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 3ng4_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDPPACGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAC GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.588 176.600 -0.019 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 D N 4.576 124.960 120.400 -0.026 0.000 2.441 2 D HA 0.462 5.104 4.640 0.004 0.000 0.231 2 D C -2.269 174.011 176.300 -0.034 0.000 1.073 2 D CA -1.509 52.474 54.000 -0.028 0.000 0.850 2 D CB 1.435 42.217 40.800 -0.030 0.000 1.062 2 D HN 0.154 nan 8.370 nan 0.000 0.524 3 P HA 0.398 nan 4.420 nan 0.000 0.206 3 P C -2.656 174.634 177.300 -0.017 0.000 1.870 3 P CA -1.238 61.849 63.100 -0.023 0.000 1.166 3 P CB 0.681 32.373 31.700 -0.013 0.000 1.760 4 P HA 0.464 nan 4.420 nan 0.000 0.285 4 P C -0.722 176.572 177.300 -0.011 0.000 1.285 4 P CA -1.008 62.082 63.100 -0.017 0.000 0.854 4 P CB 1.385 33.071 31.700 -0.023 0.000 1.180 5 A N 0.583 123.399 122.820 -0.006 0.000 3.037 5 A HA 0.249 4.571 4.320 0.004 0.000 0.272 5 A C 1.380 178.961 177.584 -0.005 0.000 1.723 5 A CA -0.347 51.690 52.037 -0.000 0.000 1.413 5 A CB -1.728 17.273 19.000 0.001 0.000 1.112 5 A HN 0.660 nan 8.150 nan 0.000 0.606 6 C N -0.751 118.545 119.300 -0.007 0.000 2.634 6 C HA 0.364 4.827 4.460 0.004 0.000 0.268 6 C C 1.458 176.444 174.990 -0.006 0.000 1.322 6 C CA 0.065 59.074 59.018 -0.015 0.000 1.737 6 C CB -1.119 26.602 27.740 -0.031 0.000 1.976 6 C HN 0.680 nan 8.230 nan 0.000 0.547 7 G N 1.597 110.409 108.800 0.019 0.000 2.741 7 G HA2 0.380 4.342 3.960 0.004 0.000 0.301 7 G HA3 0.380 4.342 3.960 0.004 0.000 0.301 7 G C 0.284 175.183 174.900 -0.002 0.000 0.834 7 G CA -0.063 45.054 45.100 0.028 0.000 1.683 7 G HN 0.451 nan 8.290 nan 0.000 0.506 8 S N 1.963 117.643 115.700 -0.033 0.000 3.122 8 S HA 0.209 4.682 4.470 0.004 0.000 0.249 8 S C 0.712 175.262 174.600 -0.082 0.000 1.334 8 S CA -0.184 57.987 58.200 -0.048 0.000 1.251 8 S CB -0.501 62.668 63.200 -0.051 0.000 1.034 8 S HN 0.523 nan 8.310 nan 0.000 0.478 9 I N 0.946 121.476 120.570 -0.066 0.000 2.385 9 I HA 0.252 4.424 4.170 0.004 0.000 0.294 9 I C 0.071 176.144 176.117 -0.073 0.000 0.988 9 I CA -0.910 60.334 61.300 -0.092 0.000 1.265 9 I CB 1.381 39.362 38.000 -0.032 0.000 1.388 9 I HN -0.094 nan 8.210 nan 0.000 0.480 10 V N 7.835 127.644 119.914 -0.174 0.000 2.421 10 V HA 0.116 4.238 4.120 0.004 0.000 0.271 10 V C -2.035 174.144 176.094 0.141 0.000 1.031 10 V CA -1.320 60.921 62.300 -0.099 0.000 1.032 10 V CB -0.088 31.494 31.823 -0.402 0.000 1.009 10 V HN 0.578 nan 8.190 nan 0.000 0.477 11 P HA 0.193 nan 4.420 nan 0.000 0.269 11 P C 0.783 178.155 177.300 0.120 0.000 1.209 11 P CA -0.181 62.997 63.100 0.130 0.000 0.776 11 P CB 0.636 32.368 31.700 0.054 0.000 0.876 12 R N 1.935 122.423 120.500 -0.020 0.000 2.113 12 R HA -0.229 4.114 4.340 0.004 0.000 0.244 12 R C 2.224 178.117 176.300 -0.678 0.000 1.142 12 R CA 1.745 57.472 56.100 -0.621 0.000 0.953 12 R CB -0.446 29.605 30.300 -0.415 0.000 0.860 12 R HN 0.456 nan 8.270 nan 0.000 0.438 13 R N 0.975 121.295 120.500 -0.300 0.000 2.103 13 R HA -0.217 4.125 4.340 0.004 0.000 0.242 13 R C 2.112 178.335 176.300 -0.127 0.000 1.142 13 R CA 1.908 57.886 56.100 -0.203 0.000 0.960 13 R CB -0.126 30.111 30.300 -0.106 0.000 0.858 13 R HN 0.314 nan 8.270 nan 0.000 0.439 14 E N -0.223 119.954 120.200 -0.039 0.000 2.153 14 E HA -0.173 4.180 4.350 0.004 0.000 0.194 14 E C 1.172 177.883 176.600 0.185 0.000 0.988 14 E CA 1.288 57.734 56.400 0.076 0.000 0.811 14 E CB -0.067 29.702 29.700 0.115 0.000 0.746 14 E HN 0.623 nan 8.360 nan 0.000 0.466 15 W N -0.350 121.015 121.300 0.108 0.000 3.316 15 W HA 0.351 5.013 4.660 0.004 0.000 0.327 15 W C -0.418 176.142 176.519 0.068 0.000 1.232 15 W CA -0.308 57.112 57.345 0.125 0.000 1.805 15 W CB -0.124 29.465 29.460 0.216 0.000 1.090 15 W HN -0.082 nan 8.180 nan 0.000 0.654 16 R N 0.514 120.946 120.500 -0.114 0.000 3.418 16 R HA -0.141 4.201 4.340 0.004 0.000 0.274 16 R C 0.410 176.541 176.300 -0.282 0.000 1.108 16 R CA 0.573 56.593 56.100 -0.133 0.000 0.741 16 R CB -2.101 28.207 30.300 0.014 0.000 1.223 16 R HN 0.240 nan 8.270 nan 0.000 0.434 17 A N 0.799 123.134 122.820 -0.809 0.000 2.462 17 A HA 0.357 4.680 4.320 0.004 0.000 0.243 17 A C 0.827 178.173 177.584 -0.397 0.000 1.076 17 A CA -0.182 51.281 52.037 -0.956 0.000 0.773 17 A CB 0.335 18.294 19.000 -1.735 0.000 1.010 17 A HN 0.312 nan 8.150 nan 0.000 0.493 18 L N 1.401 122.513 121.223 -0.187 0.000 2.467 18 L HA 0.301 4.643 4.340 0.004 0.000 0.270 18 L C 1.246 178.051 176.870 -0.109 0.000 1.205 18 L CA -0.195 54.586 54.840 -0.097 0.000 0.828 18 L CB 0.383 42.434 42.059 -0.014 0.000 1.101 18 L HN 0.856 nan 8.230 nan 0.000 0.479 19 A N 2.329 125.102 122.820 -0.078 0.000 2.531 19 A HA 0.157 4.480 4.320 0.004 0.000 0.236 19 A C 0.375 177.941 177.584 -0.029 0.000 1.062 19 A CA 0.083 52.083 52.037 -0.062 0.000 0.760 19 A CB 0.240 19.214 19.000 -0.043 0.000 0.995 19 A HN 0.664 nan 8.150 nan 0.000 0.501 20 S N 0.561 116.246 115.700 -0.025 0.000 2.584 20 S HA 0.236 4.709 4.470 0.004 0.000 0.273 20 S C 0.637 175.239 174.600 0.003 0.000 1.311 20 S CA -0.331 57.870 58.200 0.002 0.000 1.034 20 S CB 0.395 63.596 63.200 0.002 0.000 0.939 20 S HN 0.663 nan 8.310 nan 0.000 0.513 21 E N 1.724 121.932 120.200 0.013 0.000 2.501 21 E HA 0.140 4.493 4.350 0.004 0.000 0.201 21 E C -0.280 176.319 176.600 -0.002 0.000 1.016 21 E CA -0.187 56.218 56.400 0.007 0.000 0.920 21 E CB 0.306 30.015 29.700 0.015 0.000 1.023 21 E HN 0.552 nan 8.360 nan 0.000 0.474 22 c N 1.281 119.877 118.600 -0.006 0.000 2.536 22 c HA 0.327 4.899 4.570 0.004 0.000 0.396 22 c C 1.493 175.572 174.090 -0.018 0.000 1.279 22 c CA -0.557 55.758 56.329 -0.022 0.000 2.148 22 c CB 0.457 42.950 42.510 -0.029 0.000 2.584 22 c HN 0.374 nan 8.230 nan 0.000 0.579 23 R N 0.236 120.722 120.500 -0.023 0.000 2.612 23 R HA 0.169 4.511 4.340 0.004 0.000 0.260 23 R C 0.275 176.566 176.300 -0.014 0.000 0.943 23 R CA -0.174 55.918 56.100 -0.015 0.000 1.036 23 R CB -0.166 30.127 30.300 -0.013 0.000 1.520 23 R HN 0.775 nan 8.270 nan 0.000 0.563 24 E N 2.269 122.453 120.200 -0.025 0.000 2.376 24 E HA 0.051 4.404 4.350 0.004 0.000 0.266 24 E C -0.492 176.103 176.600 -0.008 0.000 1.009 24 E CA 0.175 56.562 56.400 -0.022 0.000 0.902 24 E CB 0.650 30.326 29.700 -0.039 0.000 0.972 24 E HN -0.029 nan 8.360 nan 0.000 0.439 25 R N 3.429 123.932 120.500 0.004 0.000 2.540 25 R HA 0.404 4.746 4.340 0.004 0.000 0.287 25 R C -0.241 176.079 176.300 0.034 0.000 0.980 25 R CA -0.740 55.374 56.100 0.023 0.000 0.966 25 R CB 1.040 31.356 30.300 0.026 0.000 1.106 25 R HN 0.461 nan 8.270 nan 0.000 0.480 26 L N 0.932 122.191 121.223 0.059 0.000 2.421 26 L HA 0.311 4.654 4.340 0.004 0.000 0.263 26 L C 0.643 177.556 176.870 0.072 0.000 1.122 26 L CA -0.433 54.454 54.840 0.079 0.000 0.804 26 L CB 1.437 43.570 42.059 0.123 0.000 1.150 26 L HN 0.695 nan 8.230 nan 0.000 0.457 27 T N -0.599 113.996 114.554 0.069 0.000 2.756 27 T HA 0.465 4.818 4.350 0.004 0.000 0.290 27 T C -0.211 174.525 174.700 0.060 0.000 0.985 27 T CA -1.001 61.132 62.100 0.054 0.000 0.955 27 T CB 0.772 69.663 68.868 0.039 0.000 0.930 27 T HN 0.657 nan 8.240 nan 0.000 0.451 28 R N 3.175 123.705 120.500 0.050 0.000 2.500 28 R HA 0.644 4.987 4.340 0.004 0.000 0.275 28 R C -2.296 174.013 176.300 0.016 0.000 1.051 28 R CA -1.626 54.495 56.100 0.036 0.000 1.088 28 R CB -0.112 30.198 30.300 0.018 0.000 1.063 28 R HN 0.418 nan 8.270 nan 0.000 0.511 29 P HA 0.089 nan 4.420 nan 0.000 0.281 29 P C -0.535 176.785 177.300 0.032 0.000 1.252 29 P CA -0.493 62.608 63.100 0.002 0.000 0.778 29 P CB 1.306 33.000 31.700 -0.011 0.000 0.895 30 V N 5.017 124.965 119.914 0.057 0.000 2.555 30 V HA 0.103 4.226 4.120 0.004 0.000 0.286 30 V C 2.171 178.314 176.094 0.082 0.000 1.044 30 V CA 0.019 62.382 62.300 0.105 0.000 1.026 30 V CB 0.788 32.715 31.823 0.173 0.000 0.981 30 V HN 0.666 nan 8.190 nan 0.000 0.480 31 R N 2.992 123.519 120.500 0.046 0.000 2.140 31 R HA 0.066 4.409 4.340 0.004 0.000 0.213 31 R C -0.292 175.892 176.300 -0.195 0.000 1.059 31 R CA 0.672 56.683 56.100 -0.148 0.000 1.000 31 R CB 0.217 30.280 30.300 -0.394 0.000 0.910 31 R HN 0.652 nan 8.270 nan 0.000 0.455 32 Y N -0.883 119.587 120.300 0.283 0.000 2.509 32 Y HA 0.486 5.038 4.550 0.004 0.000 0.341 32 Y C -0.562 175.517 175.900 0.298 0.000 1.038 32 Y CA -1.042 57.258 58.100 0.333 0.000 1.089 32 Y CB 2.259 40.983 38.460 0.440 0.000 1.241 32 Y HN -0.360 nan 8.280 nan 0.000 0.468 33 V N 3.111 123.306 119.914 0.467 0.000 2.483 33 V HA 0.467 4.590 4.120 0.004 0.000 0.297 33 V C -0.987 175.281 176.094 0.290 0.000 1.027 33 V CA -0.882 61.618 62.300 0.333 0.000 0.855 33 V CB 1.739 33.736 31.823 0.290 0.000 0.995 33 V HN 0.525 nan 8.190 nan 0.000 0.424 34 V N 5.656 125.694 119.914 0.207 0.000 2.417 34 V HA 0.475 4.598 4.120 0.004 0.000 0.291 34 V C -0.142 176.019 176.094 0.111 0.000 1.024 34 V CA -0.651 61.734 62.300 0.143 0.000 0.861 34 V CB 1.917 33.828 31.823 0.147 0.000 0.985 34 V HN 0.584 nan 8.190 nan 0.000 0.436 35 V N 5.071 125.077 119.914 0.153 0.000 2.370 35 V HA 0.618 4.741 4.120 0.004 0.000 0.279 35 V C 0.370 176.565 176.094 0.168 0.000 1.029 35 V CA -0.031 62.375 62.300 0.177 0.000 0.870 35 V CB 1.641 33.578 31.823 0.190 0.000 0.984 35 V HN 1.062 nan 8.190 nan 0.000 0.451 36 S N 3.834 119.634 115.700 0.167 0.000 2.709 36 S HA 0.826 5.299 4.470 0.004 0.000 0.302 36 S C -0.888 173.891 174.600 0.299 0.000 1.127 36 S CA -0.747 57.591 58.200 0.230 0.000 0.905 36 S CB 2.295 65.608 63.200 0.187 0.000 1.151 36 S HN 0.946 nan 8.310 nan 0.000 0.510 37 H N -1.537 117.671 119.070 0.229 0.000 2.747 37 H HA 0.562 5.121 4.556 0.005 0.000 0.371 37 H C 0.551 176.009 175.328 0.217 0.000 1.161 37 H CA -0.301 55.904 56.048 0.261 0.000 1.167 37 H CB 0.649 30.657 29.762 0.410 0.000 1.732 37 H HN 0.716 nan 8.280 nan 0.000 0.544 38 T N -1.756 112.876 114.554 0.130 0.000 3.085 38 T HA 0.243 4.596 4.350 0.004 0.000 0.263 38 T C 1.456 176.110 174.700 -0.076 0.000 1.127 38 T CA 0.731 62.894 62.100 0.104 0.000 1.103 38 T CB -0.575 68.345 68.868 0.087 0.000 0.921 38 T HN 1.315 nan 8.240 nan 0.000 0.510 39 A N 0.079 122.573 122.820 -0.543 0.000 3.132 39 A HA -0.034 4.288 4.320 0.004 0.000 0.266 39 A C 1.108 178.519 177.584 -0.289 0.000 1.216 39 A CA 1.337 52.957 52.037 -0.695 0.000 0.985 39 A CB -2.209 16.602 19.000 -0.314 0.000 1.102 39 A HN 1.155 nan 8.150 nan 0.000 0.833 40 G N -0.784 107.903 108.800 -0.190 0.000 2.736 40 G HA2 0.637 4.599 3.960 0.004 0.000 0.229 40 G HA3 0.637 4.599 3.960 0.004 0.000 0.229 40 G C 0.336 175.153 174.900 -0.139 0.000 1.380 40 G CA 0.483 45.502 45.100 -0.136 0.000 1.040 40 G HN 1.620 nan 8.290 nan 0.000 0.568 41 S N -0.760 114.853 115.700 -0.145 0.000 2.576 41 S HA 0.387 4.860 4.470 0.004 0.000 0.276 41 S C 0.021 174.511 174.600 -0.184 0.000 1.339 41 S CA -0.373 57.698 58.200 -0.215 0.000 1.039 41 S CB 0.625 63.684 63.200 -0.234 0.000 0.902 41 S HN 0.918 nan 8.310 nan 0.000 0.516 42 H N -1.302 117.708 119.070 -0.100 0.000 2.523 42 H HA 0.785 5.344 4.556 0.004 0.000 0.345 42 H C 0.008 175.311 175.328 -0.042 0.000 1.261 42 H CA -1.127 54.885 56.048 -0.060 0.000 1.343 42 H CB 0.521 30.250 29.762 -0.055 0.000 1.650 42 H HN 0.969 nan 8.280 nan 0.000 0.591 43 c N 0.631 119.302 118.600 0.118 0.000 2.880 43 c HA 0.493 5.066 4.570 0.004 0.000 0.320 43 c C -0.756 173.412 174.090 0.130 0.000 1.176 43 c CA -0.732 55.629 56.329 0.053 0.000 1.390 43 c CB 1.545 44.032 42.510 -0.038 0.000 1.846 43 c HN 1.052 nan 8.230 nan 0.000 0.478 44 D N 0.435 120.903 120.400 0.113 0.000 2.720 44 D HA 0.305 4.948 4.640 0.004 0.000 0.285 44 D C 0.101 176.452 176.300 0.084 0.000 1.359 44 D CA 0.164 54.231 54.000 0.112 0.000 0.818 44 D CB 0.197 41.070 40.800 0.121 0.000 1.108 44 D HN 1.010 nan 8.370 nan 0.000 0.474 45 T N -3.919 110.680 114.554 0.074 0.000 2.916 45 T HA 0.461 4.813 4.350 0.004 0.000 0.305 45 T C -2.427 172.327 174.700 0.090 0.000 1.119 45 T CA -1.662 60.481 62.100 0.072 0.000 1.008 45 T CB 2.711 71.610 68.868 0.052 0.000 1.129 45 T HN -0.387 nan 8.240 nan 0.000 0.480 46 P HA -0.037 nan 4.420 nan 0.000 0.216 46 P C 1.612 178.996 177.300 0.140 0.000 1.150 46 P CA 1.625 64.823 63.100 0.162 0.000 0.837 46 P CB -0.282 31.493 31.700 0.125 0.000 0.786 47 A N 0.438 123.311 122.820 0.088 0.000 1.898 47 A HA -0.161 4.162 4.320 0.004 0.000 0.216 47 A C 2.407 180.017 177.584 0.044 0.000 1.181 47 A CA 2.448 54.528 52.037 0.071 0.000 0.620 47 A CB -1.458 17.572 19.000 0.050 0.000 0.819 47 A HN 0.368 nan 8.150 nan 0.000 0.442 48 S N -1.522 114.191 115.700 0.022 0.000 2.425 48 S HA -0.109 4.363 4.470 0.004 0.000 0.225 48 S C 1.832 176.391 174.600 -0.069 0.000 1.024 48 S CA 1.077 59.267 58.200 -0.017 0.000 0.951 48 S CB -1.000 62.190 63.200 -0.017 0.000 0.796 48 S HN 0.529 nan 8.310 nan 0.000 0.498 49 c N 1.964 120.518 118.600 -0.077 0.000 2.446 49 c HA 0.368 4.941 4.570 0.004 0.000 0.279 49 c C 3.218 177.004 174.090 -0.506 0.000 1.366 49 c CA 0.339 56.497 56.329 -0.285 0.000 1.763 49 c CB -1.538 40.848 42.510 -0.206 0.000 1.929 49 c HN 0.754 nan 8.230 nan 0.000 0.509 50 A N 0.150 122.877 122.820 -0.155 0.000 1.902 50 A HA -0.246 4.077 4.320 0.004 0.000 0.217 50 A C 2.087 179.668 177.584 -0.006 0.000 1.181 50 A CA 2.099 54.146 52.037 0.016 0.000 0.623 50 A CB -0.634 18.505 19.000 0.231 0.000 0.818 50 A HN 0.549 nan 8.150 nan 0.000 0.443 51 Q N -0.768 119.021 119.800 -0.019 0.000 2.079 51 Q HA -0.197 4.146 4.340 0.004 0.000 0.200 51 Q C 2.184 178.142 176.000 -0.070 0.000 0.974 51 Q CA 2.176 57.975 55.803 -0.007 0.000 0.840 51 Q CB -0.390 28.341 28.738 -0.012 0.000 0.898 51 Q HN 0.604 nan 8.270 nan 0.000 0.430 52 Q N -0.247 119.462 119.800 -0.152 0.000 2.096 52 Q HA -0.066 4.276 4.340 0.004 0.000 0.204 52 Q C 1.840 177.692 176.000 -0.247 0.000 0.982 52 Q CA 2.109 57.801 55.803 -0.186 0.000 0.850 52 Q CB -0.778 27.833 28.738 -0.213 0.000 0.901 52 Q HN 0.447 nan 8.270 nan 0.000 0.422 53 A N -0.023 122.542 122.820 -0.424 0.000 1.902 53 A HA -0.255 4.068 4.320 0.004 0.000 0.217 53 A C 2.037 179.439 177.584 -0.304 0.000 1.181 53 A CA 1.715 53.377 52.037 -0.625 0.000 0.623 53 A CB -0.584 17.631 19.000 -1.308 0.000 0.818 53 A HN 0.558 nan 8.150 nan 0.000 0.443 54 Q N -0.372 119.452 119.800 0.039 0.000 2.084 54 Q HA -0.173 4.169 4.340 0.004 0.000 0.202 54 Q C 1.861 177.927 176.000 0.109 0.000 0.978 54 Q CA 1.530 57.492 55.803 0.266 0.000 0.844 54 Q CB -0.205 28.670 28.738 0.228 0.000 0.898 54 Q HN 0.642 nan 8.270 nan 0.000 0.426 55 N N -0.155 118.554 118.700 0.015 0.000 2.142 55 N HA -0.117 4.626 4.740 0.004 0.000 0.186 55 N C 1.824 177.335 175.510 0.001 0.000 1.023 55 N CA 1.030 54.080 53.050 -0.000 0.000 0.852 55 N CB -0.367 38.097 38.487 -0.040 0.000 0.998 55 N HN 0.044 nan 8.380 nan 0.000 0.424 56 V N 1.484 121.366 119.914 -0.053 0.000 2.295 56 V HA -0.210 3.912 4.120 0.004 0.000 0.246 56 V C 2.537 178.509 176.094 -0.202 0.000 1.049 56 V CA 1.590 63.835 62.300 -0.092 0.000 1.024 56 V CB -0.609 31.145 31.823 -0.114 0.000 0.648 56 V HN 0.389 nan 8.190 nan 0.000 0.447 57 Q N -0.378 119.373 119.800 -0.081 0.000 2.124 57 Q HA -0.221 4.121 4.340 0.004 0.000 0.202 57 Q C 2.459 178.502 176.000 0.072 0.000 0.977 57 Q CA 1.979 57.800 55.803 0.031 0.000 0.850 57 Q CB -0.185 28.746 28.738 0.321 0.000 0.901 57 Q HN 0.593 nan 8.270 nan 0.000 0.429 58 S N -0.501 115.253 115.700 0.091 0.000 2.368 58 S HA -0.189 4.283 4.470 0.004 0.000 0.225 58 S C 1.754 176.432 174.600 0.131 0.000 1.030 58 S CA 1.186 59.446 58.200 0.099 0.000 0.999 58 S CB -0.540 62.708 63.200 0.081 0.000 0.844 58 S HN 0.657 nan 8.310 nan 0.000 0.459 59 Y N 2.051 122.335 120.300 -0.026 0.000 2.128 59 Y HA -0.166 4.386 4.550 0.004 0.000 0.284 59 Y C 2.059 177.965 175.900 0.011 0.000 1.154 59 Y CA 2.155 60.249 58.100 -0.010 0.000 1.149 59 Y CB -1.285 37.178 38.460 0.006 0.000 0.976 59 Y HN 0.559 nan 8.280 nan 0.000 0.505 60 H N -1.843 117.065 119.070 -0.269 0.000 2.357 60 H HA -0.096 4.463 4.556 0.004 0.000 0.301 60 H C 2.272 177.443 175.328 -0.262 0.000 1.082 60 H CA 1.323 57.069 56.048 -0.504 0.000 1.342 60 H CB 0.068 29.691 29.762 -0.230 0.000 1.389 60 H HN 0.249 nan 8.280 nan 0.000 0.511 61 V N 0.600 120.562 119.914 0.081 0.000 2.379 61 V HA -0.113 4.009 4.120 0.004 0.000 0.243 61 V C 2.253 178.374 176.094 0.045 0.000 1.035 61 V CA 1.341 63.698 62.300 0.094 0.000 1.035 61 V CB -0.186 31.703 31.823 0.111 0.000 0.673 61 V HN 0.285 nan 8.190 nan 0.000 0.457 62 R N 0.026 120.553 120.500 0.044 0.000 2.100 62 R HA 0.008 4.350 4.340 0.004 0.000 0.220 62 R C 2.035 178.349 176.300 0.023 0.000 1.091 62 R CA 1.207 57.330 56.100 0.038 0.000 0.986 62 R CB -0.137 30.192 30.300 0.048 0.000 0.888 62 R HN 0.517 nan 8.270 nan 0.000 0.444 63 N N 0.310 119.023 118.700 0.021 0.000 2.420 63 N HA 0.032 4.775 4.740 0.004 0.000 0.185 63 N C 1.764 177.219 175.510 -0.091 0.000 1.033 63 N CA 0.764 53.828 53.050 0.023 0.000 0.879 63 N CB 0.078 38.669 38.487 0.173 0.000 1.071 63 N HN 0.083 nan 8.380 nan 0.000 0.437 64 L N 0.537 121.584 121.223 -0.293 0.000 2.478 64 L HA 0.142 4.484 4.340 0.004 0.000 0.223 64 L C 0.995 177.686 176.870 -0.298 0.000 1.140 64 L CA 0.432 54.962 54.840 -0.515 0.000 0.842 64 L CB -0.638 40.656 42.059 -1.275 0.000 0.953 64 L HN 0.252 nan 8.230 nan 0.000 0.452 65 G N -0.842 107.885 108.800 -0.121 0.000 2.198 65 G HA2 -0.251 3.712 3.960 0.004 0.000 0.260 65 G HA3 -0.251 3.712 3.960 0.004 0.000 0.260 65 G C -0.137 174.883 174.900 0.199 0.000 1.025 65 G CA -0.198 44.924 45.100 0.037 0.000 0.769 65 G HN 0.180 nan 8.290 nan 0.000 0.507 66 W N -0.995 120.280 121.300 -0.041 0.000 2.183 66 W HA 0.519 5.182 4.660 0.004 0.000 0.348 66 W C 1.996 178.504 176.519 -0.018 0.000 1.257 66 W CA -1.011 56.306 57.345 -0.047 0.000 1.324 66 W CB -0.163 29.248 29.460 -0.083 0.000 1.144 66 W HN 0.527 nan 8.180 nan 0.000 0.622 67 c N -1.218 117.486 118.600 0.174 0.000 2.456 67 c HA 0.053 4.626 4.570 0.004 0.000 0.279 67 c C 0.292 174.444 174.090 0.103 0.000 1.427 67 c CA 0.686 57.068 56.329 0.088 0.000 1.778 67 c CB -1.258 41.259 42.510 0.012 0.000 1.842 67 c HN 0.576 nan 8.230 nan 0.000 0.531 68 D N -2.143 118.357 120.400 0.167 0.000 2.808 68 D HA 0.199 4.841 4.640 0.004 0.000 0.294 68 D C -1.035 175.431 176.300 0.277 0.000 1.278 68 D CA -0.384 53.721 54.000 0.175 0.000 0.756 68 D CB 1.291 42.155 40.800 0.107 0.000 1.271 68 D HN 0.032 nan 8.370 nan 0.000 0.425 69 V N 1.290 121.362 119.914 0.263 0.000 2.814 69 V HA 0.377 4.500 4.120 0.004 0.000 0.307 69 V C 1.575 177.844 176.094 0.292 0.000 1.089 69 V CA 1.589 64.060 62.300 0.284 0.000 1.212 69 V CB 1.045 32.971 31.823 0.172 0.000 0.912 69 V HN 0.705 nan 8.190 nan 0.000 0.497 70 G N 5.314 114.360 108.800 0.410 0.000 2.534 70 G HA2 -0.079 3.884 3.960 0.004 0.000 0.217 70 G HA3 -0.079 3.884 3.960 0.004 0.000 0.217 70 G C 0.228 175.106 174.900 -0.036 0.000 1.128 70 G CA 0.233 45.367 45.100 0.057 0.000 0.784 70 G HN 0.688 nan 8.290 nan 0.000 0.542 71 Y N 0.164 120.612 120.300 0.247 0.000 2.307 71 Y HA 0.305 4.858 4.550 0.004 0.000 0.324 71 Y C 1.442 177.299 175.900 -0.073 0.000 1.238 71 Y CA -1.261 56.884 58.100 0.075 0.000 1.280 71 Y CB 0.640 39.119 38.460 0.032 0.000 1.248 71 Y HN -0.138 nan 8.280 nan 0.000 0.508 72 N N 0.833 119.510 118.700 -0.038 0.000 2.250 72 N HA -0.028 4.714 4.740 0.004 0.000 0.181 72 N C -0.769 174.193 175.510 -0.914 0.000 1.017 72 N CA 1.241 54.027 53.050 -0.441 0.000 0.866 72 N CB 0.124 38.389 38.487 -0.370 0.000 0.985 72 N HN 0.392 nan 8.380 nan 0.000 0.429 73 F N -0.384 119.506 119.950 -0.101 0.000 2.631 73 F HA 0.454 4.984 4.527 0.004 0.000 0.308 73 F C -0.701 175.016 175.800 -0.139 0.000 1.097 73 F CA -0.880 57.031 58.000 -0.149 0.000 0.952 73 F CB 1.269 40.100 39.000 -0.281 0.000 1.307 73 F HN -0.325 nan 8.300 nan 0.000 0.450 74 L N 3.415 124.672 121.223 0.058 0.000 2.333 74 L HA 0.630 4.972 4.340 0.004 0.000 0.269 74 L C -0.917 175.904 176.870 -0.082 0.000 1.010 74 L CA -0.579 54.205 54.840 -0.092 0.000 0.818 74 L CB 1.539 43.510 42.059 -0.148 0.000 1.306 74 L HN 0.291 nan 8.230 nan 0.000 0.430 75 I N 1.306 121.732 120.570 -0.241 0.000 2.378 75 I HA 0.516 4.688 4.170 0.004 0.000 0.291 75 I C 0.568 176.639 176.117 -0.076 0.000 0.992 75 I CA -0.383 60.752 61.300 -0.274 0.000 1.154 75 I CB 1.143 38.642 38.000 -0.834 0.000 1.315 75 I HN 0.624 nan 8.210 nan 0.000 0.448 76 G N 4.116 112.971 108.800 0.091 0.000 2.437 76 G HA2 0.391 4.354 3.960 0.004 0.000 0.319 76 G HA3 0.391 4.354 3.960 0.004 0.000 0.319 76 G C 0.358 175.350 174.900 0.152 0.000 1.158 76 G CA -0.324 44.852 45.100 0.128 0.000 0.899 76 G HN 0.684 nan 8.290 nan 0.000 0.502 77 E N 0.014 120.316 120.200 0.170 0.000 2.502 77 E HA -0.075 4.277 4.350 0.004 0.000 0.194 77 E C 0.912 177.592 176.600 0.133 0.000 1.062 77 E CA 0.387 56.892 56.400 0.175 0.000 0.867 77 E CB 0.344 30.157 29.700 0.189 0.000 0.888 77 E HN 0.661 nan 8.360 nan 0.000 0.510 78 D N -0.136 120.344 120.400 0.134 0.000 2.363 78 D HA -0.029 4.614 4.640 0.004 0.000 0.226 78 D C 1.295 177.651 176.300 0.093 0.000 1.020 78 D CA 0.711 54.780 54.000 0.115 0.000 0.892 78 D CB -0.095 40.788 40.800 0.138 0.000 0.900 78 D HN 0.148 nan 8.370 nan 0.000 0.531 79 G N -0.008 108.847 108.800 0.092 0.000 2.143 79 G HA2 -0.234 3.729 3.960 0.004 0.000 0.248 79 G HA3 -0.234 3.729 3.960 0.004 0.000 0.248 79 G C -0.137 174.772 174.900 0.016 0.000 0.991 79 G CA 0.327 45.458 45.100 0.053 0.000 0.689 79 G HN 0.412 nan 8.290 nan 0.000 0.522 80 L N -0.067 121.174 121.223 0.031 0.000 2.346 80 L HA 0.686 5.029 4.340 0.004 0.000 0.274 80 L C 0.385 177.163 176.870 -0.154 0.000 1.007 80 L CA -1.362 53.424 54.840 -0.090 0.000 0.818 80 L CB 2.161 44.122 42.059 -0.163 0.000 1.284 80 L HN -0.087 nan 8.230 nan 0.000 0.424 81 V N 2.081 121.831 119.914 -0.274 0.000 2.481 81 V HA 0.296 4.419 4.120 0.004 0.000 0.286 81 V C -0.838 175.022 176.094 -0.390 0.000 1.042 81 V CA -0.370 61.794 62.300 -0.227 0.000 0.928 81 V CB 1.283 32.968 31.823 -0.229 0.000 0.986 81 V HN 0.396 nan 8.190 nan 0.000 0.462 82 Y N 2.015 122.273 120.300 -0.070 0.000 2.341 82 Y HA 0.345 4.897 4.550 0.004 0.000 0.337 82 Y C 0.565 176.516 175.900 0.085 0.000 1.014 82 Y CA -0.549 57.499 58.100 -0.088 0.000 1.111 82 Y CB 1.291 39.482 38.460 -0.449 0.000 1.194 82 Y HN 0.631 nan 8.280 nan 0.000 0.462 83 E N 2.407 122.824 120.200 0.362 0.000 2.351 83 E HA 0.233 4.585 4.350 0.004 0.000 0.266 83 E C 0.205 177.026 176.600 0.369 0.000 1.031 83 E CA 0.071 56.686 56.400 0.359 0.000 0.911 83 E CB 0.525 30.418 29.700 0.322 0.000 0.986 83 E HN 0.952 nan 8.360 nan 0.000 0.446 84 G N 4.004 112.800 108.800 -0.008 0.000 3.434 84 G HA2 0.016 3.978 3.960 0.004 0.000 0.192 84 G HA3 0.016 3.978 3.960 0.004 0.000 0.192 84 G C 0.686 175.547 174.900 -0.066 0.000 1.704 84 G CA -0.360 44.778 45.100 0.063 0.000 0.936 84 G HN 0.571 nan 8.290 nan 0.000 0.623 85 R N 0.394 120.804 120.500 -0.151 0.000 2.237 85 R HA 0.181 4.523 4.340 0.004 0.000 0.219 85 R C 1.456 177.591 176.300 -0.276 0.000 1.080 85 R CA 0.647 56.662 56.100 -0.142 0.000 0.995 85 R CB -0.510 29.741 30.300 -0.082 0.000 0.875 85 R HN 0.796 nan 8.270 nan 0.000 0.462 86 G N 0.235 108.629 108.800 -0.677 0.000 2.693 86 G HA2 -0.301 3.662 3.960 0.004 0.000 0.226 86 G HA3 -0.301 3.662 3.960 0.004 0.000 0.226 86 G C 0.105 174.709 174.900 -0.493 0.000 1.354 86 G CA -0.019 44.566 45.100 -0.857 0.000 0.873 86 G HN 0.431 nan 8.290 nan 0.000 0.562 87 W N 0.056 121.400 121.300 0.073 0.000 2.519 87 W HA 0.119 4.781 4.660 0.004 0.000 0.266 87 W C 2.435 178.998 176.519 0.073 0.000 1.253 87 W CA 0.876 58.314 57.345 0.155 0.000 1.274 87 W CB -0.017 29.555 29.460 0.187 0.000 1.114 87 W HN 0.549 nan 8.180 nan 0.000 0.596 88 N N -0.806 118.039 118.700 0.241 0.000 2.250 88 N HA 0.074 4.817 4.740 0.004 0.000 0.190 88 N C 0.044 175.608 175.510 0.091 0.000 1.116 88 N CA 0.008 53.154 53.050 0.159 0.000 0.881 88 N CB 0.502 39.069 38.487 0.134 0.000 1.006 88 N HN -0.178 nan 8.380 nan 0.000 0.491 89 I N 1.451 122.053 120.570 0.054 0.000 2.441 89 I HA 0.176 4.348 4.170 0.004 0.000 0.295 89 I C 0.242 176.373 176.117 0.023 0.000 0.994 89 I CA -0.932 60.380 61.300 0.022 0.000 1.144 89 I CB 1.633 39.628 38.000 -0.007 0.000 1.314 89 I HN -0.002 nan 8.210 nan 0.000 0.445 90 K N 3.638 124.046 120.400 0.013 0.000 2.412 90 K HA 0.351 4.673 4.320 0.004 0.000 0.281 90 K C 0.364 176.955 176.600 -0.015 0.000 1.027 90 K CA -0.072 56.223 56.287 0.013 0.000 0.989 90 K CB 0.722 33.210 32.500 -0.020 0.000 0.935 90 K HN 0.867 nan 8.250 nan 0.000 0.475 91 G N 1.610 110.438 108.800 0.046 0.000 2.557 91 G HA2 0.546 4.508 3.960 0.004 0.000 0.292 91 G HA3 0.546 4.508 3.960 0.004 0.000 0.292 91 G C -1.074 173.712 174.900 -0.189 0.000 1.237 91 G CA -0.599 44.540 45.100 0.064 0.000 0.978 91 G HN 0.694 nan 8.290 nan 0.000 0.498 92 A N -0.325 122.346 122.820 -0.249 0.000 3.030 92 A HA 0.608 4.931 4.320 0.004 0.000 0.335 92 A C -0.058 177.327 177.584 -0.331 0.000 1.089 92 A CA -0.300 51.415 52.037 -0.537 0.000 0.807 92 A CB -0.060 18.327 19.000 -1.021 0.000 1.099 92 A HN 1.020 nan 8.150 nan 0.000 0.474 93 H N -2.348 116.666 119.070 -0.094 0.000 3.876 93 H HA 0.571 5.130 4.556 0.004 0.000 0.262 93 H C 0.498 175.811 175.328 -0.025 0.000 1.158 93 H CA 0.654 56.697 56.048 -0.009 0.000 1.170 93 H CB 0.520 30.346 29.762 0.106 0.000 1.528 93 H HN 0.543 nan 8.280 nan 0.000 0.689 94 A N 0.656 123.354 122.820 -0.202 0.000 2.622 94 A HA 0.691 5.014 4.320 0.004 0.000 0.283 94 A C 0.984 178.650 177.584 0.136 0.000 0.998 94 A CA 0.184 52.269 52.037 0.080 0.000 0.985 94 A CB -0.250 18.866 19.000 0.193 0.000 1.236 94 A HN 1.077 nan 8.150 nan 0.000 0.559 95 G N 0.364 109.183 108.800 0.032 0.000 2.707 95 G HA2 -0.066 3.896 3.960 0.004 0.000 0.686 95 G HA3 -0.066 3.896 3.960 0.004 0.000 0.686 95 G C -1.597 173.294 174.900 -0.014 0.000 1.315 95 G CA -0.180 44.947 45.100 0.045 0.000 0.832 95 G HN 0.146 nan 8.290 nan 0.000 0.573 96 P HA -0.015 nan 4.420 nan 0.000 0.221 96 P C 1.620 178.868 177.300 -0.087 0.000 1.150 96 P CA 2.040 65.098 63.100 -0.070 0.000 0.800 96 P CB 0.044 31.708 31.700 -0.061 0.000 0.787 97 T N -1.719 112.782 114.554 -0.088 0.000 2.896 97 T HA -0.058 4.294 4.350 0.004 0.000 0.263 97 T C 1.253 175.685 174.700 -0.448 0.000 1.050 97 T CA 1.219 63.161 62.100 -0.263 0.000 1.140 97 T CB -0.555 68.138 68.868 -0.292 0.000 0.877 97 T HN 0.199 nan 8.240 nan 0.000 0.457 98 W N 1.251 122.515 121.300 -0.061 0.000 2.762 98 W HA 0.266 4.928 4.660 0.003 0.000 0.265 98 W C 2.161 178.656 176.519 -0.039 0.000 1.263 98 W CA -0.613 56.702 57.345 -0.050 0.000 1.411 98 W CB -0.185 29.258 29.460 -0.028 0.000 1.065 98 W HN 0.090 nan 8.180 nan 0.000 0.609 99 N N 1.098 119.817 118.700 0.033 0.000 2.069 99 N HA -0.142 4.601 4.740 0.004 0.000 0.191 99 N C -0.860 174.654 175.510 0.008 0.000 1.031 99 N CA 1.659 54.650 53.050 -0.099 0.000 0.852 99 N CB -1.924 36.426 38.487 -0.229 0.000 1.018 99 N HN 0.101 nan 8.380 nan 0.000 0.423 100 P HA -0.015 nan 4.420 nan 0.000 0.230 100 P C 1.080 178.422 177.300 0.069 0.000 1.158 100 P CA 0.985 64.091 63.100 0.011 0.000 0.769 100 P CB -0.084 31.596 31.700 -0.033 0.000 0.807 101 I N -4.165 116.475 120.570 0.118 0.000 4.147 101 I HA 0.299 4.472 4.170 0.004 0.000 0.329 101 I C 0.074 176.424 176.117 0.388 0.000 1.424 101 I CA -0.482 60.945 61.300 0.211 0.000 1.127 101 I CB 0.294 38.392 38.000 0.164 0.000 1.128 101 I HN -0.174 nan 8.210 nan 0.000 0.417 102 S N 0.592 116.522 115.700 0.383 0.000 2.661 102 S HA 0.691 5.164 4.470 0.004 0.000 0.285 102 S C -0.822 174.009 174.600 0.386 0.000 1.138 102 S CA -0.771 57.707 58.200 0.464 0.000 0.855 102 S CB 2.590 66.132 63.200 0.569 0.000 1.136 102 S HN 0.071 nan 8.310 nan 0.000 0.484 103 I N 1.419 122.185 120.570 0.326 0.000 2.377 103 I HA 0.495 4.668 4.170 0.004 0.000 0.293 103 I C 0.640 176.781 176.117 0.039 0.000 0.987 103 I CA -0.231 61.207 61.300 0.231 0.000 1.185 103 I CB 1.149 39.327 38.000 0.298 0.000 1.341 103 I HN 1.025 nan 8.210 nan 0.000 0.455 104 G N 7.543 116.146 108.800 -0.327 0.000 2.384 104 G HA2 0.617 4.580 3.960 0.004 0.000 0.316 104 G HA3 0.617 4.580 3.960 0.004 0.000 0.316 104 G C -0.450 174.312 174.900 -0.229 0.000 1.160 104 G CA -0.394 44.219 45.100 -0.811 0.000 0.936 104 G HN 0.611 nan 8.290 nan 0.000 0.455 105 I N 0.344 120.865 120.570 -0.082 0.000 2.404 105 I HA 0.801 4.974 4.170 0.004 0.000 0.293 105 I C -0.465 175.580 176.117 -0.121 0.000 0.992 105 I CA -0.751 60.520 61.300 -0.048 0.000 1.149 105 I CB 2.467 40.465 38.000 -0.004 0.000 1.315 105 I HN 0.299 nan 8.210 nan 0.000 0.446 106 S N 5.667 121.184 115.700 -0.306 0.000 2.502 106 S HA 0.623 5.095 4.470 0.004 0.000 0.304 106 S C -0.878 173.592 174.600 -0.218 0.000 1.097 106 S CA -0.520 57.454 58.200 -0.377 0.000 1.045 106 S CB 0.747 63.166 63.200 -1.302 0.000 1.019 106 S HN 0.500 nan 8.310 nan 0.000 0.481 107 F N 3.956 123.869 119.950 -0.061 0.000 2.438 107 F HA 0.368 4.897 4.527 0.004 0.000 0.356 107 F C 0.980 176.893 175.800 0.189 0.000 1.099 107 F CA -0.364 57.666 58.000 0.049 0.000 1.185 107 F CB 0.888 39.836 39.000 -0.087 0.000 1.115 107 F HN 0.320 nan 8.300 nan 0.000 0.526 108 M N 4.272 124.031 119.600 0.265 0.000 2.383 108 M HA 0.423 4.906 4.480 0.004 0.000 0.337 108 M C 0.391 176.822 176.300 0.219 0.000 1.422 108 M CA 0.102 55.485 55.300 0.139 0.000 1.333 108 M CB -0.204 32.385 32.600 -0.018 0.000 1.488 108 M HN 0.871 nan 8.290 nan 0.000 0.454 109 G N 2.109 110.984 108.800 0.124 0.000 2.356 109 G HA2 -0.040 3.923 3.960 0.004 0.000 0.288 109 G HA3 -0.040 3.923 3.960 0.004 0.000 0.288 109 G C -2.030 172.645 174.900 -0.375 0.000 1.302 109 G CA -0.904 44.116 45.100 -0.133 0.000 0.887 109 G HN 0.531 nan 8.290 nan 0.000 0.521 110 N N -0.270 118.101 118.700 -0.550 0.000 2.443 110 N HA 0.484 5.227 4.740 0.004 0.000 0.269 110 N C -1.015 174.292 175.510 -0.339 0.000 0.985 110 N CA -0.474 52.346 53.050 -0.384 0.000 0.921 110 N CB 1.222 39.582 38.487 -0.212 0.000 1.195 110 N HN 0.455 nan 8.380 nan 0.000 0.492 111 Y N 2.844 123.411 120.300 0.444 0.000 2.751 111 Y HA 0.269 4.821 4.550 0.004 0.000 0.289 111 Y C 1.616 177.554 175.900 0.063 0.000 1.110 111 Y CA -0.366 57.830 58.100 0.159 0.000 1.251 111 Y CB 0.422 38.921 38.460 0.064 0.000 1.178 111 Y HN 0.439 nan 8.280 nan 0.000 0.540 112 M N -0.175 119.524 119.600 0.164 0.000 2.236 112 M HA -0.030 4.452 4.480 0.004 0.000 0.266 112 M C 0.566 176.895 176.300 0.048 0.000 1.070 112 M CA 1.283 56.632 55.300 0.082 0.000 1.137 112 M CB -0.150 32.497 32.600 0.079 0.000 1.378 112 M HN 0.323 nan 8.290 nan 0.000 0.426 113 N N 0.269 118.993 118.700 0.038 0.000 2.238 113 N HA 0.209 4.952 4.740 0.004 0.000 0.235 113 N C -0.519 174.999 175.510 0.015 0.000 1.209 113 N CA 0.081 53.142 53.050 0.018 0.000 0.879 113 N CB 1.351 39.842 38.487 0.006 0.000 1.136 113 N HN 0.255 nan 8.380 nan 0.000 0.517 114 R N 0.125 120.649 120.500 0.041 0.000 2.698 114 R HA 0.472 4.815 4.340 0.004 0.000 0.275 114 R C -0.677 175.731 176.300 0.181 0.000 1.001 114 R CA -0.812 55.321 56.100 0.055 0.000 0.896 114 R CB 2.606 32.879 30.300 -0.046 0.000 1.218 114 R HN -0.119 nan 8.270 nan 0.000 0.462 115 V N -0.272 119.720 119.914 0.130 0.000 2.713 115 V HA 0.638 4.761 4.120 0.004 0.000 0.307 115 V C -2.443 173.740 176.094 0.147 0.000 1.052 115 V CA -2.594 59.767 62.300 0.101 0.000 0.967 115 V CB 1.244 33.068 31.823 0.001 0.000 1.019 115 V HN 0.564 nan 8.190 nan 0.000 0.459 116 P HA 0.292 nan 4.420 nan 0.000 0.269 116 P C -2.590 174.748 177.300 0.062 0.000 1.215 116 P CA -0.953 62.152 63.100 0.009 0.000 0.780 116 P CB -0.241 31.270 31.700 -0.316 0.000 0.898 117 P HA 0.125 nan 4.420 nan 0.000 0.272 117 P C -2.135 175.211 177.300 0.077 0.000 1.230 117 P CA -1.554 61.591 63.100 0.075 0.000 0.788 117 P CB -0.174 31.571 31.700 0.076 0.000 0.949 118 P HA -0.137 nan 4.420 nan 0.000 0.219 118 P C 1.559 178.896 177.300 0.062 0.000 1.146 118 P CA 1.681 64.815 63.100 0.056 0.000 0.808 118 P CB -0.152 31.570 31.700 0.037 0.000 0.779 119 R N -0.786 119.751 120.500 0.062 0.000 2.148 119 R HA 0.098 4.441 4.340 0.004 0.000 0.223 119 R C 1.981 178.325 176.300 0.073 0.000 1.088 119 R CA 1.372 57.505 56.100 0.055 0.000 0.985 119 R CB -1.184 29.146 30.300 0.050 0.000 0.880 119 R HN 0.031 nan 8.270 nan 0.000 0.451 120 A N 1.929 124.821 122.820 0.120 0.000 1.930 120 A HA 0.078 4.401 4.320 0.004 0.000 0.215 120 A C 2.248 179.983 177.584 0.251 0.000 1.176 120 A CA 0.628 52.770 52.037 0.174 0.000 0.632 120 A CB -0.328 18.840 19.000 0.280 0.000 0.819 120 A HN 0.245 nan 8.150 nan 0.000 0.445 121 L N -0.883 120.493 121.223 0.256 0.000 2.083 121 L HA -0.173 4.170 4.340 0.004 0.000 0.209 121 L C 2.826 179.765 176.870 0.115 0.000 1.083 121 L CA 1.325 56.327 54.840 0.270 0.000 0.752 121 L CB -0.494 41.682 42.059 0.196 0.000 0.899 121 L HN 0.337 nan 8.230 nan 0.000 0.433 122 R N -0.039 120.493 120.500 0.054 0.000 2.092 122 R HA -0.108 4.234 4.340 0.004 0.000 0.231 122 R C 2.478 178.761 176.300 -0.029 0.000 1.119 122 R CA 1.216 57.310 56.100 -0.009 0.000 0.970 122 R CB -0.472 29.824 30.300 -0.006 0.000 0.864 122 R HN 0.353 nan 8.270 nan 0.000 0.440 123 A N 1.427 124.238 122.820 -0.016 0.000 1.883 123 A HA -0.177 4.145 4.320 0.004 0.000 0.217 123 A C 2.385 179.909 177.584 -0.100 0.000 1.186 123 A CA 1.915 53.915 52.037 -0.062 0.000 0.624 123 A CB -0.693 18.269 19.000 -0.063 0.000 0.822 123 A HN 0.407 nan 8.150 nan 0.000 0.444 124 A N -1.317 121.462 122.820 -0.069 0.000 1.873 124 A HA -0.163 4.159 4.320 0.004 0.000 0.215 124 A C 2.148 179.682 177.584 -0.084 0.000 1.186 124 A CA 1.582 53.576 52.037 -0.072 0.000 0.616 124 A CB -0.514 18.572 19.000 0.143 0.000 0.823 124 A HN 0.527 nan 8.150 nan 0.000 0.442 125 Q N -0.375 119.348 119.800 -0.127 0.000 2.084 125 Q HA -0.221 4.122 4.340 0.004 0.000 0.202 125 Q C 1.947 177.866 176.000 -0.135 0.000 0.978 125 Q CA 1.866 57.540 55.803 -0.215 0.000 0.844 125 Q CB -0.594 27.970 28.738 -0.290 0.000 0.898 125 Q HN 0.796 nan 8.270 nan 0.000 0.426 126 N N 0.617 119.252 118.700 -0.108 0.000 2.166 126 N HA -0.160 4.582 4.740 0.004 0.000 0.186 126 N C 1.665 177.120 175.510 -0.091 0.000 1.019 126 N CA 0.618 53.615 53.050 -0.088 0.000 0.856 126 N CB -0.153 38.289 38.487 -0.076 0.000 0.993 126 N HN 0.127 nan 8.380 nan 0.000 0.426 127 L N 0.385 121.536 121.223 -0.119 0.000 2.056 127 L HA 0.031 4.373 4.340 0.004 0.000 0.207 127 L C 1.811 178.661 176.870 -0.034 0.000 1.078 127 L CA 1.474 56.234 54.840 -0.133 0.000 0.749 127 L CB -0.534 41.353 42.059 -0.286 0.000 0.901 127 L HN 0.272 nan 8.230 nan 0.000 0.433 128 L N -0.625 120.546 121.223 -0.088 0.000 2.093 128 L HA -0.120 4.222 4.340 0.004 0.000 0.208 128 L C 2.683 179.439 176.870 -0.191 0.000 1.085 128 L CA 1.001 55.736 54.840 -0.175 0.000 0.755 128 L CB -1.056 40.853 42.059 -0.251 0.000 0.904 128 L HN 0.379 nan 8.230 nan 0.000 0.435 129 A N -0.624 122.134 122.820 -0.104 0.000 1.933 129 A HA -0.273 4.050 4.320 0.004 0.000 0.218 129 A C 2.519 180.039 177.584 -0.107 0.000 1.175 129 A CA 1.771 53.765 52.037 -0.072 0.000 0.628 129 A CB -1.212 17.757 19.000 -0.052 0.000 0.814 129 A HN 0.574 nan 8.150 nan 0.000 0.444 130 C N -0.500 118.739 119.300 -0.101 0.000 2.413 130 C HA -0.022 4.441 4.460 0.004 0.000 0.276 130 C C 2.964 177.779 174.990 -0.292 0.000 1.236 130 C CA 1.365 60.316 59.018 -0.111 0.000 1.735 130 C CB -1.583 26.153 27.740 -0.007 0.000 2.031 130 C HN 0.612 nan 8.230 nan 0.000 0.474 131 G N -0.122 108.416 108.800 -0.436 0.000 2.440 131 G HA2 -0.166 3.797 3.960 0.004 0.000 0.218 131 G HA3 -0.166 3.797 3.960 0.004 0.000 0.218 131 G C 1.717 176.256 174.900 -0.602 0.000 1.154 131 G CA 1.397 45.860 45.100 -1.062 0.000 0.767 131 G HN 0.482 nan 8.290 nan 0.000 0.552 132 V N 1.455 121.165 119.914 -0.340 0.000 2.358 132 V HA -0.102 4.020 4.120 0.004 0.000 0.246 132 V C 3.321 179.316 176.094 -0.166 0.000 1.047 132 V CA 1.962 64.154 62.300 -0.180 0.000 1.035 132 V CB -0.837 30.962 31.823 -0.039 0.000 0.658 132 V HN 0.476 nan 8.190 nan 0.000 0.452 133 A N -0.254 122.468 122.820 -0.163 0.000 1.933 133 A HA -0.141 4.181 4.320 0.004 0.000 0.218 133 A C 2.136 179.629 177.584 -0.152 0.000 1.175 133 A CA 1.675 53.636 52.037 -0.125 0.000 0.628 133 A CB -0.529 18.410 19.000 -0.101 0.000 0.814 133 A HN 0.530 nan 8.150 nan 0.000 0.444 134 L N -1.385 119.693 121.223 -0.241 0.000 2.478 134 L HA 0.114 4.456 4.340 0.004 0.000 0.223 134 L C 1.762 178.495 176.870 -0.228 0.000 1.140 134 L CA 0.580 55.269 54.840 -0.252 0.000 0.842 134 L CB -0.350 41.472 42.059 -0.395 0.000 0.953 134 L HN 0.605 nan 8.230 nan 0.000 0.452 135 G N -0.555 108.110 108.800 -0.225 0.000 2.143 135 G HA2 -0.329 3.633 3.960 0.004 0.000 0.249 135 G HA3 -0.329 3.633 3.960 0.004 0.000 0.249 135 G C 0.950 175.735 174.900 -0.192 0.000 0.981 135 G CA 0.445 45.448 45.100 -0.163 0.000 0.665 135 G HN 0.434 nan 8.290 nan 0.000 0.528 136 A N -0.966 121.644 122.820 -0.350 0.000 1.970 136 A HA 0.636 4.958 4.320 0.004 0.000 0.216 136 A C 1.196 178.664 177.584 -0.195 0.000 1.170 136 A CA 1.140 52.977 52.037 -0.333 0.000 0.645 136 A CB 0.132 18.651 19.000 -0.802 0.000 0.816 136 A HN 0.711 nan 8.150 nan 0.000 0.447 137 L N -0.299 120.774 121.223 -0.250 0.000 2.333 137 L HA 0.421 4.764 4.340 0.004 0.000 0.269 137 L C -0.028 176.820 176.870 -0.036 0.000 1.010 137 L CA -1.005 53.758 54.840 -0.127 0.000 0.818 137 L CB 1.721 43.617 42.059 -0.272 0.000 1.306 137 L HN 0.188 nan 8.230 nan 0.000 0.430 138 R N 0.185 120.714 120.500 0.049 0.000 2.594 138 R HA 0.053 4.396 4.340 0.004 0.000 0.272 138 R C 1.253 177.652 176.300 0.165 0.000 1.074 138 R CA 0.175 56.320 56.100 0.075 0.000 1.105 138 R CB 0.842 31.176 30.300 0.057 0.000 1.008 138 R HN 0.816 nan 8.270 nan 0.000 0.472 139 S N 1.373 117.141 115.700 0.113 0.000 2.399 139 S HA -0.160 4.312 4.470 0.004 0.000 0.231 139 S C 1.008 175.724 174.600 0.193 0.000 1.022 139 S CA 1.170 59.456 58.200 0.144 0.000 0.983 139 S CB -0.203 63.041 63.200 0.073 0.000 0.803 139 S HN 0.776 nan 8.310 nan 0.000 0.480 140 N N 1.370 120.144 118.700 0.123 0.000 2.558 140 N HA 0.093 4.836 4.740 0.004 0.000 0.281 140 N C -0.137 175.423 175.510 0.083 0.000 1.219 140 N CA -0.881 52.212 53.050 0.072 0.000 0.942 140 N CB -1.200 37.285 38.487 -0.004 0.000 1.241 140 N HN 0.687 nan 8.380 nan 0.000 0.511 141 Y N -0.198 120.195 120.300 0.155 0.000 2.709 141 Y HA 0.208 4.761 4.550 0.005 0.000 0.348 141 Y C -0.099 175.916 175.900 0.192 0.000 1.267 141 Y CA -0.648 57.496 58.100 0.073 0.000 1.486 141 Y CB 0.373 38.837 38.460 0.008 0.000 1.356 141 Y HN 0.050 nan 8.280 nan 0.000 0.639 142 E N 1.917 122.255 120.200 0.230 0.000 2.187 142 E HA 0.511 4.863 4.350 0.004 0.000 0.268 142 E C -1.352 175.486 176.600 0.396 0.000 0.896 142 E CA -1.098 55.436 56.400 0.224 0.000 0.766 142 E CB 2.370 32.183 29.700 0.188 0.000 1.142 142 E HN 0.518 nan 8.360 nan 0.000 0.408 143 V N 4.283 124.404 119.914 0.345 0.000 2.439 143 V HA 0.271 4.394 4.120 0.004 0.000 0.282 143 V C -0.039 176.135 176.094 0.134 0.000 1.039 143 V CA -0.571 61.954 62.300 0.376 0.000 0.913 143 V CB 1.071 33.227 31.823 0.555 0.000 0.983 143 V HN 0.528 nan 8.190 nan 0.000 0.460 144 K N 2.903 123.376 120.400 0.122 0.000 2.267 144 K HA 0.630 4.953 4.320 0.004 0.000 0.246 144 K C 0.122 176.816 176.600 0.156 0.000 0.954 144 K CA -0.479 55.803 56.287 -0.009 0.000 0.824 144 K CB 2.240 34.602 32.500 -0.230 0.000 1.167 144 K HN 0.768 nan 8.250 nan 0.000 0.431 145 G N -0.453 108.513 108.800 0.277 0.000 2.448 145 G HA2 0.095 4.058 3.960 0.004 0.000 0.285 145 G HA3 0.095 4.058 3.960 0.004 0.000 0.285 145 G C 0.677 175.687 174.900 0.183 0.000 1.176 145 G CA -0.244 45.044 45.100 0.312 0.000 0.852 145 G HN 0.852 nan 8.290 nan 0.000 0.530 146 H N 1.095 120.195 119.070 0.050 0.000 2.353 146 H HA -0.195 4.363 4.556 0.004 0.000 0.298 146 H C 2.582 177.879 175.328 -0.052 0.000 1.103 146 H CA 1.715 57.776 56.048 0.022 0.000 1.293 146 H CB 0.306 30.116 29.762 0.080 0.000 1.372 146 H HN 0.601 nan 8.280 nan 0.000 0.501 147 R N 0.264 120.720 120.500 -0.073 0.000 2.285 147 R HA -0.069 4.273 4.340 0.004 0.000 0.213 147 R C 0.875 177.082 176.300 -0.154 0.000 1.068 147 R CA 1.454 57.423 56.100 -0.219 0.000 1.004 147 R CB 0.048 30.112 30.300 -0.394 0.000 0.873 147 R HN 0.356 nan 8.270 nan 0.000 0.467 148 D N 1.016 121.373 120.400 -0.072 0.000 2.317 148 D HA -0.059 4.583 4.640 0.004 0.000 0.211 148 D C 1.697 177.909 176.300 -0.147 0.000 0.966 148 D CA 1.358 55.323 54.000 -0.059 0.000 0.876 148 D CB 0.699 41.497 40.800 -0.003 0.000 0.927 148 D HN 0.372 nan 8.370 nan 0.000 0.519 149 V N -3.622 116.178 119.914 -0.190 0.000 3.485 149 V HA 0.314 4.437 4.120 0.004 0.000 0.280 149 V C 0.325 176.400 176.094 -0.032 0.000 1.495 149 V CA -0.220 61.918 62.300 -0.269 0.000 1.018 149 V CB 0.602 31.881 31.823 -0.905 0.000 0.818 149 V HN -0.156 nan 8.190 nan 0.000 0.436 150 Q N 1.054 120.850 119.800 -0.007 0.000 2.501 150 Q HA 0.498 4.841 4.340 0.004 0.000 0.288 150 Q C -3.076 172.874 176.000 -0.083 0.000 1.051 150 Q CA -1.970 53.840 55.803 0.011 0.000 0.788 150 Q CB 3.168 31.952 28.738 0.076 0.000 1.469 150 Q HN 0.139 nan 8.270 nan 0.000 0.416 151 P HA 0.149 nan 4.420 nan 0.000 0.291 151 P C -0.887 176.334 177.300 -0.132 0.000 1.340 151 P CA 0.079 63.127 63.100 -0.087 0.000 0.799 151 P CB 0.971 32.648 31.700 -0.039 0.000 0.917 152 T N 2.023 116.468 114.554 -0.183 0.000 2.827 152 T HA 0.220 4.573 4.350 0.004 0.000 0.328 152 T C 0.685 175.274 174.700 -0.185 0.000 1.598 152 T CA -0.587 61.394 62.100 -0.199 0.000 1.043 152 T CB 0.537 69.162 68.868 -0.405 0.000 1.447 152 T HN 0.067 nan 8.240 nan 0.000 0.491 153 L N 1.422 122.576 121.223 -0.115 0.000 2.240 153 L HA 0.202 4.544 4.340 0.004 0.000 0.211 153 L C 1.721 178.471 176.870 -0.200 0.000 1.106 153 L CA 0.338 55.104 54.840 -0.124 0.000 0.793 153 L CB -0.245 41.799 42.059 -0.026 0.000 0.927 153 L HN 0.666 nan 8.230 nan 0.000 0.446 154 S N 1.209 116.827 115.700 -0.137 0.000 2.561 154 S HA -0.007 4.465 4.470 0.004 0.000 0.294 154 S C -1.613 172.881 174.600 -0.176 0.000 1.294 154 S CA -0.832 57.262 58.200 -0.177 0.000 1.055 154 S CB 0.512 63.859 63.200 0.244 0.000 0.819 154 S HN 0.066 nan 8.310 nan 0.000 0.503 155 P HA 0.266 nan 4.420 nan 0.000 0.249 155 P C 0.252 177.153 177.300 -0.666 0.000 1.583 155 P CA 0.207 63.106 63.100 -0.334 0.000 0.988 155 P CB -0.675 30.980 31.700 -0.076 0.000 1.530 156 G N 1.189 109.614 108.800 -0.626 0.000 2.895 156 G HA2 -0.168 3.794 3.960 0.004 0.000 0.686 156 G HA3 -0.168 3.794 3.960 0.004 0.000 0.686 156 G C 0.125 174.971 174.900 -0.090 0.000 1.108 156 G CA -0.535 44.401 45.100 -0.274 0.000 0.761 156 G HN -0.017 nan 8.290 nan 0.000 0.611 157 D N 0.940 121.317 120.400 -0.038 0.000 2.133 157 D HA -0.148 4.494 4.640 0.004 0.000 0.192 157 D C 2.586 178.893 176.300 0.012 0.000 1.001 157 D CA 1.575 55.578 54.000 0.006 0.000 0.844 157 D CB 0.072 40.873 40.800 0.001 0.000 0.944 157 D HN 0.457 nan 8.370 nan 0.000 0.447 158 R N 0.045 120.545 120.500 0.000 0.000 2.066 158 R HA -0.061 4.281 4.340 0.004 0.000 0.232 158 R C 2.330 178.566 176.300 -0.106 0.000 1.131 158 R CA 0.366 56.449 56.100 -0.029 0.000 0.955 158 R CB -1.217 29.091 30.300 0.014 0.000 0.851 158 R HN 0.263 nan 8.270 nan 0.000 0.432 159 L N 0.081 121.222 121.223 -0.136 0.000 2.109 159 L HA -0.112 4.231 4.340 0.004 0.000 0.207 159 L C 2.187 178.867 176.870 -0.315 0.000 1.086 159 L CA 1.503 56.151 54.840 -0.321 0.000 0.760 159 L CB -0.833 40.940 42.059 -0.478 0.000 0.910 159 L HN 0.097 nan 8.230 nan 0.000 0.437 160 Y N 0.696 120.810 120.300 -0.310 0.000 2.207 160 Y HA -0.276 4.276 4.550 0.003 0.000 0.287 160 Y C 2.613 178.298 175.900 -0.359 0.000 1.156 160 Y CA 2.240 60.153 58.100 -0.311 0.000 1.182 160 Y CB -0.142 38.189 38.460 -0.214 0.000 0.979 160 Y HN 0.508 nan 8.280 nan 0.000 0.521 161 E N -0.246 119.774 120.200 -0.300 0.000 2.152 161 E HA -0.164 4.189 4.350 0.004 0.000 0.192 161 E C 2.058 178.414 176.600 -0.407 0.000 0.983 161 E CA 1.330 57.528 56.400 -0.337 0.000 0.818 161 E CB -0.250 29.354 29.700 -0.161 0.000 0.758 161 E HN 0.605 nan 8.360 nan 0.000 0.467 162 I N 1.486 121.820 120.570 -0.394 0.000 2.193 162 I HA -0.232 3.941 4.170 0.004 0.000 0.240 162 I C 2.586 178.257 176.117 -0.743 0.000 1.084 162 I CA 1.013 62.084 61.300 -0.382 0.000 1.365 162 I CB -0.348 37.492 38.000 -0.265 0.000 1.064 162 I HN 0.279 nan 8.210 nan 0.000 0.410 163 I N -1.018 118.902 120.570 -1.084 0.000 2.361 163 I HA -0.271 3.901 4.170 0.004 0.000 0.251 163 I C 2.168 177.534 176.117 -1.252 0.000 1.133 163 I CA 1.443 61.756 61.300 -1.645 0.000 1.413 163 I CB -0.724 36.501 38.000 -1.293 0.000 1.073 163 I HN 0.275 nan 8.210 nan 0.000 0.424 164 Q N 1.239 120.266 119.800 -1.289 0.000 2.368 164 Q HA -0.157 4.185 4.340 0.004 0.000 0.210 164 Q C 2.107 177.722 176.000 -0.641 0.000 0.982 164 Q CA 2.038 56.981 55.803 -1.434 0.000 0.884 164 Q CB -0.307 27.741 28.738 -1.151 0.000 0.933 164 Q HN 0.828 nan 8.270 nan 0.000 0.460 165 T N -3.363 110.944 114.554 -0.411 0.000 3.100 165 T HA -0.022 4.330 4.350 0.004 0.000 0.253 165 T C 0.199 175.000 174.700 0.168 0.000 1.118 165 T CA -0.442 61.605 62.100 -0.088 0.000 1.058 165 T CB 0.017 68.872 68.868 -0.022 0.000 0.953 165 T HN 0.074 nan 8.240 nan 0.000 0.515 166 W N 2.203 123.477 121.300 -0.045 0.000 2.190 166 W HA 0.550 5.212 4.660 0.004 0.000 0.330 166 W C 1.899 178.455 176.519 0.062 0.000 1.299 166 W CA -1.635 55.738 57.345 0.047 0.000 1.215 166 W CB 0.602 30.131 29.460 0.116 0.000 1.147 166 W HN 0.106 nan 8.180 nan 0.000 0.563 167 S N 1.450 117.291 115.700 0.236 0.000 2.372 167 S HA -0.292 4.180 4.470 0.004 0.000 0.227 167 S C 1.415 175.972 174.600 -0.072 0.000 1.044 167 S CA 2.024 60.237 58.200 0.022 0.000 1.050 167 S CB -0.302 62.855 63.200 -0.072 0.000 0.901 167 S HN 0.535 nan 8.310 nan 0.000 0.447 168 H N -1.546 117.567 119.070 0.072 0.000 2.547 168 H HA 0.253 4.812 4.556 0.004 0.000 0.266 168 H C -0.011 175.389 175.328 0.120 0.000 0.988 168 H CA 0.174 56.192 56.048 -0.050 0.000 1.147 168 H CB -0.112 29.429 29.762 -0.369 0.000 1.365 168 H HN 0.471 nan 8.280 nan 0.000 0.589 169 Y N 1.505 121.922 120.300 0.195 0.000 2.497 169 Y HA 0.208 4.761 4.550 0.004 0.000 0.334 169 Y C 0.131 176.076 175.900 0.075 0.000 1.199 169 Y CA -0.486 57.690 58.100 0.128 0.000 1.425 169 Y CB 0.330 38.807 38.460 0.029 0.000 1.291 169 Y HN -0.019 nan 8.280 nan 0.000 0.562 170 R N 4.805 124.968 120.500 -0.561 0.000 2.500 170 R HA 0.622 4.965 4.340 0.004 0.000 0.299 170 R C -0.548 175.414 176.300 -0.564 0.000 1.038 170 R CA -0.069 55.831 56.100 -0.333 0.000 0.903 170 R CB 0.615 30.867 30.300 -0.079 0.000 1.177 170 R HN 0.917 nan 8.270 nan 0.000 0.455 171 A N 0.000 122.627 122.820 -0.321 0.000 2.254 171 A HA 0.000 4.323 4.320 0.004 0.000 0.244 171 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 171 A CB 0.000 19.040 19.000 0.066 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486