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 1j41_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 3.100 124.338 121.223 0.024 0.000 2.319 2 L HA 0.533 4.873 4.340 0.001 0.000 0.280 2 L C 0.908 177.791 176.870 0.021 0.000 1.099 2 L CA 0.038 54.900 54.840 0.036 0.000 0.828 2 L CB 1.535 43.633 42.059 0.066 0.000 1.150 2 L HN 0.919 nan 8.230 nan 0.000 0.442 3 S N 2.831 118.540 115.700 0.015 0.000 2.624 3 S HA 0.310 4.780 4.470 0.001 0.000 0.263 3 S C -1.851 172.753 174.600 0.006 0.000 1.287 3 S CA -1.141 57.063 58.200 0.008 0.000 0.990 3 S CB 1.062 64.263 63.200 0.003 0.000 0.950 3 S HN 0.391 nan 8.310 nan 0.000 0.561 4 P HA -0.096 nan 4.420 nan 0.000 0.216 4 P C 1.578 178.876 177.300 -0.002 0.000 1.153 4 P CA 2.092 65.192 63.100 0.000 0.000 0.858 4 P CB -0.279 31.420 31.700 -0.001 0.000 0.789 5 A N -0.328 122.491 122.820 -0.003 0.000 1.898 5 A HA -0.213 4.108 4.320 0.001 0.000 0.216 5 A C 2.026 179.607 177.584 -0.005 0.000 1.181 5 A CA 1.942 53.976 52.037 -0.005 0.000 0.620 5 A CB -1.390 17.607 19.000 -0.006 0.000 0.819 5 A HN 0.092 nan 8.150 nan 0.000 0.442 6 D N 0.032 120.432 120.400 0.000 0.000 2.104 6 D HA -0.157 4.484 4.640 0.001 0.000 0.194 6 D C 1.920 178.215 176.300 -0.010 0.000 0.994 6 D CA 1.567 55.570 54.000 0.006 0.000 0.830 6 D CB -0.259 40.556 40.800 0.025 0.000 0.959 6 D HN 0.514 nan 8.370 nan 0.000 0.452 7 K N 0.003 120.397 120.400 -0.011 0.000 2.057 7 K HA -0.053 4.267 4.320 0.001 0.000 0.206 7 K C 2.234 178.810 176.600 -0.040 0.000 1.050 7 K CA 1.090 57.358 56.287 -0.032 0.000 0.935 7 K CB -0.193 32.299 32.500 -0.014 0.000 0.715 7 K HN 0.040 nan 8.250 nan 0.000 0.439 8 T N 1.405 115.946 114.554 -0.022 0.000 2.684 8 T HA -0.155 4.195 4.350 0.001 0.000 0.267 8 T C 1.531 176.222 174.700 -0.015 0.000 1.036 8 T CA 1.732 63.822 62.100 -0.016 0.000 1.148 8 T CB -0.406 68.457 68.868 -0.009 0.000 0.863 8 T HN 0.352 nan 8.240 nan 0.000 0.436 9 N N 0.255 118.946 118.700 -0.015 0.000 2.120 9 N HA -0.077 4.663 4.740 0.001 0.000 0.188 9 N C 1.867 177.371 175.510 -0.009 0.000 1.024 9 N CA 0.881 53.927 53.050 -0.006 0.000 0.852 9 N CB -0.173 38.311 38.487 -0.005 0.000 1.003 9 N HN 0.125 nan 8.380 nan 0.000 0.424 10 V N 1.561 121.439 119.914 -0.060 0.000 2.358 10 V HA -0.191 3.929 4.120 0.001 0.000 0.246 10 V C 2.036 178.074 176.094 -0.093 0.000 1.047 10 V CA 1.558 63.771 62.300 -0.145 0.000 1.035 10 V CB -0.354 31.234 31.823 -0.392 0.000 0.658 10 V HN 0.251 nan 8.190 nan 0.000 0.452 11 K N 0.263 120.616 120.400 -0.079 0.000 2.057 11 K HA -0.139 4.181 4.320 0.001 0.000 0.207 11 K C 2.296 178.917 176.600 0.035 0.000 1.049 11 K CA 1.516 57.792 56.287 -0.018 0.000 0.931 11 K CB -0.403 32.081 32.500 -0.027 0.000 0.714 11 K HN 0.476 nan 8.250 nan 0.000 0.440 12 A N 1.422 124.258 122.820 0.026 0.000 1.873 12 A HA -0.090 4.231 4.320 0.001 0.000 0.215 12 A C 2.361 179.985 177.584 0.067 0.000 1.186 12 A CA 1.800 53.859 52.037 0.038 0.000 0.616 12 A CB -0.659 18.357 19.000 0.027 0.000 0.823 12 A HN 0.330 nan 8.150 nan 0.000 0.442 13 A N -1.653 121.225 122.820 0.097 0.000 1.873 13 A HA -0.157 4.163 4.320 0.001 0.000 0.215 13 A C 2.168 179.866 177.584 0.190 0.000 1.186 13 A CA 1.260 53.386 52.037 0.149 0.000 0.616 13 A CB -0.893 18.221 19.000 0.191 0.000 0.823 13 A HN 0.815 nan 8.150 nan 0.000 0.442 14 W N 0.690 121.982 121.300 -0.013 0.000 2.402 14 W HA -0.100 4.561 4.660 0.001 0.000 0.286 14 W C 2.079 178.593 176.519 -0.008 0.000 1.221 14 W CA 1.164 58.502 57.345 -0.011 0.000 1.257 14 W CB -0.187 29.229 29.460 -0.073 0.000 1.120 14 W HN 0.414 nan 8.180 nan 0.000 0.551 15 G N 0.796 109.643 108.800 0.078 0.000 2.418 15 G HA2 -0.333 3.627 3.960 0.001 0.000 0.217 15 G HA3 -0.333 3.627 3.960 0.001 0.000 0.217 15 G C 1.415 176.278 174.900 -0.061 0.000 1.158 15 G CA 1.282 46.376 45.100 -0.011 0.000 0.771 15 G HN 0.097 nan 8.290 nan 0.000 0.545 16 K N 0.421 120.806 120.400 -0.025 0.000 2.097 16 K HA 0.027 4.348 4.320 0.001 0.000 0.205 16 K C 2.541 179.103 176.600 -0.063 0.000 1.050 16 K CA 0.861 57.136 56.287 -0.019 0.000 0.938 16 K CB -0.705 31.811 32.500 0.027 0.000 0.718 16 K HN 0.153 nan 8.250 nan 0.000 0.442 17 V N 0.065 119.890 119.914 -0.149 0.000 2.282 17 V HA -0.214 3.906 4.120 0.001 0.000 0.249 17 V C 1.776 177.664 176.094 -0.344 0.000 1.057 17 V CA 1.855 63.974 62.300 -0.302 0.000 1.032 17 V CB -1.450 29.979 31.823 -0.656 0.000 0.645 17 V HN 0.710 nan 8.190 nan 0.000 0.447 18 G N -0.129 108.452 108.800 -0.365 0.000 2.622 18 G HA2 -0.341 3.619 3.960 0.001 0.000 0.307 18 G HA3 -0.341 3.619 3.960 0.001 0.000 0.307 18 G C 1.095 175.801 174.900 -0.323 0.000 1.226 18 G CA 0.750 45.691 45.100 -0.264 0.000 0.997 18 G HN 1.245 nan 8.290 nan 0.000 0.551 19 A N -1.096 121.538 122.820 -0.311 0.000 2.125 19 A HA 0.048 4.368 4.320 0.001 0.000 0.219 19 A C 1.773 179.055 177.584 -0.504 0.000 1.156 19 A CA 2.051 53.867 52.037 -0.368 0.000 0.671 19 A CB -0.584 18.199 19.000 -0.362 0.000 0.794 19 A HN 0.738 nan 8.150 nan 0.000 0.459 20 H N -0.678 118.079 119.070 -0.522 0.000 2.556 20 H HA 0.200 4.756 4.556 0.001 0.000 0.268 20 H C 2.254 177.057 175.328 -0.876 0.000 0.996 20 H CA 0.637 56.189 56.048 -0.826 0.000 1.157 20 H CB -0.142 28.761 29.762 -1.432 0.000 1.355 20 H HN 0.581 nan 8.280 nan 0.000 0.597 21 A N 0.967 123.464 122.820 -0.538 0.000 1.883 21 A HA -0.143 4.177 4.320 0.001 0.000 0.217 21 A C 2.793 180.286 177.584 -0.152 0.000 1.186 21 A CA 1.694 53.470 52.037 -0.436 0.000 0.624 21 A CB -1.080 17.731 19.000 -0.315 0.000 0.822 21 A HN 0.458 nan 8.150 nan 0.000 0.444 22 G N -0.716 108.014 108.800 -0.117 0.000 2.402 22 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 22 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 22 G C 1.484 176.376 174.900 -0.014 0.000 1.162 22 G CA 1.082 46.165 45.100 -0.028 0.000 0.777 22 G HN 0.683 nan 8.290 nan 0.000 0.539 23 E N -0.554 119.606 120.200 -0.068 0.000 2.058 23 E HA -0.208 4.142 4.350 0.001 0.000 0.194 23 E C 2.115 178.809 176.600 0.156 0.000 0.997 23 E CA 1.097 57.506 56.400 0.016 0.000 0.801 23 E CB -0.226 29.469 29.700 -0.009 0.000 0.746 23 E HN 0.486 nan 8.360 nan 0.000 0.450 24 Y N -0.040 120.213 120.300 -0.077 0.000 2.314 24 Y HA 0.079 4.629 4.550 0.001 0.000 0.293 24 Y C 2.485 178.394 175.900 0.015 0.000 1.129 24 Y CA 0.851 58.905 58.100 -0.076 0.000 1.201 24 Y CB -1.167 37.206 38.460 -0.146 0.000 0.999 24 Y HN 0.165 nan 8.280 nan 0.000 0.541 25 G N -0.144 108.776 108.800 0.200 0.000 2.418 25 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 25 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 25 G C 1.962 176.903 174.900 0.067 0.000 1.158 25 G CA 1.215 46.398 45.100 0.140 0.000 0.771 25 G HN 0.435 nan 8.290 nan 0.000 0.545 26 A N 0.591 123.455 122.820 0.073 0.000 1.898 26 A HA 0.009 4.329 4.320 0.001 0.000 0.216 26 A C 2.149 179.770 177.584 0.061 0.000 1.181 26 A CA 1.967 54.042 52.037 0.063 0.000 0.620 26 A CB -0.452 18.584 19.000 0.060 0.000 0.819 26 A HN 0.486 nan 8.150 nan 0.000 0.442 27 E N 0.020 120.271 120.200 0.086 0.000 2.077 27 E HA -0.146 4.204 4.350 0.001 0.000 0.193 27 E C 2.129 178.744 176.600 0.025 0.000 0.989 27 E CA 1.101 57.549 56.400 0.079 0.000 0.800 27 E CB -0.275 29.492 29.700 0.111 0.000 0.746 27 E HN 0.522 nan 8.360 nan 0.000 0.452 28 A N 1.110 123.940 122.820 0.016 0.000 1.883 28 A HA -0.182 4.139 4.320 0.001 0.000 0.217 28 A C 2.224 179.742 177.584 -0.109 0.000 1.186 28 A CA 1.385 53.404 52.037 -0.030 0.000 0.624 28 A CB -0.755 18.247 19.000 0.003 0.000 0.822 28 A HN 0.324 nan 8.150 nan 0.000 0.444 29 L N -0.909 120.223 121.223 -0.151 0.000 2.017 29 L HA -0.234 4.107 4.340 0.001 0.000 0.208 29 L C 2.688 179.284 176.870 -0.457 0.000 1.073 29 L CA 1.964 56.565 54.840 -0.399 0.000 0.745 29 L CB -0.537 41.370 42.059 -0.253 0.000 0.894 29 L HN 0.627 nan 8.230 nan 0.000 0.432 30 E N 0.408 120.564 120.200 -0.074 0.000 2.058 30 E HA -0.263 4.088 4.350 0.001 0.000 0.194 30 E C 2.355 178.973 176.600 0.030 0.000 0.997 30 E CA 1.348 57.804 56.400 0.094 0.000 0.801 30 E CB 0.045 29.834 29.700 0.149 0.000 0.746 30 E HN 0.335 nan 8.360 nan 0.000 0.450 31 R N -0.036 120.452 120.500 -0.021 0.000 2.091 31 R HA -0.158 4.182 4.340 0.001 0.000 0.238 31 R C 2.578 178.860 176.300 -0.030 0.000 1.136 31 R CA 1.812 57.894 56.100 -0.030 0.000 0.959 31 R CB -0.388 29.886 30.300 -0.044 0.000 0.856 31 R HN 0.377 nan 8.270 nan 0.000 0.437 32 M N 0.050 119.610 119.600 -0.066 0.000 2.086 32 M HA -0.174 4.306 4.480 0.001 0.000 0.261 32 M C 1.437 177.775 176.300 0.064 0.000 1.067 32 M CA 1.811 57.132 55.300 0.036 0.000 1.116 32 M CB -0.047 32.453 32.600 -0.166 0.000 1.348 32 M HN 0.021 nan 8.290 nan 0.000 0.407 33 F N 0.721 120.721 119.950 0.082 0.000 2.171 33 F HA -0.166 4.362 4.527 0.001 0.000 0.300 33 F C 2.101 177.921 175.800 0.032 0.000 1.090 33 F CA 1.215 59.248 58.000 0.056 0.000 1.293 33 F CB -1.099 37.902 39.000 0.001 0.000 1.013 33 F HN 0.161 nan 8.300 nan 0.000 0.486 34 L N -1.548 119.774 121.223 0.165 0.000 2.131 34 L HA -0.128 4.212 4.340 0.001 0.000 0.206 34 L C 2.375 179.207 176.870 -0.063 0.000 1.087 34 L CA 1.084 55.955 54.840 0.052 0.000 0.767 34 L CB -0.743 41.330 42.059 0.024 0.000 0.917 34 L HN 0.001 nan 8.230 nan 0.000 0.441 35 S N -0.831 114.752 115.700 -0.196 0.000 2.425 35 S HA 0.067 4.537 4.470 0.001 0.000 0.225 35 S C 0.280 174.433 174.600 -0.745 0.000 1.024 35 S CA 0.737 58.589 58.200 -0.581 0.000 0.951 35 S CB 0.088 62.715 63.200 -0.955 0.000 0.796 35 S HN 0.177 nan 8.310 nan 0.000 0.498 36 F N 0.673 120.678 119.950 0.091 0.000 2.660 36 F HA 0.408 4.936 4.527 0.001 0.000 0.352 36 F C -2.384 173.498 175.800 0.137 0.000 1.257 36 F CA -2.493 55.566 58.000 0.100 0.000 1.200 36 F CB 1.046 40.102 39.000 0.092 0.000 1.473 36 F HN -0.060 nan 8.300 nan 0.000 0.561 37 P HA -0.156 nan 4.420 nan 0.000 0.221 37 P C 1.786 179.212 177.300 0.209 0.000 1.145 37 P CA 1.578 64.795 63.100 0.195 0.000 0.795 37 P CB -0.076 31.693 31.700 0.116 0.000 0.775 38 T N -3.787 110.895 114.554 0.214 0.000 2.929 38 T HA -0.160 4.190 4.350 0.001 0.000 0.271 38 T C 1.686 176.535 174.700 0.248 0.000 1.085 38 T CA 1.844 64.053 62.100 0.181 0.000 1.125 38 T CB -1.762 67.201 68.868 0.158 0.000 0.874 38 T HN 0.238 nan 8.240 nan 0.000 0.494 39 T N 0.104 114.872 114.554 0.358 0.000 2.962 39 T HA 0.031 4.381 4.350 0.001 0.000 0.270 39 T C 1.773 176.853 174.700 0.634 0.000 1.088 39 T CA 0.648 63.053 62.100 0.508 0.000 1.127 39 T CB -0.472 68.660 68.868 0.440 0.000 0.883 39 T HN 0.462 nan 8.240 nan 0.000 0.493 40 K N 1.329 121.990 120.400 0.435 0.000 2.362 40 K HA -0.046 4.275 4.320 0.001 0.000 0.200 40 K C 2.584 179.290 176.600 0.176 0.000 1.046 40 K CA 1.464 57.897 56.287 0.244 0.000 0.952 40 K CB -0.450 32.086 32.500 0.061 0.000 0.753 40 K HN 0.691 nan 8.250 nan 0.000 0.466 41 T N -1.629 112.971 114.554 0.077 0.000 2.977 41 T HA -0.170 4.180 4.350 0.001 0.000 0.271 41 T C 1.465 176.015 174.700 -0.250 0.000 1.105 41 T CA 0.957 62.974 62.100 -0.138 0.000 1.116 41 T CB -0.320 68.371 68.868 -0.295 0.000 0.878 41 T HN 0.187 nan 8.240 nan 0.000 0.509 42 Y N 0.078 120.407 120.300 0.047 0.000 2.511 42 Y HA 0.413 4.964 4.550 0.001 0.000 0.279 42 Y C 0.417 176.006 175.900 -0.517 0.000 1.157 42 Y CA -0.846 57.113 58.100 -0.235 0.000 1.300 42 Y CB 0.064 38.321 38.460 -0.338 0.000 1.052 42 Y HN 0.256 nan 8.280 nan 0.000 0.529 43 F N 0.070 120.005 119.950 -0.025 0.000 2.688 43 F HA 0.342 4.869 4.527 0.001 0.000 0.376 43 F C -1.784 173.953 175.800 -0.105 0.000 1.428 43 F CA -2.209 55.638 58.000 -0.255 0.000 1.156 43 F CB 0.541 39.158 39.000 -0.638 0.000 1.141 43 F HN -0.128 nan 8.300 nan 0.000 0.521 44 P HA -0.192 nan 4.420 nan 0.000 0.222 44 P C 1.112 178.537 177.300 0.208 0.000 1.147 44 P CA 1.621 64.810 63.100 0.149 0.000 0.790 44 P CB -0.126 31.633 31.700 0.098 0.000 0.780 45 H N -3.058 116.091 119.070 0.132 0.000 2.539 45 H HA 0.227 4.783 4.556 0.001 0.000 0.269 45 H C -0.155 175.380 175.328 0.345 0.000 0.980 45 H CA -0.598 55.565 56.048 0.191 0.000 1.152 45 H CB -0.728 29.138 29.762 0.174 0.000 1.407 45 H HN 0.007 nan 8.280 nan 0.000 0.564 46 F N 2.080 121.858 119.950 -0.285 0.000 2.450 46 F HA 0.223 4.751 4.527 0.001 0.000 0.332 46 F C 0.240 175.948 175.800 -0.154 0.000 1.093 46 F CA -1.864 55.986 58.000 -0.251 0.000 1.003 46 F CB 1.547 40.379 39.000 -0.279 0.000 1.151 46 F HN -0.000 nan 8.300 nan 0.000 0.474 47 D N 3.039 123.419 120.400 -0.034 0.000 2.371 47 D HA 0.145 4.786 4.640 0.001 0.000 0.256 47 D C 0.338 176.614 176.300 -0.040 0.000 1.193 47 D CA 0.437 54.411 54.000 -0.043 0.000 0.881 47 D CB 0.558 41.316 40.800 -0.070 0.000 1.143 47 D HN 0.519 nan 8.370 nan 0.000 0.473 48 L N 2.610 123.789 121.223 -0.074 0.000 2.640 48 L HA 0.119 4.459 4.340 0.001 0.000 0.230 48 L C 1.117 177.968 176.870 -0.030 0.000 1.123 48 L CA -0.300 54.452 54.840 -0.148 0.000 0.900 48 L CB -0.264 41.547 42.059 -0.414 0.000 1.146 48 L HN 0.370 nan 8.230 nan 0.000 0.484 49 S N -1.602 114.096 115.700 -0.003 0.000 2.589 49 S HA 0.015 4.486 4.470 0.001 0.000 0.265 49 S C 0.114 174.764 174.600 0.083 0.000 1.342 49 S CA -0.418 57.811 58.200 0.048 0.000 1.005 49 S CB 0.459 63.681 63.200 0.037 0.000 0.909 49 S HN 0.275 nan 8.310 nan 0.000 0.555 50 H N 0.299 119.385 119.070 0.027 0.000 3.001 50 H HA 0.376 4.933 4.556 0.001 0.000 0.334 50 H C 1.618 176.961 175.328 0.024 0.000 1.034 50 H CA 1.713 57.781 56.048 0.033 0.000 1.420 50 H CB -0.157 29.621 29.762 0.026 0.000 1.405 50 H HN 1.215 nan 8.280 nan 0.000 0.593 51 G N 3.001 111.504 108.800 -0.497 0.000 2.159 51 G HA2 -0.314 3.647 3.960 0.001 0.000 0.256 51 G HA3 -0.314 3.647 3.960 0.001 0.000 0.256 51 G C 0.422 175.239 174.900 -0.138 0.000 0.977 51 G CA 0.407 45.322 45.100 -0.309 0.000 0.652 51 G HN 0.890 nan 8.290 nan 0.000 0.531 52 S N 0.412 116.052 115.700 -0.099 0.000 2.515 52 S HA 0.531 5.001 4.470 0.001 0.000 0.285 52 S C 1.913 176.467 174.600 -0.078 0.000 1.265 52 S CA 0.717 58.874 58.200 -0.073 0.000 1.079 52 S CB 0.857 64.027 63.200 -0.050 0.000 0.877 52 S HN 1.668 nan 8.310 nan 0.000 0.493 53 A N 4.906 127.673 122.820 -0.089 0.000 1.940 53 A HA -0.141 4.179 4.320 0.001 0.000 0.219 53 A C 2.149 179.664 177.584 -0.114 0.000 1.176 53 A CA 1.747 53.733 52.037 -0.084 0.000 0.631 53 A CB -0.653 18.299 19.000 -0.080 0.000 0.814 53 A HN 0.940 nan 8.150 nan 0.000 0.446 54 Q N -0.715 118.949 119.800 -0.227 0.000 2.079 54 Q HA -0.095 4.246 4.340 0.001 0.000 0.200 54 Q C 2.138 178.048 176.000 -0.150 0.000 0.974 54 Q CA 1.621 57.160 55.803 -0.441 0.000 0.840 54 Q CB -0.266 27.813 28.738 -1.098 0.000 0.898 54 Q HN 0.496 nan 8.270 nan 0.000 0.430 55 V N 1.200 121.119 119.914 0.009 0.000 2.358 55 V HA -0.260 3.861 4.120 0.001 0.000 0.246 55 V C 2.016 178.211 176.094 0.169 0.000 1.047 55 V CA 1.706 64.144 62.300 0.231 0.000 1.035 55 V CB -0.418 31.534 31.823 0.215 0.000 0.658 55 V HN 0.294 nan 8.190 nan 0.000 0.452 56 K N 0.279 120.718 120.400 0.066 0.000 2.032 56 K HA -0.136 4.185 4.320 0.001 0.000 0.209 56 K C 2.268 178.912 176.600 0.074 0.000 1.048 56 K CA 1.587 57.903 56.287 0.047 0.000 0.927 56 K CB -0.687 31.813 32.500 -0.000 0.000 0.712 56 K HN 0.556 nan 8.250 nan 0.000 0.441 57 G N 0.460 109.306 108.800 0.077 0.000 2.418 57 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 57 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 57 G C 1.349 176.371 174.900 0.203 0.000 1.158 57 G CA 1.161 46.322 45.100 0.103 0.000 0.771 57 G HN 0.337 nan 8.290 nan 0.000 0.545 58 H N 0.930 120.108 119.070 0.181 0.000 2.357 58 H HA 0.033 4.589 4.556 0.001 0.000 0.301 58 H C 2.669 178.116 175.328 0.198 0.000 1.082 58 H CA 1.696 57.904 56.048 0.267 0.000 1.342 58 H CB -0.679 29.363 29.762 0.468 0.000 1.389 58 H HN 0.202 nan 8.280 nan 0.000 0.511 59 G N 0.290 109.131 108.800 0.068 0.000 2.442 59 G HA2 -0.335 3.626 3.960 0.001 0.000 0.219 59 G HA3 -0.335 3.626 3.960 0.001 0.000 0.219 59 G C 1.793 176.710 174.900 0.028 0.000 1.141 59 G CA 1.134 46.229 45.100 -0.007 0.000 0.763 59 G HN 0.385 nan 8.290 nan 0.000 0.554 60 K N 0.900 121.336 120.400 0.060 0.000 2.057 60 K HA 0.019 4.339 4.320 0.001 0.000 0.206 60 K C 2.390 179.042 176.600 0.086 0.000 1.050 60 K CA 1.345 57.673 56.287 0.067 0.000 0.935 60 K CB -0.294 32.241 32.500 0.059 0.000 0.715 60 K HN 0.292 nan 8.250 nan 0.000 0.439 61 K N -0.298 120.162 120.400 0.100 0.000 2.026 61 K HA -0.086 4.234 4.320 0.001 0.000 0.208 61 K C 1.986 178.642 176.600 0.095 0.000 1.048 61 K CA 1.517 57.877 56.287 0.123 0.000 0.929 61 K CB -0.234 32.386 32.500 0.201 0.000 0.713 61 K HN -0.061 nan 8.250 nan 0.000 0.439 62 V N 1.428 121.350 119.914 0.012 0.000 2.295 62 V HA -0.278 3.842 4.120 0.001 0.000 0.246 62 V C 2.367 178.518 176.094 0.095 0.000 1.049 62 V CA 2.125 64.429 62.300 0.006 0.000 1.024 62 V CB -0.732 31.019 31.823 -0.119 0.000 0.648 62 V HN 0.388 nan 8.190 nan 0.000 0.447 63 A N -0.141 122.770 122.820 0.153 0.000 1.902 63 A HA -0.256 4.064 4.320 0.001 0.000 0.217 63 A C 1.979 179.749 177.584 0.310 0.000 1.181 63 A CA 2.065 54.295 52.037 0.322 0.000 0.623 63 A CB -0.648 18.532 19.000 0.299 0.000 0.818 63 A HN 0.551 nan 8.150 nan 0.000 0.443 64 D N 0.039 120.558 120.400 0.198 0.000 2.144 64 D HA -0.023 4.617 4.640 0.001 0.000 0.200 64 D C 2.184 178.579 176.300 0.158 0.000 0.978 64 D CA 1.385 55.491 54.000 0.177 0.000 0.833 64 D CB -0.401 40.475 40.800 0.127 0.000 0.961 64 D HN 0.434 nan 8.370 nan 0.000 0.470 65 A N 0.605 123.502 122.820 0.130 0.000 1.933 65 A HA -0.105 4.215 4.320 0.001 0.000 0.218 65 A C 2.354 179.984 177.584 0.076 0.000 1.175 65 A CA 0.823 52.920 52.037 0.100 0.000 0.628 65 A CB -0.679 18.375 19.000 0.091 0.000 0.814 65 A HN 0.204 nan 8.150 nan 0.000 0.444 66 L N -0.873 120.380 121.223 0.050 0.000 2.093 66 L HA -0.139 4.202 4.340 0.001 0.000 0.208 66 L C 2.748 179.578 176.870 -0.066 0.000 1.085 66 L CA 1.655 56.454 54.840 -0.068 0.000 0.755 66 L CB -0.944 40.914 42.059 -0.336 0.000 0.904 66 L HN 0.320 nan 8.230 nan 0.000 0.435 67 T N -0.604 114.039 114.554 0.149 0.000 2.746 67 T HA -0.201 4.149 4.350 0.001 0.000 0.267 67 T C 1.697 176.493 174.700 0.159 0.000 1.039 67 T CA 1.827 64.090 62.100 0.272 0.000 1.142 67 T CB -0.328 68.778 68.868 0.396 0.000 0.866 67 T HN 0.286 nan 8.240 nan 0.000 0.444 68 N N 1.219 120.013 118.700 0.157 0.000 2.120 68 N HA -0.029 4.711 4.740 0.001 0.000 0.188 68 N C 1.896 177.529 175.510 0.205 0.000 1.024 68 N CA 1.356 54.517 53.050 0.185 0.000 0.852 68 N CB -0.397 38.194 38.487 0.172 0.000 1.003 68 N HN 0.355 nan 8.380 nan 0.000 0.424 69 A N -0.129 122.787 122.820 0.161 0.000 1.902 69 A HA -0.071 4.250 4.320 0.001 0.000 0.217 69 A C 2.370 180.085 177.584 0.219 0.000 1.181 69 A CA 1.558 53.711 52.037 0.195 0.000 0.623 69 A CB -0.869 18.231 19.000 0.166 0.000 0.818 69 A HN 0.179 nan 8.150 nan 0.000 0.443 70 V N -0.146 119.833 119.914 0.108 0.000 2.343 70 V HA -0.245 3.876 4.120 0.001 0.000 0.247 70 V C 3.018 179.099 176.094 -0.021 0.000 1.051 70 V CA 1.883 64.146 62.300 -0.062 0.000 1.036 70 V CB -1.193 30.518 31.823 -0.187 0.000 0.654 70 V HN 0.609 nan 8.190 nan 0.000 0.451 71 A N -1.427 121.389 122.820 -0.008 0.000 2.019 71 A HA -0.172 4.148 4.320 0.001 0.000 0.219 71 A C 1.608 179.005 177.584 -0.312 0.000 1.164 71 A CA 1.317 53.269 52.037 -0.142 0.000 0.644 71 A CB -0.442 18.465 19.000 -0.155 0.000 0.805 71 A HN 0.702 nan 8.150 nan 0.000 0.449 72 H N -1.205 117.891 119.070 0.044 0.000 2.528 72 H HA 0.224 4.780 4.556 0.001 0.000 0.256 72 H C 1.120 176.476 175.328 0.048 0.000 1.204 72 H CA 0.029 56.100 56.048 0.039 0.000 0.955 72 H CB 0.410 30.193 29.762 0.036 0.000 1.817 72 H HN 0.213 nan 8.280 nan 0.000 0.579 73 V N 0.529 120.507 119.914 0.106 0.000 2.720 73 V HA -0.170 3.950 4.120 0.001 0.000 0.256 73 V C 1.102 177.252 176.094 0.094 0.000 1.082 73 V CA 1.867 64.236 62.300 0.115 0.000 1.101 73 V CB 0.093 31.953 31.823 0.061 0.000 0.693 73 V HN 0.431 nan 8.190 nan 0.000 0.479 74 D N -0.615 119.832 120.400 0.077 0.000 2.340 74 D HA 0.082 4.723 4.640 0.001 0.000 0.217 74 D C 0.331 176.667 176.300 0.060 0.000 1.081 74 D CA 0.422 54.458 54.000 0.058 0.000 0.842 74 D CB 0.551 41.377 40.800 0.043 0.000 0.934 74 D HN 0.510 nan 8.370 nan 0.000 0.511 75 D N -0.187 120.263 120.400 0.083 0.000 2.914 75 D HA 0.142 4.783 4.640 0.001 0.000 0.349 75 D C 1.517 177.840 176.300 0.039 0.000 1.540 75 D CA -0.066 53.968 54.000 0.058 0.000 0.778 75 D CB 0.197 41.039 40.800 0.070 0.000 1.213 75 D HN -0.171 nan 8.370 nan 0.000 0.451 76 M N 0.009 119.632 119.600 0.038 0.000 2.108 76 M HA -0.023 4.457 4.480 0.001 0.000 0.261 76 M C -0.808 175.475 176.300 -0.028 0.000 1.066 76 M CA 1.594 56.902 55.300 0.013 0.000 1.107 76 M CB -1.190 31.410 32.600 -0.000 0.000 1.356 76 M HN 0.067 nan 8.290 nan 0.000 0.406 77 P HA -0.125 nan 4.420 nan 0.000 0.216 77 P C 0.831 178.107 177.300 -0.040 0.000 1.150 77 P CA 1.245 64.317 63.100 -0.047 0.000 0.837 77 P CB -0.167 31.508 31.700 -0.041 0.000 0.786 78 N N -0.921 117.757 118.700 -0.037 0.000 2.305 78 N HA 0.008 4.749 4.740 0.001 0.000 0.179 78 N C 1.738 177.204 175.510 -0.073 0.000 1.019 78 N CA 1.143 54.166 53.050 -0.046 0.000 0.869 78 N CB -0.754 37.708 38.487 -0.042 0.000 1.000 78 N HN 0.014 nan 8.380 nan 0.000 0.431 79 A N 1.090 123.850 122.820 -0.100 0.000 1.978 79 A HA -0.031 4.289 4.320 0.001 0.000 0.220 79 A C 1.931 179.475 177.584 -0.067 0.000 1.170 79 A CA 1.044 52.989 52.037 -0.153 0.000 0.636 79 A CB -0.492 18.406 19.000 -0.170 0.000 0.810 79 A HN 0.215 nan 8.150 nan 0.000 0.448 80 L N -0.879 120.320 121.223 -0.040 0.000 2.700 80 L HA 0.131 4.472 4.340 0.001 0.000 0.234 80 L C 2.204 179.066 176.870 -0.014 0.000 1.156 80 L CA 0.250 55.077 54.840 -0.022 0.000 0.946 80 L CB 0.147 42.180 42.059 -0.043 0.000 1.216 80 L HN 0.359 nan 8.230 nan 0.000 0.493 81 S N 0.587 116.277 115.700 -0.017 0.000 2.356 81 S HA -0.207 4.264 4.470 0.001 0.000 0.223 81 S C 2.226 176.838 174.600 0.021 0.000 1.032 81 S CA 1.658 59.855 58.200 -0.005 0.000 1.005 81 S CB 0.099 63.294 63.200 -0.008 0.000 0.867 81 S HN 0.535 nan 8.310 nan 0.000 0.449 82 A N 0.959 123.796 122.820 0.029 0.000 1.933 82 A HA 0.001 4.321 4.320 0.001 0.000 0.218 82 A C 2.101 179.731 177.584 0.076 0.000 1.175 82 A CA 1.525 53.592 52.037 0.050 0.000 0.628 82 A CB -0.754 18.273 19.000 0.045 0.000 0.814 82 A HN 0.532 nan 8.150 nan 0.000 0.444 83 L N -0.238 121.037 121.223 0.086 0.000 2.056 83 L HA -0.065 4.275 4.340 0.001 0.000 0.207 83 L C 2.595 179.589 176.870 0.206 0.000 1.078 83 L CA 2.485 57.419 54.840 0.158 0.000 0.749 83 L CB -0.743 41.403 42.059 0.145 0.000 0.901 83 L HN 0.348 nan 8.230 nan 0.000 0.433 84 S N -0.993 114.760 115.700 0.087 0.000 2.399 84 S HA -0.183 4.288 4.470 0.001 0.000 0.231 84 S C 1.690 176.316 174.600 0.044 0.000 1.022 84 S CA 1.393 59.624 58.200 0.051 0.000 0.983 84 S CB -0.434 62.746 63.200 -0.033 0.000 0.803 84 S HN 0.564 nan 8.310 nan 0.000 0.480 85 D N 1.044 121.462 120.400 0.031 0.000 2.117 85 D HA -0.062 4.578 4.640 0.001 0.000 0.197 85 D C 1.859 178.149 176.300 -0.017 0.000 0.987 85 D CA 0.847 54.842 54.000 -0.007 0.000 0.829 85 D CB -0.505 40.361 40.800 0.111 0.000 0.961 85 D HN 0.366 nan 8.370 nan 0.000 0.460 86 L N 0.546 121.808 121.223 0.065 0.000 2.056 86 L HA -0.141 4.199 4.340 0.001 0.000 0.207 86 L C 2.192 179.047 176.870 -0.024 0.000 1.078 86 L CA 1.744 56.605 54.840 0.036 0.000 0.749 86 L CB -0.481 41.602 42.059 0.040 0.000 0.901 86 L HN 0.149 nan 8.230 nan 0.000 0.433 87 H N -0.851 118.227 119.070 0.014 0.000 2.321 87 H HA -0.077 4.479 4.556 0.001 0.000 0.300 87 H C 2.046 177.324 175.328 -0.084 0.000 1.087 87 H CA 1.495 57.581 56.048 0.064 0.000 1.319 87 H CB -0.032 29.860 29.762 0.217 0.000 1.379 87 H HN 0.514 nan 8.280 nan 0.000 0.501 88 A N 0.323 123.099 122.820 -0.073 0.000 1.968 88 A HA -0.137 4.183 4.320 0.001 0.000 0.217 88 A C 1.670 178.997 177.584 -0.428 0.000 1.169 88 A CA 1.371 53.173 52.037 -0.390 0.000 0.638 88 A CB -0.469 18.275 19.000 -0.427 0.000 0.812 88 A HN 0.531 nan 8.150 nan 0.000 0.446 89 H N -2.660 116.365 119.070 -0.074 0.000 2.729 89 H HA 0.247 4.803 4.556 0.001 0.000 0.263 89 H C 1.890 177.167 175.328 -0.086 0.000 0.961 89 H CA 0.936 56.939 56.048 -0.075 0.000 1.217 89 H CB 0.561 30.302 29.762 -0.034 0.000 1.447 89 H HN 0.450 nan 8.280 nan 0.000 0.496 90 K N 0.535 120.927 120.400 -0.014 0.000 2.431 90 K HA 0.151 4.471 4.320 0.001 0.000 0.213 90 K C 1.515 178.051 176.600 -0.107 0.000 1.258 90 K CA 0.087 56.342 56.287 -0.053 0.000 0.845 90 K CB 0.322 32.794 32.500 -0.048 0.000 1.498 90 K HN 0.021 nan 8.250 nan 0.000 0.451 91 L N 1.033 122.162 121.223 -0.158 0.000 2.027 91 L HA 0.015 4.356 4.340 0.001 0.000 0.206 91 L C 0.583 177.383 176.870 -0.117 0.000 1.074 91 L CA 1.105 55.830 54.840 -0.191 0.000 0.745 91 L CB -0.406 41.438 42.059 -0.359 0.000 0.898 91 L HN 0.308 nan 8.230 nan 0.000 0.433 92 R N -0.726 119.689 120.500 -0.143 0.000 3.422 92 R HA -0.132 4.208 4.340 0.001 0.000 0.267 92 R C -0.594 175.718 176.300 0.019 0.000 1.074 92 R CA -0.159 55.816 56.100 -0.209 0.000 0.718 92 R CB -2.133 28.061 30.300 -0.177 0.000 1.157 92 R HN 0.110 nan 8.270 nan 0.000 0.440 93 V N 1.314 121.270 119.914 0.071 0.000 2.572 93 V HA -0.007 4.113 4.120 0.001 0.000 0.291 93 V C 1.211 177.484 176.094 0.298 0.000 1.039 93 V CA -0.073 62.135 62.300 -0.154 0.000 1.055 93 V CB 1.167 32.754 31.823 -0.393 0.000 0.969 93 V HN 0.186 nan 8.190 nan 0.000 0.482 94 D N 6.482 127.052 120.400 0.283 0.000 2.488 94 D HA 0.021 4.662 4.640 0.001 0.000 0.238 94 D C -1.557 174.936 176.300 0.322 0.000 1.138 94 D CA -1.123 53.072 54.000 0.325 0.000 0.873 94 D CB 1.826 42.791 40.800 0.276 0.000 1.183 94 D HN 0.264 nan 8.370 nan 0.000 0.458 95 P HA -0.185 nan 4.420 nan 0.000 0.218 95 P C 1.521 178.941 177.300 0.200 0.000 1.146 95 P CA 1.061 64.247 63.100 0.142 0.000 0.820 95 P CB 0.045 31.694 31.700 -0.086 0.000 0.778 96 V N -2.473 117.519 119.914 0.130 0.000 2.490 96 V HA -0.274 3.846 4.120 0.001 0.000 0.250 96 V C 1.571 177.695 176.094 0.049 0.000 1.061 96 V CA 2.218 64.557 62.300 0.066 0.000 1.064 96 V CB -1.948 29.899 31.823 0.040 0.000 0.670 96 V HN 0.048 nan 8.190 nan 0.000 0.461 97 N N 0.447 119.194 118.700 0.077 0.000 2.309 97 N HA 0.013 4.754 4.740 0.001 0.000 0.182 97 N C 1.427 176.860 175.510 -0.129 0.000 1.018 97 N CA 1.576 54.598 53.050 -0.047 0.000 0.876 97 N CB -0.471 37.959 38.487 -0.096 0.000 0.972 97 N HN 0.551 nan 8.380 nan 0.000 0.434 98 F N 1.419 121.325 119.950 -0.074 0.000 2.186 98 F HA -0.035 4.492 4.527 0.001 0.000 0.299 98 F C 2.033 177.782 175.800 -0.084 0.000 1.090 98 F CA 0.988 58.937 58.000 -0.085 0.000 1.307 98 F CB -0.157 38.771 39.000 -0.119 0.000 1.019 98 F HN -0.049 nan 8.300 nan 0.000 0.489 99 K N 0.243 120.694 120.400 0.086 0.000 2.097 99 K HA -0.137 4.184 4.320 0.001 0.000 0.206 99 K C 1.996 178.565 176.600 -0.052 0.000 1.049 99 K CA 1.260 57.551 56.287 0.006 0.000 0.933 99 K CB -0.432 32.050 32.500 -0.029 0.000 0.717 99 K HN 0.315 nan 8.250 nan 0.000 0.442 100 L N 0.444 121.570 121.223 -0.161 0.000 2.056 100 L HA -0.161 4.179 4.340 0.001 0.000 0.207 100 L C 2.424 179.256 176.870 -0.064 0.000 1.078 100 L CA 0.484 55.137 54.840 -0.312 0.000 0.749 100 L CB -0.446 41.275 42.059 -0.563 0.000 0.901 100 L HN 0.136 nan 8.230 nan 0.000 0.433 101 L N -0.506 120.676 121.223 -0.068 0.000 2.056 101 L HA -0.140 4.200 4.340 0.001 0.000 0.207 101 L C 2.593 179.468 176.870 0.008 0.000 1.078 101 L CA 1.687 56.498 54.840 -0.047 0.000 0.749 101 L CB -0.509 41.481 42.059 -0.115 0.000 0.901 101 L HN 0.074 nan 8.230 nan 0.000 0.433 102 S N -1.165 114.554 115.700 0.032 0.000 2.359 102 S HA -0.298 4.172 4.470 0.001 0.000 0.224 102 S C 1.955 176.620 174.600 0.108 0.000 1.035 102 S CA 1.554 59.793 58.200 0.065 0.000 1.018 102 S CB -0.681 62.559 63.200 0.067 0.000 0.876 102 S HN 0.779 nan 8.310 nan 0.000 0.448 103 H N 0.622 119.716 119.070 0.041 0.000 2.352 103 H HA -0.085 4.471 4.556 0.001 0.000 0.299 103 H C 2.096 177.473 175.328 0.080 0.000 1.097 103 H CA 1.816 57.911 56.048 0.078 0.000 1.311 103 H CB -0.790 29.019 29.762 0.078 0.000 1.377 103 H HN 0.379 nan 8.280 nan 0.000 0.504 104 C N 0.039 119.317 119.300 -0.036 0.000 2.435 104 C HA -0.028 4.432 4.460 0.001 0.000 0.279 104 C C 2.937 177.866 174.990 -0.101 0.000 1.321 104 C CA 0.741 59.698 59.018 -0.101 0.000 1.752 104 C CB -1.127 26.626 27.740 0.022 0.000 1.959 104 C HN 0.553 nan 8.230 nan 0.000 0.500 105 L N 0.137 121.342 121.223 -0.029 0.000 2.056 105 L HA -0.126 4.214 4.340 0.001 0.000 0.207 105 L C 2.520 179.384 176.870 -0.010 0.000 1.078 105 L CA 1.297 56.154 54.840 0.028 0.000 0.749 105 L CB -0.505 41.613 42.059 0.099 0.000 0.901 105 L HN 0.360 nan 8.230 nan 0.000 0.433 106 L N -1.175 120.030 121.223 -0.030 0.000 2.046 106 L HA -0.200 4.140 4.340 0.001 0.000 0.208 106 L C 2.530 179.176 176.870 -0.372 0.000 1.077 106 L CA 0.862 55.655 54.840 -0.080 0.000 0.747 106 L CB -0.635 41.458 42.059 0.056 0.000 0.896 106 L HN 0.066 nan 8.230 nan 0.000 0.432 107 V N -0.456 119.240 119.914 -0.363 0.000 2.343 107 V HA -0.283 3.837 4.120 0.001 0.000 0.247 107 V C 2.580 178.457 176.094 -0.362 0.000 1.051 107 V CA 2.362 64.429 62.300 -0.388 0.000 1.036 107 V CB -0.742 30.866 31.823 -0.359 0.000 0.654 107 V HN 0.483 nan 8.190 nan 0.000 0.451 108 T N 0.468 114.864 114.554 -0.265 0.000 2.684 108 T HA -0.155 4.195 4.350 0.001 0.000 0.267 108 T C 1.882 176.400 174.700 -0.304 0.000 1.036 108 T CA 1.638 63.603 62.100 -0.225 0.000 1.148 108 T CB -0.310 68.480 68.868 -0.130 0.000 0.863 108 T HN 0.298 nan 8.240 nan 0.000 0.436 109 L N 0.704 121.741 121.223 -0.310 0.000 2.046 109 L HA -0.082 4.259 4.340 0.001 0.000 0.208 109 L C 3.084 179.630 176.870 -0.540 0.000 1.077 109 L CA 1.195 55.855 54.840 -0.299 0.000 0.747 109 L CB -0.733 41.280 42.059 -0.076 0.000 0.896 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 A N 0.176 122.380 122.820 -1.027 0.000 1.908 110 A HA -0.209 4.112 4.320 0.001 0.000 0.218 110 A C 2.463 179.757 177.584 -0.483 0.000 1.181 110 A CA 1.880 53.277 52.037 -1.067 0.000 0.627 110 A CB -0.698 17.634 19.000 -1.113 0.000 0.818 110 A HN 0.418 nan 8.150 nan 0.000 0.445 111 A N -2.227 120.325 122.820 -0.447 0.000 2.119 111 A HA -0.077 4.243 4.320 0.001 0.000 0.217 111 A C 1.911 179.188 177.584 -0.511 0.000 1.153 111 A CA 1.367 53.146 52.037 -0.430 0.000 0.692 111 A CB -0.565 18.157 19.000 -0.463 0.000 0.799 111 A HN 0.687 nan 8.150 nan 0.000 0.458 112 H N -1.712 117.146 119.070 -0.354 0.000 2.729 112 H HA 0.318 4.874 4.556 0.001 0.000 0.263 112 H C -0.136 175.089 175.328 -0.171 0.000 0.961 112 H CA 0.354 56.215 56.048 -0.313 0.000 1.217 112 H CB 0.472 29.885 29.762 -0.582 0.000 1.447 112 H HN 0.311 nan 8.280 nan 0.000 0.496 113 L N 3.007 124.207 121.223 -0.039 0.000 2.679 113 L HA 0.211 4.551 4.340 0.001 0.000 0.238 113 L C -1.689 175.214 176.870 0.055 0.000 1.330 113 L CA -1.454 53.405 54.840 0.033 0.000 0.935 113 L CB 1.426 43.538 42.059 0.089 0.000 1.243 113 L HN -0.071 nan 8.230 nan 0.000 0.484 114 P HA -0.260 nan 4.420 nan 0.000 0.215 114 P C 1.472 178.818 177.300 0.076 0.000 1.163 114 P CA 1.772 64.896 63.100 0.039 0.000 0.894 114 P CB 0.426 32.130 31.700 0.008 0.000 0.791 115 A N -0.521 122.336 122.820 0.062 0.000 1.968 115 A HA -0.139 4.181 4.320 0.001 0.000 0.217 115 A C 2.044 179.675 177.584 0.077 0.000 1.169 115 A CA 1.514 53.587 52.037 0.059 0.000 0.638 115 A CB -0.908 18.117 19.000 0.041 0.000 0.812 115 A HN 0.133 nan 8.150 nan 0.000 0.446 116 E N -1.440 118.822 120.200 0.104 0.000 2.250 116 E HA 0.105 4.456 4.350 0.001 0.000 0.192 116 E C 0.318 177.014 176.600 0.159 0.000 0.986 116 E CA 0.114 56.582 56.400 0.114 0.000 0.849 116 E CB -0.120 29.651 29.700 0.117 0.000 0.797 116 E HN 0.517 nan 8.360 nan 0.000 0.482 117 F N 2.751 122.718 119.950 0.028 0.000 2.666 117 F HA 0.109 4.637 4.527 0.001 0.000 0.362 117 F C 0.320 176.153 175.800 0.055 0.000 1.190 117 F CA -0.463 57.556 58.000 0.033 0.000 1.328 117 F CB -0.678 38.318 39.000 -0.007 0.000 1.682 117 F HN -0.189 nan 8.300 nan 0.000 0.623 118 T N 0.244 114.760 114.554 -0.064 0.000 2.813 118 T HA 0.197 4.547 4.350 0.001 0.000 0.297 118 T C -1.508 173.094 174.700 -0.163 0.000 1.036 118 T CA -1.450 60.609 62.100 -0.069 0.000 1.044 118 T CB 1.056 69.904 68.868 -0.033 0.000 0.993 118 T HN 0.088 nan 8.240 nan 0.000 0.535 119 P HA -0.077 nan 4.420 nan 0.000 0.216 119 P C 1.680 178.901 177.300 -0.131 0.000 1.153 119 P CA 1.658 64.693 63.100 -0.108 0.000 0.858 119 P CB -0.337 31.323 31.700 -0.066 0.000 0.789 120 A N -0.847 121.918 122.820 -0.091 0.000 1.930 120 A HA -0.136 4.184 4.320 0.001 0.000 0.217 120 A C 2.336 179.876 177.584 -0.074 0.000 1.175 120 A CA 1.690 53.683 52.037 -0.073 0.000 0.627 120 A CB -1.612 17.360 19.000 -0.046 0.000 0.815 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.558 119.300 119.914 -0.094 0.000 2.379 121 V HA -0.266 3.855 4.120 0.001 0.000 0.245 121 V C 2.389 178.417 176.094 -0.110 0.000 1.044 121 V CA 2.157 64.409 62.300 -0.080 0.000 1.036 121 V CB -1.029 30.757 31.823 -0.061 0.000 0.664 121 V HN 0.862 nan 8.190 nan 0.000 0.453 122 H N 0.362 119.147 119.070 -0.475 0.000 2.319 122 H HA -0.224 4.332 4.556 0.001 0.000 0.297 122 H C 2.256 177.484 175.328 -0.167 0.000 1.097 122 H CA 1.601 57.311 56.048 -0.562 0.000 1.285 122 H CB 0.071 29.343 29.762 -0.816 0.000 1.368 122 H HN 0.414 nan 8.280 nan 0.000 0.495 123 A N 0.196 122.980 122.820 -0.060 0.000 1.883 123 A HA -0.192 4.129 4.320 0.001 0.000 0.217 123 A C 2.612 180.211 177.584 0.025 0.000 1.186 123 A CA 1.919 53.921 52.037 -0.058 0.000 0.624 123 A CB -0.850 18.092 19.000 -0.096 0.000 0.822 123 A HN 0.525 nan 8.150 nan 0.000 0.444 124 S N -0.135 115.580 115.700 0.025 0.000 2.368 124 S HA -0.093 4.377 4.470 0.001 0.000 0.225 124 S C 1.830 176.501 174.600 0.119 0.000 1.030 124 S CA 1.476 59.708 58.200 0.053 0.000 0.999 124 S CB -0.472 62.743 63.200 0.025 0.000 0.844 124 S HN 0.486 nan 8.310 nan 0.000 0.459 125 L N 1.137 122.445 121.223 0.141 0.000 2.046 125 L HA -0.153 4.187 4.340 0.001 0.000 0.208 125 L C 2.391 179.414 176.870 0.254 0.000 1.077 125 L CA 1.370 56.347 54.840 0.228 0.000 0.747 125 L CB -0.526 41.688 42.059 0.260 0.000 0.896 125 L HN 0.238 nan 8.230 nan 0.000 0.432 126 D N 0.128 120.661 120.400 0.221 0.000 2.117 126 D HA -0.184 4.457 4.640 0.001 0.000 0.197 126 D C 2.170 178.538 176.300 0.113 0.000 0.987 126 D CA 1.313 55.422 54.000 0.183 0.000 0.829 126 D CB 0.161 41.076 40.800 0.192 0.000 0.961 126 D HN 0.108 nan 8.370 nan 0.000 0.460 127 K N -0.799 119.663 120.400 0.102 0.000 2.057 127 K HA -0.137 4.183 4.320 0.001 0.000 0.207 127 K C 2.091 178.737 176.600 0.076 0.000 1.049 127 K CA 1.014 57.341 56.287 0.066 0.000 0.931 127 K CB -0.368 32.169 32.500 0.061 0.000 0.714 127 K HN 0.205 nan 8.250 nan 0.000 0.440 128 F N 1.902 121.845 119.950 -0.013 0.000 2.102 128 F HA -0.164 4.363 4.527 0.001 0.000 0.298 128 F C 1.700 177.470 175.800 -0.051 0.000 1.105 128 F CA 1.336 59.313 58.000 -0.038 0.000 1.239 128 F CB -0.248 38.724 39.000 -0.046 0.000 0.991 128 F HN -0.113 nan 8.300 nan 0.000 0.474 129 L N 0.019 121.139 121.223 -0.171 0.000 2.093 129 L HA -0.150 4.190 4.340 0.001 0.000 0.208 129 L C 2.803 179.545 176.870 -0.213 0.000 1.085 129 L CA 1.079 55.762 54.840 -0.260 0.000 0.755 129 L CB -1.187 40.855 42.059 -0.028 0.000 0.904 129 L HN 0.275 nan 8.230 nan 0.000 0.435 130 A N -1.067 121.679 122.820 -0.123 0.000 1.930 130 A HA -0.201 4.119 4.320 0.001 0.000 0.217 130 A C 2.542 180.019 177.584 -0.177 0.000 1.175 130 A CA 1.909 53.877 52.037 -0.116 0.000 0.627 130 A CB -0.536 18.427 19.000 -0.061 0.000 0.815 130 A HN 0.343 nan 8.150 nan 0.000 0.443 131 S N -0.621 114.958 115.700 -0.202 0.000 2.368 131 S HA -0.113 4.357 4.470 0.001 0.000 0.224 131 S C 1.927 176.357 174.600 -0.283 0.000 1.029 131 S CA 1.503 59.578 58.200 -0.208 0.000 0.988 131 S CB -0.457 62.651 63.200 -0.153 0.000 0.838 131 S HN 0.294 nan 8.310 nan 0.000 0.462 132 V N 1.613 121.274 119.914 -0.422 0.000 2.287 132 V HA -0.153 3.967 4.120 0.001 0.000 0.248 132 V C 2.635 178.537 176.094 -0.319 0.000 1.053 132 V CA 2.256 64.316 62.300 -0.399 0.000 1.027 132 V CB -1.077 30.422 31.823 -0.540 0.000 0.646 132 V HN 0.487 nan 8.190 nan 0.000 0.447 133 S N -0.456 115.069 115.700 -0.291 0.000 2.368 133 S HA -0.221 4.249 4.470 0.001 0.000 0.225 133 S C 2.072 176.353 174.600 -0.532 0.000 1.030 133 S CA 1.966 59.938 58.200 -0.381 0.000 0.999 133 S CB -0.493 62.583 63.200 -0.207 0.000 0.844 133 S HN 0.684 nan 8.310 nan 0.000 0.459 134 T N 2.213 116.546 114.554 -0.367 0.000 2.684 134 T HA -0.078 4.273 4.350 0.001 0.000 0.267 134 T C 1.951 176.451 174.700 -0.333 0.000 1.036 134 T CA 1.322 63.221 62.100 -0.335 0.000 1.148 134 T CB -0.471 68.261 68.868 -0.227 0.000 0.863 134 T HN 0.187 nan 8.240 nan 0.000 0.436 135 V N 1.595 121.339 119.914 -0.283 0.000 2.287 135 V HA -0.124 3.996 4.120 0.001 0.000 0.248 135 V C 2.446 178.373 176.094 -0.278 0.000 1.053 135 V CA 1.516 63.677 62.300 -0.232 0.000 1.027 135 V CB -0.657 31.058 31.823 -0.181 0.000 0.646 135 V HN 0.468 nan 8.190 nan 0.000 0.447 136 L N 0.574 121.567 121.223 -0.384 0.000 2.275 136 L HA -0.090 4.251 4.340 0.001 0.000 0.215 136 L C 2.230 178.809 176.870 -0.486 0.000 1.119 136 L CA 1.777 56.354 54.840 -0.439 0.000 0.790 136 L CB -0.771 40.934 42.059 -0.590 0.000 0.919 136 L HN 0.592 nan 8.230 nan 0.000 0.443 137 T N -5.312 108.819 114.554 -0.705 0.000 3.105 137 T HA 0.038 4.389 4.350 0.001 0.000 0.253 137 T C 1.678 176.000 174.700 -0.631 0.000 1.047 137 T CA 0.377 61.870 62.100 -1.012 0.000 0.944 137 T CB 0.134 68.259 68.868 -1.238 0.000 1.016 137 T HN 0.291 nan 8.240 nan 0.000 0.544 138 S N 1.604 117.104 115.700 -0.334 0.000 2.481 138 S HA 0.087 4.558 4.470 0.001 0.000 0.231 138 S C 1.485 176.036 174.600 -0.081 0.000 0.996 138 S CA 0.111 58.194 58.200 -0.196 0.000 0.942 138 S CB -0.371 62.737 63.200 -0.154 0.000 0.768 138 S HN 0.556 nan 8.310 nan 0.000 0.520 139 K N -0.513 119.882 120.400 -0.008 0.000 2.414 139 K HA 0.286 4.606 4.320 0.001 0.000 0.204 139 K C 0.297 176.980 176.600 0.138 0.000 1.026 139 K CA -0.277 56.038 56.287 0.045 0.000 1.108 139 K CB 0.077 32.570 32.500 -0.011 0.000 0.855 139 K HN 0.190 nan 8.250 nan 0.000 0.517 140 Y N 1.943 122.194 120.300 -0.082 0.000 2.274 140 Y HA -0.155 4.395 4.550 0.001 0.000 0.290 140 Y C 1.065 176.964 175.900 -0.001 0.000 1.145 140 Y CA 0.845 58.916 58.100 -0.048 0.000 1.203 140 Y CB -0.025 38.408 38.460 -0.045 0.000 0.984 140 Y HN 0.142 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.596 120.500 0.161 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.159 56.100 0.098 0.000 0.921 141 R CB 0.000 30.351 30.300 0.086 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535