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 1rvw_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.143 176.094 0.082 0.000 1.182 1 V CA 0.000 62.322 62.300 0.038 0.000 1.235 1 V CB 0.000 31.833 31.823 0.016 0.000 1.184 2 H N 4.190 123.245 119.070 -0.025 0.000 2.716 2 H HA 0.208 4.764 4.556 -0.001 0.000 0.303 2 H C 0.328 175.634 175.328 -0.037 0.000 1.022 2 H CA 2.408 58.440 56.048 -0.027 0.000 1.149 2 H CB 0.051 29.798 29.762 -0.024 0.000 1.499 2 H HN 0.598 nan 8.280 nan 0.000 0.698 3 L N 0.795 121.964 121.223 -0.090 0.000 2.456 3 L HA -0.150 4.190 4.340 -0.001 0.000 0.574 3 L C 0.090 176.776 176.870 -0.306 0.000 1.000 3 L CA 1.061 55.779 54.840 -0.204 0.000 1.269 3 L CB -1.645 40.362 42.059 -0.087 0.000 1.865 3 L HN 0.881 nan 8.230 nan 0.000 0.941 4 T N 2.008 116.343 114.554 -0.365 0.000 2.882 4 T HA 0.639 4.989 4.350 -0.001 0.000 0.287 4 T C -1.506 173.116 174.700 -0.130 0.000 1.014 4 T CA -1.162 60.781 62.100 -0.262 0.000 1.049 4 T CB 1.430 70.157 68.868 -0.235 0.000 1.001 4 T HN 0.436 nan 8.240 nan 0.000 0.525 5 P HA -0.161 nan 4.420 nan 0.000 0.218 5 P C 1.126 178.392 177.300 -0.057 0.000 1.152 5 P CA 1.335 64.405 63.100 -0.049 0.000 0.857 5 P CB 0.077 31.758 31.700 -0.030 0.000 0.787 6 E N -0.530 119.629 120.200 -0.068 0.000 2.046 6 E HA -0.149 4.201 4.350 -0.001 0.000 0.190 6 E C 2.033 178.583 176.600 -0.083 0.000 0.982 6 E CA 1.034 57.395 56.400 -0.065 0.000 0.800 6 E CB -0.613 29.049 29.700 -0.063 0.000 0.756 6 E HN 0.364 nan 8.360 nan 0.000 0.449 7 E N 0.563 120.696 120.200 -0.111 0.000 2.153 7 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 7 E C 1.828 178.344 176.600 -0.140 0.000 0.988 7 E CA 0.862 57.181 56.400 -0.135 0.000 0.811 7 E CB 0.063 29.667 29.700 -0.160 0.000 0.746 7 E HN 0.095 nan 8.360 nan 0.000 0.466 8 K N 0.189 120.522 120.400 -0.111 0.000 2.001 8 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 8 K C 2.364 178.921 176.600 -0.071 0.000 1.048 8 K CA 1.609 57.841 56.287 -0.092 0.000 0.932 8 K CB 0.013 32.476 32.500 -0.061 0.000 0.715 8 K HN 0.056 nan 8.250 nan 0.000 0.437 9 S N 1.256 116.925 115.700 -0.050 0.000 2.348 9 S HA -0.191 4.278 4.470 -0.001 0.000 0.221 9 S C 2.281 176.868 174.600 -0.021 0.000 1.033 9 S CA 1.167 59.353 58.200 -0.024 0.000 1.010 9 S CB -0.621 62.569 63.200 -0.017 0.000 0.891 9 S HN 0.383 nan 8.310 nan 0.000 0.442 10 A N 1.694 124.487 122.820 -0.045 0.000 1.903 10 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 10 A C 2.436 180.007 177.584 -0.023 0.000 1.191 10 A CA 2.080 54.094 52.037 -0.038 0.000 0.638 10 A CB -1.238 17.718 19.000 -0.074 0.000 0.823 10 A HN 0.394 nan 8.150 nan 0.000 0.451 11 V N 0.239 120.073 119.914 -0.134 0.000 2.239 11 V HA -0.233 3.887 4.120 -0.001 0.000 0.242 11 V C 3.037 179.152 176.094 0.035 0.000 1.038 11 V CA 2.542 64.684 62.300 -0.263 0.000 1.002 11 V CB -1.555 29.944 31.823 -0.540 0.000 0.641 11 V HN 0.836 nan 8.190 nan 0.000 0.449 12 T N -0.250 114.314 114.554 0.017 0.000 2.665 12 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 12 T C 1.949 176.749 174.700 0.167 0.000 1.035 12 T CA 1.853 64.023 62.100 0.117 0.000 1.151 12 T CB -0.767 68.136 68.868 0.059 0.000 0.862 12 T HN 0.487 nan 8.240 nan 0.000 0.438 13 A N 1.743 124.626 122.820 0.105 0.000 1.917 13 A HA 0.035 4.354 4.320 -0.001 0.000 0.219 13 A C 2.500 180.158 177.584 0.124 0.000 1.182 13 A CA 1.593 53.690 52.037 0.100 0.000 0.633 13 A CB -0.938 18.100 19.000 0.064 0.000 0.819 13 A HN 0.487 nan 8.150 nan 0.000 0.448 14 L N -1.411 119.891 121.223 0.133 0.000 2.072 14 L HA -0.113 4.226 4.340 -0.001 0.000 0.205 14 L C 2.311 179.254 176.870 0.121 0.000 1.079 14 L CA 1.668 56.531 54.840 0.039 0.000 0.752 14 L CB -0.934 41.145 42.059 0.034 0.000 0.906 14 L HN 0.795 nan 8.230 nan 0.000 0.436 15 W N 0.891 122.258 121.300 0.111 0.000 2.392 15 W HA -0.164 4.495 4.660 -0.001 0.000 0.279 15 W C 1.851 178.442 176.519 0.121 0.000 1.225 15 W CA 1.223 58.654 57.345 0.142 0.000 1.233 15 W CB -0.153 29.421 29.460 0.190 0.000 1.122 15 W HN 0.287 nan 8.180 nan 0.000 0.561 16 G N 0.773 109.695 108.800 0.203 0.000 2.422 16 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 16 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 16 G C 1.410 176.336 174.900 0.045 0.000 1.140 16 G CA 0.715 45.880 45.100 0.108 0.000 0.775 16 G HN 0.298 nan 8.290 nan 0.000 0.545 17 K N 0.133 120.596 120.400 0.105 0.000 2.444 17 K HA 0.260 4.580 4.320 -0.001 0.000 0.193 17 K C 0.390 177.058 176.600 0.114 0.000 1.024 17 K CA -0.373 56.005 56.287 0.151 0.000 1.077 17 K CB 0.603 33.295 32.500 0.321 0.000 0.833 17 K HN 0.129 nan 8.250 nan 0.000 0.517 18 V N 2.665 122.561 119.914 -0.030 0.000 2.963 18 V HA -0.054 4.065 4.120 -0.001 0.000 0.306 18 V C 0.316 176.255 176.094 -0.259 0.000 1.077 18 V CA -0.347 61.820 62.300 -0.221 0.000 1.124 18 V CB 0.833 32.229 31.823 -0.712 0.000 0.987 18 V HN 0.283 nan 8.190 nan 0.000 0.487 19 N N 2.927 121.453 118.700 -0.290 0.000 2.558 19 N HA 0.134 4.874 4.740 -0.001 0.000 0.233 19 N C 0.798 176.180 175.510 -0.214 0.000 1.038 19 N CA -0.105 52.824 53.050 -0.202 0.000 0.934 19 N CB 1.305 39.705 38.487 -0.145 0.000 1.175 19 N HN 0.467 nan 8.380 nan 0.000 0.512 20 V N 0.755 120.564 119.914 -0.174 0.000 2.439 20 V HA -0.249 3.870 4.120 -0.001 0.000 0.253 20 V C 1.220 177.264 176.094 -0.085 0.000 1.074 20 V CA 1.791 64.015 62.300 -0.126 0.000 1.076 20 V CB -0.303 31.481 31.823 -0.066 0.000 0.664 20 V HN 0.459 nan 8.190 nan 0.000 0.461 21 D N -0.153 120.200 120.400 -0.077 0.000 2.113 21 D HA -0.070 4.569 4.640 -0.001 0.000 0.206 21 D C 2.231 178.497 176.300 -0.056 0.000 0.979 21 D CA 1.343 55.312 54.000 -0.051 0.000 0.862 21 D CB -0.196 40.581 40.800 -0.038 0.000 1.013 21 D HN 0.407 nan 8.370 nan 0.000 0.455 22 E N 1.128 121.288 120.200 -0.067 0.000 2.005 22 E HA -0.112 4.237 4.350 -0.001 0.000 0.198 22 E C 2.532 179.077 176.600 -0.091 0.000 1.010 22 E CA 0.340 56.706 56.400 -0.056 0.000 0.825 22 E CB -0.969 28.718 29.700 -0.023 0.000 0.769 22 E HN 0.003 nan 8.360 nan 0.000 0.456 23 V N 1.284 121.082 119.914 -0.194 0.000 2.311 23 V HA -0.349 3.771 4.120 -0.001 0.000 0.256 23 V C 2.252 178.264 176.094 -0.137 0.000 1.077 23 V CA 2.251 64.401 62.300 -0.248 0.000 1.067 23 V CB -1.379 30.203 31.823 -0.401 0.000 0.659 23 V HN 0.430 nan 8.190 nan 0.000 0.451 24 G N -0.090 108.652 108.800 -0.097 0.000 2.545 24 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 24 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 24 G C 1.576 176.472 174.900 -0.006 0.000 1.218 24 G CA 0.995 46.077 45.100 -0.030 0.000 0.787 24 G HN 0.642 nan 8.290 nan 0.000 0.571 25 G N -0.332 108.466 108.800 -0.003 0.000 2.534 25 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.217 25 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.217 25 G C 1.586 176.481 174.900 -0.009 0.000 1.128 25 G CA 0.896 46.002 45.100 0.010 0.000 0.784 25 G HN 0.394 nan 8.290 nan 0.000 0.542 26 E N 0.733 120.919 120.200 -0.022 0.000 2.077 26 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 26 E C 2.879 179.460 176.600 -0.031 0.000 0.989 26 E CA 0.999 57.386 56.400 -0.021 0.000 0.800 26 E CB -0.148 29.544 29.700 -0.014 0.000 0.746 26 E HN 0.358 nan 8.360 nan 0.000 0.452 27 A N 1.363 124.162 122.820 -0.035 0.000 1.873 27 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 27 A C 2.179 179.753 177.584 -0.017 0.000 1.186 27 A CA 0.784 52.803 52.037 -0.030 0.000 0.616 27 A CB -0.538 18.438 19.000 -0.040 0.000 0.823 27 A HN 0.230 nan 8.150 nan 0.000 0.442 28 L N 0.040 121.255 121.223 -0.014 0.000 2.046 28 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 28 L C 2.467 179.283 176.870 -0.091 0.000 1.077 28 L CA 2.359 57.172 54.840 -0.046 0.000 0.747 28 L CB -1.777 40.255 42.059 -0.044 0.000 0.896 28 L HN 0.407 nan 8.230 nan 0.000 0.432 29 G N -0.443 108.315 108.800 -0.069 0.000 2.433 29 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.216 29 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.216 29 G C 1.683 176.528 174.900 -0.092 0.000 1.186 29 G CA 0.429 45.484 45.100 -0.076 0.000 0.779 29 G HN 0.333 nan 8.290 nan 0.000 0.543 30 R N -0.328 120.120 120.500 -0.087 0.000 2.105 30 R HA -0.058 4.282 4.340 -0.001 0.000 0.239 30 R C 2.516 178.717 176.300 -0.165 0.000 1.135 30 R CA 1.208 57.233 56.100 -0.124 0.000 0.967 30 R CB -0.717 29.521 30.300 -0.104 0.000 0.861 30 R HN 0.405 nan 8.270 nan 0.000 0.442 31 L N 1.386 122.556 121.223 -0.088 0.000 1.970 31 L HA -0.180 4.160 4.340 -0.001 0.000 0.212 31 L C 2.162 178.965 176.870 -0.113 0.000 1.071 31 L CA 1.723 56.551 54.840 -0.021 0.000 0.751 31 L CB -0.509 41.585 42.059 0.058 0.000 0.889 31 L HN 0.092 nan 8.230 nan 0.000 0.432 32 L N -1.553 119.602 121.223 -0.114 0.000 2.127 32 L HA -0.207 4.133 4.340 -0.001 0.000 0.211 32 L C 2.395 179.173 176.870 -0.153 0.000 1.089 32 L CA 0.901 55.672 54.840 -0.116 0.000 0.757 32 L CB -0.663 41.331 42.059 -0.109 0.000 0.899 32 L HN 0.184 nan 8.230 nan 0.000 0.434 33 V N -1.053 118.758 119.914 -0.171 0.000 2.407 33 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 33 V C 2.241 178.176 176.094 -0.265 0.000 1.041 33 V CA 1.158 63.354 62.300 -0.174 0.000 1.040 33 V CB 0.372 32.111 31.823 -0.141 0.000 0.671 33 V HN 0.170 nan 8.190 nan 0.000 0.455 34 V N -1.451 118.206 119.914 -0.430 0.000 2.649 34 V HA -0.059 4.061 4.120 -0.001 0.000 0.248 34 V C 0.739 176.297 176.094 -0.893 0.000 1.054 34 V CA 1.096 62.983 62.300 -0.689 0.000 1.073 34 V CB -0.440 30.792 31.823 -0.984 0.000 0.699 34 V HN 0.605 nan 8.190 nan 0.000 0.463 35 Y N 0.133 120.171 120.300 -0.436 0.000 2.638 35 Y HA 0.391 4.941 4.550 -0.001 0.000 0.367 35 Y C -1.521 173.815 175.900 -0.939 0.000 1.001 35 Y CA -3.597 53.895 58.100 -1.014 0.000 1.133 35 Y CB -0.199 37.572 38.460 -1.148 0.000 1.199 35 Y HN 0.155 nan 8.280 nan 0.000 0.642 36 P HA -0.284 nan 4.420 nan 0.000 0.220 36 P C 1.381 178.680 177.300 -0.002 0.000 1.155 36 P CA 2.328 65.359 63.100 -0.115 0.000 0.880 36 P CB -0.118 31.595 31.700 0.020 0.000 0.790 37 W N 0.906 122.290 121.300 0.140 0.000 2.480 37 W HA -0.118 4.541 4.660 -0.001 0.000 0.257 37 W C 1.610 178.248 176.519 0.198 0.000 1.235 37 W CA 1.683 59.108 57.345 0.132 0.000 1.218 37 W CB -2.558 26.970 29.460 0.114 0.000 1.131 37 W HN 0.014 nan 8.180 nan 0.000 0.606 38 T N -2.089 112.462 114.554 -0.004 0.000 2.951 38 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 38 T C 1.606 176.531 174.700 0.375 0.000 1.073 38 T CA 1.390 63.632 62.100 0.237 0.000 1.134 38 T CB -0.585 68.332 68.868 0.081 0.000 0.884 38 T HN 0.432 nan 8.240 nan 0.000 0.479 39 Q N 1.232 121.164 119.800 0.220 0.000 2.181 39 Q HA -0.154 4.185 4.340 -0.001 0.000 0.205 39 Q C 2.453 178.549 176.000 0.160 0.000 0.980 39 Q CA 1.574 57.505 55.803 0.213 0.000 0.862 39 Q CB -0.378 28.422 28.738 0.103 0.000 0.905 39 Q HN 0.751 nan 8.270 nan 0.000 0.429 40 R N -0.225 120.337 120.500 0.105 0.000 2.261 40 R HA -0.155 4.185 4.340 -0.001 0.000 0.236 40 R C 0.897 177.042 176.300 -0.257 0.000 1.141 40 R CA 1.355 57.410 56.100 -0.074 0.000 1.001 40 R CB -0.231 29.995 30.300 -0.123 0.000 0.866 40 R HN 0.167 nan 8.270 nan 0.000 0.468 41 F N -0.606 119.219 119.950 -0.209 0.000 2.727 41 F HA 0.271 4.798 4.527 -0.001 0.000 0.302 41 F C -0.016 175.112 175.800 -1.119 0.000 1.097 41 F CA -0.084 57.550 58.000 -0.610 0.000 1.330 41 F CB 0.658 39.205 39.000 -0.754 0.000 1.084 41 F HN -0.091 nan 8.300 nan 0.000 0.578 42 F N -0.844 119.024 119.950 -0.136 0.000 2.576 42 F HA 0.258 4.785 4.527 -0.001 0.000 0.365 42 F C 0.769 176.439 175.800 -0.217 0.000 1.506 42 F CA -0.760 56.942 58.000 -0.496 0.000 1.113 42 F CB -0.173 38.245 39.000 -0.970 0.000 1.293 42 F HN -0.162 nan 8.300 nan 0.000 0.540 43 E N -0.457 119.761 120.200 0.030 0.000 2.216 43 E HA -0.089 4.261 4.350 -0.001 0.000 0.192 43 E C 1.821 178.524 176.600 0.173 0.000 0.988 43 E CA 0.942 57.393 56.400 0.085 0.000 0.834 43 E CB -0.117 29.601 29.700 0.030 0.000 0.772 43 E HN 0.283 nan 8.360 nan 0.000 0.479 44 S N -0.099 115.750 115.700 0.249 0.000 2.840 44 S HA 0.094 4.563 4.470 -0.001 0.000 0.235 44 S C 0.273 175.193 174.600 0.533 0.000 0.968 44 S CA -0.207 58.183 58.200 0.316 0.000 1.026 44 S CB -0.380 62.984 63.200 0.273 0.000 0.788 44 S HN 0.090 nan 8.310 nan 0.000 0.487 45 F N 1.150 121.157 119.950 0.095 0.000 2.706 45 F HA 0.490 5.016 4.527 -0.001 0.000 0.313 45 F C 1.620 177.456 175.800 0.059 0.000 1.096 45 F CA -0.345 57.707 58.000 0.087 0.000 1.219 45 F CB 0.434 39.501 39.000 0.112 0.000 1.051 45 F HN 0.514 nan 8.300 nan 0.000 0.568 46 G N 0.200 109.140 108.800 0.234 0.000 2.484 46 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.225 46 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.225 46 G C -0.661 174.308 174.900 0.116 0.000 1.250 46 G CA -0.453 44.728 45.100 0.136 0.000 0.926 46 G HN 0.060 nan 8.290 nan 0.000 0.581 47 D N 1.315 121.764 120.400 0.081 0.000 2.368 47 D HA 0.297 4.936 4.640 -0.001 0.000 0.268 47 D C 1.368 177.707 176.300 0.065 0.000 1.298 47 D CA 0.386 54.423 54.000 0.062 0.000 0.938 47 D CB 0.011 40.837 40.800 0.043 0.000 1.101 47 D HN 0.429 nan 8.370 nan 0.000 0.509 48 L N 2.773 124.032 121.223 0.060 0.000 3.016 48 L HA 0.068 4.408 4.340 -0.001 0.000 0.267 48 L C 2.061 178.947 176.870 0.027 0.000 1.182 48 L CA -0.215 54.653 54.840 0.047 0.000 0.997 48 L CB 0.181 42.273 42.059 0.055 0.000 1.354 48 L HN 0.225 nan 8.230 nan 0.000 0.569 49 S N -0.081 115.636 115.700 0.028 0.000 2.465 49 S HA -0.108 4.361 4.470 -0.001 0.000 0.241 49 S C 0.941 175.547 174.600 0.010 0.000 1.000 49 S CA 1.558 59.770 58.200 0.020 0.000 0.964 49 S CB -0.182 63.030 63.200 0.021 0.000 0.763 49 S HN 0.580 nan 8.310 nan 0.000 0.512 50 T N -2.241 112.316 114.554 0.006 0.000 2.868 50 T HA 0.530 4.880 4.350 -0.001 0.000 0.306 50 T C -2.685 172.009 174.700 -0.011 0.000 1.224 50 T CA -1.526 60.572 62.100 -0.004 0.000 1.012 50 T CB 1.529 70.397 68.868 -0.001 0.000 1.221 50 T HN -0.219 nan 8.240 nan 0.000 0.499 51 P HA -0.038 nan 4.420 nan 0.000 0.212 51 P C 0.814 178.102 177.300 -0.020 0.000 1.178 51 P CA 1.503 64.584 63.100 -0.030 0.000 0.915 51 P CB -0.109 31.568 31.700 -0.039 0.000 0.788 52 D N -0.554 119.837 120.400 -0.015 0.000 2.149 52 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 52 D C 2.029 178.329 176.300 -0.001 0.000 1.001 52 D CA 1.755 55.750 54.000 -0.009 0.000 0.849 52 D CB -0.828 39.968 40.800 -0.007 0.000 0.939 52 D HN 0.091 nan 8.370 nan 0.000 0.449 53 A N 0.368 123.189 122.820 0.002 0.000 1.865 53 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 53 A C 2.380 179.975 177.584 0.019 0.000 1.191 53 A CA 1.990 54.034 52.037 0.012 0.000 0.623 53 A CB -1.011 17.998 19.000 0.015 0.000 0.826 53 A HN 0.259 nan 8.150 nan 0.000 0.444 54 V N -1.870 118.050 119.914 0.011 0.000 2.535 54 V HA -0.120 3.999 4.120 -0.001 0.000 0.246 54 V C 2.178 178.276 176.094 0.008 0.000 1.045 54 V CA 2.291 64.600 62.300 0.015 0.000 1.058 54 V CB -0.477 31.341 31.823 -0.007 0.000 0.689 54 V HN 0.371 nan 8.190 nan 0.000 0.461 55 M N 1.712 121.308 119.600 -0.006 0.000 2.202 55 M HA 0.042 4.521 4.480 -0.001 0.000 0.262 55 M C 2.038 178.339 176.300 0.002 0.000 1.063 55 M CA 1.760 57.055 55.300 -0.009 0.000 1.097 55 M CB -1.667 30.924 32.600 -0.016 0.000 1.382 55 M HN 0.525 nan 8.290 nan 0.000 0.413 56 G N -1.161 107.643 108.800 0.006 0.000 2.595 56 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.213 56 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.213 56 G C 0.734 175.644 174.900 0.016 0.000 1.141 56 G CA -0.241 44.864 45.100 0.008 0.000 0.806 56 G HN 0.449 nan 8.290 nan 0.000 0.530 57 N N 1.730 120.447 118.700 0.028 0.000 2.256 57 N HA -0.012 4.728 4.740 -0.001 0.000 0.277 57 N C -1.395 174.139 175.510 0.040 0.000 1.362 57 N CA -0.782 52.295 53.050 0.045 0.000 0.861 57 N CB 1.468 40.005 38.487 0.082 0.000 1.136 57 N HN -0.003 nan 8.380 nan 0.000 0.492 58 P HA -0.093 nan 4.420 nan 0.000 0.219 58 P C 0.754 178.043 177.300 -0.019 0.000 1.146 58 P CA 1.372 64.471 63.100 -0.002 0.000 0.808 58 P CB 0.327 32.019 31.700 -0.015 0.000 0.779 59 K N -0.839 119.527 120.400 -0.056 0.000 2.148 59 K HA -0.053 4.266 4.320 -0.001 0.000 0.204 59 K C 1.900 178.519 176.600 0.033 0.000 1.050 59 K CA 0.849 57.010 56.287 -0.211 0.000 0.942 59 K CB -1.114 31.012 32.500 -0.623 0.000 0.724 59 K HN -0.017 nan 8.250 nan 0.000 0.446 60 V N 1.366 121.388 119.914 0.180 0.000 2.229 60 V HA -0.273 3.847 4.120 -0.001 0.000 0.243 60 V C 1.975 178.147 176.094 0.131 0.000 1.042 60 V CA 1.642 64.061 62.300 0.199 0.000 1.000 60 V CB -0.385 31.497 31.823 0.098 0.000 0.637 60 V HN 0.272 nan 8.190 nan 0.000 0.446 61 K N 0.150 120.592 120.400 0.071 0.000 2.077 61 K HA -0.308 4.012 4.320 -0.001 0.000 0.213 61 K C 2.231 178.864 176.600 0.055 0.000 1.051 61 K CA 1.911 58.224 56.287 0.044 0.000 0.929 61 K CB -0.547 31.965 32.500 0.022 0.000 0.715 61 K HN 0.512 nan 8.250 nan 0.000 0.451 62 A N 0.537 123.393 122.820 0.061 0.000 1.873 62 A HA -0.212 4.108 4.320 -0.001 0.000 0.215 62 A C 1.950 179.598 177.584 0.106 0.000 1.186 62 A CA 1.833 53.905 52.037 0.058 0.000 0.616 62 A CB -0.735 18.281 19.000 0.026 0.000 0.823 62 A HN 0.401 nan 8.150 nan 0.000 0.442 63 H N -0.655 118.471 119.070 0.093 0.000 2.428 63 H HA 0.048 4.603 4.556 -0.001 0.000 0.296 63 H C 2.133 177.537 175.328 0.126 0.000 1.062 63 H CA 1.454 57.596 56.048 0.156 0.000 1.350 63 H CB -0.296 29.647 29.762 0.302 0.000 1.403 63 H HN 0.397 nan 8.280 nan 0.000 0.533 64 G N 0.291 109.196 108.800 0.175 0.000 2.432 64 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.219 64 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.219 64 G C 1.618 176.555 174.900 0.063 0.000 1.135 64 G CA 0.490 45.654 45.100 0.106 0.000 0.767 64 G HN 0.331 nan 8.290 nan 0.000 0.550 65 K N 0.319 120.743 120.400 0.040 0.000 2.057 65 K HA -0.048 4.272 4.320 -0.001 0.000 0.206 65 K C 2.558 179.174 176.600 0.027 0.000 1.050 65 K CA 1.117 57.420 56.287 0.026 0.000 0.935 65 K CB -0.114 32.394 32.500 0.014 0.000 0.715 65 K HN 0.239 nan 8.250 nan 0.000 0.439 66 K N 0.342 120.727 120.400 -0.024 0.000 2.097 66 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 66 K C 2.025 178.630 176.600 0.008 0.000 1.050 66 K CA 1.104 57.358 56.287 -0.055 0.000 0.938 66 K CB -0.026 32.355 32.500 -0.198 0.000 0.718 66 K HN -0.054 nan 8.250 nan 0.000 0.442 67 V N 1.970 121.911 119.914 0.045 0.000 2.307 67 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 67 V C 2.238 178.536 176.094 0.340 0.000 1.045 67 V CA 1.386 63.803 62.300 0.195 0.000 1.024 67 V CB -0.484 31.486 31.823 0.244 0.000 0.651 67 V HN 0.347 nan 8.190 nan 0.000 0.449 68 L N 0.663 122.046 121.223 0.266 0.000 2.043 68 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 68 L C 2.490 179.588 176.870 0.380 0.000 1.075 68 L CA 2.399 57.438 54.840 0.332 0.000 0.752 68 L CB -1.278 40.879 42.059 0.163 0.000 0.891 68 L HN 0.493 nan 8.230 nan 0.000 0.432 69 G N -0.873 108.061 108.800 0.224 0.000 2.446 69 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.217 69 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.217 69 G C 1.717 176.706 174.900 0.149 0.000 1.168 69 G CA 0.962 46.163 45.100 0.167 0.000 0.771 69 G HN 0.554 nan 8.290 nan 0.000 0.551 70 A N 0.232 123.127 122.820 0.125 0.000 1.917 70 A HA 0.018 4.338 4.320 -0.001 0.000 0.219 70 A C 2.211 179.833 177.584 0.063 0.000 1.182 70 A CA 1.625 53.675 52.037 0.021 0.000 0.633 70 A CB -0.569 18.468 19.000 0.063 0.000 0.819 70 A HN 0.322 nan 8.150 nan 0.000 0.448 71 F N 0.512 120.556 119.950 0.156 0.000 2.084 71 F HA -0.134 4.393 4.527 -0.001 0.000 0.296 71 F C 2.883 178.672 175.800 -0.018 0.000 1.111 71 F CA 1.772 59.837 58.000 0.108 0.000 1.224 71 F CB -0.499 38.555 39.000 0.089 0.000 0.991 71 F HN 0.146 nan 8.300 nan 0.000 0.471 72 S N -0.316 115.576 115.700 0.320 0.000 2.380 72 S HA -0.303 4.167 4.470 -0.001 0.000 0.229 72 S C 1.723 176.373 174.600 0.083 0.000 1.043 72 S CA 1.788 60.137 58.200 0.249 0.000 1.038 72 S CB -0.563 62.909 63.200 0.453 0.000 0.872 72 S HN 0.408 nan 8.310 nan 0.000 0.456 73 D N 0.831 121.241 120.400 0.017 0.000 2.144 73 D HA -0.046 4.593 4.640 -0.001 0.000 0.199 73 D C 2.008 178.188 176.300 -0.200 0.000 0.984 73 D CA 1.322 55.232 54.000 -0.151 0.000 0.834 73 D CB -0.683 39.928 40.800 -0.314 0.000 0.955 73 D HN 0.384 nan 8.370 nan 0.000 0.465 74 G N 0.166 108.907 108.800 -0.098 0.000 2.403 74 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.216 74 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.216 74 G C 1.805 176.741 174.900 0.060 0.000 1.154 74 G CA 0.310 45.451 45.100 0.068 0.000 0.784 74 G HN 0.348 nan 8.290 nan 0.000 0.538 75 L N 0.629 121.839 121.223 -0.022 0.000 2.191 75 L HA -0.051 4.289 4.340 -0.001 0.000 0.212 75 L C 3.261 180.137 176.870 0.010 0.000 1.103 75 L CA 0.850 55.641 54.840 -0.082 0.000 0.769 75 L CB -0.245 41.651 42.059 -0.272 0.000 0.908 75 L HN 0.331 nan 8.230 nan 0.000 0.438 76 A N -0.993 121.897 122.820 0.117 0.000 1.970 76 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 76 A C 0.704 178.393 177.584 0.176 0.000 1.170 76 A CA 0.883 53.032 52.037 0.187 0.000 0.645 76 A CB -0.365 18.824 19.000 0.316 0.000 0.816 76 A HN 0.476 nan 8.150 nan 0.000 0.447 77 H N -0.774 118.272 119.070 -0.039 0.000 2.429 77 H HA 0.467 5.023 4.556 -0.001 0.000 0.237 77 H C 0.618 175.940 175.328 -0.009 0.000 1.378 77 H CA -0.743 55.286 56.048 -0.031 0.000 1.170 77 H CB -0.293 29.437 29.762 -0.053 0.000 1.671 77 H HN 0.234 nan 8.280 nan 0.000 0.541 78 L N -0.418 120.858 121.223 0.089 0.000 2.201 78 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 78 L C 1.316 178.213 176.870 0.045 0.000 1.105 78 L CA 1.234 56.106 54.840 0.054 0.000 0.775 78 L CB 0.117 42.185 42.059 0.015 0.000 0.913 78 L HN 0.305 nan 8.230 nan 0.000 0.440 79 D N -0.456 119.964 120.400 0.034 0.000 2.219 79 D HA -0.128 4.512 4.640 -0.001 0.000 0.205 79 D C 1.000 177.315 176.300 0.025 0.000 0.970 79 D CA 1.052 55.061 54.000 0.016 0.000 0.851 79 D CB 0.045 40.842 40.800 -0.006 0.000 0.943 79 D HN 0.211 nan 8.370 nan 0.000 0.488 80 N N 0.181 118.915 118.700 0.057 0.000 2.711 80 N HA 0.087 4.827 4.740 -0.001 0.000 0.263 80 N C 0.408 175.966 175.510 0.081 0.000 1.667 80 N CA -0.067 53.015 53.050 0.053 0.000 0.785 80 N CB 0.283 38.797 38.487 0.046 0.000 1.231 80 N HN -0.023 nan 8.380 nan 0.000 0.503 81 L N 0.831 122.111 121.223 0.094 0.000 2.201 81 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 81 L C 2.427 179.414 176.870 0.195 0.000 1.105 81 L CA 1.012 55.967 54.840 0.192 0.000 0.775 81 L CB -0.088 42.045 42.059 0.123 0.000 0.913 81 L HN 0.410 nan 8.230 nan 0.000 0.440 82 K N 0.314 120.743 120.400 0.047 0.000 1.991 82 K HA -0.153 4.166 4.320 -0.001 0.000 0.212 82 K C 1.992 178.569 176.600 -0.038 0.000 1.049 82 K CA 1.696 57.957 56.287 -0.044 0.000 0.932 82 K CB -0.424 31.989 32.500 -0.146 0.000 0.717 82 K HN 0.280 nan 8.250 nan 0.000 0.441 83 G N -0.837 107.938 108.800 -0.041 0.000 2.422 83 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.218 83 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.218 83 G C 1.370 176.218 174.900 -0.086 0.000 1.140 83 G CA 1.251 46.319 45.100 -0.053 0.000 0.775 83 G HN 0.343 nan 8.290 nan 0.000 0.545 84 T N 0.659 115.148 114.554 -0.109 0.000 2.788 84 T HA -0.058 4.292 4.350 -0.001 0.000 0.268 84 T C 1.588 175.985 174.700 -0.505 0.000 1.044 84 T CA 0.881 62.777 62.100 -0.340 0.000 1.139 84 T CB -0.250 68.365 68.868 -0.422 0.000 0.867 84 T HN 0.304 nan 8.240 nan 0.000 0.454 85 F N 0.318 120.174 119.950 -0.158 0.000 2.678 85 F HA 0.521 5.047 4.527 -0.001 0.000 0.305 85 F C 2.108 177.836 175.800 -0.119 0.000 1.090 85 F CA -0.471 57.435 58.000 -0.157 0.000 1.272 85 F CB -0.373 38.510 39.000 -0.195 0.000 1.060 85 F HN 0.045 nan 8.300 nan 0.000 0.576 86 A N 0.427 123.258 122.820 0.019 0.000 1.929 86 A HA -0.303 4.016 4.320 -0.001 0.000 0.221 86 A C 2.244 179.826 177.584 -0.004 0.000 1.211 86 A CA 2.888 54.923 52.037 -0.004 0.000 0.657 86 A CB -1.310 17.669 19.000 -0.034 0.000 0.827 86 A HN 0.364 nan 8.150 nan 0.000 0.462 87 T N -0.720 113.821 114.554 -0.023 0.000 2.857 87 T HA -0.004 4.346 4.350 -0.001 0.000 0.266 87 T C 1.687 176.391 174.700 0.006 0.000 1.048 87 T CA 1.158 63.246 62.100 -0.021 0.000 1.139 87 T CB -0.230 68.615 68.868 -0.039 0.000 0.874 87 T HN 0.173 nan 8.240 nan 0.000 0.455 88 L N 1.339 122.586 121.223 0.040 0.000 2.093 88 L HA 0.076 4.416 4.340 -0.001 0.000 0.208 88 L C 2.737 179.708 176.870 0.168 0.000 1.085 88 L CA 1.161 56.084 54.840 0.138 0.000 0.755 88 L CB -1.334 40.836 42.059 0.184 0.000 0.904 88 L HN 0.223 nan 8.230 nan 0.000 0.435 89 S N -0.772 114.967 115.700 0.065 0.000 2.351 89 S HA -0.235 4.235 4.470 -0.001 0.000 0.220 89 S C 1.974 176.551 174.600 -0.038 0.000 1.035 89 S CA 1.580 59.778 58.200 -0.004 0.000 1.031 89 S CB -0.119 63.077 63.200 -0.007 0.000 0.928 89 S HN 0.470 nan 8.310 nan 0.000 0.433 90 E N 0.522 120.697 120.200 -0.042 0.000 2.086 90 E HA -0.177 4.172 4.350 -0.001 0.000 0.200 90 E C 2.109 178.658 176.600 -0.085 0.000 1.012 90 E CA 1.367 57.724 56.400 -0.073 0.000 0.812 90 E CB -0.316 29.355 29.700 -0.048 0.000 0.743 90 E HN 0.420 nan 8.360 nan 0.000 0.453 91 L N 0.366 121.552 121.223 -0.061 0.000 1.971 91 L HA -0.268 4.071 4.340 -0.001 0.000 0.215 91 L C 2.153 178.925 176.870 -0.164 0.000 1.072 91 L CA 2.132 56.900 54.840 -0.120 0.000 0.758 91 L CB -0.472 41.495 42.059 -0.153 0.000 0.889 91 L HN 0.314 nan 8.230 nan 0.000 0.433 92 H N -1.760 117.297 119.070 -0.023 0.000 2.428 92 H HA -0.086 4.469 4.556 -0.001 0.000 0.296 92 H C 2.263 177.605 175.328 0.023 0.000 1.062 92 H CA 1.516 57.595 56.048 0.052 0.000 1.350 92 H CB -0.161 29.686 29.762 0.142 0.000 1.403 92 H HN 0.403 nan 8.280 nan 0.000 0.533 93 C N 0.177 119.448 119.300 -0.049 0.000 2.961 93 C HA -0.050 4.409 4.460 -0.001 0.000 0.287 93 C C 2.359 177.154 174.990 -0.325 0.000 1.310 93 C CA 0.608 59.423 59.018 -0.337 0.000 1.709 93 C CB -0.234 27.038 27.740 -0.780 0.000 2.163 93 C HN 0.620 nan 8.230 nan 0.000 0.517 94 D N 1.095 121.307 120.400 -0.313 0.000 2.084 94 D HA -0.099 4.540 4.640 -0.001 0.000 0.196 94 D C 2.087 178.085 176.300 -0.504 0.000 0.985 94 D CA 1.118 54.914 54.000 -0.341 0.000 0.826 94 D CB -0.377 40.328 40.800 -0.158 0.000 0.978 94 D HN 0.537 nan 8.370 nan 0.000 0.456 95 K N 0.600 120.831 120.400 -0.281 0.000 1.979 95 K HA -0.018 4.301 4.320 -0.001 0.000 0.213 95 K C 2.517 179.038 176.600 -0.130 0.000 1.036 95 K CA 0.503 56.687 56.287 -0.171 0.000 0.954 95 K CB -0.651 31.794 32.500 -0.091 0.000 0.743 95 K HN 0.045 nan 8.250 nan 0.000 0.443 96 L N 0.104 121.296 121.223 -0.053 0.000 2.131 96 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 96 L C 0.140 177.217 176.870 0.345 0.000 1.092 96 L CA 1.165 56.091 54.840 0.144 0.000 0.759 96 L CB -0.831 41.277 42.059 0.081 0.000 0.903 96 L HN 0.411 nan 8.230 nan 0.000 0.435 97 H N -2.604 116.607 119.070 0.236 0.000 2.882 97 H HA -0.102 4.454 4.556 -0.001 0.000 0.314 97 H C -0.457 175.068 175.328 0.329 0.000 1.270 97 H CA -0.077 56.145 56.048 0.289 0.000 1.165 97 H CB -1.848 28.049 29.762 0.224 0.000 1.436 97 H HN 0.038 nan 8.280 nan 0.000 0.431 98 V N 0.687 120.793 119.914 0.319 0.000 2.649 98 V HA 0.045 4.164 4.120 -0.001 0.000 0.292 98 V C 1.016 177.111 176.094 0.001 0.000 1.055 98 V CA -0.247 62.096 62.300 0.071 0.000 1.023 98 V CB 1.546 33.304 31.823 -0.109 0.000 0.992 98 V HN 0.404 nan 8.190 nan 0.000 0.480 99 D N 5.296 125.630 120.400 -0.110 0.000 2.304 99 D HA 0.164 4.804 4.640 -0.001 0.000 0.250 99 D C -1.673 174.318 176.300 -0.516 0.000 1.107 99 D CA -1.592 52.280 54.000 -0.212 0.000 0.885 99 D CB 2.235 42.955 40.800 -0.132 0.000 1.192 99 D HN 0.206 nan 8.370 nan 0.000 0.436 100 P HA -0.203 nan 4.420 nan 0.000 0.216 100 P C 1.026 178.147 177.300 -0.299 0.000 1.154 100 P CA 1.265 64.102 63.100 -0.439 0.000 0.865 100 P CB 0.261 31.951 31.700 -0.016 0.000 0.789 101 E N -0.158 119.932 120.200 -0.183 0.000 2.114 101 E HA -0.241 4.109 4.350 -0.001 0.000 0.199 101 E C 1.737 178.295 176.600 -0.070 0.000 1.008 101 E CA 1.661 58.007 56.400 -0.090 0.000 0.810 101 E CB -0.974 28.679 29.700 -0.078 0.000 0.739 101 E HN 0.174 nan 8.360 nan 0.000 0.456 102 N N -0.680 117.946 118.700 -0.123 0.000 2.381 102 N HA -0.107 4.632 4.740 -0.001 0.000 0.182 102 N C 1.282 176.838 175.510 0.076 0.000 1.025 102 N CA 0.773 53.808 53.050 -0.025 0.000 0.888 102 N CB -0.183 38.308 38.487 0.007 0.000 0.965 102 N HN 0.215 nan 8.380 nan 0.000 0.438 103 F N 1.552 121.514 119.950 0.020 0.000 2.163 103 F HA 0.031 4.557 4.527 -0.001 0.000 0.297 103 F C 2.531 178.344 175.800 0.022 0.000 1.094 103 F CA 0.427 58.424 58.000 -0.005 0.000 1.290 103 F CB -0.956 38.017 39.000 -0.044 0.000 1.017 103 F HN 0.003 nan 8.300 nan 0.000 0.483 104 R N 0.801 121.419 120.500 0.196 0.000 2.103 104 R HA -0.176 4.163 4.340 -0.001 0.000 0.242 104 R C 2.157 178.514 176.300 0.095 0.000 1.142 104 R CA 1.472 57.645 56.100 0.122 0.000 0.960 104 R CB -0.517 29.824 30.300 0.068 0.000 0.858 104 R HN 0.296 nan 8.270 nan 0.000 0.439 105 L N 0.517 121.766 121.223 0.043 0.000 2.046 105 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 105 L C 2.624 179.555 176.870 0.102 0.000 1.077 105 L CA 1.123 55.949 54.840 -0.022 0.000 0.747 105 L CB -0.529 41.376 42.059 -0.257 0.000 0.896 105 L HN 0.361 nan 8.230 nan 0.000 0.432 106 L N -0.153 121.159 121.223 0.149 0.000 2.083 106 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 106 L C 2.493 179.467 176.870 0.174 0.000 1.083 106 L CA 1.577 56.526 54.840 0.181 0.000 0.752 106 L CB -0.730 41.466 42.059 0.228 0.000 0.899 106 L HN 0.319 nan 8.230 nan 0.000 0.433 107 G N -0.435 108.486 108.800 0.202 0.000 2.421 107 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.216 107 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.216 107 G C 1.284 176.257 174.900 0.122 0.000 1.171 107 G CA 0.705 45.925 45.100 0.199 0.000 0.775 107 G HN 0.351 nan 8.290 nan 0.000 0.543 108 N N 0.206 118.979 118.700 0.122 0.000 2.188 108 N HA -0.071 4.669 4.740 -0.001 0.000 0.184 108 N C 2.262 177.828 175.510 0.093 0.000 1.018 108 N CA 0.788 53.905 53.050 0.111 0.000 0.858 108 N CB -0.392 38.165 38.487 0.117 0.000 0.989 108 N HN 0.187 nan 8.380 nan 0.000 0.426 109 V N 1.473 121.450 119.914 0.106 0.000 2.427 109 V HA -0.115 4.005 4.120 -0.001 0.000 0.248 109 V C 2.366 178.458 176.094 -0.002 0.000 1.051 109 V CA 0.884 63.225 62.300 0.069 0.000 1.048 109 V CB -0.417 31.463 31.823 0.095 0.000 0.666 109 V HN 0.322 nan 8.190 nan 0.000 0.456 110 L N -0.147 121.061 121.223 -0.024 0.000 2.012 110 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 110 L C 2.477 179.269 176.870 -0.130 0.000 1.073 110 L CA 1.891 56.662 54.840 -0.116 0.000 0.748 110 L CB -0.246 41.676 42.059 -0.228 0.000 0.891 110 L HN 0.206 nan 8.230 nan 0.000 0.431 111 V N -0.736 119.138 119.914 -0.066 0.000 2.332 111 V HA -0.375 3.745 4.120 -0.001 0.000 0.248 111 V C 2.648 178.659 176.094 -0.139 0.000 1.055 111 V CA 1.993 64.253 62.300 -0.066 0.000 1.038 111 V CB -0.665 31.218 31.823 0.100 0.000 0.651 111 V HN 0.601 nan 8.190 nan 0.000 0.450 112 C N -0.819 118.448 119.300 -0.055 0.000 2.453 112 C HA -0.100 4.359 4.460 -0.001 0.000 0.277 112 C C 2.752 177.699 174.990 -0.073 0.000 1.262 112 C CA 0.923 59.913 59.018 -0.047 0.000 1.718 112 C CB -0.748 26.982 27.740 -0.017 0.000 2.031 112 C HN 0.446 nan 8.230 nan 0.000 0.480 113 V N 1.132 121.002 119.914 -0.072 0.000 2.282 113 V HA -0.276 3.844 4.120 -0.001 0.000 0.249 113 V C 2.316 178.380 176.094 -0.050 0.000 1.057 113 V CA 2.090 64.372 62.300 -0.030 0.000 1.032 113 V CB -0.679 31.104 31.823 -0.067 0.000 0.645 113 V HN 0.558 nan 8.190 nan 0.000 0.447 114 L N -0.246 120.845 121.223 -0.221 0.000 2.046 114 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 114 L C 2.716 179.364 176.870 -0.371 0.000 1.077 114 L CA 1.514 56.175 54.840 -0.299 0.000 0.747 114 L CB -0.803 40.853 42.059 -0.672 0.000 0.896 114 L HN 0.378 nan 8.230 nan 0.000 0.432 115 A N -1.053 121.412 122.820 -0.592 0.000 1.933 115 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 115 A C 2.243 179.849 177.584 0.036 0.000 1.175 115 A CA 1.614 53.474 52.037 -0.296 0.000 0.628 115 A CB -0.932 18.031 19.000 -0.063 0.000 0.814 115 A HN 0.526 nan 8.150 nan 0.000 0.444 116 H N -2.173 116.858 119.070 -0.064 0.000 2.357 116 H HA -0.192 4.363 4.556 -0.001 0.000 0.301 116 H C 2.145 177.445 175.328 -0.047 0.000 1.082 116 H CA 1.948 57.976 56.048 -0.034 0.000 1.342 116 H CB -0.025 29.715 29.762 -0.036 0.000 1.389 116 H HN 0.678 nan 8.280 nan 0.000 0.511 117 H N -0.857 118.083 119.070 -0.216 0.000 2.326 117 H HA -0.073 4.483 4.556 -0.001 0.000 0.301 117 H C 1.484 176.529 175.328 -0.473 0.000 1.081 117 H CA 2.109 57.906 56.048 -0.418 0.000 1.334 117 H CB 0.015 29.520 29.762 -0.428 0.000 1.385 117 H HN 0.262 nan 8.280 nan 0.000 0.504 118 F N -0.616 119.321 119.950 -0.022 0.000 2.746 118 F HA 0.195 4.722 4.527 -0.001 0.000 0.297 118 F C 1.986 177.805 175.800 0.031 0.000 1.113 118 F CA 0.491 58.500 58.000 0.014 0.000 1.367 118 F CB -0.106 38.943 39.000 0.081 0.000 1.111 118 F HN 0.365 nan 8.300 nan 0.000 0.590 119 G N 1.274 110.172 108.800 0.163 0.000 2.634 119 G HA2 -0.461 3.498 3.960 -0.001 0.000 0.309 119 G HA3 -0.461 3.498 3.960 -0.001 0.000 0.309 119 G C 1.067 176.081 174.900 0.190 0.000 1.265 119 G CA 0.767 45.947 45.100 0.133 0.000 0.998 119 G HN 0.297 nan 8.290 nan 0.000 0.551 120 K N 1.210 121.688 120.400 0.130 0.000 2.520 120 K HA 0.008 4.328 4.320 -0.001 0.000 0.197 120 K C 2.146 178.831 176.600 0.141 0.000 1.044 120 K CA 1.625 57.984 56.287 0.120 0.000 0.938 120 K CB -0.036 32.510 32.500 0.077 0.000 0.767 120 K HN 0.552 nan 8.250 nan 0.000 0.481 121 E N -0.610 119.712 120.200 0.202 0.000 2.250 121 E HA -0.021 4.329 4.350 -0.001 0.000 0.192 121 E C -0.176 176.553 176.600 0.214 0.000 0.986 121 E CA 0.130 56.651 56.400 0.203 0.000 0.849 121 E CB 0.156 30.022 29.700 0.276 0.000 0.797 121 E HN 0.199 nan 8.360 nan 0.000 0.482 122 F N 3.356 123.364 119.950 0.097 0.000 2.659 122 F HA 0.015 4.541 4.527 -0.001 0.000 0.360 122 F C 0.664 176.499 175.800 0.058 0.000 1.218 122 F CA -0.271 57.763 58.000 0.058 0.000 1.317 122 F CB -0.556 38.489 39.000 0.075 0.000 1.697 122 F HN -0.227 nan 8.300 nan 0.000 0.637 123 T N 1.482 115.994 114.554 -0.070 0.000 2.856 123 T HA 0.127 4.476 4.350 -0.001 0.000 0.306 123 T C -1.474 173.119 174.700 -0.178 0.000 1.062 123 T CA -1.349 60.707 62.100 -0.074 0.000 1.083 123 T CB 1.035 69.871 68.868 -0.052 0.000 0.984 123 T HN 0.158 nan 8.240 nan 0.000 0.542 124 P HA -0.067 nan 4.420 nan 0.000 0.216 124 P C -1.446 175.777 177.300 -0.128 0.000 1.157 124 P CA 1.464 64.511 63.100 -0.088 0.000 0.880 124 P CB -1.284 30.395 31.700 -0.034 0.000 0.791 125 P HA -0.106 nan 4.420 nan 0.000 0.216 125 P C 1.650 178.857 177.300 -0.155 0.000 1.150 125 P CA 1.047 64.083 63.100 -0.108 0.000 0.837 125 P CB -0.489 31.162 31.700 -0.081 0.000 0.786 126 V N -0.076 119.697 119.914 -0.236 0.000 2.343 126 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 126 V C 2.732 178.612 176.094 -0.355 0.000 1.051 126 V CA 1.856 63.983 62.300 -0.289 0.000 1.036 126 V CB -1.210 30.371 31.823 -0.403 0.000 0.654 126 V HN 0.192 nan 8.190 nan 0.000 0.451 127 Q N 0.054 119.508 119.800 -0.577 0.000 2.020 127 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 127 Q C 2.311 178.301 176.000 -0.017 0.000 0.982 127 Q CA 2.128 57.734 55.803 -0.327 0.000 0.838 127 Q CB -0.314 28.321 28.738 -0.173 0.000 0.899 127 Q HN 0.609 nan 8.270 nan 0.000 0.423 128 A N 0.868 123.656 122.820 -0.054 0.000 1.917 128 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 128 A C 2.283 179.856 177.584 -0.019 0.000 1.182 128 A CA 1.994 54.020 52.037 -0.017 0.000 0.633 128 A CB -1.036 17.941 19.000 -0.038 0.000 0.819 128 A HN 0.591 nan 8.150 nan 0.000 0.448 129 A N -1.962 120.820 122.820 -0.063 0.000 1.933 129 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 129 A C 2.085 179.594 177.584 -0.126 0.000 1.175 129 A CA 1.550 53.514 52.037 -0.121 0.000 0.628 129 A CB -0.690 18.196 19.000 -0.189 0.000 0.814 129 A HN 0.577 nan 8.150 nan 0.000 0.444 130 Y N 0.085 120.380 120.300 -0.008 0.000 2.314 130 Y HA -0.121 4.429 4.550 -0.001 0.000 0.293 130 Y C 2.734 178.679 175.900 0.075 0.000 1.129 130 Y CA 1.463 59.602 58.100 0.065 0.000 1.201 130 Y CB 0.020 38.597 38.460 0.195 0.000 0.999 130 Y HN 0.318 nan 8.280 nan 0.000 0.541 131 Q N 0.209 120.130 119.800 0.202 0.000 2.119 131 Q HA -0.190 4.149 4.340 -0.001 0.000 0.201 131 Q C 2.077 178.133 176.000 0.094 0.000 0.972 131 Q CA 1.208 57.099 55.803 0.147 0.000 0.847 131 Q CB -0.239 28.563 28.738 0.107 0.000 0.903 131 Q HN 0.399 nan 8.270 nan 0.000 0.433 132 K N 0.055 120.484 120.400 0.049 0.000 2.032 132 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 132 K C 2.174 178.784 176.600 0.017 0.000 1.048 132 K CA 1.177 57.474 56.287 0.016 0.000 0.927 132 K CB -0.136 32.351 32.500 -0.022 0.000 0.712 132 K HN -0.041 nan 8.250 nan 0.000 0.441 133 V N 0.068 119.989 119.914 0.010 0.000 2.237 133 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 133 V C 2.139 178.276 176.094 0.071 0.000 1.046 133 V CA 1.706 64.015 62.300 0.014 0.000 1.007 133 V CB -0.371 31.441 31.823 -0.020 0.000 0.638 133 V HN 0.148 nan 8.190 nan 0.000 0.445 134 V N 0.036 120.046 119.914 0.161 0.000 2.324 134 V HA -0.325 3.794 4.120 -0.001 0.000 0.250 134 V C 2.684 178.832 176.094 0.090 0.000 1.060 134 V CA 2.291 64.714 62.300 0.205 0.000 1.042 134 V CB -0.922 31.040 31.823 0.231 0.000 0.650 134 V HN 0.589 nan 8.190 nan 0.000 0.450 135 A N -0.121 122.740 122.820 0.069 0.000 1.908 135 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 135 A C 2.400 179.981 177.584 -0.005 0.000 1.181 135 A CA 2.074 54.134 52.037 0.038 0.000 0.627 135 A CB -1.269 17.754 19.000 0.038 0.000 0.818 135 A HN 0.570 nan 8.150 nan 0.000 0.445 136 G N -0.698 108.089 108.800 -0.020 0.000 2.418 136 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.217 136 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.217 136 G C 1.516 176.318 174.900 -0.164 0.000 1.158 136 G CA 1.246 46.311 45.100 -0.058 0.000 0.771 136 G HN 0.323 nan 8.290 nan 0.000 0.545 137 V N 1.643 121.410 119.914 -0.244 0.000 2.261 137 V HA -0.128 3.992 4.120 -0.001 0.000 0.246 137 V C 3.358 179.123 176.094 -0.548 0.000 1.047 137 V CA 2.035 63.974 62.300 -0.601 0.000 1.015 137 V CB -1.014 30.390 31.823 -0.699 0.000 0.642 137 V HN 0.466 nan 8.190 nan 0.000 0.446 138 A N 0.166 122.827 122.820 -0.264 0.000 1.948 138 A HA -0.341 3.978 4.320 -0.001 0.000 0.220 138 A C 2.194 179.764 177.584 -0.024 0.000 1.177 138 A CA 2.440 54.413 52.037 -0.107 0.000 0.636 138 A CB -0.975 18.065 19.000 0.066 0.000 0.815 138 A HN 0.696 nan 8.150 nan 0.000 0.449 139 N N -0.177 118.507 118.700 -0.026 0.000 2.142 139 N HA -0.083 4.656 4.740 -0.001 0.000 0.186 139 N C 1.941 177.498 175.510 0.079 0.000 1.023 139 N CA 1.155 54.246 53.050 0.068 0.000 0.852 139 N CB -0.202 38.310 38.487 0.042 0.000 0.998 139 N HN 0.388 nan 8.380 nan 0.000 0.424 140 A N 1.767 124.532 122.820 -0.093 0.000 1.898 140 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 140 A C 2.278 179.782 177.584 -0.133 0.000 1.181 140 A CA 0.566 52.541 52.037 -0.103 0.000 0.620 140 A CB -0.735 18.131 19.000 -0.224 0.000 0.819 140 A HN 0.367 nan 8.150 nan 0.000 0.442 141 L N -0.928 120.075 121.223 -0.366 0.000 2.131 141 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 141 L C 2.290 179.064 176.870 -0.160 0.000 1.092 141 L CA 1.291 55.872 54.840 -0.431 0.000 0.759 141 L CB -0.304 41.189 42.059 -0.944 0.000 0.903 141 L HN 0.441 nan 8.230 nan 0.000 0.435 142 A N -2.415 120.461 122.820 0.093 0.000 2.532 142 A HA -0.060 4.260 4.320 -0.001 0.000 0.273 142 A C 1.422 179.072 177.584 0.110 0.000 1.342 142 A CA -0.107 52.113 52.037 0.306 0.000 0.929 142 A CB -0.700 18.634 19.000 0.557 0.000 1.051 142 A HN 0.518 nan 8.150 nan 0.000 0.521 143 H N -0.043 118.965 119.070 -0.104 0.000 2.470 143 H HA 0.111 4.666 4.556 -0.001 0.000 0.289 143 H C 1.409 176.446 175.328 -0.485 0.000 1.033 143 H CA 1.244 57.075 56.048 -0.361 0.000 1.331 143 H CB 0.247 29.969 29.762 -0.068 0.000 1.414 143 H HN 0.125 nan 8.280 nan 0.000 0.545 144 K N 0.302 120.519 120.400 -0.305 0.000 2.668 144 K HA -0.059 4.260 4.320 -0.001 0.000 0.204 144 K C -0.132 176.242 176.600 -0.377 0.000 1.016 144 K CA 0.306 56.403 56.287 -0.317 0.000 1.131 144 K CB -0.100 32.247 32.500 -0.255 0.000 0.891 144 K HN 0.450 nan 8.250 nan 0.000 0.499 145 Y N -0.888 119.205 120.300 -0.345 0.000 2.808 145 Y HA 0.023 4.573 4.550 -0.001 0.000 0.244 145 Y C 1.149 176.921 175.900 -0.213 0.000 1.033 145 Y CA -0.423 57.558 58.100 -0.198 0.000 1.415 145 Y CB -0.706 37.708 38.460 -0.076 0.000 1.420 145 Y HN 0.179 nan 8.280 nan 0.000 0.484 146 H N 0.000 119.114 119.070 0.073 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 146 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496