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 3i1m_1_G DATA FIRST_RESID 1 DATA SEQUENCE PRRRVIGQRK ILPDPKFGSE LLAKFVNILM VDGKKSTAES IVYSALETLA DATA SEQUENCE QRSGKSELEA FEVALENVRP TVEVKSRRVG GSTYQVPVEV RPVRRNALAM DATA SEQUENCE RWIVEAARKR GDKSMALRLA NELSDAAENK GTAVKKREDV HRMAEANKAF DATA SEQUENCE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 R N 1.509 122.009 120.500 -0.000 0.000 2.119 2 R HA 0.037 4.377 4.340 0.000 0.000 0.222 2 R C 2.173 178.473 176.300 0.000 0.000 1.088 2 R CA 2.179 58.279 56.100 0.000 0.000 0.984 2 R CB 0.293 30.592 30.300 -0.000 0.000 0.884 2 R HN 0.399 nan 8.270 nan 0.000 0.447 3 R N -2.457 118.043 120.500 0.000 0.000 4.142 3 R HA 0.237 4.577 4.340 0.000 0.000 0.135 3 R C 0.404 176.704 176.300 0.000 0.000 0.823 3 R CA -0.562 55.538 56.100 0.000 0.000 0.963 3 R CB -0.272 30.028 30.300 0.000 0.000 1.474 3 R HN -0.198 nan 8.270 nan 0.000 0.460 4 R N 3.487 123.987 120.500 -0.000 0.000 3.206 4 R HA 0.129 4.469 4.340 0.000 0.000 0.209 4 R C 0.059 176.359 176.300 -0.000 0.000 1.632 4 R CA -0.020 56.080 56.100 -0.000 0.000 1.234 4 R CB -0.771 29.529 30.300 -0.001 0.000 1.270 4 R HN 0.356 nan 8.270 nan 0.000 0.665 5 V N 2.315 122.229 119.914 -0.000 0.000 3.549 5 V HA 0.087 4.207 4.120 0.000 0.000 0.300 5 V C 0.907 177.001 176.094 -0.001 0.000 1.154 5 V CA 0.449 62.749 62.300 -0.000 0.000 1.268 5 V CB 0.087 31.911 31.823 0.001 0.000 1.054 5 V HN 0.635 nan 8.190 nan 0.000 0.501 6 I N -0.705 119.864 120.570 -0.001 0.000 3.848 6 I HA 0.956 5.126 4.170 0.000 0.000 0.280 6 I C 0.640 176.756 176.117 -0.001 0.000 1.127 6 I CA -0.454 60.845 61.300 -0.001 0.000 1.295 6 I CB 0.789 38.788 38.000 -0.002 0.000 1.270 6 I HN 0.892 nan 8.210 nan 0.000 0.418 7 G N 0.112 108.911 108.800 -0.002 0.000 2.861 7 G HA2 0.495 4.455 3.960 0.000 0.000 0.160 7 G HA3 0.495 4.455 3.960 0.000 0.000 0.160 7 G C -1.198 173.700 174.900 -0.004 0.000 1.570 7 G CA 0.556 45.655 45.100 -0.002 0.000 0.925 7 G HN 0.916 nan 8.290 nan 0.000 0.754 8 Q N 0.437 120.235 119.800 -0.004 0.000 2.766 8 Q HA 0.183 4.523 4.340 0.000 0.000 0.240 8 Q C -1.105 174.892 176.000 -0.004 0.000 0.993 8 Q CA -0.814 54.986 55.803 -0.005 0.000 1.006 8 Q CB 1.108 29.842 28.738 -0.007 0.000 1.804 8 Q HN 0.827 nan 8.270 nan 0.000 0.464 9 R N 1.668 122.165 120.500 -0.004 0.000 2.679 9 R HA 0.414 4.754 4.340 0.000 0.000 0.268 9 R C -0.879 175.419 176.300 -0.003 0.000 1.044 9 R CA -0.039 56.059 56.100 -0.003 0.000 1.105 9 R CB 0.768 31.066 30.300 -0.003 0.000 0.989 9 R HN 0.589 nan 8.270 nan 0.000 0.447 10 K N 1.975 122.375 120.400 -0.001 0.000 2.211 10 K HA 0.536 4.856 4.320 0.000 0.000 0.237 10 K C -0.166 176.435 176.600 0.001 0.000 1.002 10 K CA -0.934 55.353 56.287 0.000 0.000 0.885 10 K CB 1.447 33.948 32.500 0.001 0.000 1.136 10 K HN 0.680 nan 8.250 nan 0.000 0.448 11 I N -1.894 118.678 120.570 0.003 0.000 2.934 11 I HA 0.393 4.563 4.170 0.000 0.000 0.306 11 I C -0.733 175.390 176.117 0.009 0.000 1.110 11 I CA -1.486 59.817 61.300 0.005 0.000 1.019 11 I CB 1.159 39.162 38.000 0.005 0.000 1.227 11 I HN 0.135 nan 8.210 nan 0.000 0.434 12 L N 3.215 124.446 121.223 0.013 0.000 2.483 12 L HA 0.290 4.630 4.340 0.000 0.000 0.276 12 L C -1.800 175.085 176.870 0.025 0.000 1.213 12 L CA -1.147 53.704 54.840 0.018 0.000 0.843 12 L CB -1.204 40.868 42.059 0.021 0.000 1.107 12 L HN 0.550 nan 8.230 nan 0.000 0.487 13 P HA -0.021 nan 4.420 nan 0.000 0.274 13 P C -0.433 176.905 177.300 0.063 0.000 1.264 13 P CA -0.503 62.619 63.100 0.038 0.000 0.795 13 P CB 0.477 32.200 31.700 0.038 0.000 1.064 14 D N 0.758 121.212 120.400 0.090 0.000 2.382 14 D HA 0.010 4.650 4.640 0.000 0.000 0.259 14 D C -1.201 175.209 176.300 0.183 0.000 1.224 14 D CA -1.878 52.220 54.000 0.164 0.000 0.894 14 D CB 0.170 41.103 40.800 0.222 0.000 1.127 14 D HN 0.123 nan 8.370 nan 0.000 0.487 15 P HA -0.141 nan 4.420 nan 0.000 0.229 15 P C 0.457 177.792 177.300 0.058 0.000 1.150 15 P CA 1.016 64.183 63.100 0.113 0.000 0.765 15 P CB 0.270 32.045 31.700 0.126 0.000 0.783 16 K N -3.005 117.463 120.400 0.113 0.000 2.609 16 K HA 0.247 4.567 4.320 0.000 0.000 0.195 16 K C 0.091 176.579 176.600 -0.187 0.000 1.144 16 K CA -0.158 56.055 56.287 -0.124 0.000 1.084 16 K CB 0.602 32.815 32.500 -0.479 0.000 0.877 16 K HN -0.147 nan 8.250 nan 0.000 0.540 17 F N -2.088 117.875 119.950 0.023 0.000 1.992 17 F HA 0.210 4.737 4.527 0.000 0.000 0.291 17 F C 1.212 177.013 175.800 0.002 0.000 0.983 17 F CA 0.389 58.399 58.000 0.017 0.000 1.181 17 F CB 1.516 40.541 39.000 0.041 0.000 1.419 17 F HN 0.066 nan 8.300 nan 0.000 0.616 18 G N 0.649 109.572 108.800 0.206 0.000 2.184 18 G HA2 -0.178 3.782 3.960 0.000 0.000 0.206 18 G HA3 -0.178 3.782 3.960 0.000 0.000 0.206 18 G C 0.120 175.064 174.900 0.074 0.000 0.995 18 G CA 0.132 45.294 45.100 0.103 0.000 0.651 18 G HN 0.469 nan 8.290 nan 0.000 0.511 19 S N 0.132 115.876 115.700 0.073 0.000 2.523 19 S HA 0.459 4.929 4.470 0.000 0.000 0.275 19 S C 1.425 176.009 174.600 -0.026 0.000 1.281 19 S CA 0.280 58.472 58.200 -0.012 0.000 1.050 19 S CB 1.145 64.278 63.200 -0.112 0.000 0.937 19 S HN 0.254 nan 8.310 nan 0.000 0.492 20 E N 3.574 123.758 120.200 -0.027 0.000 2.077 20 E HA -0.109 4.241 4.350 0.000 0.000 0.193 20 E C 1.737 178.313 176.600 -0.040 0.000 0.989 20 E CA 0.943 57.331 56.400 -0.021 0.000 0.800 20 E CB -0.102 29.591 29.700 -0.012 0.000 0.746 20 E HN 0.728 nan 8.360 nan 0.000 0.452 21 L N 0.629 121.804 121.223 -0.079 0.000 1.955 21 L HA -0.220 4.120 4.340 0.000 0.000 0.213 21 L C 2.756 179.542 176.870 -0.140 0.000 1.072 21 L CA 1.070 55.850 54.840 -0.099 0.000 0.755 21 L CB -0.459 41.508 42.059 -0.153 0.000 0.888 21 L HN 0.207 nan 8.230 nan 0.000 0.432 22 L N -0.596 120.435 121.223 -0.320 0.000 2.042 22 L HA -0.252 4.088 4.340 0.000 0.000 0.210 22 L C 2.738 179.576 176.870 -0.053 0.000 1.076 22 L CA 1.367 56.015 54.840 -0.320 0.000 0.749 22 L CB -0.345 41.425 42.059 -0.482 0.000 0.893 22 L HN 0.314 nan 8.230 nan 0.000 0.432 23 A N 0.139 122.934 122.820 -0.040 0.000 1.903 23 A HA -0.310 4.010 4.320 0.000 0.000 0.219 23 A C 2.222 179.815 177.584 0.016 0.000 1.191 23 A CA 2.333 54.373 52.037 0.005 0.000 0.638 23 A CB -0.510 18.497 19.000 0.012 0.000 0.823 23 A HN 0.472 nan 8.150 nan 0.000 0.451 24 K N -1.820 118.596 120.400 0.026 0.000 2.097 24 K HA -0.121 4.199 4.320 0.000 0.000 0.206 24 K C 1.792 178.442 176.600 0.082 0.000 1.049 24 K CA 1.518 57.830 56.287 0.041 0.000 0.933 24 K CB -0.346 32.181 32.500 0.046 0.000 0.717 24 K HN 0.490 nan 8.250 nan 0.000 0.442 25 F N 1.891 121.820 119.950 -0.034 0.000 2.171 25 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 25 F C 2.018 177.802 175.800 -0.028 0.000 1.090 25 F CA 1.154 59.159 58.000 0.009 0.000 1.293 25 F CB -0.273 38.779 39.000 0.087 0.000 1.013 25 F HN -0.152 nan 8.300 nan 0.000 0.486 26 V N -0.884 118.982 119.914 -0.081 0.000 2.358 26 V HA -0.240 3.880 4.120 0.000 0.000 0.246 26 V C 2.193 178.184 176.094 -0.172 0.000 1.047 26 V CA 2.129 64.318 62.300 -0.184 0.000 1.035 26 V CB -1.193 30.564 31.823 -0.110 0.000 0.658 26 V HN 0.310 nan 8.190 nan 0.000 0.452 27 N N 1.214 119.853 118.700 -0.102 0.000 2.069 27 N HA -0.124 4.616 4.740 0.000 0.000 0.191 27 N C 1.912 177.352 175.510 -0.117 0.000 1.031 27 N CA 2.153 55.152 53.050 -0.084 0.000 0.852 27 N CB -0.463 37.995 38.487 -0.048 0.000 1.018 27 N HN 0.457 nan 8.380 nan 0.000 0.423 28 I N 0.983 121.465 120.570 -0.148 0.000 2.315 28 I HA -0.208 3.962 4.170 0.000 0.000 0.251 28 I C 2.231 178.215 176.117 -0.222 0.000 1.125 28 I CA 0.890 62.087 61.300 -0.171 0.000 1.392 28 I CB -0.690 37.204 38.000 -0.177 0.000 1.065 28 I HN 0.152 nan 8.210 nan 0.000 0.424 29 L N -0.706 120.334 121.223 -0.305 0.000 2.408 29 L HA 0.139 4.479 4.340 0.000 0.000 0.215 29 L C 1.466 178.239 176.870 -0.161 0.000 1.081 29 L CA 0.159 54.836 54.840 -0.273 0.000 0.840 29 L CB 0.378 42.202 42.059 -0.392 0.000 1.002 29 L HN 0.067 nan 8.230 nan 0.000 0.468 30 M N 0.549 120.066 119.600 -0.137 0.000 2.243 30 M HA 0.121 4.601 4.480 0.000 0.000 0.309 30 M C -0.677 175.584 176.300 -0.065 0.000 1.050 30 M CA 0.626 55.875 55.300 -0.085 0.000 1.139 30 M CB 0.795 33.355 32.600 -0.066 0.000 1.457 30 M HN 0.042 nan 8.290 nan 0.000 0.440 31 V N 3.147 123.034 119.914 -0.046 0.000 3.178 31 V HA 0.295 4.415 4.120 0.000 0.000 0.302 31 V C -0.965 175.115 176.094 -0.024 0.000 1.262 31 V CA -0.333 61.946 62.300 -0.035 0.000 1.030 31 V CB 2.142 33.946 31.823 -0.033 0.000 1.074 31 V HN 1.014 nan 8.190 nan 0.000 0.438 32 D N 3.263 123.652 120.400 -0.019 0.000 2.931 32 D HA -0.180 4.460 4.640 0.000 0.000 0.228 32 D C 1.002 177.295 176.300 -0.012 0.000 1.180 32 D CA 2.215 56.207 54.000 -0.013 0.000 0.784 32 D CB -1.321 39.473 40.800 -0.010 0.000 1.093 32 D HN 1.939 nan 8.370 nan 0.000 0.421 33 G N 0.114 108.905 108.800 -0.015 0.000 2.323 33 G HA2 -0.379 3.581 3.960 0.000 0.000 0.292 33 G HA3 -0.379 3.581 3.960 0.000 0.000 0.292 33 G C 0.140 175.034 174.900 -0.009 0.000 1.040 33 G CA 0.555 45.648 45.100 -0.012 0.000 0.942 33 G HN 0.469 nan 8.290 nan 0.000 0.506 34 K N -0.160 120.234 120.400 -0.011 0.000 2.385 34 K HA 0.285 4.605 4.320 0.000 0.000 0.229 34 K C 1.451 178.049 176.600 -0.005 0.000 1.089 34 K CA -0.453 55.831 56.287 -0.006 0.000 1.060 34 K CB 0.812 33.309 32.500 -0.006 0.000 1.698 34 K HN 0.283 nan 8.250 nan 0.000 0.469 35 K N 0.536 120.936 120.400 0.001 0.000 2.025 35 K HA -0.119 4.201 4.320 0.000 0.000 0.207 35 K C 1.560 178.175 176.600 0.025 0.000 1.049 35 K CA 1.419 57.710 56.287 0.007 0.000 0.933 35 K CB 0.179 32.688 32.500 0.014 0.000 0.714 35 K HN 0.262 nan 8.250 nan 0.000 0.438 36 S N 0.082 115.800 115.700 0.029 0.000 2.389 36 S HA -0.255 4.215 4.470 0.000 0.000 0.229 36 S C 2.081 176.709 174.600 0.046 0.000 1.048 36 S CA 2.388 60.612 58.200 0.041 0.000 1.117 36 S CB -0.859 62.358 63.200 0.029 0.000 1.020 36 S HN 0.684 nan 8.310 nan 0.000 0.430 37 T N 0.577 115.148 114.554 0.029 0.000 2.995 37 T HA 0.210 4.560 4.350 0.000 0.000 0.269 37 T C 1.690 176.402 174.700 0.019 0.000 1.091 37 T CA 1.151 63.267 62.100 0.027 0.000 1.128 37 T CB -0.311 68.566 68.868 0.015 0.000 0.891 37 T HN 0.349 nan 8.240 nan 0.000 0.492 38 A N 2.858 125.681 122.820 0.004 0.000 1.832 38 A HA -0.075 4.245 4.320 0.000 0.000 0.214 38 A C 2.338 179.900 177.584 -0.037 0.000 1.200 38 A CA 1.658 53.677 52.037 -0.029 0.000 0.610 38 A CB -0.824 18.148 19.000 -0.046 0.000 0.842 38 A HN 0.811 nan 8.150 nan 0.000 0.444 39 E N 0.094 120.292 120.200 -0.004 0.000 2.130 39 E HA -0.197 4.153 4.350 0.000 0.000 0.196 39 E C 2.000 178.650 176.600 0.083 0.000 0.998 39 E CA 1.658 58.044 56.400 -0.023 0.000 0.806 39 E CB -0.618 29.228 29.700 0.243 0.000 0.738 39 E HN 0.432 nan 8.360 nan 0.000 0.459 40 S N 1.154 116.947 115.700 0.155 0.000 2.400 40 S HA -0.094 4.376 4.470 0.000 0.000 0.232 40 S C 1.960 176.634 174.600 0.124 0.000 1.025 40 S CA 1.313 59.619 58.200 0.177 0.000 0.993 40 S CB -0.246 63.020 63.200 0.110 0.000 0.808 40 S HN 0.321 nan 8.310 nan 0.000 0.478 41 I N 0.658 121.259 120.570 0.050 0.000 3.419 41 I HA 0.010 4.180 4.170 0.000 0.000 0.286 41 I C 1.601 177.731 176.117 0.021 0.000 1.268 41 I CA 0.280 61.599 61.300 0.033 0.000 1.414 41 I CB -0.154 37.849 38.000 0.005 0.000 1.074 41 I HN 0.136 nan 8.210 nan 0.000 0.457 42 V N 0.093 119.976 119.914 -0.051 0.000 2.374 42 V HA -0.192 3.928 4.120 0.000 0.000 0.241 42 V C 2.184 178.254 176.094 -0.041 0.000 1.034 42 V CA 1.507 63.758 62.300 -0.082 0.000 1.037 42 V CB -0.809 30.848 31.823 -0.278 0.000 0.682 42 V HN 0.214 nan 8.190 nan 0.000 0.463 43 Y N 0.543 120.930 120.300 0.145 0.000 2.163 43 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 43 Y C 3.025 179.004 175.900 0.132 0.000 1.136 43 Y CA 1.590 59.788 58.100 0.165 0.000 1.147 43 Y CB -1.045 37.524 38.460 0.182 0.000 0.987 43 Y HN 0.175 nan 8.280 nan 0.000 0.509 44 S N -0.289 115.564 115.700 0.256 0.000 2.399 44 S HA -0.192 4.278 4.470 0.000 0.000 0.231 44 S C 2.240 176.918 174.600 0.130 0.000 1.022 44 S CA 1.062 59.362 58.200 0.167 0.000 0.983 44 S CB -0.511 62.765 63.200 0.127 0.000 0.803 44 S HN 0.464 nan 8.310 nan 0.000 0.480 45 A N 0.563 123.456 122.820 0.122 0.000 1.930 45 A HA 0.178 4.498 4.320 0.000 0.000 0.215 45 A C 1.885 179.536 177.584 0.112 0.000 1.176 45 A CA 0.905 53.004 52.037 0.104 0.000 0.632 45 A CB -0.576 18.486 19.000 0.103 0.000 0.819 45 A HN 0.508 nan 8.150 nan 0.000 0.445 46 L N -0.580 120.726 121.223 0.138 0.000 2.610 46 L HA 0.078 4.418 4.340 0.000 0.000 0.232 46 L C 1.781 178.744 176.870 0.155 0.000 1.149 46 L CA 1.452 56.373 54.840 0.135 0.000 0.872 46 L CB -0.282 41.854 42.059 0.128 0.000 0.992 46 L HN 0.460 nan 8.230 nan 0.000 0.447 47 E N -1.264 119.030 120.200 0.156 0.000 2.065 47 E HA -0.092 4.258 4.350 0.000 0.000 0.191 47 E C 2.163 178.821 176.600 0.096 0.000 0.960 47 E CA 1.327 57.810 56.400 0.138 0.000 0.824 47 E CB -0.094 29.688 29.700 0.136 0.000 0.793 47 E HN 0.482 nan 8.360 nan 0.000 0.459 48 T N 0.380 114.985 114.554 0.084 0.000 2.822 48 T HA -0.170 4.180 4.350 0.000 0.000 0.270 48 T C 1.828 176.562 174.700 0.056 0.000 1.064 48 T CA 1.009 63.147 62.100 0.062 0.000 1.131 48 T CB -0.231 68.671 68.868 0.056 0.000 0.858 48 T HN 0.073 nan 8.240 nan 0.000 0.483 49 L N 1.369 122.630 121.223 0.063 0.000 2.044 49 L HA 0.182 4.522 4.340 0.000 0.000 0.205 49 L C 2.939 179.841 176.870 0.053 0.000 1.075 49 L CA 2.127 56.997 54.840 0.051 0.000 0.747 49 L CB -1.702 40.388 42.059 0.051 0.000 0.903 49 L HN 0.420 nan 8.230 nan 0.000 0.435 50 A N -0.496 122.367 122.820 0.071 0.000 1.865 50 A HA -0.300 4.020 4.320 0.000 0.000 0.217 50 A C 2.251 179.868 177.584 0.055 0.000 1.191 50 A CA 2.065 54.145 52.037 0.072 0.000 0.623 50 A CB -0.691 18.368 19.000 0.099 0.000 0.826 50 A HN 0.636 nan 8.150 nan 0.000 0.444 51 Q N -0.759 119.072 119.800 0.052 0.000 1.990 51 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 51 Q C 2.343 178.363 176.000 0.032 0.000 0.980 51 Q CA 1.556 57.383 55.803 0.040 0.000 0.832 51 Q CB -0.219 28.541 28.738 0.038 0.000 0.897 51 Q HN 0.630 nan 8.270 nan 0.000 0.427 52 R N 0.175 120.694 120.500 0.032 0.000 2.261 52 R HA -0.124 4.216 4.340 0.000 0.000 0.236 52 R C 2.096 178.409 176.300 0.021 0.000 1.141 52 R CA 1.612 57.727 56.100 0.025 0.000 1.001 52 R CB 0.021 30.335 30.300 0.025 0.000 0.866 52 R HN 0.386 nan 8.270 nan 0.000 0.468 53 S N -2.724 112.990 115.700 0.024 0.000 2.502 53 S HA 0.186 4.656 4.470 0.000 0.000 0.228 53 S C 1.663 176.275 174.600 0.021 0.000 1.061 53 S CA 0.346 58.558 58.200 0.020 0.000 0.935 53 S CB 0.506 63.719 63.200 0.021 0.000 0.809 53 S HN 0.441 nan 8.310 nan 0.000 0.510 54 G N 2.274 111.089 108.800 0.026 0.000 2.382 54 G HA2 -0.310 3.650 3.960 0.000 0.000 0.259 54 G HA3 -0.310 3.650 3.960 0.000 0.000 0.259 54 G C 0.314 175.230 174.900 0.027 0.000 1.009 54 G CA 0.679 45.795 45.100 0.026 0.000 0.625 54 G HN 0.501 nan 8.290 nan 0.000 0.541 55 K N 1.630 122.045 120.400 0.025 0.000 2.146 55 K HA 0.367 4.687 4.320 0.000 0.000 0.220 55 K C 1.067 177.687 176.600 0.034 0.000 1.227 55 K CA 0.831 57.133 56.287 0.025 0.000 1.185 55 K CB -0.183 32.328 32.500 0.019 0.000 1.333 55 K HN 0.830 nan 8.250 nan 0.000 0.242 56 S N 0.712 116.435 115.700 0.038 0.000 3.109 56 S HA -0.316 4.154 4.470 0.000 0.000 0.632 56 S C 1.084 175.724 174.600 0.067 0.000 2.927 56 S CA 1.764 59.994 58.200 0.050 0.000 3.233 56 S CB -0.282 62.946 63.200 0.046 0.000 0.325 56 S HN 0.796 nan 8.310 nan 0.000 1.720 57 E N -0.636 119.617 120.200 0.088 0.000 2.879 57 E HA 0.360 4.710 4.350 0.000 0.000 0.206 57 E C 1.919 178.578 176.600 0.099 0.000 0.969 57 E CA 0.754 57.226 56.400 0.120 0.000 1.496 57 E CB -0.777 29.040 29.700 0.194 0.000 1.454 57 E HN 0.516 nan 8.360 nan 0.000 0.750 58 L N 1.512 122.799 121.223 0.108 0.000 1.971 58 L HA -0.155 4.185 4.340 0.000 0.000 0.215 58 L C 2.065 178.952 176.870 0.029 0.000 1.072 58 L CA 2.351 57.225 54.840 0.057 0.000 0.758 58 L CB -0.952 41.152 42.059 0.076 0.000 0.889 58 L HN 0.311 nan 8.230 nan 0.000 0.433 59 E N 0.532 120.760 120.200 0.047 0.000 2.489 59 E HA 0.119 4.469 4.350 0.000 0.000 0.193 59 E C 1.895 178.526 176.600 0.051 0.000 1.057 59 E CA 0.544 56.974 56.400 0.050 0.000 0.866 59 E CB 0.078 29.800 29.700 0.036 0.000 0.916 59 E HN 0.404 nan 8.360 nan 0.000 0.500 60 A N 1.268 124.121 122.820 0.055 0.000 1.930 60 A HA -0.105 4.215 4.320 0.000 0.000 0.217 60 A C 1.828 179.430 177.584 0.029 0.000 1.175 60 A CA 0.879 52.939 52.037 0.038 0.000 0.627 60 A CB -0.643 18.384 19.000 0.045 0.000 0.815 60 A HN 0.413 nan 8.150 nan 0.000 0.443 61 F N 0.669 120.544 119.950 -0.125 0.000 2.039 61 F HA -0.122 4.405 4.527 0.000 0.000 0.294 61 F C 2.320 178.027 175.800 -0.155 0.000 1.130 61 F CA 2.117 60.001 58.000 -0.194 0.000 1.189 61 F CB -0.250 38.584 39.000 -0.277 0.000 0.983 61 F HN 0.241 nan 8.300 nan 0.000 0.471 62 E N 0.817 121.156 120.200 0.232 0.000 2.037 62 E HA -0.237 4.113 4.350 0.000 0.000 0.214 62 E C 2.336 178.928 176.600 -0.014 0.000 1.041 62 E CA 2.156 58.628 56.400 0.121 0.000 0.872 62 E CB -1.025 28.731 29.700 0.094 0.000 0.785 62 E HN 0.282 nan 8.360 nan 0.000 0.476 63 V N 1.583 121.491 119.914 -0.011 0.000 2.218 63 V HA -0.378 3.742 4.120 0.000 0.000 0.251 63 V C 2.626 178.681 176.094 -0.065 0.000 1.057 63 V CA 2.991 65.275 62.300 -0.028 0.000 1.022 63 V CB -1.284 30.529 31.823 -0.017 0.000 0.645 63 V HN 0.511 nan 8.190 nan 0.000 0.451 64 A N -0.729 122.032 122.820 -0.098 0.000 2.032 64 A HA -0.224 4.096 4.320 0.000 0.000 0.221 64 A C 2.135 179.617 177.584 -0.170 0.000 1.165 64 A CA 2.323 54.285 52.037 -0.126 0.000 0.645 64 A CB -0.568 18.344 19.000 -0.146 0.000 0.807 64 A HN 0.559 nan 8.150 nan 0.000 0.453 65 L N -0.688 120.384 121.223 -0.250 0.000 2.270 65 L HA 0.093 4.433 4.340 0.000 0.000 0.210 65 L C 1.916 178.722 176.870 -0.107 0.000 1.104 65 L CA 1.930 56.604 54.840 -0.277 0.000 0.804 65 L CB -0.236 41.529 42.059 -0.490 0.000 0.937 65 L HN 0.502 nan 8.230 nan 0.000 0.450 66 E N -0.920 119.242 120.200 -0.064 0.000 2.482 66 E HA -0.130 4.220 4.350 0.000 0.000 0.196 66 E C 1.270 177.867 176.600 -0.004 0.000 1.047 66 E CA 0.207 56.598 56.400 -0.016 0.000 0.869 66 E CB 0.105 29.800 29.700 -0.008 0.000 0.836 66 E HN 0.598 nan 8.360 nan 0.000 0.520 67 N N -0.266 118.424 118.700 -0.017 0.000 2.220 67 N HA -0.095 4.645 4.740 0.000 0.000 0.182 67 N C 1.865 177.395 175.510 0.034 0.000 1.023 67 N CA 1.108 54.156 53.050 -0.004 0.000 0.856 67 N CB 0.180 38.654 38.487 -0.022 0.000 0.997 67 N HN 0.057 nan 8.380 nan 0.000 0.429 68 V N 1.256 121.205 119.914 0.057 0.000 2.358 68 V HA -0.088 4.032 4.120 0.000 0.000 0.246 68 V C 1.036 177.281 176.094 0.252 0.000 1.047 68 V CA 0.392 62.790 62.300 0.162 0.000 1.035 68 V CB -0.617 31.328 31.823 0.204 0.000 0.658 68 V HN 0.198 nan 8.190 nan 0.000 0.452 69 R N 1.939 122.536 120.500 0.163 0.000 3.097 69 R HA -0.109 4.231 4.340 0.000 0.000 0.253 69 R C -2.185 174.263 176.300 0.247 0.000 0.766 69 R CA 0.038 56.234 56.100 0.160 0.000 1.062 69 R CB -0.369 29.982 30.300 0.085 0.000 0.935 69 R HN 0.398 nan 8.270 nan 0.000 0.388 70 P HA 0.236 nan 4.420 nan 0.000 0.283 70 P C -0.572 176.890 177.300 0.271 0.000 1.278 70 P CA -0.457 62.867 63.100 0.374 0.000 0.834 70 P CB 1.854 33.772 31.700 0.362 0.000 1.150 71 T N -1.143 113.607 114.554 0.327 0.000 3.058 71 T HA 0.192 4.542 4.350 0.000 0.000 0.247 71 T C 0.671 175.423 174.700 0.088 0.000 0.987 71 T CA 0.462 62.717 62.100 0.258 0.000 1.062 71 T CB 0.029 69.130 68.868 0.389 0.000 1.048 71 T HN 0.474 nan 8.240 nan 0.000 0.468 72 V N 0.553 120.417 119.914 -0.082 0.000 3.130 72 V HA 0.897 5.017 4.120 0.000 0.000 0.310 72 V C -1.186 174.805 176.094 -0.172 0.000 1.158 72 V CA -1.191 61.056 62.300 -0.089 0.000 1.029 72 V CB 2.457 34.266 31.823 -0.024 0.000 1.057 72 V HN 0.539 nan 8.190 nan 0.000 0.436 73 E N 1.419 121.574 120.200 -0.075 0.000 2.359 73 E HA 0.827 5.177 4.350 0.000 0.000 0.223 73 E C -1.295 175.284 176.600 -0.035 0.000 0.877 73 E CA -0.791 55.575 56.400 -0.057 0.000 0.887 73 E CB 2.166 31.866 29.700 -0.000 0.000 1.890 73 E HN 1.410 nan 8.360 nan 0.000 0.419 74 V N -1.744 118.156 119.914 -0.022 0.000 2.841 74 V HA 0.656 4.776 4.120 0.000 0.000 0.310 74 V C -0.934 175.152 176.094 -0.013 0.000 1.090 74 V CA -0.924 61.361 62.300 -0.026 0.000 0.930 74 V CB 1.583 33.377 31.823 -0.047 0.000 1.014 74 V HN 0.734 nan 8.190 nan 0.000 0.425 75 K N 2.779 123.173 120.400 -0.011 0.000 2.521 75 K HA 0.521 4.841 4.320 0.000 0.000 0.248 75 K C -0.087 176.509 176.600 -0.006 0.000 0.978 75 K CA -0.223 56.063 56.287 -0.002 0.000 0.947 75 K CB 1.339 33.844 32.500 0.009 0.000 1.165 75 K HN 0.901 nan 8.250 nan 0.000 0.445 76 S N 2.856 118.549 115.700 -0.012 0.000 2.558 76 S HA 0.035 4.505 4.470 0.000 0.000 0.291 76 S C 0.980 175.584 174.600 0.008 0.000 1.306 76 S CA -0.217 57.976 58.200 -0.013 0.000 1.056 76 S CB 0.825 64.018 63.200 -0.011 0.000 0.836 76 S HN 0.594 nan 8.310 nan 0.000 0.504 77 R N 1.103 121.616 120.500 0.023 0.000 2.164 77 R HA 0.204 4.544 4.340 0.000 0.000 0.198 77 R C -0.116 176.205 176.300 0.036 0.000 1.028 77 R CA 0.020 56.147 56.100 0.045 0.000 1.083 77 R CB -0.091 30.265 30.300 0.093 0.000 1.026 77 R HN 0.516 nan 8.270 nan 0.000 0.514 78 R N 1.568 122.095 120.500 0.045 0.000 2.884 78 R HA -0.132 4.208 4.340 0.000 0.000 0.251 78 R C 0.782 177.084 176.300 0.002 0.000 0.870 78 R CA 0.250 56.367 56.100 0.029 0.000 0.647 78 R CB -1.927 28.383 30.300 0.017 0.000 1.415 78 R HN 0.084 nan 8.270 nan 0.000 0.513 79 V N -0.003 119.895 119.914 -0.027 0.000 2.365 79 V HA 0.134 4.254 4.120 0.000 0.000 0.232 79 V C 1.506 177.550 176.094 -0.084 0.000 1.065 79 V CA 1.626 63.879 62.300 -0.079 0.000 1.054 79 V CB 0.007 31.728 31.823 -0.169 0.000 0.685 79 V HN 0.627 nan 8.190 nan 0.000 0.480 80 G N -1.047 107.675 108.800 -0.131 0.000 2.744 80 G HA2 0.488 4.448 3.960 0.000 0.000 0.309 80 G HA3 0.488 4.448 3.960 0.000 0.000 0.309 80 G C 0.815 175.685 174.900 -0.050 0.000 1.328 80 G CA 0.244 45.292 45.100 -0.087 0.000 1.034 80 G HN 1.040 nan 8.290 nan 0.000 0.518 81 G N 1.121 109.912 108.800 -0.014 0.000 2.225 81 G HA2 -0.226 3.734 3.960 0.000 0.000 0.272 81 G HA3 -0.226 3.734 3.960 0.000 0.000 0.272 81 G C 0.486 175.414 174.900 0.046 0.000 0.996 81 G CA 0.894 46.002 45.100 0.013 0.000 0.710 81 G HN 1.229 nan 8.290 nan 0.000 0.522 82 S N -1.855 113.881 115.700 0.060 0.000 2.548 82 S HA 0.563 5.033 4.470 0.000 0.000 0.276 82 S C 0.757 175.456 174.600 0.166 0.000 1.129 82 S CA 0.152 58.449 58.200 0.161 0.000 0.931 82 S CB 1.969 65.384 63.200 0.358 0.000 1.068 82 S HN 0.175 nan 8.310 nan 0.000 0.480 83 T N 1.315 115.952 114.554 0.138 0.000 2.951 83 T HA -0.005 4.345 4.350 0.000 0.000 0.268 83 T C 0.149 174.928 174.700 0.133 0.000 1.073 83 T CA 0.755 62.908 62.100 0.089 0.000 1.134 83 T CB -0.564 68.318 68.868 0.023 0.000 0.884 83 T HN 0.683 nan 8.240 nan 0.000 0.479 84 Y N 1.740 122.003 120.300 -0.061 0.000 3.086 84 Y HA -0.256 4.294 4.550 -0.000 0.000 0.214 84 Y C 0.787 176.539 175.900 -0.247 0.000 1.174 84 Y CA 0.042 58.094 58.100 -0.080 0.000 1.167 84 Y CB -1.521 37.007 38.460 0.113 0.000 1.285 84 Y HN 0.434 nan 8.280 nan 0.000 0.562 85 Q N -0.260 119.389 119.800 -0.252 0.000 2.286 85 Q HA 0.447 4.787 4.340 0.000 0.000 0.267 85 Q C -0.614 175.226 176.000 -0.267 0.000 1.028 85 Q CA -0.448 55.243 55.803 -0.186 0.000 0.901 85 Q CB 1.268 29.925 28.738 -0.134 0.000 1.183 85 Q HN 0.206 nan 8.270 nan 0.000 0.392 86 V N 6.749 126.607 119.914 -0.093 0.000 2.509 86 V HA 0.384 4.504 4.120 0.000 0.000 0.284 86 V C -1.865 174.223 176.094 -0.011 0.000 1.047 86 V CA -1.832 60.459 62.300 -0.014 0.000 0.952 86 V CB 1.400 33.282 31.823 0.098 0.000 0.988 86 V HN 0.873 nan 8.190 nan 0.000 0.469 87 P HA 0.305 nan 4.420 nan 0.000 0.286 87 P C -0.779 176.537 177.300 0.026 0.000 1.269 87 P CA 0.112 63.216 63.100 0.006 0.000 0.787 87 P CB 2.069 33.779 31.700 0.017 0.000 0.920 88 V N 3.030 122.952 119.914 0.015 0.000 3.126 88 V HA 0.447 4.567 4.120 0.000 0.000 0.314 88 V C -0.914 175.190 176.094 0.016 0.000 1.138 88 V CA -0.940 61.373 62.300 0.021 0.000 1.034 88 V CB 2.315 34.150 31.823 0.020 0.000 1.075 88 V HN 0.352 nan 8.190 nan 0.000 0.442 89 E N 1.784 121.997 120.200 0.021 0.000 2.174 89 E HA 0.443 4.793 4.350 0.000 0.000 0.282 89 E C -0.534 176.078 176.600 0.019 0.000 0.992 89 E CA -0.171 56.243 56.400 0.023 0.000 0.803 89 E CB 1.604 31.322 29.700 0.029 0.000 1.090 89 E HN 0.553 nan 8.360 nan 0.000 0.396 90 V N 3.861 123.786 119.914 0.019 0.000 2.811 90 V HA 0.168 4.288 4.120 0.000 0.000 0.302 90 V C 0.065 176.169 176.094 0.018 0.000 1.063 90 V CA -0.249 62.061 62.300 0.016 0.000 1.088 90 V CB 0.622 32.457 31.823 0.021 0.000 0.982 90 V HN 0.596 nan 8.190 nan 0.000 0.485 91 R N 5.530 126.035 120.500 0.009 0.000 2.459 91 R HA 0.339 4.679 4.340 0.000 0.000 0.281 91 R C -2.366 173.939 176.300 0.008 0.000 1.050 91 R CA -1.761 54.344 56.100 0.009 0.000 1.055 91 R CB 0.680 30.983 30.300 0.004 0.000 1.045 91 R HN 0.537 nan 8.270 nan 0.000 0.495 92 P HA -0.000 nan 4.420 nan 0.000 0.235 92 P C 0.076 177.381 177.300 0.007 0.000 1.765 92 P CA 0.393 63.501 63.100 0.013 0.000 1.034 92 P CB 0.121 31.830 31.700 0.016 0.000 1.984 93 V N -1.291 118.623 119.914 0.000 0.000 3.160 93 V HA 0.023 4.143 4.120 0.000 0.000 0.235 93 V C 2.007 178.090 176.094 -0.017 0.000 1.736 93 V CA 0.078 62.375 62.300 -0.005 0.000 0.970 93 V CB -0.736 31.085 31.823 -0.004 0.000 0.981 93 V HN 0.201 nan 8.190 nan 0.000 0.415 94 R N 1.264 121.749 120.500 -0.025 0.000 2.052 94 R HA 0.133 4.473 4.340 0.000 0.000 0.226 94 R C 2.263 178.519 176.300 -0.072 0.000 1.145 94 R CA 1.472 57.542 56.100 -0.050 0.000 0.952 94 R CB -0.271 30.003 30.300 -0.045 0.000 0.847 94 R HN 0.472 nan 8.270 nan 0.000 0.431 95 R N 1.058 121.531 120.500 -0.046 0.000 2.402 95 R HA -0.358 3.982 4.340 0.000 0.000 0.201 95 R C 1.994 178.249 176.300 -0.075 0.000 1.053 95 R CA 3.026 59.104 56.100 -0.037 0.000 0.698 95 R CB -0.973 29.334 30.300 0.010 0.000 0.892 95 R HN 0.620 nan 8.270 nan 0.000 0.355 96 N N 0.434 119.115 118.700 -0.031 0.000 2.157 96 N HA -0.345 4.395 4.740 0.000 0.000 0.198 96 N C 1.602 177.074 175.510 -0.064 0.000 0.987 96 N CA 2.566 55.604 53.050 -0.019 0.000 0.899 96 N CB -1.224 37.275 38.487 0.021 0.000 1.077 96 N HN 0.536 nan 8.380 nan 0.000 0.586 97 A N 1.651 124.424 122.820 -0.078 0.000 1.869 97 A HA -0.122 4.198 4.320 0.000 0.000 0.218 97 A C 2.747 180.178 177.584 -0.254 0.000 1.203 97 A CA 1.932 53.905 52.037 -0.107 0.000 0.638 97 A CB -1.083 17.859 19.000 -0.097 0.000 0.831 97 A HN 0.352 nan 8.150 nan 0.000 0.450 98 L N -0.999 119.971 121.223 -0.421 0.000 1.956 98 L HA -0.303 4.037 4.340 0.000 0.000 0.216 98 L C 3.167 179.398 176.870 -1.065 0.000 1.073 98 L CA 1.538 55.817 54.840 -0.935 0.000 0.762 98 L CB -0.762 40.620 42.059 -1.129 0.000 0.889 98 L HN 0.489 nan 8.230 nan 0.000 0.433 99 A N -0.397 122.057 122.820 -0.610 0.000 1.940 99 A HA -0.304 4.016 4.320 0.000 0.000 0.221 99 A C 2.261 179.824 177.584 -0.035 0.000 1.190 99 A CA 2.457 54.434 52.037 -0.100 0.000 0.647 99 A CB -0.582 18.429 19.000 0.017 0.000 0.821 99 A HN 0.452 nan 8.150 nan 0.000 0.457 100 M N -1.884 117.681 119.600 -0.059 0.000 2.099 100 M HA -0.114 4.366 4.480 0.000 0.000 0.262 100 M C 2.458 178.817 176.300 0.098 0.000 1.067 100 M CA 1.917 57.293 55.300 0.127 0.000 1.124 100 M CB -0.495 32.260 32.600 0.258 0.000 1.353 100 M HN 0.544 nan 8.290 nan 0.000 0.410 101 R N 0.149 120.591 120.500 -0.097 0.000 2.091 101 R HA -0.186 4.154 4.340 0.000 0.000 0.238 101 R C 2.065 178.374 176.300 0.015 0.000 1.136 101 R CA 1.835 57.867 56.100 -0.113 0.000 0.959 101 R CB -0.126 30.030 30.300 -0.240 0.000 0.856 101 R HN 0.396 nan 8.270 nan 0.000 0.437 102 W N 0.760 122.077 121.300 0.030 0.000 2.358 102 W HA -0.107 4.553 4.660 -0.000 0.000 0.303 102 W C 2.075 178.608 176.519 0.023 0.000 1.208 102 W CA 0.463 57.818 57.345 0.017 0.000 1.274 102 W CB -0.921 28.545 29.460 0.010 0.000 1.138 102 W HN 0.150 nan 8.180 nan 0.000 0.515 103 I N -0.172 120.555 120.570 0.261 0.000 2.127 103 I HA -0.327 3.843 4.170 0.000 0.000 0.241 103 I C 2.269 178.486 176.117 0.168 0.000 1.075 103 I CA 1.461 62.868 61.300 0.179 0.000 1.334 103 I CB -0.957 37.127 38.000 0.139 0.000 1.040 103 I HN -0.278 nan 8.210 nan 0.000 0.405 104 V N 0.498 120.509 119.914 0.161 0.000 2.427 104 V HA -0.231 3.889 4.120 0.000 0.000 0.248 104 V C 2.382 178.496 176.094 0.033 0.000 1.051 104 V CA 1.885 64.212 62.300 0.045 0.000 1.048 104 V CB -0.585 31.167 31.823 -0.120 0.000 0.666 104 V HN 0.506 nan 8.190 nan 0.000 0.456 105 E N 0.048 120.289 120.200 0.069 0.000 2.478 105 E HA 0.021 4.371 4.350 0.000 0.000 0.194 105 E C 1.845 178.490 176.600 0.075 0.000 1.045 105 E CA 0.903 57.343 56.400 0.066 0.000 0.868 105 E CB 0.378 30.131 29.700 0.089 0.000 0.885 105 E HN 0.534 nan 8.360 nan 0.000 0.505 106 A N 0.632 123.505 122.820 0.087 0.000 2.014 106 A HA 0.344 4.664 4.320 0.000 0.000 0.210 106 A C 2.255 179.864 177.584 0.043 0.000 1.188 106 A CA 0.810 52.884 52.037 0.062 0.000 0.731 106 A CB -0.148 18.892 19.000 0.066 0.000 0.858 106 A HN 0.272 nan 8.150 nan 0.000 0.464 107 A N -0.035 122.814 122.820 0.048 0.000 2.014 107 A HA -0.046 4.274 4.320 0.000 0.000 0.218 107 A C 2.085 179.684 177.584 0.025 0.000 1.163 107 A CA 1.728 53.788 52.037 0.038 0.000 0.652 107 A CB -0.369 18.661 19.000 0.050 0.000 0.808 107 A HN 0.374 nan 8.150 nan 0.000 0.449 108 R N 0.403 120.915 120.500 0.021 0.000 2.120 108 R HA -0.027 4.313 4.340 0.000 0.000 0.234 108 R C 1.173 177.480 176.300 0.012 0.000 1.123 108 R CA 1.456 57.562 56.100 0.010 0.000 0.975 108 R CB -0.125 30.178 30.300 0.005 0.000 0.866 108 R HN 0.260 nan 8.270 nan 0.000 0.446 109 K N 0.570 120.980 120.400 0.017 0.000 2.417 109 K HA 0.064 4.384 4.320 0.000 0.000 0.196 109 K C 0.286 176.892 176.600 0.010 0.000 1.023 109 K CA -0.073 56.221 56.287 0.013 0.000 1.122 109 K CB 0.223 32.732 32.500 0.014 0.000 0.850 109 K HN 0.164 nan 8.250 nan 0.000 0.521 110 R N 0.095 120.603 120.500 0.013 0.000 2.560 110 R HA 0.240 4.580 4.340 0.000 0.000 0.270 110 R C 0.006 176.311 176.300 0.009 0.000 1.074 110 R CA 0.019 56.126 56.100 0.011 0.000 1.140 110 R CB 0.755 31.064 30.300 0.014 0.000 1.073 110 R HN 0.026 nan 8.270 nan 0.000 0.527 111 G N 2.578 111.383 108.800 0.008 0.000 4.662 111 G HA2 0.167 4.127 3.960 0.000 0.000 0.328 111 G HA3 0.167 4.127 3.960 0.000 0.000 0.328 111 G C -0.900 174.005 174.900 0.008 0.000 1.451 111 G CA -0.495 44.609 45.100 0.007 0.000 1.154 111 G HN 0.639 nan 8.290 nan 0.000 0.547 112 D N 0.377 120.783 120.400 0.010 0.000 3.009 112 D HA 0.357 4.997 4.640 0.000 0.000 0.243 112 D C 1.223 177.530 176.300 0.011 0.000 1.204 112 D CA -0.078 53.929 54.000 0.011 0.000 1.171 112 D CB 0.689 41.498 40.800 0.014 0.000 0.954 112 D HN 0.011 nan 8.370 nan 0.000 0.241 113 K N -0.092 120.316 120.400 0.013 0.000 2.830 113 K HA 0.211 4.531 4.320 0.000 0.000 0.250 113 K C 0.581 177.189 176.600 0.014 0.000 1.395 113 K CA -0.177 56.117 56.287 0.013 0.000 0.886 113 K CB -0.908 31.600 32.500 0.013 0.000 1.889 113 K HN 0.163 nan 8.250 nan 0.000 0.368 114 S N 1.075 116.785 115.700 0.017 0.000 2.592 114 S HA 0.083 4.553 4.470 0.000 0.000 0.271 114 S C 1.207 175.819 174.600 0.020 0.000 1.326 114 S CA -0.286 57.925 58.200 0.019 0.000 1.024 114 S CB 0.543 63.757 63.200 0.024 0.000 0.921 114 S HN 0.292 nan 8.310 nan 0.000 0.527 115 M N 5.122 124.732 119.600 0.016 0.000 2.213 115 M HA 0.031 4.511 4.480 0.000 0.000 0.263 115 M C 1.814 178.130 176.300 0.026 0.000 1.062 115 M CA 2.121 57.430 55.300 0.015 0.000 1.105 115 M CB -1.400 31.202 32.600 0.003 0.000 1.385 115 M HN 0.816 nan 8.290 nan 0.000 0.417 116 A N 0.425 123.265 122.820 0.032 0.000 1.845 116 A HA -0.145 4.175 4.320 0.000 0.000 0.215 116 A C 2.122 179.735 177.584 0.049 0.000 1.195 116 A CA 2.097 54.163 52.037 0.047 0.000 0.616 116 A CB -1.189 17.843 19.000 0.052 0.000 0.832 116 A HN 0.603 nan 8.150 nan 0.000 0.443 117 L N -1.188 120.059 121.223 0.040 0.000 1.970 117 L HA -0.248 4.092 4.340 0.000 0.000 0.212 117 L C 2.769 179.659 176.870 0.034 0.000 1.071 117 L CA 2.026 56.887 54.840 0.035 0.000 0.751 117 L CB -0.857 41.219 42.059 0.028 0.000 0.889 117 L HN 0.300 nan 8.230 nan 0.000 0.432 118 R N 0.108 120.625 120.500 0.030 0.000 2.139 118 R HA -0.162 4.178 4.340 0.000 0.000 0.243 118 R C 2.324 178.646 176.300 0.037 0.000 1.145 118 R CA 1.296 57.413 56.100 0.028 0.000 0.976 118 R CB -0.482 29.832 30.300 0.022 0.000 0.866 118 R HN 0.345 nan 8.270 nan 0.000 0.449 119 L N 0.078 121.331 121.223 0.049 0.000 1.973 119 L HA -0.137 4.203 4.340 0.000 0.000 0.208 119 L C 2.413 179.322 176.870 0.065 0.000 1.073 119 L CA 1.490 56.374 54.840 0.074 0.000 0.746 119 L CB -0.514 41.606 42.059 0.103 0.000 0.891 119 L HN 0.271 nan 8.230 nan 0.000 0.433 120 A N -0.373 122.483 122.820 0.059 0.000 1.986 120 A HA -0.276 4.044 4.320 0.000 0.000 0.220 120 A C 1.872 179.472 177.584 0.027 0.000 1.171 120 A CA 2.204 54.267 52.037 0.044 0.000 0.640 120 A CB -0.910 18.119 19.000 0.048 0.000 0.811 120 A HN 0.679 nan 8.150 nan 0.000 0.451 121 N N -1.267 117.449 118.700 0.026 0.000 2.463 121 N HA -0.055 4.685 4.740 0.000 0.000 0.181 121 N C 1.317 176.835 175.510 0.013 0.000 1.078 121 N CA 0.435 53.496 53.050 0.017 0.000 0.902 121 N CB 0.096 38.594 38.487 0.017 0.000 0.970 121 N HN 0.498 nan 8.380 nan 0.000 0.451 122 E N 0.966 121.177 120.200 0.019 0.000 2.065 122 E HA 0.006 4.356 4.350 0.000 0.000 0.191 122 E C 2.053 178.651 176.600 -0.003 0.000 0.960 122 E CA -0.123 56.286 56.400 0.015 0.000 0.824 122 E CB -0.277 29.444 29.700 0.034 0.000 0.793 122 E HN 0.104 nan 8.360 nan 0.000 0.459 123 L N 1.399 122.618 121.223 -0.006 0.000 2.011 123 L HA -0.267 4.073 4.340 0.000 0.000 0.225 123 L C 2.393 179.230 176.870 -0.056 0.000 1.084 123 L CA 2.008 56.814 54.840 -0.058 0.000 0.791 123 L CB -1.287 40.746 42.059 -0.043 0.000 0.898 123 L HN 0.126 nan 8.230 nan 0.000 0.440 124 S N -1.513 114.172 115.700 -0.025 0.000 2.453 124 S HA -0.139 4.331 4.470 0.000 0.000 0.231 124 S C 1.588 176.177 174.600 -0.018 0.000 1.005 124 S CA 0.912 59.100 58.200 -0.019 0.000 0.949 124 S CB -0.156 63.042 63.200 -0.003 0.000 0.774 124 S HN 0.480 nan 8.310 nan 0.000 0.510 125 D N 1.111 121.502 120.400 -0.015 0.000 2.183 125 D HA 0.117 4.757 4.640 0.000 0.000 0.203 125 D C 1.912 178.200 176.300 -0.020 0.000 0.969 125 D CA 1.017 55.010 54.000 -0.013 0.000 0.842 125 D CB -0.195 40.601 40.800 -0.007 0.000 0.957 125 D HN 0.436 nan 8.370 nan 0.000 0.484 126 A N 0.515 123.318 122.820 -0.029 0.000 2.014 126 A HA 0.131 4.451 4.320 0.000 0.000 0.218 126 A C 2.329 179.890 177.584 -0.038 0.000 1.163 126 A CA 1.556 53.572 52.037 -0.034 0.000 0.652 126 A CB -0.593 18.378 19.000 -0.047 0.000 0.808 126 A HN 0.238 nan 8.150 nan 0.000 0.449 127 A N 1.114 123.909 122.820 -0.041 0.000 1.903 127 A HA -0.217 4.103 4.320 0.000 0.000 0.219 127 A C 1.558 179.127 177.584 -0.025 0.000 1.191 127 A CA 1.695 53.711 52.037 -0.035 0.000 0.638 127 A CB -0.571 18.412 19.000 -0.028 0.000 0.823 127 A HN 0.755 nan 8.150 nan 0.000 0.451 128 E N 1.213 121.400 120.200 -0.021 0.000 2.511 128 E HA 0.120 4.470 4.350 0.000 0.000 0.214 128 E C -0.667 175.921 176.600 -0.020 0.000 1.062 128 E CA -0.421 55.968 56.400 -0.018 0.000 1.213 128 E CB -0.687 29.004 29.700 -0.014 0.000 1.214 128 E HN 0.630 nan 8.360 nan 0.000 0.441 129 N N 3.101 121.787 118.700 -0.023 0.000 2.931 129 N HA -0.290 4.450 4.740 0.000 0.000 0.311 129 N C -0.162 175.334 175.510 -0.024 0.000 1.118 129 N CA 1.413 54.449 53.050 -0.024 0.000 0.785 129 N CB -0.384 38.087 38.487 -0.026 0.000 1.002 129 N HN 0.745 nan 8.380 nan 0.000 0.603 130 K N -0.667 119.719 120.400 -0.023 0.000 2.769 130 K HA 0.225 4.545 4.320 0.000 0.000 0.155 130 K C 0.366 176.953 176.600 -0.022 0.000 1.162 130 K CA -0.249 56.025 56.287 -0.023 0.000 1.149 130 K CB -0.128 32.361 32.500 -0.019 0.000 0.871 130 K HN 0.351 nan 8.250 nan 0.000 0.440 131 G N 0.520 109.307 108.800 -0.021 0.000 2.702 131 G HA2 0.293 4.253 3.960 0.000 0.000 0.254 131 G HA3 0.293 4.253 3.960 0.000 0.000 0.254 131 G C 0.628 175.512 174.900 -0.027 0.000 1.380 131 G CA -0.060 45.029 45.100 -0.018 0.000 1.042 131 G HN 0.020 nan 8.290 nan 0.000 0.557 132 T N 0.713 115.255 114.554 -0.021 0.000 2.668 132 T HA -0.002 4.348 4.350 0.000 0.000 0.262 132 T C 2.753 177.418 174.700 -0.057 0.000 1.045 132 T CA 1.782 63.861 62.100 -0.035 0.000 1.152 132 T CB -0.656 68.203 68.868 -0.017 0.000 0.864 132 T HN 0.607 nan 8.240 nan 0.000 0.419 133 A N 2.350 125.160 122.820 -0.016 0.000 1.859 133 A HA -0.128 4.192 4.320 0.000 0.000 0.217 133 A C 2.737 180.285 177.584 -0.060 0.000 1.198 133 A CA 2.522 54.562 52.037 0.004 0.000 0.629 133 A CB -1.474 17.590 19.000 0.107 0.000 0.830 133 A HN 0.607 nan 8.150 nan 0.000 0.446 134 V N -1.505 118.392 119.914 -0.029 0.000 2.546 134 V HA -0.249 3.871 4.120 0.000 0.000 0.254 134 V C 2.168 178.211 176.094 -0.085 0.000 1.076 134 V CA 2.912 65.189 62.300 -0.038 0.000 1.087 134 V CB -0.902 30.905 31.823 -0.026 0.000 0.674 134 V HN 0.499 nan 8.190 nan 0.000 0.470 135 K N 1.025 121.363 120.400 -0.104 0.000 2.217 135 K HA -0.083 4.237 4.320 0.000 0.000 0.202 135 K C 2.055 178.536 176.600 -0.198 0.000 1.051 135 K CA 1.444 57.659 56.287 -0.119 0.000 0.952 135 K CB -0.367 32.076 32.500 -0.096 0.000 0.736 135 K HN 0.460 nan 8.250 nan 0.000 0.453 136 K N 0.745 120.948 120.400 -0.328 0.000 2.209 136 K HA -0.056 4.264 4.320 0.000 0.000 0.204 136 K C 1.972 178.248 176.600 -0.539 0.000 1.048 136 K CA 1.227 57.155 56.287 -0.598 0.000 0.940 136 K CB -0.115 31.670 32.500 -1.192 0.000 0.729 136 K HN 0.141 nan 8.250 nan 0.000 0.451 137 R N 0.381 120.693 120.500 -0.312 0.000 2.115 137 R HA -0.044 4.296 4.340 0.000 0.000 0.226 137 R C 0.043 176.370 176.300 0.045 0.000 1.100 137 R CA 1.078 57.154 56.100 -0.040 0.000 0.980 137 R CB 0.131 30.458 30.300 0.044 0.000 0.875 137 R HN 0.067 nan 8.270 nan 0.000 0.445 138 E N 0.838 121.005 120.200 -0.055 0.000 2.422 138 E HA 0.045 4.395 4.350 0.000 0.000 0.267 138 E C -0.660 175.904 176.600 -0.060 0.000 1.466 138 E CA 0.234 56.611 56.400 -0.038 0.000 1.767 138 E CB 0.802 30.471 29.700 -0.052 0.000 1.471 138 E HN 0.301 nan 8.360 nan 0.000 0.446 139 D N -1.711 118.647 120.400 -0.070 0.000 1.903 139 D HA -0.025 4.615 4.640 0.000 0.000 0.387 139 D C 1.615 177.862 176.300 -0.088 0.000 1.124 139 D CA 0.116 54.060 54.000 -0.092 0.000 1.078 139 D CB 0.270 40.981 40.800 -0.148 0.000 1.882 139 D HN 0.008 nan 8.370 nan 0.000 0.529 140 V N 0.981 120.817 119.914 -0.130 0.000 2.379 140 V HA -0.152 3.968 4.120 0.000 0.000 0.245 140 V C 1.750 177.750 176.094 -0.156 0.000 1.044 140 V CA 1.719 63.929 62.300 -0.149 0.000 1.036 140 V CB -0.560 31.147 31.823 -0.192 0.000 0.664 140 V HN 0.253 nan 8.190 nan 0.000 0.453 141 H N -0.703 118.342 119.070 -0.041 0.000 2.546 141 H HA 0.065 4.621 4.556 -0.000 0.000 0.277 141 H C 2.391 177.704 175.328 -0.025 0.000 1.004 141 H CA 0.656 56.691 56.048 -0.020 0.000 1.231 141 H CB 0.101 29.853 29.762 -0.018 0.000 1.382 141 H HN 0.131 nan 8.280 nan 0.000 0.580 142 R N -0.267 120.266 120.500 0.055 0.000 2.080 142 R HA -0.016 4.324 4.340 0.000 0.000 0.222 142 R C 2.072 178.368 176.300 -0.007 0.000 1.107 142 R CA 0.821 56.931 56.100 0.017 0.000 0.980 142 R CB -0.321 29.975 30.300 -0.008 0.000 0.879 142 R HN 0.343 nan 8.270 nan 0.000 0.439 143 M N 0.628 120.211 119.600 -0.029 0.000 2.229 143 M HA 0.021 4.501 4.480 0.000 0.000 0.264 143 M C 0.924 177.200 176.300 -0.040 0.000 1.063 143 M CA 0.872 56.146 55.300 -0.043 0.000 1.114 143 M CB -0.077 32.490 32.600 -0.056 0.000 1.387 143 M HN 0.047 nan 8.290 nan 0.000 0.420 144 A N -0.369 122.432 122.820 -0.031 0.000 2.275 144 A HA 0.223 4.543 4.320 0.000 0.000 0.282 144 A C 0.817 178.414 177.584 0.021 0.000 1.275 144 A CA 0.205 52.236 52.037 -0.010 0.000 0.842 144 A CB -0.225 18.765 19.000 -0.017 0.000 1.280 144 A HN 0.568 nan 8.150 nan 0.000 0.508 145 E N -3.068 117.156 120.200 0.040 0.000 2.805 145 E HA -0.308 4.042 4.350 0.000 0.000 0.266 145 E C 0.508 177.128 176.600 0.034 0.000 1.092 145 E CA 1.006 57.433 56.400 0.046 0.000 0.781 145 E CB -1.350 28.386 29.700 0.059 0.000 1.379 145 E HN 1.141 nan 8.360 nan 0.000 0.433 146 A N -0.497 122.340 122.820 0.029 0.000 1.655 146 A HA 0.166 4.486 4.320 0.000 0.000 0.180 146 A C 1.116 178.721 177.584 0.035 0.000 1.582 146 A CA 0.424 52.474 52.037 0.021 0.000 1.292 146 A CB -0.014 18.985 19.000 -0.001 0.000 1.144 146 A HN 0.202 nan 8.150 nan 0.000 0.609 147 N N 0.482 119.179 118.700 -0.005 0.000 2.609 147 N HA -0.049 4.691 4.740 0.000 0.000 0.190 147 N C 1.365 176.950 175.510 0.125 0.000 1.157 147 N CA 0.685 53.718 53.050 -0.029 0.000 0.918 147 N CB -0.074 38.294 38.487 -0.198 0.000 0.978 147 N HN 0.540 nan 8.380 nan 0.000 0.448 148 K N 1.232 121.692 120.400 0.099 0.000 2.218 148 K HA -0.112 4.208 4.320 0.000 0.000 0.205 148 K C 1.719 178.404 176.600 0.142 0.000 1.046 148 K CA 1.024 57.374 56.287 0.104 0.000 0.933 148 K CB -0.026 32.515 32.500 0.067 0.000 0.728 148 K HN 0.166 nan 8.250 nan 0.000 0.454 149 A N -0.097 122.833 122.820 0.183 0.000 2.225 149 A HA -0.058 4.262 4.320 0.000 0.000 0.215 149 A C 0.669 178.274 177.584 0.035 0.000 1.164 149 A CA 0.691 52.788 52.037 0.099 0.000 0.710 149 A CB -0.381 18.653 19.000 0.056 0.000 0.780 149 A HN 0.312 nan 8.150 nan 0.000 0.473 150 F N 0.002 119.940 119.950 -0.019 0.000 2.819 150 F HA 0.509 5.036 4.527 0.000 0.000 0.294 150 F C 1.308 177.117 175.800 0.015 0.000 1.166 150 F CA -0.625 57.373 58.000 -0.004 0.000 1.374 150 F CB -0.582 38.411 39.000 -0.012 0.000 0.956 150 F HN 0.224 nan 8.300 nan 0.000 0.509 151 A N 0.000 122.892 122.820 0.120 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.087 52.037 0.083 0.000 0.836 151 A CB 0.000 19.032 19.000 0.053 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486