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 1yym_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.487 176.600 -0.188 0.000 1.382 1 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 V N -2.372 117.295 119.914 -0.413 0.000 3.344 2 V HA 0.726 4.901 4.120 0.093 0.000 0.301 2 V C -1.022 174.959 176.094 -0.188 0.000 1.286 2 V CA -0.620 61.472 62.300 -0.347 0.000 1.028 2 V CB 2.051 33.550 31.823 -0.539 0.000 1.223 2 V HN 0.235 nan 8.190 nan 0.000 0.478 3 Q N 0.597 120.317 119.800 -0.133 0.000 2.313 3 Q HA 0.560 4.956 4.340 0.093 0.000 0.255 3 Q C -1.816 174.170 176.000 -0.023 0.000 0.944 3 Q CA -0.109 55.669 55.803 -0.041 0.000 0.881 3 Q CB 2.104 30.825 28.738 -0.030 0.000 1.375 3 Q HN 0.818 nan 8.270 nan 0.000 0.422 4 L N 2.331 123.567 121.223 0.022 0.000 2.325 4 L HA 0.682 5.078 4.340 0.093 0.000 0.281 4 L C -0.396 176.491 176.870 0.029 0.000 1.004 4 L CA -1.042 53.809 54.840 0.019 0.000 0.823 4 L CB 1.832 43.914 42.059 0.039 0.000 1.236 4 L HN 0.212 nan 8.230 nan 0.000 0.415 5 V N 2.803 122.718 119.914 0.002 0.000 2.448 5 V HA 0.381 4.557 4.120 0.093 0.000 0.295 5 V C -0.079 176.025 176.094 0.017 0.000 1.025 5 V CA -0.732 61.579 62.300 0.019 0.000 0.859 5 V CB 1.943 33.769 31.823 0.004 0.000 0.988 5 V HN 0.714 nan 8.190 nan 0.000 0.431 6 E N 1.807 122.040 120.200 0.056 0.000 2.232 6 E HA 0.540 4.946 4.350 0.093 0.000 0.265 6 E C -0.064 176.575 176.600 0.065 0.000 1.001 6 E CA -0.571 55.880 56.400 0.085 0.000 0.870 6 E CB 1.699 31.493 29.700 0.157 0.000 1.175 6 E HN 0.796 nan 8.360 nan 0.000 0.407 7 S N -0.019 115.722 115.700 0.068 0.000 2.617 7 S HA 0.336 4.861 4.470 0.093 0.000 0.259 7 S C 0.679 175.302 174.600 0.039 0.000 1.301 7 S CA -0.671 57.553 58.200 0.041 0.000 0.984 7 S CB 0.685 63.907 63.200 0.036 0.000 0.954 7 S HN 0.606 nan 8.310 nan 0.000 0.572 8 G N -0.444 108.368 108.800 0.020 0.000 2.634 8 G HA2 0.496 4.511 3.960 0.093 0.000 0.255 8 G HA3 0.496 4.511 3.960 0.093 0.000 0.255 8 G C 0.250 175.153 174.900 0.004 0.000 1.205 8 G CA -0.476 44.630 45.100 0.010 0.000 0.884 8 G HN 1.180 nan 8.290 nan 0.000 0.549 9 A N -0.182 122.634 122.820 -0.006 0.000 2.507 9 A HA 0.446 4.822 4.320 0.093 0.000 0.235 9 A C 0.412 177.985 177.584 -0.018 0.000 1.070 9 A CA 0.357 52.386 52.037 -0.013 0.000 0.768 9 A CB 0.198 19.179 19.000 -0.031 0.000 1.011 9 A HN 0.603 nan 8.150 nan 0.000 0.502 10 E N -0.149 120.041 120.200 -0.016 0.000 2.293 10 E HA 0.481 4.887 4.350 0.093 0.000 0.270 10 E C -1.344 175.258 176.600 0.003 0.000 0.879 10 E CA -0.696 55.695 56.400 -0.015 0.000 0.756 10 E CB 2.116 31.795 29.700 -0.034 0.000 1.208 10 E HN 0.649 nan 8.360 nan 0.000 0.428 11 V N -0.160 119.768 119.914 0.024 0.000 2.378 11 V HA 0.623 4.798 4.120 0.093 0.000 0.288 11 V C -0.436 175.712 176.094 0.090 0.000 1.016 11 V CA -0.833 61.515 62.300 0.081 0.000 0.840 11 V CB 1.406 33.296 31.823 0.113 0.000 0.994 11 V HN 0.408 nan 8.190 nan 0.000 0.431 12 K N 2.679 123.139 120.400 0.101 0.000 2.340 12 K HA 0.655 5.031 4.320 0.093 0.000 0.244 12 K C -0.887 175.759 176.600 0.076 0.000 0.973 12 K CA -1.021 55.304 56.287 0.063 0.000 0.828 12 K CB 2.690 35.203 32.500 0.022 0.000 1.226 12 K HN 0.716 nan 8.250 nan 0.000 0.437 13 K N 1.665 122.090 120.400 0.041 0.000 2.118 13 K HA 0.364 4.740 4.320 0.093 0.000 0.267 13 K C -2.554 174.054 176.600 0.014 0.000 0.991 13 K CA -2.034 54.268 56.287 0.025 0.000 0.916 13 K CB 0.689 33.196 32.500 0.010 0.000 1.041 13 K HN 0.144 nan 8.250 nan 0.000 0.455 14 P HA 0.052 nan 4.420 nan 0.000 0.264 14 P C 0.141 177.439 177.300 -0.004 0.000 1.193 14 P CA 0.864 63.966 63.100 0.004 0.000 0.763 14 P CB 0.701 32.399 31.700 -0.003 0.000 0.810 15 G N 1.673 110.469 108.800 -0.005 0.000 2.194 15 G HA2 -0.233 3.783 3.960 0.093 0.000 0.236 15 G HA3 -0.233 3.783 3.960 0.093 0.000 0.236 15 G C 0.499 175.389 174.900 -0.017 0.000 0.987 15 G CA 0.319 45.412 45.100 -0.011 0.000 0.635 15 G HN 0.753 nan 8.290 nan 0.000 0.520 16 S N -0.242 115.448 115.700 -0.017 0.000 2.666 16 S HA 0.849 5.374 4.470 0.093 0.000 0.279 16 S C 0.323 174.901 174.600 -0.038 0.000 1.149 16 S CA 0.670 58.855 58.200 -0.024 0.000 1.020 16 S CB 1.802 64.991 63.200 -0.018 0.000 1.127 16 S HN 1.897 nan 8.310 nan 0.000 0.537 17 S N -1.163 114.507 115.700 -0.049 0.000 2.599 17 S HA 0.783 5.309 4.470 0.093 0.000 0.287 17 S C -0.959 173.589 174.600 -0.086 0.000 1.105 17 S CA -0.746 57.411 58.200 -0.072 0.000 0.899 17 S CB 1.310 64.465 63.200 -0.076 0.000 1.100 17 S HN 1.212 nan 8.310 nan 0.000 0.482 18 V N 0.589 120.428 119.914 -0.125 0.000 2.914 18 V HA 0.815 4.990 4.120 0.093 0.000 0.314 18 V C -1.442 174.546 176.094 -0.175 0.000 1.084 18 V CA -0.837 61.375 62.300 -0.146 0.000 0.963 18 V CB 2.189 33.897 31.823 -0.191 0.000 1.025 18 V HN 1.105 nan 8.190 nan 0.000 0.432 19 K N 4.200 124.513 120.400 -0.144 0.000 2.656 19 K HA 0.632 5.007 4.320 0.093 0.000 0.241 19 K C -1.611 174.935 176.600 -0.091 0.000 0.967 19 K CA -0.442 55.771 56.287 -0.123 0.000 0.946 19 K CB 1.646 34.106 32.500 -0.066 0.000 1.164 19 K HN 0.549 nan 8.250 nan 0.000 0.459 20 V N 3.080 122.871 119.914 -0.204 0.000 2.546 20 V HA 0.342 4.518 4.120 0.093 0.000 0.284 20 V C 0.173 176.263 176.094 -0.007 0.000 1.050 20 V CA -0.530 61.681 62.300 -0.149 0.000 0.981 20 V CB 1.265 32.894 31.823 -0.323 0.000 0.990 20 V HN 0.879 nan 8.190 nan 0.000 0.474 21 S N 3.307 119.052 115.700 0.076 0.000 2.578 21 S HA 0.669 5.195 4.470 0.093 0.000 0.301 21 S C -0.694 173.943 174.600 0.062 0.000 1.091 21 S CA -0.725 57.452 58.200 -0.039 0.000 1.032 21 S CB 1.748 64.878 63.200 -0.116 0.000 1.064 21 S HN 0.909 nan 8.310 nan 0.000 0.508 22 c N 3.005 121.558 118.600 -0.078 0.000 2.522 22 c HA 0.586 5.212 4.570 0.093 0.000 0.344 22 c C -0.587 173.383 174.090 -0.200 0.000 1.104 22 c CA -0.557 55.724 56.329 -0.081 0.000 1.317 22 c CB 0.081 42.519 42.510 -0.120 0.000 1.896 22 c HN 1.068 nan 8.230 nan 0.000 0.443 23 K N 4.111 124.422 120.400 -0.149 0.000 2.227 23 K HA 0.706 5.082 4.320 0.093 0.000 0.280 23 K C -0.167 176.363 176.600 -0.115 0.000 1.041 23 K CA -0.060 56.129 56.287 -0.163 0.000 0.905 23 K CB 1.264 33.687 32.500 -0.130 0.000 1.068 23 K HN 0.836 nan 8.250 nan 0.000 0.470 24 A N 2.691 125.446 122.820 -0.107 0.000 2.292 24 A HA 0.520 4.896 4.320 0.093 0.000 0.319 24 A C -0.691 176.875 177.584 -0.030 0.000 1.206 24 A CA -0.523 51.506 52.037 -0.014 0.000 0.835 24 A CB 0.894 19.992 19.000 0.163 0.000 1.164 24 A HN 0.767 nan 8.150 nan 0.000 0.505 25 S N 0.829 116.497 115.700 -0.054 0.000 2.588 25 S HA 0.819 5.345 4.470 0.093 0.000 0.275 25 S C 0.396 174.945 174.600 -0.085 0.000 1.130 25 S CA 0.205 58.370 58.200 -0.058 0.000 0.855 25 S CB 1.433 64.600 63.200 -0.054 0.000 1.116 25 S HN 2.547 nan 8.310 nan 0.000 0.472 26 G N 0.435 109.197 108.800 -0.064 0.000 2.253 26 G HA2 0.006 4.022 3.960 0.093 0.000 0.209 26 G HA3 0.006 4.022 3.960 0.093 0.000 0.209 26 G C -0.331 174.538 174.900 -0.052 0.000 0.997 26 G CA 0.364 45.422 45.100 -0.069 0.000 0.640 26 G HN 1.053 nan 8.290 nan 0.000 0.496 27 D N -1.179 119.197 120.400 -0.040 0.000 2.713 27 D HA 0.473 5.169 4.640 0.093 0.000 0.306 27 D C -0.299 176.071 176.300 0.116 0.000 1.299 27 D CA 0.306 54.331 54.000 0.041 0.000 0.823 27 D CB 0.445 41.298 40.800 0.089 0.000 1.353 27 D HN -0.002 nan 8.370 nan 0.000 0.447 28 T N 2.282 116.960 114.554 0.208 0.000 2.751 28 T HA 0.040 4.446 4.350 0.093 0.000 0.279 28 T C 1.218 176.133 174.700 0.357 0.000 0.941 28 T CA 0.057 62.307 62.100 0.251 0.000 1.192 28 T CB -0.442 68.565 68.868 0.231 0.000 0.883 28 T HN 0.260 nan 8.240 nan 0.000 0.534 29 F N 4.996 125.036 119.950 0.150 0.000 2.032 29 F HA -0.247 4.336 4.527 0.092 0.000 0.297 29 F C 2.050 178.034 175.800 0.307 0.000 1.125 29 F CA 1.947 60.066 58.000 0.198 0.000 1.202 29 F CB -0.387 38.684 39.000 0.118 0.000 0.958 29 F HN 0.728 nan 8.300 nan 0.000 0.491 30 I N -1.198 119.534 120.570 0.269 0.000 3.164 30 I HA -0.163 4.063 4.170 0.093 0.000 0.278 30 I C 1.558 177.720 176.117 0.076 0.000 1.320 30 I CA 1.146 62.515 61.300 0.115 0.000 1.422 30 I CB -0.630 37.459 38.000 0.149 0.000 1.066 30 I HN 0.185 nan 8.210 nan 0.000 0.503 31 R N -0.171 120.435 120.500 0.178 0.000 2.334 31 R HA 0.226 4.622 4.340 0.093 0.000 0.220 31 R C -0.769 175.456 176.300 -0.124 0.000 0.917 31 R CA 0.053 56.188 56.100 0.059 0.000 1.073 31 R CB 0.135 30.567 30.300 0.220 0.000 1.056 31 R HN 0.339 nan 8.270 nan 0.000 0.506 32 Y N -0.460 119.713 120.300 -0.212 0.000 2.524 32 Y HA 0.252 4.857 4.550 0.093 0.000 0.344 32 Y C 0.322 175.870 175.900 -0.588 0.000 1.012 32 Y CA -1.308 56.523 58.100 -0.447 0.000 1.068 32 Y CB 1.930 39.972 38.460 -0.696 0.000 1.249 32 Y HN -0.147 nan 8.280 nan 0.000 0.468 33 S N 1.393 116.810 115.700 -0.472 0.000 2.501 33 S HA 0.832 5.358 4.470 0.093 0.000 0.301 33 S C -1.305 172.968 174.600 -0.545 0.000 1.096 33 S CA -0.633 57.369 58.200 -0.329 0.000 1.063 33 S CB 0.841 63.938 63.200 -0.172 0.000 1.042 33 S HN 0.352 nan 8.310 nan 0.000 0.494 34 F N 0.545 120.434 119.950 -0.101 0.000 2.532 34 F HA 0.647 5.229 4.527 0.092 0.000 0.321 34 F C 0.607 176.305 175.800 -0.170 0.000 1.089 34 F CA -0.505 57.398 58.000 -0.160 0.000 0.926 34 F CB 2.641 41.526 39.000 -0.191 0.000 1.168 34 F HN 0.578 nan 8.300 nan 0.000 0.459 35 T N 0.521 115.009 114.554 -0.109 0.000 2.907 35 T HA 0.407 4.812 4.350 0.093 0.000 0.292 35 T C -1.581 172.931 174.700 -0.313 0.000 1.043 35 T CA -0.734 61.268 62.100 -0.164 0.000 1.003 35 T CB 1.182 69.986 68.868 -0.107 0.000 1.084 35 T HN 0.427 nan 8.240 nan 0.000 0.483 36 W N 1.253 122.465 121.300 -0.148 0.000 2.632 36 W HA 0.672 5.385 4.660 0.089 0.000 0.328 36 W C -1.005 175.494 176.519 -0.033 0.000 1.044 36 W CA -0.563 56.763 57.345 -0.031 0.000 1.225 36 W CB 1.552 31.028 29.460 0.027 0.000 1.396 36 W HN 0.360 nan 8.180 nan 0.000 0.499 37 V N 3.862 124.001 119.914 0.375 0.000 2.709 37 V HA 0.615 4.790 4.120 0.093 0.000 0.308 37 V C -0.412 175.898 176.094 0.360 0.000 1.062 37 V CA -1.394 61.123 62.300 0.363 0.000 0.901 37 V CB 1.836 33.936 31.823 0.461 0.000 1.003 37 V HN 0.572 nan 8.190 nan 0.000 0.425 38 R N 2.639 123.235 120.500 0.160 0.000 2.711 38 R HA 0.826 5.222 4.340 0.093 0.000 0.284 38 R C -0.838 175.453 176.300 -0.014 0.000 0.968 38 R CA -0.860 55.138 56.100 -0.170 0.000 0.924 38 R CB 2.018 32.022 30.300 -0.493 0.000 1.162 38 R HN 0.671 nan 8.270 nan 0.000 0.465 39 Q N 2.062 121.807 119.800 -0.090 0.000 2.337 39 Q HA 0.461 4.857 4.340 0.093 0.000 0.260 39 Q C -1.288 174.694 176.000 -0.030 0.000 0.982 39 Q CA -0.562 55.263 55.803 0.036 0.000 0.734 39 Q CB 1.974 30.835 28.738 0.204 0.000 1.272 39 Q HN 0.882 nan 8.270 nan 0.000 0.461 40 A N 4.941 127.755 122.820 -0.009 0.000 2.425 40 A HA 0.463 4.839 4.320 0.093 0.000 0.242 40 A C -2.177 175.430 177.584 0.038 0.000 1.077 40 A CA -1.051 50.991 52.037 0.009 0.000 0.781 40 A CB -0.184 18.833 19.000 0.029 0.000 1.020 40 A HN 0.645 nan 8.150 nan 0.000 0.494 41 P HA 0.061 nan 4.420 nan 0.000 0.260 41 P C 0.861 178.201 177.300 0.067 0.000 1.185 41 P CA 1.714 64.853 63.100 0.065 0.000 0.763 41 P CB 0.305 32.056 31.700 0.086 0.000 0.776 42 G N 1.895 110.733 108.800 0.064 0.000 2.179 42 G HA2 -0.239 3.776 3.960 0.093 0.000 0.260 42 G HA3 -0.239 3.776 3.960 0.093 0.000 0.260 42 G C 0.186 175.118 174.900 0.055 0.000 0.977 42 G CA 0.202 45.338 45.100 0.061 0.000 0.641 42 G HN 0.563 nan 8.290 nan 0.000 0.533 43 Q N -0.361 119.473 119.800 0.057 0.000 2.427 43 Q HA 0.726 5.122 4.340 0.093 0.000 0.232 43 Q C 1.102 177.140 176.000 0.063 0.000 1.018 43 Q CA 0.297 56.133 55.803 0.055 0.000 0.965 43 Q CB 0.674 29.443 28.738 0.053 0.000 1.232 43 Q HN 0.514 nan 8.270 nan 0.000 0.510 44 G N -0.614 108.224 108.800 0.064 0.000 2.510 44 G HA2 0.510 4.526 3.960 0.093 0.000 0.280 44 G HA3 0.510 4.526 3.960 0.093 0.000 0.280 44 G C -0.842 174.120 174.900 0.103 0.000 1.386 44 G CA -0.648 44.496 45.100 0.073 0.000 1.047 44 G HN 0.395 nan 8.290 nan 0.000 0.527 45 L N -0.278 121.017 121.223 0.120 0.000 2.375 45 L HA 0.461 4.857 4.340 0.093 0.000 0.271 45 L C 0.251 177.235 176.870 0.189 0.000 1.107 45 L CA -0.220 54.727 54.840 0.177 0.000 0.806 45 L CB 1.367 43.541 42.059 0.191 0.000 1.146 45 L HN 0.569 nan 8.230 nan 0.000 0.447 46 E N 1.749 122.082 120.200 0.221 0.000 2.241 46 E HA 0.146 4.552 4.350 0.093 0.000 0.263 46 E C -1.667 175.123 176.600 0.316 0.000 0.882 46 E CA -0.765 55.778 56.400 0.238 0.000 0.769 46 E CB 1.231 31.033 29.700 0.171 0.000 1.185 46 E HN 0.476 nan 8.360 nan 0.000 0.415 47 W N 6.540 127.939 121.300 0.164 0.000 2.303 47 W HA 0.157 4.871 4.660 0.090 0.000 0.318 47 W C 0.283 176.921 176.519 0.199 0.000 1.362 47 W CA 0.143 57.593 57.345 0.176 0.000 1.234 47 W CB 0.712 30.255 29.460 0.137 0.000 1.248 47 W HN 0.725 nan 8.180 nan 0.000 0.546 48 M N 4.263 123.772 119.600 -0.150 0.000 2.800 48 M HA 0.363 4.898 4.480 0.093 0.000 0.257 48 M C 0.950 177.011 176.300 -0.398 0.000 1.309 48 M CA 0.906 56.154 55.300 -0.086 0.000 1.202 48 M CB 0.329 32.980 32.600 0.085 0.000 1.273 48 M HN 0.515 nan 8.290 nan 0.000 0.528 49 G N 0.547 108.736 108.800 -1.018 0.000 2.328 49 G HA2 0.482 4.498 3.960 0.093 0.000 0.295 49 G HA3 0.482 4.498 3.960 0.093 0.000 0.295 49 G C -2.027 172.418 174.900 -0.758 0.000 1.413 49 G CA -0.896 43.578 45.100 -1.044 0.000 0.817 49 G HN 0.194 nan 8.290 nan 0.000 0.546 50 R N -0.163 120.119 120.500 -0.364 0.000 2.584 50 R HA 0.742 5.138 4.340 0.093 0.000 0.276 50 R C -1.009 175.270 176.300 -0.035 0.000 1.046 50 R CA -0.784 55.285 56.100 -0.052 0.000 0.906 50 R CB 1.972 32.404 30.300 0.219 0.000 1.215 50 R HN 0.714 nan 8.270 nan 0.000 0.449 51 I N 1.130 121.714 120.570 0.023 0.000 4.412 51 I HA 0.486 4.712 4.170 0.093 0.000 0.217 51 I C -0.206 175.929 176.117 0.030 0.000 1.248 51 I CA -0.405 60.901 61.300 0.010 0.000 1.427 51 I CB 2.205 40.254 38.000 0.081 0.000 1.430 51 I HN 0.824 nan 8.210 nan 0.000 0.486 52 T N -0.089 114.474 114.554 0.015 0.000 3.408 52 T HA 0.121 4.527 4.350 0.093 0.000 0.273 52 T C 1.167 175.888 174.700 0.036 0.000 0.983 52 T CA 0.339 62.455 62.100 0.026 0.000 1.087 52 T CB -0.075 68.757 68.868 -0.060 0.000 1.170 52 T HN 0.460 nan 8.240 nan 0.000 0.456 53 I N 1.421 121.999 120.570 0.012 0.000 2.454 53 I HA 0.039 4.265 4.170 0.093 0.000 0.254 53 I C 1.375 177.508 176.117 0.027 0.000 1.156 53 I CA 1.274 62.590 61.300 0.026 0.000 1.433 53 I CB -0.179 37.823 38.000 0.003 0.000 1.082 53 I HN 0.110 nan 8.210 nan 0.000 0.432 54 L N -0.143 121.089 121.223 0.015 0.000 2.590 54 L HA 0.166 4.562 4.340 0.093 0.000 0.227 54 L C 0.701 177.580 176.870 0.014 0.000 1.099 54 L CA 0.615 55.462 54.840 0.012 0.000 0.872 54 L CB -0.543 41.516 42.059 0.000 0.000 1.088 54 L HN 0.272 nan 8.230 nan 0.000 0.479 55 D N -0.212 120.203 120.400 0.025 0.000 2.772 55 D HA -0.189 4.507 4.640 0.093 0.000 0.233 55 D C -0.609 175.690 176.300 -0.003 0.000 1.143 55 D CA 0.426 54.446 54.000 0.034 0.000 0.700 55 D CB -0.859 39.971 40.800 0.049 0.000 1.076 55 D HN -0.008 nan 8.370 nan 0.000 0.430 56 V N 0.229 120.114 119.914 -0.048 0.000 2.495 56 V HA 0.860 5.035 4.120 0.093 0.000 0.298 56 V C 0.498 176.445 176.094 -0.245 0.000 1.031 56 V CA -0.145 62.074 62.300 -0.134 0.000 0.871 56 V CB 1.695 33.429 31.823 -0.148 0.000 0.988 56 V HN 0.412 nan 8.190 nan 0.000 0.432 57 A N 3.841 126.465 122.820 -0.326 0.000 2.374 57 A HA 0.872 5.247 4.320 0.093 0.000 0.317 57 A C -1.026 176.106 177.584 -0.754 0.000 1.094 57 A CA -0.517 51.239 52.037 -0.468 0.000 0.765 57 A CB 0.951 19.733 19.000 -0.363 0.000 1.268 57 A HN 0.973 nan 8.150 nan 0.000 0.438 58 H N -0.506 118.292 119.070 -0.454 0.000 2.569 58 H HA 0.645 5.257 4.556 0.093 0.000 0.357 58 H C -1.466 173.550 175.328 -0.520 0.000 1.153 58 H CA -0.127 55.731 56.048 -0.317 0.000 1.193 58 H CB 1.682 31.462 29.762 0.031 0.000 1.602 58 H HN 0.674 nan 8.280 nan 0.000 0.523 59 Y N -0.422 120.039 120.300 0.268 0.000 2.602 59 Y HA 0.564 5.169 4.550 0.092 0.000 0.342 59 Y C -0.114 175.963 175.900 0.294 0.000 1.029 59 Y CA -1.532 56.656 58.100 0.147 0.000 1.080 59 Y CB 1.330 39.836 38.460 0.077 0.000 1.284 59 Y HN 0.686 nan 8.280 nan 0.000 0.485 60 A N 2.095 125.178 122.820 0.438 0.000 2.454 60 A HA 0.305 4.681 4.320 0.093 0.000 0.260 60 A C -1.883 175.849 177.584 0.247 0.000 1.106 60 A CA -1.187 51.113 52.037 0.437 0.000 0.780 60 A CB -0.130 19.121 19.000 0.418 0.000 1.044 60 A HN 0.667 nan 8.150 nan 0.000 0.498 61 P HA -0.228 nan 4.420 nan 0.000 0.218 61 P C 0.829 178.068 177.300 -0.101 0.000 1.154 61 P CA 1.606 64.679 63.100 -0.046 0.000 0.872 61 P CB -0.025 31.556 31.700 -0.197 0.000 0.790 62 H N -1.730 117.414 119.070 0.123 0.000 2.563 62 H HA 0.108 4.720 4.556 0.094 0.000 0.272 62 H C 1.010 176.383 175.328 0.075 0.000 1.005 62 H CA 0.714 56.817 56.048 0.091 0.000 1.171 62 H CB -0.428 29.389 29.762 0.092 0.000 1.351 62 H HN 0.242 nan 8.280 nan 0.000 0.602 63 L N 2.386 123.697 121.223 0.148 0.000 3.073 63 L HA 0.102 4.498 4.340 0.093 0.000 0.242 63 L C 0.501 177.372 176.870 0.002 0.000 1.317 63 L CA -0.311 54.576 54.840 0.078 0.000 1.081 63 L CB 0.012 42.118 42.059 0.078 0.000 1.456 63 L HN 0.158 nan 8.230 nan 0.000 0.525 64 Q N 0.327 120.142 119.800 0.024 0.000 2.436 64 Q HA -0.016 4.380 4.340 0.093 0.000 0.292 64 Q C 1.051 177.022 176.000 -0.048 0.000 1.229 64 Q CA 0.718 56.519 55.803 -0.004 0.000 1.008 64 Q CB -0.319 28.431 28.738 0.021 0.000 1.220 64 Q HN 0.518 nan 8.270 nan 0.000 0.432 65 G N 3.349 112.085 108.800 -0.106 0.000 2.186 65 G HA2 -0.360 3.655 3.960 0.093 0.000 0.266 65 G HA3 -0.360 3.655 3.960 0.093 0.000 0.266 65 G C 0.853 175.669 174.900 -0.141 0.000 0.982 65 G CA 0.646 45.667 45.100 -0.131 0.000 0.670 65 G HN 0.693 nan 8.290 nan 0.000 0.533 66 R N -1.083 119.333 120.500 -0.139 0.000 2.290 66 R HA 0.368 4.764 4.340 0.093 0.000 0.197 66 R C 0.767 176.968 176.300 -0.165 0.000 0.913 66 R CA 0.642 56.673 56.100 -0.116 0.000 1.040 66 R CB 0.770 31.032 30.300 -0.064 0.000 0.992 66 R HN 0.420 nan 8.270 nan 0.000 0.500 67 V N 0.840 120.593 119.914 -0.268 0.000 2.628 67 V HA 0.436 4.612 4.120 0.093 0.000 0.306 67 V C -1.047 174.755 176.094 -0.487 0.000 1.045 67 V CA -0.169 61.945 62.300 -0.309 0.000 0.905 67 V CB 2.139 33.827 31.823 -0.225 0.000 0.997 67 V HN -0.011 nan 8.190 nan 0.000 0.436 68 T N 7.718 122.143 114.554 -0.215 0.000 2.937 68 T HA 0.552 4.957 4.350 0.093 0.000 0.297 68 T C -0.716 174.057 174.700 0.122 0.000 0.991 68 T CA -0.103 61.974 62.100 -0.038 0.000 0.990 68 T CB 1.010 69.849 68.868 -0.050 0.000 0.991 68 T HN 0.538 nan 8.240 nan 0.000 0.440 69 I N 4.020 124.793 120.570 0.338 0.000 2.339 69 I HA 0.492 4.717 4.170 0.093 0.000 0.290 69 I C 0.595 176.837 176.117 0.208 0.000 0.994 69 I CA -0.560 60.887 61.300 0.245 0.000 1.191 69 I CB 1.616 39.777 38.000 0.269 0.000 1.343 69 I HN 0.663 nan 8.210 nan 0.000 0.458 70 T N 2.597 117.284 114.554 0.223 0.000 2.916 70 T HA 0.894 5.300 4.350 0.093 0.000 0.292 70 T C -0.663 174.217 174.700 0.300 0.000 1.055 70 T CA -0.898 61.330 62.100 0.214 0.000 1.009 70 T CB 2.298 71.252 68.868 0.144 0.000 1.118 70 T HN 0.630 nan 8.240 nan 0.000 0.497 71 A N 0.923 123.904 122.820 0.268 0.000 2.435 71 A HA 0.710 5.086 4.320 0.093 0.000 0.304 71 A C -1.271 176.494 177.584 0.302 0.000 1.064 71 A CA -0.708 51.525 52.037 0.326 0.000 0.727 71 A CB 1.728 20.926 19.000 0.330 0.000 1.284 71 A HN 0.847 nan 8.150 nan 0.000 0.415 72 D N 1.594 122.151 120.400 0.261 0.000 2.464 72 D HA 0.292 4.988 4.640 0.093 0.000 0.243 72 D C 0.640 176.902 176.300 -0.063 0.000 1.104 72 D CA -0.308 53.767 54.000 0.125 0.000 0.883 72 D CB 0.939 41.836 40.800 0.161 0.000 1.050 72 D HN 0.497 nan 8.370 nan 0.000 0.524 73 K N 0.995 121.436 120.400 0.070 0.000 2.152 73 K HA -0.132 4.244 4.320 0.093 0.000 0.206 73 K C 1.771 178.295 176.600 -0.127 0.000 1.048 73 K CA 0.851 57.159 56.287 0.035 0.000 0.933 73 K CB 0.092 32.709 32.500 0.196 0.000 0.721 73 K HN 0.206 nan 8.250 nan 0.000 0.447 74 S N 0.548 116.201 115.700 -0.078 0.000 2.399 74 S HA -0.115 4.411 4.470 0.093 0.000 0.231 74 S C 1.714 176.231 174.600 -0.138 0.000 1.022 74 S CA 1.775 59.929 58.200 -0.076 0.000 0.983 74 S CB -0.140 63.038 63.200 -0.036 0.000 0.803 74 S HN 0.529 nan 8.310 nan 0.000 0.480 75 T N -2.559 111.870 114.554 -0.208 0.000 3.132 75 T HA 0.379 4.785 4.350 0.093 0.000 0.274 75 T C 0.361 174.804 174.700 -0.428 0.000 1.011 75 T CA 0.472 62.433 62.100 -0.232 0.000 0.899 75 T CB -0.031 68.759 68.868 -0.129 0.000 1.089 75 T HN 0.121 nan 8.240 nan 0.000 0.543 76 S N 1.174 116.378 115.700 -0.827 0.000 3.549 76 S HA -0.138 4.388 4.470 0.093 0.000 0.366 76 S C 0.165 174.180 174.600 -0.975 0.000 1.012 76 S CA 0.911 58.185 58.200 -1.544 0.000 1.141 76 S CB -1.993 60.805 63.200 -0.670 0.000 0.910 76 S HN 0.850 nan 8.310 nan 0.000 0.471 77 T N 0.993 115.124 114.554 -0.706 0.000 2.841 77 T HA 0.604 5.010 4.350 0.093 0.000 0.283 77 T C 0.049 174.581 174.700 -0.280 0.000 1.000 77 T CA -0.584 61.263 62.100 -0.421 0.000 0.977 77 T CB 1.943 70.567 68.868 -0.407 0.000 0.979 77 T HN 0.070 nan 8.240 nan 0.000 0.446 78 V N 3.270 122.976 119.914 -0.346 0.000 2.581 78 V HA 0.585 4.761 4.120 0.093 0.000 0.303 78 V C -1.254 174.742 176.094 -0.163 0.000 1.041 78 V CA -0.819 61.404 62.300 -0.129 0.000 0.907 78 V CB 1.293 32.997 31.823 -0.197 0.000 0.994 78 V HN 0.834 nan 8.190 nan 0.000 0.442 79 Y N 3.524 123.955 120.300 0.218 0.000 2.536 79 Y HA 0.684 5.290 4.550 0.093 0.000 0.347 79 Y C -0.335 175.539 175.900 -0.043 0.000 1.000 79 Y CA -1.028 57.137 58.100 0.108 0.000 1.051 79 Y CB 1.954 40.420 38.460 0.009 0.000 1.259 79 Y HN 0.356 nan 8.280 nan 0.000 0.468 80 L N 3.091 124.150 121.223 -0.273 0.000 2.381 80 L HA 0.561 4.957 4.340 0.093 0.000 0.274 80 L C -1.167 175.458 176.870 -0.408 0.000 0.988 80 L CA -0.378 54.064 54.840 -0.665 0.000 0.824 80 L CB 1.683 42.644 42.059 -1.830 0.000 1.263 80 L HN 0.954 nan 8.230 nan 0.000 0.410 81 E N 5.007 125.048 120.200 -0.265 0.000 2.277 81 E HA 0.814 5.220 4.350 0.093 0.000 0.266 81 E C -1.865 174.608 176.600 -0.211 0.000 0.901 81 E CA -0.640 55.633 56.400 -0.213 0.000 0.782 81 E CB 2.335 31.951 29.700 -0.140 0.000 1.228 81 E HN 0.697 nan 8.360 nan 0.000 0.424 82 L N 2.144 123.358 121.223 -0.016 0.000 2.672 82 L HA 0.525 4.921 4.340 0.093 0.000 0.256 82 L C -0.820 176.058 176.870 0.013 0.000 0.946 82 L CA -0.796 54.043 54.840 -0.001 0.000 0.889 82 L CB 2.243 44.299 42.059 -0.006 0.000 1.441 82 L HN 0.553 nan 8.230 nan 0.000 0.418 83 R N -0.139 120.378 120.500 0.029 0.000 2.854 83 R HA 0.401 4.797 4.340 0.093 0.000 0.271 83 R C 0.831 177.159 176.300 0.046 0.000 0.994 83 R CA -0.263 55.855 56.100 0.030 0.000 0.945 83 R CB 2.050 32.368 30.300 0.029 0.000 1.194 83 R HN 0.792 nan 8.270 nan 0.000 0.476 84 S N 0.355 116.080 115.700 0.041 0.000 2.402 84 S HA -0.195 4.331 4.470 0.093 0.000 0.233 84 S C 1.169 175.812 174.600 0.071 0.000 1.030 84 S CA 1.885 60.119 58.200 0.057 0.000 1.003 84 S CB -0.275 62.946 63.200 0.035 0.000 0.813 84 S HN 0.795 nan 8.310 nan 0.000 0.477 85 D N 0.561 120.996 120.400 0.058 0.000 2.332 85 D HA 0.005 4.701 4.640 0.093 0.000 0.244 85 D C 0.343 176.692 176.300 0.082 0.000 1.136 85 D CA 0.188 54.225 54.000 0.063 0.000 0.884 85 D CB -0.393 40.434 40.800 0.044 0.000 0.906 85 D HN 0.320 nan 8.370 nan 0.000 0.520 86 D N 0.085 120.547 120.400 0.103 0.000 2.360 86 D HA 0.000 4.696 4.640 0.093 0.000 0.210 86 D C 0.115 176.541 176.300 0.209 0.000 1.047 86 D CA 0.255 54.346 54.000 0.152 0.000 0.854 86 D CB 0.221 41.101 40.800 0.133 0.000 0.936 86 D HN 0.092 nan 8.370 nan 0.000 0.514 87 T N 1.434 116.085 114.554 0.161 0.000 2.908 87 T HA 0.421 4.827 4.350 0.093 0.000 0.301 87 T C 0.283 175.066 174.700 0.138 0.000 1.019 87 T CA 0.334 62.538 62.100 0.173 0.000 1.152 87 T CB 0.778 69.743 68.868 0.160 0.000 0.966 87 T HN 0.223 nan 8.240 nan 0.000 0.540 88 A N 2.826 125.736 122.820 0.150 0.000 2.395 88 A HA 0.490 4.866 4.320 0.093 0.000 0.296 88 A C -1.348 176.229 177.584 -0.011 0.000 0.983 88 A CA -0.852 51.186 52.037 0.002 0.000 0.581 88 A CB 0.399 19.298 19.000 -0.169 0.000 1.426 88 A HN 0.589 nan 8.150 nan 0.000 0.503 89 V N 0.864 120.676 119.914 -0.170 0.000 2.407 89 V HA 0.498 4.674 4.120 0.093 0.000 0.278 89 V C -1.046 174.773 176.094 -0.458 0.000 1.037 89 V CA -0.000 62.155 62.300 -0.241 0.000 0.900 89 V CB 0.792 32.412 31.823 -0.338 0.000 0.983 89 V HN 0.651 nan 8.190 nan 0.000 0.459 90 Y N 4.502 124.666 120.300 -0.228 0.000 2.331 90 Y HA 0.609 5.217 4.550 0.097 0.000 0.338 90 Y C -0.263 175.655 175.900 0.030 0.000 0.992 90 Y CA -0.427 57.669 58.100 -0.006 0.000 1.121 90 Y CB 1.370 39.890 38.460 0.100 0.000 1.184 90 Y HN 0.499 nan 8.280 nan 0.000 0.469 91 F N 2.208 122.437 119.950 0.465 0.000 2.480 91 F HA 0.503 5.080 4.527 0.083 0.000 0.329 91 F C 0.051 175.869 175.800 0.030 0.000 1.091 91 F CA -1.106 57.089 58.000 0.326 0.000 0.972 91 F CB 1.130 40.389 39.000 0.431 0.000 1.150 91 F HN 0.415 nan 8.300 nan 0.000 0.467 92 c N 3.126 121.614 118.600 -0.186 0.000 2.358 92 c HA 0.966 5.592 4.570 0.093 0.000 0.342 92 c C -0.236 173.550 174.090 -0.507 0.000 1.234 92 c CA -0.078 55.670 56.329 -0.968 0.000 1.969 92 c CB -0.455 41.371 42.510 -1.141 0.000 2.346 92 c HN 1.013 nan 8.230 nan 0.000 0.525 93 A N 3.665 126.127 122.820 -0.597 0.000 2.602 93 A HA 1.013 5.389 4.320 0.093 0.000 0.290 93 A C -0.420 176.956 177.584 -0.347 0.000 1.114 93 A CA 0.078 51.720 52.037 -0.658 0.000 0.683 93 A CB 1.314 19.460 19.000 -1.424 0.000 1.281 93 A HN 2.006 nan 8.150 nan 0.000 0.416 94 G N -1.563 107.055 108.800 -0.303 0.000 2.623 94 G HA2 0.719 4.734 3.960 0.093 0.000 0.290 94 G HA3 0.719 4.734 3.960 0.093 0.000 0.290 94 G C -1.884 172.952 174.900 -0.106 0.000 1.437 94 G CA 0.080 45.015 45.100 -0.275 0.000 0.798 94 G HN 1.931 nan 8.290 nan 0.000 0.488 95 V N -0.353 119.505 119.914 -0.094 0.000 3.048 95 V HA 0.639 4.815 4.120 0.093 0.000 0.303 95 V C -1.610 174.355 176.094 -0.216 0.000 1.214 95 V CA -1.027 61.259 62.300 -0.024 0.000 0.984 95 V CB 1.921 33.684 31.823 -0.101 0.000 1.054 95 V HN 1.031 nan 8.190 nan 0.000 0.430 96 Y N 3.764 123.766 120.300 -0.498 0.000 2.425 96 Y HA 0.370 4.975 4.550 0.092 0.000 0.331 96 Y C 1.147 176.758 175.900 -0.481 0.000 1.157 96 Y CA 0.288 57.848 58.100 -0.900 0.000 1.372 96 Y CB 1.249 39.346 38.460 -0.606 0.000 1.253 96 Y HN 0.755 nan 8.280 nan 0.000 0.536 97 E N 3.645 123.258 120.200 -0.979 0.000 2.473 97 E HA 0.279 4.685 4.350 0.093 0.000 0.204 97 E C 0.907 177.012 176.600 -0.825 0.000 0.994 97 E CA 0.672 56.658 56.400 -0.690 0.000 0.945 97 E CB 0.469 29.909 29.700 -0.433 0.000 0.990 97 E HN 0.957 nan 8.360 nan 0.000 0.493 98 G N 1.731 109.606 108.800 -1.542 0.000 2.466 98 G HA2 -0.197 3.819 3.960 0.093 0.000 0.316 98 G HA3 -0.197 3.819 3.960 0.093 0.000 0.316 98 G C -0.420 174.207 174.900 -0.455 0.000 1.270 98 G CA -0.544 43.992 45.100 -0.941 0.000 0.982 98 G HN 0.085 nan 8.290 nan 0.000 0.506 99 E N 0.318 120.421 120.200 -0.161 0.000 2.322 99 E HA 0.146 4.551 4.350 0.093 0.000 0.195 99 E C 0.256 176.819 176.600 -0.062 0.000 1.198 99 E CA 0.171 56.544 56.400 -0.045 0.000 1.132 99 E CB -0.279 29.422 29.700 0.003 0.000 1.213 99 E HN 0.335 nan 8.360 nan 0.000 0.450 100 L N 1.348 122.603 121.223 0.052 0.000 2.264 100 L HA 0.222 4.618 4.340 0.093 0.000 0.287 100 L C 1.126 178.049 176.870 0.088 0.000 1.039 100 L CA -0.490 54.323 54.840 -0.045 0.000 0.829 100 L CB 0.986 42.906 42.059 -0.232 0.000 1.211 100 L HN -0.097 nan 8.230 nan 0.000 0.427 101 K N 1.705 122.059 120.400 -0.076 0.000 2.099 101 K HA 0.102 4.478 4.320 0.093 0.000 0.203 101 K C 0.580 177.065 176.600 -0.192 0.000 1.047 101 K CA 1.082 57.276 56.287 -0.156 0.000 0.963 101 K CB 0.385 32.663 32.500 -0.370 0.000 0.759 101 K HN 0.422 nan 8.250 nan 0.000 0.451 102 H N -0.897 118.210 119.070 0.061 0.000 2.467 102 H HA 0.213 4.825 4.556 0.093 0.000 0.326 102 H C -0.891 174.391 175.328 -0.076 0.000 1.094 102 H CA -0.521 55.579 56.048 0.088 0.000 1.253 102 H CB 0.489 30.284 29.762 0.054 0.000 1.439 102 H HN 0.106 nan 8.280 nan 0.000 0.479 103 W N 0.926 122.279 121.300 0.089 0.000 2.785 103 W HA 0.465 5.183 4.660 0.098 0.000 0.333 103 W C 0.719 177.274 176.519 0.060 0.000 1.062 103 W CA -0.711 56.653 57.345 0.031 0.000 1.233 103 W CB 1.427 30.853 29.460 -0.057 0.000 1.413 103 W HN 0.711 nan 8.180 nan 0.000 0.489 104 G N 1.413 110.368 108.800 0.257 0.000 2.611 104 G HA2 0.192 4.208 3.960 0.093 0.000 0.273 104 G HA3 0.192 4.208 3.960 0.093 0.000 0.273 104 G C 0.652 175.754 174.900 0.335 0.000 1.305 104 G CA -0.279 44.951 45.100 0.217 0.000 1.010 104 G HN 0.530 nan 8.290 nan 0.000 0.509 105 Q N -0.584 119.380 119.800 0.273 0.000 2.408 105 Q HA 0.290 4.686 4.340 0.093 0.000 0.205 105 Q C 0.799 177.026 176.000 0.378 0.000 0.919 105 Q CA 0.923 56.898 55.803 0.286 0.000 0.932 105 Q CB 0.070 28.909 28.738 0.168 0.000 1.058 105 Q HN 1.798 nan 8.270 nan 0.000 0.517 106 G N 0.338 109.345 108.800 0.345 0.000 2.675 106 G HA2 -0.111 3.905 3.960 0.093 0.000 0.686 106 G HA3 -0.111 3.905 3.960 0.093 0.000 0.686 106 G C -0.959 173.961 174.900 0.034 0.000 1.215 106 G CA -0.294 44.837 45.100 0.050 0.000 0.777 106 G HN 0.187 nan 8.290 nan 0.000 0.638 107 T N 1.371 115.932 114.554 0.011 0.000 2.879 107 T HA 0.538 4.944 4.350 0.093 0.000 0.290 107 T C -0.216 174.520 174.700 0.059 0.000 0.993 107 T CA -0.450 61.688 62.100 0.063 0.000 0.975 107 T CB 1.674 70.614 68.868 0.120 0.000 0.981 107 T HN 1.170 nan 8.240 nan 0.000 0.439 108 L N 4.981 126.222 121.223 0.030 0.000 2.305 108 L HA 0.706 5.102 4.340 0.093 0.000 0.281 108 L C -0.963 175.947 176.870 0.067 0.000 1.085 108 L CA -0.102 54.765 54.840 0.045 0.000 0.813 108 L CB 0.729 42.787 42.059 -0.002 0.000 1.157 108 L HN 0.441 nan 8.230 nan 0.000 0.436 109 V N 4.244 124.240 119.914 0.137 0.000 2.444 109 V HA 0.482 4.658 4.120 0.093 0.000 0.294 109 V C -0.129 176.037 176.094 0.120 0.000 1.022 109 V CA -0.489 61.864 62.300 0.088 0.000 0.850 109 V CB 1.705 33.537 31.823 0.016 0.000 0.992 109 V HN 0.853 nan 8.190 nan 0.000 0.426 110 T N 4.537 119.144 114.554 0.089 0.000 2.770 110 T HA 0.549 4.955 4.350 0.093 0.000 0.283 110 T C -0.331 174.476 174.700 0.178 0.000 0.988 110 T CA -0.369 61.815 62.100 0.139 0.000 0.957 110 T CB 1.514 70.432 68.868 0.084 0.000 0.930 110 T HN 0.333 nan 8.240 nan 0.000 0.443 111 V N 3.306 123.330 119.914 0.183 0.000 2.357 111 V HA 0.789 4.965 4.120 0.093 0.000 0.284 111 V C 0.033 176.226 176.094 0.164 0.000 1.018 111 V CA -0.407 61.981 62.300 0.147 0.000 0.841 111 V CB 1.231 33.112 31.823 0.097 0.000 0.991 111 V HN 0.937 nan 8.190 nan 0.000 0.437 112 S N 2.647 118.439 115.700 0.154 0.000 2.552 112 S HA 0.338 4.863 4.470 0.093 0.000 0.272 112 S C 0.740 175.306 174.600 -0.057 0.000 1.150 112 S CA 0.141 58.370 58.200 0.048 0.000 0.849 112 S CB 2.059 65.302 63.200 0.073 0.000 1.113 112 S HN 0.913 nan 8.310 nan 0.000 0.458 113 S N 1.849 117.474 115.700 -0.125 0.000 2.562 113 S HA 0.396 4.922 4.470 0.093 0.000 0.221 113 S C 0.934 175.398 174.600 -0.227 0.000 0.975 113 S CA 0.294 58.416 58.200 -0.128 0.000 0.918 113 S CB -0.388 62.753 63.200 -0.098 0.000 0.772 113 S HN 1.180 nan 8.310 nan 0.000 0.531 114 A N 2.340 124.890 122.820 -0.451 0.000 2.425 114 A HA 0.564 4.940 4.320 0.093 0.000 0.242 114 A C 0.626 177.889 177.584 -0.536 0.000 1.077 114 A CA -0.175 51.468 52.037 -0.656 0.000 0.781 114 A CB 0.138 18.398 19.000 -1.233 0.000 1.020 114 A HN 0.649 nan 8.150 nan 0.000 0.494 115 S N 0.720 116.259 115.700 -0.268 0.000 2.593 115 S HA 0.576 5.102 4.470 0.093 0.000 0.297 115 S C 0.090 174.796 174.600 0.176 0.000 1.112 115 S CA -0.538 57.654 58.200 -0.013 0.000 1.043 115 S CB 0.998 64.201 63.200 0.005 0.000 1.054 115 S HN 0.711 nan 8.310 nan 0.000 0.516 116 T N 3.012 117.769 114.554 0.338 0.000 2.934 116 T HA 0.260 4.666 4.350 0.093 0.000 0.306 116 T C 0.045 174.924 174.700 0.299 0.000 1.042 116 T CA 0.127 62.484 62.100 0.428 0.000 1.145 116 T CB -0.350 68.688 68.868 0.282 0.000 0.982 116 T HN 0.808 nan 8.240 nan 0.000 0.544 117 K N 0.922 121.529 120.400 0.345 0.000 2.569 117 K HA 0.556 4.932 4.320 0.093 0.000 0.259 117 K C -0.185 176.512 176.600 0.163 0.000 0.932 117 K CA -1.176 55.242 56.287 0.218 0.000 0.833 117 K CB 1.123 33.713 32.500 0.150 0.000 1.340 117 K HN 0.625 nan 8.250 nan 0.000 0.429 118 G N 2.653 111.521 108.800 0.114 0.000 2.594 118 G HA2 0.340 4.355 3.960 0.093 0.000 0.243 118 G HA3 0.340 4.355 3.960 0.093 0.000 0.243 118 G C -2.180 172.686 174.900 -0.056 0.000 1.229 118 G CA -0.941 44.165 45.100 0.011 0.000 0.843 118 G HN 0.540 nan 8.290 nan 0.000 0.578 119 P HA 0.257 nan 4.420 nan 0.000 0.278 119 P C -0.424 176.798 177.300 -0.130 0.000 1.258 119 P CA -0.421 62.634 63.100 -0.075 0.000 0.811 119 P CB 1.538 33.154 31.700 -0.139 0.000 1.063 120 S N -0.010 115.577 115.700 -0.188 0.000 2.508 120 S HA 0.371 4.897 4.470 0.093 0.000 0.284 120 S C -0.246 173.997 174.600 -0.595 0.000 1.192 120 S CA -0.573 57.383 58.200 -0.406 0.000 1.070 120 S CB 0.550 63.459 63.200 -0.486 0.000 1.004 120 S HN 0.184 nan 8.310 nan 0.000 0.493 121 V N 5.140 124.705 119.914 -0.581 0.000 2.334 121 V HA 0.465 4.641 4.120 0.093 0.000 0.281 121 V C -1.097 174.750 176.094 -0.411 0.000 1.016 121 V CA -0.542 61.508 62.300 -0.418 0.000 0.832 121 V CB 0.234 31.926 31.823 -0.218 0.000 0.999 121 V HN 0.687 nan 8.190 nan 0.000 0.439 122 F N 6.629 126.603 119.950 0.041 0.000 2.443 122 F HA 0.595 5.176 4.527 0.091 0.000 0.335 122 F C -1.919 173.922 175.800 0.068 0.000 1.104 122 F CA -3.128 54.902 58.000 0.049 0.000 1.013 122 F CB 1.557 40.587 39.000 0.051 0.000 1.136 122 F HN 0.280 nan 8.300 nan 0.000 0.470 123 P HA 0.155 nan 4.420 nan 0.000 0.279 123 P C -0.875 176.540 177.300 0.191 0.000 1.239 123 P CA -0.265 62.959 63.100 0.207 0.000 0.789 123 P CB 1.548 33.349 31.700 0.169 0.000 0.933 124 L N 3.007 124.344 121.223 0.191 0.000 2.371 124 L HA 0.418 4.813 4.340 0.093 0.000 0.262 124 L C 0.649 177.590 176.870 0.118 0.000 1.054 124 L CA -0.978 53.950 54.840 0.146 0.000 0.924 124 L CB -0.087 42.069 42.059 0.161 0.000 1.295 124 L HN 0.415 nan 8.230 nan 0.000 0.441 125 A N 5.012 127.888 122.820 0.093 0.000 2.407 125 A HA 0.635 5.011 4.320 0.093 0.000 0.248 125 A C -2.182 175.427 177.584 0.042 0.000 1.082 125 A CA -0.778 51.303 52.037 0.072 0.000 0.785 125 A CB -0.335 18.705 19.000 0.066 0.000 1.020 125 A HN 0.466 nan 8.150 nan 0.000 0.489 126 P HA 0.364 nan 4.420 nan 0.000 0.275 126 P C 0.104 177.411 177.300 0.011 0.000 1.227 126 P CA 0.067 63.168 63.100 0.002 0.000 0.781 126 P CB 1.453 33.143 31.700 -0.016 0.000 0.906 127 S N -0.059 115.644 115.700 0.005 0.000 5.830 127 S HA 0.026 4.552 4.470 0.093 0.000 0.119 127 S C 1.515 176.117 174.600 0.003 0.000 1.116 127 S CA 0.020 58.224 58.200 0.008 0.000 1.371 127 S CB -0.511 62.695 63.200 0.011 0.000 2.079 127 S HN 0.329 nan 8.310 nan 0.000 0.649 128 S N 2.158 117.859 115.700 0.002 0.000 2.380 128 S HA 0.036 4.562 4.470 0.093 0.000 0.213 128 S C 0.371 174.969 174.600 -0.004 0.000 1.037 128 S CA 1.240 59.440 58.200 -0.000 0.000 1.034 128 S CB -0.465 62.734 63.200 -0.001 0.000 1.022 128 S HN 0.447 nan 8.310 nan 0.000 0.418 129 K N 0.479 120.876 120.400 -0.006 0.000 2.238 129 K HA -0.161 4.215 4.320 0.093 0.000 0.375 129 K C 0.044 176.638 176.600 -0.010 0.000 1.602 129 K CA 0.719 56.999 56.287 -0.011 0.000 0.888 129 K CB -1.854 30.634 32.500 -0.020 0.000 1.136 129 K HN 0.396 nan 8.250 nan 0.000 0.859 130 S N 2.146 117.838 115.700 -0.013 0.000 2.643 130 S HA 0.069 4.595 4.470 0.093 0.000 0.329 130 S C 0.247 174.842 174.600 -0.007 0.000 1.193 130 S CA 0.724 58.918 58.200 -0.010 0.000 1.293 130 S CB -0.957 62.235 63.200 -0.013 0.000 1.205 130 S HN 0.577 nan 8.310 nan 0.000 0.550 131 T N 2.137 116.688 114.554 -0.005 0.000 2.672 131 T HA -0.162 4.244 4.350 0.093 0.000 0.249 131 T C 0.979 175.678 174.700 -0.002 0.000 1.012 131 T CA 0.411 62.509 62.100 -0.003 0.000 1.158 131 T CB -0.286 68.581 68.868 -0.002 0.000 1.045 131 T HN 0.688 nan 8.240 nan 0.000 0.452 132 S N 1.494 117.194 115.700 -0.000 0.000 3.002 132 S HA -0.158 4.368 4.470 0.093 0.000 0.289 132 S C 1.467 176.068 174.600 0.001 0.000 1.309 132 S CA 1.871 60.072 58.200 0.001 0.000 1.195 132 S CB -1.863 61.337 63.200 0.002 0.000 1.433 132 S HN 2.501 nan 8.310 nan 0.000 0.711 133 G N -0.822 107.977 108.800 -0.001 0.000 2.416 133 G HA2 0.384 4.400 3.960 0.093 0.000 0.203 133 G HA3 0.384 4.400 3.960 0.093 0.000 0.203 133 G C 0.662 175.559 174.900 -0.006 0.000 1.227 133 G CA 0.488 45.587 45.100 -0.003 0.000 1.041 133 G HN 1.823 nan 8.290 nan 0.000 0.546 134 G N -2.136 106.661 108.800 -0.005 0.000 5.219 134 G HA2 0.073 4.089 3.960 0.093 0.000 0.267 134 G HA3 0.073 4.089 3.960 0.093 0.000 0.267 134 G C 0.572 175.464 174.900 -0.015 0.000 1.495 134 G CA 1.335 46.431 45.100 -0.006 0.000 0.988 134 G HN 2.154 nan 8.290 nan 0.000 0.707 135 T N 1.625 116.166 114.554 -0.022 0.000 2.809 135 T HA 0.749 5.155 4.350 0.093 0.000 0.284 135 T C -0.076 174.595 174.700 -0.047 0.000 0.992 135 T CA 0.681 62.758 62.100 -0.038 0.000 0.957 135 T CB 1.416 70.263 68.868 -0.034 0.000 0.942 135 T HN 1.501 nan 8.240 nan 0.000 0.439 136 A N 2.579 125.355 122.820 -0.074 0.000 2.337 136 A HA 0.928 5.303 4.320 0.093 0.000 0.329 136 A C -0.267 177.241 177.584 -0.125 0.000 1.146 136 A CA -0.816 51.171 52.037 -0.083 0.000 0.800 136 A CB 1.082 20.034 19.000 -0.081 0.000 1.220 136 A HN 0.970 nan 8.150 nan 0.000 0.472 137 A N 1.366 124.128 122.820 -0.097 0.000 2.317 137 A HA 0.786 5.162 4.320 0.093 0.000 0.327 137 A C -0.541 176.975 177.584 -0.112 0.000 1.178 137 A CA -0.406 51.565 52.037 -0.111 0.000 0.817 137 A CB 0.341 19.312 19.000 -0.048 0.000 1.189 137 A HN 1.890 nan 8.150 nan 0.000 0.489 138 L N -0.304 120.813 121.223 -0.175 0.000 2.491 138 L HA 1.090 5.486 4.340 0.093 0.000 0.254 138 L C 0.014 176.825 176.870 -0.098 0.000 1.048 138 L CA -0.111 54.660 54.840 -0.114 0.000 0.855 138 L CB 1.446 43.422 42.059 -0.139 0.000 1.466 138 L HN 1.274 nan 8.230 nan 0.000 0.409 139 G N -1.421 107.455 108.800 0.126 0.000 2.489 139 G HA2 0.568 4.584 3.960 0.093 0.000 0.305 139 G HA3 0.568 4.584 3.960 0.093 0.000 0.305 139 G C -2.059 173.128 174.900 0.477 0.000 1.311 139 G CA -0.362 44.956 45.100 0.363 0.000 0.813 139 G HN 0.814 nan 8.290 nan 0.000 0.480 140 c N -0.565 118.309 118.600 0.457 0.000 2.626 140 c HA 0.708 5.334 4.570 0.093 0.000 0.310 140 c C -0.649 173.576 174.090 0.226 0.000 1.191 140 c CA -0.565 55.925 56.329 0.268 0.000 1.517 140 c CB 0.978 43.550 42.510 0.103 0.000 2.102 140 c HN 0.783 nan 8.230 nan 0.000 0.479 141 L N 4.407 125.755 121.223 0.207 0.000 2.264 141 L HA 0.598 4.994 4.340 0.093 0.000 0.287 141 L C -0.489 176.462 176.870 0.135 0.000 1.039 141 L CA 0.173 55.142 54.840 0.214 0.000 0.829 141 L CB 0.950 43.182 42.059 0.289 0.000 1.211 141 L HN 0.520 nan 8.230 nan 0.000 0.427 142 V N 5.865 125.848 119.914 0.115 0.000 2.322 142 V HA 0.338 4.514 4.120 0.093 0.000 0.258 142 V C 0.365 176.557 176.094 0.163 0.000 1.074 142 V CA -0.507 61.823 62.300 0.050 0.000 0.909 142 V CB 0.196 32.025 31.823 0.010 0.000 1.090 142 V HN 0.731 nan 8.190 nan 0.000 0.486 143 K N 2.905 123.366 120.400 0.103 0.000 2.156 143 K HA 0.348 4.723 4.320 0.093 0.000 0.250 143 K C -0.350 176.343 176.600 0.154 0.000 0.955 143 K CA -0.614 55.776 56.287 0.172 0.000 0.855 143 K CB 0.918 33.562 32.500 0.240 0.000 1.101 143 K HN 0.623 nan 8.250 nan 0.000 0.434 144 D N 2.350 122.829 120.400 0.132 0.000 2.904 144 D HA -0.239 4.457 4.640 0.093 0.000 0.231 144 D C -1.022 175.348 176.300 0.117 0.000 1.185 144 D CA 1.231 55.275 54.000 0.074 0.000 0.783 144 D CB -1.287 39.554 40.800 0.069 0.000 0.961 144 D HN 0.478 nan 8.370 nan 0.000 0.409 145 Y N -1.253 119.082 120.300 0.058 0.000 2.587 145 Y HA 0.796 5.393 4.550 0.078 0.000 0.337 145 Y C -0.941 175.103 175.900 0.238 0.000 1.065 145 Y CA -1.823 56.272 58.100 -0.010 0.000 1.126 145 Y CB 1.575 39.878 38.460 -0.261 0.000 1.279 145 Y HN -0.015 nan 8.280 nan 0.000 0.489 146 F N 3.786 123.878 119.950 0.236 0.000 2.639 146 F HA 0.637 5.221 4.527 0.094 0.000 0.320 146 F C -3.135 172.925 175.800 0.433 0.000 1.128 146 F CA -1.902 56.290 58.000 0.321 0.000 1.037 146 F CB 2.349 41.450 39.000 0.168 0.000 1.288 146 F HN 0.483 nan 8.300 nan 0.000 0.463 147 P HA 0.295 nan 4.420 nan 0.000 0.328 147 P C -1.042 176.239 177.300 -0.031 0.000 1.288 147 P CA -0.301 62.384 63.100 -0.693 0.000 0.786 147 P CB 1.512 32.566 31.700 -1.077 0.000 1.388 148 E N 0.264 120.279 120.200 -0.308 0.000 2.392 148 E HA 0.248 4.653 4.350 0.093 0.000 0.259 148 E C -1.724 174.812 176.600 -0.106 0.000 1.108 148 E CA -0.979 55.306 56.400 -0.193 0.000 0.916 148 E CB -0.038 29.411 29.700 -0.419 0.000 0.989 148 E HN 0.414 nan 8.360 nan 0.000 0.432 149 P HA 0.392 nan 4.420 nan 0.000 0.307 149 P C -1.086 176.200 177.300 -0.023 0.000 1.307 149 P CA -0.604 62.475 63.100 -0.036 0.000 0.814 149 P CB 1.597 33.264 31.700 -0.056 0.000 1.311 150 V N -1.146 118.711 119.914 -0.096 0.000 2.888 150 V HA 0.474 4.650 4.120 0.093 0.000 0.309 150 V C -1.027 174.994 176.094 -0.122 0.000 1.114 150 V CA -0.302 61.893 62.300 -0.175 0.000 0.940 150 V CB 2.237 33.731 31.823 -0.548 0.000 1.021 150 V HN 0.602 nan 8.190 nan 0.000 0.426 151 T N 5.406 119.895 114.554 -0.108 0.000 2.779 151 T HA 0.678 5.084 4.350 0.093 0.000 0.280 151 T C -0.736 173.905 174.700 -0.099 0.000 0.987 151 T CA -0.272 61.779 62.100 -0.082 0.000 0.966 151 T CB 1.393 70.220 68.868 -0.068 0.000 0.933 151 T HN 0.562 nan 8.240 nan 0.000 0.442 152 V N 2.636 122.502 119.914 -0.081 0.000 2.628 152 V HA 0.842 5.018 4.120 0.093 0.000 0.306 152 V C -0.041 175.993 176.094 -0.100 0.000 1.045 152 V CA -0.651 61.579 62.300 -0.116 0.000 0.905 152 V CB 2.007 33.785 31.823 -0.074 0.000 0.997 152 V HN 0.886 nan 8.190 nan 0.000 0.436 153 S N 2.696 118.275 115.700 -0.202 0.000 2.618 153 S HA 0.766 5.292 4.470 0.093 0.000 0.277 153 S C -2.413 171.990 174.600 -0.328 0.000 1.138 153 S CA -0.537 57.588 58.200 -0.125 0.000 0.844 153 S CB 1.539 64.694 63.200 -0.075 0.000 1.127 153 S HN 0.562 nan 8.310 nan 0.000 0.474 154 W N 2.238 123.544 121.300 0.009 0.000 2.600 154 W HA 0.501 5.211 4.660 0.084 0.000 0.325 154 W C -0.047 176.494 176.519 0.036 0.000 1.034 154 W CA -0.242 57.124 57.345 0.035 0.000 1.226 154 W CB 0.975 30.464 29.460 0.048 0.000 1.379 154 W HN 0.834 nan 8.180 nan 0.000 0.466 155 N N 2.216 121.027 118.700 0.184 0.000 2.714 155 N HA -0.236 4.560 4.740 0.093 0.000 0.253 155 N C 0.289 175.833 175.510 0.056 0.000 1.024 155 N CA 1.583 54.700 53.050 0.113 0.000 0.726 155 N CB -1.674 36.899 38.487 0.143 0.000 0.908 155 N HN 0.535 nan 8.380 nan 0.000 0.542 156 S N -2.703 113.003 115.700 0.010 0.000 3.402 156 S HA -0.184 4.342 4.470 0.093 0.000 0.329 156 S C 1.355 175.963 174.600 0.013 0.000 1.194 156 S CA 1.998 60.195 58.200 -0.005 0.000 0.951 156 S CB -1.487 61.709 63.200 -0.007 0.000 0.975 156 S HN 1.753 nan 8.310 nan 0.000 0.574 157 G N -0.770 108.056 108.800 0.043 0.000 2.176 157 G HA2 -0.055 3.961 3.960 0.093 0.000 0.232 157 G HA3 -0.055 3.961 3.960 0.093 0.000 0.232 157 G C 0.726 175.660 174.900 0.057 0.000 0.986 157 G CA 0.832 45.962 45.100 0.050 0.000 0.643 157 G HN 1.578 nan 8.290 nan 0.000 0.522 158 A N -0.891 121.968 122.820 0.066 0.000 2.016 158 A HA 0.599 4.975 4.320 0.093 0.000 0.217 158 A C 1.179 178.808 177.584 0.075 0.000 1.162 158 A CA 1.582 53.653 52.037 0.056 0.000 0.662 158 A CB 0.087 19.114 19.000 0.045 0.000 0.812 158 A HN 1.275 nan 8.150 nan 0.000 0.450 159 L N 1.132 122.430 121.223 0.125 0.000 2.262 159 L HA 0.472 4.868 4.340 0.093 0.000 0.288 159 L C 0.884 177.822 176.870 0.114 0.000 1.035 159 L CA 0.937 55.857 54.840 0.134 0.000 0.820 159 L CB 1.246 43.439 42.059 0.224 0.000 1.204 159 L HN 0.282 nan 8.230 nan 0.000 0.424 160 T N -1.365 113.214 114.554 0.041 0.000 2.980 160 T HA 0.219 4.625 4.350 0.093 0.000 0.252 160 T C 0.728 175.393 174.700 -0.059 0.000 0.962 160 T CA 0.070 62.175 62.100 0.009 0.000 0.932 160 T CB -0.099 68.775 68.868 0.011 0.000 1.188 160 T HN 0.406 nan 8.240 nan 0.000 0.500 161 S N 1.368 117.033 115.700 -0.059 0.000 2.533 161 S HA 0.472 4.998 4.470 0.093 0.000 0.282 161 S C 1.551 176.058 174.600 -0.155 0.000 1.304 161 S CA 0.556 58.702 58.200 -0.091 0.000 1.063 161 S CB 0.226 63.392 63.200 -0.057 0.000 0.881 161 S HN 1.142 nan 8.310 nan 0.000 0.493 162 G N 1.469 110.140 108.800 -0.214 0.000 2.184 162 G HA2 -0.265 3.750 3.960 0.093 0.000 0.264 162 G HA3 -0.265 3.750 3.960 0.093 0.000 0.264 162 G C 0.256 174.881 174.900 -0.458 0.000 0.975 162 G CA 0.218 45.139 45.100 -0.297 0.000 0.642 162 G HN 1.415 nan 8.290 nan 0.000 0.536 163 V N -1.932 117.732 119.914 -0.416 0.000 2.583 163 V HA 0.779 4.955 4.120 0.093 0.000 0.287 163 V C 0.020 175.817 176.094 -0.495 0.000 1.051 163 V CA -0.834 61.234 62.300 -0.386 0.000 1.010 163 V CB 1.120 32.845 31.823 -0.164 0.000 0.988 163 V HN 0.351 nan 8.190 nan 0.000 0.478 164 H N 1.806 120.771 119.070 -0.175 0.000 2.823 164 H HA 0.560 5.170 4.556 0.091 0.000 0.332 164 H C -0.482 174.616 175.328 -0.384 0.000 0.980 164 H CA -0.382 55.469 56.048 -0.327 0.000 1.286 164 H CB 1.870 31.349 29.762 -0.473 0.000 1.541 164 H HN 0.815 nan 8.280 nan 0.000 0.521 165 T N 4.709 119.151 114.554 -0.187 0.000 2.770 165 T HA 0.241 4.647 4.350 0.093 0.000 0.297 165 T C -0.229 174.365 174.700 -0.177 0.000 0.997 165 T CA -0.606 61.440 62.100 -0.090 0.000 0.949 165 T CB -0.088 68.799 68.868 0.031 0.000 0.941 165 T HN 0.241 nan 8.240 nan 0.000 0.457 166 F N 3.917 123.946 119.950 0.131 0.000 2.418 166 F HA 0.347 4.904 4.527 0.050 0.000 0.341 166 F C -1.647 174.214 175.800 0.101 0.000 1.120 166 F CA -2.370 55.692 58.000 0.103 0.000 1.232 166 F CB -0.044 39.010 39.000 0.091 0.000 1.175 166 F HN 0.322 nan 8.300 nan 0.000 0.569 167 P HA 0.106 nan 4.420 nan 0.000 0.265 167 P C -0.701 176.729 177.300 0.216 0.000 1.193 167 P CA -0.152 63.061 63.100 0.189 0.000 0.765 167 P CB 0.463 32.257 31.700 0.156 0.000 0.823 168 A N 3.104 126.048 122.820 0.207 0.000 2.448 168 A HA 0.302 4.678 4.320 0.093 0.000 0.239 168 A C -0.127 177.592 177.584 0.225 0.000 1.080 168 A CA 0.061 52.248 52.037 0.249 0.000 0.779 168 A CB 0.117 19.292 19.000 0.292 0.000 1.026 168 A HN 0.397 nan 8.150 nan 0.000 0.499 169 V N 2.147 122.189 119.914 0.214 0.000 2.540 169 V HA 0.330 4.506 4.120 0.093 0.000 0.302 169 V C -0.530 175.637 176.094 0.123 0.000 1.035 169 V CA -0.590 61.802 62.300 0.153 0.000 0.873 169 V CB 1.527 33.403 31.823 0.088 0.000 0.992 169 V HN 0.820 nan 8.190 nan 0.000 0.428 170 L N 5.954 127.214 121.223 0.062 0.000 2.313 170 L HA 0.436 4.832 4.340 0.093 0.000 0.282 170 L C 0.246 177.029 176.870 -0.144 0.000 1.092 170 L CA 0.557 55.281 54.840 -0.194 0.000 0.831 170 L CB 0.907 42.836 42.059 -0.217 0.000 1.159 170 L HN 0.722 nan 8.230 nan 0.000 0.442 171 Q N 2.678 122.370 119.800 -0.181 0.000 2.199 171 Q HA 0.311 4.707 4.340 0.093 0.000 0.232 171 Q C 1.201 177.134 176.000 -0.113 0.000 0.969 171 Q CA -0.325 55.413 55.803 -0.109 0.000 0.925 171 Q CB 0.893 29.581 28.738 -0.083 0.000 1.198 171 Q HN 0.753 nan 8.270 nan 0.000 0.494 172 S N 0.608 116.264 115.700 -0.074 0.000 2.387 172 S HA -0.218 4.308 4.470 0.093 0.000 0.230 172 S C 1.928 176.481 174.600 -0.079 0.000 1.035 172 S CA 1.705 59.865 58.200 -0.066 0.000 1.014 172 S CB -0.359 62.814 63.200 -0.045 0.000 0.836 172 S HN 0.776 nan 8.310 nan 0.000 0.466 173 S N 0.743 116.392 115.700 -0.084 0.000 2.442 173 S HA 0.157 4.683 4.470 0.093 0.000 0.236 173 S C 1.690 176.212 174.600 -0.131 0.000 1.007 173 S CA 1.061 59.207 58.200 -0.090 0.000 0.965 173 S CB -0.556 62.600 63.200 -0.074 0.000 0.773 173 S HN 0.945 nan 8.310 nan 0.000 0.504 174 G N 0.199 108.898 108.800 -0.168 0.000 2.179 174 G HA2 -0.156 3.860 3.960 0.093 0.000 0.220 174 G HA3 -0.156 3.860 3.960 0.093 0.000 0.220 174 G C -0.160 174.567 174.900 -0.287 0.000 0.990 174 G CA 0.057 45.024 45.100 -0.222 0.000 0.646 174 G HN 0.530 nan 8.290 nan 0.000 0.517 175 L N -0.271 120.796 121.223 -0.260 0.000 2.322 175 L HA 0.757 5.153 4.340 0.093 0.000 0.269 175 L C 0.390 177.012 176.870 -0.413 0.000 1.012 175 L CA -1.674 53.022 54.840 -0.240 0.000 0.815 175 L CB 1.016 43.017 42.059 -0.097 0.000 1.295 175 L HN 0.054 nan 8.230 nan 0.000 0.438 176 Y N -0.358 119.716 120.300 -0.376 0.000 2.374 176 Y HA 0.554 5.157 4.550 0.087 0.000 0.322 176 Y C 0.428 176.048 175.900 -0.466 0.000 1.275 176 Y CA -0.232 57.528 58.100 -0.566 0.000 1.307 176 Y CB 1.736 39.553 38.460 -1.071 0.000 1.282 176 Y HN 0.462 nan 8.280 nan 0.000 0.509 177 S N 1.049 116.772 115.700 0.038 0.000 2.550 177 S HA 0.801 5.327 4.470 0.093 0.000 0.270 177 S C -1.787 172.979 174.600 0.276 0.000 1.145 177 S CA -0.772 57.552 58.200 0.208 0.000 0.852 177 S CB 1.912 65.191 63.200 0.133 0.000 1.119 177 S HN 0.565 nan 8.310 nan 0.000 0.465 178 L N -1.192 120.207 121.223 0.293 0.000 2.999 178 L HA 0.941 5.337 4.340 0.093 0.000 0.274 178 L C -1.045 175.976 176.870 0.252 0.000 1.044 178 L CA -0.510 54.492 54.840 0.271 0.000 0.943 178 L CB 1.274 43.515 42.059 0.304 0.000 1.522 178 L HN 0.485 nan 8.230 nan 0.000 0.400 179 S N -0.248 115.636 115.700 0.308 0.000 2.570 179 S HA 0.847 5.373 4.470 0.093 0.000 0.286 179 S C -1.176 173.690 174.600 0.443 0.000 1.099 179 S CA -0.579 57.821 58.200 0.332 0.000 0.913 179 S CB 1.792 65.160 63.200 0.280 0.000 1.085 179 S HN 0.868 nan 8.310 nan 0.000 0.480 180 S N 1.664 117.597 115.700 0.389 0.000 2.561 180 S HA 0.777 5.303 4.470 0.093 0.000 0.303 180 S C -0.789 174.088 174.600 0.462 0.000 1.110 180 S CA -0.566 57.879 58.200 0.409 0.000 1.034 180 S CB 0.500 63.948 63.200 0.413 0.000 1.010 180 S HN 0.788 nan 8.310 nan 0.000 0.482 181 V N 2.313 122.397 119.914 0.283 0.000 3.102 181 V HA 1.022 5.198 4.120 0.093 0.000 0.312 181 V C -0.720 175.235 176.094 -0.230 0.000 1.135 181 V CA -0.713 61.633 62.300 0.077 0.000 1.022 181 V CB 1.475 33.405 31.823 0.178 0.000 1.056 181 V HN 0.790 nan 8.190 nan 0.000 0.436 182 V N 0.866 120.510 119.914 -0.450 0.000 3.048 182 V HA 0.712 4.888 4.120 0.093 0.000 0.303 182 V C -0.426 175.429 176.094 -0.399 0.000 1.214 182 V CA 0.139 62.118 62.300 -0.534 0.000 0.984 182 V CB 2.669 33.932 31.823 -0.935 0.000 1.054 182 V HN 1.205 nan 8.190 nan 0.000 0.430 183 T N 5.286 119.662 114.554 -0.295 0.000 2.767 183 T HA 0.669 5.075 4.350 0.093 0.000 0.284 183 T C -0.455 174.093 174.700 -0.254 0.000 0.973 183 T CA -0.062 61.905 62.100 -0.222 0.000 0.996 183 T CB 1.093 69.887 68.868 -0.123 0.000 0.927 183 T HN 1.234 nan 8.240 nan 0.000 0.456 184 V N 1.863 121.610 119.914 -0.279 0.000 3.040 184 V HA 0.834 5.010 4.120 0.093 0.000 0.312 184 V C -2.867 173.148 176.094 -0.133 0.000 1.115 184 V CA -3.157 58.988 62.300 -0.257 0.000 0.998 184 V CB 2.082 33.558 31.823 -0.578 0.000 1.042 184 V HN 0.549 nan 8.190 nan 0.000 0.433 185 P HA 0.127 nan 4.420 nan 0.000 0.271 185 P C 0.802 178.102 177.300 -0.000 0.000 1.216 185 P CA 0.342 63.434 63.100 -0.014 0.000 0.771 185 P CB 1.651 33.361 31.700 0.016 0.000 0.864 186 S N 2.897 118.594 115.700 -0.006 0.000 2.400 186 S HA -0.145 4.381 4.470 0.093 0.000 0.232 186 S C 1.910 176.528 174.600 0.030 0.000 1.025 186 S CA 1.938 60.140 58.200 0.005 0.000 0.993 186 S CB -0.769 62.431 63.200 -0.001 0.000 0.808 186 S HN 0.645 nan 8.310 nan 0.000 0.478 187 S N 0.337 116.055 115.700 0.030 0.000 2.419 187 S HA -0.066 4.460 4.470 0.093 0.000 0.233 187 S C 1.977 176.610 174.600 0.055 0.000 1.016 187 S CA 1.407 59.628 58.200 0.035 0.000 0.974 187 S CB -0.878 62.338 63.200 0.026 0.000 0.786 187 S HN 0.529 nan 8.310 nan 0.000 0.492 188 S N 1.224 116.973 115.700 0.083 0.000 2.399 188 S HA 0.097 4.623 4.470 0.093 0.000 0.231 188 S C 0.770 175.459 174.600 0.150 0.000 1.022 188 S CA 0.102 58.378 58.200 0.127 0.000 0.983 188 S CB -0.868 62.467 63.200 0.225 0.000 0.803 188 S HN 0.566 nan 8.310 nan 0.000 0.480 189 L N 0.726 122.049 121.223 0.166 0.000 2.483 189 L HA 0.358 4.754 4.340 0.093 0.000 0.275 189 L C 1.890 178.812 176.870 0.086 0.000 1.220 189 L CA 0.389 55.324 54.840 0.158 0.000 0.833 189 L CB -0.069 42.064 42.059 0.123 0.000 1.102 189 L HN 0.471 nan 8.230 nan 0.000 0.490 190 G N 0.612 109.454 108.800 0.070 0.000 2.527 190 G HA2 -0.349 3.667 3.960 0.093 0.000 0.218 190 G HA3 -0.349 3.667 3.960 0.093 0.000 0.218 190 G C 0.863 175.778 174.900 0.024 0.000 1.177 190 G CA 0.534 45.659 45.100 0.042 0.000 0.695 190 G HN 0.681 nan 8.290 nan 0.000 0.517 191 T N -1.353 113.212 114.554 0.018 0.000 3.034 191 T HA 0.453 4.859 4.350 0.093 0.000 0.248 191 T C 0.983 175.663 174.700 -0.032 0.000 1.040 191 T CA 1.074 63.173 62.100 -0.002 0.000 1.107 191 T CB 0.401 69.270 68.868 0.001 0.000 0.932 191 T HN 0.567 nan 8.240 nan 0.000 0.474 192 Q N 1.153 120.921 119.800 -0.054 0.000 2.257 192 Q HA 0.581 4.977 4.340 0.093 0.000 0.262 192 Q C -1.080 174.772 176.000 -0.247 0.000 0.997 192 Q CA -0.568 55.132 55.803 -0.172 0.000 0.873 192 Q CB 1.964 30.555 28.738 -0.245 0.000 1.312 192 Q HN 0.123 nan 8.270 nan 0.000 0.450 193 T N 1.395 115.762 114.554 -0.311 0.000 2.859 193 T HA 0.468 4.873 4.350 0.093 0.000 0.281 193 T C -1.254 173.203 174.700 -0.404 0.000 1.005 193 T CA -0.390 61.577 62.100 -0.221 0.000 1.025 193 T CB 0.388 69.205 68.868 -0.086 0.000 0.977 193 T HN 0.277 nan 8.240 nan 0.000 0.458 194 Y N 2.456 122.834 120.300 0.130 0.000 2.338 194 Y HA 0.495 5.101 4.550 0.094 0.000 0.328 194 Y C -0.202 175.877 175.900 0.299 0.000 0.965 194 Y CA -1.232 57.008 58.100 0.233 0.000 1.208 194 Y CB 0.886 39.473 38.460 0.212 0.000 1.132 194 Y HN 0.363 nan 8.280 nan 0.000 0.469 195 I N 3.697 124.483 120.570 0.361 0.000 2.406 195 I HA 0.293 4.519 4.170 0.093 0.000 0.290 195 I C -0.087 175.897 176.117 -0.221 0.000 0.999 195 I CA -1.061 60.301 61.300 0.102 0.000 1.124 195 I CB 1.141 39.150 38.000 0.014 0.000 1.289 195 I HN 0.682 nan 8.210 nan 0.000 0.441 196 c N 4.240 122.470 118.600 -0.615 0.000 2.285 196 c HA 0.623 5.249 4.570 0.093 0.000 0.335 196 c C -0.058 173.701 174.090 -0.551 0.000 1.267 196 c CA -0.829 54.801 56.329 -1.165 0.000 1.762 196 c CB -0.859 40.781 42.510 -1.449 0.000 2.365 196 c HN 0.775 nan 8.230 nan 0.000 0.527 197 N N 2.162 120.590 118.700 -0.453 0.000 2.422 197 N HA 0.570 5.366 4.740 0.093 0.000 0.266 197 N C -0.960 174.404 175.510 -0.243 0.000 1.007 197 N CA -0.458 52.437 53.050 -0.259 0.000 0.941 197 N CB 1.694 40.075 38.487 -0.175 0.000 1.115 197 N HN 0.642 nan 8.380 nan 0.000 0.492 198 V N 2.341 122.139 119.914 -0.192 0.000 2.350 198 V HA 0.363 4.539 4.120 0.093 0.000 0.285 198 V C -0.559 175.463 176.094 -0.120 0.000 1.014 198 V CA -0.854 61.345 62.300 -0.168 0.000 0.831 198 V CB 0.816 32.532 31.823 -0.178 0.000 1.000 198 V HN 0.676 nan 8.190 nan 0.000 0.433 199 N N 2.467 121.106 118.700 -0.103 0.000 2.417 199 N HA 0.405 5.200 4.740 0.093 0.000 0.274 199 N C -0.684 174.802 175.510 -0.039 0.000 0.987 199 N CA -0.552 52.457 53.050 -0.067 0.000 0.912 199 N CB 1.036 39.481 38.487 -0.069 0.000 1.177 199 N HN 0.759 nan 8.380 nan 0.000 0.490 200 H N 3.016 122.007 119.070 -0.133 0.000 2.791 200 H HA 0.188 4.798 4.556 0.089 0.000 0.272 200 H C 0.078 175.356 175.328 -0.083 0.000 1.188 200 H CA -0.485 55.480 56.048 -0.138 0.000 1.436 200 H CB 0.530 30.201 29.762 -0.151 0.000 1.467 200 H HN 0.405 nan 8.280 nan 0.000 0.500 201 K N 3.130 123.357 120.400 -0.289 0.000 2.063 201 K HA -0.054 4.322 4.320 0.093 0.000 0.208 201 K C -0.984 175.440 176.600 -0.294 0.000 1.048 201 K CA 0.715 56.862 56.287 -0.234 0.000 0.928 201 K CB -0.950 31.450 32.500 -0.166 0.000 0.713 201 K HN 0.530 nan 8.250 nan 0.000 0.442 202 P HA -0.130 nan 4.420 nan 0.000 0.216 202 P C 1.062 178.262 177.300 -0.166 0.000 1.150 202 P CA 1.650 64.549 63.100 -0.335 0.000 0.843 202 P CB 0.008 31.454 31.700 -0.423 0.000 0.787 203 S N -2.767 112.848 115.700 -0.141 0.000 2.572 203 S HA 0.165 4.691 4.470 0.093 0.000 0.228 203 S C 0.773 175.399 174.600 0.042 0.000 0.963 203 S CA -0.084 58.166 58.200 0.084 0.000 0.939 203 S CB -1.192 62.190 63.200 0.304 0.000 0.804 203 S HN 0.018 nan 8.310 nan 0.000 0.480 204 N N 1.996 120.681 118.700 -0.025 0.000 2.710 204 N HA -0.167 4.629 4.740 0.093 0.000 0.249 204 N C -0.398 175.114 175.510 0.003 0.000 1.059 204 N CA 1.258 54.296 53.050 -0.020 0.000 0.720 204 N CB -1.733 36.746 38.487 -0.014 0.000 0.983 204 N HN 0.821 nan 8.380 nan 0.000 0.544 205 T N -2.004 112.566 114.554 0.026 0.000 2.824 205 T HA 0.495 4.901 4.350 0.093 0.000 0.280 205 T C -0.143 174.555 174.700 -0.003 0.000 0.995 205 T CA -0.916 61.199 62.100 0.024 0.000 1.009 205 T CB 2.283 71.182 68.868 0.051 0.000 0.955 205 T HN 0.359 nan 8.240 nan 0.000 0.452 206 K N 2.681 123.068 120.400 -0.022 0.000 2.579 206 K HA 0.579 4.954 4.320 0.093 0.000 0.250 206 K C -1.868 174.701 176.600 -0.051 0.000 0.952 206 K CA -0.756 55.507 56.287 -0.041 0.000 0.857 206 K CB 1.445 33.921 32.500 -0.039 0.000 1.123 206 K HN 0.557 nan 8.250 nan 0.000 0.433 207 V N 3.789 123.660 119.914 -0.071 0.000 2.531 207 V HA 0.310 4.485 4.120 0.093 0.000 0.301 207 V C -0.741 175.292 176.094 -0.103 0.000 1.034 207 V CA -0.925 61.326 62.300 -0.081 0.000 0.865 207 V CB 1.796 33.563 31.823 -0.092 0.000 0.995 207 V HN 0.798 nan 8.190 nan 0.000 0.424 208 D N 3.440 123.787 120.400 -0.087 0.000 2.193 208 D HA 0.578 5.274 4.640 0.093 0.000 0.249 208 D C -0.391 175.856 176.300 -0.088 0.000 1.034 208 D CA -0.528 53.412 54.000 -0.100 0.000 0.902 208 D CB 2.333 43.090 40.800 -0.071 0.000 1.182 208 D HN 0.319 nan 8.370 nan 0.000 0.436 209 K N 1.265 121.602 120.400 -0.106 0.000 2.613 209 K HA 0.179 4.554 4.320 0.093 0.000 0.248 209 K C -0.921 175.673 176.600 -0.011 0.000 0.959 209 K CA -0.639 55.613 56.287 -0.057 0.000 0.855 209 K CB 1.257 33.714 32.500 -0.072 0.000 1.143 209 K HN 0.145 nan 8.250 nan 0.000 0.437 210 K N 3.134 123.556 120.400 0.036 0.000 2.339 210 K HA 0.269 4.644 4.320 0.093 0.000 0.286 210 K C -0.888 175.793 176.600 0.135 0.000 1.050 210 K CA -0.451 55.889 56.287 0.088 0.000 0.956 210 K CB 0.688 33.229 32.500 0.068 0.000 0.990 210 K HN 0.317 nan 8.250 nan 0.000 0.475 211 V N 5.462 125.505 119.914 0.216 0.000 2.277 211 V HA 0.180 4.356 4.120 0.093 0.000 0.269 211 V C -0.052 176.163 176.094 0.202 0.000 1.036 211 V CA -0.614 61.825 62.300 0.232 0.000 0.821 211 V CB 0.800 32.829 31.823 0.343 0.000 1.052 211 V HN 0.790 nan 8.190 nan 0.000 0.462 212 E N 5.189 125.476 120.200 0.144 0.000 2.248 212 E HA 0.369 4.775 4.350 0.093 0.000 0.272 212 E C -1.707 174.951 176.600 0.097 0.000 1.008 212 E CA -1.660 54.811 56.400 0.119 0.000 0.856 212 E CB 2.466 32.220 29.700 0.090 0.000 1.120 212 E HN 0.307 nan 8.360 nan 0.000 0.397 213 P HA -0.062 nan 4.420 nan 0.000 0.212 213 P C 0.499 177.829 177.300 0.050 0.000 1.179 213 P CA 0.696 63.833 63.100 0.062 0.000 0.898 213 P CB 0.198 31.933 31.700 0.059 0.000 0.775 214 K N 0.000 120.428 120.400 0.047 0.000 2.780 214 K HA 0.000 4.376 4.320 0.093 0.000 0.191 214 K CA 0.000 56.309 56.287 0.037 0.000 0.838 214 K CB 0.000 32.521 32.500 0.035 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543