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 1qjz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDSSEVVKVK QASIPAPGSI LSQPNTEQSP AIVLPFQFEA TTFGTAETAA DATA SEQUENCE QVSLQTADPI TKLTAPYRHA QIVECKAILT PTDLAVSNPL TVYLAWVPAN DATA SEQUENCE SPATPTQILR VYGGQSFVLG GAISAAKTIE VPLNLDSVNR MLKDSVTYTD DATA SEQUENCE TPKLLAYSRA PTNPSKIPTA SIQISGRIRL SKPMLIAN 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 D N -0.652 119.745 120.400 -0.005 0.000 2.781 2 D HA 0.690 5.330 4.640 0.000 0.000 0.295 2 D C -0.937 175.358 176.300 -0.007 0.000 1.143 2 D CA -0.315 53.682 54.000 -0.006 0.000 1.076 2 D CB 1.802 42.599 40.800 -0.006 0.000 1.444 2 D HN -0.076 nan 8.370 nan 0.000 0.567 3 S N -0.570 115.126 115.700 -0.008 0.000 2.546 3 S HA 0.673 5.143 4.470 0.000 0.000 0.272 3 S C -1.641 172.953 174.600 -0.011 0.000 1.140 3 S CA -0.852 57.342 58.200 -0.009 0.000 0.920 3 S CB 1.442 64.637 63.200 -0.009 0.000 1.083 3 S HN 0.472 nan 8.310 nan 0.000 0.476 4 S N 1.783 117.475 115.700 -0.013 0.000 2.647 4 S HA 0.502 4.972 4.470 0.000 0.000 0.300 4 S C -0.552 174.036 174.600 -0.020 0.000 1.129 4 S CA -0.825 57.365 58.200 -0.016 0.000 1.029 4 S CB 1.349 64.539 63.200 -0.017 0.000 1.007 4 S HN 0.548 nan 8.310 nan 0.000 0.484 5 E N 2.082 122.270 120.200 -0.021 0.000 2.411 5 E HA 0.291 4.641 4.350 0.000 0.000 0.204 5 E C -0.626 175.954 176.600 -0.033 0.000 1.059 5 E CA -0.044 56.341 56.400 -0.025 0.000 1.112 5 E CB 0.607 30.294 29.700 -0.021 0.000 1.168 5 E HN 0.572 nan 8.360 nan 0.000 0.445 6 V N 0.205 120.097 119.914 -0.037 0.000 2.777 6 V HA 0.299 4.419 4.120 0.000 0.000 0.306 6 V C -0.220 175.841 176.094 -0.054 0.000 1.112 6 V CA -1.008 61.263 62.300 -0.048 0.000 0.917 6 V CB 2.276 34.074 31.823 -0.043 0.000 1.018 6 V HN -0.155 nan 8.190 nan 0.000 0.426 7 V N 3.807 123.674 119.914 -0.077 0.000 2.384 7 V HA 0.493 4.613 4.120 0.000 0.000 0.287 7 V C 0.097 176.129 176.094 -0.102 0.000 1.020 7 V CA -0.821 61.429 62.300 -0.083 0.000 0.850 7 V CB 1.534 33.299 31.823 -0.096 0.000 0.987 7 V HN 0.835 nan 8.190 nan 0.000 0.436 8 K N 2.837 123.196 120.400 -0.067 0.000 2.087 8 K HA 0.852 5.172 4.320 0.000 0.000 0.255 8 K C -1.220 175.355 176.600 -0.041 0.000 0.988 8 K CA -0.662 55.593 56.287 -0.054 0.000 0.915 8 K CB 2.083 34.567 32.500 -0.026 0.000 1.043 8 K HN 0.444 nan 8.250 nan 0.000 0.457 9 V N 2.440 122.345 119.914 -0.015 0.000 2.789 9 V HA 0.159 4.279 4.120 0.000 0.000 0.300 9 V C -1.065 175.072 176.094 0.072 0.000 1.184 9 V CA -1.054 61.266 62.300 0.033 0.000 0.930 9 V CB 1.961 33.821 31.823 0.061 0.000 1.041 9 V HN 0.688 nan 8.190 nan 0.000 0.430 10 K N 2.939 123.379 120.400 0.065 0.000 2.174 10 K HA 0.439 4.759 4.320 0.000 0.000 0.275 10 K C -0.183 176.468 176.600 0.084 0.000 1.015 10 K CA -0.463 55.867 56.287 0.072 0.000 0.933 10 K CB 1.568 34.096 32.500 0.046 0.000 1.025 10 K HN 0.708 nan 8.250 nan 0.000 0.463 11 Q N 2.471 122.339 119.800 0.114 0.000 2.377 11 Q HA 0.247 4.587 4.340 0.000 0.000 0.249 11 Q C -0.792 175.247 176.000 0.065 0.000 1.005 11 Q CA -0.559 55.307 55.803 0.106 0.000 0.912 11 Q CB 0.932 29.791 28.738 0.201 0.000 1.223 11 Q HN 0.716 nan 8.270 nan 0.000 0.459 12 A N 3.534 126.326 122.820 -0.046 0.000 2.587 12 A HA 0.241 4.561 4.320 0.000 0.000 0.235 12 A C -0.315 177.374 177.584 0.176 0.000 1.044 12 A CA 0.494 52.488 52.037 -0.071 0.000 0.754 12 A CB 0.385 19.127 19.000 -0.430 0.000 0.968 12 A HN 0.726 nan 8.150 nan 0.000 0.509 13 S N 0.540 116.488 115.700 0.415 0.000 2.565 13 S HA 0.554 5.024 4.470 0.000 0.000 0.269 13 S C -1.078 173.662 174.600 0.233 0.000 1.153 13 S CA -0.549 57.911 58.200 0.432 0.000 0.835 13 S CB 0.862 64.195 63.200 0.222 0.000 1.122 13 S HN 0.574 nan 8.310 nan 0.000 0.462 14 I N 3.678 124.275 120.570 0.045 0.000 2.412 14 I HA 0.414 4.584 4.170 0.000 0.000 0.296 14 I C -2.044 174.064 176.117 -0.015 0.000 0.987 14 I CA -2.279 59.001 61.300 -0.034 0.000 1.180 14 I CB 1.413 39.318 38.000 -0.159 0.000 1.340 14 I HN 0.435 nan 8.210 nan 0.000 0.455 15 P HA 0.096 nan 4.420 nan 0.000 0.262 15 P C -0.536 176.749 177.300 -0.024 0.000 1.182 15 P CA -0.071 63.022 63.100 -0.012 0.000 0.761 15 P CB 0.824 32.517 31.700 -0.011 0.000 0.795 16 A N 4.376 127.181 122.820 -0.024 0.000 3.241 16 A HA 0.327 4.647 4.320 0.000 0.000 0.198 16 A C -2.670 174.891 177.584 -0.039 0.000 1.003 16 A CA -0.684 51.334 52.037 -0.032 0.000 1.134 16 A CB 0.340 19.321 19.000 -0.031 0.000 1.289 16 A HN 0.364 nan 8.150 nan 0.000 0.623 17 P HA 0.394 nan 4.420 nan 0.000 0.281 17 P C 0.635 177.890 177.300 -0.075 0.000 1.252 17 P CA 0.541 63.605 63.100 -0.059 0.000 0.778 17 P CB 1.518 33.188 31.700 -0.050 0.000 0.895 18 G N 2.267 110.999 108.800 -0.113 0.000 2.621 18 G HA2 0.200 4.160 3.960 0.000 0.000 0.271 18 G HA3 0.200 4.160 3.960 0.000 0.000 0.271 18 G C -0.296 174.516 174.900 -0.148 0.000 1.236 18 G CA -0.454 44.561 45.100 -0.142 0.000 0.958 18 G HN 0.482 nan 8.290 nan 0.000 0.512 19 S N -0.049 115.569 115.700 -0.138 0.000 2.510 19 S HA 0.247 4.717 4.470 0.000 0.000 0.279 19 S C 0.154 174.694 174.600 -0.100 0.000 1.284 19 S CA -0.212 57.940 58.200 -0.080 0.000 1.059 19 S CB 0.465 63.650 63.200 -0.025 0.000 0.901 19 S HN 0.282 nan 8.310 nan 0.000 0.491 20 I N 3.805 124.370 120.570 -0.009 0.000 2.354 20 I HA 0.251 4.421 4.170 0.000 0.000 0.292 20 I C 0.166 176.385 176.117 0.169 0.000 0.989 20 I CA -0.759 60.593 61.300 0.087 0.000 1.188 20 I CB 1.233 39.264 38.000 0.050 0.000 1.342 20 I HN 0.482 nan 8.210 nan 0.000 0.457 21 L N 6.609 128.001 121.223 0.281 0.000 2.410 21 L HA 0.169 4.509 4.340 0.000 0.000 0.273 21 L C 0.754 177.700 176.870 0.125 0.000 1.144 21 L CA 0.476 55.414 54.840 0.164 0.000 0.863 21 L CB 0.866 42.988 42.059 0.104 0.000 1.140 21 L HN 0.760 nan 8.230 nan 0.000 0.463 22 S N 4.217 119.972 115.700 0.093 0.000 2.687 22 S HA 0.049 4.519 4.470 0.000 0.000 0.248 22 S C -0.070 174.584 174.600 0.089 0.000 1.390 22 S CA -0.379 57.869 58.200 0.081 0.000 0.963 22 S CB 0.126 63.358 63.200 0.054 0.000 0.957 22 S HN 0.703 nan 8.310 nan 0.000 0.584 23 Q N 0.706 120.545 119.800 0.066 0.000 2.256 23 Q HA 0.481 4.821 4.340 0.000 0.000 0.232 23 Q C -1.814 174.199 176.000 0.021 0.000 0.965 23 Q CA -1.480 54.346 55.803 0.038 0.000 0.908 23 Q CB -0.654 28.094 28.738 0.017 0.000 1.209 23 Q HN 0.362 nan 8.270 nan 0.000 0.489 24 P HA -0.092 nan 4.420 nan 0.000 0.198 24 P C -0.555 176.747 177.300 0.003 0.000 1.043 24 P CA 0.913 64.014 63.100 0.002 0.000 0.892 24 P CB 0.113 31.807 31.700 -0.010 0.000 0.701 25 N N -3.202 115.497 118.700 -0.002 0.000 2.446 25 N HA 0.383 5.123 4.740 0.000 0.000 0.272 25 N C -0.490 175.017 175.510 -0.005 0.000 1.127 25 N CA 0.759 53.808 53.050 -0.001 0.000 0.896 25 N CB 1.006 39.493 38.487 -0.000 0.000 1.658 25 N HN 0.510 nan 8.380 nan 0.000 0.483 26 T N 0.209 114.761 114.554 -0.004 0.000 4.252 26 T HA -0.216 4.134 4.350 0.000 0.000 0.331 26 T C 0.448 175.142 174.700 -0.010 0.000 0.771 26 T CA 2.501 64.598 62.100 -0.006 0.000 1.939 26 T CB -1.568 67.296 68.868 -0.006 0.000 1.907 26 T HN 0.788 nan 8.240 nan 0.000 0.892 27 E N -1.540 118.654 120.200 -0.010 0.000 3.063 27 E HA -0.103 4.247 4.350 0.000 0.000 0.278 27 E C 0.362 176.943 176.600 -0.032 0.000 1.396 27 E CA 1.526 57.916 56.400 -0.015 0.000 1.759 27 E CB -1.059 28.633 29.700 -0.012 0.000 1.971 27 E HN 0.832 nan 8.360 nan 0.000 0.538 28 Q N -0.906 118.868 119.800 -0.043 0.000 3.252 28 Q HA 0.735 5.075 4.340 0.000 0.000 0.324 28 Q C -0.352 175.612 176.000 -0.060 0.000 0.963 28 Q CA 0.083 55.843 55.803 -0.073 0.000 0.820 28 Q CB 1.685 30.352 28.738 -0.119 0.000 1.497 28 Q HN 0.606 nan 8.270 nan 0.000 0.484 29 S N 0.057 115.712 115.700 -0.076 0.000 2.766 29 S HA 0.737 5.207 4.470 0.000 0.000 0.307 29 S C -2.287 172.285 174.600 -0.047 0.000 1.121 29 S CA -1.009 57.160 58.200 -0.051 0.000 0.980 29 S CB 0.634 63.807 63.200 -0.045 0.000 1.159 29 S HN 0.434 nan 8.310 nan 0.000 0.546 30 P HA 0.452 nan 4.420 nan 0.000 0.269 30 P C -0.923 176.353 177.300 -0.041 0.000 1.217 30 P CA -0.191 62.892 63.100 -0.027 0.000 0.783 30 P CB 0.272 31.965 31.700 -0.012 0.000 0.898 31 A N 1.601 124.393 122.820 -0.046 0.000 2.556 31 A HA 0.755 5.075 4.320 0.000 0.000 0.294 31 A C -0.786 176.752 177.584 -0.076 0.000 1.091 31 A CA -0.795 51.198 52.037 -0.074 0.000 0.704 31 A CB 1.309 20.276 19.000 -0.056 0.000 1.300 31 A HN 0.465 nan 8.150 nan 0.000 0.406 32 I N 0.590 121.084 120.570 -0.127 0.000 2.693 32 I HA 0.436 4.606 4.170 0.000 0.000 0.303 32 I C -0.673 175.398 176.117 -0.076 0.000 1.025 32 I CA -1.145 60.097 61.300 -0.096 0.000 1.086 32 I CB 2.174 40.103 38.000 -0.118 0.000 1.268 32 I HN 0.335 nan 8.210 nan 0.000 0.440 33 V N 6.283 126.179 119.914 -0.030 0.000 2.432 33 V HA 0.363 4.483 4.120 0.000 0.000 0.275 33 V C -0.148 175.957 176.094 0.019 0.000 1.043 33 V CA -0.290 62.009 62.300 -0.001 0.000 0.925 33 V CB 1.276 33.103 31.823 0.007 0.000 0.985 33 V HN 0.404 nan 8.190 nan 0.000 0.466 34 L N 8.164 129.420 121.223 0.055 0.000 2.457 34 L HA 0.446 4.786 4.340 0.000 0.000 0.266 34 L C -2.418 174.571 176.870 0.197 0.000 0.979 34 L CA -1.473 53.430 54.840 0.105 0.000 0.857 34 L CB 2.732 44.846 42.059 0.092 0.000 1.213 34 L HN 0.459 nan 8.230 nan 0.000 0.418 35 P HA 0.392 nan 4.420 nan 0.000 0.276 35 P C -1.208 176.248 177.300 0.260 0.000 1.244 35 P CA -0.143 63.026 63.100 0.116 0.000 0.801 35 P CB 1.263 32.988 31.700 0.041 0.000 1.006 36 F N -2.249 117.761 119.950 0.099 0.000 2.713 36 F HA 0.718 5.245 4.527 0.000 0.000 0.311 36 F C -1.470 174.446 175.800 0.193 0.000 1.141 36 F CA -1.101 56.986 58.000 0.145 0.000 0.939 36 F CB 1.682 40.776 39.000 0.157 0.000 1.325 36 F HN 0.386 nan 8.300 nan 0.000 0.453 37 Q N 1.936 121.986 119.800 0.416 0.000 2.403 37 Q HA 0.602 4.942 4.340 0.000 0.000 0.267 37 Q C -2.304 173.965 176.000 0.448 0.000 0.991 37 Q CA -0.695 55.259 55.803 0.251 0.000 0.906 37 Q CB 2.798 31.576 28.738 0.068 0.000 1.422 37 Q HN 0.878 nan 8.270 nan 0.000 0.400 38 F N -0.536 119.507 119.950 0.155 0.000 2.641 38 F HA 0.488 5.015 4.527 0.000 0.000 0.308 38 F C -0.965 174.883 175.800 0.079 0.000 1.105 38 F CA -1.107 56.966 58.000 0.121 0.000 0.964 38 F CB 1.213 40.301 39.000 0.146 0.000 1.294 38 F HN 0.392 nan 8.300 nan 0.000 0.442 39 E N 1.828 122.115 120.200 0.144 0.000 2.159 39 E HA 0.360 4.710 4.350 0.000 0.000 0.272 39 E C 0.644 177.284 176.600 0.067 0.000 1.138 39 E CA 0.132 56.548 56.400 0.026 0.000 0.915 39 E CB 1.260 30.976 29.700 0.027 0.000 1.028 39 E HN 0.810 nan 8.360 nan 0.000 0.423 40 A N 3.925 126.699 122.820 -0.076 0.000 1.832 40 A HA -0.032 4.288 4.320 0.000 0.000 0.214 40 A C 0.854 178.426 177.584 -0.020 0.000 1.200 40 A CA 1.107 53.139 52.037 -0.009 0.000 0.610 40 A CB 0.314 19.240 19.000 -0.123 0.000 0.842 40 A HN 0.566 nan 8.150 nan 0.000 0.444 41 T N -1.849 112.616 114.554 -0.148 0.000 2.830 41 T HA 0.507 4.857 4.350 0.000 0.000 0.322 41 T C -0.541 173.816 174.700 -0.572 0.000 1.501 41 T CA -0.145 61.798 62.100 -0.262 0.000 1.036 41 T CB 1.553 70.288 68.868 -0.222 0.000 1.379 41 T HN 0.653 nan 8.240 nan 0.000 0.493 42 T N -0.523 113.657 114.554 -0.623 0.000 2.927 42 T HA 0.931 5.281 4.350 0.000 0.000 0.286 42 T C -1.027 173.072 174.700 -1.001 0.000 1.040 42 T CA -0.742 60.880 62.100 -0.798 0.000 1.010 42 T CB 1.008 69.686 68.868 -0.317 0.000 1.177 42 T HN 0.465 nan 8.240 nan 0.000 0.546 43 F N -2.049 117.890 119.950 -0.019 0.000 2.726 43 F HA 0.763 5.290 4.527 0.000 0.000 0.324 43 F C 1.476 177.263 175.800 -0.023 0.000 1.140 43 F CA -0.475 57.509 58.000 -0.026 0.000 0.964 43 F CB 0.856 39.833 39.000 -0.039 0.000 1.399 43 F HN 0.963 nan 8.300 nan 0.000 0.491 44 G N -0.365 108.547 108.800 0.187 0.000 2.363 44 G HA2 -0.367 3.593 3.960 0.000 0.000 0.238 44 G HA3 -0.367 3.593 3.960 0.000 0.000 0.238 44 G C 1.043 175.974 174.900 0.051 0.000 1.062 44 G CA 0.803 45.959 45.100 0.092 0.000 0.629 44 G HN 1.013 nan 8.290 nan 0.000 0.514 45 T N -1.313 113.264 114.554 0.039 0.000 2.777 45 T HA 0.506 4.856 4.350 0.000 0.000 0.266 45 T C 1.268 175.980 174.700 0.019 0.000 1.040 45 T CA 2.498 64.607 62.100 0.016 0.000 1.141 45 T CB -0.055 68.810 68.868 -0.005 0.000 0.868 45 T HN 2.156 nan 8.240 nan 0.000 0.444 46 A N 0.462 123.300 122.820 0.030 0.000 2.483 46 A HA 0.570 4.890 4.320 0.000 0.000 0.306 46 A C -1.026 176.585 177.584 0.044 0.000 1.137 46 A CA -0.615 51.439 52.037 0.028 0.000 0.626 46 A CB 0.206 19.218 19.000 0.019 0.000 1.352 46 A HN 0.229 nan 8.150 nan 0.000 0.508 47 E N 1.151 121.373 120.200 0.037 0.000 1.858 47 E HA 0.200 4.550 4.350 0.000 0.000 0.278 47 E C -0.614 176.023 176.600 0.062 0.000 1.172 47 E CA 0.133 56.559 56.400 0.044 0.000 1.127 47 E CB -0.443 29.276 29.700 0.031 0.000 1.084 47 E HN 0.433 nan 8.360 nan 0.000 0.455 48 T N 2.747 117.360 114.554 0.098 0.000 3.781 48 T HA 0.306 4.657 4.350 0.000 0.000 0.286 48 T C -0.100 174.697 174.700 0.161 0.000 1.277 48 T CA -0.209 61.953 62.100 0.102 0.000 1.136 48 T CB 0.485 69.386 68.868 0.056 0.000 1.202 48 T HN 0.351 nan 8.240 nan 0.000 0.884 49 A N 2.253 125.136 122.820 0.105 0.000 2.511 49 A HA 0.822 5.142 4.320 0.000 0.000 0.340 49 A C 0.376 178.006 177.584 0.077 0.000 1.396 49 A CA -0.702 51.399 52.037 0.107 0.000 0.887 49 A CB 0.126 19.177 19.000 0.086 0.000 1.145 49 A HN 0.807 nan 8.150 nan 0.000 0.497 50 A N 1.873 124.738 122.820 0.075 0.000 2.548 50 A HA 0.968 5.288 4.320 0.000 0.000 0.262 50 A C -0.643 176.971 177.584 0.049 0.000 1.271 50 A CA -0.507 51.559 52.037 0.049 0.000 0.839 50 A CB 1.060 20.078 19.000 0.031 0.000 1.381 50 A HN 1.017 nan 8.150 nan 0.000 0.468 51 Q N -0.864 118.961 119.800 0.041 0.000 2.511 51 Q HA 0.712 5.052 4.340 0.000 0.000 0.289 51 Q C -2.017 174.016 176.000 0.054 0.000 1.021 51 Q CA -0.728 55.099 55.803 0.040 0.000 0.785 51 Q CB 1.631 30.395 28.738 0.043 0.000 1.472 51 Q HN 0.679 nan 8.270 nan 0.000 0.411 52 V N 0.502 120.458 119.914 0.069 0.000 2.925 52 V HA 0.647 4.767 4.120 0.000 0.000 0.311 52 V C -1.003 175.188 176.094 0.161 0.000 1.104 52 V CA -0.691 61.680 62.300 0.118 0.000 0.954 52 V CB 1.984 33.904 31.823 0.162 0.000 1.022 52 V HN 0.865 nan 8.190 nan 0.000 0.427 53 S N 2.365 118.163 115.700 0.164 0.000 2.502 53 S HA 0.578 5.048 4.470 0.000 0.000 0.304 53 S C 0.691 175.398 174.600 0.179 0.000 1.097 53 S CA -0.713 57.592 58.200 0.176 0.000 1.045 53 S CB 1.271 64.541 63.200 0.116 0.000 1.019 53 S HN 0.613 nan 8.310 nan 0.000 0.481 54 L N 3.871 125.229 121.223 0.226 0.000 2.141 54 L HA -0.039 4.301 4.340 0.000 0.000 0.209 54 L C 2.617 179.514 176.870 0.045 0.000 1.094 54 L CA 1.036 55.984 54.840 0.179 0.000 0.763 54 L CB -0.457 41.742 42.059 0.232 0.000 0.908 54 L HN 0.771 nan 8.230 nan 0.000 0.437 55 Q N 0.473 120.310 119.800 0.062 0.000 2.508 55 Q HA -0.164 4.176 4.340 0.000 0.000 0.214 55 Q C 1.206 177.205 176.000 -0.002 0.000 0.979 55 Q CA 1.738 57.557 55.803 0.028 0.000 0.911 55 Q CB 0.125 28.896 28.738 0.056 0.000 0.969 55 Q HN 0.643 nan 8.270 nan 0.000 0.504 56 T N -5.093 109.459 114.554 -0.005 0.000 3.130 56 T HA 0.425 4.775 4.350 0.000 0.000 0.288 56 T C 0.226 174.889 174.700 -0.061 0.000 0.936 56 T CA 0.076 62.161 62.100 -0.025 0.000 0.897 56 T CB 0.395 69.265 68.868 0.003 0.000 1.178 56 T HN 0.204 nan 8.240 nan 0.000 0.543 57 A N 2.605 125.369 122.820 -0.092 0.000 2.496 57 A HA 0.329 4.649 4.320 0.000 0.000 0.278 57 A C 1.183 178.590 177.584 -0.296 0.000 1.137 57 A CA -0.159 51.763 52.037 -0.192 0.000 0.805 57 A CB -0.314 18.504 19.000 -0.304 0.000 1.077 57 A HN 0.325 nan 8.150 nan 0.000 0.513 58 D N 4.214 124.497 120.400 -0.195 0.000 2.303 58 D HA -0.233 4.407 4.640 0.000 0.000 0.190 58 D C -0.527 175.633 176.300 -0.234 0.000 1.011 58 D CA 2.475 56.374 54.000 -0.168 0.000 0.860 58 D CB -1.669 39.072 40.800 -0.099 0.000 0.961 58 D HN 0.496 nan 8.370 nan 0.000 0.453 59 P HA -0.128 nan 4.420 nan 0.000 0.216 59 P C 2.004 179.070 177.300 -0.390 0.000 1.150 59 P CA 1.105 64.025 63.100 -0.300 0.000 0.843 59 P CB -0.024 31.496 31.700 -0.299 0.000 0.787 60 I N 0.408 120.597 120.570 -0.636 0.000 2.113 60 I HA -0.212 3.958 4.170 0.000 0.000 0.238 60 I C 2.791 178.681 176.117 -0.379 0.000 1.070 60 I CA 2.474 63.367 61.300 -0.677 0.000 1.332 60 I CB -1.413 36.169 38.000 -0.697 0.000 1.044 60 I HN 0.103 nan 8.210 nan 0.000 0.402 61 T N 0.269 114.657 114.554 -0.278 0.000 2.737 61 T HA -0.275 4.075 4.350 0.000 0.000 0.269 61 T C 1.818 176.445 174.700 -0.120 0.000 1.040 61 T CA 1.751 63.754 62.100 -0.163 0.000 1.142 61 T CB -0.604 68.186 68.868 -0.130 0.000 0.861 61 T HN 0.481 nan 8.240 nan 0.000 0.456 62 K N 1.584 121.907 120.400 -0.128 0.000 2.044 62 K HA -0.088 4.232 4.320 0.000 0.000 0.210 62 K C 2.350 178.919 176.600 -0.052 0.000 1.049 62 K CA 1.798 58.036 56.287 -0.082 0.000 0.927 62 K CB -0.800 31.657 32.500 -0.072 0.000 0.713 62 K HN 0.422 nan 8.250 nan 0.000 0.443 63 L N 1.829 123.020 121.223 -0.053 0.000 2.376 63 L HA -0.056 4.284 4.340 0.000 0.000 0.219 63 L C 2.627 179.563 176.870 0.109 0.000 1.133 63 L CA 1.376 56.234 54.840 0.030 0.000 0.816 63 L CB -0.662 41.403 42.059 0.010 0.000 0.933 63 L HN 0.570 nan 8.230 nan 0.000 0.449 64 T N -3.617 110.952 114.554 0.025 0.000 3.044 64 T HA 0.116 4.466 4.350 0.000 0.000 0.255 64 T C 2.022 176.739 174.700 0.028 0.000 1.073 64 T CA 0.552 62.706 62.100 0.091 0.000 1.125 64 T CB 0.073 68.938 68.868 -0.006 0.000 0.908 64 T HN 0.200 nan 8.240 nan 0.000 0.480 65 A N 3.595 126.379 122.820 -0.059 0.000 1.909 65 A HA -0.081 4.239 4.320 0.000 0.000 0.221 65 A C 0.574 178.034 177.584 -0.206 0.000 1.223 65 A CA 1.938 53.908 52.037 -0.110 0.000 0.658 65 A CB -1.781 17.157 19.000 -0.104 0.000 0.831 65 A HN 0.619 nan 8.150 nan 0.000 0.462 66 P HA 0.028 nan 4.420 nan 0.000 0.242 66 P C -0.732 176.090 177.300 -0.796 0.000 1.197 66 P CA 0.666 63.370 63.100 -0.660 0.000 0.765 66 P CB -0.163 31.033 31.700 -0.840 0.000 0.936 67 Y N 0.061 120.360 120.300 -0.001 0.000 2.446 67 Y HA 0.408 4.958 4.550 0.000 0.000 0.345 67 Y C 1.687 177.598 175.900 0.019 0.000 0.984 67 Y CA -1.179 56.931 58.100 0.017 0.000 1.058 67 Y CB 1.455 39.934 38.460 0.032 0.000 1.220 67 Y HN -0.238 nan 8.280 nan 0.000 0.455 68 R N 1.080 121.681 120.500 0.168 0.000 2.388 68 R HA 0.186 4.526 4.340 0.000 0.000 0.247 68 R C -0.681 175.715 176.300 0.160 0.000 0.931 68 R CA 0.195 56.360 56.100 0.108 0.000 1.082 68 R CB 0.229 30.566 30.300 0.062 0.000 1.135 68 R HN 0.707 nan 8.270 nan 0.000 0.525 69 H N 0.140 119.256 119.070 0.077 0.000 3.128 69 H HA 0.509 5.065 4.556 0.000 0.000 0.336 69 H C -2.201 173.153 175.328 0.042 0.000 1.026 69 H CA -0.314 55.761 56.048 0.045 0.000 1.376 69 H CB 2.023 31.804 29.762 0.032 0.000 1.882 69 H HN 0.221 nan 8.280 nan 0.000 0.479 70 A N 5.478 128.210 122.820 -0.146 0.000 2.512 70 A HA 0.309 4.629 4.320 0.000 0.000 0.290 70 A C -0.916 176.605 177.584 -0.103 0.000 1.041 70 A CA -0.737 51.274 52.037 -0.044 0.000 0.911 70 A CB 0.979 19.989 19.000 0.018 0.000 1.407 70 A HN 0.733 nan 8.150 nan 0.000 0.398 71 Q N 3.043 122.797 119.800 -0.077 0.000 2.235 71 Q HA 0.769 5.109 4.340 0.000 0.000 0.250 71 Q C -0.421 175.585 176.000 0.010 0.000 0.909 71 Q CA -0.616 55.163 55.803 -0.039 0.000 0.910 71 Q CB 1.321 30.047 28.738 -0.021 0.000 1.223 71 Q HN 0.633 nan 8.270 nan 0.000 0.432 72 I N 2.094 122.677 120.570 0.021 0.000 3.060 72 I HA -0.044 4.126 4.170 0.000 0.000 0.285 72 I C 0.548 176.687 176.117 0.036 0.000 1.190 72 I CA -0.192 61.142 61.300 0.058 0.000 1.363 72 I CB 0.950 38.984 38.000 0.057 0.000 1.396 72 I HN 0.672 nan 8.210 nan 0.000 0.607 73 V N 1.429 121.370 119.914 0.045 0.000 3.134 73 V HA 0.112 4.232 4.120 0.000 0.000 0.222 73 V C -0.026 176.062 176.094 -0.010 0.000 1.247 73 V CA 0.223 62.532 62.300 0.015 0.000 1.281 73 V CB 0.070 31.905 31.823 0.020 0.000 1.169 73 V HN 0.874 nan 8.190 nan 0.000 0.512 74 E N -0.235 119.957 120.200 -0.012 0.000 2.343 74 E HA 0.651 5.001 4.350 0.000 0.000 0.270 74 E C -1.404 175.154 176.600 -0.071 0.000 0.895 74 E CA -0.653 55.716 56.400 -0.051 0.000 0.767 74 E CB 2.464 32.133 29.700 -0.052 0.000 1.248 74 E HN 0.254 nan 8.360 nan 0.000 0.440 75 C N 1.845 121.082 119.300 -0.105 0.000 2.891 75 C HA 0.539 4.999 4.460 0.000 0.000 0.342 75 C C -1.631 173.319 174.990 -0.068 0.000 1.126 75 C CA -0.510 58.444 59.018 -0.107 0.000 1.322 75 C CB 0.840 28.501 27.740 -0.131 0.000 1.763 75 C HN 0.848 nan 8.230 nan 0.000 0.491 76 K N 3.690 124.090 120.400 -0.001 0.000 2.345 76 K HA 0.720 5.040 4.320 0.000 0.000 0.255 76 K C -0.584 176.144 176.600 0.212 0.000 0.934 76 K CA -0.195 56.140 56.287 0.081 0.000 0.801 76 K CB 2.008 34.507 32.500 -0.001 0.000 1.137 76 K HN 0.806 nan 8.250 nan 0.000 0.424 77 A N 4.871 127.910 122.820 0.365 0.000 2.253 77 A HA 0.506 4.826 4.320 0.000 0.000 0.316 77 A C -0.407 177.238 177.584 0.100 0.000 1.327 77 A CA -0.566 51.639 52.037 0.281 0.000 0.917 77 A CB -0.219 18.935 19.000 0.257 0.000 1.162 77 A HN 0.701 nan 8.150 nan 0.000 0.535 78 I N 2.272 122.854 120.570 0.021 0.000 2.530 78 I HA 0.400 4.570 4.170 0.000 0.000 0.297 78 I C -0.562 175.550 176.117 -0.008 0.000 1.011 78 I CA -0.582 60.712 61.300 -0.010 0.000 1.107 78 I CB 2.029 40.012 38.000 -0.028 0.000 1.285 78 I HN 0.467 nan 8.210 nan 0.000 0.436 79 L N 5.023 126.234 121.223 -0.020 0.000 2.305 79 L HA 0.637 4.977 4.340 0.000 0.000 0.284 79 L C 0.083 176.948 176.870 -0.009 0.000 1.013 79 L CA -0.094 54.755 54.840 0.015 0.000 0.819 79 L CB 1.713 43.767 42.059 -0.007 0.000 1.227 79 L HN 0.813 nan 8.230 nan 0.000 0.417 80 T N 4.262 118.831 114.554 0.026 0.000 2.815 80 T HA 0.638 4.988 4.350 0.000 0.000 0.289 80 T C -2.571 172.148 174.700 0.032 0.000 1.000 80 T CA -1.717 60.388 62.100 0.010 0.000 0.958 80 T CB 1.171 70.040 68.868 0.001 0.000 0.944 80 T HN 0.169 nan 8.240 nan 0.000 0.442 81 P HA 0.447 nan 4.420 nan 0.000 0.281 81 P C -0.196 177.114 177.300 0.017 0.000 1.249 81 P CA -0.198 62.915 63.100 0.022 0.000 0.810 81 P CB 1.274 32.975 31.700 0.001 0.000 1.008 82 T N -2.345 112.223 114.554 0.023 0.000 2.949 82 T HA 0.276 4.626 4.350 0.000 0.000 0.287 82 T C 1.018 175.725 174.700 0.010 0.000 1.034 82 T CA -0.499 61.610 62.100 0.016 0.000 1.018 82 T CB 0.445 69.324 68.868 0.020 0.000 1.135 82 T HN 0.318 nan 8.240 nan 0.000 0.532 83 D N 0.809 121.213 120.400 0.007 0.000 2.190 83 D HA -0.153 4.487 4.640 0.000 0.000 0.200 83 D C 1.866 178.168 176.300 0.005 0.000 0.992 83 D CA 0.818 54.820 54.000 0.004 0.000 0.854 83 D CB -0.712 40.090 40.800 0.003 0.000 0.936 83 D HN 0.301 nan 8.370 nan 0.000 0.462 84 L N 0.980 122.208 121.223 0.009 0.000 2.081 84 L HA -0.107 4.233 4.340 0.000 0.000 0.212 84 L C 2.683 179.558 176.870 0.009 0.000 1.080 84 L CA 1.663 56.509 54.840 0.010 0.000 0.754 84 L CB -1.201 40.867 42.059 0.016 0.000 0.893 84 L HN 0.172 nan 8.230 nan 0.000 0.433 85 A N -1.054 121.772 122.820 0.010 0.000 1.986 85 A HA -0.174 4.146 4.320 0.000 0.000 0.220 85 A C 2.352 179.934 177.584 -0.004 0.000 1.171 85 A CA 1.950 53.989 52.037 0.004 0.000 0.640 85 A CB -0.863 18.139 19.000 0.004 0.000 0.811 85 A HN 0.244 nan 8.150 nan 0.000 0.451 86 V N 0.774 120.687 119.914 -0.002 0.000 2.221 86 V HA -0.262 3.858 4.120 0.000 0.000 0.242 86 V C 2.977 179.068 176.094 -0.004 0.000 1.041 86 V CA 2.450 64.748 62.300 -0.004 0.000 0.995 86 V CB -1.296 30.525 31.823 -0.003 0.000 0.635 86 V HN 0.790 nan 8.190 nan 0.000 0.448 87 S N 0.375 116.073 115.700 -0.002 0.000 2.387 87 S HA -0.174 4.296 4.470 0.000 0.000 0.230 87 S C 0.745 175.343 174.600 -0.003 0.000 1.035 87 S CA 1.657 59.856 58.200 -0.002 0.000 1.014 87 S CB -0.513 62.687 63.200 -0.000 0.000 0.836 87 S HN 0.720 nan 8.310 nan 0.000 0.466 88 N N 1.581 120.279 118.700 -0.003 0.000 2.594 88 N HA 0.451 5.191 4.740 0.000 0.000 0.280 88 N C -3.276 172.228 175.510 -0.011 0.000 1.156 88 N CA -1.305 51.741 53.050 -0.006 0.000 0.831 88 N CB 2.179 40.665 38.487 -0.002 0.000 1.379 88 N HN 0.106 nan 8.380 nan 0.000 0.536 89 P HA 0.048 nan 4.420 nan 0.000 0.269 89 P C -1.137 176.134 177.300 -0.049 0.000 1.217 89 P CA -0.215 62.865 63.100 -0.033 0.000 0.783 89 P CB 0.715 32.394 31.700 -0.035 0.000 0.898 90 L N 2.092 123.269 121.223 -0.077 0.000 2.505 90 L HA 0.379 4.719 4.340 0.000 0.000 0.266 90 L C -0.915 175.826 176.870 -0.215 0.000 0.954 90 L CA -0.361 54.401 54.840 -0.130 0.000 0.852 90 L CB 1.726 43.732 42.059 -0.088 0.000 1.282 90 L HN 0.454 nan 8.230 nan 0.000 0.403 91 T N 2.021 116.395 114.554 -0.300 0.000 2.795 91 T HA 0.740 5.090 4.350 0.000 0.000 0.282 91 T C -0.195 174.137 174.700 -0.613 0.000 0.980 91 T CA -0.630 61.229 62.100 -0.402 0.000 1.012 91 T CB 1.682 70.279 68.868 -0.452 0.000 0.936 91 T HN 0.310 nan 8.240 nan 0.000 0.457 92 V N 3.426 123.013 119.914 -0.544 0.000 2.555 92 V HA 0.389 4.509 4.120 0.000 0.000 0.302 92 V C -1.091 174.789 176.094 -0.357 0.000 1.038 92 V CA -1.075 60.881 62.300 -0.573 0.000 0.887 92 V CB 1.221 32.684 31.823 -0.601 0.000 0.991 92 V HN 0.849 nan 8.190 nan 0.000 0.434 93 Y N 4.340 124.495 120.300 -0.242 0.000 2.944 93 Y HA 0.561 5.111 4.550 0.000 0.000 0.335 93 Y C -0.055 175.736 175.900 -0.182 0.000 1.075 93 Y CA -1.311 56.647 58.100 -0.237 0.000 1.240 93 Y CB 0.431 38.790 38.460 -0.169 0.000 1.167 93 Y HN 0.432 nan 8.280 nan 0.000 0.555 94 L N 1.847 123.043 121.223 -0.045 0.000 2.472 94 L HA 0.687 5.027 4.340 0.000 0.000 0.260 94 L C 0.237 177.057 176.870 -0.082 0.000 1.209 94 L CA -0.247 54.556 54.840 -0.061 0.000 0.817 94 L CB 0.560 42.616 42.059 -0.004 0.000 1.106 94 L HN 0.564 nan 8.230 nan 0.000 0.479 95 A N 0.670 123.406 122.820 -0.141 0.000 2.590 95 A HA 0.407 4.727 4.320 0.000 0.000 0.309 95 A C -2.089 175.454 177.584 -0.068 0.000 1.039 95 A CA -0.737 51.267 52.037 -0.056 0.000 0.824 95 A CB -0.273 18.723 19.000 -0.008 0.000 1.247 95 A HN 0.541 nan 8.150 nan 0.000 0.394 96 W N 2.173 123.515 121.300 0.070 0.000 2.391 96 W HA 0.584 5.244 4.660 0.000 0.000 0.311 96 W C 0.116 176.673 176.519 0.064 0.000 1.087 96 W CA -0.425 56.963 57.345 0.071 0.000 1.209 96 W CB 2.214 31.716 29.460 0.070 0.000 1.273 96 W HN 1.009 nan 8.180 nan 0.000 0.482 97 V N 1.878 121.997 119.914 0.341 0.000 3.147 97 V HA 0.662 4.782 4.120 0.000 0.000 0.306 97 V C -2.602 173.594 176.094 0.169 0.000 1.209 97 V CA -3.104 59.319 62.300 0.203 0.000 1.023 97 V CB 1.853 33.758 31.823 0.138 0.000 1.059 97 V HN 0.298 nan 8.190 nan 0.000 0.435 98 P HA 0.243 nan 4.420 nan 0.000 0.274 98 P C 0.791 178.135 177.300 0.074 0.000 1.246 98 P CA 0.437 63.581 63.100 0.074 0.000 0.795 98 P CB 1.317 33.037 31.700 0.033 0.000 1.006 99 A N 2.083 124.942 122.820 0.065 0.000 2.084 99 A HA -0.229 4.091 4.320 0.000 0.000 0.221 99 A C 1.578 179.192 177.584 0.050 0.000 1.161 99 A CA 1.918 53.994 52.037 0.064 0.000 0.653 99 A CB -1.343 17.695 19.000 0.063 0.000 0.802 99 A HN 0.584 nan 8.150 nan 0.000 0.457 100 N N -0.271 118.452 118.700 0.039 0.000 2.416 100 N HA 0.038 4.778 4.740 0.000 0.000 0.177 100 N C 0.695 176.223 175.510 0.029 0.000 1.036 100 N CA 0.681 53.749 53.050 0.029 0.000 0.901 100 N CB -0.262 38.235 38.487 0.018 0.000 0.976 100 N HN 0.245 nan 8.380 nan 0.000 0.444 101 S N 2.364 118.087 115.700 0.038 0.000 2.509 101 S HA 0.074 4.544 4.470 0.000 0.000 0.287 101 S C -1.196 173.424 174.600 0.034 0.000 1.248 101 S CA -1.210 57.012 58.200 0.037 0.000 1.089 101 S CB 0.502 63.732 63.200 0.051 0.000 0.900 101 S HN 0.172 nan 8.310 nan 0.000 0.496 102 P HA 0.024 nan 4.420 nan 0.000 0.228 102 P C 0.277 177.591 177.300 0.022 0.000 1.151 102 P CA 0.231 63.345 63.100 0.022 0.000 0.770 102 P CB -0.289 31.420 31.700 0.015 0.000 0.786 103 A N 1.383 124.217 122.820 0.024 0.000 2.591 103 A HA 0.164 4.484 4.320 0.000 0.000 0.244 103 A C 0.902 178.500 177.584 0.022 0.000 1.031 103 A CA 0.636 52.686 52.037 0.021 0.000 0.767 103 A CB -0.653 18.362 19.000 0.026 0.000 0.942 103 A HN 0.415 nan 8.150 nan 0.000 0.514 104 T N 1.150 115.713 114.554 0.016 0.000 2.934 104 T HA 0.560 4.910 4.350 0.000 0.000 0.283 104 T C -1.833 172.879 174.700 0.020 0.000 1.005 104 T CA -1.720 60.392 62.100 0.020 0.000 1.041 104 T CB 1.346 70.224 68.868 0.016 0.000 1.042 104 T HN 0.285 nan 8.240 nan 0.000 0.505 105 P HA -0.193 nan 4.420 nan 0.000 0.216 105 P C 1.957 179.285 177.300 0.046 0.000 1.157 105 P CA 2.120 65.245 63.100 0.042 0.000 0.880 105 P CB -0.317 31.416 31.700 0.056 0.000 0.791 106 T N -2.544 112.035 114.554 0.042 0.000 2.720 106 T HA -0.251 4.099 4.350 0.000 0.000 0.268 106 T C 1.846 176.530 174.700 -0.025 0.000 1.037 106 T CA 1.306 63.429 62.100 0.039 0.000 1.144 106 T CB -1.337 67.550 68.868 0.031 0.000 0.864 106 T HN 0.209 nan 8.240 nan 0.000 0.444 107 Q N 0.936 120.718 119.800 -0.030 0.000 2.297 107 Q HA 0.021 4.361 4.340 0.000 0.000 0.208 107 Q C 2.896 178.836 176.000 -0.100 0.000 0.981 107 Q CA 1.513 57.281 55.803 -0.057 0.000 0.876 107 Q CB -1.304 27.417 28.738 -0.028 0.000 0.921 107 Q HN 0.806 nan 8.270 nan 0.000 0.446 108 I N 0.763 121.276 120.570 -0.094 0.000 2.753 108 I HA -0.443 3.727 4.170 0.000 0.000 0.221 108 I C 2.256 178.257 176.117 -0.195 0.000 0.889 108 I CA 2.578 63.803 61.300 -0.124 0.000 1.200 108 I CB -1.793 36.138 38.000 -0.115 0.000 0.924 108 I HN 0.312 nan 8.210 nan 0.000 0.375 109 L N 0.086 121.102 121.223 -0.345 0.000 1.991 109 L HA -0.293 4.047 4.340 0.000 0.000 0.221 109 L C 2.585 179.348 176.870 -0.179 0.000 1.079 109 L CA 2.643 57.280 54.840 -0.339 0.000 0.778 109 L CB -0.787 41.029 42.059 -0.406 0.000 0.893 109 L HN 0.798 nan 8.230 nan 0.000 0.437 110 R N 0.382 120.805 120.500 -0.127 0.000 3.298 110 R HA 0.181 4.521 4.340 0.000 0.000 0.249 110 R C -0.841 175.447 176.300 -0.021 0.000 1.563 110 R CA -0.054 56.007 56.100 -0.064 0.000 1.378 110 R CB -0.410 29.859 30.300 -0.052 0.000 1.250 110 R HN 0.154 nan 8.270 nan 0.000 0.580 111 V N 2.701 122.607 119.914 -0.014 0.000 2.383 111 V HA 0.055 4.175 4.120 0.000 0.000 0.264 111 V C 0.076 176.239 176.094 0.115 0.000 1.001 111 V CA -0.983 61.345 62.300 0.046 0.000 0.828 111 V CB -0.560 31.281 31.823 0.031 0.000 1.069 111 V HN 0.446 nan 8.190 nan 0.000 0.451 112 Y N 4.206 124.494 120.300 -0.021 0.000 2.625 112 Y HA -0.479 4.071 4.550 0.000 0.000 0.485 112 Y C 2.097 177.993 175.900 -0.007 0.000 0.969 112 Y CA 2.632 60.727 58.100 -0.009 0.000 3.225 112 Y CB -1.337 37.126 38.460 0.006 0.000 0.964 112 Y HN 0.537 nan 8.280 nan 0.000 0.585 113 G N 0.590 109.352 108.800 -0.063 0.000 2.985 113 G HA2 0.333 4.293 3.960 0.000 0.000 0.209 113 G HA3 0.333 4.293 3.960 0.000 0.000 0.209 113 G C 0.789 175.646 174.900 -0.071 0.000 1.165 113 G CA 0.352 45.364 45.100 -0.147 0.000 0.776 113 G HN 0.877 nan 8.290 nan 0.000 0.541 114 G N -0.317 108.445 108.800 -0.065 0.000 2.391 114 G HA2 0.391 4.351 3.960 0.000 0.000 0.234 114 G HA3 0.391 4.351 3.960 0.000 0.000 0.234 114 G C -0.266 174.537 174.900 -0.161 0.000 1.284 114 G CA -0.062 44.978 45.100 -0.100 0.000 0.873 114 G HN 0.415 nan 8.290 nan 0.000 0.549 115 Q N -0.498 119.170 119.800 -0.220 0.000 2.451 115 Q HA 0.593 4.934 4.340 0.000 0.000 0.281 115 Q C -0.689 174.966 176.000 -0.575 0.000 1.099 115 Q CA -0.722 54.840 55.803 -0.402 0.000 0.806 115 Q CB 2.483 30.974 28.738 -0.412 0.000 1.419 115 Q HN 0.555 nan 8.270 nan 0.000 0.427 116 S N 0.829 116.136 115.700 -0.656 0.000 2.519 116 S HA 0.755 5.225 4.470 0.000 0.000 0.309 116 S C -1.752 172.447 174.600 -0.668 0.000 1.100 116 S CA -0.449 57.507 58.200 -0.407 0.000 1.059 116 S CB 0.400 63.602 63.200 0.003 0.000 1.008 116 S HN 0.376 nan 8.310 nan 0.000 0.478 117 F N 4.266 124.189 119.950 -0.045 0.000 2.507 117 F HA 0.434 4.961 4.527 0.000 0.000 0.328 117 F C 0.944 176.666 175.800 -0.129 0.000 1.136 117 F CA -1.145 56.805 58.000 -0.083 0.000 0.930 117 F CB 1.036 39.979 39.000 -0.094 0.000 1.166 117 F HN 0.353 nan 8.300 nan 0.000 0.436 118 V N 2.533 122.506 119.914 0.099 0.000 2.221 118 V HA -0.125 3.995 4.120 0.000 0.000 0.242 118 V C 0.624 176.709 176.094 -0.015 0.000 1.041 118 V CA 0.751 63.055 62.300 0.006 0.000 0.995 118 V CB -0.578 31.254 31.823 0.015 0.000 0.635 118 V HN 0.672 nan 8.190 nan 0.000 0.448 119 L N -0.733 120.491 121.223 0.002 0.000 2.041 119 L HA 0.047 4.387 4.340 0.000 0.000 0.469 119 L C 0.466 177.323 176.870 -0.021 0.000 1.003 119 L CA 0.169 54.998 54.840 -0.017 0.000 1.241 119 L CB -1.982 40.058 42.059 -0.032 0.000 1.215 119 L HN 0.772 nan 8.230 nan 0.000 0.624 120 G N 1.469 110.260 108.800 -0.016 0.000 2.525 120 G HA2 0.356 4.316 3.960 0.000 0.000 0.248 120 G HA3 0.356 4.316 3.960 0.000 0.000 0.248 120 G C 1.044 175.937 174.900 -0.012 0.000 1.238 120 G CA 0.516 45.608 45.100 -0.013 0.000 0.926 120 G HN 2.677 nan 8.290 nan 0.000 0.574 121 G N -1.794 106.999 108.800 -0.012 0.000 2.552 121 G HA2 0.291 4.251 3.960 0.000 0.000 0.267 121 G HA3 0.291 4.251 3.960 0.000 0.000 0.267 121 G C 1.129 176.024 174.900 -0.008 0.000 1.174 121 G CA 2.795 47.889 45.100 -0.010 0.000 0.955 121 G HN 2.707 nan 8.290 nan 0.000 0.546 122 A N -2.599 120.217 122.820 -0.007 0.000 1.704 122 A HA 0.565 4.885 4.320 0.000 0.000 0.205 122 A C 2.164 179.744 177.584 -0.006 0.000 1.837 122 A CA 1.313 53.347 52.037 -0.006 0.000 1.364 122 A CB -0.108 18.889 19.000 -0.005 0.000 1.377 122 A HN 0.938 nan 8.150 nan 0.000 0.390 123 I N 1.897 122.464 120.570 -0.005 0.000 2.194 123 I HA -0.139 4.031 4.170 0.000 0.000 0.246 123 I C 0.777 176.891 176.117 -0.005 0.000 1.093 123 I CA 1.228 62.525 61.300 -0.004 0.000 1.355 123 I CB -1.598 36.400 38.000 -0.003 0.000 1.046 123 I HN 0.143 nan 8.210 nan 0.000 0.413 124 S N 1.205 116.902 115.700 -0.006 0.000 2.528 124 S HA 0.381 4.851 4.470 0.000 0.000 0.277 124 S C 1.250 175.844 174.600 -0.010 0.000 1.297 124 S CA 0.057 58.253 58.200 -0.007 0.000 1.052 124 S CB 1.746 64.941 63.200 -0.008 0.000 0.917 124 S HN 0.396 nan 8.310 nan 0.000 0.492 125 A N 3.115 125.928 122.820 -0.012 0.000 2.119 125 A HA 0.504 4.824 4.320 0.000 0.000 0.217 125 A C 1.090 178.664 177.584 -0.016 0.000 1.153 125 A CA 0.537 52.566 52.037 -0.013 0.000 0.692 125 A CB -1.004 17.988 19.000 -0.014 0.000 0.799 125 A HN 1.888 nan 8.150 nan 0.000 0.458 126 A N -0.847 121.962 122.820 -0.019 0.000 1.426 126 A HA 0.002 4.322 4.320 0.000 0.000 0.176 126 A C 0.040 177.607 177.584 -0.028 0.000 1.222 126 A CA 1.192 53.216 52.037 -0.023 0.000 0.603 126 A CB -0.769 18.221 19.000 -0.017 0.000 1.101 126 A HN 0.378 nan 8.150 nan 0.000 0.155 127 K N 0.197 120.573 120.400 -0.041 0.000 2.305 127 K HA 0.746 5.066 4.320 0.000 0.000 0.268 127 K C 0.284 176.846 176.600 -0.063 0.000 1.034 127 K CA 0.065 56.325 56.287 -0.045 0.000 0.879 127 K CB 0.849 33.322 32.500 -0.044 0.000 1.506 127 K HN 1.112 nan 8.250 nan 0.000 0.425 128 T N -0.434 114.083 114.554 -0.061 0.000 2.919 128 T HA 0.575 4.925 4.350 0.000 0.000 0.302 128 T C 0.655 175.285 174.700 -0.116 0.000 1.031 128 T CA -0.295 61.760 62.100 -0.074 0.000 1.127 128 T CB 0.035 68.870 68.868 -0.054 0.000 0.952 128 T HN 0.326 nan 8.240 nan 0.000 0.540 129 I N 1.774 122.251 120.570 -0.154 0.000 2.533 129 I HA 0.369 4.539 4.170 0.000 0.000 0.290 129 I C -0.189 175.820 176.117 -0.181 0.000 1.056 129 I CA -0.876 60.280 61.300 -0.240 0.000 1.057 129 I CB 2.409 40.123 38.000 -0.476 0.000 1.240 129 I HN 0.718 nan 8.210 nan 0.000 0.423 130 E N 5.072 125.190 120.200 -0.136 0.000 2.212 130 E HA 0.651 5.001 4.350 0.000 0.000 0.268 130 E C -1.380 175.213 176.600 -0.012 0.000 0.902 130 E CA -0.834 55.536 56.400 -0.050 0.000 0.779 130 E CB 3.231 32.917 29.700 -0.024 0.000 1.172 130 E HN 0.192 nan 8.360 nan 0.000 0.409 131 V N 3.670 123.638 119.914 0.089 0.000 2.447 131 V HA 0.284 4.404 4.120 0.000 0.000 0.292 131 V C -2.350 173.940 176.094 0.327 0.000 1.021 131 V CA -1.891 60.522 62.300 0.188 0.000 0.850 131 V CB 1.570 33.524 31.823 0.218 0.000 1.005 131 V HN 0.594 nan 8.190 nan 0.000 0.426 132 P HA 0.073 nan 4.420 nan 0.000 0.271 132 P C -0.280 177.054 177.300 0.056 0.000 1.226 132 P CA -0.178 63.010 63.100 0.147 0.000 0.765 132 P CB 1.302 33.037 31.700 0.059 0.000 0.835 133 L N 4.371 125.412 121.223 -0.305 0.000 2.515 133 L HA 0.121 4.461 4.340 0.000 0.000 0.281 133 L C 0.268 176.833 176.870 -0.509 0.000 1.131 133 L CA 0.216 54.368 54.840 -1.146 0.000 0.905 133 L CB -0.895 40.291 42.059 -1.456 0.000 1.246 133 L HN 0.349 nan 8.230 nan 0.000 0.463 134 N N 5.306 123.818 118.700 -0.314 0.000 2.498 134 N HA -0.011 4.729 4.740 0.000 0.000 0.277 134 N C 1.499 176.919 175.510 -0.150 0.000 1.208 134 N CA -0.167 52.802 53.050 -0.136 0.000 1.029 134 N CB 0.149 38.626 38.487 -0.017 0.000 1.403 134 N HN 0.749 nan 8.380 nan 0.000 0.500 135 L N -0.603 120.522 121.223 -0.163 0.000 2.351 135 L HA -0.043 4.297 4.340 0.000 0.000 0.220 135 L C 0.404 177.226 176.870 -0.081 0.000 1.127 135 L CA 1.415 56.177 54.840 -0.131 0.000 0.786 135 L CB -0.101 41.894 42.059 -0.105 0.000 0.914 135 L HN 0.132 nan 8.230 nan 0.000 0.443 136 D N -0.067 120.298 120.400 -0.058 0.000 2.340 136 D HA 0.036 4.676 4.640 0.000 0.000 0.220 136 D C 1.201 177.482 176.300 -0.030 0.000 1.039 136 D CA 0.440 54.417 54.000 -0.039 0.000 0.866 136 D CB 0.556 41.341 40.800 -0.025 0.000 0.913 136 D HN 0.344 nan 8.370 nan 0.000 0.523 137 S N -0.114 115.569 115.700 -0.028 0.000 2.601 137 S HA 0.220 4.690 4.470 0.000 0.000 0.244 137 S C 0.211 174.800 174.600 -0.018 0.000 1.001 137 S CA -0.438 57.757 58.200 -0.008 0.000 0.984 137 S CB 0.647 63.865 63.200 0.030 0.000 0.842 137 S HN 0.143 nan 8.310 nan 0.000 0.474 138 V N -1.859 118.028 119.914 -0.045 0.000 3.258 138 V HA 0.569 4.689 4.120 0.000 0.000 0.299 138 V C -1.516 174.523 176.094 -0.092 0.000 1.376 138 V CA -1.516 60.749 62.300 -0.058 0.000 1.063 138 V CB 1.331 33.127 31.823 -0.046 0.000 1.103 138 V HN -0.036 nan 8.190 nan 0.000 0.451 139 N N 1.188 119.811 118.700 -0.127 0.000 2.411 139 N HA 0.380 5.120 4.740 0.000 0.000 0.259 139 N C 0.927 176.377 175.510 -0.099 0.000 1.103 139 N CA -0.066 52.872 53.050 -0.188 0.000 0.954 139 N CB 1.121 39.375 38.487 -0.388 0.000 1.085 139 N HN 0.786 nan 8.380 nan 0.000 0.485 140 R N 2.885 123.341 120.500 -0.074 0.000 2.105 140 R HA -0.026 4.314 4.340 0.000 0.000 0.239 140 R C 0.233 176.526 176.300 -0.012 0.000 1.135 140 R CA 0.953 57.028 56.100 -0.041 0.000 0.967 140 R CB 0.095 30.376 30.300 -0.032 0.000 0.861 140 R HN 0.529 nan 8.270 nan 0.000 0.442 141 M N 0.962 120.567 119.600 0.008 0.000 2.248 141 M HA -0.046 4.434 4.480 0.000 0.000 0.337 141 M C 0.738 177.088 176.300 0.084 0.000 1.121 141 M CA 0.307 55.631 55.300 0.040 0.000 1.155 141 M CB 0.940 33.609 32.600 0.114 0.000 1.514 141 M HN 0.113 nan 8.290 nan 0.000 0.452 142 L N 1.524 122.764 121.223 0.027 0.000 2.586 142 L HA 0.293 4.633 4.340 0.000 0.000 0.204 142 L C 0.418 177.290 176.870 0.003 0.000 1.053 142 L CA 1.183 56.041 54.840 0.029 0.000 0.856 142 L CB 0.037 42.093 42.059 -0.004 0.000 1.192 142 L HN 0.599 nan 8.230 nan 0.000 0.484 143 K N 0.150 120.528 120.400 -0.037 0.000 2.502 143 K HA 0.445 4.766 4.320 0.000 0.000 0.254 143 K C -1.638 174.909 176.600 -0.088 0.000 0.947 143 K CA -0.271 55.987 56.287 -0.048 0.000 0.834 143 K CB 1.428 33.921 32.500 -0.012 0.000 1.112 143 K HN 0.000 nan 8.250 nan 0.000 0.427 144 D N 0.966 121.291 120.400 -0.125 0.000 2.609 144 D HA 0.201 4.841 4.640 0.000 0.000 0.239 144 D C 0.437 176.657 176.300 -0.134 0.000 1.229 144 D CA -0.499 53.419 54.000 -0.136 0.000 0.808 144 D CB 1.796 42.469 40.800 -0.210 0.000 1.448 144 D HN 0.285 nan 8.370 nan 0.000 0.433 145 S N -0.137 115.526 115.700 -0.062 0.000 2.399 145 S HA -0.121 4.349 4.470 0.000 0.000 0.235 145 S C 0.842 175.369 174.600 -0.121 0.000 1.063 145 S CA 0.869 59.034 58.200 -0.058 0.000 1.070 145 S CB -0.187 63.004 63.200 -0.015 0.000 0.904 145 S HN 0.383 nan 8.310 nan 0.000 0.456 146 V N 2.373 122.158 119.914 -0.215 0.000 2.357 146 V HA 0.302 4.422 4.120 0.000 0.000 0.284 146 V C 0.108 175.850 176.094 -0.587 0.000 1.018 146 V CA -0.519 61.601 62.300 -0.301 0.000 0.841 146 V CB 1.403 33.077 31.823 -0.250 0.000 0.991 146 V HN 0.181 nan 8.190 nan 0.000 0.437 147 T N 5.851 120.173 114.554 -0.386 0.000 2.909 147 T HA 0.665 5.015 4.350 0.000 0.000 0.289 147 T C -0.625 173.922 174.700 -0.255 0.000 1.005 147 T CA 0.010 61.893 62.100 -0.362 0.000 1.084 147 T CB 0.780 69.565 68.868 -0.138 0.000 0.975 147 T HN 0.682 nan 8.240 nan 0.000 0.509 148 Y N -1.423 118.875 120.300 -0.004 0.000 2.905 148 Y HA 0.680 5.230 4.550 0.000 0.000 0.322 148 Y C 0.193 176.096 175.900 0.004 0.000 1.455 148 Y CA -1.662 56.438 58.100 0.000 0.000 1.083 148 Y CB -0.239 38.220 38.460 -0.001 0.000 1.473 148 Y HN 0.654 nan 8.280 nan 0.000 0.449 149 T N -2.944 111.734 114.554 0.207 0.000 2.849 149 T HA 0.476 4.826 4.350 0.000 0.000 0.272 149 T C -0.564 174.124 174.700 -0.019 0.000 1.046 149 T CA 0.210 62.361 62.100 0.083 0.000 0.983 149 T CB 0.573 69.474 68.868 0.055 0.000 1.721 149 T HN 0.646 nan 8.240 nan 0.000 0.594 150 D N -0.573 119.816 120.400 -0.018 0.000 2.946 150 D HA -0.125 4.515 4.640 0.000 0.000 0.202 150 D C -0.032 176.248 176.300 -0.034 0.000 1.068 150 D CA 1.357 55.327 54.000 -0.050 0.000 1.011 150 D CB -2.019 38.702 40.800 -0.132 0.000 1.105 150 D HN 0.688 nan 8.370 nan 0.000 0.425 151 T N 1.831 116.391 114.554 0.009 0.000 2.900 151 T HA 0.300 4.650 4.350 0.000 0.000 0.307 151 T C -2.231 172.512 174.700 0.071 0.000 1.065 151 T CA -0.708 61.417 62.100 0.042 0.000 1.105 151 T CB 1.086 70.005 68.868 0.085 0.000 0.979 151 T HN -0.003 nan 8.240 nan 0.000 0.544 152 P HA 0.303 nan 4.420 nan 0.000 0.266 152 P C -0.799 176.668 177.300 0.278 0.000 1.215 152 P CA -0.046 63.137 63.100 0.138 0.000 0.763 152 P CB -0.007 31.715 31.700 0.036 0.000 0.806 153 K N 3.706 124.323 120.400 0.360 0.000 2.471 153 K HA 0.461 4.781 4.320 0.000 0.000 0.252 153 K C -1.148 175.674 176.600 0.370 0.000 0.938 153 K CA -0.922 55.562 56.287 0.328 0.000 0.796 153 K CB 1.483 34.098 32.500 0.190 0.000 1.161 153 K HN 0.498 nan 8.250 nan 0.000 0.425 154 L N 3.138 124.462 121.223 0.169 0.000 2.325 154 L HA 0.521 4.861 4.340 0.000 0.000 0.279 154 L C 0.485 177.268 176.870 -0.144 0.000 1.054 154 L CA -0.737 53.926 54.840 -0.295 0.000 0.804 154 L CB 0.942 42.597 42.059 -0.674 0.000 1.200 154 L HN 0.733 nan 8.230 nan 0.000 0.436 155 L N 3.988 125.102 121.223 -0.180 0.000 2.575 155 L HA 0.639 4.979 4.340 0.000 0.000 0.188 155 L C 0.646 177.488 176.870 -0.046 0.000 1.290 155 L CA 0.761 55.562 54.840 -0.066 0.000 2.165 155 L CB -0.919 41.119 42.059 -0.034 0.000 1.984 155 L HN 0.919 nan 8.230 nan 0.000 1.006 156 A N -2.119 120.685 122.820 -0.027 0.000 2.435 156 A HA 0.189 4.509 4.320 0.000 0.000 0.686 156 A C -0.669 176.975 177.584 0.100 0.000 0.138 156 A CA 0.593 52.653 52.037 0.038 0.000 0.024 156 A CB -2.179 16.867 19.000 0.078 0.000 3.974 156 A HN 1.677 nan 8.150 nan 0.000 0.548 157 Y N -1.505 118.847 120.300 0.086 0.000 2.713 157 Y HA 0.982 5.532 4.550 0.000 0.000 0.335 157 Y C 0.170 176.008 175.900 -0.103 0.000 1.222 157 Y CA -0.025 58.129 58.100 0.089 0.000 1.061 157 Y CB 0.639 39.203 38.460 0.174 0.000 1.314 157 Y HN 2.907 nan 8.280 nan 0.000 0.453 158 S N 2.153 117.821 115.700 -0.053 0.000 2.542 158 S HA 0.722 5.192 4.470 0.000 0.000 0.276 158 S C -1.574 172.997 174.600 -0.049 0.000 1.148 158 S CA -1.056 57.043 58.200 -0.169 0.000 0.886 158 S CB 2.058 65.169 63.200 -0.149 0.000 1.109 158 S HN 1.096 nan 8.310 nan 0.000 0.458 159 R N 1.304 121.758 120.500 -0.077 0.000 2.574 159 R HA 0.722 5.062 4.340 0.000 0.000 0.266 159 R C 0.842 177.138 176.300 -0.007 0.000 1.157 159 R CA -0.329 55.760 56.100 -0.018 0.000 1.187 159 R CB -0.172 30.119 30.300 -0.015 0.000 1.179 159 R HN 1.051 nan 8.270 nan 0.000 0.600 160 A N 3.065 125.888 122.820 0.005 0.000 2.546 160 A HA 0.170 4.490 4.320 0.000 0.000 0.243 160 A C -1.723 175.862 177.584 0.001 0.000 1.063 160 A CA -0.733 51.310 52.037 0.009 0.000 0.757 160 A CB -0.727 18.278 19.000 0.009 0.000 0.991 160 A HN 0.378 nan 8.150 nan 0.000 0.503 161 P HA 0.091 nan 4.420 nan 0.000 0.271 161 P C 0.878 178.178 177.300 -0.000 0.000 1.233 161 P CA 0.019 63.121 63.100 0.003 0.000 0.764 161 P CB 0.603 32.312 31.700 0.016 0.000 0.825 162 T N 1.708 116.258 114.554 -0.006 0.000 2.620 162 T HA -0.166 4.184 4.350 0.000 0.000 0.267 162 T C 0.826 175.525 174.700 -0.001 0.000 1.044 162 T CA 1.445 63.542 62.100 -0.005 0.000 1.161 162 T CB -0.512 68.351 68.868 -0.009 0.000 0.862 162 T HN 0.511 nan 8.240 nan 0.000 0.438 163 N N 2.021 120.721 118.700 -0.000 0.000 2.540 163 N HA 0.358 5.098 4.740 0.000 0.000 0.275 163 N C -3.026 172.488 175.510 0.006 0.000 1.053 163 N CA -1.112 51.940 53.050 0.002 0.000 0.876 163 N CB 2.237 40.725 38.487 0.001 0.000 1.284 163 N HN 0.184 nan 8.380 nan 0.000 0.518 164 P HA 0.338 nan 4.420 nan 0.000 0.274 164 P C -0.455 176.851 177.300 0.010 0.000 1.260 164 P CA -0.046 63.061 63.100 0.011 0.000 0.793 164 P CB 0.539 32.245 31.700 0.010 0.000 1.048 165 S N -0.458 115.249 115.700 0.012 0.000 2.560 165 S HA 0.392 4.862 4.470 0.000 0.000 0.283 165 S C -0.003 174.602 174.600 0.008 0.000 1.141 165 S CA -0.643 57.563 58.200 0.010 0.000 0.902 165 S CB 0.725 63.932 63.200 0.012 0.000 1.104 165 S HN 0.068 nan 8.310 nan 0.000 0.454 166 K N 0.960 121.363 120.400 0.005 0.000 2.569 166 K HA 0.372 4.692 4.320 0.000 0.000 0.193 166 K C -0.578 176.022 176.600 0.000 0.000 1.026 166 K CA 0.525 56.813 56.287 0.002 0.000 1.093 166 K CB -0.710 31.791 32.500 0.001 0.000 0.849 166 K HN 0.640 nan 8.250 nan 0.000 0.509 167 I N 0.827 121.399 120.570 0.003 0.000 2.533 167 I HA 0.243 4.413 4.170 0.000 0.000 0.290 167 I C -2.514 173.608 176.117 0.007 0.000 1.056 167 I CA -2.978 58.324 61.300 0.002 0.000 1.057 167 I CB 1.853 39.856 38.000 0.005 0.000 1.240 167 I HN -0.157 nan 8.210 nan 0.000 0.423 168 P HA 0.032 nan 4.420 nan 0.000 0.267 168 P C 0.704 178.029 177.300 0.043 0.000 1.209 168 P CA 0.004 63.113 63.100 0.015 0.000 0.763 168 P CB 0.685 32.375 31.700 -0.016 0.000 0.816 169 T N 1.183 115.779 114.554 0.070 0.000 2.915 169 T HA 0.174 4.524 4.350 0.000 0.000 0.269 169 T C 0.830 175.584 174.700 0.090 0.000 1.071 169 T CA 0.856 62.995 62.100 0.066 0.000 1.132 169 T CB -0.097 68.807 68.868 0.059 0.000 0.878 169 T HN 0.680 nan 8.240 nan 0.000 0.479 170 A N -0.338 122.583 122.820 0.169 0.000 2.586 170 A HA 0.740 5.060 4.320 0.000 0.000 0.290 170 A C -0.913 176.845 177.584 0.291 0.000 1.086 170 A CA -0.462 51.709 52.037 0.224 0.000 0.665 170 A CB 1.402 20.536 19.000 0.222 0.000 1.279 170 A HN 0.495 nan 8.150 nan 0.000 0.423 171 S N -0.138 115.701 115.700 0.232 0.000 2.543 171 S HA 0.584 5.054 4.470 0.000 0.000 0.273 171 S C -1.521 173.136 174.600 0.096 0.000 1.152 171 S CA -0.502 57.715 58.200 0.029 0.000 0.910 171 S CB 0.670 63.823 63.200 -0.078 0.000 1.105 171 S HN 0.767 nan 8.310 nan 0.000 0.465 172 I N 3.624 124.210 120.570 0.027 0.000 2.312 172 I HA 0.458 4.628 4.170 0.000 0.000 0.291 172 I C 0.716 176.783 176.117 -0.085 0.000 1.031 172 I CA -0.087 61.235 61.300 0.038 0.000 1.293 172 I CB 1.135 39.190 38.000 0.091 0.000 1.403 172 I HN 0.834 nan 8.210 nan 0.000 0.484 173 Q N 7.950 127.696 119.800 -0.090 0.000 2.706 173 Q HA 0.357 4.697 4.340 0.000 0.000 0.250 173 Q C -0.280 175.590 176.000 -0.216 0.000 1.120 173 Q CA -0.383 55.329 55.803 -0.151 0.000 0.972 173 Q CB 1.034 29.723 28.738 -0.081 0.000 1.173 173 Q HN 0.762 nan 8.270 nan 0.000 0.522 174 I N 1.233 121.586 120.570 -0.363 0.000 2.993 174 I HA 0.381 4.551 4.170 0.000 0.000 0.286 174 I C 0.528 176.435 176.117 -0.351 0.000 1.215 174 I CA 0.954 62.067 61.300 -0.311 0.000 1.393 174 I CB 1.106 38.949 38.000 -0.263 0.000 1.371 174 I HN 0.706 nan 8.210 nan 0.000 0.602 175 S N 4.563 120.149 115.700 -0.190 0.000 2.998 175 S HA 1.018 5.488 4.470 0.000 0.000 0.321 175 S C -0.336 173.907 174.600 -0.595 0.000 1.171 175 S CA -0.092 57.904 58.200 -0.339 0.000 0.882 175 S CB 1.379 64.436 63.200 -0.238 0.000 1.301 175 S HN 1.440 nan 8.310 nan 0.000 0.629 176 G N -0.249 108.051 108.800 -0.833 0.000 2.340 176 G HA2 0.429 4.389 3.960 0.000 0.000 0.282 176 G HA3 0.429 4.389 3.960 0.000 0.000 0.282 176 G C -2.014 172.505 174.900 -0.635 0.000 1.312 176 G CA -1.006 43.685 45.100 -0.682 0.000 0.942 176 G HN 0.763 nan 8.290 nan 0.000 0.495 177 R N -1.083 119.334 120.500 -0.139 0.000 2.626 177 R HA 0.687 5.027 4.340 0.000 0.000 0.274 177 R C -0.956 175.501 176.300 0.260 0.000 1.031 177 R CA -0.709 55.455 56.100 0.108 0.000 0.898 177 R CB 2.146 32.463 30.300 0.027 0.000 1.222 177 R HN 0.510 nan 8.270 nan 0.000 0.455 178 I N 1.554 122.287 120.570 0.273 0.000 2.569 178 I HA 0.416 4.586 4.170 0.000 0.000 0.296 178 I C 0.065 176.216 176.117 0.056 0.000 1.028 178 I CA -0.891 60.506 61.300 0.161 0.000 1.082 178 I CB 2.014 40.084 38.000 0.118 0.000 1.264 178 I HN 0.294 nan 8.210 nan 0.000 0.429 179 R N 6.383 126.899 120.500 0.028 0.000 2.870 179 R HA 0.458 4.798 4.340 0.000 0.000 0.254 179 R C -0.893 175.383 176.300 -0.039 0.000 1.392 179 R CA -0.336 55.762 56.100 -0.003 0.000 1.322 179 R CB -0.069 30.247 30.300 0.027 0.000 1.205 179 R HN 0.618 nan 8.270 nan 0.000 0.597 180 L N 1.995 123.121 121.223 -0.163 0.000 2.367 180 L HA 0.466 4.806 4.340 0.000 0.000 0.275 180 L C 0.435 177.093 176.870 -0.355 0.000 1.129 180 L CA -0.194 54.433 54.840 -0.354 0.000 0.839 180 L CB 0.577 42.134 42.059 -0.837 0.000 1.133 180 L HN 0.840 nan 8.230 nan 0.000 0.453 181 S N 0.129 115.751 115.700 -0.130 0.000 2.588 181 S HA 0.941 5.411 4.470 0.000 0.000 0.269 181 S C -0.124 174.530 174.600 0.091 0.000 1.157 181 S CA 0.339 58.512 58.200 -0.044 0.000 0.824 181 S CB 1.001 64.166 63.200 -0.058 0.000 1.126 181 S HN 2.730 nan 8.310 nan 0.000 0.464 182 K N 0.079 120.509 120.400 0.050 0.000 7.036 182 K HA 0.005 4.325 4.320 0.000 0.000 0.759 182 K C -2.486 174.218 176.600 0.173 0.000 2.417 182 K CA 0.620 56.947 56.287 0.068 0.000 1.750 182 K CB -2.872 29.633 32.500 0.008 0.000 1.984 182 K HN 0.874 nan 8.250 nan 0.000 0.300 183 P HA 0.114 nan 4.420 nan 0.000 0.268 183 P C 0.232 177.549 177.300 0.029 0.000 1.208 183 P CA -0.222 62.929 63.100 0.086 0.000 0.777 183 P CB 0.709 32.435 31.700 0.043 0.000 0.875 184 M N 1.992 121.565 119.600 -0.045 0.000 2.382 184 M HA 0.088 4.568 4.480 0.000 0.000 0.247 184 M C 1.555 177.823 176.300 -0.054 0.000 1.104 184 M CA -0.199 55.070 55.300 -0.052 0.000 1.030 184 M CB -0.852 31.688 32.600 -0.100 0.000 1.424 184 M HN 0.514 nan 8.290 nan 0.000 0.486 185 L N -1.183 120.007 121.223 -0.055 0.000 4.251 185 L HA -0.434 3.906 4.340 0.000 0.000 0.053 185 L C 1.386 178.222 176.870 -0.056 0.000 3.994 185 L CA 1.857 56.670 54.840 -0.044 0.000 0.953 185 L CB -1.535 40.507 42.059 -0.029 0.000 3.356 185 L HN 0.277 nan 8.230 nan 0.000 0.954 186 I N -1.323 119.218 120.570 -0.050 0.000 4.475 186 I HA -0.476 3.694 4.170 0.000 0.000 0.089 186 I C 1.804 177.891 176.117 -0.051 0.000 0.638 186 I CA 3.992 65.262 61.300 -0.050 0.000 0.756 186 I CB -2.044 35.921 38.000 -0.058 0.000 0.671 186 I HN 1.607 nan 8.210 nan 0.000 0.195 187 A N -0.644 122.136 122.820 -0.067 0.000 3.102 187 A HA -0.394 3.926 4.320 0.000 0.000 0.332 187 A C 0.661 178.214 177.584 -0.052 0.000 1.862 187 A CA 2.428 54.427 52.037 -0.063 0.000 0.967 187 A CB -2.124 16.849 19.000 -0.046 0.000 1.442 187 A HN 0.886 nan 8.150 nan 0.000 0.640 188 N N 0.000 118.676 118.700 -0.039 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.031 53.050 -0.033 0.000 0.885 188 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667