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 1pgr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGYPPASPSN LScLMHLTTN SLVcQWEPGP ETHLPTSFIL KSFRSRADcQ DATA SEQUENCE YQGDTIPDcV AKKRQNNcSI PRKNLLLYQY MAIWVQAENM LGSSESPKLc DATA SEQUENCE LDPMDVXKLE PPMLQALDIG PDXXXXQPGc LWLSWKPWKP SEYMEQEcEL DATA SEQUENCE RYQPQLKGAN WTLVFHLPSS KDQFELcGLH QAPVYTLQMR cIRSSLPGFW DATA SEQUENCE SPWSPGLQLR PTM 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.236 177.584 -0.581 0.000 1.274 1 A CA 0.000 51.838 52.037 -0.332 0.000 0.836 1 A CB 0.000 18.836 19.000 -0.274 0.000 0.831 2 G N -0.778 107.751 108.800 -0.451 0.000 2.377 2 G HA2 0.605 4.565 3.960 0.000 0.000 0.299 2 G HA3 0.605 4.565 3.960 0.000 0.000 0.299 2 G C -0.931 173.623 174.900 -0.576 0.000 1.150 2 G CA -0.238 44.628 45.100 -0.389 0.000 0.847 2 G HN 0.642 nan 8.290 nan 0.000 0.501 3 Y N 1.188 121.546 120.300 0.097 0.000 2.549 3 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 3 Y C -1.865 174.060 175.900 0.041 0.000 1.053 3 Y CA -2.731 55.407 58.100 0.063 0.000 1.105 3 Y CB 1.665 40.167 38.460 0.071 0.000 1.258 3 Y HN 0.335 nan 8.280 nan 0.000 0.478 4 P HA 0.118 nan 4.420 nan 0.000 0.270 4 P C -2.674 174.683 177.300 0.095 0.000 1.223 4 P CA -1.438 61.721 63.100 0.099 0.000 0.785 4 P CB 0.065 31.806 31.700 0.068 0.000 0.923 5 P HA 0.185 nan 4.420 nan 0.000 0.271 5 P C -0.495 176.831 177.300 0.042 0.000 1.216 5 P CA 0.107 63.224 63.100 0.028 0.000 0.776 5 P CB 0.304 31.961 31.700 -0.071 0.000 0.881 6 A N 2.737 125.600 122.820 0.072 0.000 2.302 6 A HA 0.409 4.729 4.320 0.000 0.000 0.285 6 A C 0.185 177.818 177.584 0.081 0.000 1.105 6 A CA -0.293 51.785 52.037 0.068 0.000 0.816 6 A CB 0.058 19.099 19.000 0.068 0.000 1.067 6 A HN 0.468 nan 8.150 nan 0.000 0.489 7 S N 3.156 118.894 115.700 0.063 0.000 2.509 7 S HA 0.239 4.709 4.470 0.000 0.000 0.287 7 S C -2.200 172.461 174.600 0.102 0.000 1.248 7 S CA -0.330 57.910 58.200 0.067 0.000 1.089 7 S CB -0.231 62.998 63.200 0.048 0.000 0.900 7 S HN 0.530 nan 8.310 nan 0.000 0.496 8 P HA 0.074 nan 4.420 nan 0.000 0.267 8 P C -0.282 177.110 177.300 0.153 0.000 1.201 8 P CA 0.094 63.297 63.100 0.172 0.000 0.775 8 P CB 0.534 32.272 31.700 0.063 0.000 0.854 9 S N 1.241 117.056 115.700 0.192 0.000 2.671 9 S HA 0.519 4.989 4.470 0.000 0.000 0.277 9 S C -0.382 174.315 174.600 0.161 0.000 1.165 9 S CA -0.678 57.612 58.200 0.151 0.000 0.822 9 S CB 0.942 64.204 63.200 0.104 0.000 1.150 9 S HN 0.422 nan 8.310 nan 0.000 0.479 10 N N -0.422 118.349 118.700 0.119 0.000 2.727 10 N HA -0.157 4.583 4.740 0.000 0.000 0.251 10 N C -0.889 174.698 175.510 0.127 0.000 1.040 10 N CA 0.566 53.674 53.050 0.097 0.000 0.712 10 N CB -1.589 36.936 38.487 0.063 0.000 0.912 10 N HN 0.906 nan 8.380 nan 0.000 0.545 11 L N 1.078 122.396 121.223 0.158 0.000 2.361 11 L HA 0.486 4.826 4.340 0.000 0.000 0.278 11 L C 0.093 177.043 176.870 0.133 0.000 1.113 11 L CA 0.054 55.011 54.840 0.196 0.000 0.849 11 L CB 0.814 42.995 42.059 0.204 0.000 1.155 11 L HN 0.353 nan 8.230 nan 0.000 0.452 12 S N 3.647 119.417 115.700 0.115 0.000 2.549 12 S HA 0.814 5.284 4.470 0.000 0.000 0.280 12 S C -0.912 173.729 174.600 0.068 0.000 1.109 12 S CA -0.870 57.373 58.200 0.072 0.000 0.905 12 S CB 1.333 64.547 63.200 0.022 0.000 1.081 12 S HN 0.682 nan 8.310 nan 0.000 0.477 13 c N 2.213 120.848 118.600 0.059 0.000 2.626 13 c HA 0.754 5.324 4.570 0.000 0.000 0.310 13 c C -0.739 173.364 174.090 0.021 0.000 1.191 13 c CA -0.734 55.626 56.329 0.050 0.000 1.517 13 c CB 0.811 43.356 42.510 0.058 0.000 2.102 13 c HN 0.886 nan 8.230 nan 0.000 0.479 14 L N 2.718 123.926 121.223 -0.025 0.000 2.410 14 L HA 0.524 4.864 4.340 0.000 0.000 0.270 14 L C -0.634 176.116 176.870 -0.200 0.000 0.983 14 L CA -0.536 54.216 54.840 -0.147 0.000 0.822 14 L CB 1.879 43.738 42.059 -0.333 0.000 1.285 14 L HN 0.591 nan 8.230 nan 0.000 0.409 15 M N 3.849 123.355 119.600 -0.157 0.000 2.084 15 M HA 0.296 4.776 4.480 0.000 0.000 0.351 15 M C -0.794 175.416 176.300 -0.150 0.000 1.240 15 M CA 0.154 55.403 55.300 -0.086 0.000 1.083 15 M CB 0.104 32.681 32.600 -0.037 0.000 1.593 15 M HN 0.284 nan 8.290 nan 0.000 0.463 16 H N 6.906 126.017 119.070 0.069 0.000 2.594 16 H HA 0.262 4.818 4.556 0.000 0.000 0.304 16 H C 0.607 176.014 175.328 0.131 0.000 1.068 16 H CA -0.187 55.922 56.048 0.102 0.000 1.308 16 H CB 1.091 30.893 29.762 0.067 0.000 1.409 16 H HN 0.810 nan 8.280 nan 0.000 0.460 17 L N 1.840 123.243 121.223 0.300 0.000 2.291 17 L HA -0.123 4.217 4.340 0.000 0.000 0.214 17 L C 2.421 179.403 176.870 0.187 0.000 1.120 17 L CA 1.055 56.028 54.840 0.222 0.000 0.799 17 L CB -0.385 41.796 42.059 0.203 0.000 0.925 17 L HN 0.596 nan 8.230 nan 0.000 0.446 18 T N -2.969 111.754 114.554 0.281 0.000 2.614 18 T HA -0.197 4.153 4.350 0.000 0.000 0.263 18 T C 1.833 176.607 174.700 0.122 0.000 1.055 18 T CA 1.839 64.064 62.100 0.209 0.000 1.162 18 T CB -0.946 68.071 68.868 0.247 0.000 0.863 18 T HN 0.408 nan 8.240 nan 0.000 0.414 19 T N -0.603 114.022 114.554 0.119 0.000 3.088 19 T HA 0.112 4.462 4.350 0.000 0.000 0.259 19 T C 0.927 175.671 174.700 0.072 0.000 1.122 19 T CA 0.509 62.649 62.100 0.066 0.000 1.095 19 T CB -0.939 67.944 68.868 0.025 0.000 0.930 19 T HN 0.691 nan 8.240 nan 0.000 0.508 20 N N 1.170 119.932 118.700 0.104 0.000 2.708 20 N HA -0.203 4.537 4.740 0.000 0.000 0.255 20 N C -0.781 174.769 175.510 0.067 0.000 1.046 20 N CA 0.420 53.516 53.050 0.077 0.000 0.715 20 N CB -1.085 37.427 38.487 0.041 0.000 0.895 20 N HN 0.824 nan 8.380 nan 0.000 0.545 21 S N -0.318 115.441 115.700 0.100 0.000 2.550 21 S HA 0.552 5.022 4.470 0.000 0.000 0.270 21 S C -0.770 173.902 174.600 0.120 0.000 1.145 21 S CA -1.102 57.148 58.200 0.083 0.000 0.852 21 S CB 2.188 65.427 63.200 0.065 0.000 1.119 21 S HN 0.261 nan 8.310 nan 0.000 0.465 22 L N 2.591 123.860 121.223 0.077 0.000 2.281 22 L HA 0.663 5.003 4.340 0.000 0.000 0.285 22 L C -1.074 175.859 176.870 0.106 0.000 1.074 22 L CA -0.105 54.778 54.840 0.072 0.000 0.817 22 L CB 0.809 42.884 42.059 0.027 0.000 1.168 22 L HN 0.656 nan 8.230 nan 0.000 0.434 23 V N 4.882 124.894 119.914 0.163 0.000 2.417 23 V HA 0.440 4.560 4.120 0.000 0.000 0.291 23 V C -0.177 175.977 176.094 0.101 0.000 1.024 23 V CA -0.583 61.801 62.300 0.140 0.000 0.861 23 V CB 1.229 33.161 31.823 0.183 0.000 0.985 23 V HN 0.869 nan 8.190 nan 0.000 0.436 24 c N 4.917 123.572 118.600 0.093 0.000 2.435 24 c HA 0.841 5.411 4.570 0.000 0.000 0.333 24 c C -0.068 174.061 174.090 0.066 0.000 1.202 24 c CA -0.666 55.734 56.329 0.117 0.000 1.830 24 c CB 1.329 43.953 42.510 0.189 0.000 2.326 24 c HN 1.007 nan 8.230 nan 0.000 0.507 25 Q N 1.201 121.023 119.800 0.037 0.000 2.416 25 Q HA 0.779 5.119 4.340 0.000 0.000 0.281 25 Q C -1.645 174.352 176.000 -0.005 0.000 1.067 25 Q CA -0.611 55.060 55.803 -0.220 0.000 0.809 25 Q CB 2.028 30.606 28.738 -0.267 0.000 1.418 25 Q HN 0.914 nan 8.270 nan 0.000 0.411 26 W N -0.076 121.188 121.300 -0.060 0.000 3.039 26 W HA 0.609 5.269 4.660 0.000 0.000 0.354 26 W C -1.367 175.104 176.519 -0.079 0.000 1.206 26 W CA -0.837 56.480 57.345 -0.046 0.000 1.134 26 W CB 0.906 30.353 29.460 -0.021 0.000 1.493 26 W HN 0.712 nan 8.180 nan 0.000 0.591 27 E N 2.825 123.141 120.200 0.194 0.000 2.155 27 E HA 0.256 4.607 4.350 0.000 0.000 0.264 27 E C -1.937 174.806 176.600 0.238 0.000 0.886 27 E CA -2.155 54.297 56.400 0.087 0.000 0.752 27 E CB 2.485 32.215 29.700 0.050 0.000 1.133 27 E HN 0.310 nan 8.360 nan 0.000 0.414 28 P HA 0.051 nan 4.420 nan 0.000 0.233 28 P C 0.800 178.223 177.300 0.205 0.000 1.167 28 P CA 1.272 64.534 63.100 0.270 0.000 0.770 28 P CB 0.319 32.104 31.700 0.142 0.000 0.837 29 G N 0.642 109.510 108.800 0.115 0.000 2.632 29 G HA2 -0.147 3.813 3.960 0.000 0.000 0.224 29 G HA3 -0.147 3.813 3.960 0.000 0.000 0.224 29 G C -2.598 172.326 174.900 0.041 0.000 1.341 29 G CA -0.606 44.537 45.100 0.072 0.000 0.880 29 G HN 0.145 nan 8.290 nan 0.000 0.566 30 P HA 0.395 nan 4.420 nan 0.000 0.266 30 P C -0.030 177.242 177.300 -0.048 0.000 1.193 30 P CA 0.263 63.333 63.100 -0.049 0.000 0.770 30 P CB 0.618 32.253 31.700 -0.109 0.000 0.836 31 E N 1.272 121.416 120.200 -0.094 0.000 2.417 31 E HA 0.006 4.356 4.350 0.000 0.000 0.261 31 E C 0.902 177.422 176.600 -0.132 0.000 1.000 31 E CA 0.439 56.751 56.400 -0.146 0.000 0.919 31 E CB 0.177 29.715 29.700 -0.270 0.000 0.955 31 E HN 0.522 nan 8.360 nan 0.000 0.455 32 T N 1.673 116.230 114.554 0.004 0.000 3.035 32 T HA -0.047 4.303 4.350 0.000 0.000 0.259 32 T C 0.470 175.351 174.700 0.302 0.000 1.078 32 T CA 0.877 63.134 62.100 0.261 0.000 1.132 32 T CB -0.240 68.742 68.868 0.190 0.000 0.900 32 T HN 0.713 nan 8.240 nan 0.000 0.480 33 H N -0.020 119.170 119.070 0.201 0.000 3.636 33 H HA -0.088 4.468 4.556 0.000 0.000 0.179 33 H C -0.209 175.156 175.328 0.062 0.000 0.968 33 H CA 0.906 57.025 56.048 0.118 0.000 1.220 33 H CB -1.922 27.897 29.762 0.095 0.000 1.023 33 H HN 0.422 nan 8.280 nan 0.000 0.366 34 L N 0.681 121.984 121.223 0.133 0.000 2.303 34 L HA 0.453 4.793 4.340 0.000 0.000 0.266 34 L C -1.879 175.033 176.870 0.070 0.000 1.011 34 L CA -1.862 53.028 54.840 0.082 0.000 0.818 34 L CB 1.505 43.598 42.059 0.056 0.000 1.326 34 L HN -0.241 nan 8.230 nan 0.000 0.435 35 P HA 0.077 nan 4.420 nan 0.000 0.271 35 P C -0.706 176.615 177.300 0.034 0.000 1.380 35 P CA -0.033 63.098 63.100 0.052 0.000 0.992 35 P CB 0.351 32.075 31.700 0.040 0.000 1.230 36 T N 1.034 115.615 114.554 0.045 0.000 2.895 36 T HA 0.612 4.962 4.350 0.000 0.000 0.283 36 T C 0.027 174.701 174.700 -0.043 0.000 1.014 36 T CA -0.502 61.576 62.100 -0.036 0.000 1.037 36 T CB 0.668 69.496 68.868 -0.068 0.000 1.006 36 T HN 0.210 nan 8.240 nan 0.000 0.468 37 S N 2.790 118.382 115.700 -0.179 0.000 2.607 37 S HA 0.828 5.298 4.470 0.000 0.000 0.303 37 S C -1.235 173.131 174.600 -0.390 0.000 1.086 37 S CA -0.809 57.332 58.200 -0.098 0.000 0.995 37 S CB 0.950 64.126 63.200 -0.039 0.000 1.084 37 S HN 0.597 nan 8.310 nan 0.000 0.507 38 F N 0.375 120.346 119.950 0.034 0.000 2.540 38 F HA 0.652 5.179 4.527 0.000 0.000 0.317 38 F C -0.274 175.479 175.800 -0.078 0.000 1.104 38 F CA -0.878 57.095 58.000 -0.045 0.000 0.913 38 F CB 1.846 40.873 39.000 0.046 0.000 1.170 38 F HN 0.481 nan 8.300 nan 0.000 0.450 39 I N 4.113 124.655 120.570 -0.046 0.000 2.478 39 I HA 0.257 4.427 4.170 0.000 0.000 0.287 39 I C -1.305 174.683 176.117 -0.216 0.000 1.042 39 I CA -0.890 60.360 61.300 -0.084 0.000 1.067 39 I CB 1.959 39.915 38.000 -0.073 0.000 1.233 39 I HN 0.326 nan 8.210 nan 0.000 0.431 40 L N 8.093 129.209 121.223 -0.179 0.000 2.315 40 L HA 0.347 4.687 4.340 0.000 0.000 0.283 40 L C -0.418 176.251 176.870 -0.334 0.000 1.089 40 L CA 0.437 55.128 54.840 -0.249 0.000 0.833 40 L CB -0.084 41.935 42.059 -0.066 0.000 1.170 40 L HN 0.451 nan 8.230 nan 0.000 0.442 41 K N 3.568 123.581 120.400 -0.645 0.000 2.270 41 K HA 0.766 5.086 4.320 0.000 0.000 0.255 41 K C -0.819 175.117 176.600 -1.107 0.000 0.936 41 K CA -0.623 55.149 56.287 -0.860 0.000 0.809 41 K CB 1.918 33.746 32.500 -1.121 0.000 1.131 41 K HN 0.745 nan 8.250 nan 0.000 0.427 42 S N 1.187 116.518 115.700 -0.615 0.000 2.625 42 S HA 0.775 5.245 4.470 0.000 0.000 0.271 42 S C -1.233 173.389 174.600 0.037 0.000 1.161 42 S CA -1.062 56.915 58.200 -0.371 0.000 0.820 42 S CB 0.972 64.032 63.200 -0.233 0.000 1.137 42 S HN 0.561 nan 8.310 nan 0.000 0.470 43 F N -1.434 118.567 119.950 0.085 0.000 2.641 43 F HA 0.713 5.240 4.527 0.000 0.000 0.308 43 F C -0.493 175.394 175.800 0.145 0.000 1.105 43 F CA -1.297 56.782 58.000 0.131 0.000 0.964 43 F CB 1.152 40.272 39.000 0.199 0.000 1.294 43 F HN 0.676 nan 8.300 nan 0.000 0.442 44 R N 2.001 122.696 120.500 0.326 0.000 2.679 44 R HA 0.500 4.840 4.340 0.000 0.000 0.268 44 R C -0.080 176.447 176.300 0.378 0.000 1.044 44 R CA 0.191 56.430 56.100 0.231 0.000 1.105 44 R CB 1.107 31.522 30.300 0.191 0.000 0.989 44 R HN 0.915 nan 8.270 nan 0.000 0.447 45 S N 0.639 116.489 115.700 0.250 0.000 3.287 45 S HA 0.577 5.047 4.470 0.000 0.000 0.324 45 S C -0.965 173.730 174.600 0.158 0.000 1.205 45 S CA -0.766 57.636 58.200 0.337 0.000 1.020 45 S CB 1.225 64.585 63.200 0.266 0.000 1.398 45 S HN 0.620 nan 8.310 nan 0.000 0.679 46 R N -0.448 120.136 120.500 0.139 0.000 2.906 46 R HA 0.738 5.078 4.340 0.000 0.000 0.258 46 R C -0.851 175.369 176.300 -0.132 0.000 1.156 46 R CA -0.550 55.573 56.100 0.039 0.000 0.996 46 R CB 0.854 31.110 30.300 -0.073 0.000 1.259 46 R HN 0.743 nan 8.270 nan 0.000 0.462 47 A N 1.180 123.732 122.820 -0.447 0.000 2.555 47 A HA 0.082 4.403 4.320 0.000 0.000 0.233 47 A C -0.167 177.182 177.584 -0.390 0.000 1.060 47 A CA 0.768 52.252 52.037 -0.922 0.000 0.759 47 A CB -0.191 18.394 19.000 -0.692 0.000 0.995 47 A HN 0.850 nan 8.150 nan 0.000 0.506 48 D N -0.667 119.530 120.400 -0.339 0.000 3.046 48 D HA -0.205 4.435 4.640 0.000 0.000 0.210 48 D C 0.541 176.816 176.300 -0.042 0.000 1.124 48 D CA 1.164 55.087 54.000 -0.130 0.000 0.986 48 D CB -2.482 38.267 40.800 -0.086 0.000 1.118 48 D HN 1.029 nan 8.370 nan 0.000 0.416 49 c N 0.449 119.031 118.600 -0.031 0.000 3.730 49 c HA -0.231 4.339 4.570 0.000 0.000 0.286 49 c C 1.984 176.170 174.090 0.159 0.000 1.454 49 c CA 0.839 57.213 56.329 0.076 0.000 2.033 49 c CB -1.481 41.048 42.510 0.032 0.000 1.316 49 c HN 0.421 nan 8.230 nan 0.000 0.648 50 Q N -1.481 118.406 119.800 0.146 0.000 2.302 50 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 50 Q C 0.741 176.857 176.000 0.193 0.000 0.936 50 Q CA 0.679 56.566 55.803 0.141 0.000 0.886 50 Q CB 0.037 28.823 28.738 0.080 0.000 0.986 50 Q HN 0.886 nan 8.270 nan 0.000 0.487 51 Y N 2.825 123.205 120.300 0.132 0.000 2.436 51 Y HA 0.001 4.551 4.550 0.000 0.000 0.336 51 Y C 0.028 176.077 175.900 0.248 0.000 1.049 51 Y CA -0.242 57.941 58.100 0.139 0.000 1.294 51 Y CB 0.580 39.106 38.460 0.111 0.000 1.179 51 Y HN -0.072 nan 8.280 nan 0.000 0.520 52 Q N 6.411 126.127 119.800 -0.140 0.000 2.553 52 Q HA 0.223 4.563 4.340 0.000 0.000 0.221 52 Q C 0.322 176.340 176.000 0.030 0.000 1.219 52 Q CA -0.030 55.679 55.803 -0.156 0.000 0.955 52 Q CB 0.803 29.301 28.738 -0.399 0.000 1.399 52 Q HN 0.970 nan 8.270 nan 0.000 0.551 53 G N 1.596 110.714 108.800 0.531 0.000 2.508 53 G HA2 0.123 4.083 3.960 0.000 0.000 0.278 53 G HA3 0.123 4.083 3.960 0.000 0.000 0.278 53 G C -0.095 174.989 174.900 0.306 0.000 1.389 53 G CA -0.592 44.819 45.100 0.518 0.000 1.050 53 G HN 0.400 nan 8.290 nan 0.000 0.522 54 D N 0.140 120.690 120.400 0.249 0.000 2.472 54 D HA 0.121 4.761 4.640 0.000 0.000 0.237 54 D C 0.544 176.971 176.300 0.212 0.000 1.141 54 D CA 0.717 54.821 54.000 0.174 0.000 0.875 54 D CB 0.603 41.482 40.800 0.131 0.000 1.192 54 D HN 0.038 nan 8.370 nan 0.000 0.450 55 T N 1.833 116.482 114.554 0.158 0.000 2.919 55 T HA 0.246 4.596 4.350 0.000 0.000 0.302 55 T C 0.618 175.397 174.700 0.131 0.000 1.031 55 T CA -0.164 62.041 62.100 0.176 0.000 1.127 55 T CB 0.358 69.291 68.868 0.109 0.000 0.952 55 T HN 0.150 nan 8.240 nan 0.000 0.540 56 I N 4.700 125.339 120.570 0.116 0.000 2.412 56 I HA 0.308 4.478 4.170 0.000 0.000 0.296 56 I C -2.079 174.051 176.117 0.021 0.000 0.987 56 I CA -2.716 58.617 61.300 0.055 0.000 1.180 56 I CB 1.773 39.790 38.000 0.028 0.000 1.340 56 I HN 0.378 nan 8.210 nan 0.000 0.455 57 P HA -0.045 nan 4.420 nan 0.000 0.261 57 P C -0.791 176.497 177.300 -0.019 0.000 1.173 57 P CA 0.137 63.240 63.100 0.004 0.000 0.760 57 P CB 0.240 31.945 31.700 0.009 0.000 0.783 58 D N 1.350 121.735 120.400 -0.025 0.000 2.406 58 D HA -0.002 4.638 4.640 0.000 0.000 0.234 58 D C -0.049 176.234 176.300 -0.027 0.000 1.196 58 D CA 0.405 54.376 54.000 -0.047 0.000 0.881 58 D CB 0.258 41.038 40.800 -0.033 0.000 1.205 58 D HN 0.249 nan 8.370 nan 0.000 0.453 59 c N 2.612 121.194 118.600 -0.030 0.000 2.407 59 c HA 0.463 5.033 4.570 0.000 0.000 0.328 59 c C -0.613 173.500 174.090 0.038 0.000 1.137 59 c CA -0.660 55.675 56.329 0.011 0.000 1.390 59 c CB -0.575 41.946 42.510 0.018 0.000 1.989 59 c HN 0.374 nan 8.230 nan 0.000 0.432 60 V N 4.666 124.612 119.914 0.053 0.000 2.432 60 V HA 0.793 4.913 4.120 0.000 0.000 0.275 60 V C 0.717 176.891 176.094 0.133 0.000 1.043 60 V CA -0.216 62.135 62.300 0.086 0.000 0.925 60 V CB 0.696 32.559 31.823 0.066 0.000 0.985 60 V HN 1.152 nan 8.190 nan 0.000 0.466 61 A N 5.165 128.118 122.820 0.221 0.000 2.407 61 A HA 0.484 4.804 4.320 0.000 0.000 0.248 61 A C 0.589 178.271 177.584 0.164 0.000 1.082 61 A CA -0.444 51.739 52.037 0.243 0.000 0.785 61 A CB 0.148 19.407 19.000 0.432 0.000 1.020 61 A HN 0.864 nan 8.150 nan 0.000 0.489 62 K N 1.092 121.551 120.400 0.099 0.000 2.138 62 K HA 0.414 4.734 4.320 0.000 0.000 0.251 62 K C 0.816 177.463 176.600 0.078 0.000 1.015 62 K CA 0.086 56.415 56.287 0.069 0.000 0.917 62 K CB 0.161 32.680 32.500 0.032 0.000 1.021 62 K HN 0.803 nan 8.250 nan 0.000 0.485 63 K N 0.725 121.167 120.400 0.070 0.000 2.485 63 K HA 0.266 4.586 4.320 0.000 0.000 0.277 63 K C 1.013 177.634 176.600 0.034 0.000 0.990 63 K CA 1.001 57.332 56.287 0.074 0.000 0.994 63 K CB -0.837 31.700 32.500 0.062 0.000 0.906 63 K HN 0.781 nan 8.250 nan 0.000 0.488 64 R N -0.279 120.237 120.500 0.027 0.000 3.977 64 R HA -0.137 4.203 4.340 0.000 0.000 0.428 64 R C 0.361 176.613 176.300 -0.080 0.000 1.079 64 R CA 1.988 58.074 56.100 -0.024 0.000 1.269 64 R CB -2.718 27.571 30.300 -0.018 0.000 1.856 64 R HN 0.899 nan 8.270 nan 0.000 0.551 65 Q N 1.018 120.768 119.800 -0.083 0.000 2.347 65 Q HA 0.378 4.718 4.340 0.000 0.000 0.262 65 Q C -0.616 175.193 176.000 -0.317 0.000 0.980 65 Q CA -0.685 55.020 55.803 -0.163 0.000 0.867 65 Q CB 1.503 30.184 28.738 -0.095 0.000 1.242 65 Q HN 0.572 nan 8.270 nan 0.000 0.453 66 N N 2.866 121.237 118.700 -0.548 0.000 2.575 66 N HA 0.068 4.808 4.740 0.000 0.000 0.275 66 N C -0.784 173.703 175.510 -1.704 0.000 1.202 66 N CA -0.043 52.326 53.050 -1.135 0.000 0.945 66 N CB 0.129 38.073 38.487 -0.905 0.000 1.247 66 N HN 0.589 nan 8.380 nan 0.000 0.510 67 N N -1.323 116.652 118.700 -1.208 0.000 2.961 67 N HA 0.446 5.186 4.740 0.000 0.000 0.245 67 N C -1.762 173.632 175.510 -0.194 0.000 1.404 67 N CA -0.730 51.852 53.050 -0.781 0.000 0.880 67 N CB 1.375 39.618 38.487 -0.406 0.000 1.461 67 N HN -0.095 nan 8.380 nan 0.000 0.510 68 c N 0.519 119.163 118.600 0.073 0.000 3.171 68 c HA 0.865 5.435 4.570 0.000 0.000 0.336 68 c C -1.307 172.846 174.090 0.105 0.000 1.198 68 c CA -0.181 56.244 56.329 0.159 0.000 1.319 68 c CB 1.089 43.782 42.510 0.304 0.000 1.682 68 c HN 0.969 nan 8.230 nan 0.000 0.497 69 S N 3.718 119.457 115.700 0.066 0.000 2.536 69 S HA 0.825 5.295 4.470 0.000 0.000 0.298 69 S C -1.097 173.528 174.600 0.042 0.000 1.083 69 S CA -0.621 57.611 58.200 0.053 0.000 0.995 69 S CB 1.166 64.387 63.200 0.036 0.000 1.058 69 S HN 0.670 nan 8.310 nan 0.000 0.488 70 I N 3.269 123.861 120.570 0.037 0.000 2.330 70 I HA 0.390 4.560 4.170 0.000 0.000 0.289 70 I C -2.252 173.879 176.117 0.023 0.000 1.001 70 I CA -2.555 58.757 61.300 0.021 0.000 1.193 70 I CB 1.950 39.955 38.000 0.008 0.000 1.345 70 I HN 0.481 nan 8.210 nan 0.000 0.461 71 P HA 0.063 nan 4.420 nan 0.000 0.271 71 P C 0.426 177.734 177.300 0.013 0.000 1.218 71 P CA -0.413 62.698 63.100 0.018 0.000 0.780 71 P CB 1.171 32.880 31.700 0.014 0.000 0.901 72 R N 3.260 123.767 120.500 0.013 0.000 2.133 72 R HA -0.182 4.158 4.340 0.000 0.000 0.247 72 R C 2.020 178.322 176.300 0.004 0.000 1.151 72 R CA 2.072 58.175 56.100 0.006 0.000 0.971 72 R CB -0.470 29.832 30.300 0.004 0.000 0.866 72 R HN 0.585 nan 8.270 nan 0.000 0.447 73 K N -0.694 119.710 120.400 0.006 0.000 2.280 73 K HA -0.112 4.208 4.320 0.000 0.000 0.202 73 K C 0.837 177.443 176.600 0.010 0.000 1.047 73 K CA 1.710 58.001 56.287 0.007 0.000 0.942 73 K CB -0.105 32.399 32.500 0.008 0.000 0.739 73 K HN 0.084 nan 8.250 nan 0.000 0.457 74 N N 0.450 119.156 118.700 0.010 0.000 2.325 74 N HA 0.176 4.916 4.740 0.000 0.000 0.182 74 N C -0.006 175.511 175.510 0.011 0.000 1.088 74 N CA 0.207 53.264 53.050 0.012 0.000 0.879 74 N CB 0.237 38.730 38.487 0.010 0.000 0.983 74 N HN 0.118 nan 8.380 nan 0.000 0.471 75 L N 0.615 121.840 121.223 0.004 0.000 2.379 75 L HA 0.418 4.758 4.340 0.000 0.000 0.269 75 L C -0.371 176.499 176.870 -0.000 0.000 1.084 75 L CA -0.991 53.846 54.840 -0.005 0.000 0.802 75 L CB 1.165 43.212 42.059 -0.020 0.000 1.175 75 L HN -0.058 nan 8.230 nan 0.000 0.448 76 L N 3.639 124.862 121.223 -0.001 0.000 2.324 76 L HA 0.450 4.790 4.340 0.000 0.000 0.274 76 L C -0.519 176.343 176.870 -0.013 0.000 1.012 76 L CA -0.032 54.816 54.840 0.012 0.000 0.859 76 L CB 0.665 42.741 42.059 0.028 0.000 1.224 76 L HN 0.394 nan 8.230 nan 0.000 0.429 77 L N 5.864 127.077 121.223 -0.016 0.000 2.452 77 L HA 0.184 4.524 4.340 0.000 0.000 0.267 77 L C 0.058 176.937 176.870 0.015 0.000 1.188 77 L CA -0.331 54.438 54.840 -0.118 0.000 0.821 77 L CB 0.000 41.966 42.059 -0.156 0.000 1.102 77 L HN 0.706 nan 8.230 nan 0.000 0.470 78 Y N -0.266 119.980 120.300 -0.090 0.000 4.032 78 Y HA -0.231 4.319 4.550 0.000 0.000 0.230 78 Y C 0.114 175.943 175.900 -0.118 0.000 1.202 78 Y CA 0.346 58.381 58.100 -0.108 0.000 1.878 78 Y CB -1.734 36.688 38.460 -0.063 0.000 1.586 78 Y HN 0.652 nan 8.280 nan 0.000 0.673 79 Q N -0.684 119.076 119.800 -0.066 0.000 2.482 79 Q HA 0.613 4.953 4.340 0.000 0.000 0.286 79 Q C -1.161 174.750 176.000 -0.148 0.000 1.007 79 Q CA -1.074 54.709 55.803 -0.033 0.000 0.801 79 Q CB 1.090 29.850 28.738 0.036 0.000 1.455 79 Q HN 0.126 nan 8.270 nan 0.000 0.398 80 Y N 1.772 122.066 120.300 -0.010 0.000 2.298 80 Y HA 0.589 5.139 4.550 0.000 0.000 0.329 80 Y C 0.525 176.406 175.900 -0.031 0.000 1.293 80 Y CA -0.192 57.895 58.100 -0.021 0.000 1.388 80 Y CB 1.001 39.453 38.460 -0.013 0.000 1.309 80 Y HN 0.666 nan 8.280 nan 0.000 0.544 81 M N 0.713 120.362 119.600 0.082 0.000 2.465 81 M HA 0.875 5.355 4.480 0.000 0.000 0.284 81 M C -1.863 174.368 176.300 -0.115 0.000 1.212 81 M CA -1.153 54.122 55.300 -0.042 0.000 0.910 81 M CB 2.226 34.797 32.600 -0.049 0.000 1.725 81 M HN 0.550 nan 8.290 nan 0.000 0.477 82 A N 3.740 126.342 122.820 -0.364 0.000 2.290 82 A HA 0.875 5.195 4.320 0.000 0.000 0.310 82 A C -0.832 176.677 177.584 -0.124 0.000 1.202 82 A CA -0.670 51.182 52.037 -0.308 0.000 0.837 82 A CB 0.397 18.954 19.000 -0.739 0.000 1.139 82 A HN 0.844 nan 8.150 nan 0.000 0.509 83 I N 1.635 122.242 120.570 0.061 0.000 2.647 83 I HA 0.690 4.860 4.170 0.000 0.000 0.295 83 I C -0.747 175.500 176.117 0.216 0.000 1.078 83 I CA -0.459 60.840 61.300 -0.002 0.000 1.048 83 I CB 1.939 39.923 38.000 -0.027 0.000 1.239 83 I HN 0.992 nan 8.210 nan 0.000 0.421 84 W N 4.106 125.394 121.300 -0.021 0.000 3.066 84 W HA 0.790 5.450 4.660 0.000 0.000 0.330 84 W C -2.450 174.016 176.519 -0.088 0.000 1.253 84 W CA -0.970 56.356 57.345 -0.032 0.000 1.187 84 W CB 0.364 29.818 29.460 -0.011 0.000 1.434 84 W HN 0.123 nan 8.180 nan 0.000 0.572 85 V N 2.137 122.037 119.914 -0.023 0.000 2.581 85 V HA 0.478 4.598 4.120 0.000 0.000 0.303 85 V C -0.435 175.622 176.094 -0.061 0.000 1.041 85 V CA -0.943 61.188 62.300 -0.282 0.000 0.907 85 V CB 1.392 32.827 31.823 -0.647 0.000 0.994 85 V HN 0.630 nan 8.190 nan 0.000 0.442 86 Q N 2.317 122.048 119.800 -0.114 0.000 2.330 86 Q HA 0.759 5.099 4.340 0.000 0.000 0.269 86 Q C -0.602 175.268 176.000 -0.217 0.000 1.022 86 Q CA -0.476 55.299 55.803 -0.047 0.000 0.796 86 Q CB 2.512 31.279 28.738 0.048 0.000 1.271 86 Q HN 0.931 nan 8.270 nan 0.000 0.450 87 A N 2.738 125.382 122.820 -0.293 0.000 2.320 87 A HA 0.780 5.100 4.320 0.000 0.000 0.334 87 A C -0.837 176.527 177.584 -0.367 0.000 1.147 87 A CA -0.361 51.283 52.037 -0.654 0.000 0.820 87 A CB 1.521 20.117 19.000 -0.673 0.000 1.218 87 A HN 0.783 nan 8.150 nan 0.000 0.482 88 E N 0.643 120.615 120.200 -0.380 0.000 2.478 88 E HA 0.323 4.673 4.350 0.000 0.000 0.293 88 E C -1.639 174.876 176.600 -0.142 0.000 1.011 88 E CA -0.548 55.737 56.400 -0.190 0.000 0.834 88 E CB 1.123 30.746 29.700 -0.128 0.000 1.226 88 E HN 0.969 nan 8.360 nan 0.000 0.419 89 N N 3.609 122.261 118.700 -0.079 0.000 2.902 89 N HA 0.236 4.976 4.740 0.000 0.000 0.268 89 N C 1.261 176.757 175.510 -0.023 0.000 1.450 89 N CA -0.657 52.369 53.050 -0.041 0.000 0.819 89 N CB 0.865 39.342 38.487 -0.017 0.000 1.540 89 N HN 0.557 nan 8.380 nan 0.000 0.545 90 M N -0.917 118.677 119.600 -0.011 0.000 2.255 90 M HA -0.098 4.382 4.480 0.000 0.000 0.259 90 M C 0.163 176.459 176.300 -0.007 0.000 1.071 90 M CA 1.877 57.172 55.300 -0.008 0.000 1.074 90 M CB -0.469 32.128 32.600 -0.005 0.000 1.384 90 M HN 0.335 nan 8.290 nan 0.000 0.415 91 L N 0.626 121.848 121.223 -0.003 0.000 2.607 91 L HA 0.500 4.840 4.340 0.000 0.000 0.228 91 L C 0.921 177.794 176.870 0.005 0.000 1.123 91 L CA 0.751 55.592 54.840 0.002 0.000 0.890 91 L CB -0.029 42.035 42.059 0.009 0.000 1.103 91 L HN 0.684 nan 8.230 nan 0.000 0.468 92 G N -1.693 107.104 108.800 -0.005 0.000 2.352 92 G HA2 0.395 4.355 3.960 0.000 0.000 0.283 92 G HA3 0.395 4.355 3.960 0.000 0.000 0.283 92 G C -1.434 173.449 174.900 -0.029 0.000 1.308 92 G CA -0.118 44.976 45.100 -0.009 0.000 0.892 92 G HN 0.156 nan 8.290 nan 0.000 0.504 93 S N -1.536 114.147 115.700 -0.029 0.000 2.565 93 S HA 0.902 5.372 4.470 0.000 0.000 0.274 93 S C -0.476 174.105 174.600 -0.032 0.000 1.144 93 S CA 0.262 58.431 58.200 -0.050 0.000 0.849 93 S CB 1.388 64.558 63.200 -0.051 0.000 1.103 93 S HN 2.331 nan 8.310 nan 0.000 0.455 94 S N 0.349 116.025 115.700 -0.040 0.000 2.720 94 S HA 0.894 5.364 4.470 0.000 0.000 0.287 94 S C -1.521 173.080 174.600 0.002 0.000 1.168 94 S CA -1.009 57.184 58.200 -0.011 0.000 0.832 94 S CB 1.787 64.989 63.200 0.005 0.000 1.166 94 S HN 0.861 nan 8.310 nan 0.000 0.493 95 E N 0.262 120.477 120.200 0.026 0.000 2.390 95 E HA 0.545 4.895 4.350 0.000 0.000 0.277 95 E C -1.160 175.484 176.600 0.073 0.000 0.939 95 E CA -0.901 55.544 56.400 0.074 0.000 0.769 95 E CB 2.300 32.039 29.700 0.065 0.000 1.251 95 E HN 0.780 nan 8.360 nan 0.000 0.450 96 S N 0.856 116.628 115.700 0.119 0.000 2.652 96 S HA 0.552 5.022 4.470 0.000 0.000 0.270 96 S C -2.399 172.267 174.600 0.109 0.000 1.243 96 S CA -1.219 57.045 58.200 0.107 0.000 0.999 96 S CB 0.799 64.069 63.200 0.116 0.000 0.973 96 S HN 0.151 nan 8.310 nan 0.000 0.544 97 P HA 0.254 nan 4.420 nan 0.000 0.273 97 P C -0.710 176.656 177.300 0.110 0.000 1.250 97 P CA -0.491 62.641 63.100 0.054 0.000 0.793 97 P CB 0.349 32.077 31.700 0.048 0.000 1.011 98 K N 0.836 121.283 120.400 0.078 0.000 2.249 98 K HA 0.324 4.644 4.320 0.000 0.000 0.280 98 K C -0.461 176.212 176.600 0.121 0.000 1.033 98 K CA -0.579 55.799 56.287 0.151 0.000 0.946 98 K CB 0.307 32.863 32.500 0.093 0.000 1.005 98 K HN 0.246 nan 8.250 nan 0.000 0.469 99 L N 3.396 124.704 121.223 0.142 0.000 2.309 99 L HA 0.284 4.624 4.340 0.000 0.000 0.282 99 L C -1.121 175.797 176.870 0.081 0.000 1.036 99 L CA -0.477 54.425 54.840 0.102 0.000 0.806 99 L CB 1.315 43.436 42.059 0.104 0.000 1.220 99 L HN 0.753 nan 8.230 nan 0.000 0.429 100 c N 7.821 126.470 118.600 0.080 0.000 2.264 100 c HA 0.789 5.359 4.570 0.000 0.000 0.322 100 c C -0.611 173.571 174.090 0.154 0.000 1.210 100 c CA -0.611 55.776 56.329 0.096 0.000 1.539 100 c CB -1.101 41.458 42.510 0.081 0.000 2.167 100 c HN 0.721 nan 8.230 nan 0.000 0.463 101 L N 3.573 124.869 121.223 0.121 0.000 2.403 101 L HA 0.793 5.134 4.340 0.000 0.000 0.253 101 L C -0.788 176.023 176.870 -0.098 0.000 1.045 101 L CA -0.619 54.257 54.840 0.061 0.000 0.845 101 L CB 0.834 42.902 42.059 0.013 0.000 1.447 101 L HN 0.415 nan 8.230 nan 0.000 0.411 102 D N 1.180 121.397 120.400 -0.305 0.000 2.349 102 D HA 0.441 5.081 4.640 0.000 0.000 0.232 102 D C -1.893 174.245 176.300 -0.271 0.000 1.071 102 D CA -2.152 51.589 54.000 -0.432 0.000 0.832 102 D CB 2.161 42.538 40.800 -0.705 0.000 1.086 102 D HN 0.418 nan 8.370 nan 0.000 0.504 103 P HA -0.186 nan 4.420 nan 0.000 0.217 103 P C 1.329 178.507 177.300 -0.203 0.000 1.148 103 P CA 0.993 63.994 63.100 -0.164 0.000 0.834 103 P CB 0.150 31.768 31.700 -0.136 0.000 0.783 104 M N -0.926 118.473 119.600 -0.335 0.000 2.659 104 M HA -0.005 4.475 4.480 0.000 0.000 0.243 104 M C 0.608 176.762 176.300 -0.243 0.000 1.111 104 M CA 0.924 56.013 55.300 -0.353 0.000 1.070 104 M CB -1.183 30.967 32.600 -0.749 0.000 1.525 104 M HN -0.120 nan 8.290 nan 0.000 0.517 105 D N 0.083 120.344 120.400 -0.231 0.000 2.379 105 D HA 0.120 4.760 4.640 0.000 0.000 0.208 105 D C 0.804 176.925 176.300 -0.299 0.000 1.065 105 D CA 0.311 54.162 54.000 -0.247 0.000 0.848 105 D CB 0.947 41.613 40.800 -0.223 0.000 0.949 105 D HN 0.259 nan 8.370 nan 0.000 0.509 109 L N 2.766 123.955 121.223 -0.057 0.000 2.379 109 L HA 0.462 4.803 4.340 0.000 0.000 0.269 109 L C 0.215 176.804 176.870 -0.467 0.000 1.084 109 L CA -0.602 54.143 54.840 -0.157 0.000 0.802 109 L CB 1.444 43.506 42.059 0.006 0.000 1.175 109 L HN 0.567 nan 8.230 nan 0.000 0.448 110 E N 2.128 121.813 120.200 -0.859 0.000 2.207 110 E HA 0.372 4.722 4.350 0.000 0.000 0.270 110 E C -2.384 173.997 176.600 -0.366 0.000 0.927 110 E CA -2.001 53.914 56.400 -0.809 0.000 0.799 110 E CB 1.744 30.556 29.700 -1.480 0.000 1.172 110 E HN 0.316 nan 8.360 nan 0.000 0.404 111 P HA -0.036 nan 4.420 nan 0.000 0.267 111 P C -2.452 174.860 177.300 0.021 0.000 1.195 111 P CA -0.671 62.379 63.100 -0.084 0.000 0.773 111 P CB -0.231 31.429 31.700 -0.067 0.000 0.837 112 P HA 0.149 nan 4.420 nan 0.000 0.274 112 P C -0.611 176.768 177.300 0.131 0.000 1.237 112 P CA -0.021 63.152 63.100 0.121 0.000 0.793 112 P CB 0.472 32.220 31.700 0.079 0.000 0.977 113 M N 1.993 121.704 119.600 0.184 0.000 2.319 113 M HA 0.211 4.692 4.480 0.000 0.000 0.343 113 M C 0.155 176.579 176.300 0.207 0.000 1.364 113 M CA -0.365 55.037 55.300 0.170 0.000 1.292 113 M CB -0.226 32.472 32.600 0.162 0.000 1.432 113 M HN 0.213 nan 8.290 nan 0.000 0.448 114 L N 5.617 126.943 121.223 0.171 0.000 2.264 114 L HA 0.454 4.794 4.340 0.000 0.000 0.289 114 L C -0.379 176.595 176.870 0.173 0.000 1.044 114 L CA 0.213 55.175 54.840 0.204 0.000 0.807 114 L CB 0.849 42.968 42.059 0.101 0.000 1.192 114 L HN 0.729 nan 8.230 nan 0.000 0.425 115 Q N 4.742 124.663 119.800 0.202 0.000 2.423 115 Q HA 0.883 5.224 4.340 0.000 0.000 0.278 115 Q C -1.296 174.807 176.000 0.172 0.000 1.097 115 Q CA -0.944 54.953 55.803 0.156 0.000 0.809 115 Q CB 1.764 30.579 28.738 0.128 0.000 1.391 115 Q HN 0.762 nan 8.270 nan 0.000 0.428 116 A N 2.357 125.263 122.820 0.143 0.000 2.259 116 A HA 0.798 5.118 4.320 0.000 0.000 0.278 116 A C -0.600 177.071 177.584 0.145 0.000 1.107 116 A CA -0.642 51.487 52.037 0.153 0.000 0.828 116 A CB 0.478 19.554 19.000 0.127 0.000 1.111 116 A HN 0.679 nan 8.150 nan 0.000 0.498 117 L N -0.637 120.687 121.223 0.167 0.000 2.466 117 L HA 0.361 4.701 4.340 0.000 0.000 0.258 117 L C -1.409 175.536 176.870 0.124 0.000 0.973 117 L CA -0.814 54.101 54.840 0.125 0.000 0.826 117 L CB 2.198 44.333 42.059 0.127 0.000 1.372 117 L HN 0.624 nan 8.230 nan 0.000 0.409 118 D N 1.825 122.253 120.400 0.048 0.000 2.557 118 D HA 0.277 4.917 4.640 0.000 0.000 0.236 118 D C 0.738 176.976 176.300 -0.104 0.000 1.154 118 D CA -0.185 53.827 54.000 0.021 0.000 0.985 118 D CB 0.670 41.478 40.800 0.014 0.000 1.010 118 D HN 0.323 nan 8.370 nan 0.000 0.516 119 I N 1.258 121.687 120.570 -0.234 0.000 2.333 119 I HA 0.119 4.289 4.170 0.000 0.000 0.246 119 I C 1.517 177.225 176.117 -0.681 0.000 1.106 119 I CA 1.075 62.036 61.300 -0.564 0.000 1.411 119 I CB -1.290 36.071 38.000 -1.066 0.000 1.082 119 I HN 0.528 nan 8.210 nan 0.000 0.420 120 G N 1.915 110.266 108.800 -0.747 0.000 2.901 120 G HA2 -0.190 3.770 3.960 0.000 0.000 0.654 120 G HA3 -0.190 3.770 3.960 0.000 0.000 0.654 120 G C -2.272 172.292 174.900 -0.560 0.000 1.550 120 G CA -0.216 44.616 45.100 -0.448 0.000 0.978 120 G HN 0.196 nan 8.290 nan 0.000 0.566 121 P HA 0.331 nan 4.420 nan 0.000 0.282 121 P C 0.259 177.529 177.300 -0.051 0.000 1.373 121 P CA 0.401 63.474 63.100 -0.047 0.000 1.001 121 P CB 0.256 32.047 31.700 0.152 0.000 1.489 128 P HA 0.346 nan 4.420 nan 0.000 0.286 128 P C 0.189 177.495 177.300 0.011 0.000 1.261 128 P CA 0.943 64.088 63.100 0.075 0.000 0.821 128 P CB 1.277 33.050 31.700 0.122 0.000 1.013 129 G N 0.830 109.576 108.800 -0.091 0.000 2.182 129 G HA2 -0.177 3.784 3.960 0.000 0.000 0.248 129 G HA3 -0.177 3.784 3.960 0.000 0.000 0.248 129 G C -0.052 174.593 174.900 -0.425 0.000 1.042 129 G CA -0.184 44.712 45.100 -0.340 0.000 0.775 129 G HN 0.717 nan 8.290 nan 0.000 0.501 130 c N -0.437 117.938 118.600 -0.375 0.000 2.562 130 c HA 0.946 5.516 4.570 0.000 0.000 0.332 130 c C 0.465 174.165 174.090 -0.651 0.000 1.201 130 c CA -0.799 55.150 56.329 -0.632 0.000 1.803 130 c CB 1.615 43.610 42.510 -0.859 0.000 2.328 130 c HN 0.526 nan 8.230 nan 0.000 0.500 131 L N 0.950 121.659 121.223 -0.855 0.000 2.466 131 L HA 0.566 4.906 4.340 0.000 0.000 0.258 131 L C -1.337 175.158 176.870 -0.624 0.000 0.973 131 L CA -0.383 54.163 54.840 -0.490 0.000 0.826 131 L CB 1.726 43.596 42.059 -0.316 0.000 1.372 131 L HN 0.605 nan 8.230 nan 0.000 0.409 132 W N 3.667 124.966 121.300 -0.001 0.000 2.739 132 W HA 0.693 5.353 4.660 0.000 0.000 0.331 132 W C -1.017 175.567 176.519 0.110 0.000 1.049 132 W CA -0.495 56.873 57.345 0.039 0.000 1.234 132 W CB 2.087 31.554 29.460 0.011 0.000 1.404 132 W HN 0.215 nan 8.180 nan 0.000 0.477 133 L N 2.186 123.637 121.223 0.380 0.000 2.309 133 L HA 0.725 5.065 4.340 0.000 0.000 0.261 133 L C 0.164 177.243 176.870 0.348 0.000 1.021 133 L CA -0.906 54.161 54.840 0.378 0.000 0.823 133 L CB 2.035 44.380 42.059 0.477 0.000 1.366 133 L HN 0.334 nan 8.230 nan 0.000 0.423 134 S N -0.437 115.446 115.700 0.305 0.000 2.556 134 S HA 0.831 5.301 4.470 0.000 0.000 0.271 134 S C -1.890 172.887 174.600 0.296 0.000 1.135 134 S CA -0.677 57.586 58.200 0.106 0.000 0.858 134 S CB 1.842 65.065 63.200 0.039 0.000 1.114 134 S HN 0.733 nan 8.310 nan 0.000 0.468 135 W N 0.388 121.716 121.300 0.047 0.000 3.213 135 W HA 0.835 5.495 4.660 0.000 0.000 0.318 135 W C -1.802 174.739 176.519 0.035 0.000 1.248 135 W CA -0.856 56.509 57.345 0.035 0.000 1.187 135 W CB 0.864 30.331 29.460 0.011 0.000 1.403 135 W HN 0.762 nan 8.180 nan 0.000 0.556 136 K N 2.617 123.183 120.400 0.276 0.000 2.435 136 K HA 0.541 4.861 4.320 0.000 0.000 0.251 136 K C -2.558 174.178 176.600 0.227 0.000 0.954 136 K CA -1.927 54.464 56.287 0.172 0.000 0.820 136 K CB 3.142 35.704 32.500 0.104 0.000 1.292 136 K HN 0.191 nan 8.250 nan 0.000 0.436 137 P HA -0.005 nan 4.420 nan 0.000 0.276 137 P C -0.812 176.613 177.300 0.209 0.000 1.261 137 P CA -0.454 62.760 63.100 0.191 0.000 0.800 137 P CB 0.482 32.261 31.700 0.132 0.000 1.066 138 W N 3.000 124.324 121.300 0.040 0.000 2.505 138 W HA 0.035 4.695 4.660 0.000 0.000 0.332 138 W C 1.476 178.018 176.519 0.038 0.000 1.434 138 W CA 0.124 57.491 57.345 0.036 0.000 1.320 138 W CB -0.181 29.294 29.460 0.024 0.000 1.363 138 W HN 0.430 nan 8.180 nan 0.000 0.565 139 K N 6.683 126.961 120.400 -0.202 0.000 2.052 139 K HA -0.214 4.106 4.320 0.000 0.000 0.215 139 K C -0.540 175.793 176.600 -0.444 0.000 1.053 139 K CA 2.694 58.823 56.287 -0.263 0.000 0.934 139 K CB -1.363 31.040 32.500 -0.163 0.000 0.717 139 K HN 0.348 nan 8.250 nan 0.000 0.450 140 P HA -0.119 nan 4.420 nan 0.000 0.220 140 P C 0.515 177.517 177.300 -0.498 0.000 1.144 140 P CA 1.655 64.295 63.100 -0.768 0.000 0.800 140 P CB -0.006 30.924 31.700 -1.284 0.000 0.772 141 S N -1.484 113.899 115.700 -0.529 0.000 2.554 141 S HA 0.041 4.511 4.470 0.000 0.000 0.226 141 S C 1.446 175.887 174.600 -0.266 0.000 0.980 141 S CA -0.352 57.687 58.200 -0.268 0.000 0.939 141 S CB -0.881 62.312 63.200 -0.010 0.000 0.832 141 S HN 0.273 nan 8.310 nan 0.000 0.486 142 E N 1.188 121.314 120.200 -0.123 0.000 2.510 142 E HA -0.216 4.134 4.350 0.000 0.000 0.202 142 E C 1.314 177.893 176.600 -0.035 0.000 1.072 142 E CA 0.997 57.362 56.400 -0.058 0.000 0.883 142 E CB -0.801 28.892 29.700 -0.012 0.000 0.818 142 E HN 0.954 nan 8.360 nan 0.000 0.548 143 Y N 0.711 120.995 120.300 -0.026 0.000 2.500 143 Y HA 0.268 4.818 4.550 0.000 0.000 0.270 143 Y C 1.073 176.976 175.900 0.005 0.000 1.134 143 Y CA -0.762 57.331 58.100 -0.012 0.000 1.293 143 Y CB -0.340 38.112 38.460 -0.013 0.000 1.063 143 Y HN 0.016 nan 8.280 nan 0.000 0.534 144 M N 0.752 119.966 119.600 -0.643 0.000 2.209 144 M HA 0.431 4.911 4.480 0.000 0.000 0.355 144 M C -0.715 175.481 176.300 -0.174 0.000 1.171 144 M CA -0.583 54.493 55.300 -0.372 0.000 1.069 144 M CB 1.430 33.747 32.600 -0.472 0.000 1.622 144 M HN -0.103 nan 8.290 nan 0.000 0.459 145 E N 4.473 124.621 120.200 -0.087 0.000 2.360 145 E HA 0.159 4.509 4.350 0.000 0.000 0.269 145 E C -0.695 175.871 176.600 -0.056 0.000 1.022 145 E CA 0.178 56.550 56.400 -0.046 0.000 0.887 145 E CB 0.807 30.495 29.700 -0.021 0.000 0.990 145 E HN 0.807 nan 8.360 nan 0.000 0.426 146 Q N 0.811 120.594 119.800 -0.028 0.000 2.501 146 Q HA 0.569 4.909 4.340 0.000 0.000 0.288 146 Q C -0.810 175.199 176.000 0.014 0.000 1.051 146 Q CA -1.035 54.746 55.803 -0.037 0.000 0.788 146 Q CB 1.979 30.689 28.738 -0.045 0.000 1.469 146 Q HN 0.477 nan 8.270 nan 0.000 0.416 147 E N 0.083 120.283 120.200 -0.000 0.000 2.277 147 E HA 0.745 5.095 4.350 0.000 0.000 0.266 147 E C -1.057 175.603 176.600 0.099 0.000 0.901 147 E CA -0.829 55.615 56.400 0.074 0.000 0.782 147 E CB 1.942 31.707 29.700 0.108 0.000 1.228 147 E HN 0.662 nan 8.360 nan 0.000 0.424 148 c N 0.963 119.629 118.600 0.109 0.000 2.848 148 c HA 0.555 5.125 4.570 0.000 0.000 0.317 148 c C -0.568 173.499 174.090 -0.039 0.000 1.260 148 c CA -0.721 55.637 56.329 0.049 0.000 1.656 148 c CB 1.244 43.675 42.510 -0.131 0.000 2.174 148 c HN 0.834 nan 8.230 nan 0.000 0.479 149 E N 0.634 120.718 120.200 -0.193 0.000 2.199 149 E HA 0.618 4.968 4.350 0.000 0.000 0.269 149 E C -1.423 175.019 176.600 -0.263 0.000 0.899 149 E CA -0.569 55.656 56.400 -0.293 0.000 0.772 149 E CB 2.042 31.457 29.700 -0.476 0.000 1.155 149 E HN 0.435 nan 8.360 nan 0.000 0.408 150 L N 3.051 124.124 121.223 -0.251 0.000 2.346 150 L HA 0.527 4.867 4.340 0.000 0.000 0.276 150 L C -1.246 175.525 176.870 -0.165 0.000 1.006 150 L CA -0.460 54.268 54.840 -0.187 0.000 0.817 150 L CB 1.203 43.094 42.059 -0.280 0.000 1.272 150 L HN 0.525 nan 8.230 nan 0.000 0.421 151 R N 3.672 124.023 120.500 -0.248 0.000 2.561 151 R HA 0.760 5.100 4.340 0.000 0.000 0.297 151 R C -1.665 174.559 176.300 -0.127 0.000 0.969 151 R CA -0.730 55.096 56.100 -0.456 0.000 0.879 151 R CB 1.274 30.852 30.300 -1.203 0.000 1.178 151 R HN 0.623 nan 8.270 nan 0.000 0.445 152 Y N -0.564 119.852 120.300 0.192 0.000 2.609 152 Y HA 0.644 5.194 4.550 0.000 0.000 0.342 152 Y C -1.291 174.883 175.900 0.457 0.000 1.058 152 Y CA -1.190 57.159 58.100 0.416 0.000 1.055 152 Y CB 1.945 40.550 38.460 0.242 0.000 1.292 152 Y HN 0.907 nan 8.280 nan 0.000 0.476 153 Q N 0.625 120.689 119.800 0.440 0.000 2.594 153 Q HA 0.527 4.867 4.340 0.000 0.000 0.278 153 Q C -3.485 172.326 176.000 -0.314 0.000 0.961 153 Q CA -2.164 53.604 55.803 -0.058 0.000 0.844 153 Q CB 3.360 31.700 28.738 -0.662 0.000 1.475 153 Q HN 0.478 nan 8.270 nan 0.000 0.389 154 P HA 0.072 nan 4.420 nan 0.000 0.282 154 P C -0.894 176.071 177.300 -0.558 0.000 1.249 154 P CA -0.199 62.232 63.100 -1.116 0.000 0.806 154 P CB 0.933 32.095 31.700 -0.897 0.000 0.984 155 Q N 2.243 121.783 119.800 -0.434 0.000 2.431 155 Q HA 0.288 4.628 4.340 0.000 0.000 0.234 155 Q C 0.003 175.865 176.000 -0.231 0.000 1.203 155 Q CA 0.208 55.846 55.803 -0.275 0.000 0.902 155 Q CB -0.093 28.535 28.738 -0.183 0.000 1.455 155 Q HN 0.461 nan 8.270 nan 0.000 0.515 156 L N 0.623 121.705 121.223 -0.235 0.000 2.218 156 L HA 0.481 4.821 4.340 0.000 0.000 0.243 156 L C -0.169 176.607 176.870 -0.157 0.000 1.132 156 L CA -1.157 53.576 54.840 -0.179 0.000 1.052 156 L CB 1.141 43.094 42.059 -0.176 0.000 1.599 156 L HN 0.260 nan 8.230 nan 0.000 0.468 157 K N 0.705 121.029 120.400 -0.126 0.000 2.220 157 K HA 0.269 4.589 4.320 0.000 0.000 0.283 157 K C 0.411 176.938 176.600 -0.121 0.000 1.098 157 K CA 0.554 56.777 56.287 -0.108 0.000 0.928 157 K CB -0.149 32.303 32.500 -0.081 0.000 1.214 157 K HN 0.733 nan 8.250 nan 0.000 0.442 158 G N 3.006 111.722 108.800 -0.140 0.000 2.366 158 G HA2 -0.311 3.649 3.960 0.000 0.000 0.299 158 G HA3 -0.311 3.649 3.960 0.000 0.000 0.299 158 G C 0.136 174.926 174.900 -0.183 0.000 1.020 158 G CA 0.272 45.280 45.100 -0.153 0.000 1.026 158 G HN 0.818 nan 8.290 nan 0.000 0.512 159 A N 0.055 122.733 122.820 -0.237 0.000 2.445 159 A HA 0.595 4.915 4.320 0.000 0.000 0.242 159 A C 0.618 177.993 177.584 -0.348 0.000 1.075 159 A CA -0.092 51.784 52.037 -0.267 0.000 0.777 159 A CB 0.388 19.197 19.000 -0.319 0.000 1.013 159 A HN 0.532 nan 8.150 nan 0.000 0.493 160 N N 0.212 118.736 118.700 -0.293 0.000 2.443 160 N HA 0.282 5.022 4.740 0.000 0.000 0.293 160 N C -0.996 174.318 175.510 -0.327 0.000 1.159 160 N CA -0.277 52.588 53.050 -0.308 0.000 0.904 160 N CB 0.761 39.159 38.487 -0.147 0.000 1.214 160 N HN 0.768 nan 8.380 nan 0.000 0.513 161 W N 0.397 121.582 121.300 -0.191 0.000 2.181 161 W HA 0.115 4.775 4.660 0.000 0.000 0.335 161 W C 0.598 176.932 176.519 -0.308 0.000 1.310 161 W CA 0.019 57.202 57.345 -0.268 0.000 1.226 161 W CB 0.568 29.846 29.460 -0.304 0.000 1.155 161 W HN 0.078 nan 8.180 nan 0.000 0.565 162 T N 4.347 118.803 114.554 -0.163 0.000 2.797 162 T HA 0.551 4.901 4.350 0.000 0.000 0.279 162 T C -0.705 173.717 174.700 -0.463 0.000 0.991 162 T CA -0.627 61.239 62.100 -0.390 0.000 0.979 162 T CB 0.778 69.201 68.868 -0.742 0.000 0.943 162 T HN 0.086 nan 8.240 nan 0.000 0.444 163 L N 2.943 123.953 121.223 -0.355 0.000 2.330 163 L HA 0.758 5.098 4.340 0.000 0.000 0.271 163 L C -0.824 175.749 176.870 -0.495 0.000 1.013 163 L CA -0.779 53.746 54.840 -0.525 0.000 0.816 163 L CB 2.053 43.624 42.059 -0.812 0.000 1.287 163 L HN 0.353 nan 8.230 nan 0.000 0.435 164 V N 2.690 122.295 119.914 -0.516 0.000 2.447 164 V HA 0.437 4.557 4.120 0.000 0.000 0.292 164 V C -0.595 175.302 176.094 -0.329 0.000 1.021 164 V CA -0.555 61.608 62.300 -0.228 0.000 0.850 164 V CB 1.113 32.941 31.823 0.008 0.000 1.005 164 V HN 0.403 nan 8.190 nan 0.000 0.426 165 F N 2.344 122.287 119.950 -0.013 0.000 2.457 165 F HA 0.599 5.126 4.527 0.000 0.000 0.330 165 F C 1.218 176.980 175.800 -0.063 0.000 1.069 165 F CA -0.755 57.159 58.000 -0.144 0.000 1.009 165 F CB 0.517 39.352 39.000 -0.275 0.000 1.276 165 F HN 0.587 nan 8.300 nan 0.000 0.492 166 H N -0.037 119.227 119.070 0.324 0.000 2.626 166 H HA -0.157 4.399 4.556 0.000 0.000 0.317 166 H C -0.633 174.796 175.328 0.170 0.000 1.140 166 H CA 0.064 56.237 56.048 0.208 0.000 1.134 166 H CB -1.713 28.151 29.762 0.170 0.000 1.486 166 H HN 0.380 nan 8.280 nan 0.000 0.417 167 L N 1.606 122.938 121.223 0.181 0.000 2.399 167 L HA 0.335 4.675 4.340 0.000 0.000 0.266 167 L C -1.311 175.695 176.870 0.225 0.000 1.114 167 L CA -1.711 53.238 54.840 0.181 0.000 0.804 167 L CB 0.853 42.932 42.059 0.034 0.000 1.146 167 L HN 0.006 nan 8.230 nan 0.000 0.451 168 P HA 0.059 nan 4.420 nan 0.000 0.274 168 P C 0.014 177.543 177.300 0.382 0.000 1.237 168 P CA -0.411 62.840 63.100 0.252 0.000 0.793 168 P CB 0.879 32.689 31.700 0.183 0.000 0.977 169 S N -0.753 115.103 115.700 0.260 0.000 2.522 169 S HA 0.066 4.537 4.470 0.000 0.000 0.227 169 S C 0.701 175.510 174.600 0.349 0.000 0.986 169 S CA 0.192 58.569 58.200 0.294 0.000 0.929 169 S CB -0.334 62.955 63.200 0.149 0.000 0.769 169 S HN 0.434 nan 8.310 nan 0.000 0.529 170 S N 0.541 116.322 115.700 0.135 0.000 2.540 170 S HA 0.731 5.201 4.470 0.000 0.000 0.275 170 S C -1.050 173.251 174.600 -0.498 0.000 1.123 170 S CA -0.835 57.261 58.200 -0.172 0.000 0.907 170 S CB 2.144 65.297 63.200 -0.077 0.000 1.081 170 S HN 0.293 nan 8.310 nan 0.000 0.476 171 K N 1.305 121.150 120.400 -0.925 0.000 2.588 171 K HA 0.368 4.688 4.320 0.000 0.000 0.250 171 K C -0.605 175.653 176.600 -0.570 0.000 0.972 171 K CA -0.358 55.408 56.287 -0.869 0.000 0.821 171 K CB 1.036 32.550 32.500 -1.644 0.000 1.249 171 K HN 0.379 nan 8.250 nan 0.000 0.442 172 D N 2.003 122.237 120.400 -0.276 0.000 2.149 172 D HA -0.070 4.570 4.640 0.000 0.000 0.201 172 D C -0.332 175.920 176.300 -0.081 0.000 0.972 172 D CA 1.155 55.067 54.000 -0.146 0.000 0.835 172 D CB 0.485 41.235 40.800 -0.084 0.000 0.966 172 D HN 0.488 nan 8.370 nan 0.000 0.476 173 Q N -0.873 118.899 119.800 -0.047 0.000 2.281 173 Q HA 0.347 4.687 4.340 0.000 0.000 0.263 173 Q C -1.972 174.130 176.000 0.171 0.000 0.989 173 Q CA -0.514 55.341 55.803 0.087 0.000 0.852 173 Q CB 1.918 30.706 28.738 0.084 0.000 1.337 173 Q HN -0.027 nan 8.270 nan 0.000 0.418 174 F N 2.736 122.737 119.950 0.085 0.000 2.612 174 F HA 0.386 4.913 4.527 0.000 0.000 0.332 174 F C -0.902 174.950 175.800 0.087 0.000 1.167 174 F CA -0.440 57.621 58.000 0.101 0.000 0.970 174 F CB 1.430 40.545 39.000 0.191 0.000 1.234 174 F HN 0.482 nan 8.300 nan 0.000 0.453 175 E N 5.427 125.376 120.200 -0.419 0.000 2.283 175 E HA 0.452 4.802 4.350 0.000 0.000 0.278 175 E C -1.832 174.300 176.600 -0.779 0.000 1.027 175 E CA -0.729 55.308 56.400 -0.605 0.000 0.843 175 E CB 1.319 30.798 29.700 -0.369 0.000 1.062 175 E HN 0.669 nan 8.360 nan 0.000 0.401 176 L N 5.875 126.682 121.223 -0.693 0.000 2.446 176 L HA 0.391 4.731 4.340 0.000 0.000 0.268 176 L C -1.551 174.965 176.870 -0.590 0.000 0.975 176 L CA -0.265 54.248 54.840 -0.545 0.000 0.848 176 L CB 0.937 42.756 42.059 -0.399 0.000 1.225 176 L HN 0.674 nan 8.230 nan 0.000 0.410 177 c N 1.836 120.155 118.600 -0.469 0.000 2.871 177 c HA 0.866 5.436 4.570 0.000 0.000 0.351 177 c C 1.231 175.103 174.090 -0.364 0.000 1.338 177 c CA 0.106 56.173 56.329 -0.436 0.000 1.686 177 c CB 1.529 43.839 42.510 -0.334 0.000 2.135 177 c HN 1.095 nan 8.230 nan 0.000 0.476 178 G N 0.553 109.110 108.800 -0.405 0.000 2.143 178 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 178 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 178 G C -0.204 174.341 174.900 -0.591 0.000 0.991 178 G CA -0.027 44.819 45.100 -0.423 0.000 0.689 178 G HN 0.669 nan 8.290 nan 0.000 0.522 179 L N 0.576 121.383 121.223 -0.694 0.000 2.356 179 L HA 0.452 4.792 4.340 0.000 0.000 0.282 179 L C 1.230 177.835 176.870 -0.441 0.000 1.132 179 L CA -0.458 54.014 54.840 -0.614 0.000 0.923 179 L CB 0.197 41.604 42.059 -1.088 0.000 1.278 179 L HN 0.306 nan 8.230 nan 0.000 0.436 180 H N -0.488 118.634 119.070 0.087 0.000 2.885 180 H HA 0.081 4.637 4.556 0.000 0.000 0.260 180 H C 1.366 176.782 175.328 0.147 0.000 0.985 180 H CA -0.027 56.082 56.048 0.102 0.000 1.210 180 H CB 0.565 30.356 29.762 0.048 0.000 1.466 180 H HN 0.523 nan 8.280 nan 0.000 0.493 181 Q N 0.550 120.529 119.800 0.299 0.000 2.541 181 Q HA 0.176 4.516 4.340 0.000 0.000 0.215 181 Q C -0.031 175.996 176.000 0.046 0.000 0.977 181 Q CA 0.638 56.527 55.803 0.143 0.000 0.934 181 Q CB 0.466 29.250 28.738 0.077 0.000 0.988 181 Q HN 0.406 nan 8.270 nan 0.000 0.521 182 A N -0.155 122.729 122.820 0.107 0.000 2.544 182 A HA 0.331 4.651 4.320 0.000 0.000 0.291 182 A C -2.424 175.235 177.584 0.125 0.000 1.055 182 A CA -0.977 51.068 52.037 0.013 0.000 0.651 182 A CB 0.440 19.326 19.000 -0.191 0.000 1.296 182 A HN -0.116 nan 8.150 nan 0.000 0.431 183 P HA 0.186 nan 4.420 nan 0.000 0.235 183 P C -0.051 177.320 177.300 0.118 0.000 1.177 183 P CA 0.694 63.850 63.100 0.093 0.000 0.785 183 P CB 0.276 32.006 31.700 0.049 0.000 0.885 184 V N 0.014 119.981 119.914 0.088 0.000 2.686 184 V HA 0.349 4.469 4.120 0.000 0.000 0.306 184 V C -0.893 175.240 176.094 0.064 0.000 1.065 184 V CA -0.731 61.632 62.300 0.105 0.000 0.894 184 V CB 2.059 33.904 31.823 0.036 0.000 1.004 184 V HN -0.125 nan 8.190 nan 0.000 0.424 185 Y N 1.044 121.341 120.300 -0.005 0.000 2.587 185 Y HA 0.698 5.248 4.550 0.000 0.000 0.337 185 Y C 0.570 176.495 175.900 0.042 0.000 1.065 185 Y CA -0.804 57.304 58.100 0.014 0.000 1.126 185 Y CB 2.462 40.928 38.460 0.010 0.000 1.279 185 Y HN 0.529 nan 8.280 nan 0.000 0.489 186 T N 3.654 118.339 114.554 0.219 0.000 2.815 186 T HA 0.607 4.958 4.350 0.000 0.000 0.289 186 T C -1.060 173.847 174.700 0.344 0.000 1.000 186 T CA -0.523 61.710 62.100 0.222 0.000 0.958 186 T CB 0.241 69.217 68.868 0.180 0.000 0.944 186 T HN 0.209 nan 8.240 nan 0.000 0.442 187 L N 3.169 124.523 121.223 0.219 0.000 2.334 187 L HA 0.658 4.998 4.340 0.000 0.000 0.273 187 L C 0.142 177.025 176.870 0.021 0.000 1.013 187 L CA -0.516 54.418 54.840 0.156 0.000 0.816 187 L CB 1.758 43.888 42.059 0.119 0.000 1.278 187 L HN 0.526 nan 8.230 nan 0.000 0.431 188 Q N 2.439 122.175 119.800 -0.107 0.000 2.377 188 Q HA 0.700 5.040 4.340 0.000 0.000 0.279 188 Q C -1.473 174.555 176.000 0.047 0.000 1.049 188 Q CA -0.652 55.093 55.803 -0.096 0.000 0.825 188 Q CB 3.452 32.003 28.738 -0.312 0.000 1.401 188 Q HN 0.585 nan 8.270 nan 0.000 0.404 189 M N 2.008 121.691 119.600 0.139 0.000 2.501 189 M HA 0.614 5.094 4.480 0.000 0.000 0.293 189 M C -1.831 174.398 176.300 -0.118 0.000 1.192 189 M CA -0.515 54.782 55.300 -0.004 0.000 0.886 189 M CB 2.473 34.888 32.600 -0.308 0.000 1.710 189 M HN 0.738 nan 8.290 nan 0.000 0.457 190 R N 2.422 122.641 120.500 -0.469 0.000 2.774 190 R HA 0.845 5.185 4.340 0.000 0.000 0.272 190 R C -2.121 174.054 176.300 -0.208 0.000 1.000 190 R CA -0.631 55.145 56.100 -0.539 0.000 0.906 190 R CB 1.625 31.169 30.300 -1.260 0.000 1.227 190 R HN 0.821 nan 8.270 nan 0.000 0.468 191 c N 1.375 119.997 118.600 0.036 0.000 2.971 191 c HA 0.766 5.336 4.570 0.000 0.000 0.310 191 c C -0.460 173.692 174.090 0.102 0.000 1.285 191 c CA -0.682 55.742 56.329 0.158 0.000 1.593 191 c CB 1.568 44.107 42.510 0.049 0.000 2.076 191 c HN 0.880 nan 8.230 nan 0.000 0.472 192 I N 0.718 121.155 120.570 -0.221 0.000 2.913 192 I HA 0.452 4.622 4.170 0.000 0.000 0.302 192 I C -0.328 175.582 176.117 -0.345 0.000 1.246 192 I CA -0.567 60.422 61.300 -0.517 0.000 1.010 192 I CB 1.460 38.612 38.000 -1.414 0.000 1.259 192 I HN 0.730 nan 8.210 nan 0.000 0.434 193 R N 3.592 123.919 120.500 -0.290 0.000 2.484 193 R HA 0.099 4.439 4.340 0.000 0.000 0.293 193 R C -0.426 175.749 176.300 -0.209 0.000 1.023 193 R CA 0.268 56.243 56.100 -0.207 0.000 1.037 193 R CB 0.687 30.872 30.300 -0.192 0.000 0.951 193 R HN 0.617 nan 8.270 nan 0.000 0.418 194 S N 2.370 117.987 115.700 -0.138 0.000 2.499 194 S HA 0.105 4.575 4.470 0.000 0.000 0.275 194 S C 0.398 174.949 174.600 -0.081 0.000 1.257 194 S CA 0.313 58.453 58.200 -0.100 0.000 1.050 194 S CB 0.626 63.796 63.200 -0.050 0.000 0.937 194 S HN 0.816 nan 8.310 nan 0.000 0.490 195 S N 1.961 117.614 115.700 -0.078 0.000 2.981 195 S HA -0.180 4.290 4.470 0.000 0.000 0.274 195 S C -0.118 174.442 174.600 -0.066 0.000 1.297 195 S CA 1.479 59.643 58.200 -0.060 0.000 1.266 195 S CB -1.970 61.207 63.200 -0.038 0.000 1.542 195 S HN 0.716 nan 8.310 nan 0.000 0.674 196 L N 0.054 121.222 121.223 -0.091 0.000 2.327 196 L HA 0.586 4.926 4.340 0.000 0.000 0.258 196 L C -2.610 174.171 176.870 -0.148 0.000 1.024 196 L CA -2.783 52.004 54.840 -0.089 0.000 0.825 196 L CB 1.185 43.212 42.059 -0.054 0.000 1.386 196 L HN -0.233 nan 8.230 nan 0.000 0.417 197 P HA 0.279 nan 4.420 nan 0.000 0.265 197 P C -0.512 176.575 177.300 -0.354 0.000 1.193 197 P CA 0.103 63.056 63.100 -0.244 0.000 0.765 197 P CB 0.578 32.152 31.700 -0.211 0.000 0.823 198 G N 1.378 109.876 108.800 -0.504 0.000 2.387 198 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 198 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 198 G C -1.733 172.771 174.900 -0.659 0.000 1.509 198 G CA -0.775 43.948 45.100 -0.628 0.000 0.806 198 G HN 0.247 nan 8.290 nan 0.000 0.546 199 F N -0.734 119.112 119.950 -0.173 0.000 2.483 199 F HA 0.694 5.221 4.527 0.000 0.000 0.329 199 F C 0.302 175.993 175.800 -0.182 0.000 1.064 199 F CA -1.102 56.803 58.000 -0.160 0.000 0.986 199 F CB 1.151 40.103 39.000 -0.079 0.000 1.218 199 F HN 0.494 nan 8.300 nan 0.000 0.484 200 W N 1.415 122.748 121.300 0.055 0.000 2.158 200 W HA 0.345 5.005 4.660 0.000 0.000 0.339 200 W C 0.716 177.161 176.519 -0.124 0.000 1.294 200 W CA -0.168 57.115 57.345 -0.102 0.000 1.231 200 W CB 0.714 30.058 29.460 -0.193 0.000 1.143 200 W HN 0.606 nan 8.180 nan 0.000 0.571 201 S N 3.429 119.202 115.700 0.122 0.000 2.681 201 S HA 0.518 4.988 4.470 0.000 0.000 0.270 201 S C -2.155 172.366 174.600 -0.131 0.000 1.209 201 S CA -1.385 56.790 58.200 -0.042 0.000 0.988 201 S CB 0.975 64.123 63.200 -0.088 0.000 1.006 201 S HN 0.255 nan 8.310 nan 0.000 0.558 202 P HA 0.208 nan 4.420 nan 0.000 0.276 202 P C -1.027 176.171 177.300 -0.171 0.000 1.252 202 P CA -0.632 62.384 63.100 -0.141 0.000 0.802 202 P CB 0.263 31.912 31.700 -0.084 0.000 1.035 203 W N 0.803 122.012 121.300 -0.152 0.000 2.190 203 W HA 0.138 4.798 4.660 0.000 0.000 0.330 203 W C 1.191 177.623 176.519 -0.146 0.000 1.299 203 W CA 0.288 57.518 57.345 -0.191 0.000 1.215 203 W CB 0.003 29.308 29.460 -0.258 0.000 1.147 203 W HN 0.294 nan 8.180 nan 0.000 0.563 204 S N 4.150 119.917 115.700 0.111 0.000 2.576 204 S HA 0.193 4.663 4.470 0.000 0.000 0.272 204 S C -2.054 172.584 174.600 0.063 0.000 1.352 204 S CA -1.355 56.878 58.200 0.055 0.000 1.021 204 S CB 0.233 63.457 63.200 0.040 0.000 0.887 204 S HN 0.271 nan 8.310 nan 0.000 0.542 205 P HA 0.163 nan 4.420 nan 0.000 0.268 205 P C 0.459 177.780 177.300 0.034 0.000 1.204 205 P CA 0.094 63.214 63.100 0.033 0.000 0.768 205 P CB -0.018 31.700 31.700 0.030 0.000 0.842 206 G N 3.956 112.773 108.800 0.029 0.000 2.305 206 G HA2 0.184 4.144 3.960 0.000 0.000 0.243 206 G HA3 0.184 4.144 3.960 0.000 0.000 0.243 206 G C 0.056 174.992 174.900 0.059 0.000 1.288 206 G CA -0.434 44.692 45.100 0.044 0.000 0.901 206 G HN 0.451 nan 8.290 nan 0.000 0.516 207 L N 2.045 123.310 121.223 0.071 0.000 2.375 207 L HA 0.328 4.668 4.340 0.000 0.000 0.271 207 L C 0.146 177.069 176.870 0.089 0.000 1.107 207 L CA -0.592 54.295 54.840 0.077 0.000 0.806 207 L CB 1.364 43.474 42.059 0.085 0.000 1.146 207 L HN 0.392 nan 8.230 nan 0.000 0.447 208 Q N 4.936 124.782 119.800 0.078 0.000 2.381 208 Q HA 0.542 4.883 4.340 0.000 0.000 0.263 208 Q C -1.076 174.974 176.000 0.083 0.000 1.030 208 Q CA -0.243 55.607 55.803 0.078 0.000 0.772 208 Q CB 2.438 31.208 28.738 0.054 0.000 1.232 208 Q HN 0.524 nan 8.270 nan 0.000 0.476 209 L N 1.560 122.845 121.223 0.103 0.000 2.341 209 L HA 0.611 4.951 4.340 0.000 0.000 0.267 209 L C 0.028 176.957 176.870 0.098 0.000 1.009 209 L CA -0.986 53.907 54.840 0.089 0.000 0.819 209 L CB 2.025 44.127 42.059 0.071 0.000 1.323 209 L HN 0.313 nan 8.230 nan 0.000 0.425 210 R N 1.726 122.270 120.500 0.074 0.000 2.265 210 R HA 0.427 4.767 4.340 0.000 0.000 0.328 210 R C -2.402 173.918 176.300 0.034 0.000 0.969 210 R CA -1.620 54.523 56.100 0.073 0.000 0.832 210 R CB 1.333 31.672 30.300 0.064 0.000 1.139 210 R HN 0.275 nan 8.270 nan 0.000 0.457 211 P HA 0.040 nan 4.420 nan 0.000 0.275 211 P C -0.295 176.993 177.300 -0.020 0.000 1.270 211 P CA -0.308 62.731 63.100 -0.101 0.000 0.791 211 P CB 0.477 32.049 31.700 -0.214 0.000 1.089 212 T N 1.793 116.334 114.554 -0.022 0.000 2.926 212 T HA 0.299 4.649 4.350 0.000 0.000 0.307 212 T C 0.357 175.084 174.700 0.045 0.000 1.059 212 T CA 0.302 62.432 62.100 0.050 0.000 1.122 212 T CB -0.135 68.785 68.868 0.086 0.000 0.972 212 T HN 0.583 nan 8.240 nan 0.000 0.545 213 M N 0.000 119.635 119.600 0.059 0.000 2.572 213 M HA 0.000 4.480 4.480 0.000 0.000 0.227 213 M CA 0.000 55.333 55.300 0.056 0.000 0.988 213 M CB 0.000 32.637 32.600 0.062 0.000 1.302 213 M HN 0.000 nan 8.290 nan 0.000 0.411