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 2fz2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIDKELAPQ DRTVTVATVL PTVPGPSPFT IKQPFQSEVL FAGTKDAEAS DATA SEQUENCE LTIANIDSVS TLTTFYRHAS LESLWVTIHP TLQAPAFPTT VGVCWVPAQS DATA SEQUENCE PVTPTQITKT YGGQIFCIGG AIQTLSPLIV KCPLEMMQPR VKDSIQYLDS DATA SEQUENCE PKLLISITAQ PTAPPASTCI ITVSGTLSMH SPLITDTST 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 E N 1.954 122.147 120.200 -0.013 0.000 2.277 2 E HA 0.611 4.961 4.350 0.000 0.000 0.274 2 E C -1.413 175.176 176.600 -0.017 0.000 1.022 2 E CA -0.274 56.117 56.400 -0.016 0.000 0.853 2 E CB 1.151 30.843 29.700 -0.014 0.000 1.086 2 E HN 0.458 nan 8.360 nan 0.000 0.397 3 I N 0.886 121.442 120.570 -0.022 0.000 2.433 3 I HA 0.172 4.342 4.170 0.000 0.000 0.292 3 I C 0.333 176.433 176.117 -0.028 0.000 1.001 3 I CA -0.722 60.562 61.300 -0.026 0.000 1.119 3 I CB 1.217 39.197 38.000 -0.034 0.000 1.289 3 I HN 0.111 nan 8.210 nan 0.000 0.438 4 D N 5.439 125.825 120.400 -0.023 0.000 2.885 4 D HA 0.189 4.829 4.640 0.000 0.000 0.234 4 D C -0.526 175.752 176.300 -0.038 0.000 1.129 4 D CA 0.313 54.298 54.000 -0.025 0.000 0.991 4 D CB -0.096 40.697 40.800 -0.012 0.000 1.137 4 D HN 0.470 nan 8.370 nan 0.000 0.459 5 K N 0.554 120.923 120.400 -0.051 0.000 2.498 5 K HA 0.394 4.714 4.320 0.000 0.000 0.254 5 K C -0.960 175.594 176.600 -0.078 0.000 0.933 5 K CA -0.806 55.437 56.287 -0.072 0.000 0.806 5 K CB 2.394 34.845 32.500 -0.081 0.000 1.301 5 K HN -0.035 nan 8.250 nan 0.000 0.432 6 E N 3.005 123.148 120.200 -0.096 0.000 2.256 6 E HA 0.413 4.763 4.350 0.000 0.000 0.268 6 E C -1.452 175.083 176.600 -0.108 0.000 0.877 6 E CA -0.638 55.705 56.400 -0.095 0.000 0.757 6 E CB 1.172 30.809 29.700 -0.106 0.000 1.183 6 E HN 0.355 nan 8.360 nan 0.000 0.418 7 L N 2.467 123.640 121.223 -0.083 0.000 2.329 7 L HA 0.803 5.143 4.340 0.000 0.000 0.279 7 L C -0.417 176.434 176.870 -0.033 0.000 1.014 7 L CA -1.142 53.657 54.840 -0.069 0.000 0.814 7 L CB 1.845 43.866 42.059 -0.064 0.000 1.257 7 L HN 0.586 nan 8.230 nan 0.000 0.424 8 A N 4.043 126.861 122.820 -0.003 0.000 2.842 8 A HA 0.602 4.922 4.320 0.000 0.000 0.339 8 A C -2.503 175.154 177.584 0.122 0.000 1.177 8 A CA -1.305 50.785 52.037 0.089 0.000 0.797 8 A CB -0.003 19.104 19.000 0.179 0.000 1.094 8 A HN 0.399 nan 8.150 nan 0.000 0.474 9 P HA 0.075 nan 4.420 nan 0.000 0.271 9 P C -0.422 176.930 177.300 0.086 0.000 1.216 9 P CA 0.082 63.232 63.100 0.083 0.000 0.776 9 P CB 0.690 32.415 31.700 0.041 0.000 0.881 10 Q N 1.794 121.661 119.800 0.112 0.000 2.314 10 Q HA 0.079 4.419 4.340 0.000 0.000 0.258 10 Q C -0.055 175.941 176.000 -0.007 0.000 0.954 10 Q CA -0.305 55.539 55.803 0.068 0.000 0.890 10 Q CB 0.486 29.317 28.738 0.155 0.000 1.210 10 Q HN 0.435 nan 8.270 nan 0.000 0.410 11 D N 3.567 123.884 120.400 -0.137 0.000 2.488 11 D HA -0.027 4.613 4.640 0.000 0.000 0.238 11 D C 0.399 176.642 176.300 -0.094 0.000 1.138 11 D CA 0.756 54.628 54.000 -0.214 0.000 0.873 11 D CB 0.664 41.128 40.800 -0.560 0.000 1.183 11 D HN 0.506 nan 8.370 nan 0.000 0.458 12 R N -0.130 120.455 120.500 0.142 0.000 3.029 12 R HA 0.787 5.127 4.340 0.000 0.000 0.239 12 R C -0.629 175.877 176.300 0.342 0.000 1.351 12 R CA -0.712 55.547 56.100 0.265 0.000 1.052 12 R CB 2.054 32.433 30.300 0.131 0.000 1.354 12 R HN 0.375 nan 8.270 nan 0.000 0.499 13 T N -0.468 114.201 114.554 0.190 0.000 2.774 13 T HA 0.246 4.596 4.350 0.000 0.000 0.325 13 T C -1.429 173.298 174.700 0.045 0.000 1.753 13 T CA -0.603 61.546 62.100 0.081 0.000 1.024 13 T CB 1.363 70.218 68.868 -0.022 0.000 1.628 13 T HN 0.433 nan 8.240 nan 0.000 0.497 14 V N 2.579 122.502 119.914 0.015 0.000 2.637 14 V HA 0.668 4.788 4.120 0.000 0.000 0.296 14 V C 0.674 176.770 176.094 0.004 0.000 1.046 14 V CA 0.157 62.462 62.300 0.009 0.000 1.066 14 V CB 0.956 32.779 31.823 0.001 0.000 0.968 14 V HN 1.074 nan 8.190 nan 0.000 0.483 15 T N 3.399 117.958 114.554 0.007 0.000 4.232 15 T HA 0.275 4.625 4.350 0.000 0.000 0.407 15 T C -1.301 173.403 174.700 0.006 0.000 0.981 15 T CA -0.095 62.010 62.100 0.007 0.000 1.020 15 T CB 0.851 69.728 68.868 0.014 0.000 1.238 15 T HN 0.787 nan 8.240 nan 0.000 0.443 16 V N 4.039 123.954 119.914 0.002 0.000 3.177 16 V HA 1.038 5.158 4.120 0.000 0.000 0.319 16 V C 0.191 176.281 176.094 -0.007 0.000 1.125 16 V CA 0.084 62.381 62.300 -0.006 0.000 1.029 16 V CB 1.824 33.642 31.823 -0.008 0.000 1.119 16 V HN 1.288 nan 8.190 nan 0.000 0.452 17 A N 1.516 124.322 122.820 -0.023 0.000 2.346 17 A HA 0.936 5.256 4.320 0.000 0.000 0.313 17 A C -0.218 177.350 177.584 -0.027 0.000 1.140 17 A CA -0.116 51.903 52.037 -0.030 0.000 0.826 17 A CB 1.685 20.638 19.000 -0.077 0.000 1.332 17 A HN 1.136 nan 8.150 nan 0.000 0.457 18 T N -1.280 113.272 114.554 -0.003 0.000 2.908 18 T HA 0.749 5.099 4.350 0.000 0.000 0.290 18 T C -0.351 174.381 174.700 0.054 0.000 1.034 18 T CA -0.215 61.904 62.100 0.031 0.000 1.010 18 T CB 1.053 69.963 68.868 0.070 0.000 1.068 18 T HN 1.951 nan 8.240 nan 0.000 0.481 19 V N -0.508 119.451 119.914 0.076 0.000 3.120 19 V HA 0.797 4.917 4.120 0.000 0.000 0.303 19 V C -0.960 175.232 176.094 0.164 0.000 1.238 19 V CA -1.623 60.773 62.300 0.160 0.000 1.008 19 V CB 1.195 32.992 31.823 -0.044 0.000 1.064 19 V HN 1.110 nan 8.190 nan 0.000 0.434 20 L N 0.858 122.217 121.223 0.226 0.000 2.399 20 L HA 0.961 5.301 4.340 0.000 0.000 0.266 20 L C -2.495 174.424 176.870 0.082 0.000 1.114 20 L CA -1.397 53.518 54.840 0.124 0.000 0.804 20 L CB -0.650 41.474 42.059 0.108 0.000 1.146 20 L HN 0.513 nan 8.230 nan 0.000 0.451 21 P HA 0.354 nan 4.420 nan 0.000 0.293 21 P C -0.595 176.709 177.300 0.007 0.000 1.313 21 P CA -0.400 62.710 63.100 0.016 0.000 0.787 21 P CB 0.919 32.626 31.700 0.011 0.000 0.910 22 T N 1.862 116.398 114.554 -0.030 0.000 2.934 22 T HA 0.026 4.376 4.350 0.000 0.000 0.321 22 T C 0.587 175.293 174.700 0.010 0.000 1.080 22 T CA -0.231 61.854 62.100 -0.024 0.000 1.132 22 T CB 0.079 68.907 68.868 -0.066 0.000 1.039 22 T HN 0.146 nan 8.240 nan 0.000 0.543 23 V N 5.346 125.287 119.914 0.044 0.000 2.681 23 V HA 0.023 4.143 4.120 0.000 0.000 0.306 23 V C -1.283 174.817 176.094 0.010 0.000 1.077 23 V CA -1.295 61.026 62.300 0.035 0.000 1.224 23 V CB -1.001 30.853 31.823 0.052 0.000 0.879 23 V HN 0.794 nan 8.190 nan 0.000 0.494 24 P HA 0.380 nan 4.420 nan 0.000 0.266 24 P C 0.424 177.717 177.300 -0.012 0.000 1.186 24 P CA 1.082 64.178 63.100 -0.007 0.000 0.767 24 P CB 0.595 32.294 31.700 -0.003 0.000 0.820 25 G N 1.992 110.778 108.800 -0.024 0.000 2.288 25 G HA2 0.175 4.135 3.960 0.000 0.000 0.227 25 G HA3 0.175 4.135 3.960 0.000 0.000 0.227 25 G C -2.958 171.910 174.900 -0.053 0.000 1.339 25 G CA -0.608 44.474 45.100 -0.031 0.000 1.057 25 G HN 0.661 nan 8.290 nan 0.000 0.470 26 P HA 0.645 nan 4.420 nan 0.000 0.290 26 P C -0.266 176.938 177.300 -0.161 0.000 1.276 26 P CA -0.329 62.705 63.100 -0.111 0.000 0.808 26 P CB 1.468 33.098 31.700 -0.117 0.000 0.966 27 S N 4.095 119.690 115.700 -0.175 0.000 2.575 27 S HA 0.155 4.625 4.470 0.000 0.000 0.295 27 S C -1.753 172.656 174.600 -0.320 0.000 1.267 27 S CA -0.356 57.716 58.200 -0.214 0.000 1.074 27 S CB -0.707 62.387 63.200 -0.178 0.000 0.829 27 S HN 0.464 nan 8.310 nan 0.000 0.497 28 P HA 0.347 nan 4.420 nan 0.000 0.281 28 P C -0.621 176.520 177.300 -0.265 0.000 1.249 28 P CA -0.752 62.148 63.100 -0.333 0.000 0.810 28 P CB 0.293 31.897 31.700 -0.159 0.000 1.008 29 F N -0.098 119.858 119.950 0.009 0.000 2.607 29 F HA 0.333 4.860 4.527 0.000 0.000 0.374 29 F C 1.596 177.444 175.800 0.081 0.000 1.104 29 F CA 0.437 58.460 58.000 0.039 0.000 1.296 29 F CB -0.278 38.757 39.000 0.058 0.000 1.085 29 F HN 0.194 nan 8.300 nan 0.000 0.584 30 T N 3.791 118.484 114.554 0.231 0.000 2.933 30 T HA 0.732 5.082 4.350 0.000 0.000 0.305 30 T C -0.865 173.925 174.700 0.150 0.000 1.092 30 T CA -0.723 61.501 62.100 0.206 0.000 1.008 30 T CB 0.716 69.669 68.868 0.142 0.000 1.102 30 T HN 0.425 nan 8.240 nan 0.000 0.469 31 I N 1.261 121.895 120.570 0.106 0.000 3.023 31 I HA 0.733 4.903 4.170 0.000 0.000 0.312 31 I C -0.337 175.787 176.117 0.012 0.000 1.056 31 I CA -1.100 60.234 61.300 0.057 0.000 1.033 31 I CB 1.315 39.340 38.000 0.042 0.000 1.233 31 I HN 0.531 nan 8.210 nan 0.000 0.462 32 K N 1.409 121.822 120.400 0.022 0.000 2.324 32 K HA 0.688 5.008 4.320 0.000 0.000 0.253 32 K C -1.254 175.364 176.600 0.030 0.000 0.932 32 K CA -0.763 55.537 56.287 0.022 0.000 0.799 32 K CB 1.999 34.522 32.500 0.038 0.000 1.154 32 K HN 0.591 nan 8.250 nan 0.000 0.425 33 Q N 3.058 122.882 119.800 0.040 0.000 2.263 33 Q HA 0.358 4.698 4.340 0.000 0.000 0.266 33 Q C -2.721 173.364 176.000 0.141 0.000 1.002 33 Q CA -1.825 54.021 55.803 0.072 0.000 0.790 33 Q CB 2.163 30.931 28.738 0.049 0.000 1.272 33 Q HN 0.240 nan 8.270 nan 0.000 0.435 34 P HA 0.603 nan 4.420 nan 0.000 0.283 34 P C -1.192 176.228 177.300 0.201 0.000 1.278 34 P CA -0.424 62.739 63.100 0.105 0.000 0.834 34 P CB 0.875 32.587 31.700 0.019 0.000 1.150 35 F N -3.308 116.608 119.950 -0.057 0.000 2.770 35 F HA 0.614 5.141 4.527 0.000 0.000 0.313 35 F C -1.761 173.971 175.800 -0.113 0.000 1.154 35 F CA -1.069 56.893 58.000 -0.065 0.000 0.923 35 F CB 1.358 40.320 39.000 -0.063 0.000 1.301 35 F HN 0.345 nan 8.300 nan 0.000 0.449 36 Q N 1.670 121.492 119.800 0.037 0.000 2.323 36 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 36 Q C -1.845 174.235 176.000 0.133 0.000 1.048 36 Q CA -0.675 55.093 55.803 -0.057 0.000 0.792 36 Q CB 2.311 31.013 28.738 -0.061 0.000 1.280 36 Q HN 0.952 nan 8.270 nan 0.000 0.441 37 S N 3.046 118.830 115.700 0.139 0.000 2.532 37 S HA 0.327 4.797 4.470 0.000 0.000 0.299 37 S C -1.069 173.559 174.600 0.048 0.000 1.105 37 S CA -0.603 57.666 58.200 0.115 0.000 1.018 37 S CB 1.384 64.673 63.200 0.149 0.000 1.021 37 S HN 0.727 nan 8.310 nan 0.000 0.483 38 E N 3.097 123.302 120.200 0.008 0.000 2.328 38 E HA 0.151 4.501 4.350 0.000 0.000 0.265 38 E C 0.288 176.851 176.600 -0.062 0.000 1.057 38 E CA -0.146 56.238 56.400 -0.028 0.000 0.916 38 E CB 0.903 30.550 29.700 -0.088 0.000 0.993 38 E HN 0.525 nan 8.360 nan 0.000 0.446 39 V N 4.715 124.614 119.914 -0.026 0.000 3.212 39 V HA 0.131 4.251 4.120 0.000 0.000 0.244 39 V C -0.365 175.699 176.094 -0.050 0.000 1.151 39 V CA 0.153 62.435 62.300 -0.030 0.000 1.119 39 V CB 0.542 32.375 31.823 0.016 0.000 0.838 39 V HN 0.418 nan 8.190 nan 0.000 0.470 40 L N -1.041 120.177 121.223 -0.008 0.000 2.666 40 L HA 0.407 4.747 4.340 0.000 0.000 0.259 40 L C -1.429 175.576 176.870 0.225 0.000 0.919 40 L CA -0.382 54.473 54.840 0.024 0.000 0.927 40 L CB 1.639 43.721 42.059 0.038 0.000 1.423 40 L HN 0.053 nan 8.230 nan 0.000 0.426 41 F N 4.419 124.370 119.950 0.001 0.000 2.509 41 F HA 0.553 5.080 4.527 0.000 0.000 0.344 41 F C 1.063 176.861 175.800 -0.003 0.000 1.197 41 F CA -0.653 57.346 58.000 -0.002 0.000 1.294 41 F CB 0.868 39.863 39.000 -0.009 0.000 1.643 41 F HN 0.696 nan 8.300 nan 0.000 0.596 42 A N 0.562 123.487 122.820 0.176 0.000 2.272 42 A HA 0.735 5.055 4.320 0.000 0.000 0.275 42 A C 1.106 178.721 177.584 0.050 0.000 1.096 42 A CA 0.594 52.687 52.037 0.093 0.000 0.822 42 A CB 0.615 19.661 19.000 0.077 0.000 1.088 42 A HN 0.852 nan 8.150 nan 0.000 0.495 43 G N -1.608 107.208 108.800 0.027 0.000 2.617 43 G HA2 -0.208 3.752 3.960 0.000 0.000 0.197 43 G HA3 -0.208 3.752 3.960 0.000 0.000 0.197 43 G C 0.962 175.835 174.900 -0.046 0.000 1.017 43 G CA 1.033 46.132 45.100 -0.002 0.000 0.713 43 G HN 1.400 nan 8.290 nan 0.000 0.481 44 T N -0.009 114.517 114.554 -0.047 0.000 2.978 44 T HA 0.360 4.710 4.350 0.000 0.000 0.262 44 T C 0.852 175.523 174.700 -0.049 0.000 1.063 44 T CA 1.538 63.593 62.100 -0.074 0.000 1.140 44 T CB 0.008 68.841 68.868 -0.058 0.000 0.886 44 T HN 0.837 nan 8.240 nan 0.000 0.470 45 K N 0.988 121.376 120.400 -0.020 0.000 2.522 45 K HA 0.567 4.887 4.320 0.000 0.000 0.275 45 K C -2.157 174.443 176.600 0.000 0.000 1.006 45 K CA -1.174 55.106 56.287 -0.011 0.000 0.890 45 K CB 1.052 33.547 32.500 -0.008 0.000 1.475 45 K HN -0.148 nan 8.250 nan 0.000 0.441 46 D N 0.152 120.553 120.400 0.002 0.000 2.339 46 D HA 0.564 5.204 4.640 0.000 0.000 0.245 46 D C -0.512 175.791 176.300 0.004 0.000 1.115 46 D CA -0.093 53.910 54.000 0.005 0.000 0.917 46 D CB 1.212 42.015 40.800 0.004 0.000 1.192 46 D HN 0.765 nan 8.370 nan 0.000 0.428 47 A N 0.601 123.424 122.820 0.005 0.000 2.586 47 A HA 0.553 4.873 4.320 0.000 0.000 0.291 47 A C -1.145 176.438 177.584 -0.002 0.000 1.062 47 A CA -0.846 51.192 52.037 0.002 0.000 0.666 47 A CB 1.164 20.167 19.000 0.005 0.000 1.281 47 A HN 0.492 nan 8.150 nan 0.000 0.421 48 E N -0.809 119.387 120.200 -0.006 0.000 2.370 48 E HA 0.807 5.157 4.350 0.000 0.000 0.259 48 E C -0.648 175.943 176.600 -0.015 0.000 0.947 48 E CA -0.847 55.546 56.400 -0.012 0.000 0.809 48 E CB 2.372 32.065 29.700 -0.012 0.000 1.300 48 E HN 1.489 nan 8.360 nan 0.000 0.419 49 A N 0.665 123.473 122.820 -0.021 0.000 2.534 49 A HA 0.380 4.700 4.320 0.000 0.000 0.300 49 A C -1.292 176.276 177.584 -0.026 0.000 1.054 49 A CA -0.499 51.524 52.037 -0.024 0.000 0.858 49 A CB 1.522 20.505 19.000 -0.029 0.000 1.333 49 A HN 0.246 nan 8.150 nan 0.000 0.391 50 S N 1.946 117.637 115.700 -0.016 0.000 2.406 50 S HA 0.527 4.997 4.470 0.000 0.000 0.224 50 S C -1.012 173.591 174.600 0.004 0.000 1.426 50 S CA -0.300 57.896 58.200 -0.006 0.000 1.179 50 S CB -0.370 62.831 63.200 0.001 0.000 1.042 50 S HN 0.528 nan 8.310 nan 0.000 0.479 51 L N 3.875 125.103 121.223 0.008 0.000 2.265 51 L HA 0.404 4.744 4.340 0.000 0.000 0.289 51 L C 0.526 177.435 176.870 0.064 0.000 1.033 51 L CA 0.002 54.858 54.840 0.027 0.000 0.814 51 L CB 1.009 43.081 42.059 0.023 0.000 1.203 51 L HN 0.394 nan 8.230 nan 0.000 0.423 52 T N 4.339 118.924 114.554 0.052 0.000 2.863 52 T HA 0.188 4.538 4.350 0.000 0.000 0.299 52 T C 2.024 176.763 174.700 0.064 0.000 0.973 52 T CA -0.495 61.644 62.100 0.065 0.000 0.994 52 T CB 0.291 69.184 68.868 0.043 0.000 0.961 52 T HN 0.262 nan 8.240 nan 0.000 0.552 53 I N 2.470 123.104 120.570 0.107 0.000 2.147 53 I HA -0.326 3.844 4.170 0.000 0.000 0.245 53 I C 2.802 178.930 176.117 0.019 0.000 1.059 53 I CA 1.772 63.128 61.300 0.093 0.000 1.320 53 I CB -1.824 36.257 38.000 0.135 0.000 1.021 53 I HN 0.678 nan 8.210 nan 0.000 0.415 54 A N 1.497 124.329 122.820 0.021 0.000 2.023 54 A HA -0.231 4.089 4.320 0.000 0.000 0.223 54 A C 1.224 178.786 177.584 -0.037 0.000 1.180 54 A CA 2.286 54.318 52.037 -0.007 0.000 0.659 54 A CB -1.000 18.011 19.000 0.019 0.000 0.817 54 A HN 0.783 nan 8.150 nan 0.000 0.466 55 N N -0.297 118.385 118.700 -0.030 0.000 2.696 55 N HA 0.351 5.091 4.740 0.000 0.000 0.308 55 N C -0.387 175.090 175.510 -0.055 0.000 1.915 55 N CA -0.147 52.873 53.050 -0.049 0.000 0.906 55 N CB 0.278 38.743 38.487 -0.037 0.000 1.284 55 N HN 0.687 nan 8.380 nan 0.000 0.488 56 I N -2.025 118.501 120.570 -0.074 0.000 2.577 56 I HA 0.325 4.495 4.170 0.000 0.000 0.305 56 I C 0.972 177.027 176.117 -0.102 0.000 0.986 56 I CA -0.725 60.534 61.300 -0.069 0.000 1.189 56 I CB 1.292 39.265 38.000 -0.044 0.000 1.355 56 I HN -0.134 nan 8.210 nan 0.000 0.476 57 D N 3.414 123.765 120.400 -0.082 0.000 2.495 57 D HA -0.307 4.333 4.640 0.000 0.000 0.201 57 D C 1.636 177.865 176.300 -0.118 0.000 1.041 57 D CA 2.267 56.216 54.000 -0.085 0.000 0.890 57 D CB -0.875 39.887 40.800 -0.063 0.000 1.089 57 D HN 0.687 nan 8.370 nan 0.000 0.471 58 S N 0.256 115.880 115.700 -0.126 0.000 2.381 58 S HA -0.162 4.308 4.470 0.000 0.000 0.230 58 S C 2.353 176.749 174.600 -0.340 0.000 1.052 58 S CA 1.623 59.711 58.200 -0.186 0.000 1.068 58 S CB -0.565 62.557 63.200 -0.130 0.000 0.918 58 S HN 0.275 nan 8.310 nan 0.000 0.448 59 V N 1.859 121.496 119.914 -0.462 0.000 2.229 59 V HA -0.181 3.939 4.120 0.000 0.000 0.243 59 V C 2.728 178.679 176.094 -0.238 0.000 1.042 59 V CA 1.984 64.016 62.300 -0.446 0.000 1.000 59 V CB -1.234 30.346 31.823 -0.405 0.000 0.637 59 V HN 0.725 nan 8.190 nan 0.000 0.446 60 S N -0.293 115.301 115.700 -0.176 0.000 2.378 60 S HA -0.352 4.118 4.470 0.000 0.000 0.229 60 S C 1.962 176.481 174.600 -0.135 0.000 1.052 60 S CA 2.666 60.789 58.200 -0.129 0.000 1.084 60 S CB -1.166 61.970 63.200 -0.107 0.000 0.950 60 S HN 0.582 nan 8.310 nan 0.000 0.440 61 T N 2.842 117.316 114.554 -0.133 0.000 2.580 61 T HA -0.076 4.274 4.350 0.000 0.000 0.265 61 T C 1.742 176.386 174.700 -0.094 0.000 1.063 61 T CA 1.685 63.714 62.100 -0.117 0.000 1.170 61 T CB -0.717 68.101 68.868 -0.084 0.000 0.863 61 T HN 0.217 nan 8.240 nan 0.000 0.418 62 L N 1.183 122.360 121.223 -0.077 0.000 1.978 62 L HA -0.156 4.184 4.340 0.000 0.000 0.218 62 L C 3.079 179.992 176.870 0.072 0.000 1.075 62 L CA 2.574 57.411 54.840 -0.005 0.000 0.767 62 L CB -1.789 40.223 42.059 -0.078 0.000 0.890 62 L HN 0.552 nan 8.230 nan 0.000 0.434 63 T N -4.753 109.800 114.554 -0.002 0.000 2.929 63 T HA -0.200 4.150 4.350 0.000 0.000 0.271 63 T C 1.843 176.609 174.700 0.111 0.000 1.085 63 T CA 1.575 63.722 62.100 0.078 0.000 1.125 63 T CB -0.638 68.222 68.868 -0.013 0.000 0.874 63 T HN 0.287 nan 8.240 nan 0.000 0.494 64 T N 1.116 115.615 114.554 -0.092 0.000 2.774 64 T HA -0.173 4.177 4.350 0.000 0.000 0.264 64 T C 0.764 175.202 174.700 -0.436 0.000 1.037 64 T CA 1.859 63.757 62.100 -0.338 0.000 1.152 64 T CB -0.628 67.881 68.868 -0.598 0.000 0.842 64 T HN 0.683 nan 8.240 nan 0.000 0.483 65 F N -1.276 118.700 119.950 0.044 0.000 2.653 65 F HA 0.327 4.854 4.527 0.000 0.000 0.304 65 F C -0.124 175.368 175.800 -0.514 0.000 1.092 65 F CA -0.898 56.952 58.000 -0.249 0.000 1.279 65 F CB 0.489 39.240 39.000 -0.416 0.000 1.044 65 F HN 0.091 nan 8.300 nan 0.000 0.564 66 Y N -0.641 119.719 120.300 0.100 0.000 2.570 66 Y HA 0.454 5.004 4.550 0.000 0.000 0.345 66 Y C 0.948 176.820 175.900 -0.048 0.000 1.014 66 Y CA -1.942 56.186 58.100 0.047 0.000 1.063 66 Y CB 0.970 39.461 38.460 0.052 0.000 1.272 66 Y HN -0.198 nan 8.280 nan 0.000 0.477 67 R N -0.436 120.068 120.500 0.007 0.000 2.290 67 R HA 0.208 4.548 4.340 0.000 0.000 0.197 67 R C -0.750 175.345 176.300 -0.343 0.000 0.913 67 R CA 0.203 56.179 56.100 -0.207 0.000 1.040 67 R CB 0.106 30.200 30.300 -0.343 0.000 0.992 67 R HN 0.686 nan 8.270 nan 0.000 0.500 68 H N -0.070 118.967 119.070 -0.055 0.000 2.667 68 H HA 0.628 5.184 4.556 0.000 0.000 0.353 68 H C -1.188 174.003 175.328 -0.229 0.000 1.072 68 H CA -0.817 55.099 56.048 -0.220 0.000 1.214 68 H CB 2.258 31.648 29.762 -0.621 0.000 1.600 68 H HN 0.153 nan 8.280 nan 0.000 0.527 69 A N 2.551 125.369 122.820 -0.004 0.000 2.466 69 A HA 0.525 4.845 4.320 0.000 0.000 0.284 69 A C -0.984 176.591 177.584 -0.014 0.000 1.049 69 A CA -0.561 51.452 52.037 -0.041 0.000 0.760 69 A CB 1.638 20.613 19.000 -0.042 0.000 1.274 69 A HN 0.507 nan 8.150 nan 0.000 0.412 70 S N 1.319 117.009 115.700 -0.017 0.000 2.537 70 S HA 0.708 5.178 4.470 0.000 0.000 0.301 70 S C -0.789 173.810 174.600 -0.001 0.000 1.092 70 S CA -0.498 57.696 58.200 -0.011 0.000 1.048 70 S CB 0.790 63.986 63.200 -0.006 0.000 1.053 70 S HN 0.672 nan 8.310 nan 0.000 0.501 71 L N 3.799 125.020 121.223 -0.004 0.000 2.290 71 L HA 0.448 4.788 4.340 0.000 0.000 0.284 71 L C 1.190 178.069 176.870 0.015 0.000 1.078 71 L CA 0.524 55.376 54.840 0.020 0.000 0.815 71 L CB 0.972 43.035 42.059 0.006 0.000 1.162 71 L HN 0.805 nan 8.230 nan 0.000 0.435 72 E N 1.377 121.600 120.200 0.038 0.000 2.415 72 E HA 0.110 4.460 4.350 0.000 0.000 0.197 72 E C -0.205 176.418 176.600 0.039 0.000 1.007 72 E CA 0.285 56.703 56.400 0.031 0.000 0.890 72 E CB 0.638 30.361 29.700 0.038 0.000 0.891 72 E HN 0.630 nan 8.360 nan 0.000 0.496 73 S N -0.026 115.711 115.700 0.062 0.000 2.556 73 S HA 0.529 4.999 4.470 0.000 0.000 0.280 73 S C -1.167 173.506 174.600 0.121 0.000 1.141 73 S CA -0.996 57.269 58.200 0.108 0.000 0.883 73 S CB 1.820 65.129 63.200 0.183 0.000 1.103 73 S HN 0.067 nan 8.310 nan 0.000 0.453 74 L N 2.639 123.949 121.223 0.145 0.000 2.506 74 L HA 0.878 5.218 4.340 0.000 0.000 0.257 74 L C -2.263 174.745 176.870 0.231 0.000 0.964 74 L CA -0.346 54.519 54.840 0.042 0.000 0.836 74 L CB 2.182 44.152 42.059 -0.149 0.000 1.384 74 L HN 1.196 nan 8.230 nan 0.000 0.410 75 W N 3.509 124.815 121.300 0.010 0.000 3.057 75 W HA 0.581 5.241 4.660 0.000 0.000 0.328 75 W C -2.473 174.255 176.519 0.348 0.000 1.232 75 W CA -0.995 56.472 57.345 0.203 0.000 1.187 75 W CB 0.627 30.142 29.460 0.092 0.000 1.417 75 W HN 0.358 nan 8.180 nan 0.000 0.569 76 V N 2.439 122.748 119.914 0.659 0.000 2.555 76 V HA 0.846 4.966 4.120 0.000 0.000 0.302 76 V C -0.830 175.472 176.094 0.347 0.000 1.038 76 V CA -0.237 62.272 62.300 0.349 0.000 0.887 76 V CB 1.848 33.788 31.823 0.195 0.000 0.991 76 V HN 0.725 nan 8.190 nan 0.000 0.434 77 T N 7.585 122.280 114.554 0.236 0.000 2.856 77 T HA 0.613 4.963 4.350 0.000 0.000 0.283 77 T C -0.393 174.291 174.700 -0.026 0.000 1.008 77 T CA -0.248 61.909 62.100 0.094 0.000 0.997 77 T CB 1.497 70.390 68.868 0.043 0.000 0.992 77 T HN 0.557 nan 8.240 nan 0.000 0.454 78 I N 3.385 123.852 120.570 -0.172 0.000 2.371 78 I HA 0.249 4.419 4.170 0.000 0.000 0.282 78 I C -0.600 175.416 176.117 -0.168 0.000 1.031 78 I CA -0.826 60.426 61.300 -0.079 0.000 1.180 78 I CB 0.464 38.414 38.000 -0.084 0.000 1.336 78 I HN 0.644 nan 8.210 nan 0.000 0.467 79 H N 6.356 125.442 119.070 0.027 0.000 2.652 79 H HA 0.333 4.889 4.556 0.000 0.000 0.298 79 H C -2.454 172.879 175.328 0.007 0.000 1.076 79 H CA -2.385 53.674 56.048 0.018 0.000 1.360 79 H CB 0.210 29.989 29.762 0.029 0.000 1.421 79 H HN 0.299 nan 8.280 nan 0.000 0.464 80 P HA 0.105 nan 4.420 nan 0.000 0.279 80 P C 0.401 177.731 177.300 0.050 0.000 1.239 80 P CA -0.462 62.669 63.100 0.050 0.000 0.789 80 P CB 1.333 33.045 31.700 0.021 0.000 0.933 81 T N 1.003 115.576 114.554 0.032 0.000 2.891 81 T HA 0.271 4.621 4.350 0.000 0.000 0.294 81 T C 1.325 176.036 174.700 0.019 0.000 1.065 81 T CA -0.605 61.500 62.100 0.008 0.000 0.936 81 T CB -0.031 68.823 68.868 -0.023 0.000 1.415 81 T HN 0.394 nan 8.240 nan 0.000 0.572 82 L N 0.024 121.253 121.223 0.011 0.000 2.599 82 L HA 0.321 4.661 4.340 0.000 0.000 0.230 82 L C 1.769 178.671 176.870 0.054 0.000 1.141 82 L CA 0.615 55.469 54.840 0.024 0.000 0.877 82 L CB -0.157 41.909 42.059 0.012 0.000 1.009 82 L HN 0.331 nan 8.230 nan 0.000 0.447 83 Q N 0.618 120.461 119.800 0.072 0.000 2.384 83 Q HA 0.267 4.607 4.340 0.000 0.000 0.207 83 Q C 2.256 178.379 176.000 0.205 0.000 0.904 83 Q CA 0.830 56.730 55.803 0.161 0.000 0.933 83 Q CB 0.642 29.449 28.738 0.115 0.000 1.077 83 Q HN 0.654 nan 8.270 nan 0.000 0.522 84 A N 2.741 125.630 122.820 0.114 0.000 1.883 84 A HA -0.128 4.192 4.320 0.000 0.000 0.217 84 A C -0.347 177.285 177.584 0.081 0.000 1.186 84 A CA 1.387 53.484 52.037 0.101 0.000 0.624 84 A CB -1.432 17.603 19.000 0.059 0.000 0.822 84 A HN 0.249 nan 8.150 nan 0.000 0.444 85 P HA -0.147 nan 4.420 nan 0.000 0.215 85 P C 1.468 178.741 177.300 -0.044 0.000 1.153 85 P CA 2.060 65.163 63.100 0.005 0.000 0.853 85 P CB -0.186 31.513 31.700 -0.002 0.000 0.788 86 A N -1.547 121.236 122.820 -0.062 0.000 2.067 86 A HA 0.052 4.372 4.320 0.000 0.000 0.217 86 A C 0.698 177.907 177.584 -0.625 0.000 1.156 86 A CA 0.671 52.516 52.037 -0.320 0.000 0.683 86 A CB -0.809 17.999 19.000 -0.319 0.000 0.808 86 A HN 0.162 nan 8.150 nan 0.000 0.455 87 F N -0.207 119.745 119.950 0.003 0.000 2.824 87 F HA 0.364 4.891 4.527 0.000 0.000 0.375 87 F C -2.718 173.088 175.800 0.010 0.000 1.190 87 F CA -2.537 55.466 58.000 0.006 0.000 1.180 87 F CB 1.349 40.352 39.000 0.005 0.000 1.477 87 F HN -0.101 nan 8.300 nan 0.000 0.542 88 P HA 0.163 nan 4.420 nan 0.000 0.269 88 P C -0.432 176.936 177.300 0.114 0.000 1.211 88 P CA 0.223 63.380 63.100 0.095 0.000 0.781 88 P CB 0.724 32.458 31.700 0.056 0.000 0.877 89 T N 0.431 115.040 114.554 0.092 0.000 2.993 89 T HA 0.341 4.691 4.350 0.000 0.000 0.312 89 T C -0.855 173.893 174.700 0.080 0.000 1.115 89 T CA -0.597 61.553 62.100 0.084 0.000 1.027 89 T CB 1.018 69.934 68.868 0.080 0.000 1.116 89 T HN 0.144 nan 8.240 nan 0.000 0.464 90 T N 2.536 117.129 114.554 0.066 0.000 2.743 90 T HA 0.544 4.894 4.350 0.000 0.000 0.293 90 T C -0.096 174.646 174.700 0.070 0.000 0.945 90 T CA -0.538 61.600 62.100 0.064 0.000 1.030 90 T CB 0.594 69.482 68.868 0.032 0.000 0.912 90 T HN 0.386 nan 8.240 nan 0.000 0.483 91 V N 2.815 122.798 119.914 0.115 0.000 2.487 91 V HA 0.742 4.862 4.120 0.000 0.000 0.298 91 V C 0.632 176.784 176.094 0.097 0.000 1.028 91 V CA -0.869 61.509 62.300 0.130 0.000 0.860 91 V CB 1.881 33.821 31.823 0.195 0.000 0.991 91 V HN 1.031 nan 8.190 nan 0.000 0.427 92 G N 2.475 111.282 108.800 0.011 0.000 2.417 92 G HA2 0.694 4.654 3.960 0.000 0.000 0.334 92 G HA3 0.694 4.654 3.960 0.000 0.000 0.334 92 G C -1.428 173.441 174.900 -0.052 0.000 1.150 92 G CA -0.687 44.362 45.100 -0.086 0.000 0.923 92 G HN 0.626 nan 8.290 nan 0.000 0.485 93 V N -0.117 119.730 119.914 -0.111 0.000 2.852 93 V HA 0.569 4.689 4.120 0.000 0.000 0.300 93 V C -1.222 174.778 176.094 -0.156 0.000 1.205 93 V CA -0.631 61.606 62.300 -0.106 0.000 0.940 93 V CB 1.835 33.673 31.823 0.025 0.000 1.047 93 V HN 1.047 nan 8.190 nan 0.000 0.429 94 C N 5.424 124.588 119.300 -0.226 0.000 2.811 94 C HA 0.613 5.073 4.460 0.000 0.000 0.352 94 C C -1.475 173.403 174.990 -0.186 0.000 1.098 94 C CA -0.872 58.049 59.018 -0.162 0.000 1.295 94 C CB 1.149 28.851 27.740 -0.064 0.000 1.758 94 C HN 0.967 nan 8.230 nan 0.000 0.488 95 W N 4.398 125.728 121.300 0.050 0.000 2.338 95 W HA 0.678 5.338 4.660 0.000 0.000 0.307 95 W C -0.073 176.477 176.519 0.052 0.000 1.167 95 W CA -0.424 56.955 57.345 0.056 0.000 1.208 95 W CB 1.553 31.052 29.460 0.065 0.000 1.228 95 W HN 0.503 nan 8.180 nan 0.000 0.499 96 V N 5.400 125.525 119.914 0.352 0.000 3.048 96 V HA 0.384 4.504 4.120 0.000 0.000 0.303 96 V C -2.330 173.872 176.094 0.179 0.000 1.214 96 V CA -2.504 59.922 62.300 0.211 0.000 0.984 96 V CB 2.903 34.809 31.823 0.138 0.000 1.054 96 V HN 0.231 nan 8.190 nan 0.000 0.430 97 P HA 0.233 nan 4.420 nan 0.000 0.271 97 P C 0.569 177.923 177.300 0.091 0.000 1.220 97 P CA 0.325 63.484 63.100 0.098 0.000 0.768 97 P CB 1.042 32.786 31.700 0.073 0.000 0.848 98 A N 4.248 127.122 122.820 0.090 0.000 1.957 98 A HA -0.282 4.038 4.320 0.000 0.000 0.224 98 A C 1.716 179.338 177.584 0.063 0.000 1.287 98 A CA 2.252 54.336 52.037 0.078 0.000 0.682 98 A CB -1.367 17.677 19.000 0.073 0.000 0.833 98 A HN 0.667 nan 8.150 nan 0.000 0.482 99 Q N 0.536 120.372 119.800 0.060 0.000 2.291 99 Q HA 0.147 4.487 4.340 0.000 0.000 0.211 99 Q C 0.121 176.149 176.000 0.046 0.000 0.925 99 Q CA 0.827 56.660 55.803 0.049 0.000 0.949 99 Q CB -0.846 27.921 28.738 0.048 0.000 1.015 99 Q HN 0.469 nan 8.270 nan 0.000 0.477 100 S N 2.629 118.360 115.700 0.052 0.000 2.438 100 S HA 0.338 4.808 4.470 0.000 0.000 0.293 100 S C -1.695 172.930 174.600 0.041 0.000 1.141 100 S CA -1.451 56.779 58.200 0.049 0.000 1.080 100 S CB 1.084 64.320 63.200 0.061 0.000 0.978 100 S HN 0.195 nan 8.310 nan 0.000 0.479 101 P HA -0.029 nan 4.420 nan 0.000 0.240 101 P C 0.054 177.367 177.300 0.022 0.000 1.186 101 P CA 0.193 63.308 63.100 0.025 0.000 0.755 101 P CB -0.313 31.400 31.700 0.021 0.000 0.870 102 V N 0.168 120.098 119.914 0.027 0.000 2.811 102 V HA 0.192 4.312 4.120 0.000 0.000 0.302 102 V C 1.041 177.143 176.094 0.013 0.000 1.063 102 V CA 0.216 62.529 62.300 0.021 0.000 1.088 102 V CB 0.917 32.756 31.823 0.026 0.000 0.982 102 V HN 0.131 nan 8.190 nan 0.000 0.485 103 T N 4.025 118.583 114.554 0.006 0.000 2.885 103 T HA 0.432 4.782 4.350 0.000 0.000 0.285 103 T C -1.844 172.851 174.700 -0.008 0.000 1.019 103 T CA -2.028 60.072 62.100 -0.000 0.000 1.010 103 T CB 1.909 70.776 68.868 -0.000 0.000 1.022 103 T HN 0.451 nan 8.240 nan 0.000 0.466 104 P HA -0.167 nan 4.420 nan 0.000 0.219 104 P C 1.409 178.695 177.300 -0.024 0.000 1.153 104 P CA 1.771 64.856 63.100 -0.025 0.000 0.865 104 P CB -0.184 31.501 31.700 -0.025 0.000 0.788 105 T N -2.430 112.114 114.554 -0.017 0.000 2.929 105 T HA -0.155 4.195 4.350 0.000 0.000 0.271 105 T C 1.416 176.107 174.700 -0.016 0.000 1.085 105 T CA 1.011 63.101 62.100 -0.016 0.000 1.125 105 T CB -0.736 68.126 68.868 -0.010 0.000 0.874 105 T HN 0.375 nan 8.240 nan 0.000 0.494 106 Q N 0.079 119.871 119.800 -0.013 0.000 2.320 106 Q HA 0.365 4.705 4.340 0.000 0.000 0.201 106 Q C 1.738 177.730 176.000 -0.013 0.000 0.910 106 Q CA -0.189 55.609 55.803 -0.009 0.000 0.946 106 Q CB -0.339 28.399 28.738 0.001 0.000 1.062 106 Q HN 0.507 nan 8.270 nan 0.000 0.503 107 I N 1.251 121.804 120.570 -0.028 0.000 2.145 107 I HA -0.327 3.843 4.170 0.000 0.000 0.244 107 I C 2.144 178.234 176.117 -0.045 0.000 1.075 107 I CA 1.865 63.139 61.300 -0.043 0.000 1.332 107 I CB -0.560 37.397 38.000 -0.072 0.000 1.033 107 I HN 0.324 nan 8.210 nan 0.000 0.410 108 T N -2.035 112.491 114.554 -0.046 0.000 3.163 108 T HA -0.075 4.275 4.350 0.000 0.000 0.260 108 T C 1.471 176.161 174.700 -0.018 0.000 1.156 108 T CA 0.700 62.774 62.100 -0.044 0.000 1.072 108 T CB -0.172 68.668 68.868 -0.046 0.000 0.937 108 T HN 0.309 nan 8.240 nan 0.000 0.528 109 K N 0.529 120.927 120.400 -0.003 0.000 2.358 109 K HA 0.201 4.521 4.320 0.000 0.000 0.200 109 K C -0.020 176.601 176.600 0.036 0.000 1.030 109 K CA 0.051 56.346 56.287 0.014 0.000 1.097 109 K CB 0.889 33.396 32.500 0.011 0.000 0.862 109 K HN 0.233 nan 8.250 nan 0.000 0.534 110 T N 0.334 114.910 114.554 0.036 0.000 2.867 110 T HA 0.082 4.432 4.350 0.000 0.000 0.282 110 T C 0.211 174.975 174.700 0.106 0.000 1.000 110 T CA -0.572 61.571 62.100 0.071 0.000 1.042 110 T CB 1.066 69.966 68.868 0.053 0.000 0.973 110 T HN 0.023 nan 8.240 nan 0.000 0.465 111 Y N 3.660 123.968 120.300 0.013 0.000 1.956 111 Y HA -0.228 4.322 4.550 0.000 0.000 0.258 111 Y C 2.464 178.377 175.900 0.022 0.000 1.152 111 Y CA 2.513 60.623 58.100 0.017 0.000 1.093 111 Y CB -1.021 37.453 38.460 0.025 0.000 0.945 111 Y HN 0.775 nan 8.280 nan 0.000 0.488 112 G N -0.414 108.322 108.800 -0.107 0.000 2.462 112 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 112 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 112 G C 1.042 175.855 174.900 -0.144 0.000 1.121 112 G CA 0.541 45.522 45.100 -0.199 0.000 0.758 112 G HN 0.814 nan 8.290 nan 0.000 0.559 113 G N -0.530 108.218 108.800 -0.086 0.000 2.572 113 G HA2 0.175 4.135 3.960 0.000 0.000 0.254 113 G HA3 0.175 4.135 3.960 0.000 0.000 0.254 113 G C -0.229 174.577 174.900 -0.157 0.000 0.688 113 G CA 0.383 45.424 45.100 -0.099 0.000 1.025 113 G HN 0.597 nan 8.290 nan 0.000 0.313 114 Q N 0.182 119.853 119.800 -0.214 0.000 2.353 114 Q HA 0.572 4.912 4.340 0.000 0.000 0.275 114 Q C -0.944 174.677 176.000 -0.632 0.000 1.029 114 Q CA -0.954 54.623 55.803 -0.376 0.000 0.848 114 Q CB 2.064 30.617 28.738 -0.308 0.000 1.390 114 Q HN 1.014 nan 8.270 nan 0.000 0.401 115 I N -0.544 119.542 120.570 -0.806 0.000 2.692 115 I HA 0.735 4.905 4.170 0.000 0.000 0.293 115 I C -1.782 173.851 176.117 -0.806 0.000 1.200 115 I CA -0.460 60.358 61.300 -0.804 0.000 1.036 115 I CB 1.494 39.300 38.000 -0.324 0.000 1.258 115 I HN 0.406 nan 8.210 nan 0.000 0.421 116 F N 4.014 123.956 119.950 -0.015 0.000 2.620 116 F HA 0.717 5.244 4.527 0.000 0.000 0.320 116 F C -0.194 175.604 175.800 -0.002 0.000 1.069 116 F CA -1.436 56.559 58.000 -0.009 0.000 0.953 116 F CB 1.140 40.134 39.000 -0.009 0.000 1.322 116 F HN 0.781 nan 8.300 nan 0.000 0.479 117 C N 2.872 122.302 119.300 0.217 0.000 2.273 117 C HA 0.813 5.273 4.460 0.000 0.000 0.328 117 C C -0.423 174.634 174.990 0.112 0.000 1.275 117 C CA -0.507 58.587 59.018 0.126 0.000 1.704 117 C CB -1.369 26.419 27.740 0.080 0.000 2.326 117 C HN 0.635 nan 8.230 nan 0.000 0.517 118 I N 6.618 127.244 120.570 0.094 0.000 2.355 118 I HA 0.762 4.932 4.170 0.000 0.000 0.288 118 I C 0.713 176.862 176.117 0.055 0.000 0.999 118 I CA 1.433 62.767 61.300 0.058 0.000 1.163 118 I CB 1.202 39.233 38.000 0.051 0.000 1.316 118 I HN 1.169 nan 8.210 nan 0.000 0.454 119 G N 3.615 112.438 108.800 0.038 0.000 2.343 119 G HA2 0.492 4.452 3.960 0.000 0.000 0.562 119 G HA3 0.492 4.452 3.960 0.000 0.000 0.562 119 G C -0.291 174.623 174.900 0.023 0.000 1.269 119 G CA -0.151 44.973 45.100 0.039 0.000 1.011 119 G HN 1.366 nan 8.290 nan 0.000 0.498 120 G N -1.649 107.156 108.800 0.009 0.000 2.981 120 G HA2 0.409 4.369 3.960 0.000 0.000 0.686 120 G HA3 0.409 4.369 3.960 0.000 0.000 0.686 120 G C 1.193 176.084 174.900 -0.015 0.000 1.068 120 G CA 0.828 45.920 45.100 -0.014 0.000 0.806 120 G HN 2.485 nan 8.290 nan 0.000 0.568 121 A N 2.309 125.112 122.820 -0.028 0.000 2.139 121 A HA -0.018 4.302 4.320 0.000 0.000 0.221 121 A C 2.377 179.952 177.584 -0.015 0.000 1.159 121 A CA 2.232 54.255 52.037 -0.023 0.000 0.662 121 A CB -0.228 18.753 19.000 -0.030 0.000 0.796 121 A HN 0.957 nan 8.150 nan 0.000 0.463 122 I N -0.525 120.038 120.570 -0.013 0.000 2.500 122 I HA -0.058 4.112 4.170 0.000 0.000 0.252 122 I C 1.469 177.583 176.117 -0.004 0.000 1.142 122 I CA 0.821 62.116 61.300 -0.008 0.000 1.451 122 I CB -1.334 36.662 38.000 -0.006 0.000 1.093 122 I HN 0.719 nan 8.210 nan 0.000 0.430 123 Q N 0.917 120.716 119.800 -0.001 0.000 2.204 123 Q HA 0.332 4.672 4.340 0.000 0.000 0.254 123 Q C -0.484 175.513 176.000 -0.005 0.000 0.981 123 Q CA -0.575 55.228 55.803 0.001 0.000 0.897 123 Q CB 0.870 29.613 28.738 0.009 0.000 1.273 123 Q HN 0.172 nan 8.270 nan 0.000 0.464 124 T N 1.541 116.089 114.554 -0.009 0.000 2.832 124 T HA 0.291 4.641 4.350 0.000 0.000 0.296 124 T C 0.641 175.329 174.700 -0.021 0.000 0.968 124 T CA -0.650 61.441 62.100 -0.015 0.000 1.107 124 T CB 0.346 69.202 68.868 -0.020 0.000 0.916 124 T HN 0.585 nan 8.240 nan 0.000 0.517 125 L N 1.602 122.815 121.223 -0.017 0.000 2.688 125 L HA 0.152 4.492 4.340 0.000 0.000 0.234 125 L C 0.826 177.678 176.870 -0.029 0.000 1.192 125 L CA -0.327 54.502 54.840 -0.018 0.000 0.984 125 L CB -0.548 41.509 42.059 -0.004 0.000 1.232 125 L HN 0.615 nan 8.230 nan 0.000 0.465 126 S N 1.315 116.990 115.700 -0.041 0.000 2.552 126 S HA 0.127 4.597 4.470 0.000 0.000 0.289 126 S C -2.099 172.452 174.600 -0.082 0.000 1.304 126 S CA -0.811 57.358 58.200 -0.052 0.000 1.063 126 S CB 0.209 63.375 63.200 -0.057 0.000 0.848 126 S HN 0.057 nan 8.310 nan 0.000 0.499 127 P HA 0.185 nan 4.420 nan 0.000 0.268 127 P C -0.766 176.426 177.300 -0.180 0.000 1.204 127 P CA -0.413 62.587 63.100 -0.168 0.000 0.768 127 P CB 0.374 31.950 31.700 -0.208 0.000 0.842 128 L N 5.481 126.573 121.223 -0.219 0.000 2.317 128 L HA 0.675 5.015 4.340 0.000 0.000 0.281 128 L C -0.651 176.106 176.870 -0.188 0.000 1.024 128 L CA -0.589 54.106 54.840 -0.241 0.000 0.810 128 L CB 0.806 42.636 42.059 -0.382 0.000 1.240 128 L HN 0.331 nan 8.230 nan 0.000 0.427 129 I N 3.758 124.252 120.570 -0.126 0.000 2.686 129 I HA 0.598 4.768 4.170 0.000 0.000 0.295 129 I C -1.667 174.484 176.117 0.057 0.000 1.114 129 I CA -0.798 60.503 61.300 0.001 0.000 1.038 129 I CB 2.445 40.455 38.000 0.017 0.000 1.238 129 I HN 0.301 nan 8.210 nan 0.000 0.420 130 V N 6.539 126.582 119.914 0.214 0.000 2.266 130 V HA 0.279 4.399 4.120 0.000 0.000 0.271 130 V C 0.320 176.703 176.094 0.481 0.000 1.032 130 V CA -0.649 61.839 62.300 0.314 0.000 0.806 130 V CB 0.901 32.938 31.823 0.357 0.000 1.052 130 V HN 0.782 nan 8.190 nan 0.000 0.449 131 K N 3.037 123.585 120.400 0.248 0.000 2.485 131 K HA 0.087 4.407 4.320 0.000 0.000 0.277 131 K C 0.068 176.750 176.600 0.137 0.000 0.990 131 K CA -0.140 56.263 56.287 0.194 0.000 0.994 131 K CB 0.491 32.988 32.500 -0.005 0.000 0.906 131 K HN 0.725 nan 8.250 nan 0.000 0.488 132 C N 6.864 126.077 119.300 -0.145 0.000 2.435 132 C HA 0.439 4.899 4.460 0.000 0.000 0.375 132 C C -2.093 172.668 174.990 -0.382 0.000 1.281 132 C CA -2.033 56.502 59.018 -0.806 0.000 1.963 132 C CB 0.124 26.813 27.740 -1.752 0.000 2.490 132 C HN 0.659 nan 8.230 nan 0.000 0.557 133 P HA 0.160 nan 4.420 nan 0.000 0.238 133 P C 0.520 177.751 177.300 -0.116 0.000 1.794 133 P CA 0.017 63.051 63.100 -0.109 0.000 1.088 133 P CB -0.116 31.576 31.700 -0.013 0.000 1.923 134 L N 1.027 122.167 121.223 -0.139 0.000 2.261 134 L HA -0.204 4.136 4.340 0.000 0.000 0.216 134 L C 2.091 178.920 176.870 -0.069 0.000 1.114 134 L CA 1.665 56.437 54.840 -0.114 0.000 0.777 134 L CB -1.290 40.705 42.059 -0.108 0.000 0.910 134 L HN 0.127 nan 8.230 nan 0.000 0.440 135 E N -0.258 119.913 120.200 -0.049 0.000 2.118 135 E HA -0.244 4.106 4.350 0.000 0.000 0.195 135 E C 2.138 178.726 176.600 -0.019 0.000 0.992 135 E CA 1.336 57.718 56.400 -0.030 0.000 0.804 135 E CB -0.396 29.293 29.700 -0.018 0.000 0.741 135 E HN 0.410 nan 8.360 nan 0.000 0.458 136 M N -0.431 119.163 119.600 -0.010 0.000 2.476 136 M HA 0.023 4.503 4.480 0.000 0.000 0.262 136 M C 0.383 176.688 176.300 0.009 0.000 1.079 136 M CA 0.864 56.172 55.300 0.015 0.000 1.104 136 M CB 0.253 32.880 32.600 0.044 0.000 1.409 136 M HN 0.075 nan 8.290 nan 0.000 0.467 137 M N -1.900 117.688 119.600 -0.019 0.000 2.642 137 M HA 0.420 4.900 4.480 0.000 0.000 0.274 137 M C -0.625 175.643 176.300 -0.054 0.000 1.052 137 M CA -0.829 54.457 55.300 -0.022 0.000 0.955 137 M CB 0.290 32.876 32.600 -0.025 0.000 1.638 137 M HN -0.362 nan 8.290 nan 0.000 0.539 138 Q N 2.287 122.048 119.800 -0.066 0.000 2.413 138 Q HA 0.348 4.688 4.340 0.000 0.000 0.258 138 Q C -2.276 173.644 176.000 -0.132 0.000 1.037 138 Q CA -2.227 53.497 55.803 -0.131 0.000 0.764 138 Q CB 0.945 29.615 28.738 -0.114 0.000 1.217 138 Q HN 0.175 nan 8.270 nan 0.000 0.490 139 P HA -0.108 nan 4.420 nan 0.000 0.220 139 P C -0.419 176.822 177.300 -0.097 0.000 1.148 139 P CA 0.775 63.811 63.100 -0.107 0.000 0.803 139 P CB 0.301 31.945 31.700 -0.093 0.000 0.782 140 R N 0.995 121.395 120.500 -0.168 0.000 2.288 140 R HA 0.138 4.478 4.340 0.000 0.000 0.330 140 R C 1.075 177.386 176.300 0.018 0.000 1.069 140 R CA -0.014 56.033 56.100 -0.089 0.000 0.941 140 R CB 0.376 30.573 30.300 -0.173 0.000 0.998 140 R HN 0.065 nan 8.270 nan 0.000 0.452 141 V N 0.010 119.945 119.914 0.034 0.000 3.590 141 V HA 0.186 4.306 4.120 0.000 0.000 0.265 141 V C 0.604 176.738 176.094 0.066 0.000 1.239 141 V CA 0.494 62.821 62.300 0.044 0.000 1.117 141 V CB -0.578 31.243 31.823 -0.002 0.000 0.818 141 V HN 0.590 nan 8.190 nan 0.000 0.451 142 K N 0.160 120.614 120.400 0.091 0.000 2.588 142 K HA 0.560 4.880 4.320 0.000 0.000 0.250 142 K C -1.765 174.923 176.600 0.147 0.000 0.972 142 K CA -0.253 56.085 56.287 0.085 0.000 0.821 142 K CB 2.271 34.790 32.500 0.031 0.000 1.249 142 K HN 0.234 nan 8.250 nan 0.000 0.442 143 D N 0.056 120.547 120.400 0.151 0.000 2.812 143 D HA 0.324 4.964 4.640 0.000 0.000 0.318 143 D C 0.126 176.460 176.300 0.055 0.000 1.234 143 D CA -0.449 53.686 54.000 0.225 0.000 0.989 143 D CB 1.864 42.891 40.800 0.379 0.000 1.442 143 D HN 0.268 nan 8.370 nan 0.000 0.537 144 S N -0.674 115.078 115.700 0.086 0.000 2.515 144 S HA 0.105 4.575 4.470 0.000 0.000 0.231 144 S C 0.894 175.454 174.600 -0.066 0.000 0.987 144 S CA 0.328 58.529 58.200 0.002 0.000 0.936 144 S CB -0.464 62.783 63.200 0.078 0.000 0.766 144 S HN 0.367 nan 8.310 nan 0.000 0.528 145 I N -1.637 118.841 120.570 -0.154 0.000 3.239 145 I HA 0.618 4.788 4.170 0.000 0.000 0.314 145 I C -1.072 174.856 176.117 -0.316 0.000 1.126 145 I CA -1.243 59.908 61.300 -0.248 0.000 0.973 145 I CB 1.778 39.579 38.000 -0.331 0.000 1.252 145 I HN -0.304 nan 8.210 nan 0.000 0.463 146 Q N 2.147 121.795 119.800 -0.252 0.000 2.503 146 Q HA 0.389 4.729 4.340 0.000 0.000 0.227 146 Q C -1.750 174.160 176.000 -0.150 0.000 1.109 146 Q CA -0.257 55.453 55.803 -0.154 0.000 0.922 146 Q CB -0.092 28.603 28.738 -0.072 0.000 1.249 146 Q HN 0.521 nan 8.270 nan 0.000 0.530 147 Y N 2.376 122.686 120.300 0.016 0.000 2.379 147 Y HA 0.053 4.603 4.550 0.000 0.000 0.337 147 Y C 0.788 176.698 175.900 0.016 0.000 1.238 147 Y CA -0.226 57.885 58.100 0.017 0.000 1.405 147 Y CB 0.702 39.173 38.460 0.018 0.000 1.310 147 Y HN 0.528 nan 8.280 nan 0.000 0.569 148 L N -0.059 121.275 121.223 0.186 0.000 2.693 148 L HA 0.210 4.550 4.340 0.000 0.000 0.235 148 L C 0.034 176.963 176.870 0.098 0.000 1.127 148 L CA 0.040 54.946 54.840 0.109 0.000 0.914 148 L CB -0.110 41.994 42.059 0.075 0.000 1.193 148 L HN 0.521 nan 8.230 nan 0.000 0.502 149 D N -1.321 119.145 120.400 0.109 0.000 2.559 149 D HA 0.096 4.736 4.640 0.000 0.000 0.234 149 D C 0.863 177.195 176.300 0.053 0.000 1.226 149 D CA -0.112 53.930 54.000 0.071 0.000 0.830 149 D CB -0.026 40.804 40.800 0.050 0.000 1.028 149 D HN 0.113 nan 8.370 nan 0.000 0.492 150 S N 0.753 116.495 115.700 0.070 0.000 2.580 150 S HA 0.234 4.704 4.470 0.000 0.000 0.261 150 S C -2.417 172.219 174.600 0.060 0.000 1.366 150 S CA -0.785 57.443 58.200 0.048 0.000 0.996 150 S CB 0.631 63.872 63.200 0.069 0.000 0.902 150 S HN -0.103 nan 8.310 nan 0.000 0.566 151 P HA 0.367 nan 4.420 nan 0.000 0.275 151 P C -1.121 176.295 177.300 0.194 0.000 1.227 151 P CA -0.341 62.827 63.100 0.113 0.000 0.781 151 P CB 0.465 32.179 31.700 0.024 0.000 0.906 152 K N 2.576 123.133 120.400 0.262 0.000 2.371 152 K HA 0.563 4.883 4.320 0.000 0.000 0.251 152 K C -1.480 175.284 176.600 0.273 0.000 0.934 152 K CA -0.777 55.641 56.287 0.219 0.000 0.798 152 K CB 1.263 33.843 32.500 0.133 0.000 1.204 152 K HN 0.388 nan 8.250 nan 0.000 0.427 153 L N 6.062 127.361 121.223 0.126 0.000 2.322 153 L HA 0.486 4.827 4.340 0.000 0.000 0.281 153 L C -1.349 175.440 176.870 -0.136 0.000 1.014 153 L CA -0.955 53.800 54.840 -0.143 0.000 0.815 153 L CB 1.130 43.024 42.059 -0.275 0.000 1.247 153 L HN 0.648 nan 8.230 nan 0.000 0.421 154 L N 5.813 126.921 121.223 -0.192 0.000 2.313 154 L HA 0.513 4.853 4.340 0.000 0.000 0.283 154 L C -0.984 175.802 176.870 -0.141 0.000 1.013 154 L CA -0.664 54.105 54.840 -0.119 0.000 0.816 154 L CB 1.973 43.986 42.059 -0.077 0.000 1.236 154 L HN 0.497 nan 8.230 nan 0.000 0.419 155 I N 2.366 122.881 120.570 -0.092 0.000 2.582 155 I HA 0.346 4.516 4.170 0.000 0.000 0.292 155 I C -0.103 175.992 176.117 -0.038 0.000 1.066 155 I CA -0.120 61.140 61.300 -0.067 0.000 1.053 155 I CB 2.309 40.278 38.000 -0.052 0.000 1.241 155 I HN 0.504 nan 8.210 nan 0.000 0.421 156 S N 6.998 122.682 115.700 -0.027 0.000 2.605 156 S HA 0.778 5.248 4.470 0.000 0.000 0.308 156 S C -1.143 173.458 174.600 0.002 0.000 1.113 156 S CA -0.612 57.578 58.200 -0.017 0.000 1.049 156 S CB 0.848 64.031 63.200 -0.030 0.000 1.001 156 S HN 0.318 nan 8.310 nan 0.000 0.480 157 I N 3.659 124.234 120.570 0.008 0.000 2.404 157 I HA 0.453 4.623 4.170 0.000 0.000 0.293 157 I C -0.059 176.067 176.117 0.016 0.000 0.992 157 I CA -0.472 60.840 61.300 0.020 0.000 1.149 157 I CB 1.453 39.469 38.000 0.025 0.000 1.315 157 I HN 0.716 nan 8.210 nan 0.000 0.446 158 T N 5.345 119.912 114.554 0.022 0.000 2.864 158 T HA 0.717 5.067 4.350 0.000 0.000 0.299 158 T C 0.059 174.776 174.700 0.029 0.000 1.011 158 T CA -0.512 61.599 62.100 0.019 0.000 0.975 158 T CB 1.590 70.467 68.868 0.016 0.000 0.962 158 T HN 0.703 nan 8.240 nan 0.000 0.448 159 A N 2.820 125.655 122.820 0.024 0.000 2.282 159 A HA 0.744 5.064 4.320 0.000 0.000 0.319 159 A C 0.213 177.820 177.584 0.039 0.000 1.121 159 A CA -0.715 51.338 52.037 0.027 0.000 0.836 159 A CB 0.620 19.622 19.000 0.004 0.000 1.146 159 A HN 0.620 nan 8.150 nan 0.000 0.494 160 Q N 0.475 120.313 119.800 0.064 0.000 2.349 160 Q HA 0.197 4.537 4.340 0.000 0.000 0.287 160 Q C -1.836 174.203 176.000 0.065 0.000 1.044 160 Q CA -0.648 55.217 55.803 0.103 0.000 0.918 160 Q CB 0.486 29.364 28.738 0.234 0.000 1.242 160 Q HN 0.461 nan 8.270 nan 0.000 0.405 161 P HA -0.092 nan 4.420 nan 0.000 0.212 161 P C -0.322 177.008 177.300 0.049 0.000 1.180 161 P CA 1.417 64.544 63.100 0.045 0.000 0.906 161 P CB -0.017 31.708 31.700 0.043 0.000 0.782 162 T N -1.690 112.915 114.554 0.085 0.000 4.219 162 T HA 0.562 4.912 4.350 0.000 0.000 0.263 162 T C 0.515 175.291 174.700 0.128 0.000 1.217 162 T CA -0.673 61.489 62.100 0.103 0.000 1.145 162 T CB -1.119 67.830 68.868 0.134 0.000 1.298 162 T HN 0.139 nan 8.240 nan 0.000 0.999 163 A N 4.617 127.439 122.820 0.003 0.000 2.536 163 A HA 0.458 4.778 4.320 0.000 0.000 0.234 163 A C -1.400 175.913 177.584 -0.452 0.000 1.076 163 A CA -1.081 50.862 52.037 -0.157 0.000 0.769 163 A CB -0.258 18.668 19.000 -0.123 0.000 1.020 163 A HN 0.630 nan 8.150 nan 0.000 0.508 164 P HA 0.283 nan 4.420 nan 0.000 0.276 164 P C -2.244 174.760 177.300 -0.493 0.000 1.252 164 P CA -1.373 60.951 63.100 -1.293 0.000 0.802 164 P CB 0.043 30.912 31.700 -1.384 0.000 1.035 165 P HA 0.069 nan 4.420 nan 0.000 0.219 165 P C 0.114 177.339 177.300 -0.125 0.000 1.150 165 P CA 1.349 64.362 63.100 -0.145 0.000 0.814 165 P CB 0.112 31.771 31.700 -0.069 0.000 0.787 166 A N -1.776 120.957 122.820 -0.145 0.000 2.609 166 A HA 0.539 4.859 4.320 0.000 0.000 0.291 166 A C -0.674 176.840 177.584 -0.116 0.000 1.096 166 A CA -0.544 51.427 52.037 -0.109 0.000 0.684 166 A CB 0.448 19.395 19.000 -0.089 0.000 1.282 166 A HN -0.090 nan 8.150 nan 0.000 0.412 167 S N 0.837 116.481 115.700 -0.093 0.000 2.931 167 S HA 0.095 4.565 4.470 0.000 0.000 0.342 167 S C 1.386 175.948 174.600 -0.064 0.000 1.220 167 S CA 0.631 58.789 58.200 -0.071 0.000 1.045 167 S CB -0.008 63.139 63.200 -0.089 0.000 0.758 167 S HN 1.328 nan 8.310 nan 0.000 0.508 168 T N -2.071 112.468 114.554 -0.025 0.000 3.088 168 T HA 0.186 4.536 4.350 0.000 0.000 0.259 168 T C 0.810 175.525 174.700 0.025 0.000 1.122 168 T CA 0.295 62.405 62.100 0.016 0.000 1.095 168 T CB -0.965 67.937 68.868 0.058 0.000 0.930 168 T HN 1.098 nan 8.240 nan 0.000 0.508 169 C N -0.450 118.864 119.300 0.024 0.000 3.302 169 C HA 0.775 5.235 4.460 0.000 0.000 0.347 169 C C -1.334 173.704 174.990 0.079 0.000 1.218 169 C CA -1.953 57.095 59.018 0.051 0.000 1.234 169 C CB 0.333 28.112 27.740 0.064 0.000 1.551 169 C HN 0.394 nan 8.230 nan 0.000 0.501 170 I N 1.729 122.372 120.570 0.122 0.000 2.493 170 I HA 0.596 4.766 4.170 0.000 0.000 0.298 170 I C -0.683 175.593 176.117 0.265 0.000 0.998 170 I CA -0.688 60.726 61.300 0.191 0.000 1.137 170 I CB 1.795 39.863 38.000 0.114 0.000 1.310 170 I HN 0.577 nan 8.210 nan 0.000 0.445 171 I N 4.680 125.390 120.570 0.234 0.000 2.382 171 I HA 0.293 4.463 4.170 0.000 0.000 0.286 171 I C 0.373 176.594 176.117 0.173 0.000 1.002 171 I CA -0.026 61.399 61.300 0.208 0.000 1.135 171 I CB 1.798 39.870 38.000 0.121 0.000 1.288 171 I HN 0.602 nan 8.210 nan 0.000 0.448 172 T N 3.081 117.771 114.554 0.227 0.000 2.938 172 T HA 0.868 5.218 4.350 0.000 0.000 0.285 172 T C -0.572 174.184 174.700 0.093 0.000 1.028 172 T CA -0.772 61.407 62.100 0.132 0.000 1.005 172 T CB 1.854 70.784 68.868 0.104 0.000 1.157 172 T HN 0.176 nan 8.240 nan 0.000 0.550 173 V N 1.691 121.612 119.914 0.012 0.000 2.612 173 V HA 0.594 4.714 4.120 0.000 0.000 0.301 173 V C -0.575 175.342 176.094 -0.294 0.000 1.059 173 V CA -0.780 61.485 62.300 -0.058 0.000 0.886 173 V CB 1.890 33.789 31.823 0.127 0.000 1.007 173 V HN 1.218 nan 8.190 nan 0.000 0.426 174 S N 2.429 117.601 115.700 -0.881 0.000 2.638 174 S HA 1.030 5.500 4.470 0.000 0.000 0.302 174 S C 0.087 173.657 174.600 -1.717 0.000 1.096 174 S CA -0.344 57.019 58.200 -1.394 0.000 0.953 174 S CB 2.370 64.782 63.200 -1.313 0.000 1.107 174 S HN 1.349 nan 8.310 nan 0.000 0.503 175 G N -0.039 107.666 108.800 -1.825 0.000 2.430 175 G HA2 0.567 4.527 3.960 0.000 0.000 0.300 175 G HA3 0.567 4.527 3.960 0.000 0.000 0.300 175 G C -1.814 172.759 174.900 -0.545 0.000 1.330 175 G CA -0.617 43.932 45.100 -0.919 0.000 0.813 175 G HN 0.715 nan 8.290 nan 0.000 0.487 176 T N 0.595 115.128 114.554 -0.035 0.000 2.881 176 T HA 0.640 4.990 4.350 0.000 0.000 0.290 176 T C -0.435 174.360 174.700 0.158 0.000 1.000 176 T CA -0.328 61.826 62.100 0.090 0.000 0.978 176 T CB 1.491 70.399 68.868 0.066 0.000 0.997 176 T HN 0.457 nan 8.240 nan 0.000 0.443 177 L N 1.720 123.040 121.223 0.162 0.000 2.331 177 L HA 0.685 5.025 4.340 0.000 0.000 0.275 177 L C 0.330 177.210 176.870 0.017 0.000 1.022 177 L CA -0.751 54.136 54.840 0.080 0.000 0.812 177 L CB 1.963 44.044 42.059 0.037 0.000 1.257 177 L HN 0.568 nan 8.230 nan 0.000 0.435 178 S N 3.920 119.619 115.700 -0.002 0.000 2.406 178 S HA 0.556 5.026 4.470 0.000 0.000 0.224 178 S C -0.346 174.239 174.600 -0.025 0.000 1.426 178 S CA -0.764 57.437 58.200 0.002 0.000 1.179 178 S CB 0.031 63.255 63.200 0.039 0.000 1.042 178 S HN 0.440 nan 8.310 nan 0.000 0.479 179 M N 4.239 123.759 119.600 -0.133 0.000 2.471 179 M HA 0.631 5.111 4.480 0.000 0.000 0.309 179 M C 0.077 176.364 176.300 -0.022 0.000 1.186 179 M CA -0.733 54.427 55.300 -0.233 0.000 1.008 179 M CB 1.241 33.448 32.600 -0.656 0.000 1.551 179 M HN 0.699 nan 8.290 nan 0.000 0.477 180 H N -2.316 116.860 119.070 0.177 0.000 2.935 180 H HA 0.271 4.827 4.556 0.000 0.000 0.297 180 H C -1.260 174.328 175.328 0.433 0.000 1.423 180 H CA -0.799 55.455 56.048 0.344 0.000 1.161 180 H CB 1.024 30.917 29.762 0.219 0.000 1.841 180 H HN 0.755 nan 8.280 nan 0.000 0.506 181 S N 2.181 118.258 115.700 0.628 0.000 3.432 181 S HA -0.112 4.358 4.470 0.000 0.000 0.521 181 S C -2.569 172.175 174.600 0.239 0.000 0.696 181 S CA 0.192 58.649 58.200 0.430 0.000 1.382 181 S CB -0.673 62.858 63.200 0.551 0.000 0.981 181 S HN 0.621 nan 8.310 nan 0.000 0.813 182 P HA 0.276 nan 4.420 nan 0.000 0.268 182 P C -0.286 176.981 177.300 -0.056 0.000 1.205 182 P CA -0.516 62.519 63.100 -0.107 0.000 0.771 182 P CB 0.628 32.230 31.700 -0.164 0.000 0.858 183 L N 4.274 125.453 121.223 -0.073 0.000 2.296 183 L HA 0.420 4.760 4.340 0.000 0.000 0.286 183 L C -0.071 176.800 176.870 0.002 0.000 1.023 183 L CA -0.692 54.130 54.840 -0.030 0.000 0.812 183 L CB 0.402 42.443 42.059 -0.030 0.000 1.223 183 L HN 0.192 nan 8.230 nan 0.000 0.421 184 I N 4.762 125.331 120.570 -0.002 0.000 2.683 184 I HA 0.245 4.415 4.170 0.000 0.000 0.286 184 I C 0.625 176.762 176.117 0.034 0.000 1.175 184 I CA 0.535 61.842 61.300 0.011 0.000 1.429 184 I CB 0.501 38.499 38.000 -0.003 0.000 1.371 184 I HN 0.923 nan 8.210 nan 0.000 0.569 185 T N 3.432 118.025 114.554 0.065 0.000 2.654 185 T HA 0.065 4.415 4.350 0.000 0.000 0.303 185 T C -1.543 173.214 174.700 0.096 0.000 1.656 185 T CA -0.737 61.406 62.100 0.072 0.000 0.971 185 T CB 1.360 70.269 68.868 0.069 0.000 1.811 185 T HN 0.582 nan 8.240 nan 0.000 0.483 186 D N 1.180 121.630 120.400 0.082 0.000 2.363 186 D HA 0.283 4.923 4.640 0.000 0.000 0.263 186 D C 1.530 177.922 176.300 0.152 0.000 1.258 186 D CA 0.610 54.657 54.000 0.079 0.000 0.907 186 D CB 1.006 41.832 40.800 0.044 0.000 1.107 186 D HN 0.571 nan 8.370 nan 0.000 0.495 187 T N 0.078 114.695 114.554 0.105 0.000 3.067 187 T HA -0.103 4.247 4.350 0.000 0.000 0.257 187 T C 2.012 176.752 174.700 0.067 0.000 1.105 187 T CA 0.535 62.686 62.100 0.084 0.000 1.104 187 T CB -0.167 68.674 68.868 -0.046 0.000 0.925 187 T HN 0.367 nan 8.240 nan 0.000 0.498 188 S N 1.252 116.980 115.700 0.047 0.000 2.407 188 S HA -0.184 4.286 4.470 0.000 0.000 0.244 188 S C 0.944 175.569 174.600 0.042 0.000 1.077 188 S CA 1.968 60.187 58.200 0.032 0.000 1.159 188 S CB -0.688 62.527 63.200 0.024 0.000 1.045 188 S HN 0.668 nan 8.310 nan 0.000 0.438 189 T N 0.000 114.591 114.554 0.062 0.000 3.816 189 T HA 0.000 4.350 4.350 0.000 0.000 0.228 189 T CA 0.000 62.137 62.100 0.062 0.000 1.349 189 T CB 0.000 68.888 68.868 0.034 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658