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 2zf3_1_C DATA FIRST_RESID 5 DATA SEQUENCE EPPLLPARWS SAYVSYWSPM LPDDQLTSGY CWFDYERDIC RIDGLFNPWS DATA SEQUENCE ERDTGYRLWM SEVGNAASGR TWKQKVAYGR ERTALGEQLC ERPLDDETGP DATA SEQUENCE FAELFLPRDV LRRLGARHXX RRVVLGREAD GWRYQRPGKG PSTLYLDAAS DATA SEQUENCE GTPLRMVTGX XXSRASLRDF PNVSEAEIPD AVFAAKR 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.585 176.600 -0.024 0.000 1.382 5 E CA 0.000 56.403 56.400 0.005 0.000 0.976 5 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 6 P HA 0.338 nan 4.420 nan 0.000 0.271 6 P C -2.575 174.447 177.300 -0.464 0.000 1.216 6 P CA -1.151 61.686 63.100 -0.438 0.000 0.776 6 P CB 0.232 31.643 31.700 -0.482 0.000 0.881 7 P HA 0.217 nan 4.420 nan 0.000 0.278 7 P C -0.722 176.350 177.300 -0.380 0.000 1.266 7 P CA -0.509 62.338 63.100 -0.421 0.000 0.807 7 P CB 0.661 32.114 31.700 -0.411 0.000 1.094 8 L N 0.914 121.979 121.223 -0.264 0.000 2.334 8 L HA 0.257 4.597 4.340 0.000 0.000 0.277 8 L C 0.564 177.295 176.870 -0.232 0.000 1.075 8 L CA -0.558 54.133 54.840 -0.248 0.000 0.804 8 L CB -0.331 41.616 42.059 -0.186 0.000 1.174 8 L HN 0.244 nan 8.230 nan 0.000 0.438 9 L N 4.715 125.781 121.223 -0.262 0.000 2.479 9 L HA 0.171 4.511 4.340 0.000 0.000 0.270 9 L C -1.848 174.971 176.870 -0.085 0.000 1.236 9 L CA -0.709 53.995 54.840 -0.226 0.000 0.823 9 L CB -0.686 41.245 42.059 -0.214 0.000 1.098 9 L HN 0.519 nan 8.230 nan 0.000 0.500 10 P HA 0.085 nan 4.420 nan 0.000 0.272 10 P C -0.155 177.365 177.300 0.367 0.000 1.230 10 P CA -0.141 63.049 63.100 0.150 0.000 0.788 10 P CB 0.543 32.336 31.700 0.155 0.000 0.949 11 A N 2.973 125.959 122.820 0.277 0.000 1.917 11 A HA -0.168 4.152 4.320 0.000 0.000 0.219 11 A C 0.784 178.610 177.584 0.403 0.000 1.182 11 A CA 1.548 53.777 52.037 0.320 0.000 0.633 11 A CB -0.650 18.462 19.000 0.185 0.000 0.819 11 A HN 0.690 nan 8.150 nan 0.000 0.448 12 R N -1.568 119.136 120.500 0.339 0.000 2.584 12 R HA 0.550 4.890 4.340 0.000 0.000 0.276 12 R C -1.249 175.278 176.300 0.378 0.000 1.046 12 R CA -0.744 55.522 56.100 0.276 0.000 0.906 12 R CB 1.030 31.444 30.300 0.190 0.000 1.215 12 R HN 0.651 nan 8.270 nan 0.000 0.449 13 W N 0.672 122.059 121.300 0.145 0.000 3.217 13 W HA 0.648 5.308 4.660 0.000 0.000 0.323 13 W C -1.628 174.972 176.519 0.135 0.000 1.216 13 W CA -1.118 56.291 57.345 0.108 0.000 1.194 13 W CB 1.455 30.933 29.460 0.030 0.000 1.397 13 W HN 0.837 nan 8.180 nan 0.000 0.537 14 S N 1.244 117.042 115.700 0.164 0.000 2.556 14 S HA 0.787 5.257 4.470 0.000 0.000 0.271 14 S C -1.363 173.148 174.600 -0.150 0.000 1.135 14 S CA -0.604 57.504 58.200 -0.153 0.000 0.858 14 S CB 2.181 65.270 63.200 -0.185 0.000 1.114 14 S HN 0.935 nan 8.310 nan 0.000 0.468 15 S N 0.308 115.657 115.700 -0.585 0.000 2.587 15 S HA 0.747 5.217 4.470 0.000 0.000 0.269 15 S C -0.524 173.477 174.600 -0.997 0.000 1.154 15 S CA -0.241 57.701 58.200 -0.431 0.000 0.824 15 S CB 1.036 64.324 63.200 0.147 0.000 1.118 15 S HN 1.834 nan 8.310 nan 0.000 0.462 16 A N 1.642 124.193 122.820 -0.450 0.000 2.406 16 A HA 0.639 4.959 4.320 0.000 0.000 0.243 16 A C -0.657 176.947 177.584 0.033 0.000 1.082 16 A CA 0.115 52.043 52.037 -0.182 0.000 0.786 16 A CB -0.249 18.777 19.000 0.043 0.000 1.029 16 A HN 1.420 nan 8.150 nan 0.000 0.495 17 Y N -1.403 118.895 120.300 -0.003 0.000 2.576 17 Y HA 0.714 5.264 4.550 0.000 0.000 0.346 17 Y C -1.012 174.861 175.900 -0.045 0.000 1.018 17 Y CA -1.632 56.449 58.100 -0.032 0.000 1.050 17 Y CB 1.045 39.505 38.460 0.000 0.000 1.280 17 Y HN 0.392 nan 8.280 nan 0.000 0.474 18 V N 2.357 122.316 119.914 0.074 0.000 2.540 18 V HA 0.586 4.706 4.120 0.000 0.000 0.302 18 V C -0.697 175.543 176.094 0.243 0.000 1.035 18 V CA -0.626 61.731 62.300 0.094 0.000 0.873 18 V CB 1.551 33.410 31.823 0.061 0.000 0.992 18 V HN 0.871 nan 8.190 nan 0.000 0.428 19 S N 4.060 119.930 115.700 0.284 0.000 2.519 19 S HA 0.874 5.345 4.470 0.000 0.000 0.309 19 S C -1.101 173.656 174.600 0.261 0.000 1.100 19 S CA -0.417 57.887 58.200 0.174 0.000 1.059 19 S CB 0.770 64.076 63.200 0.176 0.000 1.008 19 S HN 0.753 nan 8.310 nan 0.000 0.478 20 Y N 1.611 121.835 120.300 -0.127 0.000 3.036 20 Y HA 0.893 5.443 4.550 0.000 0.000 0.302 20 Y C -1.881 173.856 175.900 -0.271 0.000 1.671 20 Y CA -1.868 56.220 58.100 -0.019 0.000 1.082 20 Y CB 0.374 38.861 38.460 0.046 0.000 1.632 20 Y HN 0.555 nan 8.280 nan 0.000 0.454 21 W N 0.293 121.655 121.300 0.102 0.000 3.031 21 W HA 0.626 5.286 4.660 0.001 0.000 0.337 21 W C 0.892 177.442 176.519 0.053 0.000 1.187 21 W CA -0.047 57.301 57.345 0.006 0.000 1.166 21 W CB 2.169 31.646 29.460 0.029 0.000 1.437 21 W HN 0.746 nan 8.180 nan 0.000 0.551 22 S N 0.758 116.593 115.700 0.225 0.000 2.396 22 S HA 0.088 4.558 4.470 0.000 0.000 0.204 22 S C -1.727 172.969 174.600 0.160 0.000 1.060 22 S CA 0.578 58.867 58.200 0.148 0.000 1.098 22 S CB -1.979 61.271 63.200 0.083 0.000 1.022 22 S HN 0.280 nan 8.310 nan 0.000 0.413 23 P HA 0.387 nan 4.420 nan 0.000 0.276 23 P C -1.144 176.232 177.300 0.126 0.000 1.235 23 P CA 0.076 63.239 63.100 0.104 0.000 0.772 23 P CB 0.308 32.048 31.700 0.067 0.000 0.871 24 M N 3.609 123.274 119.600 0.107 0.000 2.080 24 M HA 0.212 4.692 4.480 0.000 0.000 0.350 24 M C -0.153 176.164 176.300 0.027 0.000 1.143 24 M CA -1.054 54.303 55.300 0.094 0.000 1.064 24 M CB 0.387 33.066 32.600 0.132 0.000 1.429 24 M HN 0.276 nan 8.290 nan 0.000 0.418 25 L N 7.613 128.823 121.223 -0.021 0.000 2.506 25 L HA 0.127 4.467 4.340 0.000 0.000 0.281 25 L C -1.596 175.252 176.870 -0.037 0.000 1.228 25 L CA -0.339 54.472 54.840 -0.047 0.000 0.850 25 L CB 0.490 42.489 42.059 -0.101 0.000 1.110 25 L HN 0.500 nan 8.230 nan 0.000 0.496 26 P HA -0.190 nan 4.420 nan 0.000 0.218 26 P C 0.477 177.762 177.300 -0.025 0.000 1.147 26 P CA 1.510 64.598 63.100 -0.020 0.000 0.827 26 P CB 0.193 31.880 31.700 -0.021 0.000 0.778 27 D N -2.086 118.285 120.400 -0.049 0.000 2.354 27 D HA -0.026 4.614 4.640 0.000 0.000 0.209 27 D C 0.022 176.285 176.300 -0.062 0.000 1.015 27 D CA 0.111 54.078 54.000 -0.055 0.000 0.867 27 D CB -0.315 40.437 40.800 -0.079 0.000 0.933 27 D HN 0.002 nan 8.370 nan 0.000 0.520 28 D N 1.086 121.436 120.400 -0.083 0.000 2.414 28 D HA 0.096 4.736 4.640 0.000 0.000 0.242 28 D C 0.205 176.534 176.300 0.048 0.000 1.129 28 D CA 0.370 54.315 54.000 -0.091 0.000 0.885 28 D CB 0.751 41.489 40.800 -0.104 0.000 1.198 28 D HN 0.068 nan 8.370 nan 0.000 0.437 29 Q N 1.020 120.897 119.800 0.128 0.000 2.306 29 Q HA 0.408 4.748 4.340 0.000 0.000 0.265 29 Q C -0.356 175.789 176.000 0.242 0.000 1.022 29 Q CA -0.708 55.197 55.803 0.171 0.000 0.853 29 Q CB 2.448 31.290 28.738 0.174 0.000 1.327 29 Q HN 0.418 nan 8.270 nan 0.000 0.449 30 L N 2.683 124.006 121.223 0.167 0.000 2.264 30 L HA 0.454 4.794 4.340 0.000 0.000 0.289 30 L C -0.326 176.617 176.870 0.122 0.000 1.044 30 L CA 0.062 54.991 54.840 0.148 0.000 0.807 30 L CB 0.926 43.015 42.059 0.051 0.000 1.192 30 L HN 0.777 nan 8.230 nan 0.000 0.425 31 T N 0.530 115.171 114.554 0.144 0.000 2.887 31 T HA 0.766 5.116 4.350 0.000 0.000 0.292 31 T C -0.434 174.289 174.700 0.040 0.000 1.087 31 T CA -0.610 61.555 62.100 0.108 0.000 1.009 31 T CB 2.039 71.003 68.868 0.161 0.000 1.203 31 T HN 0.593 nan 8.240 nan 0.000 0.518 32 S N -0.876 114.785 115.700 -0.065 0.000 2.651 32 S HA 1.014 5.484 4.470 0.000 0.000 0.279 32 S C -0.052 174.248 174.600 -0.501 0.000 1.148 32 S CA -0.289 57.722 58.200 -0.314 0.000 0.837 32 S CB 1.547 64.635 63.200 -0.186 0.000 1.138 32 S HN 1.826 nan 8.310 nan 0.000 0.478 33 G N -0.399 107.849 108.800 -0.920 0.000 2.450 33 G HA2 0.507 4.467 3.960 0.000 0.000 0.273 33 G HA3 0.507 4.467 3.960 0.000 0.000 0.273 33 G C -2.457 172.247 174.900 -0.327 0.000 1.221 33 G CA -0.519 44.271 45.100 -0.517 0.000 0.900 33 G HN 0.917 nan 8.290 nan 0.000 0.483 34 Y N -0.563 119.692 120.300 -0.075 0.000 2.562 34 Y HA 0.571 5.121 4.550 0.000 0.000 0.345 34 Y C -0.023 175.849 175.900 -0.047 0.000 1.045 34 Y CA -0.641 57.389 58.100 -0.115 0.000 1.028 34 Y CB 2.180 40.449 38.460 -0.319 0.000 1.297 34 Y HN 1.145 nan 8.280 nan 0.000 0.463 35 C N 1.888 120.881 119.300 -0.511 0.000 2.994 35 C HA 0.740 5.200 4.460 0.000 0.000 0.305 35 C C -1.886 172.795 174.990 -0.516 0.000 1.251 35 C CA -0.963 57.919 59.018 -0.227 0.000 1.478 35 C CB 1.535 29.321 27.740 0.076 0.000 1.922 35 C HN 0.864 nan 8.230 nan 0.000 0.472 36 W N 1.312 122.482 121.300 -0.217 0.000 2.957 36 W HA 0.611 5.271 4.660 0.000 0.000 0.336 36 W C -1.815 174.410 176.519 -0.490 0.000 1.087 36 W CA -0.630 56.585 57.345 -0.216 0.000 1.235 36 W CB 2.158 31.554 29.460 -0.107 0.000 1.399 36 W HN 0.622 nan 8.180 nan 0.000 0.480 37 F N 2.213 121.919 119.950 -0.407 0.000 2.507 37 F HA 0.201 4.728 4.527 0.000 0.000 0.328 37 F C -0.007 175.469 175.800 -0.541 0.000 1.136 37 F CA -0.568 57.033 58.000 -0.665 0.000 0.930 37 F CB 1.508 39.730 39.000 -1.297 0.000 1.166 37 F HN 0.012 nan 8.300 nan 0.000 0.436 38 D N 3.028 123.206 120.400 -0.371 0.000 2.440 38 D HA 0.179 4.819 4.640 0.000 0.000 0.252 38 D C 0.020 176.143 176.300 -0.296 0.000 1.180 38 D CA -0.293 53.551 54.000 -0.260 0.000 0.894 38 D CB 0.663 41.375 40.800 -0.147 0.000 1.111 38 D HN 0.386 nan 8.370 nan 0.000 0.544 39 Y N 1.474 121.809 120.300 0.058 0.000 2.395 39 Y HA 0.000 4.551 4.550 0.000 0.000 0.293 39 Y C 2.283 178.186 175.900 0.005 0.000 1.123 39 Y CA 0.398 58.525 58.100 0.043 0.000 1.227 39 Y CB 0.095 38.605 38.460 0.084 0.000 1.012 39 Y HN 0.427 nan 8.280 nan 0.000 0.552 40 E N 0.849 121.126 120.200 0.129 0.000 2.058 40 E HA -0.220 4.131 4.350 0.000 0.000 0.194 40 E C 2.017 178.621 176.600 0.006 0.000 0.997 40 E CA 1.319 57.758 56.400 0.065 0.000 0.801 40 E CB -0.040 29.695 29.700 0.058 0.000 0.746 40 E HN 0.474 nan 8.360 nan 0.000 0.450 41 R N 0.001 120.468 120.500 -0.056 0.000 2.193 41 R HA -0.064 4.276 4.340 0.000 0.000 0.213 41 R C 0.241 176.453 176.300 -0.147 0.000 1.055 41 R CA 0.681 56.705 56.100 -0.126 0.000 0.995 41 R CB 0.118 30.276 30.300 -0.235 0.000 0.893 41 R HN 0.049 nan 8.270 nan 0.000 0.459 42 D N 0.045 120.373 120.400 -0.120 0.000 2.760 42 D HA -0.155 4.485 4.640 0.000 0.000 0.244 42 D C -1.039 175.163 176.300 -0.163 0.000 1.096 42 D CA 0.727 54.691 54.000 -0.059 0.000 0.716 42 D CB -1.039 39.760 40.800 -0.003 0.000 1.075 42 D HN 0.297 nan 8.370 nan 0.000 0.434 43 I N -0.043 120.312 120.570 -0.358 0.000 2.841 43 I HA 0.561 4.731 4.170 0.000 0.000 0.298 43 I C -0.743 174.986 176.117 -0.647 0.000 1.304 43 I CA -0.587 60.391 61.300 -0.538 0.000 1.019 43 I CB 1.619 39.147 38.000 -0.786 0.000 1.282 43 I HN 0.375 nan 8.210 nan 0.000 0.432 44 C N 5.227 124.257 119.300 -0.449 0.000 2.889 44 C HA 0.811 5.271 4.460 0.000 0.000 0.307 44 C C -0.888 174.060 174.990 -0.070 0.000 1.251 44 C CA -0.777 57.986 59.018 -0.425 0.000 1.593 44 C CB 2.052 29.344 27.740 -0.745 0.000 2.104 44 C HN 0.975 nan 8.230 nan 0.000 0.476 45 R N 1.474 122.010 120.500 0.059 0.000 2.621 45 R HA 0.796 5.136 4.340 0.000 0.000 0.284 45 R C -1.923 174.511 176.300 0.223 0.000 0.998 45 R CA -0.599 55.623 56.100 0.204 0.000 0.895 45 R CB 1.632 32.063 30.300 0.219 0.000 1.195 45 R HN 0.952 nan 8.270 nan 0.000 0.450 46 I N 2.873 123.563 120.570 0.201 0.000 2.499 46 I HA 0.265 4.435 4.170 0.000 0.000 0.288 46 I C -1.176 175.059 176.117 0.197 0.000 1.048 46 I CA -0.792 60.619 61.300 0.186 0.000 1.062 46 I CB 2.357 40.350 38.000 -0.011 0.000 1.238 46 I HN 0.407 nan 8.210 nan 0.000 0.426 47 D N 4.814 125.415 120.400 0.335 0.000 2.408 47 D HA 0.767 5.407 4.640 0.000 0.000 0.243 47 D C -0.029 176.427 176.300 0.261 0.000 1.075 47 D CA 0.074 54.217 54.000 0.239 0.000 0.832 47 D CB 2.130 43.226 40.800 0.494 0.000 1.162 47 D HN 0.809 nan 8.370 nan 0.000 0.515 48 G N 0.591 109.379 108.800 -0.020 0.000 2.328 48 G HA2 0.238 4.198 3.960 0.000 0.000 0.295 48 G HA3 0.238 4.198 3.960 0.000 0.000 0.295 48 G C -1.312 173.598 174.900 0.018 0.000 1.413 48 G CA -1.054 44.138 45.100 0.154 0.000 0.817 48 G HN 0.394 nan 8.290 nan 0.000 0.546 49 L N 0.779 122.143 121.223 0.235 0.000 2.559 49 L HA 0.184 4.524 4.340 0.000 0.000 0.274 49 L C 0.507 177.482 176.870 0.176 0.000 1.205 49 L CA -0.197 54.774 54.840 0.218 0.000 0.907 49 L CB 0.224 42.415 42.059 0.220 0.000 1.153 49 L HN 0.493 nan 8.230 nan 0.000 0.490 50 F N 4.590 124.548 119.950 0.013 0.000 2.578 50 F HA 0.079 4.606 4.527 0.000 0.000 0.376 50 F C 0.573 176.502 175.800 0.215 0.000 1.085 50 F CA 0.295 58.329 58.000 0.056 0.000 1.260 50 F CB 0.283 39.261 39.000 -0.038 0.000 1.095 50 F HN 0.468 nan 8.300 nan 0.000 0.573 51 N N 7.082 125.670 118.700 -0.187 0.000 2.461 51 N HA 0.406 5.146 4.740 0.000 0.000 0.284 51 N C -3.016 172.516 175.510 0.038 0.000 1.049 51 N CA -1.754 51.365 53.050 0.115 0.000 0.889 51 N CB 1.844 40.424 38.487 0.155 0.000 1.365 51 N HN 0.238 nan 8.380 nan 0.000 0.499 52 P HA 0.405 nan 4.420 nan 0.000 0.292 52 P C -1.032 176.605 177.300 0.561 0.000 1.283 52 P CA -0.504 62.860 63.100 0.440 0.000 0.835 52 P CB 1.219 33.064 31.700 0.242 0.000 1.017 53 W N 2.274 123.705 121.300 0.219 0.000 3.326 53 W HA 0.265 4.926 4.660 0.001 0.000 0.333 53 W C -1.514 175.027 176.519 0.036 0.000 1.108 53 W CA -0.488 56.945 57.345 0.148 0.000 1.245 53 W CB 2.473 32.067 29.460 0.224 0.000 1.331 53 W HN 0.314 nan 8.180 nan 0.000 0.464 54 S N 3.239 118.785 115.700 -0.257 0.000 2.438 54 S HA 0.109 4.579 4.470 0.000 0.000 0.293 54 S C 0.874 175.401 174.600 -0.122 0.000 1.141 54 S CA -0.059 58.049 58.200 -0.153 0.000 1.080 54 S CB 1.477 64.547 63.200 -0.218 0.000 0.978 54 S HN 0.671 nan 8.310 nan 0.000 0.479 55 E N 4.366 124.592 120.200 0.043 0.000 2.072 55 E HA -0.154 4.197 4.350 0.000 0.000 0.191 55 E C 2.092 178.697 176.600 0.009 0.000 0.985 55 E CA 0.821 57.265 56.400 0.073 0.000 0.801 55 E CB -0.051 29.722 29.700 0.121 0.000 0.750 55 E HN 0.775 nan 8.360 nan 0.000 0.452 56 R N 0.417 120.908 120.500 -0.015 0.000 2.082 56 R HA -0.186 4.154 4.340 0.000 0.000 0.234 56 R C 1.766 178.029 176.300 -0.062 0.000 1.136 56 R CA 2.219 58.302 56.100 -0.028 0.000 0.935 56 R CB -0.190 30.090 30.300 -0.034 0.000 0.842 56 R HN 0.200 nan 8.270 nan 0.000 0.430 57 D N -0.858 119.471 120.400 -0.118 0.000 2.144 57 D HA -0.123 4.517 4.640 0.000 0.000 0.199 57 D C 1.805 178.000 176.300 -0.174 0.000 0.984 57 D CA 2.086 55.992 54.000 -0.157 0.000 0.834 57 D CB -0.159 40.508 40.800 -0.222 0.000 0.955 57 D HN 0.501 nan 8.370 nan 0.000 0.465 58 T N -4.345 110.069 114.554 -0.234 0.000 3.014 58 T HA 0.376 4.727 4.350 0.000 0.000 0.250 58 T C 1.688 176.358 174.700 -0.051 0.000 1.060 58 T CA 0.812 62.763 62.100 -0.249 0.000 1.040 58 T CB 0.905 69.423 68.868 -0.584 0.000 0.971 58 T HN 0.198 nan 8.240 nan 0.000 0.497 59 G N 1.211 110.020 108.800 0.016 0.000 2.199 59 G HA2 -0.180 3.781 3.960 0.000 0.000 0.254 59 G HA3 -0.180 3.781 3.960 0.000 0.000 0.254 59 G C -0.030 175.052 174.900 0.303 0.000 0.982 59 G CA 0.454 45.649 45.100 0.158 0.000 0.632 59 G HN 1.135 nan 8.290 nan 0.000 0.529 60 Y N -2.103 118.337 120.300 0.233 0.000 2.638 60 Y HA 0.856 5.406 4.550 0.000 0.000 0.335 60 Y C -0.470 175.669 175.900 0.398 0.000 1.155 60 Y CA -2.064 56.197 58.100 0.267 0.000 1.046 60 Y CB 0.745 39.333 38.460 0.214 0.000 1.303 60 Y HN 0.059 nan 8.280 nan 0.000 0.460 61 R N 2.011 122.797 120.500 0.478 0.000 2.346 61 R HA 0.508 4.848 4.340 0.000 0.000 0.311 61 R C -1.547 174.924 176.300 0.285 0.000 0.983 61 R CA -1.022 55.296 56.100 0.363 0.000 0.880 61 R CB 2.074 32.551 30.300 0.295 0.000 1.100 61 R HN 0.846 nan 8.270 nan 0.000 0.453 62 L N 3.399 124.515 121.223 -0.179 0.000 2.282 62 L HA 0.410 4.750 4.340 0.000 0.000 0.288 62 L C -0.989 175.914 176.870 0.056 0.000 1.033 62 L CA -0.505 54.199 54.840 -0.226 0.000 0.807 62 L CB 0.978 42.410 42.059 -1.045 0.000 1.209 62 L HN 0.629 nan 8.230 nan 0.000 0.423 63 W N 7.487 128.824 121.300 0.062 0.000 2.438 63 W HA 0.643 5.303 4.660 0.000 0.000 0.324 63 W C -0.923 175.620 176.519 0.040 0.000 1.119 63 W CA -0.797 56.607 57.345 0.098 0.000 1.221 63 W CB 1.166 30.734 29.460 0.180 0.000 1.253 63 W HN 0.630 nan 8.180 nan 0.000 0.555 64 M N 5.660 124.667 119.600 -0.988 0.000 2.433 64 M HA 0.365 4.845 4.480 0.000 0.000 0.290 64 M C -1.441 174.076 176.300 -1.305 0.000 1.173 64 M CA -0.471 54.260 55.300 -0.949 0.000 0.905 64 M CB 2.177 34.566 32.600 -0.352 0.000 1.692 64 M HN 0.355 nan 8.290 nan 0.000 0.462 65 S N 2.915 118.025 115.700 -0.984 0.000 2.552 65 S HA 0.458 4.929 4.470 0.000 0.000 0.314 65 S C -1.377 173.080 174.600 -0.238 0.000 1.099 65 S CA -0.517 57.415 58.200 -0.448 0.000 1.070 65 S CB 1.100 64.219 63.200 -0.136 0.000 0.998 65 S HN 0.803 nan 8.310 nan 0.000 0.474 66 E N 4.001 124.165 120.200 -0.059 0.000 2.176 66 E HA 0.561 4.911 4.350 0.000 0.000 0.267 66 E C -1.505 175.171 176.600 0.127 0.000 0.893 66 E CA -0.810 55.603 56.400 0.022 0.000 0.761 66 E CB 1.532 31.293 29.700 0.101 0.000 1.133 66 E HN 0.463 nan 8.360 nan 0.000 0.409 67 V N 4.166 124.185 119.914 0.176 0.000 2.293 67 V HA 0.456 4.576 4.120 0.000 0.000 0.275 67 V C 0.401 176.379 176.094 -0.193 0.000 1.021 67 V CA -0.522 61.836 62.300 0.096 0.000 0.815 67 V CB 1.256 33.204 31.823 0.209 0.000 1.025 67 V HN 0.759 nan 8.190 nan 0.000 0.448 68 G N 3.094 111.578 108.800 -0.528 0.000 2.356 68 G HA2 0.257 4.218 3.960 0.000 0.000 0.312 68 G HA3 0.257 4.218 3.960 0.000 0.000 0.312 68 G C -0.186 174.096 174.900 -1.030 0.000 1.096 68 G CA -0.386 43.766 45.100 -1.580 0.000 0.950 68 G HN 0.528 nan 8.290 nan 0.000 0.428 69 N N 2.329 120.637 118.700 -0.654 0.000 2.500 69 N HA 0.308 5.048 4.740 0.000 0.000 0.236 69 N C 1.105 176.622 175.510 0.012 0.000 1.022 69 N CA -0.252 52.647 53.050 -0.252 0.000 0.935 69 N CB 1.568 39.956 38.487 -0.165 0.000 1.147 69 N HN 0.368 nan 8.380 nan 0.000 0.512 70 A N 3.150 126.040 122.820 0.116 0.000 2.119 70 A HA 0.079 4.399 4.320 0.000 0.000 0.217 70 A C 1.907 179.536 177.584 0.075 0.000 1.153 70 A CA 1.327 53.483 52.037 0.198 0.000 0.692 70 A CB -0.186 18.915 19.000 0.169 0.000 0.799 70 A HN 0.662 nan 8.150 nan 0.000 0.458 71 A N 0.260 123.090 122.820 0.017 0.000 1.898 71 A HA 0.000 4.320 4.320 0.000 0.000 0.214 71 A C 2.389 179.974 177.584 0.002 0.000 1.183 71 A CA 1.871 53.907 52.037 -0.002 0.000 0.622 71 A CB -0.669 18.312 19.000 -0.032 0.000 0.824 71 A HN 0.905 nan 8.150 nan 0.000 0.444 72 S N -1.797 113.902 115.700 -0.001 0.000 2.528 72 S HA 0.360 4.830 4.470 0.000 0.000 0.219 72 S C 1.403 176.024 174.600 0.035 0.000 0.985 72 S CA 1.030 59.234 58.200 0.006 0.000 0.914 72 S CB -0.330 62.863 63.200 -0.011 0.000 0.776 72 S HN 1.907 nan 8.310 nan 0.000 0.526 73 G N 1.564 110.406 108.800 0.069 0.000 2.198 73 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 73 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 73 G C -0.040 174.944 174.900 0.141 0.000 1.025 73 G CA 0.170 45.337 45.100 0.111 0.000 0.769 73 G HN 0.615 nan 8.290 nan 0.000 0.507 74 R N -0.905 119.666 120.500 0.119 0.000 2.807 74 R HA 0.728 5.068 4.340 0.000 0.000 0.276 74 R C -0.675 175.642 176.300 0.027 0.000 0.979 74 R CA -0.435 55.726 56.100 0.103 0.000 0.928 74 R CB 2.005 32.342 30.300 0.062 0.000 1.191 74 R HN 0.165 nan 8.270 nan 0.000 0.471 75 T N 0.287 114.877 114.554 0.061 0.000 2.932 75 T HA 0.565 4.915 4.350 0.000 0.000 0.289 75 T C -1.841 172.931 174.700 0.121 0.000 1.039 75 T CA -0.539 61.537 62.100 -0.041 0.000 1.024 75 T CB 1.113 69.987 68.868 0.009 0.000 1.090 75 T HN 0.556 nan 8.240 nan 0.000 0.496 76 W N 3.644 124.892 121.300 -0.087 0.000 2.900 76 W HA 0.657 5.318 4.660 0.001 0.000 0.336 76 W C -1.561 174.942 176.519 -0.027 0.000 1.064 76 W CA -0.698 56.623 57.345 -0.041 0.000 1.237 76 W CB 1.131 30.563 29.460 -0.047 0.000 1.391 76 W HN 0.563 nan 8.180 nan 0.000 0.468 77 K N 4.749 124.711 120.400 -0.730 0.000 2.376 77 K HA 0.247 4.567 4.320 0.000 0.000 0.257 77 K C -0.820 175.136 176.600 -1.073 0.000 0.939 77 K CA -0.945 54.908 56.287 -0.723 0.000 0.809 77 K CB 2.391 34.690 32.500 -0.335 0.000 1.121 77 K HN 0.491 nan 8.250 nan 0.000 0.425 78 Q N 3.062 122.226 119.800 -1.060 0.000 2.257 78 Q HA 0.262 4.602 4.340 0.000 0.000 0.255 78 Q C -1.222 174.606 176.000 -0.287 0.000 0.920 78 Q CA -0.400 55.037 55.803 -0.610 0.000 0.927 78 Q CB 1.009 29.559 28.738 -0.313 0.000 1.229 78 Q HN 0.410 nan 8.270 nan 0.000 0.433 79 K N 2.137 122.465 120.400 -0.120 0.000 2.427 79 K HA 0.593 4.913 4.320 0.000 0.000 0.252 79 K C -1.587 175.059 176.600 0.076 0.000 0.931 79 K CA -0.723 55.533 56.287 -0.051 0.000 0.793 79 K CB 2.419 34.832 32.500 -0.145 0.000 1.211 79 K HN 0.322 nan 8.250 nan 0.000 0.426 80 V N 1.666 121.691 119.914 0.186 0.000 2.577 80 V HA 0.560 4.680 4.120 0.000 0.000 0.303 80 V C -0.756 175.327 176.094 -0.019 0.000 1.042 80 V CA -1.007 61.326 62.300 0.055 0.000 0.872 80 V CB 1.698 33.578 31.823 0.095 0.000 0.998 80 V HN 0.915 nan 8.190 nan 0.000 0.423 81 A N 4.210 126.896 122.820 -0.224 0.000 2.290 81 A HA 0.811 5.131 4.320 0.000 0.000 0.310 81 A C -1.293 176.132 177.584 -0.265 0.000 1.202 81 A CA -0.271 51.636 52.037 -0.217 0.000 0.837 81 A CB 0.375 18.988 19.000 -0.644 0.000 1.139 81 A HN 0.763 nan 8.150 nan 0.000 0.509 82 Y N 1.322 121.687 120.300 0.110 0.000 2.388 82 Y HA 0.518 5.068 4.550 0.000 0.000 0.328 82 Y C 0.901 176.898 175.900 0.162 0.000 0.963 82 Y CA -0.070 58.091 58.100 0.103 0.000 1.240 82 Y CB 2.089 40.610 38.460 0.102 0.000 1.118 82 Y HN 0.820 nan 8.280 nan 0.000 0.484 83 G N 3.349 112.270 108.800 0.201 0.000 2.452 83 G HA2 0.564 4.525 3.960 0.000 0.000 0.324 83 G HA3 0.564 4.525 3.960 0.000 0.000 0.324 83 G C -0.900 174.089 174.900 0.147 0.000 1.214 83 G CA -1.061 44.158 45.100 0.198 0.000 0.947 83 G HN 0.510 nan 8.290 nan 0.000 0.478 84 R N 0.793 121.376 120.500 0.139 0.000 2.438 84 R HA 0.397 4.737 4.340 0.000 0.000 0.287 84 R C -0.530 175.816 176.300 0.076 0.000 1.077 84 R CA 0.089 56.250 56.100 0.101 0.000 1.034 84 R CB 0.989 31.343 30.300 0.091 0.000 0.993 84 R HN 0.582 nan 8.270 nan 0.000 0.459 85 E N 0.704 120.940 120.200 0.060 0.000 2.366 85 E HA 0.240 4.590 4.350 0.000 0.000 0.278 85 E C -1.270 175.352 176.600 0.037 0.000 0.923 85 E CA -0.828 55.598 56.400 0.044 0.000 0.761 85 E CB 2.393 32.114 29.700 0.036 0.000 1.231 85 E HN 0.256 nan 8.360 nan 0.000 0.443 86 R N 1.716 122.234 120.500 0.030 0.000 2.229 86 R HA 0.396 4.736 4.340 0.000 0.000 0.328 86 R C -0.454 175.858 176.300 0.020 0.000 1.009 86 R CA 0.014 56.129 56.100 0.024 0.000 0.864 86 R CB 0.614 30.927 30.300 0.022 0.000 1.085 86 R HN 0.710 nan 8.270 nan 0.000 0.453 87 T N 0.030 114.595 114.554 0.018 0.000 2.841 87 T HA 0.417 4.767 4.350 0.000 0.000 0.276 87 T C 1.224 175.932 174.700 0.012 0.000 1.003 87 T CA -0.290 61.819 62.100 0.015 0.000 0.995 87 T CB 1.409 70.286 68.868 0.015 0.000 1.260 87 T HN 0.465 nan 8.240 nan 0.000 0.581 88 A N -0.228 122.598 122.820 0.010 0.000 2.125 88 A HA 0.174 4.494 4.320 0.000 0.000 0.219 88 A C 1.867 179.457 177.584 0.009 0.000 1.156 88 A CA 0.919 52.961 52.037 0.009 0.000 0.671 88 A CB -1.037 17.967 19.000 0.007 0.000 0.794 88 A HN 0.728 nan 8.150 nan 0.000 0.459 89 L N -1.297 119.932 121.223 0.011 0.000 2.769 89 L HA 0.392 4.732 4.340 0.000 0.000 0.240 89 L C 1.128 178.006 176.870 0.013 0.000 1.163 89 L CA 0.137 54.983 54.840 0.011 0.000 0.962 89 L CB -0.886 41.180 42.059 0.011 0.000 1.258 89 L HN 0.553 nan 8.230 nan 0.000 0.513 90 G N 0.585 109.393 108.800 0.014 0.000 2.627 90 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 90 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 90 G C -0.493 174.419 174.900 0.021 0.000 1.331 90 G CA -0.862 44.247 45.100 0.016 0.000 0.891 90 G HN 0.104 nan 8.290 nan 0.000 0.539 91 E N 1.405 121.619 120.200 0.023 0.000 2.366 91 E HA 0.280 4.631 4.350 0.000 0.000 0.266 91 E C 0.534 177.154 176.600 0.034 0.000 1.015 91 E CA 0.592 57.009 56.400 0.030 0.000 0.906 91 E CB 0.784 30.503 29.700 0.031 0.000 0.979 91 E HN 0.479 nan 8.360 nan 0.000 0.443 92 Q N 1.592 121.417 119.800 0.041 0.000 2.423 92 Q HA 0.396 4.736 4.340 0.000 0.000 0.278 92 Q C -0.895 175.146 176.000 0.069 0.000 1.097 92 Q CA -1.157 54.675 55.803 0.048 0.000 0.809 92 Q CB 2.067 30.829 28.738 0.040 0.000 1.391 92 Q HN 0.222 nan 8.270 nan 0.000 0.428 93 L N 1.627 122.903 121.223 0.089 0.000 2.260 93 L HA 0.293 4.633 4.340 0.000 0.000 0.289 93 L C -1.101 175.860 176.870 0.150 0.000 1.057 93 L CA -0.108 54.817 54.840 0.141 0.000 0.811 93 L CB 0.596 42.755 42.059 0.166 0.000 1.184 93 L HN 0.733 nan 8.230 nan 0.000 0.429 94 C N 4.704 124.069 119.300 0.108 0.000 2.285 94 C HA 0.416 4.876 4.460 0.000 0.000 0.335 94 C C 0.405 175.363 174.990 -0.052 0.000 1.267 94 C CA -1.038 58.003 59.018 0.038 0.000 1.762 94 C CB 0.283 28.029 27.740 0.010 0.000 2.365 94 C HN 0.737 nan 8.230 nan 0.000 0.527 95 E N 4.078 124.188 120.200 -0.149 0.000 2.354 95 E HA 0.266 4.616 4.350 0.000 0.000 0.269 95 E C -0.616 175.790 176.600 -0.323 0.000 1.036 95 E CA -0.102 56.007 56.400 -0.485 0.000 0.876 95 E CB 0.815 30.206 29.700 -0.514 0.000 1.009 95 E HN 0.794 nan 8.360 nan 0.000 0.416 96 R N 4.247 124.520 120.500 -0.378 0.000 2.631 96 R HA 0.327 4.667 4.340 0.000 0.000 0.289 96 R C -2.690 173.466 176.300 -0.239 0.000 1.303 96 R CA -1.725 54.225 56.100 -0.249 0.000 0.989 96 R CB 1.470 31.638 30.300 -0.219 0.000 1.208 96 R HN 0.366 nan 8.270 nan 0.000 0.461 97 P HA 0.041 nan 4.420 nan 0.000 0.268 97 P C -0.724 176.510 177.300 -0.109 0.000 1.205 97 P CA -0.321 62.709 63.100 -0.116 0.000 0.771 97 P CB 0.589 32.247 31.700 -0.070 0.000 0.858 98 L N 2.405 123.568 121.223 -0.099 0.000 2.365 98 L HA 0.373 4.714 4.340 0.000 0.000 0.267 98 L C 0.586 177.417 176.870 -0.065 0.000 1.033 98 L CA -0.550 54.232 54.840 -0.097 0.000 0.802 98 L CB 0.006 41.995 42.059 -0.118 0.000 1.267 98 L HN 0.297 nan 8.230 nan 0.000 0.457 99 D N 0.580 120.948 120.400 -0.053 0.000 2.472 99 D HA 0.024 4.665 4.640 0.000 0.000 0.237 99 D C -0.390 175.870 176.300 -0.066 0.000 1.141 99 D CA -0.034 53.946 54.000 -0.035 0.000 0.875 99 D CB 0.448 41.236 40.800 -0.019 0.000 1.192 99 D HN 0.298 nan 8.370 nan 0.000 0.450 100 D N 1.134 121.501 120.400 -0.054 0.000 2.449 100 D HA 0.053 4.693 4.640 0.000 0.000 0.236 100 D C 0.328 176.552 176.300 -0.128 0.000 1.149 100 D CA 0.556 54.464 54.000 -0.154 0.000 0.878 100 D CB 0.567 41.373 40.800 0.010 0.000 1.198 100 D HN 0.317 nan 8.370 nan 0.000 0.446 101 E N -0.062 120.001 120.200 -0.228 0.000 2.234 101 E HA 0.432 4.782 4.350 0.000 0.000 0.266 101 E C -1.058 175.500 176.600 -0.070 0.000 0.877 101 E CA -0.748 55.587 56.400 -0.108 0.000 0.758 101 E CB 1.095 30.733 29.700 -0.103 0.000 1.170 101 E HN 0.454 nan 8.360 nan 0.000 0.415 102 T N 0.542 115.118 114.554 0.035 0.000 2.912 102 T HA 0.919 5.269 4.350 0.000 0.000 0.288 102 T C 0.214 174.960 174.700 0.077 0.000 1.030 102 T CA -0.381 61.775 62.100 0.092 0.000 1.020 102 T CB 1.863 70.818 68.868 0.144 0.000 1.056 102 T HN 0.543 nan 8.240 nan 0.000 0.480 103 G N 0.945 109.803 108.800 0.096 0.000 2.548 103 G HA2 0.673 4.633 3.960 0.000 0.000 0.301 103 G HA3 0.673 4.633 3.960 0.000 0.000 0.301 103 G C -3.329 171.644 174.900 0.121 0.000 1.349 103 G CA -1.198 43.960 45.100 0.097 0.000 0.792 103 G HN 0.716 nan 8.290 nan 0.000 0.481 104 P HA 0.464 nan 4.420 nan 0.000 0.272 104 P C -1.500 175.922 177.300 0.202 0.000 1.223 104 P CA -0.087 63.087 63.100 0.124 0.000 0.784 104 P CB 1.153 32.898 31.700 0.075 0.000 0.923 105 F N 1.097 121.045 119.950 -0.002 0.000 2.617 105 F HA 0.523 5.050 4.527 0.000 0.000 0.325 105 F C 0.444 176.217 175.800 -0.045 0.000 1.179 105 F CA -0.587 57.392 58.000 -0.034 0.000 0.965 105 F CB 1.609 40.575 39.000 -0.056 0.000 1.232 105 F HN 0.383 nan 8.300 nan 0.000 0.461 106 A N 3.804 126.371 122.820 -0.422 0.000 1.924 106 A HA 0.246 4.566 4.320 0.000 0.000 0.211 106 A C 0.365 177.767 177.584 -0.304 0.000 1.198 106 A CA 0.841 52.721 52.037 -0.261 0.000 0.657 106 A CB -0.066 18.821 19.000 -0.190 0.000 0.852 106 A HN 0.651 nan 8.150 nan 0.000 0.454 107 E N -0.489 119.369 120.200 -0.570 0.000 2.390 107 E HA 0.415 4.765 4.350 0.000 0.000 0.277 107 E C -1.659 174.634 176.600 -0.512 0.000 0.939 107 E CA -0.909 55.273 56.400 -0.364 0.000 0.769 107 E CB 0.532 30.123 29.700 -0.182 0.000 1.251 107 E HN -0.042 nan 8.360 nan 0.000 0.450 108 L N 2.084 123.278 121.223 -0.047 0.000 2.529 108 L HA 0.001 4.341 4.340 0.000 0.000 0.287 108 L C 1.259 178.205 176.870 0.127 0.000 1.241 108 L CA 0.573 55.505 54.840 0.152 0.000 0.857 108 L CB -0.595 41.680 42.059 0.359 0.000 1.113 108 L HN 0.642 nan 8.230 nan 0.000 0.504 109 F N 2.435 122.664 119.950 0.466 0.000 2.269 109 F HA -0.082 4.446 4.527 0.000 0.000 0.301 109 F C 0.995 176.981 175.800 0.310 0.000 1.082 109 F CA 0.588 58.806 58.000 0.362 0.000 1.360 109 F CB -0.212 39.035 39.000 0.412 0.000 1.041 109 F HN 0.189 nan 8.300 nan 0.000 0.512 110 L N 1.186 122.725 121.223 0.527 0.000 2.490 110 L HA 0.495 4.835 4.340 0.000 0.000 0.256 110 L C -2.775 174.273 176.870 0.295 0.000 1.089 110 L CA -2.653 52.343 54.840 0.261 0.000 0.916 110 L CB 0.456 42.538 42.059 0.038 0.000 1.188 110 L HN -0.294 nan 8.230 nan 0.000 0.476 111 P HA 0.187 nan 4.420 nan 0.000 0.269 111 P C 0.535 177.733 177.300 -0.169 0.000 1.209 111 P CA -0.078 63.073 63.100 0.085 0.000 0.776 111 P CB 0.714 32.408 31.700 -0.011 0.000 0.876 112 R N 2.553 122.730 120.500 -0.537 0.000 2.096 112 R HA -0.146 4.194 4.340 0.000 0.000 0.235 112 R C 0.590 176.626 176.300 -0.440 0.000 1.127 112 R CA 1.807 57.392 56.100 -0.858 0.000 0.968 112 R CB -0.185 29.411 30.300 -1.172 0.000 0.861 112 R HN 0.570 nan 8.270 nan 0.000 0.440 113 D N -0.119 120.088 120.400 -0.320 0.000 2.525 113 D HA -0.048 4.592 4.640 0.000 0.000 0.229 113 D C 1.285 177.426 176.300 -0.265 0.000 1.202 113 D CA -0.105 53.736 54.000 -0.264 0.000 0.828 113 D CB 0.297 40.974 40.800 -0.204 0.000 1.008 113 D HN 0.026 nan 8.370 nan 0.000 0.493 114 V N 0.183 119.924 119.914 -0.288 0.000 2.407 114 V HA -0.237 3.883 4.120 0.000 0.000 0.248 114 V C 1.942 177.740 176.094 -0.493 0.000 1.055 114 V CA 1.309 63.398 62.300 -0.352 0.000 1.049 114 V CB -0.269 31.360 31.823 -0.324 0.000 0.662 114 V HN 0.168 nan 8.190 nan 0.000 0.455 115 L N -0.053 120.894 121.223 -0.460 0.000 2.131 115 L HA -0.074 4.266 4.340 0.000 0.000 0.210 115 L C 2.596 179.261 176.870 -0.341 0.000 1.092 115 L CA 1.854 56.421 54.840 -0.456 0.000 0.759 115 L CB -1.133 40.605 42.059 -0.536 0.000 0.903 115 L HN 0.317 nan 8.230 nan 0.000 0.435 116 R N -1.345 118.977 120.500 -0.296 0.000 2.062 116 R HA -0.017 4.323 4.340 0.000 0.000 0.226 116 R C 2.288 178.488 176.300 -0.166 0.000 1.125 116 R CA 0.526 56.501 56.100 -0.208 0.000 0.966 116 R CB -0.149 30.038 30.300 -0.188 0.000 0.861 116 R HN 0.202 nan 8.270 nan 0.000 0.433 117 R N 0.832 121.222 120.500 -0.183 0.000 2.075 117 R HA -0.029 4.312 4.340 0.000 0.000 0.232 117 R C 1.916 178.140 176.300 -0.127 0.000 1.126 117 R CA 1.102 57.117 56.100 -0.141 0.000 0.963 117 R CB -0.456 29.759 30.300 -0.141 0.000 0.858 117 R HN 0.275 nan 8.270 nan 0.000 0.435 118 L N 0.245 121.357 121.223 -0.186 0.000 2.653 118 L HA 0.241 4.581 4.340 0.000 0.000 0.231 118 L C 0.443 177.287 176.870 -0.044 0.000 1.153 118 L CA 0.104 54.868 54.840 -0.126 0.000 0.933 118 L CB -0.086 41.847 42.059 -0.210 0.000 1.175 118 L HN 0.307 nan 8.230 nan 0.000 0.473 119 G N 1.544 110.309 108.800 -0.058 0.000 2.359 119 G HA2 -0.245 3.715 3.960 0.000 0.000 0.298 119 G HA3 -0.245 3.715 3.960 0.000 0.000 0.298 119 G C 0.365 175.306 174.900 0.069 0.000 1.030 119 G CA 0.211 45.311 45.100 0.000 0.000 1.149 119 G HN 0.509 nan 8.290 nan 0.000 0.512 120 A N 0.478 123.339 122.820 0.069 0.000 2.440 120 A HA 0.692 5.012 4.320 0.000 0.000 0.251 120 A C 0.926 178.719 177.584 0.348 0.000 1.089 120 A CA 0.115 52.294 52.037 0.237 0.000 0.779 120 A CB 0.414 19.547 19.000 0.220 0.000 1.022 120 A HN 0.687 nan 8.150 nan 0.000 0.492 121 R N 0.966 121.659 120.500 0.321 0.000 2.536 121 R HA 0.340 4.681 4.340 0.000 0.000 0.279 121 R C 0.194 176.564 176.300 0.117 0.000 1.001 121 R CA -0.721 55.523 56.100 0.239 0.000 1.027 121 R CB 0.979 31.343 30.300 0.106 0.000 1.096 121 R HN 0.917 nan 8.270 nan 0.000 0.502 126 R N 1.686 122.199 120.500 0.022 0.000 2.771 126 R HA 0.489 4.829 4.340 0.000 0.000 0.274 126 R C -0.979 175.287 176.300 -0.057 0.000 0.987 126 R CA -0.808 55.272 56.100 -0.033 0.000 0.908 126 R CB 2.579 32.826 30.300 -0.089 0.000 1.213 126 R HN 0.302 nan 8.270 nan 0.000 0.468 127 V N 3.324 123.192 119.914 -0.077 0.000 2.385 127 V HA 0.329 4.449 4.120 0.000 0.000 0.269 127 V C -0.136 175.889 176.094 -0.115 0.000 1.043 127 V CA -0.437 61.822 62.300 -0.069 0.000 0.906 127 V CB 1.342 33.136 31.823 -0.047 0.000 0.995 127 V HN 0.357 nan 8.190 nan 0.000 0.467 128 V N 6.119 125.971 119.914 -0.103 0.000 2.531 128 V HA 0.416 4.536 4.120 0.000 0.000 0.301 128 V C 0.118 176.182 176.094 -0.050 0.000 1.034 128 V CA -0.829 61.398 62.300 -0.123 0.000 0.865 128 V CB 1.711 33.422 31.823 -0.188 0.000 0.995 128 V HN 0.654 nan 8.190 nan 0.000 0.424 129 L N 4.787 125.986 121.223 -0.040 0.000 3.634 129 L HA -0.200 4.140 4.340 0.000 0.000 0.423 129 L C 1.498 178.363 176.870 -0.008 0.000 1.253 129 L CA 1.495 56.327 54.840 -0.013 0.000 0.885 129 L CB -1.828 40.237 42.059 0.012 0.000 1.789 129 L HN 1.414 nan 8.230 nan 0.000 0.904 130 G N -0.490 108.299 108.800 -0.019 0.000 2.187 130 G HA2 -0.362 3.598 3.960 0.000 0.000 0.261 130 G HA3 -0.362 3.598 3.960 0.000 0.000 0.261 130 G C 0.445 175.341 174.900 -0.006 0.000 1.000 130 G CA 0.985 46.077 45.100 -0.013 0.000 0.718 130 G HN 0.649 nan 8.290 nan 0.000 0.519 131 R N -0.248 120.248 120.500 -0.006 0.000 2.686 131 R HA 0.587 4.927 4.340 0.000 0.000 0.283 131 R C -0.282 176.021 176.300 0.005 0.000 0.978 131 R CA -0.941 55.163 56.100 0.006 0.000 0.897 131 R CB 0.975 31.285 30.300 0.017 0.000 1.192 131 R HN 0.156 nan 8.270 nan 0.000 0.457 132 E N 2.152 122.361 120.200 0.015 0.000 2.328 132 E HA 0.382 4.732 4.350 0.000 0.000 0.265 132 E C -1.403 175.223 176.600 0.042 0.000 1.057 132 E CA 0.174 56.586 56.400 0.021 0.000 0.916 132 E CB 0.663 30.377 29.700 0.024 0.000 0.993 132 E HN 0.581 nan 8.360 nan 0.000 0.446 133 A N 4.854 127.703 122.820 0.049 0.000 2.365 133 A HA 0.449 4.769 4.320 0.000 0.000 0.318 133 A C -0.941 176.715 177.584 0.120 0.000 1.091 133 A CA -0.924 51.174 52.037 0.102 0.000 0.763 133 A CB 1.120 20.191 19.000 0.118 0.000 1.248 133 A HN 0.637 nan 8.150 nan 0.000 0.442 134 D N 1.463 121.943 120.400 0.133 0.000 2.249 134 D HA 0.469 5.109 4.640 0.000 0.000 0.246 134 D C 0.310 176.542 176.300 -0.114 0.000 1.114 134 D CA 0.556 54.557 54.000 0.001 0.000 0.854 134 D CB 1.774 42.605 40.800 0.051 0.000 1.132 134 D HN 0.676 nan 8.370 nan 0.000 0.461 135 G N 2.020 110.541 108.800 -0.465 0.000 2.348 135 G HA2 0.361 4.321 3.960 0.000 0.000 0.312 135 G HA3 0.361 4.321 3.960 0.000 0.000 0.312 135 G C -0.911 173.525 174.900 -0.773 0.000 1.126 135 G CA -0.598 44.133 45.100 -0.616 0.000 0.865 135 G HN 0.372 nan 8.290 nan 0.000 0.474 136 W N 2.127 123.183 121.300 -0.407 0.000 2.647 136 W HA 0.443 5.103 4.660 0.000 0.000 0.328 136 W C -0.303 176.116 176.519 -0.166 0.000 1.018 136 W CA -1.016 56.207 57.345 -0.203 0.000 1.245 136 W CB 2.320 31.738 29.460 -0.070 0.000 1.356 136 W HN 0.451 nan 8.180 nan 0.000 0.443 137 R N 3.910 124.450 120.500 0.066 0.000 2.338 137 R HA 0.456 4.796 4.340 0.000 0.000 0.317 137 R C -1.279 175.086 176.300 0.109 0.000 0.968 137 R CA -0.204 55.874 56.100 -0.037 0.000 0.849 137 R CB 0.832 31.073 30.300 -0.098 0.000 1.128 137 R HN 0.349 nan 8.270 nan 0.000 0.448 138 Y N 0.090 120.393 120.300 0.005 0.000 2.562 138 Y HA 0.484 5.034 4.550 0.000 0.000 0.345 138 Y C -1.034 174.865 175.900 -0.002 0.000 1.045 138 Y CA -1.374 56.731 58.100 0.009 0.000 1.028 138 Y CB 1.338 39.800 38.460 0.004 0.000 1.297 138 Y HN 0.276 nan 8.280 nan 0.000 0.463 139 Q N 2.860 122.759 119.800 0.165 0.000 2.267 139 Q HA 0.347 4.687 4.340 0.000 0.000 0.255 139 Q C -0.665 175.448 176.000 0.189 0.000 0.923 139 Q CA -0.255 55.604 55.803 0.093 0.000 0.925 139 Q CB 1.392 30.169 28.738 0.064 0.000 1.195 139 Q HN 0.813 nan 8.270 nan 0.000 0.417 140 R N 3.517 124.089 120.500 0.122 0.000 2.390 140 R HA 0.256 4.596 4.340 0.000 0.000 0.291 140 R C -1.976 174.370 176.300 0.076 0.000 1.070 140 R CA -1.640 54.539 56.100 0.133 0.000 1.014 140 R CB 0.214 30.576 30.300 0.103 0.000 1.007 140 R HN 0.331 nan 8.270 nan 0.000 0.466 141 P HA -0.049 nan 4.420 nan 0.000 0.264 141 P C 0.551 177.871 177.300 0.034 0.000 1.236 141 P CA 0.688 63.813 63.100 0.042 0.000 0.811 141 P CB 0.531 32.250 31.700 0.032 0.000 0.840 142 G N 3.755 112.572 108.800 0.028 0.000 2.196 142 G HA2 -0.298 3.662 3.960 0.000 0.000 0.268 142 G HA3 -0.298 3.662 3.960 0.000 0.000 0.268 142 G C 0.071 174.985 174.900 0.023 0.000 0.975 142 G CA 0.658 45.772 45.100 0.023 0.000 0.648 142 G HN 0.674 nan 8.290 nan 0.000 0.538 143 K N -0.717 119.699 120.400 0.028 0.000 2.920 143 K HA 0.600 4.921 4.320 0.000 0.000 0.175 143 K C 0.507 177.120 176.600 0.021 0.000 1.099 143 K CA -0.376 55.928 56.287 0.028 0.000 0.939 143 K CB 0.992 33.514 32.500 0.036 0.000 1.148 143 K HN 1.712 nan 8.250 nan 0.000 0.613 144 G N 2.562 111.368 108.800 0.010 0.000 2.731 144 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 144 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 144 G C -2.946 171.931 174.900 -0.039 0.000 1.395 144 G CA -0.864 44.230 45.100 -0.008 0.000 0.870 144 G HN 0.361 nan 8.290 nan 0.000 0.591 145 P HA 0.652 nan 4.420 nan 0.000 0.281 145 P C -0.463 176.700 177.300 -0.228 0.000 1.264 145 P CA -0.428 62.590 63.100 -0.136 0.000 0.824 145 P CB 1.900 33.535 31.700 -0.108 0.000 1.092 146 S N -0.795 114.642 115.700 -0.438 0.000 2.546 146 S HA 0.626 5.096 4.470 0.000 0.000 0.274 146 S C -1.033 173.207 174.600 -0.601 0.000 1.121 146 S CA -0.364 57.503 58.200 -0.556 0.000 0.887 146 S CB 1.484 64.217 63.200 -0.778 0.000 1.094 146 S HN 0.415 nan 8.310 nan 0.000 0.474 147 T N 2.639 116.974 114.554 -0.365 0.000 2.879 147 T HA 0.544 4.894 4.350 0.000 0.000 0.290 147 T C -1.441 173.122 174.700 -0.228 0.000 0.993 147 T CA -0.419 61.490 62.100 -0.318 0.000 0.975 147 T CB 1.246 69.927 68.868 -0.312 0.000 0.981 147 T HN 0.332 nan 8.240 nan 0.000 0.439 148 L N 4.104 125.225 121.223 -0.170 0.000 2.325 148 L HA 0.580 4.921 4.340 0.000 0.000 0.281 148 L C -1.692 175.097 176.870 -0.135 0.000 1.004 148 L CA -0.831 53.989 54.840 -0.034 0.000 0.823 148 L CB 0.530 42.664 42.059 0.125 0.000 1.236 148 L HN 0.613 nan 8.230 nan 0.000 0.415 149 Y N 5.734 126.086 120.300 0.086 0.000 2.335 149 Y HA 0.572 5.122 4.550 0.000 0.000 0.339 149 Y C -0.356 175.590 175.900 0.077 0.000 0.987 149 Y CA -0.767 57.377 58.100 0.073 0.000 1.140 149 Y CB 1.202 39.676 38.460 0.023 0.000 1.173 149 Y HN 0.301 nan 8.280 nan 0.000 0.486 150 L N 3.304 124.674 121.223 0.244 0.000 2.334 150 L HA 0.278 4.618 4.340 0.000 0.000 0.276 150 L C 0.152 177.108 176.870 0.143 0.000 1.014 150 L CA -0.958 53.970 54.840 0.147 0.000 0.815 150 L CB 1.376 43.529 42.059 0.156 0.000 1.268 150 L HN 0.678 nan 8.230 nan 0.000 0.428 151 D N 1.190 121.635 120.400 0.075 0.000 2.472 151 D HA 0.037 4.677 4.640 0.000 0.000 0.237 151 D C 0.644 176.994 176.300 0.083 0.000 1.141 151 D CA 0.413 54.453 54.000 0.066 0.000 0.875 151 D CB 1.770 42.590 40.800 0.034 0.000 1.192 151 D HN 0.680 nan 8.370 nan 0.000 0.450 152 A N 3.755 126.621 122.820 0.077 0.000 1.935 152 A HA 0.116 4.436 4.320 0.000 0.000 0.214 152 A C 2.007 179.629 177.584 0.062 0.000 1.178 152 A CA 1.434 53.520 52.037 0.082 0.000 0.640 152 A CB -0.412 18.628 19.000 0.066 0.000 0.825 152 A HN 0.640 nan 8.150 nan 0.000 0.447 153 A N 0.037 122.885 122.820 0.046 0.000 1.874 153 A HA 0.220 4.540 4.320 0.000 0.000 0.214 153 A C 1.689 179.293 177.584 0.034 0.000 1.189 153 A CA 1.459 53.518 52.037 0.037 0.000 0.615 153 A CB -0.687 18.331 19.000 0.031 0.000 0.830 153 A HN 0.832 nan 8.150 nan 0.000 0.443 154 S N -2.437 113.282 115.700 0.031 0.000 2.718 154 S HA 0.550 5.020 4.470 0.000 0.000 0.300 154 S C 0.972 175.578 174.600 0.010 0.000 1.117 154 S CA -0.052 58.161 58.200 0.021 0.000 1.002 154 S CB 1.314 64.526 63.200 0.021 0.000 1.092 154 S HN 0.595 nan 8.310 nan 0.000 0.542 155 G N 0.554 109.347 108.800 -0.011 0.000 2.848 155 G HA2 0.191 4.151 3.960 0.000 0.000 0.208 155 G HA3 0.191 4.151 3.960 0.000 0.000 0.208 155 G C 0.626 175.458 174.900 -0.113 0.000 1.152 155 G CA 0.462 45.534 45.100 -0.047 0.000 0.789 155 G HN 1.030 nan 8.290 nan 0.000 0.531 156 T N 0.410 114.899 114.554 -0.109 0.000 2.884 156 T HA 0.477 4.827 4.350 0.000 0.000 0.298 156 T C -2.469 172.079 174.700 -0.254 0.000 0.998 156 T CA -1.869 60.099 62.100 -0.220 0.000 1.124 156 T CB 2.152 70.950 68.868 -0.118 0.000 0.931 156 T HN -0.065 nan 8.240 nan 0.000 0.531 157 P HA 0.217 nan 4.420 nan 0.000 0.271 157 P C 0.085 177.358 177.300 -0.045 0.000 1.218 157 P CA -0.455 62.425 63.100 -0.366 0.000 0.780 157 P CB 1.156 32.342 31.700 -0.856 0.000 0.901 158 L N 1.125 122.444 121.223 0.160 0.000 2.600 158 L HA 0.321 4.661 4.340 0.000 0.000 0.213 158 L C 1.337 178.365 176.870 0.264 0.000 1.045 158 L CA 0.328 55.301 54.840 0.223 0.000 0.863 158 L CB 0.301 42.434 42.059 0.123 0.000 1.189 158 L HN 0.372 nan 8.230 nan 0.000 0.484 159 R N 0.554 121.218 120.500 0.273 0.000 2.584 159 R HA 0.490 4.830 4.340 0.000 0.000 0.276 159 R C -1.589 174.861 176.300 0.250 0.000 1.046 159 R CA -0.412 55.789 56.100 0.168 0.000 0.906 159 R CB 1.979 32.343 30.300 0.107 0.000 1.215 159 R HN -0.074 nan 8.270 nan 0.000 0.449 160 M N 5.311 124.981 119.600 0.117 0.000 2.134 160 M HA 0.399 4.879 4.480 0.000 0.000 0.310 160 M C -1.694 174.572 176.300 -0.057 0.000 0.966 160 M CA -0.796 54.560 55.300 0.094 0.000 0.922 160 M CB 1.731 34.445 32.600 0.191 0.000 1.537 160 M HN 0.386 nan 8.290 nan 0.000 0.424 161 V N 4.136 124.014 119.914 -0.059 0.000 2.384 161 V HA 0.449 4.569 4.120 0.000 0.000 0.287 161 V C -0.215 175.784 176.094 -0.157 0.000 1.020 161 V CA -0.490 61.731 62.300 -0.131 0.000 0.850 161 V CB 1.710 33.494 31.823 -0.065 0.000 0.987 161 V HN 0.839 nan 8.190 nan 0.000 0.436 162 T N 4.256 118.694 114.554 -0.193 0.000 2.853 162 T HA 0.725 5.076 4.350 0.000 0.000 0.317 162 T C 0.378 175.000 174.700 -0.129 0.000 1.059 162 T CA 0.316 62.321 62.100 -0.158 0.000 0.954 162 T CB 0.793 69.571 68.868 -0.151 0.000 0.994 162 T HN 1.415 nan 8.240 nan 0.000 0.479 168 R N 1.768 122.309 120.500 0.067 0.000 2.500 168 R HA 0.378 4.718 4.340 0.000 0.000 0.281 168 R C -0.101 176.281 176.300 0.138 0.000 0.953 168 R CA 1.419 57.593 56.100 0.123 0.000 1.108 168 R CB -0.136 30.243 30.300 0.131 0.000 0.901 168 R HN 0.712 nan 8.270 nan 0.000 0.410 169 A N 3.249 126.168 122.820 0.164 0.000 2.547 169 A HA 0.398 4.718 4.320 0.000 0.000 0.297 169 A C -0.818 176.676 177.584 -0.148 0.000 1.056 169 A CA -0.568 51.481 52.037 0.019 0.000 0.688 169 A CB 1.657 20.627 19.000 -0.049 0.000 1.282 169 A HN 0.809 nan 8.150 nan 0.000 0.400 170 S N 2.106 117.477 115.700 -0.548 0.000 2.586 170 S HA 0.771 5.242 4.470 0.000 0.000 0.274 170 S C -0.375 173.792 174.600 -0.721 0.000 1.281 170 S CA -0.512 56.999 58.200 -1.148 0.000 1.035 170 S CB 0.656 62.998 63.200 -1.429 0.000 0.962 170 S HN 0.648 nan 8.310 nan 0.000 0.512 171 L N 2.280 122.992 121.223 -0.850 0.000 2.385 171 L HA 0.583 4.923 4.340 0.000 0.000 0.273 171 L C -0.035 176.379 176.870 -0.759 0.000 0.990 171 L CA -0.376 53.975 54.840 -0.816 0.000 0.821 171 L CB 1.922 43.206 42.059 -1.292 0.000 1.279 171 L HN 0.908 nan 8.230 nan 0.000 0.412 172 R N 1.898 122.079 120.500 -0.532 0.000 2.502 172 R HA 0.446 4.786 4.340 0.000 0.000 0.300 172 R C -1.451 174.460 176.300 -0.648 0.000 0.984 172 R CA -0.525 55.272 56.100 -0.504 0.000 0.882 172 R CB 1.727 31.743 30.300 -0.473 0.000 1.180 172 R HN 0.509 nan 8.270 nan 0.000 0.444 173 D N 3.753 123.862 120.400 -0.485 0.000 2.198 173 D HA 0.265 4.905 4.640 0.000 0.000 0.247 173 D C -0.859 175.115 176.300 -0.543 0.000 1.010 173 D CA -0.029 53.727 54.000 -0.407 0.000 0.880 173 D CB 1.123 41.899 40.800 -0.040 0.000 1.209 173 D HN 0.353 nan 8.370 nan 0.000 0.451 174 F N 1.398 121.405 119.950 0.096 0.000 2.451 174 F HA 0.291 4.818 4.527 0.000 0.000 0.367 174 F C -1.574 174.259 175.800 0.055 0.000 1.100 174 F CA -1.853 56.205 58.000 0.097 0.000 1.171 174 F CB 1.621 40.688 39.000 0.112 0.000 1.405 174 F HN 0.118 nan 8.300 nan 0.000 0.482 175 P HA -0.040 nan 4.420 nan 0.000 0.229 175 P C -0.035 177.326 177.300 0.101 0.000 1.160 175 P CA 0.987 64.145 63.100 0.098 0.000 0.777 175 P CB 0.238 31.972 31.700 0.057 0.000 0.814 176 N N -1.776 116.996 118.700 0.120 0.000 2.664 176 N HA 0.075 4.815 4.740 0.000 0.000 0.287 176 N C -0.946 174.636 175.510 0.120 0.000 1.869 176 N CA -0.578 52.537 53.050 0.108 0.000 0.832 176 N CB -0.676 37.873 38.487 0.105 0.000 1.293 176 N HN -0.292 nan 8.380 nan 0.000 0.498 177 V N 0.576 120.569 119.914 0.131 0.000 2.557 177 V HA 0.120 4.240 4.120 0.000 0.000 0.301 177 V C 0.747 176.927 176.094 0.144 0.000 1.026 177 V CA 0.214 62.604 62.300 0.151 0.000 1.137 177 V CB 0.471 32.362 31.823 0.114 0.000 0.917 177 V HN 0.612 nan 8.190 nan 0.000 0.484 178 S N 3.309 119.113 115.700 0.172 0.000 2.501 178 S HA 0.413 4.883 4.470 0.000 0.000 0.301 178 S C 0.368 175.090 174.600 0.203 0.000 1.096 178 S CA -0.739 57.562 58.200 0.168 0.000 1.063 178 S CB 1.536 64.839 63.200 0.172 0.000 1.042 178 S HN 0.811 nan 8.310 nan 0.000 0.494 179 E N 2.133 122.437 120.200 0.173 0.000 2.451 179 E HA 0.295 4.645 4.350 0.000 0.000 0.194 179 E C 0.514 177.211 176.600 0.163 0.000 1.027 179 E CA -0.349 56.163 56.400 0.187 0.000 0.914 179 E CB 0.685 30.477 29.700 0.154 0.000 1.054 179 E HN 0.698 nan 8.360 nan 0.000 0.461 180 A N 2.039 124.952 122.820 0.155 0.000 2.386 180 A HA 0.123 4.443 4.320 0.000 0.000 0.246 180 A C 0.255 177.927 177.584 0.146 0.000 1.089 180 A CA -0.488 51.630 52.037 0.135 0.000 0.790 180 A CB 0.156 19.230 19.000 0.124 0.000 1.042 180 A HN 0.239 nan 8.150 nan 0.000 0.497 181 E N 0.147 120.419 120.200 0.119 0.000 2.452 181 E HA 0.284 4.634 4.350 0.000 0.000 0.261 181 E C -0.933 175.747 176.600 0.132 0.000 0.987 181 E CA 0.406 56.876 56.400 0.116 0.000 0.926 181 E CB -0.047 29.704 29.700 0.085 0.000 0.934 181 E HN 0.351 nan 8.360 nan 0.000 0.452 182 I N 4.722 125.383 120.570 0.152 0.000 2.315 182 I HA 0.292 4.462 4.170 0.000 0.000 0.291 182 I C -1.997 174.154 176.117 0.058 0.000 1.006 182 I CA -2.494 58.886 61.300 0.132 0.000 1.265 182 I CB 1.147 39.277 38.000 0.217 0.000 1.387 182 I HN 0.507 nan 8.210 nan 0.000 0.475 183 P HA 0.127 nan 4.420 nan 0.000 0.274 183 P C -0.012 177.244 177.300 -0.074 0.000 1.231 183 P CA -0.294 62.784 63.100 -0.037 0.000 0.790 183 P CB 0.768 32.432 31.700 -0.059 0.000 0.951 184 D N 1.213 121.596 120.400 -0.029 0.000 2.158 184 D HA -0.183 4.458 4.640 0.000 0.000 0.197 184 D C 1.932 178.180 176.300 -0.088 0.000 0.995 184 D CA 1.898 55.892 54.000 -0.010 0.000 0.846 184 D CB -0.673 40.118 40.800 -0.014 0.000 0.941 184 D HN 0.394 nan 8.370 nan 0.000 0.456 185 A N 0.631 123.367 122.820 -0.140 0.000 1.948 185 A HA -0.189 4.131 4.320 0.000 0.000 0.220 185 A C 2.523 179.921 177.584 -0.310 0.000 1.177 185 A CA 1.353 53.279 52.037 -0.186 0.000 0.636 185 A CB -0.786 18.120 19.000 -0.157 0.000 0.815 185 A HN 0.176 nan 8.150 nan 0.000 0.449 186 V N -1.720 117.901 119.914 -0.489 0.000 2.469 186 V HA -0.231 3.889 4.120 0.000 0.000 0.251 186 V C 1.663 177.221 176.094 -0.894 0.000 1.064 186 V CA 1.809 63.570 62.300 -0.898 0.000 1.066 186 V CB -0.847 30.140 31.823 -1.394 0.000 0.667 186 V HN 0.582 nan 8.190 nan 0.000 0.461 187 F N -0.376 119.377 119.950 -0.328 0.000 2.639 187 F HA 0.503 5.030 4.527 0.000 0.000 0.300 187 F C 1.827 177.475 175.800 -0.253 0.000 1.109 187 F CA -0.038 57.798 58.000 -0.272 0.000 1.335 187 F CB -0.763 38.101 39.000 -0.226 0.000 1.014 187 F HN 0.016 nan 8.300 nan 0.000 0.537 188 A N 0.830 123.554 122.820 -0.160 0.000 1.972 188 A HA 0.232 4.552 4.320 0.000 0.000 0.219 188 A C 1.868 179.241 177.584 -0.350 0.000 1.169 188 A CA 0.994 52.905 52.037 -0.211 0.000 0.635 188 A CB -0.862 18.006 19.000 -0.219 0.000 0.810 188 A HN 0.769 nan 8.150 nan 0.000 0.446 189 A N -1.976 120.550 122.820 -0.489 0.000 2.815 189 A HA -0.075 4.245 4.320 0.000 0.000 0.292 189 A C 0.121 176.659 177.584 -1.744 0.000 1.457 189 A CA 1.226 52.651 52.037 -1.021 0.000 0.735 189 A CB -1.750 16.912 19.000 -0.564 0.000 1.056 189 A HN 0.482 nan 8.150 nan 0.000 0.474 190 K N -0.335 119.275 120.400 -1.316 0.000 2.542 190 K HA 0.444 4.765 4.320 0.000 0.000 0.259 190 K C 0.386 176.832 176.600 -0.257 0.000 0.932 190 K CA -0.476 55.324 56.287 -0.811 0.000 0.820 190 K CB 1.858 34.118 32.500 -0.400 0.000 1.345 190 K HN 0.760 nan 8.250 nan 0.000 0.432 191 R N 0.000 120.615 120.500 0.192 0.000 2.786 191 R HA 0.000 4.340 4.340 0.000 0.000 0.208 191 R CA 0.000 56.283 56.100 0.304 0.000 0.921 191 R CB 0.000 30.463 30.300 0.272 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535