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_A DATA FIRST_RESID 3 DATA SEQUENCE HMKHTELRAA VLDALEKHDT GATFFDGRPA VFDEADFPAV AVYLTGAEYT DATA SEQUENCE GEELXSDTWQ AELHIEVFLX 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 0.000 175.305 175.328 -0.038 0.000 0.993 3 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 3 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 4 M N 0.485 120.055 119.600 -0.051 0.000 2.679 4 M HA 0.621 6.555 4.480 2.424 0.000 0.287 4 M C 1.233 177.485 176.300 -0.080 0.000 1.202 4 M CA 0.011 55.263 55.300 -0.079 0.000 0.911 4 M CB 1.588 34.116 32.600 -0.119 0.000 1.556 4 M HN 0.236 nan 8.290 nan 0.000 0.511 5 K N -0.092 120.240 120.400 -0.113 0.000 2.032 5 K HA -0.151 5.624 4.320 2.424 0.000 0.209 5 K C 1.758 178.322 176.600 -0.061 0.000 1.048 5 K CA 2.350 58.582 56.287 -0.091 0.000 0.927 5 K CB -0.439 32.020 32.500 -0.070 0.000 0.712 5 K HN 0.817 nan 8.250 nan 0.000 0.441 6 H N -1.261 117.711 119.070 -0.163 0.000 2.422 6 H HA -0.093 5.918 4.556 2.425 0.000 0.298 6 H C 1.682 176.942 175.328 -0.113 0.000 1.098 6 H CA 1.320 57.267 56.048 -0.169 0.000 1.315 6 H CB 0.169 29.858 29.762 -0.122 0.000 1.382 6 H HN 0.286 nan 8.280 nan 0.000 0.523 7 T N 0.356 114.933 114.554 0.038 0.000 2.777 7 T HA -0.111 5.693 4.350 2.424 0.000 0.266 7 T C 1.738 176.427 174.700 -0.019 0.000 1.040 7 T CA 1.077 63.180 62.100 0.006 0.000 1.141 7 T CB -0.043 68.821 68.868 -0.006 0.000 0.868 7 T HN 0.466 nan 8.240 nan 0.000 0.444 8 E N 0.800 120.980 120.200 -0.033 0.000 2.072 8 E HA -0.021 5.783 4.350 2.424 0.000 0.191 8 E C 2.275 178.840 176.600 -0.058 0.000 0.985 8 E CA 0.686 57.060 56.400 -0.043 0.000 0.801 8 E CB -0.276 29.398 29.700 -0.043 0.000 0.750 8 E HN 0.402 nan 8.360 nan 0.000 0.452 9 L N 0.679 121.853 121.223 -0.082 0.000 1.956 9 L HA -0.255 5.540 4.340 2.424 0.000 0.216 9 L C 2.718 179.535 176.870 -0.088 0.000 1.073 9 L CA 1.531 56.302 54.840 -0.115 0.000 0.762 9 L CB -0.485 41.455 42.059 -0.199 0.000 0.889 9 L HN 0.081 nan 8.230 nan 0.000 0.433 10 R N -0.313 120.148 120.500 -0.065 0.000 2.096 10 R HA -0.202 5.593 4.340 2.424 0.000 0.240 10 R C 2.378 178.656 176.300 -0.036 0.000 1.139 10 R CA 1.508 57.588 56.100 -0.034 0.000 0.952 10 R CB -0.611 29.691 30.300 0.005 0.000 0.854 10 R HN 0.428 nan 8.270 nan 0.000 0.436 11 A N 1.267 124.064 122.820 -0.039 0.000 1.908 11 A HA -0.164 5.610 4.320 2.424 0.000 0.218 11 A C 2.410 179.954 177.584 -0.067 0.000 1.181 11 A CA 1.800 53.807 52.037 -0.050 0.000 0.627 11 A CB -0.750 18.225 19.000 -0.042 0.000 0.818 11 A HN 0.430 nan 8.150 nan 0.000 0.445 12 A N -0.623 122.157 122.820 -0.066 0.000 1.917 12 A HA -0.065 5.709 4.320 2.424 0.000 0.219 12 A C 2.253 179.788 177.584 -0.082 0.000 1.182 12 A CA 2.084 54.079 52.037 -0.070 0.000 0.633 12 A CB -0.932 18.027 19.000 -0.068 0.000 0.819 12 A HN 0.438 nan 8.150 nan 0.000 0.448 13 V N -0.207 119.657 119.914 -0.084 0.000 2.283 13 V HA -0.211 5.364 4.120 2.424 0.000 0.243 13 V C 2.545 178.574 176.094 -0.108 0.000 1.039 13 V CA 1.756 64.004 62.300 -0.087 0.000 1.016 13 V CB -0.836 30.944 31.823 -0.072 0.000 0.650 13 V HN 0.560 nan 8.190 nan 0.000 0.449 14 L N 0.081 121.238 121.223 -0.109 0.000 2.013 14 L HA -0.252 5.542 4.340 2.424 0.000 0.212 14 L C 2.393 179.083 176.870 -0.301 0.000 1.073 14 L CA 1.912 56.632 54.840 -0.200 0.000 0.753 14 L CB -0.781 41.203 42.059 -0.125 0.000 0.890 14 L HN 0.348 nan 8.230 nan 0.000 0.432 15 D N -0.132 120.156 120.400 -0.187 0.000 2.117 15 D HA -0.145 5.949 4.640 2.424 0.000 0.197 15 D C 2.226 178.436 176.300 -0.150 0.000 0.987 15 D CA 1.429 55.330 54.000 -0.166 0.000 0.829 15 D CB -0.170 40.568 40.800 -0.103 0.000 0.961 15 D HN 0.324 nan 8.370 nan 0.000 0.460 16 A N 0.560 123.308 122.820 -0.120 0.000 1.908 16 A HA -0.137 5.637 4.320 2.424 0.000 0.218 16 A C 2.323 179.860 177.584 -0.078 0.000 1.181 16 A CA 0.965 52.954 52.037 -0.080 0.000 0.627 16 A CB -0.787 18.170 19.000 -0.072 0.000 0.818 16 A HN 0.218 nan 8.150 nan 0.000 0.445 17 L N -1.220 119.913 121.223 -0.150 0.000 2.056 17 L HA -0.185 5.609 4.340 2.424 0.000 0.207 17 L C 2.664 179.442 176.870 -0.152 0.000 1.078 17 L CA 1.910 56.676 54.840 -0.123 0.000 0.749 17 L CB -0.402 41.577 42.059 -0.135 0.000 0.901 17 L HN 0.598 nan 8.230 nan 0.000 0.433 18 E N 0.527 120.450 120.200 -0.461 0.000 2.158 18 E HA -0.185 5.620 4.350 2.424 0.000 0.191 18 E C 2.399 178.989 176.600 -0.017 0.000 0.982 18 E CA 1.294 57.538 56.400 -0.260 0.000 0.823 18 E CB 0.131 29.608 29.700 -0.372 0.000 0.766 18 E HN 0.314 nan 8.360 nan 0.000 0.468 19 K N 0.891 121.266 120.400 -0.042 0.000 2.063 19 K HA -0.225 5.549 4.320 2.424 0.000 0.208 19 K C 2.023 178.660 176.600 0.061 0.000 1.048 19 K CA 1.863 58.153 56.287 0.006 0.000 0.928 19 K CB -1.294 31.203 32.500 -0.005 0.000 0.713 19 K HN 0.407 nan 8.250 nan 0.000 0.442 20 H N -0.193 118.873 119.070 -0.006 0.000 2.372 20 H HA 0.032 6.041 4.556 2.420 0.000 0.301 20 H C -0.377 174.971 175.328 0.034 0.000 1.065 20 H CA 1.634 57.690 56.048 0.013 0.000 1.364 20 H CB 0.343 30.114 29.762 0.015 0.000 1.406 20 H HN 0.535 nan 8.280 nan 0.000 0.521 21 D N -0.368 120.186 120.400 0.258 0.000 2.319 21 D HA 0.039 6.133 4.640 2.424 0.000 0.237 21 D C 0.787 177.272 176.300 0.308 0.000 1.353 21 D CA 0.232 54.352 54.000 0.199 0.000 0.992 21 D CB 0.935 41.862 40.800 0.211 0.000 1.368 21 D HN 0.216 nan 8.370 nan 0.000 0.564 22 T N 0.271 114.959 114.554 0.223 0.000 2.996 22 T HA -0.055 5.749 4.350 2.424 0.000 0.271 22 T C 2.039 176.875 174.700 0.227 0.000 1.126 22 T CA 1.146 63.408 62.100 0.271 0.000 1.103 22 T CB -0.339 68.618 68.868 0.148 0.000 0.870 22 T HN 0.399 nan 8.240 nan 0.000 0.528 23 G N 2.290 111.192 108.800 0.171 0.000 2.808 23 G HA2 -0.079 5.335 3.960 2.424 0.000 0.225 23 G HA3 -0.079 5.335 3.960 2.424 0.000 0.225 23 G C 0.861 175.851 174.900 0.150 0.000 1.210 23 G CA 1.074 46.266 45.100 0.153 0.000 0.777 23 G HN 1.034 nan 8.290 nan 0.000 0.640 24 A N -0.854 122.027 122.820 0.102 0.000 2.249 24 A HA 0.613 6.387 4.320 2.424 0.000 0.281 24 A C 0.614 178.007 177.584 -0.319 0.000 1.127 24 A CA 0.563 52.535 52.037 -0.107 0.000 0.833 24 A CB 0.236 19.116 19.000 -0.200 0.000 1.140 24 A HN 0.846 nan 8.150 nan 0.000 0.502 25 T N -0.457 113.945 114.554 -0.254 0.000 2.733 25 T HA 0.588 6.392 4.350 2.424 0.000 0.294 25 T C -0.516 174.021 174.700 -0.272 0.000 0.956 25 T CA -0.223 61.752 62.100 -0.209 0.000 0.987 25 T CB -0.243 68.546 68.868 -0.133 0.000 0.920 25 T HN 0.247 nan 8.240 nan 0.000 0.470 26 F N 2.209 122.118 119.950 -0.069 0.000 2.382 26 F HA 0.614 6.631 4.527 2.483 0.000 0.331 26 F C 0.117 175.785 175.800 -0.221 0.000 1.121 26 F CA -1.156 56.849 58.000 0.008 0.000 1.183 26 F CB 0.725 39.748 39.000 0.038 0.000 1.207 26 F HN 0.467 nan 8.300 nan 0.000 0.555 27 F N 0.425 120.543 119.950 0.279 0.000 2.540 27 F HA 0.233 4.742 4.527 -0.030 0.000 0.317 27 F C -0.310 175.589 175.800 0.164 0.000 1.104 27 F CA -1.165 56.935 58.000 0.168 0.000 0.913 27 F CB 1.529 40.599 39.000 0.117 0.000 1.170 27 F HN 0.285 nan 8.300 nan 0.000 0.450 28 D N 2.416 122.961 120.400 0.242 0.000 2.500 28 D HA 0.516 6.611 4.640 2.424 0.000 0.219 28 D C 0.147 176.546 176.300 0.165 0.000 1.137 28 D CA 0.640 54.741 54.000 0.167 0.000 0.946 28 D CB 0.031 40.881 40.800 0.084 0.000 1.022 28 D HN 0.871 nan 8.370 nan 0.000 0.518 29 G N 2.346 111.271 108.800 0.207 0.000 2.440 29 G HA2 -0.094 5.320 3.960 2.424 0.000 0.684 29 G HA3 -0.094 5.320 3.960 2.424 0.000 0.684 29 G C -0.910 173.994 174.900 0.006 0.000 1.309 29 G CA -1.151 44.020 45.100 0.118 0.000 0.931 29 G HN 0.520 nan 8.290 nan 0.000 0.612 30 R N 0.975 121.270 120.500 -0.342 0.000 2.216 30 R HA 0.526 6.320 4.340 2.424 0.000 0.332 30 R C -2.011 174.008 176.300 -0.469 0.000 1.056 30 R CA -1.258 54.502 56.100 -0.566 0.000 0.901 30 R CB 0.287 29.934 30.300 -1.089 0.000 1.039 30 R HN 0.354 nan 8.270 nan 0.000 0.456 31 P HA 0.013 nan 4.420 nan 0.000 0.265 31 P C -0.409 176.391 177.300 -0.834 0.000 1.193 31 P CA 0.065 62.596 63.100 -0.949 0.000 0.765 31 P CB 1.380 31.918 31.700 -1.937 0.000 0.823 32 A N 3.526 125.991 122.820 -0.593 0.000 1.855 32 A HA 0.130 5.904 4.320 2.424 0.000 0.213 32 A C 0.759 178.077 177.584 -0.444 0.000 1.195 32 A CA 1.650 53.449 52.037 -0.397 0.000 0.610 32 A CB -0.540 18.308 19.000 -0.253 0.000 0.837 32 A HN 0.470 nan 8.150 nan 0.000 0.444 33 V N -4.833 114.748 119.914 -0.555 0.000 3.007 33 V HA 0.780 6.355 4.120 2.424 0.000 0.311 33 V C -0.645 175.026 176.094 -0.705 0.000 1.120 33 V CA -1.253 60.771 62.300 -0.459 0.000 0.980 33 V CB 1.334 33.042 31.823 -0.192 0.000 1.033 33 V HN 0.231 nan 8.190 nan 0.000 0.429 34 F N 0.134 119.935 119.950 -0.248 0.000 2.611 34 F HA 0.706 6.560 4.527 2.213 0.000 0.374 34 F C 0.159 175.797 175.800 -0.269 0.000 1.110 34 F CA -0.476 57.291 58.000 -0.388 0.000 1.090 34 F CB 1.422 40.014 39.000 -0.681 0.000 1.388 34 F HN 0.678 nan 8.300 nan 0.000 0.501 35 D N -0.160 120.182 120.400 -0.098 0.000 2.649 35 D HA 0.246 6.341 4.640 2.424 0.000 0.249 35 D C 0.743 176.921 176.300 -0.203 0.000 1.112 35 D CA 0.264 54.206 54.000 -0.097 0.000 0.850 35 D CB 2.054 42.824 40.800 -0.050 0.000 1.399 35 D HN 0.700 nan 8.370 nan 0.000 0.503 36 E N 2.700 122.862 120.200 -0.064 0.000 2.245 36 E HA -0.321 5.484 4.350 2.424 0.000 0.217 36 E C 1.729 178.308 176.600 -0.036 0.000 1.069 36 E CA 2.761 59.166 56.400 0.007 0.000 0.877 36 E CB -0.853 nan 29.700 nan 0.000 0.757 36 E HN 0.645 nan 8.360 nan 0.000 0.464 37 A N 0.992 123.772 122.820 -0.066 0.000 1.854 37 A HA -0.152 5.622 4.320 2.424 0.000 0.214 37 A C 2.160 179.687 177.584 -0.096 0.000 1.192 37 A CA 1.704 53.714 52.037 -0.046 0.000 0.611 37 A CB -0.350 18.634 19.000 -0.026 0.000 0.832 37 A HN 0.478 nan 8.150 nan 0.000 0.442 38 D N -0.090 120.201 120.400 -0.182 0.000 2.200 38 D HA -0.172 5.922 4.640 2.424 0.000 0.192 38 D C 0.321 176.509 176.300 -0.186 0.000 1.008 38 D CA 0.873 54.768 54.000 -0.175 0.000 0.872 38 D CB -0.584 40.144 40.800 -0.121 0.000 0.923 38 D HN 0.535 nan 8.370 nan 0.000 0.447 39 F N 1.371 121.238 119.950 -0.138 0.000 2.602 39 F HA 0.071 6.071 4.527 2.455 0.000 0.385 39 F C -1.535 174.189 175.800 -0.126 0.000 1.063 39 F CA -1.787 56.091 58.000 -0.204 0.000 1.233 39 F CB -0.054 38.843 39.000 -0.172 0.000 1.067 39 F HN -0.186 nan 8.300 nan 0.000 0.564 40 P HA 0.190 nan 4.420 nan 0.000 0.271 40 P C -1.040 176.158 177.300 -0.170 0.000 1.216 40 P CA -0.153 62.828 63.100 -0.200 0.000 0.771 40 P CB 0.918 32.281 31.700 -0.562 0.000 0.864 41 A N 2.143 124.871 122.820 -0.154 0.000 2.340 41 A HA 0.776 6.550 4.320 2.424 0.000 0.331 41 A C -0.711 176.886 177.584 0.020 0.000 1.140 41 A CA -0.571 51.439 52.037 -0.044 0.000 0.801 41 A CB 1.111 19.924 19.000 -0.311 0.000 1.234 41 A HN 0.504 nan 8.150 nan 0.000 0.469 42 V N 0.471 120.469 119.914 0.139 0.000 2.488 42 V HA 0.751 6.325 4.120 2.424 0.000 0.293 42 V C 0.016 176.383 176.094 0.456 0.000 1.027 42 V CA -0.146 62.273 62.300 0.197 0.000 0.862 42 V CB 1.025 32.893 31.823 0.075 0.000 1.008 42 V HN 1.648 nan 8.190 nan 0.000 0.428 43 A N 3.997 127.116 122.820 0.497 0.000 2.317 43 A HA 0.892 6.666 4.320 2.424 0.000 0.327 43 A C -0.604 177.248 177.584 0.447 0.000 1.178 43 A CA -0.689 51.676 52.037 0.546 0.000 0.817 43 A CB 1.656 21.002 19.000 0.576 0.000 1.189 43 A HN 1.473 nan 8.150 nan 0.000 0.489 44 V N 3.816 123.963 119.914 0.389 0.000 2.378 44 V HA 0.603 6.177 4.120 2.424 0.000 0.288 44 V C -0.816 175.440 176.094 0.270 0.000 1.016 44 V CA -0.132 62.300 62.300 0.219 0.000 0.840 44 V CB 0.298 32.204 31.823 0.138 0.000 0.994 44 V HN 0.933 nan 8.190 nan 0.000 0.431 45 Y N 3.882 124.248 120.300 0.110 0.000 2.705 45 Y HA 0.867 6.863 4.550 2.410 0.000 0.332 45 Y C -1.465 174.494 175.900 0.098 0.000 1.221 45 Y CA -1.682 56.456 58.100 0.063 0.000 1.059 45 Y CB 1.449 39.922 38.460 0.022 0.000 1.298 45 Y HN 0.354 nan 8.280 nan 0.000 0.459 46 L N 1.528 122.881 121.223 0.217 0.000 2.323 46 L HA 0.931 6.726 4.340 2.424 0.000 0.265 46 L C -0.738 176.273 176.870 0.235 0.000 1.012 46 L CA -0.904 54.021 54.840 0.141 0.000 0.820 46 L CB 2.616 44.617 42.059 -0.096 0.000 1.334 46 L HN 0.970 nan 8.230 nan 0.000 0.427 47 T N -3.064 111.637 114.554 0.244 0.000 2.889 47 T HA 0.561 6.366 4.350 2.424 0.000 0.315 47 T C 0.286 175.103 174.700 0.196 0.000 1.291 47 T CA -0.226 62.001 62.100 0.212 0.000 1.028 47 T CB 1.676 70.682 68.868 0.230 0.000 1.235 47 T HN 1.098 nan 8.240 nan 0.000 0.491 48 G N 0.617 109.519 108.800 0.170 0.000 2.295 48 G HA2 0.164 5.578 3.960 2.424 0.000 0.287 48 G HA3 0.164 5.578 3.960 2.424 0.000 0.287 48 G C 0.335 175.366 174.900 0.218 0.000 1.055 48 G CA -0.037 45.165 45.100 0.170 0.000 0.922 48 G HN 1.642 nan 8.290 nan 0.000 0.503 49 A N 0.335 123.322 122.820 0.277 0.000 2.396 49 A HA 0.626 6.400 4.320 2.424 0.000 0.279 49 A C 0.573 178.513 177.584 0.594 0.000 1.165 49 A CA 0.484 52.794 52.037 0.454 0.000 0.824 49 A CB 0.259 19.522 19.000 0.439 0.000 1.100 49 A HN 0.956 nan 8.150 nan 0.000 0.516 50 E N 0.489 120.951 120.200 0.437 0.000 2.293 50 E HA 0.585 6.389 4.350 2.424 0.000 0.270 50 E C -0.432 175.816 176.600 -0.586 0.000 0.879 50 E CA -0.907 55.496 56.400 0.006 0.000 0.756 50 E CB 0.758 30.439 29.700 -0.032 0.000 1.208 50 E HN 0.694 nan 8.360 nan 0.000 0.428 51 Y N 0.848 120.239 120.300 -1.515 0.000 2.526 51 Y HA 0.221 6.226 4.550 2.424 0.000 0.330 51 Y C 1.364 176.829 175.900 -0.726 0.000 1.156 51 Y CA 0.165 57.224 58.100 -1.734 0.000 1.419 51 Y CB 0.489 38.097 38.460 -1.420 0.000 1.250 51 Y HN 0.757 nan 8.280 nan 0.000 0.540 52 T N -0.032 114.204 114.554 -0.531 0.000 3.044 52 T HA 0.540 6.344 4.350 2.424 0.000 0.260 52 T C 0.770 175.347 174.700 -0.205 0.000 1.019 52 T CA 0.442 62.377 62.100 -0.275 0.000 0.921 52 T CB -0.499 68.263 68.868 -0.177 0.000 1.053 52 T HN 2.563 nan 8.240 nan 0.000 0.533 53 G N -0.162 108.498 108.800 -0.234 0.000 2.353 53 G HA2 0.405 5.819 3.960 2.424 0.000 0.615 53 G HA3 0.405 5.819 3.960 2.424 0.000 0.615 53 G C -0.904 173.939 174.900 -0.095 0.000 1.280 53 G CA -0.228 44.787 45.100 -0.141 0.000 1.000 53 G HN 0.659 nan 8.290 nan 0.000 0.516 54 E N -0.703 119.464 120.200 -0.056 0.000 2.222 54 E HA 0.816 6.620 4.350 2.424 0.000 0.267 54 E C 0.109 176.699 176.600 -0.017 0.000 0.963 54 E CA -0.077 56.308 56.400 -0.024 0.000 0.837 54 E CB 1.440 31.132 29.700 -0.014 0.000 1.183 54 E HN 0.769 nan 8.360 nan 0.000 0.403 55 E N 0.903 121.101 120.200 -0.003 0.000 4.090 55 E HA 0.395 6.200 4.350 2.424 0.000 0.235 55 E C -1.089 175.515 176.600 0.006 0.000 1.187 55 E CA -0.384 56.016 56.400 -0.000 0.000 1.308 55 E CB 0.052 29.753 29.700 0.002 0.000 1.222 55 E HN 0.481 nan 8.360 nan 0.000 0.414 59 D N 1.463 121.905 120.400 0.071 0.000 2.280 59 D HA 0.718 6.812 4.640 2.424 0.000 0.236 59 D C 0.441 176.818 176.300 0.128 0.000 1.082 59 D CA -0.162 53.889 54.000 0.085 0.000 0.834 59 D CB 1.365 42.249 40.800 0.140 0.000 1.100 59 D HN 1.148 nan 8.370 nan 0.000 0.486 60 T N -1.043 113.535 114.554 0.041 0.000 2.829 60 T HA 0.624 6.429 4.350 2.424 0.000 0.282 60 T C -0.742 173.918 174.700 -0.066 0.000 0.990 60 T CA -0.655 61.457 62.100 0.020 0.000 1.028 60 T CB 0.702 69.555 68.868 -0.025 0.000 0.951 60 T HN 0.531 nan 8.240 nan 0.000 0.460 61 W N 1.010 122.077 121.300 -0.389 0.000 2.850 61 W HA 0.651 6.766 4.660 2.425 0.000 0.349 61 W C -0.028 176.185 176.519 -0.510 0.000 1.133 61 W CA -0.795 56.266 57.345 -0.474 0.000 1.117 61 W CB 1.865 30.938 29.460 -0.644 0.000 1.442 61 W HN 0.858 nan 8.180 nan 0.000 0.575 62 Q N 1.175 120.982 119.800 0.013 0.000 2.359 62 Q HA 0.762 6.556 4.340 2.424 0.000 0.274 62 Q C -1.408 174.763 176.000 0.285 0.000 1.074 62 Q CA -0.645 55.219 55.803 0.103 0.000 0.810 62 Q CB 2.359 31.127 28.738 0.051 0.000 1.342 62 Q HN 0.613 nan 8.270 nan 0.000 0.427 63 A N 2.485 125.505 122.820 0.333 0.000 2.586 63 A HA 0.488 6.262 4.320 2.424 0.000 0.290 63 A C -1.840 175.855 177.584 0.186 0.000 1.086 63 A CA -0.690 51.522 52.037 0.292 0.000 0.665 63 A CB 1.892 21.110 19.000 0.363 0.000 1.279 63 A HN 0.750 nan 8.150 nan 0.000 0.423 64 E N 0.459 120.739 120.200 0.134 0.000 2.081 64 E HA 0.479 6.283 4.350 2.424 0.000 0.276 64 E C -1.180 175.406 176.600 -0.023 0.000 0.950 64 E CA -0.532 55.886 56.400 0.029 0.000 0.776 64 E CB 0.922 30.641 29.700 0.032 0.000 1.094 64 E HN 0.579 nan 8.360 nan 0.000 0.402 65 L N 5.794 126.973 121.223 -0.073 0.000 2.331 65 L HA 0.246 6.040 4.340 2.424 0.000 0.278 65 L C -1.002 175.710 176.870 -0.262 0.000 1.106 65 L CA 0.038 54.825 54.840 -0.089 0.000 0.824 65 L CB 0.527 42.569 42.059 -0.029 0.000 1.142 65 L HN 0.596 nan 8.230 nan 0.000 0.443 66 H N 5.800 124.663 119.070 -0.344 0.000 2.495 66 H HA 0.506 6.516 4.556 2.423 0.000 0.348 66 H C -1.056 174.025 175.328 -0.412 0.000 1.113 66 H CA -0.592 55.127 56.048 -0.548 0.000 1.195 66 H CB 2.083 31.005 29.762 -1.399 0.000 1.521 66 H HN 0.439 nan 8.280 nan 0.000 0.509 67 I N 2.259 122.748 120.570 -0.136 0.000 2.476 67 I HA 0.108 5.732 4.170 2.424 0.000 0.281 67 I C -0.083 175.980 176.117 -0.090 0.000 1.040 67 I CA -0.151 61.123 61.300 -0.043 0.000 1.094 67 I CB 1.914 39.920 38.000 0.010 0.000 1.219 67 I HN 0.531 nan 8.210 nan 0.000 0.450 68 E N 5.480 125.655 120.200 -0.042 0.000 2.187 68 E HA 0.712 6.517 4.350 2.424 0.000 0.268 68 E C -1.600 174.816 176.600 -0.307 0.000 0.896 68 E CA -0.696 55.573 56.400 -0.218 0.000 0.766 68 E CB 1.930 31.524 29.700 -0.176 0.000 1.142 68 E HN 0.334 nan 8.360 nan 0.000 0.408 69 V N 5.494 125.118 119.914 -0.484 0.000 2.357 69 V HA 0.371 5.946 4.120 2.424 0.000 0.284 69 V C -0.810 174.900 176.094 -0.640 0.000 1.018 69 V CA -0.567 61.434 62.300 -0.498 0.000 0.841 69 V CB 0.348 31.872 31.823 -0.499 0.000 0.991 69 V HN 0.540 nan 8.190 nan 0.000 0.437 70 F N 5.346 125.050 119.950 -0.409 0.000 2.421 70 F HA 0.723 6.726 4.527 2.460 0.000 0.337 70 F C 0.201 175.701 175.800 -0.500 0.000 1.105 70 F CA -0.500 57.241 58.000 -0.432 0.000 1.049 70 F CB 1.197 39.811 39.000 -0.643 0.000 1.139 70 F HN 0.210 nan 8.300 nan 0.000 0.479 74 Q N 0.268 120.007 119.800 -0.103 0.000 2.472 74 Q HA 0.583 6.377 4.340 2.424 0.000 0.227 74 Q C -0.000 175.970 176.000 -0.050 0.000 1.156 74 Q CA -0.053 55.702 55.803 -0.080 0.000 0.924 74 Q CB -0.612 28.077 28.738 -0.082 0.000 1.354 74 Q HN 2.272 nan 8.270 nan 0.000 0.525 75 V N -0.581 119.310 119.914 -0.038 0.000 3.103 75 V HA 0.927 6.501 4.120 2.424 0.000 0.318 75 V C -2.532 173.564 176.094 0.004 0.000 1.114 75 V CA -2.500 59.791 62.300 -0.014 0.000 1.020 75 V CB 2.005 33.822 31.823 -0.009 0.000 1.085 75 V HN 0.660 nan 8.190 nan 0.000 0.446 76 P HA 0.212 nan 4.420 nan 0.000 0.268 76 P C -0.180 177.154 177.300 0.057 0.000 1.205 76 P CA 0.145 63.257 63.100 0.021 0.000 0.771 76 P CB 0.798 32.509 31.700 0.019 0.000 0.858 77 D N 1.373 121.807 120.400 0.056 0.000 2.133 77 D HA -0.172 5.923 4.640 2.424 0.000 0.195 77 D C 2.007 178.438 176.300 0.219 0.000 0.997 77 D CA 2.074 56.171 54.000 0.162 0.000 0.840 77 D CB -0.603 40.187 40.800 -0.016 0.000 0.947 77 D HN 0.513 nan 8.370 nan 0.000 0.452 78 S N 0.275 116.053 115.700 0.130 0.000 2.402 78 S HA -0.255 5.669 4.470 2.424 0.000 0.233 78 S C 1.878 176.570 174.600 0.153 0.000 1.030 78 S CA 1.447 59.730 58.200 0.138 0.000 1.003 78 S CB -0.371 62.877 63.200 0.080 0.000 0.813 78 S HN 0.356 nan 8.310 nan 0.000 0.477 79 E N 0.867 121.148 120.200 0.134 0.000 2.106 79 E HA -0.026 5.778 4.350 2.424 0.000 0.192 79 E C 2.040 178.750 176.600 0.183 0.000 0.984 79 E CA 0.937 57.421 56.400 0.140 0.000 0.806 79 E CB -0.173 29.590 29.700 0.104 0.000 0.750 79 E HN 0.596 nan 8.360 nan 0.000 0.458 80 L N 1.027 122.355 121.223 0.175 0.000 2.027 80 L HA -0.206 5.588 4.340 2.424 0.000 0.206 80 L C 2.146 179.158 176.870 0.237 0.000 1.074 80 L CA 1.118 56.053 54.840 0.159 0.000 0.745 80 L CB -0.415 41.719 42.059 0.126 0.000 0.898 80 L HN 0.139 nan 8.230 nan 0.000 0.433 81 D N 0.457 121.039 120.400 0.303 0.000 2.103 81 D HA -0.240 5.855 4.640 2.424 0.000 0.190 81 D C 2.198 178.659 176.300 0.269 0.000 0.997 81 D CA 1.722 55.917 54.000 0.325 0.000 0.833 81 D CB -0.276 40.690 40.800 0.277 0.000 0.961 81 D HN 0.326 nan 8.370 nan 0.000 0.447 82 A N 1.136 124.091 122.820 0.225 0.000 1.927 82 A HA -0.224 5.551 4.320 2.424 0.000 0.220 82 A C 2.138 179.855 177.584 0.222 0.000 1.185 82 A CA 1.788 53.940 52.037 0.193 0.000 0.639 82 A CB -1.188 17.907 19.000 0.158 0.000 0.820 82 A HN 0.492 nan 8.150 nan 0.000 0.451 83 W N -0.384 120.959 121.300 0.071 0.000 2.409 83 W HA -0.118 6.018 4.660 2.461 0.000 0.299 83 W C 1.948 178.491 176.519 0.040 0.000 1.203 83 W CA 1.942 59.318 57.345 0.051 0.000 1.298 83 W CB -0.452 29.022 29.460 0.024 0.000 1.127 83 W HN 0.394 nan 8.180 nan 0.000 0.528 84 M N 2.320 122.157 119.600 0.395 0.000 2.082 84 M HA -0.213 5.721 4.480 2.424 0.000 0.258 84 M C 2.408 178.779 176.300 0.119 0.000 1.069 84 M CA 3.342 58.752 55.300 0.183 0.000 1.102 84 M CB -1.308 31.363 32.600 0.119 0.000 1.336 84 M HN 0.133 nan 8.290 nan 0.000 0.404 85 E N -1.155 119.199 120.200 0.257 0.000 2.268 85 E HA -0.084 5.720 4.350 2.424 0.000 0.195 85 E C 1.981 178.699 176.600 0.196 0.000 0.995 85 E CA 1.548 58.159 56.400 0.352 0.000 0.836 85 E CB -1.036 28.826 29.700 0.269 0.000 0.763 85 E HN 0.804 nan 8.360 nan 0.000 0.491 86 S N -1.770 113.978 115.700 0.079 0.000 2.554 86 S HA 0.127 6.051 4.470 2.424 0.000 0.227 86 S C 1.747 176.319 174.600 -0.046 0.000 1.050 86 S CA -0.010 58.199 58.200 0.014 0.000 0.927 86 S CB 0.330 63.513 63.200 -0.028 0.000 0.859 86 S HN 0.377 nan 8.310 nan 0.000 0.494 87 R N 0.339 120.736 120.500 -0.172 0.000 2.307 87 R HA 0.454 6.248 4.340 2.424 0.000 0.200 87 R C 1.032 177.267 176.300 -0.108 0.000 0.893 87 R CA 0.235 56.210 56.100 -0.209 0.000 1.042 87 R CB 0.026 29.916 30.300 -0.685 0.000 1.059 87 R HN 0.406 nan 8.270 nan 0.000 0.530 88 I N -1.014 119.532 120.570 -0.041 0.000 3.393 88 I HA 0.014 5.638 4.170 2.424 0.000 0.250 88 I C 1.837 177.930 176.117 -0.040 0.000 1.122 88 I CA 0.366 61.643 61.300 -0.038 0.000 1.484 88 I CB -1.232 36.752 38.000 -0.027 0.000 1.468 88 I HN -0.105 nan 8.210 nan 0.000 0.461 89 Y N 2.974 123.296 120.300 0.037 0.000 2.151 89 Y HA -0.149 5.860 4.550 2.433 0.000 0.284 89 Y C -0.136 175.752 175.900 -0.020 0.000 1.166 89 Y CA 1.991 60.114 58.100 0.039 0.000 1.163 89 Y CB -2.523 35.971 38.460 0.057 0.000 0.974 89 Y HN 0.242 nan 8.280 nan 0.000 0.511 90 P HA -0.174 nan 4.420 nan 0.000 0.215 90 P C 1.900 179.167 177.300 -0.054 0.000 1.157 90 P CA 1.976 65.083 63.100 0.012 0.000 0.874 90 P CB -0.111 31.582 31.700 -0.013 0.000 0.790 91 V N 0.460 120.262 119.914 -0.187 0.000 2.223 91 V HA -0.240 5.334 4.120 2.424 0.000 0.244 91 V C 2.821 178.874 176.094 -0.069 0.000 1.045 91 V CA 2.051 64.260 62.300 -0.151 0.000 1.000 91 V CB -1.243 30.454 31.823 -0.210 0.000 0.635 91 V HN 0.011 nan 8.190 nan 0.000 0.445 92 M N 0.254 119.825 119.600 -0.048 0.000 2.337 92 M HA -0.193 5.741 4.480 2.424 0.000 0.261 92 M C 2.522 178.804 176.300 -0.030 0.000 1.067 92 M CA 1.887 57.150 55.300 -0.063 0.000 1.074 92 M CB -1.969 30.635 32.600 0.006 0.000 1.395 92 M HN 0.614 nan 8.290 nan 0.000 0.431 93 S N 0.128 115.844 115.700 0.028 0.000 2.409 93 S HA -0.179 5.745 4.470 2.424 0.000 0.237 93 S C 0.814 175.412 174.600 -0.002 0.000 1.060 93 S CA 2.306 60.526 58.200 0.033 0.000 1.052 93 S CB -0.340 62.878 63.200 0.030 0.000 0.871 93 S HN 0.576 nan 8.310 nan 0.000 0.465 94 D N -1.998 118.385 120.400 -0.028 0.000 2.334 94 D HA 0.359 6.453 4.640 2.424 0.000 0.182 94 D C -1.549 174.723 176.300 -0.046 0.000 1.157 94 D CA -0.433 53.544 54.000 -0.038 0.000 0.807 94 D CB 0.328 41.118 40.800 -0.016 0.000 2.649 94 D HN 0.152 nan 8.370 nan 0.000 0.494 95 I N 6.176 126.707 120.570 -0.065 0.000 2.668 95 I HA 0.286 5.910 4.170 2.424 0.000 0.276 95 I C -1.445 174.640 176.117 -0.053 0.000 1.139 95 I CA -1.785 59.478 61.300 -0.063 0.000 1.133 95 I CB 1.481 39.428 38.000 -0.089 0.000 1.327 95 I HN 0.265 nan 8.210 nan 0.000 0.520 96 P HA -0.335 nan 4.420 nan 0.000 0.217 96 P C 1.549 178.831 177.300 -0.030 0.000 1.158 96 P CA 2.075 65.159 63.100 -0.028 0.000 0.887 96 P CB 0.357 32.045 31.700 -0.019 0.000 0.792 97 A N -0.399 122.401 122.820 -0.034 0.000 1.917 97 A HA -0.206 5.569 4.320 2.424 0.000 0.219 97 A C 2.312 179.871 177.584 -0.041 0.000 1.182 97 A CA 2.066 54.082 52.037 -0.035 0.000 0.633 97 A CB -1.579 17.397 19.000 -0.040 0.000 0.819 97 A HN 0.245 nan 8.150 nan 0.000 0.448 98 L N 0.608 121.799 121.223 -0.054 0.000 2.007 98 L HA -0.099 5.696 4.340 2.424 0.000 0.205 98 L C 2.803 179.644 176.870 -0.047 0.000 1.073 98 L CA 2.907 57.709 54.840 -0.064 0.000 0.744 98 L CB -0.965 41.039 42.059 -0.091 0.000 0.898 98 L HN 0.505 nan 8.230 nan 0.000 0.435 99 S N -1.017 114.657 115.700 -0.044 0.000 2.392 99 S HA -0.258 5.666 4.470 2.424 0.000 0.232 99 S C 1.646 176.243 174.600 -0.006 0.000 1.041 99 S CA 1.554 59.740 58.200 -0.023 0.000 1.026 99 S CB -1.118 62.069 63.200 -0.022 0.000 0.845 99 S HN 0.572 nan 8.310 nan 0.000 0.465 100 D N 1.223 121.616 120.400 -0.011 0.000 2.384 100 D HA 0.093 6.188 4.640 2.424 0.000 0.222 100 D C 1.319 177.622 176.300 0.006 0.000 0.976 100 D CA 0.639 54.638 54.000 -0.002 0.000 0.915 100 D CB -0.166 40.630 40.800 -0.007 0.000 0.896 100 D HN 0.486 nan 8.370 nan 0.000 0.523 101 L N -0.082 121.143 121.223 0.003 0.000 2.766 101 L HA 0.283 6.078 4.340 2.424 0.000 0.242 101 L C 0.891 177.794 176.870 0.055 0.000 1.136 101 L CA -0.106 54.743 54.840 0.014 0.000 0.933 101 L CB 0.313 42.361 42.059 -0.018 0.000 1.241 101 L HN -0.045 nan 8.230 nan 0.000 0.522 102 I N -5.912 114.695 120.570 0.061 0.000 3.264 102 I HA 0.467 6.092 4.170 2.424 0.000 0.309 102 I C 0.454 176.633 176.117 0.103 0.000 1.099 102 I CA -0.636 60.738 61.300 0.124 0.000 0.989 102 I CB 1.859 39.922 38.000 0.106 0.000 1.250 102 I HN -0.313 nan 8.210 nan 0.000 0.478 103 T N 0.442 115.069 114.554 0.122 0.000 3.038 103 T HA 0.184 5.989 4.350 2.424 0.000 0.244 103 T C 0.438 175.181 174.700 0.071 0.000 1.016 103 T CA 0.733 62.883 62.100 0.084 0.000 1.098 103 T CB 0.003 68.919 68.868 0.080 0.000 0.954 103 T HN 0.833 nan 8.240 nan 0.000 0.469 104 S N 0.443 116.195 115.700 0.086 0.000 2.537 104 S HA 0.742 6.666 4.470 2.424 0.000 0.270 104 S C -1.148 173.503 174.600 0.085 0.000 1.142 104 S CA -1.009 57.235 58.200 0.072 0.000 0.870 104 S CB 2.233 65.472 63.200 0.065 0.000 1.112 104 S HN 0.265 nan 8.310 nan 0.000 0.466 105 M N 3.195 122.838 119.600 0.072 0.000 2.326 105 M HA 0.770 6.704 4.480 2.424 0.000 0.292 105 M C -2.108 174.262 176.300 0.116 0.000 1.081 105 M CA -0.571 54.781 55.300 0.087 0.000 0.919 105 M CB 1.898 34.516 32.600 0.031 0.000 1.634 105 M HN 0.816 nan 8.290 nan 0.000 0.451 106 V N 3.684 123.691 119.914 0.156 0.000 3.007 106 V HA 0.926 6.500 4.120 2.424 0.000 0.311 106 V C -0.719 175.480 176.094 0.174 0.000 1.120 106 V CA -0.492 61.894 62.300 0.144 0.000 0.980 106 V CB 2.252 34.124 31.823 0.081 0.000 1.033 106 V HN 1.026 nan 8.190 nan 0.000 0.429 107 A N 3.325 126.212 122.820 0.112 0.000 2.425 107 A HA 0.616 6.391 4.320 2.424 0.000 0.249 107 A C 0.893 178.416 177.584 -0.101 0.000 1.084 107 A CA 0.815 52.804 52.037 -0.080 0.000 0.781 107 A CB 1.029 19.996 19.000 -0.055 0.000 1.019 107 A HN 1.213 nan 8.150 nan 0.000 0.490 108 S N 1.347 116.925 115.700 -0.203 0.000 3.226 108 S HA 0.599 6.524 4.470 2.424 0.000 0.195 108 S C 0.778 175.314 174.600 -0.107 0.000 0.793 108 S CA 0.788 58.915 58.200 -0.122 0.000 0.816 108 S CB -0.011 63.112 63.200 -0.128 0.000 0.847 108 S HN 1.564 nan 8.310 nan 0.000 0.630 109 G N -0.603 108.110 108.800 -0.146 0.000 2.766 109 G HA2 0.585 6.000 3.960 2.424 0.000 0.288 109 G HA3 0.585 6.000 3.960 2.424 0.000 0.288 109 G C -2.291 172.582 174.900 -0.045 0.000 1.408 109 G CA -0.500 44.564 45.100 -0.061 0.000 0.852 109 G HN 0.371 nan 8.290 nan 0.000 0.487 110 Y N 1.381 121.615 120.300 -0.109 0.000 2.535 110 Y HA 0.387 6.396 4.550 2.431 0.000 0.341 110 Y C -1.013 174.798 175.900 -0.148 0.000 1.041 110 Y CA -0.859 57.151 58.100 -0.150 0.000 1.307 110 Y CB 1.064 39.467 38.460 -0.096 0.000 1.095 110 Y HN 0.362 nan 8.280 nan 0.000 0.534 111 D N 4.517 124.739 120.400 -0.298 0.000 2.192 111 D HA 0.171 6.266 4.640 2.424 0.000 0.246 111 D C -1.127 175.003 176.300 -0.283 0.000 1.042 111 D CA -0.284 53.634 54.000 -0.136 0.000 0.847 111 D CB 1.583 42.370 40.800 -0.021 0.000 1.186 111 D HN 0.396 nan 8.370 nan 0.000 0.461 112 Y N 1.288 121.573 120.300 -0.024 0.000 2.367 112 Y HA 0.340 6.345 4.550 2.425 0.000 0.342 112 Y C 1.021 176.928 175.900 0.011 0.000 0.979 112 Y CA -0.358 57.729 58.100 -0.021 0.000 1.161 112 Y CB 0.999 39.479 38.460 0.033 0.000 1.155 112 Y HN 0.008 nan 8.280 nan 0.000 0.503 113 R N 1.726 122.310 120.500 0.141 0.000 2.943 113 R HA 0.995 6.789 4.340 2.424 0.000 0.246 113 R C -0.258 176.167 176.300 0.209 0.000 1.201 113 R CA -1.099 55.109 56.100 0.180 0.000 1.056 113 R CB 1.346 31.779 30.300 0.222 0.000 1.243 113 R HN 0.692 nan 8.270 nan 0.000 0.498 114 R N 0.355 120.918 120.500 0.105 0.000 2.728 114 R HA 0.182 5.976 4.340 2.424 0.000 0.274 114 R C -1.762 174.064 176.300 -0.789 0.000 1.030 114 R CA -0.754 55.190 56.100 -0.260 0.000 0.876 114 R CB 0.194 30.394 30.300 -0.167 0.000 1.259 114 R HN 0.800 nan 8.270 nan 0.000 0.468 115 D N 0.426 120.054 120.400 -1.287 0.000 2.351 115 D HA 0.069 6.164 4.640 2.424 0.000 0.251 115 D C -0.206 175.811 176.300 -0.473 0.000 1.137 115 D CA 0.478 53.816 54.000 -1.104 0.000 0.879 115 D CB 1.173 41.284 40.800 -1.149 0.000 1.181 115 D HN 0.581 nan 8.370 nan 0.000 0.448 116 D N 2.114 122.343 120.400 -0.284 0.000 2.463 116 D HA -0.053 6.041 4.640 2.424 0.000 0.237 116 D C 1.357 177.587 176.300 -0.117 0.000 1.013 116 D CA 0.669 54.576 54.000 -0.156 0.000 0.910 116 D CB -0.696 40.049 40.800 -0.091 0.000 1.080 116 D HN 0.533 nan 8.370 nan 0.000 0.498 117 D N 1.589 121.927 120.400 -0.102 0.000 2.077 117 D HA 0.137 6.232 4.640 2.424 0.000 0.197 117 D C 1.991 178.250 176.300 -0.069 0.000 0.983 117 D CA 2.205 56.167 54.000 -0.064 0.000 0.841 117 D CB -0.498 40.281 40.800 -0.035 0.000 0.992 117 D HN 0.344 nan 8.370 nan 0.000 0.450 118 A N -1.875 120.895 122.820 -0.083 0.000 2.431 118 A HA 0.557 6.332 4.320 2.424 0.000 0.239 118 A C 2.105 179.629 177.584 -0.100 0.000 1.230 118 A CA 1.259 53.256 52.037 -0.066 0.000 0.928 118 A CB -0.040 18.949 19.000 -0.020 0.000 1.006 118 A HN 1.647 nan 8.150 nan 0.000 0.520 119 G N -1.833 106.855 108.800 -0.187 0.000 2.258 119 G HA2 -0.190 5.224 3.960 2.424 0.000 0.274 119 G HA3 -0.190 5.224 3.960 2.424 0.000 0.274 119 G C 1.056 175.838 174.900 -0.196 0.000 1.021 119 G CA 0.902 45.868 45.100 -0.222 0.000 0.798 119 G HN 1.501 nan 8.290 nan 0.000 0.507 120 L N -1.173 119.942 121.223 -0.179 0.000 2.141 120 L HA 0.477 6.271 4.340 2.424 0.000 0.209 120 L C 1.658 178.534 176.870 0.009 0.000 1.094 120 L CA 2.094 56.950 54.840 0.027 0.000 0.763 120 L CB -0.900 41.321 42.059 0.269 0.000 0.908 120 L HN 1.230 nan 8.230 nan 0.000 0.437 121 W N -1.880 119.380 121.300 -0.067 0.000 3.025 121 W HA 0.638 6.799 4.660 2.501 0.000 0.343 121 W C -0.781 175.678 176.519 -0.100 0.000 1.246 121 W CA -0.407 56.787 57.345 -0.251 0.000 1.178 121 W CB 0.758 30.025 29.460 -0.322 0.000 1.463 121 W HN 0.234 nan 8.180 nan 0.000 0.578 122 S N 0.933 116.792 115.700 0.265 0.000 2.548 122 S HA 0.750 6.674 4.470 2.424 0.000 0.276 122 S C -0.723 174.039 174.600 0.269 0.000 1.129 122 S CA -0.451 57.880 58.200 0.218 0.000 0.931 122 S CB 1.844 65.059 63.200 0.026 0.000 1.068 122 S HN 0.927 nan 8.310 nan 0.000 0.480 123 S N 1.066 116.903 115.700 0.230 0.000 2.704 123 S HA 0.953 6.877 4.470 2.424 0.000 0.296 123 S C -0.749 173.750 174.600 -0.170 0.000 1.138 123 S CA -0.818 57.311 58.200 -0.118 0.000 0.875 123 S CB 1.392 64.262 63.200 -0.549 0.000 1.151 123 S HN 1.877 nan 8.310 nan 0.000 0.500 124 A N 0.591 123.185 122.820 -0.377 0.000 2.343 124 A HA 0.704 6.478 4.320 2.424 0.000 0.308 124 A C -1.502 175.723 177.584 -0.599 0.000 1.092 124 A CA -0.483 51.211 52.037 -0.572 0.000 0.751 124 A CB 1.209 19.884 19.000 -0.542 0.000 1.203 124 A HN 0.808 nan 8.150 nan 0.000 0.452 125 D N 2.272 122.298 120.400 -0.624 0.000 2.440 125 D HA 0.465 6.559 4.640 2.424 0.000 0.239 125 D C -1.286 174.732 176.300 -0.470 0.000 1.084 125 D CA -0.104 53.647 54.000 -0.414 0.000 0.843 125 D CB 1.063 41.757 40.800 -0.177 0.000 1.097 125 D HN 0.298 nan 8.370 nan 0.000 0.531 126 L N 4.194 125.183 121.223 -0.390 0.000 2.260 126 L HA 0.509 6.304 4.340 2.424 0.000 0.289 126 L C -0.125 176.567 176.870 -0.297 0.000 1.057 126 L CA -0.001 54.641 54.840 -0.330 0.000 0.811 126 L CB 1.088 43.009 42.059 -0.230 0.000 1.184 126 L HN 0.527 nan 8.230 nan 0.000 0.429 127 T N 1.182 115.492 114.554 -0.407 0.000 2.863 127 T HA 0.639 6.444 4.350 2.424 0.000 0.285 127 T C -0.736 173.639 174.700 -0.541 0.000 1.009 127 T CA -0.576 61.244 62.100 -0.466 0.000 0.989 127 T CB 1.064 69.609 68.868 -0.540 0.000 1.004 127 T HN 0.300 nan 8.240 nan 0.000 0.455 128 Y N 0.696 120.880 120.300 -0.194 0.000 2.485 128 Y HA 0.601 6.603 4.550 2.419 0.000 0.345 128 Y C -0.186 175.664 175.900 -0.084 0.000 0.998 128 Y CA -1.278 56.765 58.100 -0.095 0.000 1.059 128 Y CB 2.250 40.671 38.460 -0.065 0.000 1.234 128 Y HN 0.535 nan 8.280 nan 0.000 0.461 129 V N 5.186 125.160 119.914 0.100 0.000 2.383 129 V HA 0.414 5.988 4.120 2.424 0.000 0.275 129 V C -0.143 176.028 176.094 0.128 0.000 1.036 129 V CA -0.517 61.834 62.300 0.086 0.000 0.889 129 V CB 0.482 32.341 31.823 0.060 0.000 0.985 129 V HN 0.590 nan 8.190 nan 0.000 0.459 130 I N 2.628 123.292 120.570 0.156 0.000 2.740 130 I HA 0.913 6.537 4.170 2.424 0.000 0.303 130 I C -0.059 176.232 176.117 0.290 0.000 1.044 130 I CA -0.501 60.917 61.300 0.197 0.000 1.064 130 I CB 2.649 40.752 38.000 0.172 0.000 1.249 130 I HN 0.585 nan 8.210 nan 0.000 0.433 131 T N 1.880 116.591 114.554 0.263 0.000 2.841 131 T HA 0.777 6.581 4.350 2.424 0.000 0.283 131 T C -0.769 174.111 174.700 0.300 0.000 1.000 131 T CA -0.513 61.708 62.100 0.201 0.000 0.977 131 T CB 1.316 70.239 68.868 0.091 0.000 0.979 131 T HN 0.885 nan 8.240 nan 0.000 0.446 132 Y N -0.570 119.814 120.300 0.140 0.000 2.905 132 Y HA 0.786 6.792 4.550 2.427 0.000 0.322 132 Y C -1.380 174.614 175.900 0.156 0.000 1.455 132 Y CA -1.489 56.682 58.100 0.119 0.000 1.083 132 Y CB 1.056 39.577 38.460 0.102 0.000 1.473 132 Y HN 0.608 nan 8.280 nan 0.000 0.449 133 E N 1.987 122.329 120.200 0.237 0.000 2.241 133 E HA 0.329 6.133 4.350 2.424 0.000 0.263 133 E C -0.715 175.989 176.600 0.174 0.000 0.882 133 E CA -1.134 55.358 56.400 0.154 0.000 0.769 133 E CB 2.000 31.769 29.700 0.114 0.000 1.185 133 E HN 0.421 nan 8.360 nan 0.000 0.415 134 M N 0.000 119.659 119.600 0.099 0.000 2.572 134 M HA 0.000 5.934 4.480 2.424 0.000 0.227 134 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 134 M CB 0.000 32.469 32.600 -0.218 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411