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 1xeb_1_D DATA FIRST_RESID 3 DATA SEQUENCE LDWTCKHHAD LTLKELYALL QLRTEVFVVE QKCPYQEVDG LDLVGDTHHL DATA SEQUENCE XAWRDGQLLA YLRLLDPVRH EGQVVIGRVV SSSAARGQGL GHQLXERALQ DATA SEQUENCE AAERLWLDTP VYLSAQAHLQ AYYGRYGFVA VTEVYLEDDI PHIGXRRA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.900 176.870 0.050 0.000 1.165 3 L CA 0.000 54.865 54.840 0.042 0.000 0.813 3 L CB 0.000 42.121 42.059 0.104 0.000 0.961 4 D N 2.142 122.550 120.400 0.013 0.000 2.264 4 D HA 0.376 5.016 4.640 -0.000 0.000 0.250 4 D C -0.731 175.561 176.300 -0.012 0.000 1.113 4 D CA 0.498 54.541 54.000 0.072 0.000 0.871 4 D CB 1.089 41.935 40.800 0.077 0.000 1.167 4 D HN 0.138 nan 8.370 nan 0.000 0.447 5 W N 0.654 122.041 121.300 0.144 0.000 2.647 5 W HA 0.525 5.185 4.660 0.000 0.000 0.353 5 W C -0.018 176.590 176.519 0.149 0.000 1.080 5 W CA -0.441 56.997 57.345 0.155 0.000 1.208 5 W CB 1.621 31.146 29.460 0.109 0.000 1.396 5 W HN 0.196 nan 8.180 nan 0.000 0.573 6 T N -0.800 114.003 114.554 0.416 0.000 3.291 6 T HA 0.250 4.600 4.350 -0.000 0.000 0.344 6 T C -1.714 173.171 174.700 0.309 0.000 1.293 6 T CA -0.834 61.444 62.100 0.297 0.000 1.108 6 T CB 0.627 69.633 68.868 0.231 0.000 1.231 6 T HN 0.556 nan 8.240 nan 0.000 0.474 7 C N 4.177 123.631 119.300 0.257 0.000 2.317 7 C HA 0.581 5.041 4.460 -0.000 0.000 0.306 7 C C 0.063 175.225 174.990 0.286 0.000 1.087 7 C CA -0.466 58.711 59.018 0.265 0.000 1.529 7 C CB -1.329 26.535 27.740 0.207 0.000 1.880 7 C HN 0.869 nan 8.230 nan 0.000 0.417 8 K N 3.174 123.743 120.400 0.282 0.000 2.110 8 K HA 0.286 4.606 4.320 -0.000 0.000 0.263 8 K C -0.040 176.619 176.600 0.097 0.000 0.975 8 K CA -0.507 55.909 56.287 0.216 0.000 0.895 8 K CB 0.851 33.472 32.500 0.202 0.000 1.060 8 K HN 0.727 nan 8.250 nan 0.000 0.448 9 H N 2.610 121.544 119.070 -0.226 0.000 2.722 9 H HA -0.024 4.532 4.556 -0.000 0.000 0.328 9 H C 1.089 176.321 175.328 -0.160 0.000 1.067 9 H CA 0.323 56.035 56.048 -0.560 0.000 1.447 9 H CB 0.791 30.246 29.762 -0.511 0.000 1.469 9 H HN 0.800 nan 8.280 nan 0.000 0.544 10 H N 3.433 122.396 119.070 -0.178 0.000 2.472 10 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 10 H C 1.547 176.942 175.328 0.111 0.000 1.120 10 H CA 1.794 57.889 56.048 0.077 0.000 1.250 10 H CB -0.200 29.611 29.762 0.082 0.000 1.366 10 H HN 0.529 nan 8.280 nan 0.000 0.524 11 A N 0.584 123.279 122.820 -0.208 0.000 2.119 11 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 11 A C 1.432 179.052 177.584 0.060 0.000 1.153 11 A CA 1.249 53.294 52.037 0.014 0.000 0.692 11 A CB 0.006 19.017 19.000 0.019 0.000 0.799 11 A HN 0.540 nan 8.150 nan 0.000 0.458 12 D N -0.466 119.977 120.400 0.073 0.000 2.349 12 D HA 0.181 4.821 4.640 -0.000 0.000 0.214 12 D C 0.426 176.762 176.300 0.061 0.000 1.063 12 D CA -0.022 54.009 54.000 0.051 0.000 0.847 12 D CB 0.042 40.869 40.800 0.045 0.000 0.933 12 D HN 0.371 nan 8.370 nan 0.000 0.513 13 L N 1.400 122.671 121.223 0.081 0.000 2.483 13 L HA 0.093 4.433 4.340 -0.000 0.000 0.275 13 L C 1.170 178.072 176.870 0.053 0.000 1.220 13 L CA 0.143 55.027 54.840 0.074 0.000 0.833 13 L CB 0.356 42.452 42.059 0.062 0.000 1.102 13 L HN -0.034 nan 8.230 nan 0.000 0.490 14 T N -1.276 113.305 114.554 0.046 0.000 2.927 14 T HA 0.395 4.744 4.350 -0.000 0.000 0.281 14 T C 1.284 176.013 174.700 0.048 0.000 0.998 14 T CA -0.949 61.169 62.100 0.030 0.000 1.019 14 T CB 1.283 70.153 68.868 0.003 0.000 1.061 14 T HN 0.429 nan 8.240 nan 0.000 0.518 15 L N 0.504 121.749 121.223 0.036 0.000 2.042 15 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 15 L C 2.689 179.613 176.870 0.090 0.000 1.076 15 L CA 1.793 56.661 54.840 0.047 0.000 0.749 15 L CB -0.744 41.318 42.059 0.005 0.000 0.893 15 L HN 0.740 nan 8.230 nan 0.000 0.432 16 K N 0.288 120.733 120.400 0.075 0.000 2.057 16 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 16 K C 1.682 178.429 176.600 0.246 0.000 1.049 16 K CA 1.331 57.705 56.287 0.145 0.000 0.931 16 K CB -0.625 31.928 32.500 0.089 0.000 0.714 16 K HN 0.255 nan 8.250 nan 0.000 0.440 17 E N 0.752 121.073 120.200 0.202 0.000 2.031 17 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 17 E C 1.927 178.640 176.600 0.188 0.000 0.994 17 E CA 1.164 57.744 56.400 0.301 0.000 0.800 17 E CB -0.220 29.613 29.700 0.222 0.000 0.752 17 E HN 0.262 nan 8.360 nan 0.000 0.447 18 L N 0.287 121.573 121.223 0.105 0.000 2.012 18 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 18 L C 2.358 179.254 176.870 0.042 0.000 1.073 18 L CA 1.697 56.549 54.840 0.021 0.000 0.748 18 L CB -0.359 41.719 42.059 0.031 0.000 0.891 18 L HN 0.279 nan 8.230 nan 0.000 0.431 19 Y N 0.321 120.619 120.300 -0.004 0.000 2.097 19 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 19 Y C 2.562 178.445 175.900 -0.027 0.000 1.152 19 Y CA 2.084 60.178 58.100 -0.011 0.000 1.136 19 Y CB -0.255 38.212 38.460 0.012 0.000 0.975 19 Y HN 0.293 nan 8.280 nan 0.000 0.498 20 A N 0.321 123.200 122.820 0.099 0.000 1.908 20 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 20 A C 2.098 179.554 177.584 -0.213 0.000 1.181 20 A CA 2.066 54.084 52.037 -0.033 0.000 0.627 20 A CB -1.339 17.718 19.000 0.095 0.000 0.818 20 A HN 0.662 nan 8.150 nan 0.000 0.445 21 L N -1.734 119.358 121.223 -0.217 0.000 2.056 21 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 21 L C 2.150 178.777 176.870 -0.405 0.000 1.078 21 L CA 1.677 56.264 54.840 -0.422 0.000 0.749 21 L CB -0.939 40.810 42.059 -0.517 0.000 0.901 21 L HN 0.241 nan 8.230 nan 0.000 0.433 22 L N -0.498 120.543 121.223 -0.304 0.000 2.141 22 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 22 L C 2.959 179.669 176.870 -0.267 0.000 1.094 22 L CA 1.240 55.929 54.840 -0.251 0.000 0.763 22 L CB -0.724 41.205 42.059 -0.218 0.000 0.908 22 L HN 0.545 nan 8.230 nan 0.000 0.437 23 Q N 0.356 119.947 119.800 -0.348 0.000 2.079 23 Q HA -0.218 4.121 4.340 -0.000 0.000 0.200 23 Q C 2.284 178.152 176.000 -0.220 0.000 0.974 23 Q CA 1.474 57.087 55.803 -0.317 0.000 0.840 23 Q CB -0.057 28.465 28.738 -0.360 0.000 0.898 23 Q HN 0.390 nan 8.270 nan 0.000 0.430 24 L N 1.206 122.287 121.223 -0.237 0.000 2.017 24 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 24 L C 2.343 179.110 176.870 -0.172 0.000 1.073 24 L CA 1.767 56.480 54.840 -0.213 0.000 0.745 24 L CB -0.480 41.429 42.059 -0.249 0.000 0.894 24 L HN 0.089 nan 8.230 nan 0.000 0.432 25 R N -1.315 119.117 120.500 -0.114 0.000 2.081 25 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 25 R C 2.049 178.427 176.300 0.131 0.000 1.131 25 R CA 1.922 58.089 56.100 0.111 0.000 0.960 25 R CB -0.788 29.644 30.300 0.221 0.000 0.856 25 R HN 0.408 nan 8.270 nan 0.000 0.436 26 T N 0.535 115.101 114.554 0.020 0.000 2.777 26 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 26 T C 1.648 176.341 174.700 -0.011 0.000 1.040 26 T CA 1.379 63.492 62.100 0.022 0.000 1.141 26 T CB -0.140 68.697 68.868 -0.052 0.000 0.868 26 T HN 0.405 nan 8.240 nan 0.000 0.444 27 E N 0.460 120.615 120.200 -0.076 0.000 2.085 27 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 27 E C 1.984 178.517 176.600 -0.111 0.000 0.994 27 E CA 1.315 57.660 56.400 -0.091 0.000 0.801 27 E CB -0.003 29.627 29.700 -0.117 0.000 0.743 27 E HN 0.318 nan 8.360 nan 0.000 0.453 28 V N -0.388 119.409 119.914 -0.195 0.000 2.391 28 V HA -0.094 4.026 4.120 -0.000 0.000 0.237 28 V C 1.982 177.923 176.094 -0.254 0.000 1.046 28 V CA 1.385 63.499 62.300 -0.309 0.000 1.053 28 V CB -0.677 30.805 31.823 -0.569 0.000 0.704 28 V HN 0.259 nan 8.190 nan 0.000 0.475 29 F N -0.055 119.934 119.950 0.065 0.000 2.234 29 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 29 F C 2.150 178.044 175.800 0.156 0.000 1.087 29 F CA 1.153 59.222 58.000 0.115 0.000 1.340 29 F CB -0.463 38.667 39.000 0.217 0.000 1.031 29 F HN -0.048 nan 8.300 nan 0.000 0.500 30 V N -0.915 119.179 119.914 0.301 0.000 2.398 30 V HA -0.125 3.994 4.120 -0.000 0.000 0.236 30 V C 2.075 178.235 176.094 0.110 0.000 1.054 30 V CA 0.930 63.368 62.300 0.230 0.000 1.060 30 V CB -0.616 31.299 31.823 0.154 0.000 0.707 30 V HN 0.035 nan 8.190 nan 0.000 0.480 31 V N 1.623 121.567 119.914 0.051 0.000 2.222 31 V HA -0.283 3.836 4.120 -0.000 0.000 0.240 31 V C 2.549 178.644 176.094 0.002 0.000 1.040 31 V CA 2.467 64.776 62.300 0.015 0.000 0.988 31 V CB -1.190 30.625 31.823 -0.013 0.000 0.633 31 V HN 0.851 nan 8.190 nan 0.000 0.452 32 E N 0.250 120.434 120.200 -0.027 0.000 2.267 32 E HA -0.301 4.049 4.350 -0.000 0.000 0.197 32 E C 1.888 178.474 176.600 -0.023 0.000 0.998 32 E CA 1.820 58.198 56.400 -0.036 0.000 0.830 32 E CB -0.271 29.390 29.700 -0.066 0.000 0.751 32 E HN 0.717 nan 8.360 nan 0.000 0.491 33 Q N 0.298 120.099 119.800 0.002 0.000 2.282 33 Q HA 0.104 4.444 4.340 -0.000 0.000 0.206 33 Q C -0.564 175.455 176.000 0.032 0.000 0.878 33 Q CA -0.122 55.694 55.803 0.021 0.000 0.944 33 Q CB 0.382 29.156 28.738 0.059 0.000 1.100 33 Q HN 0.164 nan 8.270 nan 0.000 0.509 34 K N -0.140 120.282 120.400 0.036 0.000 3.451 34 K HA -0.211 4.109 4.320 -0.000 0.000 0.273 34 K C -0.995 175.638 176.600 0.054 0.000 0.944 34 K CA 0.378 56.689 56.287 0.039 0.000 0.734 34 K CB -2.219 30.292 32.500 0.019 0.000 1.437 34 K HN 0.224 nan 8.250 nan 0.000 0.454 35 C N 2.097 121.452 119.300 0.093 0.000 2.521 35 C HA 0.278 4.738 4.460 -0.000 0.000 0.291 35 C C -2.054 173.066 174.990 0.216 0.000 1.074 35 C CA -2.012 57.069 59.018 0.105 0.000 1.495 35 C CB 0.220 27.974 27.740 0.023 0.000 1.862 35 C HN 0.339 nan 8.230 nan 0.000 0.418 36 P HA 0.092 nan 4.420 nan 0.000 0.238 36 P C -0.895 176.523 177.300 0.196 0.000 1.729 36 P CA 0.527 63.715 63.100 0.146 0.000 1.055 36 P CB -0.553 31.196 31.700 0.082 0.000 1.980 37 Y N -0.445 119.867 120.300 0.021 0.000 2.650 37 Y HA 0.636 5.186 4.550 -0.000 0.000 0.331 37 Y C 0.236 176.141 175.900 0.007 0.000 1.082 37 Y CA -2.396 55.710 58.100 0.011 0.000 1.171 37 Y CB 0.406 38.870 38.460 0.007 0.000 1.326 37 Y HN -0.151 nan 8.280 nan 0.000 0.513 38 Q N 1.986 121.578 119.800 -0.347 0.000 2.513 38 Q HA 0.131 4.471 4.340 -0.000 0.000 0.227 38 Q C 0.750 176.311 176.000 -0.731 0.000 1.257 38 Q CA 0.405 55.960 55.803 -0.413 0.000 0.915 38 Q CB 0.286 28.921 28.738 -0.172 0.000 1.507 38 Q HN 0.823 nan 8.270 nan 0.000 0.543 39 E N 2.324 122.028 120.200 -0.828 0.000 2.118 39 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 39 E C -0.234 176.196 176.600 -0.284 0.000 0.992 39 E CA 0.928 56.951 56.400 -0.629 0.000 0.804 39 E CB 0.181 29.696 29.700 -0.308 0.000 0.741 39 E HN 0.420 nan 8.360 nan 0.000 0.458 40 V N 3.418 123.205 119.914 -0.211 0.000 2.223 40 V HA 0.044 4.164 4.120 -0.000 0.000 0.249 40 V C 0.225 176.261 176.094 -0.096 0.000 1.233 40 V CA 0.471 62.702 62.300 -0.115 0.000 1.131 40 V CB 0.106 31.876 31.823 -0.088 0.000 1.298 40 V HN 0.296 nan 8.190 nan 0.000 0.498 41 D N 2.229 122.586 120.400 -0.072 0.000 2.340 41 D HA 0.123 4.763 4.640 -0.000 0.000 0.220 41 D C 1.603 177.894 176.300 -0.016 0.000 1.039 41 D CA 0.764 54.739 54.000 -0.042 0.000 0.866 41 D CB 0.320 41.111 40.800 -0.015 0.000 0.913 41 D HN 0.658 nan 8.370 nan 0.000 0.523 42 G N 0.374 109.167 108.800 -0.012 0.000 2.176 42 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 42 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 42 G C 0.796 175.697 174.900 0.002 0.000 0.979 42 G CA 0.364 45.459 45.100 -0.008 0.000 0.641 42 G HN 0.426 nan 8.290 nan 0.000 0.530 43 L N 0.383 121.620 121.223 0.023 0.000 2.611 43 L HA 0.212 4.552 4.340 -0.000 0.000 0.229 43 L C 1.667 178.553 176.870 0.028 0.000 1.137 43 L CA 0.265 55.130 54.840 0.042 0.000 0.901 43 L CB -0.085 42.016 42.059 0.070 0.000 1.098 43 L HN 0.110 nan 8.230 nan 0.000 0.456 44 D N 0.598 121.022 120.400 0.039 0.000 2.162 44 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 44 D C 1.284 177.593 176.300 0.014 0.000 0.964 44 D CA 1.054 55.125 54.000 0.118 0.000 0.847 44 D CB 0.510 41.391 40.800 0.134 0.000 0.988 44 D HN 0.295 nan 8.370 nan 0.000 0.480 45 L N 1.604 122.732 121.223 -0.159 0.000 3.100 45 L HA 0.261 4.601 4.340 -0.000 0.000 0.259 45 L C -0.155 176.324 176.870 -0.651 0.000 1.316 45 L CA -0.480 54.096 54.840 -0.439 0.000 0.992 45 L CB 0.865 42.871 42.059 -0.088 0.000 1.390 45 L HN -0.201 nan 8.230 nan 0.000 0.550 46 V N -4.259 115.269 119.914 -0.645 0.000 3.141 46 V HA 0.966 5.086 4.120 -0.000 0.000 0.312 46 V C 0.918 176.950 176.094 -0.102 0.000 1.157 46 V CA -0.030 62.108 62.300 -0.271 0.000 1.041 46 V CB 1.172 32.947 31.823 -0.079 0.000 1.071 46 V HN 0.403 nan 8.190 nan 0.000 0.441 47 G N 1.240 110.106 108.800 0.109 0.000 2.685 47 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.329 47 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.329 47 G C 0.142 175.266 174.900 0.374 0.000 1.271 47 G CA 1.041 46.270 45.100 0.216 0.000 1.003 47 G HN 1.137 nan 8.290 nan 0.000 0.549 48 D N 1.008 121.619 120.400 0.351 0.000 2.650 48 D HA 0.278 4.918 4.640 -0.000 0.000 0.265 48 D C 1.093 177.656 176.300 0.439 0.000 1.339 48 D CA 0.729 54.993 54.000 0.440 0.000 0.816 48 D CB 0.185 41.385 40.800 0.666 0.000 1.091 48 D HN 0.779 nan 8.370 nan 0.000 0.483 49 T N -0.690 114.014 114.554 0.250 0.000 2.934 49 T HA 0.038 4.387 4.350 -0.000 0.000 0.306 49 T C 0.061 174.811 174.700 0.083 0.000 1.042 49 T CA 0.410 62.595 62.100 0.141 0.000 1.145 49 T CB 0.836 69.682 68.868 -0.037 0.000 0.982 49 T HN 0.021 nan 8.240 nan 0.000 0.544 50 H N 0.913 119.946 119.070 -0.062 0.000 2.651 50 H HA 0.525 5.080 4.556 -0.000 0.000 0.353 50 H C -0.171 174.943 175.328 -0.357 0.000 1.178 50 H CA -0.745 55.262 56.048 -0.069 0.000 1.224 50 H CB 1.222 31.052 29.762 0.112 0.000 1.702 50 H HN 0.706 nan 8.280 nan 0.000 0.550 51 H N 1.714 120.924 119.070 0.232 0.000 2.800 51 H HA 0.165 4.721 4.556 -0.000 0.000 0.322 51 H C -0.602 174.819 175.328 0.154 0.000 0.979 51 H CA -0.621 55.535 56.048 0.180 0.000 1.277 51 H CB 1.901 31.866 29.762 0.338 0.000 1.484 51 H HN 0.276 nan 8.280 nan 0.000 0.512 55 W N 1.091 122.197 121.300 -0.324 0.000 2.647 55 W HA 0.901 5.561 4.660 -0.000 0.000 0.353 55 W C 0.597 177.029 176.519 -0.144 0.000 1.080 55 W CA -0.398 56.844 57.345 -0.173 0.000 1.208 55 W CB 1.615 31.019 29.460 -0.094 0.000 1.396 55 W HN 0.813 nan 8.180 nan 0.000 0.573 56 R N 2.031 122.630 120.500 0.165 0.000 2.678 56 R HA 0.163 4.503 4.340 -0.000 0.000 0.267 56 R C -1.069 175.286 176.300 0.093 0.000 1.173 56 R CA -0.327 55.826 56.100 0.089 0.000 1.061 56 R CB 1.051 31.365 30.300 0.024 0.000 1.262 56 R HN 0.643 nan 8.270 nan 0.000 0.427 57 D N 2.796 123.248 120.400 0.087 0.000 2.981 57 D HA -0.152 4.488 4.640 -0.000 0.000 0.223 57 D C 0.662 177.026 176.300 0.107 0.000 1.151 57 D CA 2.453 56.497 54.000 0.073 0.000 0.827 57 D CB -0.847 39.981 40.800 0.047 0.000 1.101 57 D HN 1.154 nan 8.370 nan 0.000 0.426 58 G N -1.006 107.900 108.800 0.175 0.000 2.160 58 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 58 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 58 G C -0.061 175.051 174.900 0.353 0.000 1.008 58 G CA 0.592 45.846 45.100 0.257 0.000 0.724 58 G HN 0.480 nan 8.290 nan 0.000 0.514 59 Q N -0.663 119.293 119.800 0.260 0.000 2.365 59 Q HA 0.505 4.845 4.340 -0.000 0.000 0.269 59 Q C -0.086 175.744 176.000 -0.283 0.000 1.061 59 Q CA -0.815 54.998 55.803 0.017 0.000 0.816 59 Q CB 2.063 30.781 28.738 -0.033 0.000 1.325 59 Q HN 0.329 nan 8.270 nan 0.000 0.446 60 L N 4.699 125.501 121.223 -0.702 0.000 2.283 60 L HA 0.202 4.541 4.340 -0.000 0.000 0.287 60 L C 0.508 177.076 176.870 -0.503 0.000 1.073 60 L CA 0.125 54.346 54.840 -1.031 0.000 0.822 60 L CB 0.304 41.716 42.059 -1.079 0.000 1.186 60 L HN 0.676 nan 8.230 nan 0.000 0.436 61 L N 4.837 125.814 121.223 -0.409 0.000 2.357 61 L HA 0.337 4.677 4.340 -0.000 0.000 0.211 61 L C 0.645 177.402 176.870 -0.188 0.000 1.075 61 L CA 0.166 54.859 54.840 -0.245 0.000 0.830 61 L CB 0.109 42.056 42.059 -0.187 0.000 0.996 61 L HN 0.669 nan 8.230 nan 0.000 0.467 62 A N -1.018 121.669 122.820 -0.221 0.000 2.549 62 A HA 0.646 4.966 4.320 -0.000 0.000 0.297 62 A C -2.001 175.599 177.584 0.026 0.000 1.061 62 A CA -0.290 51.706 52.037 -0.068 0.000 0.690 62 A CB 1.712 20.703 19.000 -0.015 0.000 1.287 62 A HN 0.099 nan 8.150 nan 0.000 0.402 63 Y N 1.159 121.466 120.300 0.012 0.000 2.624 63 Y HA 0.637 5.186 4.550 -0.000 0.000 0.334 63 Y C -1.990 174.004 175.900 0.158 0.000 1.155 63 Y CA -1.008 57.141 58.100 0.082 0.000 1.046 63 Y CB 1.648 40.130 38.460 0.037 0.000 1.316 63 Y HN 1.450 nan 8.280 nan 0.000 0.457 64 L N 2.295 123.057 121.223 -0.769 0.000 2.653 64 L HA 0.694 5.034 4.340 -0.000 0.000 0.257 64 L C -1.988 174.409 176.870 -0.789 0.000 0.969 64 L CA -1.058 53.472 54.840 -0.517 0.000 0.869 64 L CB 2.210 44.198 42.059 -0.118 0.000 1.439 64 L HN 0.791 nan 8.230 nan 0.000 0.414 65 R N 1.978 122.266 120.500 -0.353 0.000 2.562 65 R HA 0.856 5.196 4.340 -0.000 0.000 0.298 65 R C -1.739 174.484 176.300 -0.128 0.000 0.961 65 R CA -0.731 55.238 56.100 -0.217 0.000 0.881 65 R CB 1.473 31.780 30.300 0.011 0.000 1.159 65 R HN 0.890 nan 8.270 nan 0.000 0.450 66 L N 5.530 126.693 121.223 -0.099 0.000 2.319 66 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 66 L C -1.026 175.789 176.870 -0.091 0.000 1.005 66 L CA -1.140 53.680 54.840 -0.033 0.000 0.828 66 L CB 1.516 43.666 42.059 0.153 0.000 1.227 66 L HN 0.433 nan 8.230 nan 0.000 0.415 67 L N 3.995 125.066 121.223 -0.253 0.000 2.289 67 L HA 0.271 4.610 4.340 -0.000 0.000 0.285 67 L C 0.405 176.943 176.870 -0.552 0.000 1.049 67 L CA -0.292 54.310 54.840 -0.396 0.000 0.804 67 L CB 1.075 42.706 42.059 -0.713 0.000 1.195 67 L HN 0.550 nan 8.230 nan 0.000 0.428 68 D N 4.883 125.010 120.400 -0.454 0.000 2.382 68 D HA 0.056 4.696 4.640 -0.000 0.000 0.240 68 D C -2.071 173.942 176.300 -0.479 0.000 1.146 68 D CA -1.216 52.340 54.000 -0.739 0.000 0.897 68 D CB 1.306 42.024 40.800 -0.137 0.000 1.197 68 D HN 0.348 nan 8.370 nan 0.000 0.432 69 P HA -0.141 nan 4.420 nan 0.000 0.221 69 P C 1.714 178.954 177.300 -0.100 0.000 1.150 69 P CA 0.900 63.831 63.100 -0.283 0.000 0.800 69 P CB -0.023 31.499 31.700 -0.298 0.000 0.787 70 V N -1.753 118.132 119.914 -0.049 0.000 2.759 70 V HA 0.008 4.128 4.120 -0.000 0.000 0.256 70 V C 2.110 178.200 176.094 -0.006 0.000 1.080 70 V CA 1.269 63.570 62.300 0.001 0.000 1.101 70 V CB -1.383 30.468 31.823 0.047 0.000 0.698 70 V HN -0.056 nan 8.190 nan 0.000 0.477 71 R N -0.964 119.551 120.500 0.025 0.000 2.362 71 R HA 0.264 4.604 4.340 -0.000 0.000 0.227 71 R C -0.148 175.958 176.300 -0.323 0.000 0.905 71 R CA 0.150 56.210 56.100 -0.066 0.000 1.067 71 R CB 0.200 30.511 30.300 0.018 0.000 1.078 71 R HN 0.684 nan 8.270 nan 0.000 0.516 72 H N -0.168 118.835 119.070 -0.111 0.000 2.511 72 H HA 0.167 4.723 4.556 -0.000 0.000 0.228 72 H C -1.046 174.199 175.328 -0.138 0.000 1.424 72 H CA -0.798 55.175 56.048 -0.125 0.000 1.321 72 H CB 0.308 29.987 29.762 -0.139 0.000 1.720 72 H HN -0.039 nan 8.280 nan 0.000 0.512 73 E N 0.895 121.049 120.200 -0.076 0.000 2.183 73 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 73 E C 0.970 177.528 176.600 -0.069 0.000 1.364 73 E CA 0.918 57.270 56.400 -0.080 0.000 0.700 73 E CB -1.422 28.215 29.700 -0.106 0.000 1.106 73 E HN 0.899 nan 8.360 nan 0.000 0.347 74 G N 0.955 109.719 108.800 -0.059 0.000 2.306 74 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.274 74 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.274 74 G C -0.127 174.731 174.900 -0.070 0.000 0.890 74 G CA 1.131 46.195 45.100 -0.059 0.000 1.298 74 G HN 0.385 nan 8.290 nan 0.000 0.445 75 Q N -1.263 118.476 119.800 -0.101 0.000 2.403 75 Q HA 0.396 4.735 4.340 -0.000 0.000 0.267 75 Q C -0.554 175.343 176.000 -0.171 0.000 0.991 75 Q CA -0.952 54.796 55.803 -0.093 0.000 0.906 75 Q CB 2.599 31.293 28.738 -0.074 0.000 1.422 75 Q HN 0.255 nan 8.270 nan 0.000 0.400 76 V N 2.560 122.376 119.914 -0.163 0.000 2.530 76 V HA 0.277 4.397 4.120 -0.000 0.000 0.282 76 V C -0.297 175.729 176.094 -0.114 0.000 1.048 76 V CA -0.275 61.861 62.300 -0.273 0.000 0.997 76 V CB 1.401 33.132 31.823 -0.153 0.000 0.987 76 V HN 0.500 nan 8.190 nan 0.000 0.477 77 V N 7.108 126.908 119.914 -0.189 0.000 2.313 77 V HA 0.421 4.541 4.120 -0.000 0.000 0.278 77 V C 0.077 176.113 176.094 -0.098 0.000 1.017 77 V CA -0.350 61.899 62.300 -0.085 0.000 0.823 77 V CB 1.311 33.033 31.823 -0.170 0.000 1.010 77 V HN 0.639 nan 8.190 nan 0.000 0.443 78 I N 4.133 124.675 120.570 -0.047 0.000 2.428 78 I HA 0.718 4.888 4.170 -0.000 0.000 0.289 78 I C 0.892 176.942 176.117 -0.112 0.000 1.019 78 I CA 0.448 61.700 61.300 -0.080 0.000 1.351 78 I CB 1.517 39.462 38.000 -0.091 0.000 1.412 78 I HN 0.757 nan 8.210 nan 0.000 0.513 79 G N 3.801 112.549 108.800 -0.087 0.000 2.600 79 G HA2 0.396 4.356 3.960 -0.000 0.000 0.293 79 G HA3 0.396 4.356 3.960 -0.000 0.000 0.293 79 G C -0.651 174.253 174.900 0.007 0.000 1.408 79 G CA -0.723 44.338 45.100 -0.066 0.000 0.782 79 G HN 0.416 nan 8.290 nan 0.000 0.482 80 R N -1.771 118.726 120.500 -0.005 0.000 3.627 80 R HA -0.147 4.193 4.340 -0.000 0.000 0.281 80 R C 0.484 177.036 176.300 0.419 0.000 1.140 80 R CA 0.661 56.831 56.100 0.117 0.000 0.761 80 R CB -2.783 27.703 30.300 0.311 0.000 1.181 80 R HN 0.649 nan 8.270 nan 0.000 0.472 81 V N 0.678 120.768 119.914 0.294 0.000 2.529 81 V HA 0.283 4.403 4.120 -0.000 0.000 0.292 81 V C 0.979 177.303 176.094 0.384 0.000 1.028 81 V CA 0.348 62.815 62.300 0.278 0.000 1.074 81 V CB 1.367 33.312 31.823 0.205 0.000 0.958 81 V HN 0.163 nan 8.190 nan 0.000 0.481 82 V N 4.591 124.672 119.914 0.279 0.000 3.167 82 V HA 0.803 4.923 4.120 -0.000 0.000 0.293 82 V C -0.766 175.365 176.094 0.063 0.000 1.379 82 V CA 0.039 62.414 62.300 0.124 0.000 1.019 82 V CB 3.015 34.852 31.823 0.025 0.000 1.115 82 V HN 1.061 nan 8.190 nan 0.000 0.442 83 S N 2.881 118.565 115.700 -0.027 0.000 2.540 83 S HA 0.662 5.132 4.470 -0.000 0.000 0.275 83 S C -0.419 174.129 174.600 -0.087 0.000 1.123 83 S CA -0.204 57.975 58.200 -0.035 0.000 0.907 83 S CB 1.587 64.787 63.200 0.001 0.000 1.081 83 S HN 1.492 nan 8.310 nan 0.000 0.476 84 S N 1.471 117.111 115.700 -0.100 0.000 2.558 84 S HA 0.101 4.571 4.470 -0.000 0.000 0.287 84 S C 1.519 176.066 174.600 -0.087 0.000 1.321 84 S CA 0.317 58.451 58.200 -0.111 0.000 1.048 84 S CB 0.510 63.640 63.200 -0.116 0.000 0.844 84 S HN 0.949 nan 8.310 nan 0.000 0.512 85 S N 3.887 119.533 115.700 -0.089 0.000 2.359 85 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 85 S C 2.045 176.613 174.600 -0.053 0.000 1.039 85 S CA 1.762 59.919 58.200 -0.072 0.000 1.042 85 S CB -0.753 62.405 63.200 -0.070 0.000 0.915 85 S HN 0.924 nan 8.310 nan 0.000 0.439 86 A N 0.497 123.287 122.820 -0.049 0.000 2.067 86 A HA 0.344 4.664 4.320 -0.000 0.000 0.219 86 A C 2.181 179.748 177.584 -0.027 0.000 1.158 86 A CA 1.536 53.552 52.037 -0.035 0.000 0.661 86 A CB -0.837 18.143 19.000 -0.033 0.000 0.801 86 A HN 0.750 nan 8.150 nan 0.000 0.452 87 A N -0.531 122.269 122.820 -0.033 0.000 2.218 87 A HA 0.210 4.530 4.320 -0.000 0.000 0.209 87 A C 1.225 178.808 177.584 -0.002 0.000 1.168 87 A CA -0.273 51.753 52.037 -0.019 0.000 0.804 87 A CB -0.104 18.876 19.000 -0.033 0.000 0.834 87 A HN 0.525 nan 8.150 nan 0.000 0.482 88 R N -1.601 118.891 120.500 -0.013 0.000 2.679 88 R HA 0.403 4.743 4.340 -0.000 0.000 0.269 88 R C 1.361 177.665 176.300 0.007 0.000 1.076 88 R CA 0.710 56.807 56.100 -0.005 0.000 1.160 88 R CB 0.133 30.417 30.300 -0.027 0.000 1.054 88 R HN 0.511 nan 8.270 nan 0.000 0.507 89 G N 0.337 109.148 108.800 0.017 0.000 2.225 89 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 89 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 89 G C 0.856 175.780 174.900 0.039 0.000 0.988 89 G CA 0.477 45.591 45.100 0.022 0.000 0.625 89 G HN 0.636 nan 8.290 nan 0.000 0.527 90 Q N -0.636 119.195 119.800 0.052 0.000 2.187 90 Q HA 0.358 4.698 4.340 -0.000 0.000 0.199 90 Q C 2.064 178.120 176.000 0.093 0.000 0.957 90 Q CA 1.283 57.125 55.803 0.065 0.000 0.857 90 Q CB 0.107 28.887 28.738 0.070 0.000 0.929 90 Q HN 1.528 nan 8.270 nan 0.000 0.453 91 G N -0.528 108.345 108.800 0.121 0.000 2.173 91 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.142 91 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.142 91 G C 0.546 175.588 174.900 0.235 0.000 1.019 91 G CA -0.197 45.007 45.100 0.173 0.000 0.699 91 G HN 0.206 nan 8.290 nan 0.000 0.495 92 L N 0.693 122.044 121.223 0.213 0.000 2.131 92 L HA 0.073 4.412 4.340 -0.000 0.000 0.210 92 L C 2.980 180.012 176.870 0.271 0.000 1.092 92 L CA 1.729 56.738 54.840 0.281 0.000 0.759 92 L CB -0.531 41.659 42.059 0.218 0.000 0.903 92 L HN 0.367 nan 8.230 nan 0.000 0.435 93 G N -0.811 108.118 108.800 0.215 0.000 2.459 93 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.217 93 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.217 93 G C 1.347 176.401 174.900 0.257 0.000 1.183 93 G CA 1.175 46.403 45.100 0.213 0.000 0.776 93 G HN 0.432 nan 8.290 nan 0.000 0.552 94 H N -0.025 119.183 119.070 0.230 0.000 2.352 94 H HA -0.063 4.492 4.556 -0.000 0.000 0.299 94 H C 2.604 178.000 175.328 0.114 0.000 1.097 94 H CA 2.112 58.289 56.048 0.216 0.000 1.311 94 H CB -0.094 29.796 29.762 0.212 0.000 1.377 94 H HN 0.318 nan 8.280 nan 0.000 0.504 95 Q N 0.141 119.983 119.800 0.069 0.000 2.224 95 Q HA 0.073 4.413 4.340 -0.000 0.000 0.203 95 Q C 0.654 176.475 176.000 -0.299 0.000 0.970 95 Q CA 0.505 56.241 55.803 -0.112 0.000 0.865 95 Q CB -0.066 28.700 28.738 0.047 0.000 0.922 95 Q HN 0.483 nan 8.270 nan 0.000 0.445 99 R N 0.729 121.088 120.500 -0.236 0.000 2.148 99 R HA 0.131 4.471 4.340 -0.000 0.000 0.223 99 R C 2.122 178.354 176.300 -0.113 0.000 1.088 99 R CA 1.172 57.131 56.100 -0.235 0.000 0.985 99 R CB 0.015 30.041 30.300 -0.457 0.000 0.880 99 R HN 0.160 nan 8.270 nan 0.000 0.451 100 A N 0.976 123.749 122.820 -0.078 0.000 1.872 100 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 100 A C 1.912 179.510 177.584 0.024 0.000 1.187 100 A CA 0.858 52.890 52.037 -0.009 0.000 0.614 100 A CB -0.291 18.706 19.000 -0.004 0.000 0.826 100 A HN 0.067 nan 8.150 nan 0.000 0.442 101 L N 0.270 121.509 121.223 0.027 0.000 2.042 101 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 101 L C 2.682 179.567 176.870 0.026 0.000 1.076 101 L CA 2.242 57.117 54.840 0.058 0.000 0.749 101 L CB -1.364 40.738 42.059 0.071 0.000 0.893 101 L HN 0.656 nan 8.230 nan 0.000 0.432 102 Q N -0.465 119.329 119.800 -0.010 0.000 2.050 102 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 102 Q C 2.116 178.098 176.000 -0.030 0.000 0.980 102 Q CA 2.108 57.895 55.803 -0.027 0.000 0.840 102 Q CB 0.058 28.764 28.738 -0.053 0.000 0.898 102 Q HN 0.457 nan 8.270 nan 0.000 0.424 103 A N 0.958 123.761 122.820 -0.027 0.000 1.908 103 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 103 A C 2.318 179.868 177.584 -0.057 0.000 1.181 103 A CA 1.937 53.946 52.037 -0.047 0.000 0.627 103 A CB -0.909 18.085 19.000 -0.010 0.000 0.818 103 A HN 0.579 nan 8.150 nan 0.000 0.445 104 A N -0.445 122.409 122.820 0.057 0.000 1.877 104 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 104 A C 2.016 179.668 177.584 0.114 0.000 1.186 104 A CA 1.838 53.993 52.037 0.197 0.000 0.620 104 A CB -0.589 18.540 19.000 0.216 0.000 0.822 104 A HN 0.661 nan 8.150 nan 0.000 0.443 105 E N 0.061 120.287 120.200 0.044 0.000 2.058 105 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 105 E C 2.173 178.750 176.600 -0.039 0.000 0.997 105 E CA 1.735 58.145 56.400 0.016 0.000 0.801 105 E CB -0.121 29.579 29.700 -0.000 0.000 0.746 105 E HN 0.739 nan 8.360 nan 0.000 0.450 106 R N -0.180 120.264 120.500 -0.093 0.000 2.193 106 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 106 R C 2.050 178.193 176.300 -0.262 0.000 1.055 106 R CA 0.958 56.974 56.100 -0.139 0.000 0.995 106 R CB -0.223 30.004 30.300 -0.122 0.000 0.893 106 R HN 0.204 nan 8.270 nan 0.000 0.459 107 L N -1.052 119.907 121.223 -0.440 0.000 2.249 107 L HA 0.177 4.517 4.340 -0.000 0.000 0.207 107 L C 0.649 176.885 176.870 -1.057 0.000 1.090 107 L CA 0.187 54.458 54.840 -0.948 0.000 0.802 107 L CB 0.160 41.191 42.059 -1.713 0.000 0.947 107 L HN 0.282 nan 8.230 nan 0.000 0.453 108 W N 0.605 121.879 121.300 -0.044 0.000 1.485 108 W HA 0.273 4.933 4.660 -0.000 0.000 0.305 108 W C -0.697 175.811 176.519 -0.019 0.000 0.879 108 W CA -1.506 55.826 57.345 -0.023 0.000 1.822 108 W CB 0.340 29.788 29.460 -0.019 0.000 1.990 108 W HN -0.176 nan 8.180 nan 0.000 0.441 109 L N 3.906 125.178 121.223 0.082 0.000 2.653 109 L HA -0.098 4.241 4.340 -0.000 0.000 0.288 109 L C 1.129 178.042 176.870 0.072 0.000 1.243 109 L CA 1.586 56.459 54.840 0.055 0.000 0.906 109 L CB 0.376 42.443 42.059 0.014 0.000 1.154 109 L HN 0.371 nan 8.230 nan 0.000 0.498 110 D N 1.719 122.152 120.400 0.055 0.000 3.046 110 D HA -0.186 4.454 4.640 -0.000 0.000 0.210 110 D C 0.059 176.389 176.300 0.050 0.000 1.124 110 D CA 1.452 55.477 54.000 0.040 0.000 0.986 110 D CB -1.295 39.523 40.800 0.029 0.000 1.118 110 D HN 0.732 nan 8.370 nan 0.000 0.416 111 T N 2.618 117.223 114.554 0.085 0.000 2.749 111 T HA 0.346 4.696 4.350 -0.000 0.000 0.295 111 T C -1.966 172.760 174.700 0.042 0.000 0.936 111 T CA -0.936 61.206 62.100 0.069 0.000 1.060 111 T CB 1.845 70.776 68.868 0.105 0.000 0.904 111 T HN 0.005 nan 8.240 nan 0.000 0.500 112 P HA 0.110 nan 4.420 nan 0.000 0.267 112 P C -0.827 176.490 177.300 0.028 0.000 1.200 112 P CA -0.230 62.874 63.100 0.007 0.000 0.772 112 P CB 0.542 32.247 31.700 0.010 0.000 0.855 113 V N 3.433 123.366 119.914 0.031 0.000 2.459 113 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 113 V C -0.302 175.950 176.094 0.262 0.000 1.029 113 V CA -0.517 61.853 62.300 0.116 0.000 0.874 113 V CB 1.060 32.963 31.823 0.134 0.000 0.985 113 V HN 0.522 nan 8.190 nan 0.000 0.438 114 Y N 6.097 126.465 120.300 0.113 0.000 2.485 114 Y HA 0.848 5.397 4.550 -0.000 0.000 0.345 114 Y C -0.814 175.119 175.900 0.055 0.000 0.998 114 Y CA -1.078 57.098 58.100 0.128 0.000 1.059 114 Y CB 1.933 40.417 38.460 0.041 0.000 1.234 114 Y HN 0.654 nan 8.280 nan 0.000 0.461 115 L N 1.644 122.556 121.223 -0.519 0.000 2.518 115 L HA 0.632 4.972 4.340 -0.000 0.000 0.257 115 L C -1.291 175.195 176.870 -0.640 0.000 0.980 115 L CA -0.914 53.642 54.840 -0.475 0.000 0.837 115 L CB 1.851 43.537 42.059 -0.622 0.000 1.410 115 L HN 0.447 nan 8.230 nan 0.000 0.410 116 S N 1.376 116.897 115.700 -0.298 0.000 2.466 116 S HA 0.839 5.309 4.470 -0.000 0.000 0.313 116 S C 0.078 174.594 174.600 -0.140 0.000 1.078 116 S CA 0.051 58.183 58.200 -0.114 0.000 1.115 116 S CB -0.301 62.969 63.200 0.117 0.000 1.006 116 S HN 1.159 nan 8.310 nan 0.000 0.487 117 A N 4.439 127.093 122.820 -0.277 0.000 2.340 117 A HA 0.435 4.755 4.320 -0.000 0.000 0.268 117 A C 0.274 177.672 177.584 -0.310 0.000 1.100 117 A CA -0.493 51.362 52.037 -0.303 0.000 0.803 117 A CB 0.295 19.127 19.000 -0.280 0.000 1.043 117 A HN 0.842 nan 8.150 nan 0.000 0.488 118 Q N 1.180 120.728 119.800 -0.420 0.000 2.286 118 Q HA 0.295 4.635 4.340 -0.000 0.000 0.267 118 Q C 1.446 177.137 176.000 -0.515 0.000 1.028 118 Q CA 0.207 55.565 55.803 -0.741 0.000 0.901 118 Q CB 1.054 29.415 28.738 -0.628 0.000 1.183 118 Q HN 0.914 nan 8.270 nan 0.000 0.392 119 A N 3.392 125.981 122.820 -0.385 0.000 1.893 119 A HA -0.324 3.995 4.320 -0.000 0.000 0.222 119 A C 1.510 179.004 177.584 -0.149 0.000 1.309 119 A CA 2.549 54.472 52.037 -0.191 0.000 0.681 119 A CB -1.362 17.575 19.000 -0.106 0.000 0.842 119 A HN 1.045 nan 8.150 nan 0.000 0.468 120 H N -0.866 118.155 119.070 -0.083 0.000 2.559 120 H HA 0.197 4.753 4.556 -0.000 0.000 0.290 120 H C 0.033 175.340 175.328 -0.035 0.000 1.073 120 H CA 0.960 56.976 56.048 -0.053 0.000 1.205 120 H CB -0.757 28.966 29.762 -0.065 0.000 1.338 120 H HN 0.537 nan 8.280 nan 0.000 0.619 121 L N -3.257 117.820 121.223 -0.242 0.000 2.625 121 L HA 0.303 4.642 4.340 -0.000 0.000 0.295 121 L C 0.560 177.452 176.870 0.037 0.000 1.368 121 L CA -0.511 54.262 54.840 -0.112 0.000 0.685 121 L CB -0.090 41.818 42.059 -0.251 0.000 1.012 121 L HN 0.042 nan 8.230 nan 0.000 0.523 122 Q N 1.174 121.009 119.800 0.058 0.000 2.016 122 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 122 Q C 2.302 178.394 176.000 0.154 0.000 0.978 122 Q CA 1.995 57.872 55.803 0.123 0.000 0.833 122 Q CB 0.022 28.806 28.738 0.076 0.000 0.895 122 Q HN 0.761 nan 8.270 nan 0.000 0.427 123 A N 1.139 124.022 122.820 0.106 0.000 1.894 123 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 123 A C 1.967 179.622 177.584 0.119 0.000 1.237 123 A CA 2.091 54.186 52.037 0.097 0.000 0.660 123 A CB -1.382 17.663 19.000 0.076 0.000 0.835 123 A HN 0.552 nan 8.150 nan 0.000 0.461 124 Y N -0.757 119.533 120.300 -0.018 0.000 2.014 124 Y HA -0.351 4.199 4.550 -0.000 0.000 0.272 124 Y C 2.280 178.221 175.900 0.067 0.000 1.164 124 Y CA 2.495 60.559 58.100 -0.060 0.000 1.114 124 Y CB -0.804 37.486 38.460 -0.283 0.000 0.961 124 Y HN 0.404 nan 8.280 nan 0.000 0.489 125 Y N 0.054 120.459 120.300 0.175 0.000 2.421 125 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 125 Y C 2.652 178.714 175.900 0.270 0.000 1.136 125 Y CA 0.886 59.048 58.100 0.103 0.000 1.255 125 Y CB -1.144 37.250 38.460 -0.110 0.000 0.991 125 Y HN 0.261 nan 8.280 nan 0.000 0.552 126 G N 0.279 109.263 108.800 0.307 0.000 2.476 126 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 126 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 126 G C 1.705 176.696 174.900 0.151 0.000 1.164 126 G CA 0.636 45.872 45.100 0.226 0.000 0.768 126 G HN 0.141 nan 8.290 nan 0.000 0.560 127 R N -0.145 120.370 120.500 0.026 0.000 2.369 127 R HA 0.057 4.396 4.340 -0.000 0.000 0.200 127 R C 0.408 176.513 176.300 -0.325 0.000 1.046 127 R CA 0.069 56.068 56.100 -0.169 0.000 1.057 127 R CB -0.624 29.503 30.300 -0.288 0.000 0.888 127 R HN 0.613 nan 8.270 nan 0.000 0.474 128 Y N -1.660 118.687 120.300 0.078 0.000 2.612 128 Y HA 0.262 4.812 4.550 -0.000 0.000 0.250 128 Y C 1.541 177.479 175.900 0.063 0.000 1.175 128 Y CA 0.259 58.424 58.100 0.109 0.000 1.205 128 Y CB 0.961 39.556 38.460 0.226 0.000 1.201 128 Y HN 0.220 nan 8.280 nan 0.000 0.532 129 G N -0.400 108.471 108.800 0.119 0.000 2.194 129 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.236 129 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.236 129 G C 0.050 174.886 174.900 -0.107 0.000 0.987 129 G CA -0.552 44.522 45.100 -0.043 0.000 0.635 129 G HN 0.168 nan 8.290 nan 0.000 0.520 130 F N 0.619 120.615 119.950 0.076 0.000 2.459 130 F HA 0.547 5.074 4.527 0.000 0.000 0.346 130 F C 0.851 176.671 175.800 0.034 0.000 1.128 130 F CA -0.158 57.867 58.000 0.042 0.000 1.268 130 F CB 1.435 40.456 39.000 0.036 0.000 1.161 130 F HN 0.018 nan 8.300 nan 0.000 0.583 131 V N 1.787 121.799 119.914 0.163 0.000 2.841 131 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 131 V C -0.344 175.809 176.094 0.098 0.000 1.090 131 V CA -1.485 60.879 62.300 0.107 0.000 0.930 131 V CB 1.744 33.601 31.823 0.057 0.000 1.014 131 V HN 0.910 nan 8.190 nan 0.000 0.425 132 A N 2.624 125.494 122.820 0.083 0.000 2.491 132 A HA 0.485 4.805 4.320 -0.000 0.000 0.261 132 A C 0.725 178.357 177.584 0.081 0.000 1.101 132 A CA 0.455 52.537 52.037 0.074 0.000 0.772 132 A CB 0.371 19.412 19.000 0.068 0.000 1.043 132 A HN 1.671 nan 8.150 nan 0.000 0.501 133 V N 0.688 120.663 119.914 0.102 0.000 3.556 133 V HA 0.243 4.363 4.120 -0.000 0.000 0.287 133 V C 0.686 176.849 176.094 0.114 0.000 1.422 133 V CA 0.922 63.289 62.300 0.111 0.000 1.038 133 V CB -1.082 30.831 31.823 0.150 0.000 0.850 133 V HN 0.998 nan 8.190 nan 0.000 0.437 134 T N -2.545 112.086 114.554 0.129 0.000 2.858 134 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 134 T C -0.526 174.252 174.700 0.130 0.000 1.052 134 T CA -0.528 61.649 62.100 0.129 0.000 1.009 134 T CB 2.694 71.666 68.868 0.174 0.000 1.241 134 T HN 0.310 nan 8.240 nan 0.000 0.542 135 E N -0.235 120.046 120.200 0.136 0.000 2.254 135 E HA 0.568 4.918 4.350 -0.000 0.000 0.261 135 E C -0.565 176.156 176.600 0.201 0.000 1.051 135 E CA -0.983 55.494 56.400 0.129 0.000 0.902 135 E CB 1.560 31.318 29.700 0.097 0.000 1.168 135 E HN 0.484 nan 8.360 nan 0.000 0.423 136 V N 2.452 122.451 119.914 0.143 0.000 2.655 136 V HA 0.050 4.170 4.120 -0.000 0.000 0.300 136 V C -0.500 175.715 176.094 0.202 0.000 1.044 136 V CA 0.620 62.992 62.300 0.120 0.000 1.095 136 V CB -0.505 31.348 31.823 0.049 0.000 0.952 136 V HN 0.547 nan 8.190 nan 0.000 0.485 137 Y N 3.133 123.468 120.300 0.059 0.000 2.597 137 Y HA 0.776 5.326 4.550 -0.000 0.000 0.340 137 Y C -1.349 174.589 175.900 0.064 0.000 1.097 137 Y CA -1.834 56.296 58.100 0.051 0.000 1.037 137 Y CB 1.254 39.738 38.460 0.040 0.000 1.305 137 Y HN 0.334 nan 8.280 nan 0.000 0.463 138 L N 2.730 124.045 121.223 0.154 0.000 2.276 138 L HA 0.430 4.770 4.340 -0.000 0.000 0.286 138 L C -0.429 176.495 176.870 0.091 0.000 1.061 138 L CA -0.246 54.632 54.840 0.063 0.000 0.807 138 L CB 1.056 43.154 42.059 0.065 0.000 1.177 138 L HN 0.842 nan 8.230 nan 0.000 0.429 139 E N 3.550 123.731 120.200 -0.032 0.000 2.182 139 E HA 0.217 4.567 4.350 -0.000 0.000 0.258 139 E C -0.962 175.574 176.600 -0.106 0.000 0.879 139 E CA -0.398 55.946 56.400 -0.094 0.000 0.754 139 E CB 0.679 30.150 29.700 -0.382 0.000 1.162 139 E HN 0.574 nan 8.360 nan 0.000 0.419 140 D N 4.244 124.612 120.400 -0.053 0.000 2.699 140 D HA -0.206 4.434 4.640 -0.000 0.000 0.239 140 D C -0.451 175.834 176.300 -0.024 0.000 1.136 140 D CA 1.322 55.295 54.000 -0.044 0.000 0.668 140 D CB -0.877 39.847 40.800 -0.127 0.000 1.060 140 D HN 0.833 nan 8.370 nan 0.000 0.429 141 D N -1.465 118.935 120.400 0.001 0.000 3.059 141 D HA -0.211 4.429 4.640 -0.000 0.000 0.220 141 D C -0.016 176.294 176.300 0.017 0.000 1.169 141 D CA 1.037 55.044 54.000 0.012 0.000 0.902 141 D CB -0.682 40.125 40.800 0.012 0.000 1.116 141 D HN 0.586 nan 8.370 nan 0.000 0.417 142 I N 0.656 121.242 120.570 0.027 0.000 2.406 142 I HA 0.312 4.481 4.170 -0.000 0.000 0.290 142 I C -2.122 174.063 176.117 0.113 0.000 0.999 142 I CA -2.198 59.143 61.300 0.069 0.000 1.124 142 I CB 1.982 40.048 38.000 0.111 0.000 1.289 142 I HN -0.277 nan 8.210 nan 0.000 0.441 143 P HA 0.102 nan 4.420 nan 0.000 0.267 143 P C -1.119 176.093 177.300 -0.146 0.000 1.205 143 P CA 0.415 63.492 63.100 -0.037 0.000 0.765 143 P CB 0.494 32.175 31.700 -0.031 0.000 0.828 144 H N 1.390 120.195 119.070 -0.442 0.000 2.946 144 H HA 0.713 5.269 4.556 -0.000 0.000 0.365 144 H C -0.625 174.358 175.328 -0.574 0.000 1.197 144 H CA -0.704 55.012 56.048 -0.553 0.000 1.131 144 H CB 2.079 31.379 29.762 -0.769 0.000 1.849 144 H HN 0.316 nan 8.280 nan 0.000 0.555 145 I N 0.995 121.459 120.570 -0.178 0.000 2.610 145 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 145 I C 0.059 176.225 176.117 0.081 0.000 1.163 145 I CA -0.420 60.897 61.300 0.029 0.000 1.044 145 I CB 1.412 39.419 38.000 0.012 0.000 1.251 145 I HN 0.754 nan 8.210 nan 0.000 0.424 149 R N 1.351 121.675 120.500 -0.294 0.000 2.733 149 R HA 0.869 5.209 4.340 -0.000 0.000 0.272 149 R C -0.899 175.251 176.300 -0.251 0.000 1.029 149 R CA -0.298 55.570 56.100 -0.387 0.000 0.888 149 R CB 0.654 30.463 30.300 -0.818 0.000 1.251 149 R HN 1.609 nan 8.270 nan 0.000 0.464 150 A N 0.000 122.711 122.820 -0.181 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 150 A CB 0.000 18.940 19.000 -0.101 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486