200 -0.027 0.000 2.085 45 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 45 E C 1.775 178.379 176.600 0.006 0.000 0.994 45 E CA 1.635 58.029 56.400 -0.011 0.000 0.801 45 E CB -0.168 29.526 29.700 -0.010 0.000 0.743 45 E HN 0.751 nan 8.360 nan 0.000 0.453 46 E N -0.269 119.931 120.200 -0.001 0.000 2.077 46 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 46 E C 1.820 178.406 176.600 -0.023 0.000 0.989 46 E CA 1.246 57.646 56.400 -0.001 0.000 0.800 46 E CB -0.303 29.389 29.700 -0.014 0.000 0.746 46 E HN 0.335 nan 8.360 nan 0.000 0.452 47 H N 0.012 118.987 119.070 -0.157 0.000 2.321 47 H HA -0.000 4.555 4.556 -0.000 0.000 0.300 47 H C 1.783 176.982 175.328 -0.215 0.000 1.087 47 H CA 1.537 57.420 56.048 -0.275 0.000 1.319 47 H CB -0.167 29.335 29.762 -0.435 0.000 1.379 47 H HN 0.080 nan 8.280 nan 0.000 0.501 48 L N 0.136 121.337 121.223 -0.037 0.000 2.131 48 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 48 L C 2.399 179.360 176.870 0.151 0.000 1.092 48 L CA 1.441 56.312 54.840 0.053 0.000 0.759 48 L CB -0.271 41.845 42.059 0.095 0.000 0.903 48 L HN 0.279 nan 8.230 nan 0.000 0.435 49 K N -0.751 119.725 120.400 0.127 0.000 2.097 49 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 49 K C 2.249 178.971 176.600 0.204 0.000 1.050 49 K CA 0.843 57.302 56.287 0.287 0.000 0.938 49 K CB -0.031 32.612 32.500 0.240 0.000 0.718 49 K HN 0.230 nan 8.250 nan 0.000 0.442 50 Q N 0.023 119.835 119.800 0.021 0.000 2.046 50 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 50 Q C 2.082 178.042 176.000 -0.066 0.000 0.975 50 Q CA 1.663 57.424 55.803 -0.071 0.000 0.836 50 Q CB -0.565 28.040 28.738 -0.223 0.000 0.896 50 Q HN 0.492 nan 8.270 nan 0.000 0.428 51 H N -0.660 118.279 119.070 -0.218 0.000 2.319 51 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 51 H C 0.284 175.537 175.328 -0.124 0.000 1.092 51 H CA 1.575 57.490 56.048 -0.222 0.000 1.302 51 H CB 0.022 29.623 29.762 -0.269 0.000 1.373 51 H HN 0.155 nan 8.280 nan 0.000 0.497 52 Y N -0.155 120.255 120.300 0.184 0.000 2.756 52 Y HA 0.174 4.724 4.550 -0.000 0.000 0.300 52 Y C 1.522 177.564 175.900 0.237 0.000 1.113 52 Y CA -0.358 57.880 58.100 0.231 0.000 1.291 52 Y CB -0.273 38.440 38.460 0.422 0.000 1.175 52 Y HN 0.296 nan 8.280 nan 0.000 0.534 53 I N 0.850 121.542 120.570 0.203 0.000 2.454 53 I HA -0.287 3.883 4.170 -0.000 0.000 0.254 53 I C 1.963 178.063 176.117 -0.029 0.000 1.156 53 I CA 1.713 63.053 61.300 0.066 0.000 1.433 53 I CB 0.083 38.089 38.000 0.010 0.000 1.082 53 I HN 0.363 nan 8.210 nan 0.000 0.432 54 D N 0.626 121.046 120.400 0.034 0.000 2.348 54 D HA -0.177 4.463 4.640 -0.000 0.000 0.216 54 D C 1.647 177.930 176.300 -0.027 0.000 0.970 54 D CA 0.857 54.860 54.000 0.005 0.000 0.889 54 D CB -0.179 40.650 40.800 0.049 0.000 0.912 54 D HN 0.428 nan 8.370 nan 0.000 0.524 55 L N 0.306 121.518 121.223 -0.019 0.000 2.728 55 L HA 0.150 4.490 4.340 -0.000 0.000 0.238 55 L C 2.285 178.842 176.870 -0.522 0.000 1.143 55 L CA -0.242 54.544 54.840 -0.089 0.000 0.937 55 L CB 0.147 42.319 42.059 0.188 0.000 1.225 55 L HN -0.059 nan 8.230 nan 0.000 0.507 56 K N -0.568 119.282 120.400 -0.916 0.000 2.218 56 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 56 K C 0.725 176.788 176.600 -0.895 0.000 1.046 56 K CA 1.729 57.003 56.287 -1.687 0.000 0.933 56 K CB -0.065 31.834 32.500 -1.002 0.000 0.728 56 K HN 0.176 nan 8.250 nan 0.000 0.454 57 D N 0.359 120.468 120.400 -0.484 0.000 2.340 57 D HA 0.057 4.696 4.640 -0.000 0.000 0.217 57 D C -0.142 176.007 176.300 -0.252 0.000 1.081 57 D CA 0.058 53.887 54.000 -0.285 0.000 0.842 57 D CB 0.341 41.028 40.800 -0.189 0.000 0.934 57 D HN 0.112 nan 8.370 nan 0.000 0.511 58 R N 0.848 121.132 120.500 -0.360 0.000 2.490 58 R HA 0.192 4.532 4.340 -0.000 0.000 0.278 58 R C -1.492 174.560 176.300 -0.413 0.000 1.069 58 R CA -1.712 54.109 56.100 -0.465 0.000 1.080 58 R CB -0.135 29.613 30.300 -0.920 0.000 1.030 58 R HN -0.111 nan 8.270 nan 0.000 0.491 59 P HA -0.160 nan 4.420 nan 0.000 0.216 59 P C 0.864 178.152 177.300 -0.020 0.000 1.153 59 P CA 1.476 64.529 63.100 -0.078 0.000 0.858 59 P CB -0.092 31.629 31.700 0.035 0.000 0.789 60 F N -3.493 116.509 119.950 0.086 0.000 2.802 60 F HA 0.183 4.709 4.527 -0.000 0.000 0.300 60 F C 1.814 177.671 175.800 0.095 0.000 1.168 60 F CA -0.400 57.640 58.000 0.068 0.000 1.433 60 F CB -1.594 37.429 39.000 0.037 0.000 1.115 60 F HN -0.189 nan 8.300 nan 0.000 0.582 61 F N 3.273 123.054 119.950 -0.282 0.000 2.095 61 F HA 0.014 4.540 4.527 -0.000 0.000 0.298 61 F C -0.704 175.102 175.800 0.010 0.000 1.104 61 F CA 1.245 59.161 58.000 -0.140 0.000 1.232 61 F CB -1.580 37.283 39.000 -0.227 0.000 0.987 61 F HN -0.075 nan 8.300 nan 0.000 0.475 62 P HA -0.075 nan 4.420 nan 0.000 0.217 62 P C 1.728 178.985 177.300 -0.071 0.000 1.150 62 P CA 2.108 65.167 63.100 -0.068 0.000 0.832 62 P CB -0.503 31.227 31.700 0.051 0.000 0.787 63 G N -0.230 108.578 108.800 0.013 0.000 2.422 63 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 63 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 63 G C 1.422 176.367 174.900 0.076 0.000 1.140 63 G CA 0.352 45.481 45.100 0.049 0.000 0.775 63 G HN 0.205 nan 8.290 nan 0.000 0.545 64 L N 0.983 122.237 121.223 0.051 0.000 1.994 64 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 64 L C 2.890 179.769 176.870 0.014 0.000 1.071 64 L CA 1.562 56.452 54.840 0.084 0.000 0.745 64 L CB -0.774 41.274 42.059 -0.019 0.000 0.892 64 L HN 0.068 nan 8.230 nan 0.000 0.431 65 V N 0.212 120.004 119.914 -0.202 0.000 2.332 65 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 65 V C 2.765 178.828 176.094 -0.052 0.000 1.055 65 V CA 1.814 64.013 62.300 -0.169 0.000 1.038 65 V CB -0.861 30.747 31.823 -0.358 0.000 0.651 65 V HN 0.423 nan 8.190 nan 0.000 0.450 66 K N -0.115 120.272 120.400 -0.021 0.000 2.032 66 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 66 K C 2.176 178.830 176.600 0.089 0.000 1.048 66 K CA 2.205 58.509 56.287 0.029 0.000 0.927 66 K CB -0.862 31.662 32.500 0.040 0.000 0.712 66 K HN 0.697 nan 8.250 nan 0.000 0.441 67 Y N 1.004 121.301 120.300 -0.004 0.000 2.242 67 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 67 Y C 1.986 177.907 175.900 0.035 0.000 1.137 67 Y CA 1.312 59.421 58.100 0.016 0.000 1.181 67 Y CB -0.261 38.210 38.460 0.018 0.000 0.989 67 Y HN -0.125 nan 8.280 nan 0.000 0.527 68 M N 1.015 120.432 119.600 -0.304 0.000 2.358 68 M HA -0.193 4.287 4.480 -0.000 0.000 0.264 68 M C 1.791 177.998 176.300 -0.154 0.000 1.064 68 M CA 1.366 56.452 55.300 -0.357 0.000 1.093 68 M CB -1.200 31.343 32.600 -0.096 0.000 1.401 68 M HN 0.602 nan 8.290 nan 0.000 0.440 69 N N 0.190 118.843 118.700 -0.078 0.000 2.353 69 N HA -0.053 4.687 4.740 -0.000 0.000 0.185 69 N C 1.271 176.756 175.510 -0.042 0.000 1.098 69 N CA 0.712 53.731 53.050 -0.052 0.000 0.872 69 N CB 0.380 38.848 38.487 -0.032 0.000 0.970 69 N HN 0.298 nan 8.380 nan 0.000 0.467 70 S N -0.971 114.716 115.700 -0.022 0.000 2.555 70 S HA 0.202 4.672 4.470 -0.000 0.000 0.230 70 S C 0.856 175.456 174.600 -0.001 0.000 0.978 70 S CA 0.346 58.554 58.200 0.013 0.000 0.934 70 S CB 0.180 63.426 63.200 0.077 0.000 0.766 70 S HN 0.345 nan 8.310 nan 0.000 0.533 71 G N 0.863 109.639 108.800 -0.039 0.000 2.600 71 G HA2 0.575 4.535 3.960 -0.000 0.000 0.293 71 G HA3 0.575 4.535 3.960 -0.000 0.000 0.293 71 G C -3.502 171.330 174.900 -0.113 0.000 1.408 71 G CA -1.293 43.779 45.100 -0.047 0.000 0.782 71 G HN 0.082 nan 8.290 nan 0.000 0.482 72 P HA 0.516 nan 4.420 nan 0.000 0.276 72 P C -0.805 176.342 177.300 -0.255 0.000 1.252 72 P CA -0.331 62.537 63.100 -0.388 0.000 0.802 72 P CB 2.103 33.292 31.700 -0.850 0.000 1.035 73 V N 1.426 121.176 119.914 -0.273 0.000 2.823 73 V HA 0.227 4.347 4.120 -0.000 0.000 0.312 73 V C -0.183 175.917 176.094 0.010 0.000 1.072 73 V CA -0.868 61.384 62.300 -0.081 0.000 0.937 73 V CB 2.580 34.387 31.823 -0.027 0.000 1.013 73 V HN 0.217 nan 8.190 nan 0.000 0.430 74 V N 4.415 124.396 119.914 0.112 0.000 2.318 74 V HA 0.635 4.754 4.120 -0.000 0.000 0.271 74 V C 0.468 176.576 176.094 0.023 0.000 1.030 74 V CA -0.462 61.950 62.300 0.186 0.000 0.844 74 V CB 1.166 33.105 31.823 0.192 0.000 1.015 74 V HN 0.946 nan 8.190 nan 0.000 0.460 75 A N 7.366 130.218 122.820 0.053 0.000 2.301 75 A HA 0.929 5.249 4.320 -0.000 0.000 0.298 75 A C -0.323 177.408 177.584 0.246 0.000 1.185 75 A CA -0.348 51.700 52.037 0.018 0.000 0.830 75 A CB 0.582 19.647 19.000 0.109 0.000 1.112 75 A HN 0.816 nan 8.150 nan 0.000 0.508 76 M N 1.802 121.425 119.600 0.039 0.000 2.575 76 M HA 0.484 4.964 4.480 -0.000 0.000 0.284 76 M C -1.351 174.874 176.300 -0.124 0.000 1.253 76 M CA -0.661 54.619 55.300 -0.032 0.000 0.861 76 M CB 2.615 35.144 32.600 -0.119 0.000 1.733 76 M HN 0.284 nan 8.290 nan 0.000 0.462 77 V N 0.979 120.687 119.914 -0.343 0.000 2.487 77 V HA 0.507 4.626 4.120 -0.000 0.000 0.298 77 V C -1.657 174.197 176.094 -0.399 0.000 1.028 77 V CA -0.435 61.714 62.300 -0.252 0.000 0.860 77 V CB 1.632 33.265 31.823 -0.316 0.000 0.991 77 V HN 0.789 nan 8.190 nan 0.000 0.427 78 W N 2.257 123.448 121.300 -0.182 0.000 2.689 78 W HA 0.687 5.347 4.660 -0.000 0.000 0.340 78 W C 0.066 176.505 176.519 -0.134 0.000 1.060 78 W CA -0.406 56.847 57.345 -0.154 0.000 1.218 78 W CB 1.504 30.819 29.460 -0.242 0.000 1.410 78 W HN 0.528 nan 8.180 nan 0.000 0.528 79 E N 1.429 121.738 120.200 0.182 0.000 2.238 79 E HA 0.750 5.100 4.350 -0.000 0.000 0.267 79 E C -0.268 176.483 176.600 0.251 0.000 0.887 79 E CA -0.703 55.768 56.400 0.118 0.000 0.769 79 E CB 1.899 31.636 29.700 0.061 0.000 1.187 79 E HN 0.653 nan 8.360 nan 0.000 0.416 80 G N 1.945 110.873 108.800 0.213 0.000 2.325 80 G HA2 0.209 4.168 3.960 -0.000 0.000 0.297 80 G HA3 0.209 4.168 3.960 -0.000 0.000 0.297 80 G C -1.816 173.286 174.900 0.336 0.000 1.448 80 G CA -0.996 44.381 45.100 0.463 0.000 0.838 80 G HN 0.525 nan 8.290 nan 0.000 0.579 81 L N 0.925 122.413 121.223 0.442 0.000 2.534 81 L HA 0.421 4.761 4.340 -0.000 0.000 0.271 81 L C 1.012 178.057 176.870 0.291 0.000 1.178 81 L CA 0.852 55.866 54.840 0.291 0.000 0.907 81 L CB -0.526 41.745 42.059 0.354 0.000 1.164 81 L HN 0.791 nan 8.230 nan 0.000 0.482 82 N N 1.981 120.780 118.700 0.165 0.000 2.725 82 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 82 N C 0.932 176.509 175.510 0.113 0.000 1.103 82 N CA 0.817 53.945 53.050 0.130 0.000 0.707 82 N CB -0.956 37.614 38.487 0.140 0.000 1.043 82 N HN 0.509 nan 8.380 nan 0.000 0.553 83 V N -0.844 119.077 119.914 0.011 0.000 2.515 83 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 83 V C 1.822 177.819 176.094 -0.162 0.000 1.058 83 V CA 2.084 64.208 62.300 -0.294 0.000 1.064 83 V CB -0.003 31.485 31.823 -0.558 0.000 0.675 83 V HN 0.350 nan 8.190 nan 0.000 0.461 84 V N 0.369 120.251 119.914 -0.052 0.000 2.237 84 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 84 V C 2.487 178.585 176.094 0.008 0.000 1.046 84 V CA 2.522 64.813 62.300 -0.014 0.000 1.007 84 V CB -0.803 31.028 31.823 0.014 0.000 0.638 84 V HN 0.582 nan 8.190 nan 0.000 0.445 85 K N 0.401 120.818 120.400 0.027 0.000 2.057 85 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 85 K C 2.085 178.714 176.600 0.049 0.000 1.049 85 K CA 2.244 58.553 56.287 0.037 0.000 0.931 85 K CB -0.937 31.589 32.500 0.043 0.000 0.714 85 K HN 0.479 nan 8.250 nan 0.000 0.440 86 T N -0.374 114.227 114.554 0.078 0.000 2.821 86 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 86 T C 1.738 176.501 174.700 0.104 0.000 1.046 86 T CA 1.341 63.515 62.100 0.123 0.000 1.139 86 T CB -0.660 68.373 68.868 0.275 0.000 0.871 86 T HN 0.506 nan 8.240 nan 0.000 0.454 87 G N 1.652 110.495 108.800 0.073 0.000 2.418 87 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 87 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 87 G C 1.775 176.721 174.900 0.077 0.000 1.158 87 G CA 0.240 45.412 45.100 0.120 0.000 0.771 87 G HN 0.335 nan 8.290 nan 0.000 0.545 88 R N -0.039 120.484 120.500 0.038 0.000 2.073 88 R HA -0.041 4.298 4.340 -0.000 0.000 0.234 88 R C 2.712 179.022 176.300 0.018 0.000 1.134 88 R CA 1.191 57.305 56.100 0.022 0.000 0.952 88 R CB -0.913 29.398 30.300 0.018 0.000 0.850 88 R HN 0.350 nan 8.270 nan 0.000 0.433 89 V N 1.478 121.402 119.914 0.017 0.000 2.343 89 V HA -0.263 3.856 4.120 -0.000 0.000 0.247 89 V C 2.449 178.531 176.094 -0.021 0.000 1.051 89 V CA 1.764 64.065 62.300 0.001 0.000 1.036 89 V CB -0.416 31.411 31.823 0.005 0.000 0.654 89 V HN 0.295 nan 8.190 nan 0.000 0.451 90 M N -0.859 118.720 119.600 -0.035 0.000 2.213 90 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 90 M C 2.072 178.336 176.300 -0.061 0.000 1.062 90 M CA 1.744 56.986 55.300 -0.097 0.000 1.105 90 M CB -0.363 32.102 32.600 -0.225 0.000 1.385 90 M HN 0.284 nan 8.290 nan 0.000 0.417 91 L N -0.618 120.605 121.223 -0.001 0.000 2.072 91 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 91 L C 1.339 178.218 176.870 0.015 0.000 1.079 91 L CA 0.864 55.724 54.840 0.033 0.000 0.752 91 L CB -1.016 41.072 42.059 0.050 0.000 0.906 91 L HN 0.548 nan 8.230 nan 0.000 0.436 92 G N -0.406 108.395 108.800 0.002 0.000 2.447 92 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 92 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 92 G C -0.869 174.035 174.900 0.006 0.000 1.261 92 G CA -0.798 44.298 45.100 -0.005 0.000 1.000 92 G HN 0.028 nan 8.290 nan 0.000 0.515 93 E N -0.171 120.031 120.200 0.003 0.000 2.318 93 E HA 0.459 4.808 4.350 -0.000 0.000 0.265 93 E C 1.709 178.318 176.600 0.015 0.000 1.069 93 E CA 0.175 56.580 56.400 0.009 0.000 0.893 93 E CB 0.688 30.389 29.700 0.002 0.000 1.076 93 E HN 0.514 nan 8.360 nan 0.000 0.414 94 T N 1.016 115.581 114.554 0.020 0.000 2.653 94 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 94 T C 0.952 175.652 174.700 -0.000 0.000 1.035 94 T CA 1.361 63.473 62.100 0.021 0.000 1.154 94 T CB -0.152 68.726 68.868 0.016 0.000 0.862 94 T HN 0.262 nan 8.240 nan 0.000 0.441 95 N N 1.411 120.103 118.700 -0.012 0.000 2.419 95 N HA 0.157 4.897 4.740 -0.000 0.000 0.264 95 N C -2.270 173.233 175.510 -0.012 0.000 1.031 95 N CA -2.325 50.711 53.050 -0.023 0.000 0.951 95 N CB 1.796 40.266 38.487 -0.028 0.000 1.101 95 N HN -0.076 nan 8.380 nan 0.000 0.488 96 P HA -0.087 nan 4.420 nan 0.000 0.218 96 P C 0.723 178.014 177.300 -0.015 0.000 1.148 96 P CA 1.240 64.337 63.100 -0.005 0.000 0.822 96 P CB 0.200 31.902 31.700 0.003 0.000 0.784 97 A N -0.254 122.556 122.820 -0.017 0.000 2.024 97 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 97 A C 1.676 179.249 177.584 -0.018 0.000 1.164 97 A CA 1.886 53.912 52.037 -0.018 0.000 0.643 97 A CB -1.041 17.948 19.000 -0.018 0.000 0.806 97 A HN 0.124 nan 8.150 nan 0.000 0.451 98 D N -0.416 119.975 120.400 -0.016 0.000 2.360 98 D HA 0.113 4.753 4.640 -0.000 0.000 0.210 98 D C -0.028 176.262 176.300 -0.017 0.000 1.047 98 D CA 0.238 54.229 54.000 -0.014 0.000 0.854 98 D CB 0.227 41.021 40.800 -0.010 0.000 0.936 98 D HN 0.231 nan 8.370 nan 0.000 0.514 99 S N 1.686 117.374 115.700 -0.020 0.000 2.523 99 S HA 0.181 4.651 4.470 -0.000 0.000 0.275 99 S C 0.502 175.079 174.600 -0.039 0.000 1.281 99 S CA -0.591 57.593 58.200 -0.026 0.000 1.050 99 S CB 1.578 64.763 63.200 -0.024 0.000 0.937 99 S HN -0.071 nan 8.310 nan 0.000 0.492 100 K N 2.808 123.183 120.400 -0.043 0.000 2.154 100 K HA 0.342 4.662 4.320 -0.000 0.000 0.264 100 K C -2.627 173.929 176.600 -0.074 0.000 1.008 100 K CA -2.520 53.736 56.287 -0.051 0.000 0.937 100 K CB -0.118 32.355 32.500 -0.045 0.000 1.002 100 K HN 0.269 nan 8.250 nan 0.000 0.469 101 P HA 0.015 nan 4.420 nan 0.000 0.265 101 P C 0.663 177.897 177.300 -0.110 0.000 1.193 101 P CA 0.826 63.863 63.100 -0.106 0.000 0.765 101 P CB 0.496 32.144 31.700 -0.087 0.000 0.823 102 G N 1.279 109.992 108.800 -0.146 0.000 2.339 102 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.209 102 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.209 102 G C 0.375 175.189 174.900 -0.142 0.000 1.015 102 G CA 0.189 45.209 45.100 -0.133 0.000 0.635 102 G HN 0.788 nan 8.290 nan 0.000 0.499 103 T N -0.463 114.012 114.554 -0.132 0.000 2.849 103 T HA 0.701 5.051 4.350 -0.000 0.000 0.284 103 T C 1.704 176.323 174.700 -0.134 0.000 1.004 103 T CA -0.006 62.028 62.100 -0.110 0.000 1.021 103 T CB 1.666 70.491 68.868 -0.071 0.000 1.013 103 T HN 0.233 nan 8.240 nan 0.000 0.527 104 I N 0.451 120.988 120.570 -0.055 0.000 2.202 104 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 104 I C 3.075 179.226 176.117 0.057 0.000 1.091 104 I CA 1.213 62.544 61.300 0.052 0.000 1.368 104 I CB -0.272 37.826 38.000 0.163 0.000 1.058 104 I HN 0.660 nan 8.210 nan 0.000 0.410 105 R N 0.430 120.954 120.500 0.041 0.000 2.115 105 R HA -0.052 4.287 4.340 -0.000 0.000 0.226 105 R C 2.378 178.663 176.300 -0.024 0.000 1.100 105 R CA 1.234 57.360 56.100 0.044 0.000 0.980 105 R CB -0.596 29.730 30.300 0.042 0.000 0.875 105 R HN 0.431 nan 8.270 nan 0.000 0.445 106 G N 0.922 109.676 108.800 -0.076 0.000 2.422 106 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 106 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 106 G C 0.820 175.612 174.900 -0.179 0.000 1.140 106 G CA 0.767 45.804 45.100 -0.104 0.000 0.775 106 G HN 0.202 nan 8.290 nan 0.000 0.545 107 D N -0.228 119.967 120.400 -0.343 0.000 2.240 107 D HA 0.067 4.707 4.640 -0.000 0.000 0.206 107 D C 1.374 177.329 176.300 -0.574 0.000 0.963 107 D CA 0.460 54.105 54.000 -0.592 0.000 0.863 107 D CB -0.011 40.139 40.800 -1.083 0.000 0.973 107 D HN 0.374 nan 8.370 nan 0.000 0.501 108 F N 0.142 120.095 119.950 0.004 0.000 2.682 108 F HA 0.205 4.731 4.527 -0.000 0.000 0.308 108 F C 0.935 176.745 175.800 0.016 0.000 1.093 108 F CA -0.810 57.197 58.000 0.012 0.000 1.244 108 F CB 0.006 39.019 39.000 0.022 0.000 1.052 108 F HN -0.024 nan 8.300 nan 0.000 0.573 109 C N -1.901 117.481 119.300 0.136 0.000 3.323 109 C HA 0.696 5.156 4.460 -0.000 0.000 0.324 109 C C 0.927 175.941 174.990 0.041 0.000 1.428 109 C CA -0.934 58.141 59.018 0.095 0.000 1.368 109 C CB 1.133 28.935 27.740 0.104 0.000 1.731 109 C HN 0.242 nan 8.230 nan 0.000 0.455 110 I N -0.241 120.344 120.570 0.025 0.000 3.812 110 I HA 0.204 4.373 4.170 -0.000 0.000 0.292 110 I C 0.748 176.859 176.117 -0.011 0.000 1.206 110 I CA 0.371 61.673 61.300 0.004 0.000 1.370 110 I CB 0.074 38.076 38.000 0.003 0.000 1.328 110 I HN 0.760 nan 8.210 nan 0.000 0.453 111 Q N 0.938 120.726 119.800 -0.020 0.000 2.306 111 Q HA 0.247 4.587 4.340 -0.000 0.000 0.265 111 Q C 0.600 176.567 176.000 -0.055 0.000 1.022 111 Q CA -0.231 55.547 55.803 -0.042 0.000 0.853 111 Q CB 3.166 31.870 28.738 -0.056 0.000 1.327 111 Q HN 0.056 nan 8.270 nan 0.000 0.449 112 V N 3.529 123.400 119.914 -0.072 0.000 2.568 112 V HA -0.124 3.996 4.120 -0.000 0.000 0.253 112 V C 1.290 177.313 176.094 -0.118 0.000 1.072 112 V CA 2.721 64.967 62.300 -0.091 0.000 1.084 112 V CB -0.349 31.396 31.823 -0.131 0.000 0.676 112 V HN 0.952 nan 8.190 nan 0.000 0.469 113 G N -0.466 108.242 108.800 -0.152 0.000 2.712 113 G HA2 0.002 3.961 3.960 -0.000 0.000 0.212 113 G HA3 0.002 3.961 3.960 -0.000 0.000 0.212 113 G C 0.869 175.543 174.900 -0.377 0.000 1.142 113 G CA -0.167 44.797 45.100 -0.226 0.000 0.789 113 G HN 0.405 nan 8.290 nan 0.000 0.535 114 R N 0.966 121.331 120.500 -0.225 0.000 2.644 114 R HA 0.144 4.484 4.340 -0.000 0.000 0.271 114 R C -0.436 175.871 176.300 0.012 0.000 1.687 114 R CA -0.427 55.567 56.100 -0.177 0.000 1.655 114 R CB 0.228 30.441 30.300 -0.145 0.000 1.285 114 R HN 0.373 nan 8.270 nan 0.000 0.643 115 N N 1.647 120.405 118.700 0.097 0.000 2.458 115 N HA 0.017 4.757 4.740 -0.000 0.000 0.274 115 N C 1.172 176.782 175.510 0.166 0.000 1.242 115 N CA -0.348 52.771 53.050 0.115 0.000 0.904 115 N CB -0.486 38.051 38.487 0.084 0.000 1.206 115 N HN 0.609 nan 8.380 nan 0.000 0.510 116 I N -3.783 116.904 120.570 0.195 0.000 3.349 116 I HA -0.395 3.775 4.170 -0.000 0.000 0.216 116 I C -0.320 175.894 176.117 0.161 0.000 0.537 116 I CA 1.488 62.898 61.300 0.182 0.000 1.300 116 I CB -1.162 36.929 38.000 0.151 0.000 1.051 116 I HN 0.341 nan 8.210 nan 0.000 0.335 117 I N -0.831 119.841 120.570 0.169 0.000 3.004 117 I HA 0.568 4.738 4.170 -0.000 0.000 0.305 117 I C -0.910 175.314 176.117 0.179 0.000 1.312 117 I CA -0.888 60.497 61.300 0.141 0.000 0.992 117 I CB 2.126 40.201 38.000 0.124 0.000 1.282 117 I HN 0.272 nan 8.210 nan 0.000 0.449 118 H N 3.838 122.942 119.070 0.056 0.000 2.690 118 H HA 0.842 5.397 4.556 -0.000 0.000 0.368 118 H C -1.022 174.314 175.328 0.012 0.000 1.150 118 H CA -0.289 55.819 56.048 0.099 0.000 1.174 118 H CB 2.228 32.074 29.762 0.141 0.000 1.684 118 H HN 0.730 nan 8.280 nan 0.000 0.538 119 G N 1.970 110.279 108.800 -0.819 0.000 2.731 119 G HA2 0.387 4.347 3.960 -0.000 0.000 0.298 119 G HA3 0.387 4.347 3.960 -0.000 0.000 0.298 119 G C -1.119 173.482 174.900 -0.499 0.000 1.424 119 G CA -0.806 44.003 45.100 -0.484 0.000 1.029 119 G HN 0.693 nan 8.290 nan 0.000 0.518 120 S N 0.561 116.189 115.700 -0.121 0.000 2.558 120 S HA 0.101 4.571 4.470 -0.000 0.000 0.291 120 S C 1.019 175.631 174.600 0.020 0.000 1.306 120 S CA 0.524 58.772 58.200 0.079 0.000 1.056 120 S CB 1.077 64.379 63.200 0.169 0.000 0.836 120 S HN 0.823 nan 8.310 nan 0.000 0.504 121 D N -0.329 120.106 120.400 0.058 0.000 2.349 121 D HA 0.087 4.727 4.640 -0.000 0.000 0.214 121 D C 0.425 176.754 176.300 0.049 0.000 1.063 121 D CA 0.000 54.029 54.000 0.048 0.000 0.847 121 D CB 0.016 40.856 40.800 0.067 0.000 0.933 121 D HN 0.419 nan 8.370 nan 0.000 0.513 122 S N -1.941 113.792 115.700 0.055 0.000 2.588 122 S HA 0.333 4.803 4.470 -0.000 0.000 0.269 122 S C 0.572 175.202 174.600 0.050 0.000 1.157 122 S CA -0.480 57.748 58.200 0.048 0.000 0.824 122 S CB 1.368 64.596 63.200 0.046 0.000 1.126 122 S HN -0.204 nan 8.310 nan 0.000 0.464 123 V N 1.930 121.870 119.914 0.042 0.000 2.343 123 V HA -0.120 4.000 4.120 -0.000 0.000 0.247 123 V C 2.786 178.907 176.094 0.045 0.000 1.051 123 V CA 2.199 64.524 62.300 0.042 0.000 1.036 123 V CB -0.797 31.045 31.823 0.033 0.000 0.654 123 V HN 0.971 nan 8.190 nan 0.000 0.451 124 K N -0.063 120.361 120.400 0.040 0.000 2.063 124 K HA -0.180 4.139 4.320 -0.000 0.000 0.208 124 K C 2.387 179.014 176.600 0.045 0.000 1.048 124 K CA 1.902 58.211 56.287 0.037 0.000 0.928 124 K CB -0.212 32.306 32.500 0.030 0.000 0.713 124 K HN 0.454 nan 8.250 nan 0.000 0.442 125 S N 0.492 116.226 115.700 0.056 0.000 2.368 125 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 125 S C 1.987 176.644 174.600 0.097 0.000 1.030 125 S CA 1.124 59.365 58.200 0.068 0.000 0.999 125 S CB -0.196 63.056 63.200 0.086 0.000 0.844 125 S HN 0.495 nan 8.310 nan 0.000 0.459 126 A N 1.927 124.812 122.820 0.109 0.000 1.883 126 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 126 A C 2.073 179.730 177.584 0.121 0.000 1.186 126 A CA 1.427 53.548 52.037 0.141 0.000 0.624 126 A CB -0.497 18.569 19.000 0.109 0.000 0.822 126 A HN 0.343 nan 8.150 nan 0.000 0.444 127 E N -0.269 119.980 120.200 0.081 0.000 2.106 127 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 127 E C 1.984 178.620 176.600 0.060 0.000 0.984 127 E CA 1.216 57.656 56.400 0.066 0.000 0.806 127 E CB -0.289 29.439 29.700 0.046 0.000 0.750 127 E HN 0.722 nan 8.360 nan 0.000 0.458 128 K N 1.181 121.610 120.400 0.049 0.000 2.025 128 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 128 K C 1.833 178.452 176.600 0.032 0.000 1.049 128 K CA 1.184 57.487 56.287 0.028 0.000 0.933 128 K CB 0.067 32.573 32.500 0.010 0.000 0.714 128 K HN 0.051 nan 8.250 nan 0.000 0.438 129 E N 0.572 120.801 120.200 0.049 0.000 2.106 129 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 129 E C 2.102 178.704 176.600 0.003 0.000 0.984 129 E CA 1.200 57.615 56.400 0.026 0.000 0.806 129 E CB -0.085 29.638 29.700 0.039 0.000 0.750 129 E HN 0.329 nan 8.360 nan 0.000 0.458 130 I N 0.942 121.571 120.570 0.098 0.000 2.179 130 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 130 I C 2.293 178.545 176.117 0.225 0.000 1.088 130 I CA 0.949 62.379 61.300 0.217 0.000 1.357 130 I CB -0.154 37.957 38.000 0.185 0.000 1.051 130 I HN 0.006 nan 8.210 nan 0.000 0.409 131 S N 0.752 116.529 115.700 0.128 0.000 2.399 131 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 131 S C 1.878 176.516 174.600 0.064 0.000 1.022 131 S CA 1.117 59.373 58.200 0.094 0.000 0.983 131 S CB -0.377 62.851 63.200 0.048 0.000 0.803 131 S HN 0.321 nan 8.310 nan 0.000 0.480 132 L N 0.004 121.245 121.223 0.030 0.000 2.056 132 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 132 L C 1.622 178.429 176.870 -0.105 0.000 1.078 132 L CA 1.601 56.383 54.840 -0.096 0.000 0.749 132 L CB -0.523 41.413 42.059 -0.204 0.000 0.901 132 L HN 0.342 nan 8.230 nan 0.000 0.433 133 W N -1.780 119.438 121.300 -0.137 0.000 2.704 133 W HA 0.210 4.869 4.660 -0.000 0.000 0.266 133 W C 0.376 176.639 176.519 -0.427 0.000 1.266 133 W CA -0.171 57.021 57.345 -0.255 0.000 1.377 133 W CB -0.023 29.151 29.460 -0.478 0.000 1.082 133 W HN -0.126 nan 8.180 nan 0.000 0.608 134 F N 0.064 120.124 119.950 0.184 0.000 2.593 134 F HA 0.427 4.954 4.527 -0.000 0.000 0.320 134 F C 0.293 176.133 175.800 0.067 0.000 1.060 134 F CA -1.569 56.505 58.000 0.124 0.000 0.940 134 F CB 1.280 40.359 39.000 0.131 0.000 1.268 134 F HN -0.584 nan 8.300 nan 0.000 0.475 135 K N 1.932 122.490 120.400 0.264 0.000 2.098 135 K HA 0.319 4.639 4.320 -0.000 0.000 0.261 135 K C -1.969 174.718 176.600 0.146 0.000 0.987 135 K CA -1.531 54.845 56.287 0.148 0.000 0.916 135 K CB 1.244 33.802 32.500 0.097 0.000 1.039 135 K HN 0.177 nan 8.250 nan 0.000 0.455 136 P HA -0.249 nan 4.420 nan 0.000 0.216 136 P C 0.702 178.033 177.300 0.053 0.000 1.150 136 P CA 1.253 64.391 63.100 0.063 0.000 0.843 136 P CB 0.202 31.928 31.700 0.043 0.000 0.787 137 E N 0.200 120.434 120.200 0.057 0.000 2.482 137 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 137 E C 1.174 177.808 176.600 0.058 0.000 1.047 137 E CA 0.952 57.380 56.400 0.047 0.000 0.869 137 E CB -0.658 29.066 29.700 0.040 0.000 0.836 137 E HN 0.390 nan 8.360 nan 0.000 0.520 138 E N 0.665 120.920 120.200 0.092 0.000 2.442 138 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 138 E C 0.287 176.898 176.600 0.018 0.000 1.030 138 E CA -0.055 56.414 56.400 0.115 0.000 0.869 138 E CB 0.221 30.097 29.700 0.292 0.000 0.857 138 E HN 0.269 nan 8.360 nan 0.000 0.505 139 L N 2.221 123.431 121.223 -0.021 0.000 2.278 139 L HA 0.195 4.535 4.340 -0.000 0.000 0.287 139 L C -0.250 176.604 176.870 -0.027 0.000 1.072 139 L CA -0.569 54.219 54.840 -0.085 0.000 0.819 139 L CB 1.015 43.025 42.059 -0.083 0.000 1.176 139 L HN -0.189 nan 8.230 nan 0.000 0.435 140 V N 2.709 122.617 119.914 -0.009 0.000 2.407 140 V HA 0.231 4.351 4.120 -0.000 0.000 0.278 140 V C -0.062 176.113 176.094 0.134 0.000 1.037 140 V CA -0.546 61.796 62.300 0.070 0.000 0.900 140 V CB 1.526 33.400 31.823 0.086 0.000 0.983 140 V HN 0.632 nan 8.190 nan 0.000 0.459 141 D N 4.458 124.926 120.400 0.113 0.000 2.256 141 D HA 0.575 5.215 4.640 -0.000 0.000 0.240 141 D C -0.942 175.457 176.300 0.165 0.000 1.062 141 D CA 0.105 54.144 54.000 0.065 0.000 0.832 141 D CB 2.145 42.945 40.800 -0.000 0.000 1.135 141 D HN 0.619 nan 8.370 nan 0.000 0.484 142 Y N -0.809 119.479 120.300 -0.020 0.000 2.689 142 Y HA 0.493 5.043 4.550 -0.000 0.000 0.333 142 Y C -1.273 174.624 175.900 -0.005 0.000 1.208 142 Y CA -1.362 56.730 58.100 -0.012 0.000 1.055 142 Y CB 1.392 39.849 38.460 -0.006 0.000 1.304 142 Y HN 0.011 nan 8.280 nan 0.000 0.455 143 K N 1.265 121.676 120.400 0.018 0.000 2.270 143 K HA 0.649 4.969 4.320 -0.000 0.000 0.255 143 K C -0.975 175.672 176.600 0.078 0.000 0.936 143 K CA -0.722 55.516 56.287 -0.082 0.000 0.809 143 K CB 1.655 34.099 32.500 -0.094 0.000 1.131 143 K HN 0.843 nan 8.250 nan 0.000 0.427 144 S N 1.972 117.722 115.700 0.084 0.000 2.549 144 S HA -0.023 4.447 4.470 -0.000 0.000 0.279 144 S C 1.461 176.189 174.600 0.213 0.000 1.321 144 S CA -0.796 57.531 58.200 0.212 0.000 1.054 144 S CB 0.473 63.813 63.200 0.234 0.000 0.899 144 S HN 0.868 nan 8.310 nan 0.000 0.497 145 C N 1.311 120.733 119.300 0.204 0.000 2.432 145 C HA 0.147 4.606 4.460 -0.000 0.000 0.282 145 C C 1.985 177.118 174.990 0.239 0.000 1.388 145 C CA 0.316 59.447 59.018 0.188 0.000 1.777 145 C CB -1.824 26.010 27.740 0.158 0.000 1.882 145 C HN 0.853 nan 8.230 nan 0.000 0.520 146 A N -0.672 122.298 122.820 0.250 0.000 2.307 146 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 146 A C 1.694 179.429 177.584 0.252 0.000 1.228 146 A CA 0.676 52.897 52.037 0.306 0.000 0.857 146 A CB -1.162 17.970 19.000 0.220 0.000 0.897 146 A HN 0.797 nan 8.150 nan 0.000 0.495 147 H N 0.975 120.130 119.070 0.142 0.000 2.321 147 H HA -0.191 4.365 4.556 -0.000 0.000 0.295 147 H C 0.981 176.357 175.328 0.081 0.000 1.102 147 H CA 2.415 58.550 56.048 0.145 0.000 1.266 147 H CB 0.175 30.012 29.762 0.124 0.000 1.363 147 H HN 0.396 nan 8.280 nan 0.000 0.492 148 D N -1.168 119.246 120.400 0.024 0.000 2.371 148 D HA -0.101 4.538 4.640 -0.000 0.000 0.221 148 D C 1.067 177.057 176.300 -0.516 0.000 0.986 148 D CA 0.612 54.460 54.000 -0.254 0.000 0.899 148 D CB -0.278 40.300 40.800 -0.370 0.000 0.902 148 D HN 0.611 nan 8.370 nan 0.000 0.530 149 W N -0.147 121.143 121.300 -0.017 0.000 3.107 149 W HA 0.096 4.756 4.660 -0.000 0.000 0.293 149 W C 1.823 178.257 176.519 -0.140 0.000 1.239 149 W CA -0.183 57.128 57.345 -0.056 0.000 1.653 149 W CB 0.459 29.898 29.460 -0.036 0.000 1.068 149 W HN -0.221 nan 8.180 nan 0.000 0.615 150 V N -1.418 118.440 119.914 -0.094 0.000 3.263 150 V HA 0.065 4.185 4.120 -0.000 0.000 0.248 150 V C -0.411 175.295 176.094 -0.645 0.000 1.145 150 V CA 0.768 62.829 62.300 -0.399 0.000 1.107 150 V CB -0.352 31.123 31.823 -0.580 0.000 0.797 150 V HN -0.143 nan 8.190 nan 0.000 0.467 151 Y N -0.025 120.147 120.300 -0.213 0.000 2.499 151 Y HA 0.527 5.076 4.550 -0.000 0.000 0.347 151 Y C 0.527 176.334 175.900 -0.155 0.000 0.987 151 Y CA -1.577 56.402 58.100 -0.201 0.000 1.044 151 Y CB 1.093 39.360 38.460 -0.322 0.000 1.245 151 Y HN 0.061 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.248 120.200 0.079 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.408 56.400 0.014 0.000 0.976 152 E CB 0.000 29.714 29.700 0.024 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440