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 2z7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFEYNEKVL DHFLNPRNVG VLEDANGVGQ cGNPAcGAAM LFTIKVNPEN DATA SEQUENCE DVIEDVRFKT FGCGSAIAVS SMLTEMVKGK PIQYALNLTY KDIFEELGGL DATA SEQUENCE PPQKIHcTNL GLETLHVAIK DYLMKQGRVE EASKIPDcY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.648 32.600 0.079 0.000 1.302 2 S N -0.127 115.658 115.700 0.142 0.000 2.786 2 S HA 0.207 4.677 4.470 -0.000 0.000 0.223 2 S C 0.759 175.531 174.600 0.286 0.000 0.956 2 S CA 0.398 58.702 58.200 0.173 0.000 0.961 2 S CB -0.476 62.807 63.200 0.139 0.000 0.784 2 S HN 0.366 nan 8.310 nan 0.000 0.519 3 F N 0.467 120.461 119.950 0.073 0.000 2.798 3 F HA 0.322 4.849 4.527 0.000 0.000 0.328 3 F C 1.839 177.689 175.800 0.084 0.000 1.098 3 F CA 0.507 58.549 58.000 0.070 0.000 1.172 3 F CB 0.079 39.106 39.000 0.045 0.000 1.072 3 F HN 0.201 nan 8.300 nan 0.000 0.555 4 E N -0.039 120.245 120.200 0.140 0.000 2.208 4 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 4 E C 1.829 178.479 176.600 0.084 0.000 0.988 4 E CA 1.549 58.003 56.400 0.090 0.000 0.828 4 E CB -1.307 28.455 29.700 0.104 0.000 0.763 4 E HN 0.738 nan 8.360 nan 0.000 0.478 5 Y N 0.668 120.927 120.300 -0.069 0.000 2.163 5 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 5 Y C 2.606 178.414 175.900 -0.153 0.000 1.136 5 Y CA 1.711 59.765 58.100 -0.078 0.000 1.147 5 Y CB -0.003 38.430 38.460 -0.045 0.000 0.987 5 Y HN 0.383 nan 8.280 nan 0.000 0.509 6 N N 0.160 118.653 118.700 -0.344 0.000 2.149 6 N HA -0.217 4.522 4.740 -0.000 0.000 0.188 6 N C 1.531 176.790 175.510 -0.418 0.000 1.019 6 N CA 1.928 54.634 53.050 -0.574 0.000 0.857 6 N CB -0.100 37.804 38.487 -0.973 0.000 0.997 6 N HN 0.475 nan 8.380 nan 0.000 0.426 7 E N 0.002 119.997 120.200 -0.342 0.000 2.047 7 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 7 E C 1.849 178.428 176.600 -0.034 0.000 0.987 7 E CA 0.895 57.205 56.400 -0.149 0.000 0.799 7 E CB 0.038 29.705 29.700 -0.055 0.000 0.752 7 E HN 0.334 nan 8.360 nan 0.000 0.449 8 K N 0.564 120.980 120.400 0.027 0.000 2.057 8 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 8 K C 2.237 178.941 176.600 0.175 0.000 1.049 8 K CA 1.012 57.384 56.287 0.141 0.000 0.931 8 K CB -0.165 32.436 32.500 0.168 0.000 0.714 8 K HN 0.013 nan 8.250 nan 0.000 0.440 9 V N 1.664 121.599 119.914 0.035 0.000 2.261 9 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 9 V C 2.293 178.429 176.094 0.070 0.000 1.047 9 V CA 1.455 63.752 62.300 -0.006 0.000 1.015 9 V CB -0.383 31.305 31.823 -0.226 0.000 0.642 9 V HN 0.190 nan 8.190 nan 0.000 0.446 10 L N 0.292 121.523 121.223 0.014 0.000 2.012 10 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 10 L C 2.258 179.188 176.870 0.100 0.000 1.073 10 L CA 2.329 57.219 54.840 0.083 0.000 0.748 10 L CB -0.950 41.118 42.059 0.014 0.000 0.891 10 L HN 0.412 nan 8.230 nan 0.000 0.431 11 D N -1.695 118.730 120.400 0.042 0.000 2.104 11 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 11 D C 2.132 178.368 176.300 -0.106 0.000 0.994 11 D CA 1.458 55.430 54.000 -0.046 0.000 0.830 11 D CB -0.025 40.724 40.800 -0.086 0.000 0.959 11 D HN 0.455 nan 8.370 nan 0.000 0.452 12 H N -1.466 117.639 119.070 0.058 0.000 2.470 12 H HA -0.057 4.499 4.556 -0.000 0.000 0.289 12 H C 1.797 177.199 175.328 0.123 0.000 1.033 12 H CA 0.710 56.802 56.048 0.074 0.000 1.331 12 H CB -0.142 29.659 29.762 0.065 0.000 1.414 12 H HN 0.240 nan 8.280 nan 0.000 0.545 13 F N 1.500 121.490 119.950 0.067 0.000 2.149 13 F HA -0.066 4.461 4.527 -0.000 0.000 0.294 13 F C 2.095 177.898 175.800 0.006 0.000 1.095 13 F CA 0.873 58.891 58.000 0.031 0.000 1.276 13 F CB -0.559 38.440 39.000 -0.001 0.000 1.023 13 F HN -0.064 nan 8.300 nan 0.000 0.480 14 L N -0.055 121.061 121.223 -0.177 0.000 2.131 14 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 14 L C 0.302 177.052 176.870 -0.200 0.000 1.087 14 L CA 0.842 55.511 54.840 -0.285 0.000 0.767 14 L CB -0.428 41.552 42.059 -0.133 0.000 0.917 14 L HN 0.088 nan 8.230 nan 0.000 0.441 15 N N 0.055 118.675 118.700 -0.134 0.000 2.696 15 N HA 0.229 4.969 4.740 -0.000 0.000 0.308 15 N C -2.534 172.913 175.510 -0.105 0.000 1.915 15 N CA -0.991 51.984 53.050 -0.124 0.000 0.906 15 N CB 0.408 38.822 38.487 -0.122 0.000 1.284 15 N HN 0.074 nan 8.380 nan 0.000 0.488 16 P HA 0.049 nan 4.420 nan 0.000 0.265 16 P C -0.076 177.229 177.300 0.008 0.000 1.187 16 P CA 0.016 63.142 63.100 0.044 0.000 0.766 16 P CB 0.936 32.687 31.700 0.084 0.000 0.820 17 R N 2.313 122.870 120.500 0.095 0.000 2.500 17 R HA 0.302 4.642 4.340 -0.000 0.000 0.277 17 R C 0.785 177.115 176.300 0.051 0.000 1.026 17 R CA -0.394 55.740 56.100 0.057 0.000 1.058 17 R CB -0.262 30.102 30.300 0.108 0.000 1.078 17 R HN 0.459 nan 8.270 nan 0.000 0.509 18 N N -0.955 117.722 118.700 -0.038 0.000 2.735 18 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 18 N C -1.073 174.201 175.510 -0.394 0.000 1.083 18 N CA 0.578 53.569 53.050 -0.099 0.000 0.703 18 N CB -1.395 37.127 38.487 0.059 0.000 1.005 18 N HN 0.190 nan 8.380 nan 0.000 0.550 19 V N -0.218 119.398 119.914 -0.497 0.000 2.498 19 V HA 0.782 4.902 4.120 -0.000 0.000 0.279 19 V C 1.213 177.036 176.094 -0.452 0.000 1.048 19 V CA 0.828 62.672 62.300 -0.760 0.000 0.967 19 V CB 1.250 32.727 31.823 -0.577 0.000 0.988 19 V HN 0.702 nan 8.190 nan 0.000 0.473 20 G N 3.709 112.247 108.800 -0.437 0.000 2.339 20 G HA2 0.261 4.221 3.960 -0.000 0.000 0.275 20 G HA3 0.261 4.221 3.960 -0.000 0.000 0.275 20 G C -1.672 173.120 174.900 -0.180 0.000 1.323 20 G CA -0.345 44.605 45.100 -0.250 0.000 0.927 20 G HN 0.662 nan 8.290 nan 0.000 0.486 21 V N 0.932 120.782 119.914 -0.107 0.000 2.380 21 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 21 V C 0.020 176.094 176.094 -0.033 0.000 1.015 21 V CA -0.551 61.717 62.300 -0.053 0.000 0.834 21 V CB 1.154 32.959 31.823 -0.030 0.000 1.009 21 V HN 0.868 nan 8.190 nan 0.000 0.428 22 L N 4.129 125.342 121.223 -0.017 0.000 2.513 22 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 22 L C 0.545 177.421 176.870 0.010 0.000 1.187 22 L CA 0.663 55.502 54.840 -0.002 0.000 0.895 22 L CB 0.606 42.675 42.059 0.018 0.000 1.147 22 L HN 0.742 nan 8.230 nan 0.000 0.483 23 E N 3.403 123.606 120.200 0.005 0.000 2.383 23 E HA 0.098 4.448 4.350 -0.000 0.000 0.264 23 E C -0.039 176.574 176.600 0.020 0.000 1.050 23 E CA 0.258 56.664 56.400 0.010 0.000 0.896 23 E CB 0.426 30.128 29.700 0.003 0.000 0.982 23 E HN 0.646 nan 8.360 nan 0.000 0.424 24 D N 0.745 121.160 120.400 0.025 0.000 2.811 24 D HA -0.229 4.411 4.640 -0.000 0.000 0.231 24 D C -0.755 175.572 176.300 0.045 0.000 1.157 24 D CA 1.134 55.153 54.000 0.033 0.000 0.716 24 D CB -1.615 39.202 40.800 0.028 0.000 1.077 24 D HN 0.496 nan 8.370 nan 0.000 0.428 25 A N 1.099 123.949 122.820 0.051 0.000 2.407 25 A HA 0.407 4.727 4.320 -0.000 0.000 0.248 25 A C 1.262 178.898 177.584 0.087 0.000 1.082 25 A CA 0.080 52.158 52.037 0.069 0.000 0.785 25 A CB 0.386 19.429 19.000 0.072 0.000 1.020 25 A HN 0.290 nan 8.150 nan 0.000 0.489 26 N N 0.786 119.559 118.700 0.122 0.000 2.241 26 N HA 0.284 5.024 4.740 -0.000 0.000 0.238 26 N C -0.171 175.473 175.510 0.223 0.000 1.244 26 N CA 0.464 53.610 53.050 0.161 0.000 0.880 26 N CB 0.757 39.363 38.487 0.199 0.000 1.179 26 N HN 0.804 nan 8.380 nan 0.000 0.513 27 G N -0.198 108.710 108.800 0.181 0.000 2.734 27 G HA2 0.533 4.493 3.960 -0.000 0.000 0.293 27 G HA3 0.533 4.493 3.960 -0.000 0.000 0.293 27 G C -1.920 173.069 174.900 0.148 0.000 1.422 27 G CA -0.412 44.804 45.100 0.192 0.000 1.177 27 G HN 0.026 nan 8.290 nan 0.000 0.565 28 V N 0.861 120.857 119.914 0.136 0.000 2.686 28 V HA 0.934 5.053 4.120 -0.000 0.000 0.306 28 V C 0.448 176.623 176.094 0.134 0.000 1.065 28 V CA -0.254 62.127 62.300 0.136 0.000 0.894 28 V CB 1.855 33.744 31.823 0.110 0.000 1.004 28 V HN 1.182 nan 8.190 nan 0.000 0.424 29 G N 3.337 112.236 108.800 0.165 0.000 2.563 29 G HA2 0.763 4.723 3.960 -0.000 0.000 0.302 29 G HA3 0.763 4.723 3.960 -0.000 0.000 0.302 29 G C -1.355 173.649 174.900 0.174 0.000 1.301 29 G CA -0.598 44.585 45.100 0.139 0.000 0.965 29 G HN 0.825 nan 8.290 nan 0.000 0.480 30 Q N -0.357 119.522 119.800 0.133 0.000 2.280 30 Q HA 0.589 4.929 4.340 -0.000 0.000 0.259 30 Q C -1.598 174.468 176.000 0.110 0.000 0.964 30 Q CA -0.770 55.123 55.803 0.151 0.000 0.844 30 Q CB 1.252 30.071 28.738 0.134 0.000 1.334 30 Q HN 0.485 nan 8.270 nan 0.000 0.423 31 c N 1.582 120.255 118.600 0.121 0.000 2.707 31 c HA 1.036 5.606 4.570 -0.000 0.000 0.313 31 c C 0.268 174.417 174.090 0.098 0.000 1.209 31 c CA -0.294 56.087 56.329 0.087 0.000 1.635 31 c CB 1.549 44.097 42.510 0.063 0.000 2.206 31 c HN 1.019 nan 8.230 nan 0.000 0.485 32 G N 1.395 110.237 108.800 0.069 0.000 2.733 32 G HA2 0.558 4.518 3.960 -0.000 0.000 0.297 32 G HA3 0.558 4.518 3.960 -0.000 0.000 0.297 32 G C -1.732 173.195 174.900 0.046 0.000 1.422 32 G CA -0.156 44.982 45.100 0.063 0.000 0.942 32 G HN 0.618 nan 8.290 nan 0.000 0.510 33 N N 1.969 120.697 118.700 0.047 0.000 2.690 33 N HA 0.328 5.067 4.740 -0.000 0.000 0.255 33 N C -1.574 173.954 175.510 0.030 0.000 1.195 33 N CA -1.881 51.191 53.050 0.036 0.000 0.790 33 N CB 2.759 41.271 38.487 0.042 0.000 1.216 33 N HN 0.184 nan 8.380 nan 0.000 0.528 34 P HA -0.151 nan 4.420 nan 0.000 0.215 34 P C 1.129 178.438 177.300 0.014 0.000 1.153 34 P CA 1.057 64.163 63.100 0.010 0.000 0.853 34 P CB 0.360 32.059 31.700 -0.002 0.000 0.788 35 A N -0.073 122.755 122.820 0.014 0.000 1.892 35 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 35 A C 2.513 180.107 177.584 0.017 0.000 1.188 35 A CA 2.122 54.166 52.037 0.013 0.000 0.631 35 A CB -1.790 17.217 19.000 0.012 0.000 0.822 35 A HN 0.389 nan 8.150 nan 0.000 0.447 36 c N -0.625 117.989 118.600 0.023 0.000 2.576 36 c HA 0.424 4.994 4.570 -0.000 0.000 0.267 36 c C 1.854 175.966 174.090 0.037 0.000 1.364 36 c CA 0.605 56.950 56.329 0.028 0.000 1.723 36 c CB -1.917 40.613 42.510 0.033 0.000 1.778 36 c HN 1.394 nan 8.230 nan 0.000 0.572 37 G N 0.949 109.772 108.800 0.038 0.000 2.198 37 G HA2 0.013 3.973 3.960 -0.000 0.000 0.260 37 G HA3 0.013 3.973 3.960 -0.000 0.000 0.260 37 G C -0.001 174.946 174.900 0.078 0.000 1.025 37 G CA 0.494 45.624 45.100 0.049 0.000 0.769 37 G HN 1.352 nan 8.290 nan 0.000 0.507 38 A N -1.077 121.793 122.820 0.083 0.000 2.413 38 A HA 1.155 5.475 4.320 -0.000 0.000 0.307 38 A C 0.053 177.719 177.584 0.136 0.000 1.087 38 A CA 0.147 52.257 52.037 0.122 0.000 0.750 38 A CB 1.992 21.057 19.000 0.108 0.000 1.296 38 A HN 2.228 nan 8.150 nan 0.000 0.423 39 A N 1.208 124.156 122.820 0.214 0.000 2.594 39 A HA 0.787 5.107 4.320 -0.000 0.000 0.296 39 A C -1.051 176.744 177.584 0.350 0.000 1.061 39 A CA -0.348 51.830 52.037 0.235 0.000 0.689 39 A CB 1.083 20.177 19.000 0.157 0.000 1.280 39 A HN 0.868 nan 8.150 nan 0.000 0.406 40 M N 1.748 121.537 119.600 0.315 0.000 2.531 40 M HA 0.550 5.030 4.480 -0.000 0.000 0.286 40 M C -1.595 174.923 176.300 0.364 0.000 1.232 40 M CA -0.469 55.045 55.300 0.355 0.000 0.877 40 M CB 2.536 35.366 32.600 0.384 0.000 1.726 40 M HN 0.635 nan 8.290 nan 0.000 0.463 41 L N 2.441 123.868 121.223 0.341 0.000 2.406 41 L HA 0.586 4.926 4.340 -0.000 0.000 0.270 41 L C -2.000 175.036 176.870 0.276 0.000 0.982 41 L CA -0.374 54.646 54.840 0.301 0.000 0.843 41 L CB 1.127 43.324 42.059 0.231 0.000 1.225 41 L HN 0.599 nan 8.230 nan 0.000 0.412 42 F N 1.938 121.973 119.950 0.142 0.000 2.443 42 F HA 0.558 5.084 4.527 -0.000 0.000 0.335 42 F C 0.521 176.386 175.800 0.108 0.000 1.104 42 F CA -0.374 57.712 58.000 0.143 0.000 1.013 42 F CB 2.330 41.394 39.000 0.106 0.000 1.136 42 F HN 0.380 nan 8.300 nan 0.000 0.470 43 T N 3.018 117.703 114.554 0.219 0.000 2.840 43 T HA 0.772 5.122 4.350 -0.000 0.000 0.287 43 T C -0.611 174.176 174.700 0.145 0.000 0.991 43 T CA -0.665 61.527 62.100 0.153 0.000 0.964 43 T CB 0.925 69.844 68.868 0.085 0.000 0.954 43 T HN 0.554 nan 8.240 nan 0.000 0.438 44 I N -0.669 119.984 120.570 0.138 0.000 2.846 44 I HA 0.780 4.950 4.170 -0.000 0.000 0.307 44 I C -0.803 175.353 176.117 0.065 0.000 1.053 44 I CA -1.397 59.963 61.300 0.101 0.000 1.050 44 I CB 2.520 40.574 38.000 0.090 0.000 1.239 44 I HN 0.582 nan 8.210 nan 0.000 0.439 45 K N 3.959 124.379 120.400 0.033 0.000 2.559 45 K HA 0.613 4.933 4.320 -0.000 0.000 0.249 45 K C -1.815 174.767 176.600 -0.030 0.000 0.958 45 K CA -0.511 55.791 56.287 0.025 0.000 0.901 45 K CB 1.771 34.290 32.500 0.030 0.000 1.124 45 K HN 0.632 nan 8.250 nan 0.000 0.437 46 V N 3.869 123.732 119.914 -0.085 0.000 2.435 46 V HA 0.223 4.343 4.120 -0.000 0.000 0.290 46 V C 0.061 176.126 176.094 -0.048 0.000 1.030 46 V CA -1.145 61.019 62.300 -0.226 0.000 0.881 46 V CB 1.483 32.791 31.823 -0.859 0.000 0.983 46 V HN 0.762 nan 8.190 nan 0.000 0.445 47 N N 5.952 124.635 118.700 -0.029 0.000 2.431 47 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 47 N C -1.841 173.733 175.510 0.107 0.000 1.184 47 N CA -1.357 51.718 53.050 0.042 0.000 0.943 47 N CB 1.947 40.446 38.487 0.020 0.000 1.080 47 N HN 0.274 nan 8.380 nan 0.000 0.477 48 P HA -0.110 nan 4.420 nan 0.000 0.218 48 P C 0.653 178.032 177.300 0.131 0.000 1.148 48 P CA 1.333 64.556 63.100 0.206 0.000 0.822 48 P CB 0.420 32.198 31.700 0.130 0.000 0.784 49 E N -0.421 119.829 120.200 0.083 0.000 2.015 49 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 49 E C 1.482 178.113 176.600 0.053 0.000 0.991 49 E CA 1.435 57.868 56.400 0.056 0.000 0.802 49 E CB -0.490 29.232 29.700 0.038 0.000 0.759 49 E HN 0.528 nan 8.360 nan 0.000 0.447 50 N N -0.471 118.256 118.700 0.045 0.000 2.205 50 N HA -0.021 4.719 4.740 -0.000 0.000 0.201 50 N C -0.456 175.071 175.510 0.029 0.000 1.128 50 N CA 0.184 53.253 53.050 0.031 0.000 0.867 50 N CB 0.611 39.107 38.487 0.015 0.000 0.996 50 N HN -0.169 nan 8.380 nan 0.000 0.503 51 D N 0.201 120.627 120.400 0.044 0.000 3.012 51 D HA -0.123 4.517 4.640 -0.000 0.000 0.222 51 D C -0.844 175.419 176.300 -0.061 0.000 1.167 51 D CA 0.488 54.491 54.000 0.004 0.000 0.854 51 D CB -1.253 39.575 40.800 0.047 0.000 1.107 51 D HN 0.180 nan 8.370 nan 0.000 0.421 52 V N 1.292 121.178 119.914 -0.046 0.000 2.432 52 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 52 V C 1.258 177.311 176.094 -0.069 0.000 1.043 52 V CA -0.566 61.706 62.300 -0.046 0.000 0.925 52 V CB 1.471 33.279 31.823 -0.026 0.000 0.985 52 V HN 0.059 nan 8.190 nan 0.000 0.466 53 I N 5.182 125.717 120.570 -0.059 0.000 2.471 53 I HA 0.080 4.250 4.170 -0.000 0.000 0.294 53 I C 1.328 177.435 176.117 -0.018 0.000 1.123 53 I CA 0.246 61.516 61.300 -0.050 0.000 1.336 53 I CB 0.204 38.198 38.000 -0.010 0.000 1.430 53 I HN 0.767 nan 8.210 nan 0.000 0.533 54 E N 3.211 123.400 120.200 -0.018 0.000 2.152 54 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 54 E C 0.083 176.689 176.600 0.010 0.000 0.983 54 E CA 0.753 57.151 56.400 -0.003 0.000 0.818 54 E CB 0.265 29.965 29.700 0.000 0.000 0.758 54 E HN 0.582 nan 8.360 nan 0.000 0.467 55 D N -1.129 119.282 120.400 0.018 0.000 2.653 55 D HA 0.353 4.993 4.640 -0.000 0.000 0.258 55 D C -1.889 174.441 176.300 0.051 0.000 1.252 55 D CA -0.516 53.503 54.000 0.031 0.000 0.777 55 D CB 2.448 43.260 40.800 0.021 0.000 1.339 55 D HN -0.110 nan 8.370 nan 0.000 0.422 56 V N 1.079 121.032 119.914 0.065 0.000 3.098 56 V HA 0.765 4.885 4.120 -0.000 0.000 0.294 56 V C -1.892 174.243 176.094 0.068 0.000 1.351 56 V CA -0.497 61.864 62.300 0.102 0.000 0.999 56 V CB 2.127 34.054 31.823 0.173 0.000 1.104 56 V HN 0.588 nan 8.190 nan 0.000 0.438 57 R N 3.820 124.342 120.500 0.036 0.000 2.774 57 R HA 0.707 5.047 4.340 -0.000 0.000 0.272 57 R C -1.606 174.595 176.300 -0.165 0.000 1.000 57 R CA -0.322 55.727 56.100 -0.084 0.000 0.906 57 R CB 2.122 32.354 30.300 -0.113 0.000 1.227 57 R HN 0.872 nan 8.270 nan 0.000 0.468 58 F N -1.403 118.295 119.950 -0.420 0.000 2.645 58 F HA 0.689 5.216 4.527 -0.000 0.000 0.310 58 F C -1.149 174.442 175.800 -0.349 0.000 1.102 58 F CA -1.087 56.537 58.000 -0.626 0.000 0.952 58 F CB 1.591 39.775 39.000 -1.360 0.000 1.326 58 F HN -0.021 nan 8.300 nan 0.000 0.456 59 K N 1.544 121.881 120.400 -0.105 0.000 2.375 59 K HA 0.731 5.051 4.320 -0.000 0.000 0.249 59 K C -1.250 175.337 176.600 -0.021 0.000 0.942 59 K CA -0.748 55.434 56.287 -0.175 0.000 0.806 59 K CB 2.381 34.772 32.500 -0.182 0.000 1.227 59 K HN 0.927 nan 8.250 nan 0.000 0.430 60 T N 0.987 115.439 114.554 -0.170 0.000 2.906 60 T HA 0.714 5.064 4.350 -0.000 0.000 0.295 60 T C -0.977 173.504 174.700 -0.365 0.000 1.075 60 T CA -0.602 61.462 62.100 -0.059 0.000 1.005 60 T CB 0.810 69.755 68.868 0.128 0.000 1.136 60 T HN 0.305 nan 8.240 nan 0.000 0.498 61 F N 0.429 120.435 119.950 0.094 0.000 2.569 61 F HA 0.689 5.216 4.527 -0.000 0.000 0.312 61 F C 0.846 176.689 175.800 0.072 0.000 1.109 61 F CA -0.109 57.932 58.000 0.069 0.000 0.919 61 F CB 2.122 41.157 39.000 0.058 0.000 1.211 61 F HN 1.080 nan 8.300 nan 0.000 0.446 62 G N 0.161 109.098 108.800 0.228 0.000 2.627 62 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 62 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 62 G C -0.376 174.598 174.900 0.124 0.000 1.331 62 G CA -0.870 44.324 45.100 0.157 0.000 0.891 62 G HN 1.217 nan 8.290 nan 0.000 0.539 63 C N 1.655 121.017 119.300 0.102 0.000 1.050 63 C HA 0.245 4.705 4.460 -0.000 0.000 0.507 63 C C 2.217 177.274 174.990 0.112 0.000 1.340 63 C CA 1.379 60.450 59.018 0.089 0.000 1.842 63 C CB -1.298 26.484 27.740 0.070 0.000 3.324 63 C HN 2.210 nan 8.230 nan 0.000 0.583 64 G N 4.365 113.246 108.800 0.134 0.000 2.443 64 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.219 64 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.219 64 G C 1.653 176.710 174.900 0.261 0.000 1.131 64 G CA 0.927 46.156 45.100 0.214 0.000 0.775 64 G HN 1.127 nan 8.290 nan 0.000 0.547 65 S N 1.345 117.108 115.700 0.104 0.000 2.383 65 S HA 0.029 4.499 4.470 -0.000 0.000 0.229 65 S C 2.564 177.195 174.600 0.052 0.000 1.030 65 S CA 1.455 59.639 58.200 -0.026 0.000 1.002 65 S CB -0.532 62.598 63.200 -0.117 0.000 0.829 65 S HN 0.595 nan 8.310 nan 0.000 0.467 66 A N 1.394 124.258 122.820 0.073 0.000 2.076 66 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 66 A C 2.103 179.735 177.584 0.080 0.000 1.160 66 A CA 1.232 53.307 52.037 0.064 0.000 0.653 66 A CB -0.846 18.198 19.000 0.073 0.000 0.801 66 A HN 0.646 nan 8.150 nan 0.000 0.455 67 I N -0.780 119.888 120.570 0.163 0.000 2.394 67 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 67 I C 2.651 178.892 176.117 0.205 0.000 1.136 67 I CA 1.056 62.491 61.300 0.224 0.000 1.425 67 I CB -0.107 38.065 38.000 0.287 0.000 1.079 67 I HN 0.366 nan 8.210 nan 0.000 0.425 68 A N -0.050 122.889 122.820 0.199 0.000 1.902 68 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 68 A C 2.279 179.872 177.584 0.015 0.000 1.181 68 A CA 1.941 54.079 52.037 0.169 0.000 0.623 68 A CB -0.975 18.106 19.000 0.135 0.000 0.818 68 A HN 0.319 nan 8.150 nan 0.000 0.443 69 V N -0.205 119.676 119.914 -0.054 0.000 2.343 69 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 69 V C 2.735 178.781 176.094 -0.080 0.000 1.051 69 V CA 2.336 64.568 62.300 -0.114 0.000 1.036 69 V CB -0.764 31.016 31.823 -0.072 0.000 0.654 69 V HN 0.546 nan 8.190 nan 0.000 0.451 70 S N -0.510 115.115 115.700 -0.125 0.000 2.406 70 S HA -0.164 4.305 4.470 -0.000 0.000 0.228 70 S C 2.214 176.693 174.600 -0.201 0.000 1.020 70 S CA 1.459 59.477 58.200 -0.303 0.000 0.965 70 S CB -0.275 62.390 63.200 -0.893 0.000 0.798 70 S HN 0.603 nan 8.310 nan 0.000 0.488 71 S N 1.470 117.193 115.700 0.038 0.000 2.359 71 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 71 S C 1.951 176.666 174.600 0.190 0.000 1.035 71 S CA 1.565 59.952 58.200 0.311 0.000 1.018 71 S CB -0.331 63.129 63.200 0.434 0.000 0.876 71 S HN 0.391 nan 8.310 nan 0.000 0.448 72 M N 1.318 120.876 119.600 -0.071 0.000 2.099 72 M HA 0.069 4.549 4.480 -0.000 0.000 0.262 72 M C 1.840 178.106 176.300 -0.056 0.000 1.067 72 M CA 1.379 56.520 55.300 -0.263 0.000 1.124 72 M CB -0.941 31.393 32.600 -0.444 0.000 1.353 72 M HN 0.433 nan 8.290 nan 0.000 0.410 73 L N -0.011 121.190 121.223 -0.036 0.000 2.042 73 L HA -0.178 4.161 4.340 -0.000 0.000 0.210 73 L C 2.322 179.239 176.870 0.079 0.000 1.076 73 L CA 2.744 57.584 54.840 -0.000 0.000 0.749 73 L CB -1.508 40.531 42.059 -0.032 0.000 0.893 73 L HN 0.650 nan 8.230 nan 0.000 0.432 74 T N -4.119 110.516 114.554 0.136 0.000 2.867 74 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 74 T C 1.758 176.551 174.700 0.155 0.000 1.057 74 T CA 1.118 63.334 62.100 0.194 0.000 1.136 74 T CB -0.514 68.516 68.868 0.269 0.000 0.874 74 T HN 0.460 nan 8.240 nan 0.000 0.466 75 E N 0.960 121.246 120.200 0.143 0.000 2.072 75 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 75 E C 2.222 178.889 176.600 0.111 0.000 0.985 75 E CA 1.150 57.627 56.400 0.129 0.000 0.801 75 E CB -0.280 29.513 29.700 0.155 0.000 0.750 75 E HN 0.600 nan 8.360 nan 0.000 0.452 76 M N 0.382 120.053 119.600 0.119 0.000 2.159 76 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 76 M C 2.470 178.921 176.300 0.252 0.000 1.063 76 M CA 1.299 56.701 55.300 0.170 0.000 1.110 76 M CB -0.165 32.540 32.600 0.175 0.000 1.374 76 M HN 0.062 nan 8.290 nan 0.000 0.411 77 V N -2.456 117.594 119.914 0.227 0.000 3.174 77 V HA 0.078 4.198 4.120 -0.000 0.000 0.254 77 V C 1.002 177.172 176.094 0.126 0.000 1.120 77 V CA 0.197 62.645 62.300 0.247 0.000 1.114 77 V CB -0.731 31.212 31.823 0.200 0.000 0.756 77 V HN 0.235 nan 8.190 nan 0.000 0.467 78 K N 1.248 121.706 120.400 0.097 0.000 2.489 78 K HA 0.314 4.634 4.320 -0.000 0.000 0.278 78 K C 1.238 177.851 176.600 0.020 0.000 1.000 78 K CA 1.096 57.418 56.287 0.059 0.000 1.012 78 K CB 0.151 32.688 32.500 0.061 0.000 0.903 78 K HN 0.804 nan 8.250 nan 0.000 0.485 79 G N 2.912 111.714 108.800 0.003 0.000 2.179 79 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.260 79 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.260 79 G C -0.335 174.534 174.900 -0.050 0.000 0.977 79 G CA 0.530 45.617 45.100 -0.022 0.000 0.641 79 G HN 0.591 nan 8.290 nan 0.000 0.533 80 K N 0.703 121.073 120.400 -0.049 0.000 2.350 80 K HA 0.578 4.898 4.320 -0.000 0.000 0.241 80 K C -2.711 173.881 176.600 -0.013 0.000 0.994 80 K CA -2.134 54.102 56.287 -0.085 0.000 0.839 80 K CB 2.713 35.070 32.500 -0.238 0.000 1.244 80 K HN 0.003 nan 8.250 nan 0.000 0.443 81 P HA 0.051 nan 4.420 nan 0.000 0.275 81 P C 0.918 178.252 177.300 0.056 0.000 1.228 81 P CA -0.144 62.966 63.100 0.017 0.000 0.786 81 P CB 0.402 32.113 31.700 0.019 0.000 0.927 82 I N -0.416 120.156 120.570 0.004 0.000 2.502 82 I HA -0.337 3.833 4.170 -0.000 0.000 0.258 82 I C 1.506 177.634 176.117 0.017 0.000 1.172 82 I CA 1.520 62.820 61.300 -0.001 0.000 1.430 82 I CB -0.889 37.079 38.000 -0.053 0.000 1.086 82 I HN 0.152 nan 8.210 nan 0.000 0.440 83 Q N 0.820 120.640 119.800 0.034 0.000 2.050 83 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 83 Q C 2.065 178.089 176.000 0.041 0.000 0.980 83 Q CA 2.269 58.084 55.803 0.021 0.000 0.840 83 Q CB -0.896 27.862 28.738 0.033 0.000 0.898 83 Q HN 0.761 nan 8.270 nan 0.000 0.424 84 Y N 0.753 121.034 120.300 -0.031 0.000 2.053 84 Y HA -0.299 4.251 4.550 -0.000 0.000 0.277 84 Y C 2.171 178.060 175.900 -0.017 0.000 1.159 84 Y CA 1.848 59.935 58.100 -0.022 0.000 1.125 84 Y CB -0.791 37.660 38.460 -0.015 0.000 0.969 84 Y HN 0.092 nan 8.280 nan 0.000 0.492 85 A N 0.456 123.280 122.820 0.007 0.000 1.917 85 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 85 A C 2.361 179.919 177.584 -0.044 0.000 1.182 85 A CA 2.110 54.112 52.037 -0.059 0.000 0.633 85 A CB -1.312 17.723 19.000 0.059 0.000 0.819 85 A HN 0.604 nan 8.150 nan 0.000 0.448 86 L N -0.232 120.919 121.223 -0.121 0.000 2.131 86 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 86 L C 2.511 179.198 176.870 -0.306 0.000 1.092 86 L CA 1.453 56.065 54.840 -0.380 0.000 0.759 86 L CB -0.489 41.386 42.059 -0.306 0.000 0.903 86 L HN 0.581 nan 8.230 nan 0.000 0.435 87 N N 0.357 118.942 118.700 -0.192 0.000 2.446 87 N HA -0.072 4.668 4.740 -0.000 0.000 0.179 87 N C 0.771 176.174 175.510 -0.178 0.000 1.054 87 N CA -0.063 52.889 53.050 -0.162 0.000 0.905 87 N CB 0.242 38.656 38.487 -0.122 0.000 0.973 87 N HN 0.064 nan 8.380 nan 0.000 0.448 88 L N 1.920 122.995 121.223 -0.245 0.000 2.483 88 L HA 0.062 4.402 4.340 -0.000 0.000 0.276 88 L C 0.546 177.313 176.870 -0.172 0.000 1.213 88 L CA 0.588 55.264 54.840 -0.275 0.000 0.843 88 L CB 0.897 42.733 42.059 -0.371 0.000 1.107 88 L HN 0.170 nan 8.230 nan 0.000 0.487 89 T N -0.051 114.403 114.554 -0.166 0.000 2.916 89 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 89 T C 0.985 175.612 174.700 -0.122 0.000 1.064 89 T CA -0.423 61.588 62.100 -0.148 0.000 1.011 89 T CB 0.434 69.265 68.868 -0.063 0.000 1.152 89 T HN 0.454 nan 8.240 nan 0.000 0.510 90 Y N 0.775 121.066 120.300 -0.014 0.000 2.274 90 Y HA -0.017 4.533 4.550 -0.000 0.000 0.290 90 Y C 3.134 179.102 175.900 0.113 0.000 1.145 90 Y CA 1.681 59.823 58.100 0.069 0.000 1.203 90 Y CB -0.526 37.953 38.460 0.032 0.000 0.984 90 Y HN 0.866 nan 8.280 nan 0.000 0.533 91 K N 0.201 120.685 120.400 0.140 0.000 2.152 91 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 91 K C 1.448 178.102 176.600 0.091 0.000 1.048 91 K CA 2.086 58.411 56.287 0.064 0.000 0.933 91 K CB -0.873 31.625 32.500 -0.003 0.000 0.721 91 K HN 0.323 nan 8.250 nan 0.000 0.447 92 D N 0.312 120.746 120.400 0.056 0.000 2.123 92 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 92 D C 1.886 178.219 176.300 0.054 0.000 0.976 92 D CA 1.044 55.059 54.000 0.026 0.000 0.831 92 D CB 0.022 40.798 40.800 -0.040 0.000 0.974 92 D HN 0.369 nan 8.370 nan 0.000 0.469 93 I N 0.221 120.849 120.570 0.096 0.000 2.202 93 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 93 I C 2.259 178.413 176.117 0.062 0.000 1.091 93 I CA 0.865 62.206 61.300 0.068 0.000 1.368 93 I CB -1.280 36.778 38.000 0.096 0.000 1.058 93 I HN -0.080 nan 8.210 nan 0.000 0.410 94 F N 1.738 121.695 119.950 0.011 0.000 2.126 94 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 94 F C 2.625 178.360 175.800 -0.108 0.000 1.096 94 F CA 1.401 59.387 58.000 -0.024 0.000 1.255 94 F CB -0.587 38.397 39.000 -0.027 0.000 0.997 94 F HN 0.206 nan 8.300 nan 0.000 0.479 95 E N -0.510 119.745 120.200 0.092 0.000 2.150 95 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 95 E C 1.937 178.522 176.600 -0.026 0.000 0.985 95 E CA 1.130 57.524 56.400 -0.010 0.000 0.814 95 E CB -0.180 29.522 29.700 0.004 0.000 0.752 95 E HN 0.278 nan 8.360 nan 0.000 0.466 96 E N 1.042 121.239 120.200 -0.006 0.000 2.204 96 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 96 E C 1.753 178.337 176.600 -0.027 0.000 0.989 96 E CA 0.631 57.024 56.400 -0.010 0.000 0.824 96 E CB -0.025 29.670 29.700 -0.008 0.000 0.756 96 E HN 0.206 nan 8.360 nan 0.000 0.477 97 L N -1.561 119.632 121.223 -0.050 0.000 2.395 97 L HA 0.147 4.487 4.340 -0.000 0.000 0.218 97 L C 1.476 178.383 176.870 0.062 0.000 1.130 97 L CA 0.686 55.528 54.840 0.003 0.000 0.826 97 L CB 0.046 42.111 42.059 0.009 0.000 0.941 97 L HN 0.457 nan 8.230 nan 0.000 0.451 98 G N -0.836 107.898 108.800 -0.111 0.000 2.184 98 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.206 98 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.206 98 G C 0.425 174.945 174.900 -0.634 0.000 0.995 98 G CA -0.298 44.688 45.100 -0.190 0.000 0.651 98 G HN 0.491 nan 8.290 nan 0.000 0.511 99 G N -0.707 107.470 108.800 -1.039 0.000 2.531 99 G HA2 0.679 4.639 3.960 -0.000 0.000 0.313 99 G HA3 0.679 4.639 3.960 -0.000 0.000 0.313 99 G C 0.227 174.901 174.900 -0.376 0.000 1.238 99 G CA -0.978 43.367 45.100 -1.258 0.000 0.994 99 G HN 0.553 nan 8.290 nan 0.000 0.493 100 L N 1.565 122.663 121.223 -0.209 0.000 2.417 100 L HA 0.268 4.608 4.340 -0.000 0.000 0.268 100 L C -1.569 175.256 176.870 -0.075 0.000 1.158 100 L CA -1.504 53.279 54.840 -0.095 0.000 0.819 100 L CB 1.355 43.381 42.059 -0.055 0.000 1.112 100 L HN 0.330 nan 8.230 nan 0.000 0.458 101 P HA 0.112 nan 4.420 nan 0.000 0.270 101 P C -2.429 174.752 177.300 -0.198 0.000 1.242 101 P CA -1.032 62.001 63.100 -0.112 0.000 0.768 101 P CB 0.016 31.675 31.700 -0.067 0.000 0.820 102 P HA 0.025 nan 4.420 nan 0.000 0.267 102 P C 1.214 178.356 177.300 -0.263 0.000 1.200 102 P CA 0.194 63.061 63.100 -0.389 0.000 0.772 102 P CB 0.639 31.912 31.700 -0.711 0.000 0.855 103 Q N 2.993 122.675 119.800 -0.197 0.000 2.049 103 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 103 Q C 1.104 176.999 176.000 -0.174 0.000 0.971 103 Q CA 1.437 57.154 55.803 -0.144 0.000 0.833 103 Q CB -0.090 28.591 28.738 -0.095 0.000 0.896 103 Q HN 0.553 nan 8.270 nan 0.000 0.434 104 K N 0.401 120.649 120.400 -0.253 0.000 2.565 104 K HA 0.432 4.752 4.320 -0.000 0.000 0.249 104 K C -1.458 174.790 176.600 -0.587 0.000 0.958 104 K CA -0.718 55.375 56.287 -0.324 0.000 0.806 104 K CB 1.435 33.788 32.500 -0.245 0.000 1.194 104 K HN 0.266 nan 8.250 nan 0.000 0.434 105 I N 5.374 125.664 120.570 -0.466 0.000 2.471 105 I HA 0.104 4.274 4.170 -0.000 0.000 0.286 105 I C 0.879 176.702 176.117 -0.489 0.000 1.079 105 I CA -0.085 60.903 61.300 -0.520 0.000 1.398 105 I CB 0.153 37.885 38.000 -0.447 0.000 1.403 105 I HN 0.499 nan 8.210 nan 0.000 0.530 106 H N 4.935 123.917 119.070 -0.148 0.000 2.499 106 H HA 0.103 4.659 4.556 -0.000 0.000 0.352 106 H C 1.406 176.687 175.328 -0.079 0.000 1.237 106 H CA -0.662 55.332 56.048 -0.090 0.000 1.343 106 H CB 0.995 30.717 29.762 -0.067 0.000 1.578 106 H HN 0.838 nan 8.280 nan 0.000 0.577 107 c N -0.509 118.152 118.600 0.102 0.000 2.400 107 c HA -0.129 4.441 4.570 -0.000 0.000 0.291 107 c C 2.288 176.401 174.090 0.039 0.000 1.372 107 c CA 0.990 57.348 56.329 0.050 0.000 1.800 107 c CB -1.542 40.997 42.510 0.048 0.000 1.869 107 c HN 0.746 nan 8.230 nan 0.000 0.533 108 T N 0.876 115.456 114.554 0.042 0.000 2.995 108 T HA -0.008 4.342 4.350 -0.000 0.000 0.269 108 T C 0.314 175.031 174.700 0.028 0.000 1.091 108 T CA 1.079 63.203 62.100 0.040 0.000 1.128 108 T CB -0.531 68.363 68.868 0.044 0.000 0.891 108 T HN 0.720 nan 8.240 nan 0.000 0.492 109 N N 1.302 119.986 118.700 -0.027 0.000 2.419 109 N HA 0.443 5.183 4.740 -0.000 0.000 0.277 109 N C -0.360 175.179 175.510 0.048 0.000 1.006 109 N CA -0.391 52.632 53.050 -0.044 0.000 0.923 109 N CB 1.326 39.627 38.487 -0.310 0.000 1.140 109 N HN 0.025 nan 8.380 nan 0.000 0.488 110 L N -0.658 120.648 121.223 0.139 0.000 3.573 110 L HA 0.534 4.874 4.340 -0.000 0.000 0.335 110 L C 1.189 178.106 176.870 0.079 0.000 1.321 110 L CA -0.356 54.567 54.840 0.138 0.000 1.009 110 L CB -0.060 42.054 42.059 0.092 0.000 1.417 110 L HN 0.522 nan 8.230 nan 0.000 0.619 111 G N 0.474 109.341 108.800 0.112 0.000 2.403 111 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 111 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 111 G C 1.230 175.878 174.900 -0.420 0.000 1.154 111 G CA 0.992 46.076 45.100 -0.027 0.000 0.784 111 G HN 0.296 nan 8.290 nan 0.000 0.538 112 L N 1.367 122.373 121.223 -0.362 0.000 2.056 112 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 112 L C 2.834 179.201 176.870 -0.839 0.000 1.078 112 L CA 2.172 56.565 54.840 -0.746 0.000 0.749 112 L CB -0.493 40.885 42.059 -1.134 0.000 0.901 112 L HN 0.403 nan 8.230 nan 0.000 0.433 113 E N -1.867 118.053 120.200 -0.466 0.000 2.150 113 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 113 E C 1.884 178.325 176.600 -0.263 0.000 0.985 113 E CA 1.619 57.838 56.400 -0.302 0.000 0.814 113 E CB -1.073 28.575 29.700 -0.086 0.000 0.752 113 E HN 0.446 nan 8.360 nan 0.000 0.466 114 T N 2.042 116.405 114.554 -0.319 0.000 2.821 114 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 114 T C 1.839 176.247 174.700 -0.487 0.000 1.046 114 T CA 1.053 62.983 62.100 -0.284 0.000 1.139 114 T CB -0.247 68.536 68.868 -0.141 0.000 0.871 114 T HN 0.057 nan 8.240 nan 0.000 0.454 115 L N 0.885 121.568 121.223 -0.899 0.000 2.046 115 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 115 L C 2.175 178.928 176.870 -0.195 0.000 1.077 115 L CA 1.835 56.246 54.840 -0.714 0.000 0.747 115 L CB -0.812 40.806 42.059 -0.736 0.000 0.896 115 L HN 0.414 nan 8.230 nan 0.000 0.432 116 H N -1.984 116.938 119.070 -0.247 0.000 2.353 116 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 116 H C 2.225 177.506 175.328 -0.077 0.000 1.090 116 H CA 1.101 57.066 56.048 -0.140 0.000 1.327 116 H CB 0.072 29.752 29.762 -0.136 0.000 1.383 116 H HN 0.244 nan 8.280 nan 0.000 0.508 117 V N 0.968 120.912 119.914 0.050 0.000 2.407 117 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 117 V C 2.614 178.745 176.094 0.061 0.000 1.055 117 V CA 1.538 63.865 62.300 0.045 0.000 1.049 117 V CB -0.709 31.133 31.823 0.031 0.000 0.662 117 V HN 0.526 nan 8.190 nan 0.000 0.455 118 A N -0.216 122.637 122.820 0.054 0.000 1.930 118 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 118 A C 2.148 179.802 177.584 0.117 0.000 1.175 118 A CA 1.705 53.801 52.037 0.100 0.000 0.627 118 A CB -0.456 18.619 19.000 0.126 0.000 0.815 118 A HN 0.516 nan 8.150 nan 0.000 0.443 119 I N -0.622 120.003 120.570 0.092 0.000 2.315 119 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 119 I C 2.501 178.711 176.117 0.155 0.000 1.117 119 I CA 1.635 63.000 61.300 0.108 0.000 1.404 119 I CB -0.230 37.800 38.000 0.050 0.000 1.071 119 I HN 0.375 nan 8.210 nan 0.000 0.419 120 K N 1.077 121.535 120.400 0.097 0.000 2.097 120 K HA -0.280 4.040 4.320 -0.000 0.000 0.206 120 K C 1.742 178.393 176.600 0.085 0.000 1.049 120 K CA 2.193 58.524 56.287 0.075 0.000 0.933 120 K CB -0.108 32.420 32.500 0.046 0.000 0.717 120 K HN 0.201 nan 8.250 nan 0.000 0.442 121 D N -0.514 119.947 120.400 0.101 0.000 2.117 121 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 121 D C 1.890 178.255 176.300 0.109 0.000 0.982 121 D CA 1.126 55.181 54.000 0.091 0.000 0.828 121 D CB -0.184 40.676 40.800 0.100 0.000 0.967 121 D HN 0.375 nan 8.370 nan 0.000 0.464 122 Y N 0.353 120.672 120.300 0.031 0.000 2.097 122 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 122 Y C 1.789 177.701 175.900 0.020 0.000 1.152 122 Y CA 1.306 59.423 58.100 0.029 0.000 1.136 122 Y CB -0.459 38.022 38.460 0.034 0.000 0.975 122 Y HN -0.018 nan 8.280 nan 0.000 0.498 123 L N 0.131 121.343 121.223 -0.018 0.000 1.956 123 L HA -0.318 4.022 4.340 -0.000 0.000 0.216 123 L C 2.495 179.275 176.870 -0.149 0.000 1.073 123 L CA 1.981 56.742 54.840 -0.131 0.000 0.762 123 L CB -1.497 40.584 42.059 0.036 0.000 0.889 123 L HN 0.376 nan 8.230 nan 0.000 0.433 124 M N -0.573 118.991 119.600 -0.060 0.000 2.116 124 M HA -0.278 4.202 4.480 -0.000 0.000 0.255 124 M C 2.012 178.267 176.300 -0.076 0.000 1.075 124 M CA 1.701 56.971 55.300 -0.049 0.000 1.087 124 M CB -1.139 31.452 32.600 -0.014 0.000 1.340 124 M HN 0.261 nan 8.290 nan 0.000 0.402 125 K N -0.511 119.830 120.400 -0.098 0.000 2.525 125 K HA -0.059 4.260 4.320 -0.000 0.000 0.192 125 K C 1.646 178.149 176.600 -0.161 0.000 1.029 125 K CA 0.373 56.601 56.287 -0.099 0.000 1.029 125 K CB 0.148 32.611 32.500 -0.061 0.000 0.814 125 K HN 0.357 nan 8.250 nan 0.000 0.503 126 Q N -0.861 118.791 119.800 -0.246 0.000 2.282 126 Q HA 0.091 4.431 4.340 -0.000 0.000 0.206 126 Q C 1.162 177.075 176.000 -0.146 0.000 0.878 126 Q CA 0.626 56.272 55.803 -0.262 0.000 0.944 126 Q CB 1.434 29.899 28.738 -0.454 0.000 1.100 126 Q HN 0.493 nan 8.270 nan 0.000 0.509 127 G N 1.727 110.461 108.800 -0.111 0.000 2.253 127 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.251 127 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.251 127 G C 0.467 175.331 174.900 -0.060 0.000 0.998 127 G CA 0.099 45.158 45.100 -0.068 0.000 0.621 127 G HN 0.346 nan 8.290 nan 0.000 0.524 128 R N 1.066 121.519 120.500 -0.077 0.000 4.886 128 R HA 0.362 4.702 4.340 -0.000 0.000 0.181 128 R C 1.741 178.019 176.300 -0.037 0.000 1.989 128 R CA 0.191 56.260 56.100 -0.052 0.000 1.623 128 R CB -0.035 30.231 30.300 -0.056 0.000 1.383 128 R HN 0.297 nan 8.270 nan 0.000 0.847 129 V N 0.819 120.714 119.914 -0.031 0.000 2.720 129 V HA -0.269 3.851 4.120 -0.000 0.000 0.256 129 V C 2.807 178.892 176.094 -0.014 0.000 1.082 129 V CA 2.320 64.608 62.300 -0.021 0.000 1.101 129 V CB -0.865 30.947 31.823 -0.018 0.000 0.693 129 V HN 0.743 nan 8.190 nan 0.000 0.479 130 E N 0.769 120.961 120.200 -0.013 0.000 2.015 130 E HA -0.286 4.064 4.350 -0.000 0.000 0.191 130 E C 1.986 178.581 176.600 -0.008 0.000 0.991 130 E CA 1.540 57.934 56.400 -0.010 0.000 0.802 130 E CB -0.702 28.993 29.700 -0.009 0.000 0.759 130 E HN 0.804 nan 8.360 nan 0.000 0.447 131 E N 0.243 120.439 120.200 -0.006 0.000 2.058 131 E HA -0.094 4.255 4.350 -0.000 0.000 0.194 131 E C 2.507 179.105 176.600 -0.002 0.000 0.997 131 E CA 0.957 57.356 56.400 -0.002 0.000 0.801 131 E CB -0.288 29.418 29.700 0.010 0.000 0.746 131 E HN 0.516 nan 8.360 nan 0.000 0.450 132 A N 1.800 124.620 122.820 0.001 0.000 1.908 132 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 132 A C 2.379 179.961 177.584 -0.003 0.000 1.181 132 A CA 2.059 54.099 52.037 0.004 0.000 0.627 132 A CB -0.799 18.204 19.000 0.004 0.000 0.818 132 A HN 0.348 nan 8.150 nan 0.000 0.445 133 S N -0.339 115.358 115.700 -0.006 0.000 2.440 133 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 133 S C 1.954 176.547 174.600 -0.011 0.000 1.010 133 S CA 1.847 60.043 58.200 -0.006 0.000 0.972 133 S CB -0.702 62.494 63.200 -0.007 0.000 0.774 133 S HN 0.817 nan 8.310 nan 0.000 0.501 134 K N 1.478 121.869 120.400 -0.016 0.000 2.148 134 K HA 0.298 4.618 4.320 -0.000 0.000 0.204 134 K C 0.995 177.575 176.600 -0.034 0.000 1.050 134 K CA 1.200 57.472 56.287 -0.024 0.000 0.942 134 K CB -1.005 31.477 32.500 -0.029 0.000 0.724 134 K HN 0.702 nan 8.250 nan 0.000 0.446 135 I N 2.489 123.038 120.570 -0.034 0.000 2.496 135 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 135 I C -2.143 173.965 176.117 -0.015 0.000 1.080 135 I CA -2.241 59.033 61.300 -0.043 0.000 1.404 135 I CB 1.532 39.506 38.000 -0.044 0.000 1.403 135 I HN 0.217 nan 8.210 nan 0.000 0.539 136 P HA 0.224 nan 4.420 nan 0.000 0.282 136 P C -0.440 176.872 177.300 0.021 0.000 1.249 136 P CA -0.201 62.903 63.100 0.008 0.000 0.806 136 P CB 0.675 32.381 31.700 0.010 0.000 0.984 137 D N 0.879 121.291 120.400 0.019 0.000 2.380 137 D HA 0.080 4.720 4.640 -0.000 0.000 0.254 137 D C 0.194 176.510 176.300 0.025 0.000 1.288 137 D CA -0.210 53.804 54.000 0.023 0.000 1.008 137 D CB -0.217 40.594 40.800 0.020 0.000 1.099 137 D HN 0.506 nan 8.370 nan 0.000 0.537 138 c N 0.810 119.426 118.600 0.026 0.000 3.585 138 c HA 0.616 5.186 4.570 -0.000 0.000 0.575 138 c C 0.430 174.535 174.090 0.025 0.000 1.068 138 c CA 0.560 56.905 56.329 0.026 0.000 1.113 138 c CB -2.937 39.592 42.510 0.031 0.000 1.381 138 c HN 0.723 nan 8.230 nan 0.000 0.635 139 Y N 0.000 120.314 120.300 0.023 0.000 2.660 139 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 139 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 139 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758