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 3fzb_1_B DATA FIRST_RESID 3 DATA SEQUENCE HMKHTELRAA VLDALEKHXT GATFFDGRPA VFDEADFPAV AVYLTGAEYT DATA SEQUENCE GEELDXDTWQ AELHIEVFLP AQVPDSELDA WMESRIYPVM SDIPALSDLI DATA SEQUENCE TSMVASGYDY RRDDDAGLWS SADLTYVITY EM 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.298 175.328 -0.050 0.000 0.993 3 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 3 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 4 M N 1.671 121.235 119.600 -0.060 0.000 2.243 4 M HA 0.146 4.625 4.480 -0.003 0.000 0.341 4 M C 1.600 177.842 176.300 -0.096 0.000 1.130 4 M CA 0.105 55.348 55.300 -0.096 0.000 1.162 4 M CB 0.994 33.530 32.600 -0.107 0.000 1.497 4 M HN 0.938 nan 8.290 nan 0.000 0.456 5 K N 2.676 122.992 120.400 -0.141 0.000 2.152 5 K HA -0.170 4.148 4.320 -0.003 0.000 0.206 5 K C 1.390 177.952 176.600 -0.064 0.000 1.048 5 K CA 2.111 58.332 56.287 -0.110 0.000 0.933 5 K CB -0.203 32.234 32.500 -0.104 0.000 0.721 5 K HN 0.800 nan 8.250 nan 0.000 0.447 6 H N -1.479 117.508 119.070 -0.138 0.000 2.363 6 H HA -0.044 4.509 4.556 -0.005 0.000 0.301 6 H C 1.594 176.859 175.328 -0.105 0.000 1.074 6 H CA 1.349 57.310 56.048 -0.144 0.000 1.354 6 H CB 0.183 29.887 29.762 -0.097 0.000 1.397 6 H HN 0.217 nan 8.280 nan 0.000 0.516 7 T N 0.727 115.309 114.554 0.047 0.000 2.720 7 T HA -0.163 4.185 4.350 -0.003 0.000 0.268 7 T C 1.707 176.394 174.700 -0.021 0.000 1.037 7 T CA 1.487 63.590 62.100 0.006 0.000 1.144 7 T CB -0.169 68.694 68.868 -0.010 0.000 0.864 7 T HN 0.479 nan 8.240 nan 0.000 0.444 8 E N 0.583 120.763 120.200 -0.034 0.000 2.106 8 E HA -0.024 4.324 4.350 -0.003 0.000 0.192 8 E C 2.261 178.823 176.600 -0.063 0.000 0.984 8 E CA 0.638 57.010 56.400 -0.047 0.000 0.806 8 E CB -0.262 29.408 29.700 -0.050 0.000 0.750 8 E HN 0.406 nan 8.360 nan 0.000 0.458 9 L N 0.656 121.831 121.223 -0.080 0.000 1.955 9 L HA -0.252 4.086 4.340 -0.003 0.000 0.213 9 L C 2.640 179.454 176.870 -0.092 0.000 1.072 9 L CA 1.609 56.379 54.840 -0.115 0.000 0.755 9 L CB -0.392 41.557 42.059 -0.184 0.000 0.888 9 L HN 0.073 nan 8.230 nan 0.000 0.432 10 R N -0.278 120.181 120.500 -0.069 0.000 2.105 10 R HA -0.155 4.183 4.340 -0.003 0.000 0.239 10 R C 2.333 178.600 176.300 -0.055 0.000 1.135 10 R CA 1.307 57.378 56.100 -0.049 0.000 0.967 10 R CB -0.593 29.700 30.300 -0.012 0.000 0.861 10 R HN 0.403 nan 8.270 nan 0.000 0.442 11 A N 1.284 124.072 122.820 -0.053 0.000 1.978 11 A HA -0.121 4.197 4.320 -0.003 0.000 0.220 11 A C 2.357 179.896 177.584 -0.076 0.000 1.170 11 A CA 1.660 53.660 52.037 -0.062 0.000 0.636 11 A CB -0.582 18.388 19.000 -0.050 0.000 0.810 11 A HN 0.412 nan 8.150 nan 0.000 0.448 12 A N -0.640 122.134 122.820 -0.075 0.000 1.898 12 A HA 0.057 4.375 4.320 -0.003 0.000 0.216 12 A C 2.233 179.762 177.584 -0.092 0.000 1.181 12 A CA 1.744 53.734 52.037 -0.079 0.000 0.620 12 A CB -0.774 18.178 19.000 -0.079 0.000 0.819 12 A HN 0.346 nan 8.150 nan 0.000 0.442 13 V N 0.047 119.903 119.914 -0.097 0.000 2.239 13 V HA -0.213 3.905 4.120 -0.003 0.000 0.242 13 V C 2.531 178.550 176.094 -0.125 0.000 1.038 13 V CA 1.749 63.987 62.300 -0.103 0.000 1.002 13 V CB -0.961 30.808 31.823 -0.090 0.000 0.641 13 V HN 0.562 nan 8.190 nan 0.000 0.449 14 L N 0.137 121.281 121.223 -0.132 0.000 2.010 14 L HA -0.313 4.025 4.340 -0.003 0.000 0.219 14 L C 2.468 179.159 176.870 -0.298 0.000 1.077 14 L CA 2.068 56.770 54.840 -0.231 0.000 0.773 14 L CB -0.875 41.084 42.059 -0.166 0.000 0.892 14 L HN 0.402 nan 8.230 nan 0.000 0.436 15 D N -0.080 120.208 120.400 -0.187 0.000 2.087 15 D HA -0.186 4.452 4.640 -0.003 0.000 0.192 15 D C 2.201 178.417 176.300 -0.139 0.000 0.993 15 D CA 1.631 55.537 54.000 -0.156 0.000 0.828 15 D CB -0.290 40.451 40.800 -0.098 0.000 0.968 15 D HN 0.351 nan 8.370 nan 0.000 0.448 16 A N 0.687 123.441 122.820 -0.110 0.000 2.093 16 A HA -0.184 4.134 4.320 -0.003 0.000 0.222 16 A C 2.352 179.891 177.584 -0.074 0.000 1.162 16 A CA 1.076 53.067 52.037 -0.078 0.000 0.655 16 A CB -0.718 18.233 19.000 -0.082 0.000 0.805 16 A HN 0.253 nan 8.150 nan 0.000 0.461 17 L N -1.818 119.312 121.223 -0.155 0.000 2.162 17 L HA -0.101 4.238 4.340 -0.003 0.000 0.205 17 L C 2.509 179.311 176.870 -0.113 0.000 1.086 17 L CA 1.380 56.131 54.840 -0.148 0.000 0.778 17 L CB -0.438 41.414 42.059 -0.346 0.000 0.928 17 L HN 0.429 nan 8.230 nan 0.000 0.446 18 E N 0.489 120.531 120.200 -0.263 0.000 2.051 18 E HA -0.149 4.199 4.350 -0.003 0.000 0.189 18 E C 2.490 179.107 176.600 0.030 0.000 0.979 18 E CA 1.338 57.682 56.400 -0.094 0.000 0.803 18 E CB -0.106 29.500 29.700 -0.156 0.000 0.761 18 E HN 0.335 nan 8.360 nan 0.000 0.451 19 K N 1.122 121.526 120.400 0.007 0.000 2.089 19 K HA -0.200 4.118 4.320 -0.003 0.000 0.210 19 K C 1.261 177.911 176.600 0.084 0.000 1.048 19 K CA 2.114 58.422 56.287 0.034 0.000 0.926 19 K CB -1.241 31.273 32.500 0.024 0.000 0.714 19 K HN 0.249 nan 8.250 nan 0.000 0.448 23 G N 2.623 111.484 108.800 0.101 0.000 2.428 23 G HA2 0.601 4.559 3.960 -0.003 0.000 0.290 23 G HA3 0.601 4.559 3.960 -0.003 0.000 0.290 23 G C 0.351 175.322 174.900 0.118 0.000 0.996 23 G CA 0.263 45.420 45.100 0.095 0.000 1.406 23 G HN 1.562 nan 8.290 nan 0.000 0.445 24 A N 2.286 125.107 122.820 0.002 0.000 2.515 24 A HA 0.793 5.112 4.320 -0.003 0.000 0.292 24 A C -0.303 177.019 177.584 -0.436 0.000 1.065 24 A CA -0.740 51.204 52.037 -0.156 0.000 0.641 24 A CB 0.793 19.730 19.000 -0.105 0.000 1.306 24 A HN 0.600 nan 8.150 nan 0.000 0.441 25 T N 1.445 115.732 114.554 -0.444 0.000 2.749 25 T HA 0.636 4.984 4.350 -0.003 0.000 0.287 25 T C -0.811 173.575 174.700 -0.523 0.000 0.970 25 T CA 0.252 62.097 62.100 -0.425 0.000 0.980 25 T CB -0.137 68.541 68.868 -0.317 0.000 0.924 25 T HN 0.337 nan 8.240 nan 0.000 0.456 26 F N 2.044 121.891 119.950 -0.173 0.000 2.440 26 F HA 0.741 5.266 4.527 -0.004 0.000 0.328 26 F C -0.198 175.441 175.800 -0.268 0.000 1.070 26 F CA -1.306 56.649 58.000 -0.074 0.000 1.011 26 F CB 1.044 40.047 39.000 0.005 0.000 1.226 26 F HN 0.413 nan 8.300 nan 0.000 0.491 27 F N -0.125 119.920 119.950 0.157 0.000 2.565 27 F HA 0.264 4.788 4.527 -0.005 0.000 0.313 27 F C -0.425 175.406 175.800 0.051 0.000 1.091 27 F CA -1.250 56.771 58.000 0.036 0.000 0.915 27 F CB 1.596 40.551 39.000 -0.075 0.000 1.208 27 F HN 0.315 nan 8.300 nan 0.000 0.453 28 D N 1.835 122.349 120.400 0.190 0.000 2.522 28 D HA 0.514 5.153 4.640 -0.003 0.000 0.218 28 D C 0.053 176.407 176.300 0.089 0.000 1.149 28 D CA 0.615 54.685 54.000 0.116 0.000 0.981 28 D CB -0.064 40.769 40.800 0.056 0.000 1.041 28 D HN 0.895 nan 8.370 nan 0.000 0.518 29 G N 0.810 109.676 108.800 0.111 0.000 2.465 29 G HA2 0.354 4.312 3.960 -0.003 0.000 0.681 29 G HA3 0.354 4.312 3.960 -0.003 0.000 0.681 29 G C -0.227 174.558 174.900 -0.192 0.000 1.340 29 G CA -0.630 44.475 45.100 0.008 0.000 0.884 29 G HN 0.541 nan 8.290 nan 0.000 0.650 30 R N 1.966 122.107 120.500 -0.597 0.000 2.473 30 R HA 0.592 4.930 4.340 -0.003 0.000 0.315 30 R C -0.973 174.959 176.300 -0.612 0.000 0.972 30 R CA 0.246 55.839 56.100 -0.845 0.000 1.047 30 R CB -0.757 28.759 30.300 -1.307 0.000 0.932 30 R HN 0.857 nan 8.270 nan 0.000 0.411 31 P HA 0.436 nan 4.420 nan 0.000 0.276 31 P C -0.063 176.700 177.300 -0.895 0.000 1.252 31 P CA 0.224 62.756 63.100 -0.948 0.000 0.802 31 P CB 1.896 32.569 31.700 -1.712 0.000 1.035 32 A N 1.037 123.407 122.820 -0.749 0.000 2.192 32 A HA 0.369 4.687 4.320 -0.003 0.000 0.208 32 A C 0.754 177.988 177.584 -0.584 0.000 1.220 32 A CA 0.683 52.405 52.037 -0.525 0.000 0.900 32 A CB -0.038 18.783 19.000 -0.299 0.000 0.937 32 A HN 0.481 nan 8.150 nan 0.000 0.487 33 V N -3.864 115.555 119.914 -0.826 0.000 3.087 33 V HA 0.880 4.998 4.120 -0.003 0.000 0.306 33 V C -1.148 174.382 176.094 -0.941 0.000 1.187 33 V CA -1.282 60.628 62.300 -0.650 0.000 0.999 33 V CB 1.359 33.031 31.823 -0.252 0.000 1.049 33 V HN 0.168 nan 8.190 nan 0.000 0.431 34 F N -0.376 119.488 119.950 -0.144 0.000 2.640 34 F HA 0.772 5.300 4.527 0.001 0.000 0.324 34 F C -0.170 175.663 175.800 0.055 0.000 1.077 34 F CA -0.777 57.139 58.000 -0.140 0.000 0.965 34 F CB 1.503 40.228 39.000 -0.458 0.000 1.351 34 F HN 0.493 nan 8.300 nan 0.000 0.487 35 D N -0.026 120.545 120.400 0.285 0.000 2.228 35 D HA 0.370 5.008 4.640 -0.003 0.000 0.247 35 D C 1.083 177.592 176.300 0.348 0.000 0.995 35 D CA 0.126 54.273 54.000 0.245 0.000 0.903 35 D CB 1.611 42.496 40.800 0.142 0.000 1.205 35 D HN 0.762 nan 8.370 nan 0.000 0.459 36 E N 1.180 121.562 120.200 0.304 0.000 2.136 36 E HA -0.273 4.075 4.350 -0.003 0.000 0.208 36 E C 1.757 178.560 176.600 0.337 0.000 1.035 36 E CA 2.303 58.886 56.400 0.305 0.000 0.838 36 E CB -0.788 29.003 29.700 0.150 0.000 0.748 36 E HN 0.554 nan 8.360 nan 0.000 0.459 37 A N 0.576 123.516 122.820 0.200 0.000 2.248 37 A HA -0.058 4.260 4.320 -0.003 0.000 0.210 37 A C 1.715 179.351 177.584 0.085 0.000 1.174 37 A CA 1.471 53.585 52.037 0.129 0.000 0.750 37 A CB -0.151 18.892 19.000 0.072 0.000 0.780 37 A HN 0.471 nan 8.150 nan 0.000 0.478 38 D N -0.915 119.529 120.400 0.072 0.000 2.305 38 D HA 0.079 4.717 4.640 -0.003 0.000 0.206 38 D C -0.229 175.913 176.300 -0.264 0.000 0.974 38 D CA 0.368 54.308 54.000 -0.101 0.000 0.871 38 D CB -0.044 40.753 40.800 -0.005 0.000 0.947 38 D HN 0.443 nan 8.370 nan 0.000 0.516 39 F N 1.502 121.423 119.950 -0.049 0.000 2.412 39 F HA 0.306 4.831 4.527 -0.003 0.000 0.348 39 F C -1.690 174.080 175.800 -0.050 0.000 1.102 39 F CA -2.254 55.683 58.000 -0.104 0.000 1.196 39 F CB -0.062 38.876 39.000 -0.103 0.000 1.144 39 F HN -0.301 nan 8.300 nan 0.000 0.541 40 P HA 0.367 nan 4.420 nan 0.000 0.271 40 P C -1.164 175.999 177.300 -0.227 0.000 1.216 40 P CA -0.293 62.760 63.100 -0.080 0.000 0.776 40 P CB 0.929 32.600 31.700 -0.048 0.000 0.881 41 A N 2.208 124.834 122.820 -0.324 0.000 2.365 41 A HA 0.663 4.981 4.320 -0.003 0.000 0.318 41 A C -1.145 176.359 177.584 -0.132 0.000 1.091 41 A CA -0.592 51.310 52.037 -0.225 0.000 0.763 41 A CB 1.260 20.038 19.000 -0.370 0.000 1.248 41 A HN 0.346 nan 8.150 nan 0.000 0.442 42 V N 1.742 121.651 119.914 -0.008 0.000 2.447 42 V HA 0.616 4.734 4.120 -0.003 0.000 0.292 42 V C 0.182 176.500 176.094 0.374 0.000 1.021 42 V CA -0.263 62.127 62.300 0.150 0.000 0.850 42 V CB 1.353 33.279 31.823 0.172 0.000 1.005 42 V HN 1.275 nan 8.190 nan 0.000 0.426 43 A N 4.578 127.623 122.820 0.375 0.000 2.292 43 A HA 0.926 5.244 4.320 -0.003 0.000 0.319 43 A C -0.238 177.575 177.584 0.383 0.000 1.206 43 A CA -0.300 51.969 52.037 0.388 0.000 0.835 43 A CB 1.281 20.462 19.000 0.302 0.000 1.164 43 A HN 1.463 nan 8.150 nan 0.000 0.505 44 V N 2.637 122.745 119.914 0.324 0.000 2.384 44 V HA 0.783 4.901 4.120 -0.003 0.000 0.287 44 V C -0.650 175.594 176.094 0.250 0.000 1.020 44 V CA -0.650 61.767 62.300 0.194 0.000 0.850 44 V CB 0.407 32.296 31.823 0.110 0.000 0.987 44 V HN 1.281 nan 8.190 nan 0.000 0.436 45 Y N 2.745 123.079 120.300 0.057 0.000 2.764 45 Y HA 0.861 5.410 4.550 -0.001 0.000 0.331 45 Y C -1.605 174.308 175.900 0.022 0.000 1.280 45 Y CA -1.815 56.286 58.100 0.001 0.000 1.065 45 Y CB 1.405 39.833 38.460 -0.054 0.000 1.319 45 Y HN 0.495 nan 8.280 nan 0.000 0.453 46 L N 1.765 123.070 121.223 0.136 0.000 2.341 46 L HA 0.886 5.225 4.340 -0.003 0.000 0.267 46 L C -0.650 176.308 176.870 0.147 0.000 1.009 46 L CA -0.796 54.075 54.840 0.052 0.000 0.819 46 L CB 2.609 44.585 42.059 -0.139 0.000 1.323 46 L HN 0.963 nan 8.230 nan 0.000 0.425 47 T N -2.629 112.030 114.554 0.174 0.000 2.916 47 T HA 0.574 4.922 4.350 -0.003 0.000 0.305 47 T C 0.427 175.233 174.700 0.176 0.000 1.119 47 T CA -0.155 62.052 62.100 0.178 0.000 1.008 47 T CB 1.779 70.780 68.868 0.221 0.000 1.129 47 T HN 1.039 nan 8.240 nan 0.000 0.480 48 G N 0.834 109.729 108.800 0.160 0.000 2.249 48 G HA2 0.104 4.062 3.960 -0.003 0.000 0.273 48 G HA3 0.104 4.062 3.960 -0.003 0.000 0.273 48 G C 0.453 175.479 174.900 0.211 0.000 1.036 48 G CA 0.081 45.279 45.100 0.162 0.000 0.824 48 G HN 1.680 nan 8.290 nan 0.000 0.504 49 A N -0.353 122.628 122.820 0.269 0.000 2.520 49 A HA 0.579 4.897 4.320 -0.003 0.000 0.245 49 A C 0.560 178.443 177.584 0.498 0.000 1.072 49 A CA 1.141 53.449 52.037 0.451 0.000 0.761 49 A CB 0.413 19.709 19.000 0.493 0.000 1.004 49 A HN 0.998 nan 8.150 nan 0.000 0.499 50 E N 1.620 122.090 120.200 0.449 0.000 2.372 50 E HA 0.344 4.692 4.350 -0.003 0.000 0.279 50 E C -1.955 174.354 176.600 -0.486 0.000 0.946 50 E CA -0.723 55.694 56.400 0.027 0.000 0.769 50 E CB 1.246 30.952 29.700 0.010 0.000 1.230 50 E HN 0.627 nan 8.360 nan 0.000 0.442 51 Y N 2.997 122.609 120.300 -1.146 0.000 2.436 51 Y HA 0.246 4.794 4.550 -0.003 0.000 0.343 51 Y C 0.382 175.914 175.900 -0.612 0.000 1.008 51 Y CA 0.478 57.756 58.100 -1.371 0.000 1.241 51 Y CB 1.246 38.974 38.460 -1.219 0.000 1.153 51 Y HN 0.532 nan 8.280 nan 0.000 0.521 52 T N 3.538 117.609 114.554 -0.804 0.000 3.051 52 T HA 0.091 4.439 4.350 -0.003 0.000 0.255 52 T C 1.067 175.321 174.700 -0.744 0.000 1.085 52 T CA 0.698 62.439 62.100 -0.598 0.000 1.109 52 T CB -0.107 68.575 68.868 -0.311 0.000 0.921 52 T HN 0.849 nan 8.240 nan 0.000 0.488 53 G N 2.060 110.174 108.800 -1.144 0.000 2.789 53 G HA2 0.180 4.138 3.960 -0.003 0.000 0.281 53 G HA3 0.180 4.138 3.960 -0.003 0.000 0.281 53 G C -0.092 174.477 174.900 -0.551 0.000 0.708 53 G CA -0.135 44.522 45.100 -0.738 0.000 2.067 53 G HN 0.406 nan 8.290 nan 0.000 0.554 54 E N 1.023 121.011 120.200 -0.353 0.000 4.044 54 E HA 0.358 4.706 4.350 -0.003 0.000 0.216 54 E C 0.763 177.298 176.600 -0.108 0.000 1.104 54 E CA 0.124 56.420 56.400 -0.173 0.000 1.383 54 E CB 0.744 30.349 29.700 -0.157 0.000 1.195 54 E HN 0.615 nan 8.360 nan 0.000 0.442 55 E N 0.883 121.029 120.200 -0.089 0.000 2.835 55 E HA 0.104 4.452 4.350 -0.003 0.000 0.183 55 E C 0.353 176.933 176.600 -0.034 0.000 0.934 55 E CA -0.362 56.005 56.400 -0.057 0.000 1.324 55 E CB 0.119 29.780 29.700 -0.065 0.000 1.038 55 E HN 0.189 nan 8.360 nan 0.000 0.481 56 L N -0.245 120.963 121.223 -0.025 0.000 3.664 56 L HA -0.077 4.261 4.340 -0.003 0.000 0.560 56 L C -0.071 176.815 176.870 0.027 0.000 1.285 56 L CA 1.401 56.251 54.840 0.017 0.000 0.864 56 L CB -1.967 40.105 42.059 0.021 0.000 1.512 56 L HN 0.689 nan 8.230 nan 0.000 0.853 60 T N 0.901 115.614 114.554 0.264 0.000 2.794 60 T HA 0.691 5.039 4.350 -0.003 0.000 0.280 60 T C -1.087 173.670 174.700 0.094 0.000 0.987 60 T CA -0.130 62.060 62.100 0.150 0.000 0.993 60 T CB 0.475 69.350 68.868 0.011 0.000 0.939 60 T HN 0.488 nan 8.240 nan 0.000 0.449 61 W N 2.201 123.349 121.300 -0.254 0.000 2.894 61 W HA 0.679 5.335 4.660 -0.006 0.000 0.345 61 W C -0.072 176.194 176.519 -0.422 0.000 1.152 61 W CA -0.656 56.468 57.345 -0.368 0.000 1.089 61 W CB 1.540 30.619 29.460 -0.636 0.000 1.454 61 W HN 0.629 nan 8.180 nan 0.000 0.589 62 Q N 0.980 120.814 119.800 0.056 0.000 2.377 62 Q HA 0.741 5.079 4.340 -0.003 0.000 0.279 62 Q C -1.500 174.691 176.000 0.318 0.000 1.049 62 Q CA -0.653 55.245 55.803 0.157 0.000 0.825 62 Q CB 2.442 31.228 28.738 0.080 0.000 1.401 62 Q HN 0.625 nan 8.270 nan 0.000 0.404 63 A N 2.134 125.165 122.820 0.351 0.000 2.586 63 A HA 0.537 4.856 4.320 -0.003 0.000 0.290 63 A C -1.766 175.926 177.584 0.180 0.000 1.086 63 A CA -0.716 51.495 52.037 0.289 0.000 0.665 63 A CB 1.768 20.982 19.000 0.356 0.000 1.279 63 A HN 0.649 nan 8.150 nan 0.000 0.423 64 E N 0.896 121.179 120.200 0.138 0.000 2.081 64 E HA 0.353 4.701 4.350 -0.003 0.000 0.276 64 E C -1.291 175.338 176.600 0.048 0.000 0.950 64 E CA -0.581 55.856 56.400 0.062 0.000 0.776 64 E CB 1.698 31.444 29.700 0.078 0.000 1.094 64 E HN 0.490 nan 8.360 nan 0.000 0.402 65 L N 4.946 126.160 121.223 -0.015 0.000 2.290 65 L HA 0.180 4.518 4.340 -0.003 0.000 0.284 65 L C -0.518 176.259 176.870 -0.155 0.000 1.078 65 L CA -0.114 54.702 54.840 -0.041 0.000 0.815 65 L CB 0.309 42.360 42.059 -0.014 0.000 1.162 65 L HN 0.401 nan 8.230 nan 0.000 0.435 66 H N 6.031 124.895 119.070 -0.343 0.000 2.459 66 H HA 0.461 5.016 4.556 -0.001 0.000 0.332 66 H C -0.957 174.160 175.328 -0.353 0.000 1.094 66 H CA -0.545 55.190 56.048 -0.522 0.000 1.224 66 H CB 2.083 31.025 29.762 -1.368 0.000 1.449 66 H HN 0.479 nan 8.280 nan 0.000 0.484 67 I N 2.804 123.315 120.570 -0.099 0.000 2.563 67 I HA 0.061 4.229 4.170 -0.003 0.000 0.276 67 I C 0.047 176.147 176.117 -0.028 0.000 1.074 67 I CA -0.061 61.234 61.300 -0.008 0.000 1.124 67 I CB 1.363 39.372 38.000 0.016 0.000 1.225 67 I HN 0.506 nan 8.210 nan 0.000 0.482 68 E N 4.620 124.863 120.200 0.072 0.000 2.156 68 E HA 0.547 4.895 4.350 -0.003 0.000 0.279 68 E C -1.220 175.388 176.600 0.014 0.000 0.965 68 E CA -0.622 55.779 56.400 0.002 0.000 0.789 68 E CB 2.148 31.922 29.700 0.122 0.000 1.098 68 E HN 0.314 nan 8.360 nan 0.000 0.397 69 V N 6.174 125.975 119.914 -0.188 0.000 2.394 69 V HA 0.459 4.577 4.120 -0.003 0.000 0.282 69 V C -1.355 174.530 176.094 -0.349 0.000 1.031 69 V CA -0.371 61.784 62.300 -0.241 0.000 0.881 69 V CB 0.422 32.014 31.823 -0.384 0.000 0.982 69 V HN 0.535 nan 8.190 nan 0.000 0.451 70 F N 6.441 126.166 119.950 -0.375 0.000 2.443 70 F HA 0.671 5.196 4.527 -0.002 0.000 0.335 70 F C 0.137 175.814 175.800 -0.206 0.000 1.104 70 F CA -0.729 57.090 58.000 -0.300 0.000 1.013 70 F CB 1.659 40.281 39.000 -0.629 0.000 1.136 70 F HN 0.278 nan 8.300 nan 0.000 0.470 71 L N 4.415 125.741 121.223 0.170 0.000 2.354 71 L HA 0.509 4.847 4.340 -0.003 0.000 0.269 71 L C -2.374 174.606 176.870 0.183 0.000 1.005 71 L CA -2.303 52.630 54.840 0.154 0.000 0.819 71 L CB 2.552 44.629 42.059 0.029 0.000 1.311 71 L HN 0.334 nan 8.230 nan 0.000 0.423 72 P HA 0.097 nan 4.420 nan 0.000 0.265 72 P C 0.142 177.265 177.300 -0.295 0.000 1.222 72 P CA 0.626 63.326 63.100 -0.667 0.000 0.767 72 P CB 1.139 32.455 31.700 -0.641 0.000 0.801 73 A N 2.988 125.661 122.820 -0.245 0.000 5.581 73 A HA -0.171 4.147 4.320 -0.003 0.000 0.286 73 A C 0.677 178.211 177.584 -0.083 0.000 2.048 73 A CA 1.419 53.376 52.037 -0.133 0.000 0.715 73 A CB -2.537 16.381 19.000 -0.137 0.000 1.192 73 A HN 0.788 nan 8.150 nan 0.000 0.364 74 Q N -1.174 118.579 119.800 -0.079 0.000 2.406 74 Q HA 0.716 5.054 4.340 -0.003 0.000 0.242 74 Q C 0.040 176.019 176.000 -0.035 0.000 1.036 74 Q CA 0.830 56.597 55.803 -0.061 0.000 0.904 74 Q CB -0.166 28.534 28.738 -0.063 0.000 1.244 74 Q HN 2.548 nan 8.270 nan 0.000 0.478 75 V N 1.987 121.892 119.914 -0.015 0.000 2.960 75 V HA 0.924 5.042 4.120 -0.003 0.000 0.315 75 V C -2.485 173.615 176.094 0.010 0.000 1.087 75 V CA -2.779 59.525 62.300 0.007 0.000 0.982 75 V CB 2.040 33.881 31.823 0.030 0.000 1.039 75 V HN 0.690 nan 8.190 nan 0.000 0.437 76 P HA 0.290 nan 4.420 nan 0.000 0.272 76 P C -0.349 176.963 177.300 0.019 0.000 1.230 76 P CA -0.060 63.041 63.100 0.002 0.000 0.788 76 P CB 0.632 32.337 31.700 0.008 0.000 0.949 77 D N -0.614 119.768 120.400 -0.030 0.000 2.264 77 D HA -0.083 4.555 4.640 -0.003 0.000 0.208 77 D C 1.471 177.820 176.300 0.082 0.000 0.966 77 D CA 1.233 55.216 54.000 -0.028 0.000 0.864 77 D CB -0.202 40.384 40.800 -0.356 0.000 0.933 77 D HN 0.184 nan 8.370 nan 0.000 0.499 78 S N -0.158 115.571 115.700 0.049 0.000 2.489 78 S HA -0.075 4.393 4.470 -0.003 0.000 0.228 78 S C 1.703 176.381 174.600 0.131 0.000 0.995 78 S CA 0.277 58.530 58.200 0.088 0.000 0.934 78 S CB 0.172 63.400 63.200 0.047 0.000 0.771 78 S HN 0.320 nan 8.310 nan 0.000 0.522 79 E N 1.003 121.279 120.200 0.127 0.000 2.158 79 E HA 0.012 4.360 4.350 -0.003 0.000 0.191 79 E C 1.750 178.484 176.600 0.224 0.000 0.982 79 E CA 0.461 56.955 56.400 0.156 0.000 0.823 79 E CB 0.003 29.779 29.700 0.126 0.000 0.766 79 E HN 0.434 nan 8.360 nan 0.000 0.468 80 L N 0.895 122.249 121.223 0.219 0.000 2.072 80 L HA -0.168 4.170 4.340 -0.003 0.000 0.205 80 L C 2.018 179.078 176.870 0.315 0.000 1.079 80 L CA 0.963 55.950 54.840 0.245 0.000 0.752 80 L CB -0.185 42.020 42.059 0.243 0.000 0.906 80 L HN 0.032 nan 8.230 nan 0.000 0.436 81 D N 0.166 120.768 120.400 0.337 0.000 2.117 81 D HA -0.150 4.488 4.640 -0.003 0.000 0.197 81 D C 2.224 178.704 176.300 0.300 0.000 0.987 81 D CA 1.420 55.631 54.000 0.352 0.000 0.829 81 D CB -0.082 40.889 40.800 0.284 0.000 0.961 81 D HN 0.292 nan 8.370 nan 0.000 0.460 82 A N -0.001 122.970 122.820 0.251 0.000 1.865 82 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 82 A C 2.235 179.958 177.584 0.232 0.000 1.191 82 A CA 1.456 53.616 52.037 0.205 0.000 0.623 82 A CB -1.358 17.740 19.000 0.163 0.000 0.826 82 A HN 0.393 nan 8.150 nan 0.000 0.444 83 W N -0.556 120.807 121.300 0.106 0.000 2.338 83 W HA -0.226 4.433 4.660 -0.002 0.000 0.304 83 W C 2.263 178.829 176.519 0.078 0.000 1.212 83 W CA 2.309 59.707 57.345 0.088 0.000 1.264 83 W CB -0.130 29.375 29.460 0.076 0.000 1.142 83 W HN 0.391 nan 8.180 nan 0.000 0.512 84 M N 1.241 121.100 119.600 0.433 0.000 2.086 84 M HA -0.105 4.373 4.480 -0.003 0.000 0.261 84 M C 2.132 178.523 176.300 0.152 0.000 1.067 84 M CA 2.679 58.111 55.300 0.220 0.000 1.116 84 M CB -1.190 31.466 32.600 0.093 0.000 1.348 84 M HN 0.096 nan 8.290 nan 0.000 0.407 85 E N -0.941 119.440 120.200 0.303 0.000 2.482 85 E HA 0.023 4.372 4.350 -0.003 0.000 0.196 85 E C 1.781 178.532 176.600 0.251 0.000 1.047 85 E CA 1.081 57.760 56.400 0.464 0.000 0.869 85 E CB -1.046 28.899 29.700 0.409 0.000 0.836 85 E HN 0.805 nan 8.360 nan 0.000 0.520 86 S N -1.764 114.012 115.700 0.126 0.000 2.520 86 S HA 0.230 4.698 4.470 -0.003 0.000 0.219 86 S C 1.689 176.256 174.600 -0.055 0.000 1.028 86 S CA 0.104 58.317 58.200 0.021 0.000 0.921 86 S CB 0.315 63.485 63.200 -0.049 0.000 0.844 86 S HN 0.436 nan 8.310 nan 0.000 0.495 87 R N -0.449 119.987 120.500 -0.107 0.000 2.544 87 R HA 0.460 4.798 4.340 -0.003 0.000 0.303 87 R C 0.512 176.829 176.300 0.028 0.000 0.939 87 R CA 0.021 56.032 56.100 -0.149 0.000 1.102 87 R CB 0.492 30.328 30.300 -0.772 0.000 1.440 87 R HN 0.305 nan 8.270 nan 0.000 0.532 88 I N -0.967 119.655 120.570 0.086 0.000 3.534 88 I HA 0.031 4.199 4.170 -0.003 0.000 0.251 88 I C 1.639 177.797 176.117 0.070 0.000 1.136 88 I CA 0.419 61.768 61.300 0.082 0.000 1.475 88 I CB -1.222 36.836 38.000 0.097 0.000 1.526 88 I HN -0.073 nan 8.210 nan 0.000 0.454 89 Y N 2.070 122.425 120.300 0.090 0.000 2.073 89 Y HA -0.233 4.315 4.550 -0.002 0.000 0.270 89 Y C -0.186 175.733 175.900 0.032 0.000 1.226 89 Y CA 2.615 60.767 58.100 0.087 0.000 1.117 89 Y CB -2.444 36.076 38.460 0.101 0.000 0.939 89 Y HN 0.212 nan 8.280 nan 0.000 0.504 90 P HA -0.165 nan 4.420 nan 0.000 0.214 90 P C 1.911 179.185 177.300 -0.042 0.000 1.163 90 P CA 2.095 65.227 63.100 0.053 0.000 0.883 90 P CB -0.075 31.649 31.700 0.041 0.000 0.788 91 V N -0.982 118.824 119.914 -0.181 0.000 2.688 91 V HA -0.194 3.924 4.120 -0.003 0.000 0.256 91 V C 1.890 177.926 176.094 -0.097 0.000 1.084 91 V CA 1.370 63.538 62.300 -0.221 0.000 1.103 91 V CB -1.105 30.533 31.823 -0.308 0.000 0.688 91 V HN 0.172 nan 8.190 nan 0.000 0.480 92 M N -0.594 118.987 119.600 -0.032 0.000 2.639 92 M HA 0.131 4.609 4.480 -0.003 0.000 0.220 92 M C 1.469 177.749 176.300 -0.032 0.000 1.155 92 M CA 0.568 55.840 55.300 -0.046 0.000 1.003 92 M CB -0.365 32.258 32.600 0.039 0.000 1.725 92 M HN 0.314 nan 8.290 nan 0.000 0.489 93 S N -0.296 115.395 115.700 -0.015 0.000 2.524 93 S HA 0.118 4.587 4.470 -0.003 0.000 0.222 93 S C 0.701 175.289 174.600 -0.020 0.000 1.040 93 S CA 0.458 58.656 58.200 -0.003 0.000 0.915 93 S CB 0.434 63.645 63.200 0.018 0.000 0.831 93 S HN 0.638 nan 8.310 nan 0.000 0.492 94 D N 1.061 121.442 120.400 -0.031 0.000 2.358 94 D HA 0.681 5.319 4.640 -0.003 0.000 0.253 94 D C -0.763 175.511 176.300 -0.043 0.000 1.288 94 D CA -0.436 53.547 54.000 -0.029 0.000 0.950 94 D CB 0.281 41.074 40.800 -0.012 0.000 1.197 94 D HN 0.246 nan 8.370 nan 0.000 0.550 95 I N 1.771 122.308 120.570 -0.054 0.000 2.854 95 I HA 0.210 4.378 4.170 -0.003 0.000 0.280 95 I C -2.103 173.981 176.117 -0.056 0.000 1.482 95 I CA -1.584 59.678 61.300 -0.063 0.000 0.884 95 I CB 2.097 40.042 38.000 -0.092 0.000 1.600 95 I HN 0.160 nan 8.210 nan 0.000 0.585 96 P HA -0.253 nan 4.420 nan 0.000 0.216 96 P C 1.768 179.047 177.300 -0.035 0.000 1.154 96 P CA 1.675 64.756 63.100 -0.032 0.000 0.865 96 P CB 0.359 32.046 31.700 -0.023 0.000 0.789 97 A N -0.478 122.318 122.820 -0.040 0.000 1.869 97 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 97 A C 2.178 179.733 177.584 -0.048 0.000 1.203 97 A CA 2.037 54.049 52.037 -0.042 0.000 0.638 97 A CB -1.752 17.220 19.000 -0.047 0.000 0.831 97 A HN 0.180 nan 8.150 nan 0.000 0.450 98 L N 0.296 121.481 121.223 -0.063 0.000 2.013 98 L HA -0.186 4.152 4.340 -0.003 0.000 0.212 98 L C 2.592 179.428 176.870 -0.056 0.000 1.073 98 L CA 2.709 57.504 54.840 -0.075 0.000 0.753 98 L CB -0.971 41.026 42.059 -0.104 0.000 0.890 98 L HN 0.373 nan 8.230 nan 0.000 0.432 99 S N -0.156 115.515 115.700 -0.048 0.000 2.369 99 S HA -0.252 4.216 4.470 -0.003 0.000 0.225 99 S C 1.597 176.190 174.600 -0.012 0.000 1.043 99 S CA 1.651 59.834 58.200 -0.028 0.000 1.074 99 S CB -0.717 62.469 63.200 -0.023 0.000 0.962 99 S HN 0.579 nan 8.310 nan 0.000 0.433 100 D N 1.063 121.455 120.400 -0.014 0.000 2.265 100 D HA -0.061 4.577 4.640 -0.003 0.000 0.208 100 D C 1.640 177.941 176.300 0.002 0.000 0.977 100 D CA 0.787 54.784 54.000 -0.004 0.000 0.871 100 D CB -0.216 40.578 40.800 -0.009 0.000 0.925 100 D HN 0.366 nan 8.370 nan 0.000 0.485 101 L N -0.004 121.214 121.223 -0.008 0.000 2.416 101 L HA 0.095 4.433 4.340 -0.003 0.000 0.216 101 L C 0.819 177.709 176.870 0.035 0.000 1.098 101 L CA 0.074 54.912 54.840 -0.003 0.000 0.840 101 L CB -0.026 42.008 42.059 -0.042 0.000 0.981 101 L HN -0.006 nan 8.230 nan 0.000 0.462 102 I N -4.756 115.836 120.570 0.038 0.000 2.863 102 I HA 0.362 4.530 4.170 -0.003 0.000 0.311 102 I C 1.088 177.263 176.117 0.097 0.000 1.026 102 I CA -0.412 60.946 61.300 0.097 0.000 1.077 102 I CB 0.946 38.987 38.000 0.068 0.000 1.262 102 I HN -0.025 nan 8.210 nan 0.000 0.461 103 T N -1.517 113.115 114.554 0.131 0.000 3.040 103 T HA 0.419 4.767 4.350 -0.003 0.000 0.250 103 T C 0.425 175.172 174.700 0.078 0.000 1.058 103 T CA 0.531 62.687 62.100 0.095 0.000 0.988 103 T CB -0.697 68.230 68.868 0.098 0.000 0.993 103 T HN 1.153 nan 8.240 nan 0.000 0.519 104 S N 0.041 115.794 115.700 0.089 0.000 2.580 104 S HA 0.601 5.069 4.470 -0.003 0.000 0.281 104 S C -1.312 173.336 174.600 0.081 0.000 1.129 104 S CA -1.082 57.162 58.200 0.073 0.000 0.862 104 S CB 1.536 64.777 63.200 0.069 0.000 1.090 104 S HN 0.418 nan 8.310 nan 0.000 0.451 105 M N 3.103 122.744 119.600 0.069 0.000 2.378 105 M HA 0.822 5.301 4.480 -0.003 0.000 0.289 105 M C -2.124 174.245 176.300 0.116 0.000 1.136 105 M CA -0.620 54.730 55.300 0.083 0.000 0.917 105 M CB 1.999 34.614 32.600 0.024 0.000 1.669 105 M HN 1.116 nan 8.290 nan 0.000 0.461 106 V N 3.339 123.355 119.914 0.171 0.000 3.000 106 V HA 0.842 4.960 4.120 -0.003 0.000 0.300 106 V C -0.879 175.323 176.094 0.180 0.000 1.251 106 V CA -0.321 62.077 62.300 0.163 0.000 0.972 106 V CB 2.144 34.020 31.823 0.089 0.000 1.065 106 V HN 1.115 nan 8.190 nan 0.000 0.431 107 A N 3.875 126.761 122.820 0.111 0.000 2.565 107 A HA 0.520 4.838 4.320 -0.003 0.000 0.237 107 A C 1.014 178.529 177.584 -0.116 0.000 1.053 107 A CA 1.220 53.181 52.037 -0.127 0.000 0.755 107 A CB 0.549 19.500 19.000 -0.082 0.000 0.980 107 A HN 1.475 nan 8.150 nan 0.000 0.506 108 S N 1.466 117.033 115.700 -0.222 0.000 3.026 108 S HA 0.637 5.105 4.470 -0.003 0.000 0.169 108 S C 0.902 175.430 174.600 -0.120 0.000 0.680 108 S CA 0.700 58.820 58.200 -0.132 0.000 0.826 108 S CB -0.152 62.964 63.200 -0.141 0.000 0.779 108 S HN 1.422 nan 8.310 nan 0.000 0.664 109 G N -0.883 107.826 108.800 -0.152 0.000 3.251 109 G HA2 0.623 4.581 3.960 -0.003 0.000 0.248 109 G HA3 0.623 4.581 3.960 -0.003 0.000 0.248 109 G C -2.023 172.838 174.900 -0.064 0.000 1.320 109 G CA -0.526 44.528 45.100 -0.077 0.000 0.982 109 G HN 0.542 nan 8.290 nan 0.000 0.575 110 Y N 0.862 121.069 120.300 -0.155 0.000 2.301 110 Y HA 0.310 4.859 4.550 -0.002 0.000 0.334 110 Y C -1.246 174.499 175.900 -0.257 0.000 1.158 110 Y CA -0.920 57.053 58.100 -0.213 0.000 1.266 110 Y CB 1.127 39.497 38.460 -0.149 0.000 1.153 110 Y HN 0.445 nan 8.280 nan 0.000 0.453 111 D N 3.697 123.981 120.400 -0.194 0.000 2.326 111 D HA 0.307 4.945 4.640 -0.003 0.000 0.248 111 D C -1.311 174.794 176.300 -0.325 0.000 1.001 111 D CA -0.343 53.580 54.000 -0.128 0.000 0.961 111 D CB 2.023 42.811 40.800 -0.020 0.000 1.183 111 D HN 0.422 nan 8.370 nan 0.000 0.502 112 Y N 0.108 120.468 120.300 0.099 0.000 2.338 112 Y HA 0.419 4.967 4.550 -0.003 0.000 0.333 112 Y C 0.421 176.361 175.900 0.065 0.000 0.968 112 Y CA -0.732 57.416 58.100 0.079 0.000 1.123 112 Y CB 1.756 40.268 38.460 0.087 0.000 1.165 112 Y HN -0.056 nan 8.280 nan 0.000 0.452 113 R N 2.102 122.719 120.500 0.196 0.000 2.854 113 R HA 0.792 5.130 4.340 -0.003 0.000 0.271 113 R C -1.056 175.330 176.300 0.143 0.000 0.994 113 R CA -1.283 54.929 56.100 0.186 0.000 0.945 113 R CB 3.047 33.500 30.300 0.255 0.000 1.194 113 R HN 0.634 nan 8.270 nan 0.000 0.476 114 R N -0.044 120.412 120.500 -0.073 0.000 2.764 114 R HA 0.128 4.466 4.340 -0.003 0.000 0.270 114 R C -1.469 174.289 176.300 -0.904 0.000 1.014 114 R CA -0.750 55.042 56.100 -0.514 0.000 0.904 114 R CB 1.581 31.712 30.300 -0.282 0.000 1.236 114 R HN 0.562 nan 8.270 nan 0.000 0.466 115 D N 1.072 120.564 120.400 -1.513 0.000 2.498 115 D HA 0.019 4.657 4.640 -0.003 0.000 0.229 115 D C -0.326 175.724 176.300 -0.417 0.000 1.188 115 D CA 0.186 53.565 54.000 -1.034 0.000 1.028 115 D CB 0.361 40.391 40.800 -1.283 0.000 1.087 115 D HN 0.345 nan 8.370 nan 0.000 0.510 116 D N 2.501 122.764 120.400 -0.229 0.000 2.332 116 D HA -0.054 4.584 4.640 -0.003 0.000 0.244 116 D C 0.331 176.591 176.300 -0.067 0.000 1.136 116 D CA 0.278 54.205 54.000 -0.122 0.000 0.884 116 D CB 0.658 41.419 40.800 -0.066 0.000 0.906 116 D HN 0.505 nan 8.370 nan 0.000 0.520 117 D N -0.135 120.229 120.400 -0.060 0.000 2.725 117 D HA 0.109 4.747 4.640 -0.003 0.000 0.269 117 D C 1.124 177.414 176.300 -0.016 0.000 1.018 117 D CA 0.363 54.356 54.000 -0.011 0.000 0.956 117 D CB 0.588 41.411 40.800 0.038 0.000 1.141 117 D HN 0.074 nan 8.370 nan 0.000 0.478 118 A N -0.144 122.662 122.820 -0.024 0.000 2.594 118 A HA 0.499 4.817 4.320 -0.003 0.000 0.292 118 A C 1.189 178.742 177.584 -0.052 0.000 1.026 118 A CA 0.488 52.517 52.037 -0.012 0.000 0.983 118 A CB 0.134 19.160 19.000 0.043 0.000 1.233 118 A HN 0.131 nan 8.150 nan 0.000 0.519 119 G N 0.184 108.906 108.800 -0.131 0.000 2.439 119 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.305 119 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.305 119 G C 0.744 175.551 174.900 -0.156 0.000 0.966 119 G CA 1.087 46.081 45.100 -0.177 0.000 0.890 119 G HN 0.620 nan 8.290 nan 0.000 0.513 120 L N -1.664 119.487 121.223 -0.121 0.000 2.492 120 L HA 0.280 4.618 4.340 -0.003 0.000 0.223 120 L C 1.412 178.351 176.870 0.115 0.000 1.132 120 L CA 0.369 55.235 54.840 0.043 0.000 0.850 120 L CB -0.245 41.984 42.059 0.284 0.000 0.966 120 L HN 0.680 nan 8.230 nan 0.000 0.454 121 W N -2.457 118.896 121.300 0.089 0.000 3.153 121 W HA 0.671 5.329 4.660 -0.004 0.000 0.316 121 W C -0.979 175.594 176.519 0.090 0.000 1.255 121 W CA -1.037 56.375 57.345 0.112 0.000 1.192 121 W CB 0.802 30.470 29.460 0.347 0.000 1.400 121 W HN -0.283 nan 8.180 nan 0.000 0.568 122 S N 1.177 117.067 115.700 0.318 0.000 2.536 122 S HA 0.834 5.302 4.470 -0.003 0.000 0.298 122 S C -0.428 174.359 174.600 0.311 0.000 1.083 122 S CA -0.333 57.973 58.200 0.176 0.000 0.995 122 S CB 1.798 65.036 63.200 0.064 0.000 1.058 122 S HN 1.051 nan 8.310 nan 0.000 0.488 123 S N -0.169 115.659 115.700 0.214 0.000 2.588 123 S HA 0.928 5.396 4.470 -0.003 0.000 0.275 123 S C -0.762 173.799 174.600 -0.064 0.000 1.130 123 S CA -0.307 57.836 58.200 -0.094 0.000 0.855 123 S CB 1.287 64.150 63.200 -0.561 0.000 1.116 123 S HN 2.032 nan 8.310 nan 0.000 0.472 124 A N 0.905 123.597 122.820 -0.213 0.000 2.355 124 A HA 0.760 5.078 4.320 -0.003 0.000 0.317 124 A C -1.433 175.897 177.584 -0.424 0.000 1.094 124 A CA -0.503 51.351 52.037 -0.305 0.000 0.764 124 A CB 1.400 20.275 19.000 -0.208 0.000 1.230 124 A HN 0.781 nan 8.150 nan 0.000 0.448 125 D N 2.010 122.106 120.400 -0.507 0.000 2.471 125 D HA 0.436 5.074 4.640 -0.003 0.000 0.245 125 D C -1.513 174.441 176.300 -0.578 0.000 1.116 125 D CA -0.143 53.624 54.000 -0.388 0.000 0.853 125 D CB 1.440 42.152 40.800 -0.146 0.000 1.123 125 D HN 0.340 nan 8.370 nan 0.000 0.540 126 L N 4.353 125.261 121.223 -0.525 0.000 2.255 126 L HA 0.479 4.817 4.340 -0.003 0.000 0.289 126 L C -0.271 176.378 176.870 -0.369 0.000 1.046 126 L CA -0.059 54.468 54.840 -0.522 0.000 0.816 126 L CB 0.939 42.733 42.059 -0.442 0.000 1.197 126 L HN 0.383 nan 8.230 nan 0.000 0.427 127 T N 1.176 115.462 114.554 -0.447 0.000 2.863 127 T HA 0.645 4.993 4.350 -0.003 0.000 0.285 127 T C -0.676 173.778 174.700 -0.409 0.000 1.009 127 T CA -0.560 61.283 62.100 -0.428 0.000 0.989 127 T CB 1.150 69.650 68.868 -0.614 0.000 1.004 127 T HN 0.305 nan 8.240 nan 0.000 0.455 128 Y N 0.479 120.672 120.300 -0.179 0.000 2.524 128 Y HA 0.616 5.164 4.550 -0.004 0.000 0.344 128 Y C -0.155 175.706 175.900 -0.066 0.000 1.012 128 Y CA -1.352 56.696 58.100 -0.086 0.000 1.068 128 Y CB 2.013 40.440 38.460 -0.055 0.000 1.249 128 Y HN 0.546 nan 8.280 nan 0.000 0.468 129 V N 4.845 124.833 119.914 0.123 0.000 2.370 129 V HA 0.440 4.558 4.120 -0.003 0.000 0.279 129 V C -0.032 176.141 176.094 0.132 0.000 1.029 129 V CA -0.605 61.754 62.300 0.097 0.000 0.870 129 V CB 0.475 32.337 31.823 0.066 0.000 0.984 129 V HN 0.625 nan 8.190 nan 0.000 0.451 130 I N 2.468 123.132 120.570 0.156 0.000 2.910 130 I HA 0.990 5.158 4.170 -0.003 0.000 0.310 130 I C -0.131 176.155 176.117 0.282 0.000 1.043 130 I CA -0.532 60.883 61.300 0.191 0.000 1.053 130 I CB 2.773 40.868 38.000 0.159 0.000 1.242 130 I HN 0.606 nan 8.210 nan 0.000 0.452 131 T N 0.895 115.629 114.554 0.301 0.000 2.916 131 T HA 0.744 5.092 4.350 -0.003 0.000 0.298 131 T C -0.894 174.037 174.700 0.385 0.000 1.031 131 T CA -0.576 61.689 62.100 0.275 0.000 0.993 131 T CB 1.389 70.334 68.868 0.128 0.000 1.045 131 T HN 0.946 nan 8.240 nan 0.000 0.454 132 Y N -0.524 119.873 120.300 0.161 0.000 2.905 132 Y HA 0.820 5.368 4.550 -0.005 0.000 0.322 132 Y C -1.343 174.666 175.900 0.182 0.000 1.455 132 Y CA -1.499 56.681 58.100 0.134 0.000 1.083 132 Y CB 1.001 39.522 38.460 0.101 0.000 1.473 132 Y HN 0.625 nan 8.280 nan 0.000 0.449 133 E N 1.628 121.970 120.200 0.236 0.000 2.248 133 E HA 0.385 4.733 4.350 -0.003 0.000 0.267 133 E C -0.767 175.903 176.600 0.117 0.000 0.877 133 E CA -1.199 55.289 56.400 0.147 0.000 0.759 133 E CB 2.014 31.790 29.700 0.128 0.000 1.182 133 E HN 0.390 nan 8.360 nan 0.000 0.418 134 M N 0.000 119.577 119.600 -0.038 0.000 2.572 134 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 134 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 134 M CB 0.000 32.366 32.600 -0.390 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411