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 2qjw_1_D DATA FIRST_RESID 2 DATA SEQUENCE SRGHCILAHG FESGPDALKV TALAEVAERL GWTHERPDFT DLDARRDLGQ DATA SEQUENCE LGDVRGRLQR LLEIARAATE XXXVVLAGSS LGSYIAAQVS LQVPTRALFL DATA SEQUENCE XVPPTKXGPL PALDAAAVPI SIVHAWHDEL IPAADVIAWA QARSARLLLV DATA SEQUENCE DDGHRLGAHV QAASRAFAEL LQSL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.423 174.600 -0.295 0.000 1.055 2 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 2 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 3 R N 1.222 121.396 120.500 -0.544 0.000 2.307 3 R HA 0.357 4.699 4.340 0.003 0.000 0.199 3 R C 1.188 176.765 176.300 -1.205 0.000 1.000 3 R CA 0.752 56.284 56.100 -0.946 0.000 1.023 3 R CB 0.004 29.453 30.300 -1.418 0.000 0.908 3 R HN 0.946 nan 8.270 nan 0.000 0.473 4 G N -0.358 108.014 108.800 -0.712 0.000 2.357 4 G HA2 -0.100 3.862 3.960 0.003 0.000 0.289 4 G HA3 -0.100 3.862 3.960 0.003 0.000 0.289 4 G C -2.008 173.052 174.900 0.266 0.000 1.302 4 G CA -0.913 44.043 45.100 -0.240 0.000 0.936 4 G HN 0.253 nan 8.290 nan 0.000 0.513 5 H N -1.328 117.935 119.070 0.322 0.000 2.529 5 H HA 0.699 5.256 4.556 0.003 0.000 0.348 5 H C -0.505 175.036 175.328 0.355 0.000 1.079 5 H CA -0.411 55.828 56.048 0.318 0.000 1.198 5 H CB 1.456 31.319 29.762 0.168 0.000 1.521 5 H HN 0.711 nan 8.280 nan 0.000 0.514 6 C N 6.647 125.858 119.300 -0.149 0.000 2.322 6 C HA 0.488 4.950 4.460 0.003 0.000 0.324 6 C C 0.046 174.876 174.990 -0.266 0.000 1.284 6 C CA -0.867 58.101 59.018 -0.084 0.000 1.606 6 C CB -0.611 27.185 27.740 0.094 0.000 2.251 6 C HN 0.680 nan 8.230 nan 0.000 0.502 7 I N 4.202 124.720 120.570 -0.087 0.000 2.355 7 I HA 0.380 4.551 4.170 0.003 0.000 0.288 7 I C -0.582 175.557 176.117 0.038 0.000 0.999 7 I CA -0.125 61.171 61.300 -0.007 0.000 1.163 7 I CB 0.794 38.841 38.000 0.079 0.000 1.316 7 I HN 0.438 nan 8.210 nan 0.000 0.454 8 L N 6.673 127.921 121.223 0.043 0.000 2.294 8 L HA 0.648 4.989 4.340 0.003 0.000 0.283 8 L C 0.174 177.102 176.870 0.097 0.000 1.015 8 L CA -0.566 54.289 54.840 0.026 0.000 0.831 8 L CB 1.476 43.523 42.059 -0.020 0.000 1.217 8 L HN 0.628 nan 8.230 nan 0.000 0.420 9 A N 2.080 124.963 122.820 0.105 0.000 2.252 9 A HA 0.522 4.843 4.320 0.003 0.000 0.309 9 A C -0.187 177.463 177.584 0.110 0.000 1.285 9 A CA -0.545 51.599 52.037 0.177 0.000 0.900 9 A CB -0.175 18.877 19.000 0.085 0.000 1.157 9 A HN 0.841 nan 8.150 nan 0.000 0.536 10 H N 1.277 120.488 119.070 0.235 0.000 2.745 10 H HA 0.556 5.113 4.556 0.002 0.000 0.373 10 H C 0.748 176.148 175.328 0.120 0.000 1.226 10 H CA 0.015 56.149 56.048 0.144 0.000 1.435 10 H CB 0.397 30.243 29.762 0.140 0.000 1.461 10 H HN 0.567 nan 8.280 nan 0.000 0.616 11 G N 0.167 109.142 108.800 0.292 0.000 2.535 11 G HA2 0.199 4.160 3.960 0.003 0.000 0.282 11 G HA3 0.199 4.160 3.960 0.003 0.000 0.282 11 G C -0.947 174.173 174.900 0.367 0.000 1.350 11 G CA -0.844 44.400 45.100 0.239 0.000 1.039 11 G HN 0.676 nan 8.290 nan 0.000 0.509 12 F N 0.902 120.929 119.950 0.129 0.000 2.557 12 F HA 0.151 4.680 4.527 0.003 0.000 0.384 12 F C 1.467 177.340 175.800 0.122 0.000 1.057 12 F CA 0.679 58.746 58.000 0.112 0.000 1.169 12 F CB -0.157 38.873 39.000 0.050 0.000 1.070 12 F HN 0.883 nan 8.300 nan 0.000 0.554 13 E N 0.820 120.827 120.200 -0.321 0.000 3.912 13 E HA -0.331 4.021 4.350 0.003 0.000 0.335 13 E C 1.603 178.090 176.600 -0.189 0.000 0.654 13 E CA 1.142 57.328 56.400 -0.357 0.000 1.177 13 E CB -1.413 27.928 29.700 -0.597 0.000 1.650 13 E HN 0.698 nan 8.360 nan 0.000 0.430 14 S N 0.262 115.902 115.700 -0.100 0.000 2.428 14 S HA 0.195 4.666 4.470 0.003 0.000 0.230 14 S C 1.261 175.654 174.600 -0.346 0.000 1.014 14 S CA 0.833 58.946 58.200 -0.146 0.000 0.957 14 S CB 0.206 63.388 63.200 -0.031 0.000 0.784 14 S HN 1.071 nan 8.310 nan 0.000 0.499 15 G N 1.993 110.260 108.800 -0.888 0.000 2.781 15 G HA2 -0.116 3.845 3.960 0.003 0.000 0.683 15 G HA3 -0.116 3.845 3.960 0.003 0.000 0.683 15 G C -2.039 172.471 174.900 -0.650 0.000 1.390 15 G CA -0.360 44.148 45.100 -0.987 0.000 0.850 15 G HN 0.204 nan 8.290 nan 0.000 0.557 16 P HA 0.064 nan 4.420 nan 0.000 0.230 16 P C 0.430 177.725 177.300 -0.009 0.000 1.158 16 P CA 1.342 64.448 63.100 0.011 0.000 0.769 16 P CB 0.215 31.934 31.700 0.031 0.000 0.807 17 D N -0.284 120.083 120.400 -0.055 0.000 2.368 17 D HA 0.185 4.826 4.640 0.003 0.000 0.218 17 D C 0.843 177.120 176.300 -0.038 0.000 1.112 17 D CA -0.103 53.877 54.000 -0.033 0.000 0.834 17 D CB 0.157 40.936 40.800 -0.035 0.000 0.953 17 D HN 0.091 nan 8.370 nan 0.000 0.505 18 A N 0.811 123.602 122.820 -0.048 0.000 2.520 18 A HA -0.015 4.306 4.320 0.003 0.000 0.235 18 A C 1.518 179.092 177.584 -0.017 0.000 1.065 18 A CA -0.271 51.744 52.037 -0.036 0.000 0.764 18 A CB 0.370 19.357 19.000 -0.022 0.000 1.002 18 A HN 0.185 nan 8.150 nan 0.000 0.502 19 L N 1.734 122.946 121.223 -0.018 0.000 1.997 19 L HA -0.228 4.113 4.340 0.003 0.000 0.216 19 L C 2.343 179.202 176.870 -0.018 0.000 1.074 19 L CA 2.509 57.339 54.840 -0.016 0.000 0.763 19 L CB -0.387 41.663 42.059 -0.015 0.000 0.890 19 L HN 0.851 nan 8.230 nan 0.000 0.434 20 K N -1.147 119.244 120.400 -0.015 0.000 2.076 20 K HA -0.050 4.271 4.320 0.003 0.000 0.204 20 K C 1.939 178.516 176.600 -0.039 0.000 1.051 20 K CA 1.459 57.732 56.287 -0.023 0.000 0.949 20 K CB -0.354 32.132 32.500 -0.023 0.000 0.726 20 K HN 0.452 nan 8.250 nan 0.000 0.443 21 V N -0.575 119.328 119.914 -0.019 0.000 2.490 21 V HA -0.185 3.937 4.120 0.003 0.000 0.250 21 V C 1.942 178.007 176.094 -0.047 0.000 1.061 21 V CA 1.933 64.213 62.300 -0.033 0.000 1.064 21 V CB -1.144 30.700 31.823 0.035 0.000 0.670 21 V HN 0.140 nan 8.190 nan 0.000 0.461 22 T N 1.242 115.778 114.554 -0.030 0.000 2.746 22 T HA -0.066 4.285 4.350 0.003 0.000 0.267 22 T C 2.201 176.865 174.700 -0.060 0.000 1.039 22 T CA 2.056 64.134 62.100 -0.036 0.000 1.142 22 T CB -0.583 68.272 68.868 -0.021 0.000 0.866 22 T HN 0.766 nan 8.240 nan 0.000 0.444 23 A N 1.302 124.090 122.820 -0.054 0.000 1.902 23 A HA -0.001 4.321 4.320 0.003 0.000 0.217 23 A C 2.303 179.843 177.584 -0.074 0.000 1.181 23 A CA 1.187 53.192 52.037 -0.053 0.000 0.623 23 A CB -0.810 18.169 19.000 -0.034 0.000 0.818 23 A HN 0.480 nan 8.150 nan 0.000 0.443 24 L N -1.043 120.101 121.223 -0.130 0.000 2.093 24 L HA -0.160 4.181 4.340 0.003 0.000 0.208 24 L C 3.062 179.864 176.870 -0.113 0.000 1.085 24 L CA 1.006 55.720 54.840 -0.210 0.000 0.755 24 L CB -0.664 41.061 42.059 -0.557 0.000 0.904 24 L HN 0.460 nan 8.230 nan 0.000 0.435 25 A N 0.056 122.771 122.820 -0.175 0.000 1.930 25 A HA -0.200 4.122 4.320 0.003 0.000 0.217 25 A C 2.140 179.480 177.584 -0.406 0.000 1.175 25 A CA 1.417 53.227 52.037 -0.378 0.000 0.627 25 A CB -0.337 18.469 19.000 -0.323 0.000 0.815 25 A HN 0.425 nan 8.150 nan 0.000 0.443 26 E N -0.398 119.687 120.200 -0.191 0.000 2.077 26 E HA -0.120 4.231 4.350 0.003 0.000 0.193 26 E C 1.970 178.529 176.600 -0.069 0.000 0.989 26 E CA 1.268 57.601 56.400 -0.111 0.000 0.800 26 E CB -0.226 29.440 29.700 -0.056 0.000 0.746 26 E HN 0.410 nan 8.360 nan 0.000 0.452 27 V N 1.344 121.235 119.914 -0.038 0.000 2.295 27 V HA -0.280 3.841 4.120 0.003 0.000 0.246 27 V C 2.328 178.398 176.094 -0.041 0.000 1.049 27 V CA 1.832 64.122 62.300 -0.017 0.000 1.024 27 V CB -0.766 31.087 31.823 0.051 0.000 0.648 27 V HN 0.323 nan 8.190 nan 0.000 0.447 28 A N 0.080 122.884 122.820 -0.027 0.000 1.865 28 A HA -0.318 4.004 4.320 0.003 0.000 0.217 28 A C 2.212 179.890 177.584 0.157 0.000 1.191 28 A CA 2.349 54.394 52.037 0.015 0.000 0.623 28 A CB -0.632 18.424 19.000 0.093 0.000 0.826 28 A HN 0.613 nan 8.150 nan 0.000 0.444 29 E N -0.167 120.076 120.200 0.072 0.000 2.049 29 E HA -0.266 4.086 4.350 0.003 0.000 0.198 29 E C 2.198 178.875 176.600 0.129 0.000 1.007 29 E CA 1.872 58.376 56.400 0.173 0.000 0.809 29 E CB -0.248 29.525 29.700 0.121 0.000 0.749 29 E HN 0.564 nan 8.360 nan 0.000 0.450 30 R N -0.004 120.537 120.500 0.069 0.000 2.096 30 R HA -0.149 4.192 4.340 0.003 0.000 0.240 30 R C 2.158 178.506 176.300 0.080 0.000 1.139 30 R CA 1.920 58.053 56.100 0.056 0.000 0.952 30 R CB -0.415 29.899 30.300 0.024 0.000 0.854 30 R HN 0.321 nan 8.270 nan 0.000 0.436 31 L N -0.466 120.825 121.223 0.113 0.000 2.599 31 L HA 0.193 4.534 4.340 0.003 0.000 0.230 31 L C 0.943 177.960 176.870 0.247 0.000 1.141 31 L CA 0.526 55.468 54.840 0.170 0.000 0.877 31 L CB 0.294 42.459 42.059 0.177 0.000 1.009 31 L HN 0.721 nan 8.230 nan 0.000 0.447 32 G N -1.171 107.765 108.800 0.228 0.000 2.164 32 G HA2 -0.231 3.731 3.960 0.003 0.000 0.212 32 G HA3 -0.231 3.731 3.960 0.003 0.000 0.212 32 G C -0.547 174.411 174.900 0.096 0.000 1.031 32 G CA -0.573 44.604 45.100 0.127 0.000 0.730 32 G HN 0.193 nan 8.290 nan 0.000 0.501 33 W N 0.573 121.908 121.300 0.057 0.000 2.578 33 W HA 0.697 5.357 4.660 -0.000 0.000 0.346 33 W C 1.050 177.666 176.519 0.161 0.000 1.075 33 W CA -0.026 57.369 57.345 0.084 0.000 1.233 33 W CB 0.978 30.470 29.460 0.053 0.000 1.358 33 W HN 0.421 nan 8.180 nan 0.000 0.574 34 T N -0.783 114.002 114.554 0.385 0.000 2.874 34 T HA 0.688 5.040 4.350 0.003 0.000 0.281 34 T C -0.771 174.123 174.700 0.323 0.000 0.994 34 T CA -0.363 61.918 62.100 0.302 0.000 1.015 34 T CB 1.203 70.240 68.868 0.283 0.000 1.028 34 T HN 0.570 nan 8.240 nan 0.000 0.523 35 H N -1.919 117.256 119.070 0.175 0.000 3.064 35 H HA 0.739 5.297 4.556 0.003 0.000 0.352 35 H C -1.229 174.140 175.328 0.069 0.000 1.260 35 H CA -1.107 54.937 56.048 -0.005 0.000 1.160 35 H CB 1.405 31.194 29.762 0.046 0.000 1.879 35 H HN 0.934 nan 8.280 nan 0.000 0.544 36 E N 1.337 121.595 120.200 0.096 0.000 2.390 36 E HA 0.532 4.884 4.350 0.003 0.000 0.277 36 E C -1.204 175.460 176.600 0.106 0.000 0.939 36 E CA -1.391 55.086 56.400 0.127 0.000 0.769 36 E CB 2.553 32.342 29.700 0.149 0.000 1.251 36 E HN 0.675 nan 8.360 nan 0.000 0.450 37 R N 2.204 122.760 120.500 0.093 0.000 2.363 37 R HA 0.357 4.699 4.340 0.003 0.000 0.297 37 R C -2.505 173.802 176.300 0.012 0.000 1.208 37 R CA -1.701 54.446 56.100 0.078 0.000 1.121 37 R CB 1.376 31.732 30.300 0.094 0.000 1.124 37 R HN 0.379 nan 8.270 nan 0.000 0.561 38 P HA -0.017 nan 4.420 nan 0.000 0.272 38 P C -0.790 176.260 177.300 -0.417 0.000 1.230 38 P CA -0.256 62.648 63.100 -0.327 0.000 0.788 38 P CB 0.659 32.018 31.700 -0.568 0.000 0.949 39 D N 0.952 121.119 120.400 -0.388 0.000 2.329 39 D HA 0.199 4.840 4.640 0.003 0.000 0.232 39 D C -0.581 175.566 176.300 -0.255 0.000 1.088 39 D CA -0.272 53.639 54.000 -0.148 0.000 0.835 39 D CB 0.152 40.916 40.800 -0.061 0.000 1.078 39 D HN 0.144 nan 8.370 nan 0.000 0.495 40 F N 1.069 121.221 119.950 0.336 0.000 2.654 40 F HA 0.061 4.589 4.527 0.002 0.000 0.303 40 F C 2.374 178.292 175.800 0.197 0.000 1.099 40 F CA -0.165 57.925 58.000 0.150 0.000 1.270 40 F CB 0.149 39.107 39.000 -0.070 0.000 1.024 40 F HN 0.330 nan 8.300 nan 0.000 0.548 41 T N -2.467 112.280 114.554 0.321 0.000 2.833 41 T HA -0.209 4.142 4.350 0.003 0.000 0.269 41 T C 1.724 176.486 174.700 0.102 0.000 1.054 41 T CA 1.550 63.747 62.100 0.160 0.000 1.135 41 T CB -0.393 68.493 68.868 0.031 0.000 0.869 41 T HN 0.376 nan 8.240 nan 0.000 0.466 42 D N 2.157 122.618 120.400 0.102 0.000 2.117 42 D HA -0.115 4.526 4.640 0.003 0.000 0.197 42 D C 2.162 178.522 176.300 0.099 0.000 0.987 42 D CA 0.888 54.934 54.000 0.078 0.000 0.829 42 D CB -0.720 40.118 40.800 0.063 0.000 0.961 42 D HN 0.444 nan 8.370 nan 0.000 0.460 43 L N 0.516 121.825 121.223 0.144 0.000 2.056 43 L HA -0.135 4.207 4.340 0.003 0.000 0.207 43 L C 2.184 179.150 176.870 0.159 0.000 1.078 43 L CA 1.421 56.349 54.840 0.147 0.000 0.749 43 L CB -0.442 41.727 42.059 0.185 0.000 0.901 43 L HN -0.115 nan 8.230 nan 0.000 0.433 44 D N 0.365 120.877 120.400 0.187 0.000 2.178 44 D HA -0.131 4.510 4.640 0.003 0.000 0.201 44 D C 2.162 178.556 176.300 0.156 0.000 0.980 44 D CA 1.365 55.501 54.000 0.227 0.000 0.842 44 D CB -0.005 40.847 40.800 0.087 0.000 0.948 44 D HN 0.311 nan 8.370 nan 0.000 0.472 45 A N 0.570 123.434 122.820 0.073 0.000 2.168 45 A HA -0.062 4.259 4.320 0.003 0.000 0.215 45 A C 1.124 178.754 177.584 0.077 0.000 1.152 45 A CA 0.358 52.423 52.037 0.046 0.000 0.716 45 A CB -0.072 18.939 19.000 0.018 0.000 0.794 45 A HN -0.043 nan 8.150 nan 0.000 0.465 46 R N 0.499 121.056 120.500 0.096 0.000 3.268 46 R HA 0.073 4.414 4.340 0.003 0.000 0.217 46 R C 1.101 177.449 176.300 0.079 0.000 1.568 46 R CA -0.033 56.112 56.100 0.076 0.000 1.322 46 R CB -0.549 29.792 30.300 0.069 0.000 1.280 46 R HN 0.368 nan 8.270 nan 0.000 0.667 47 R N 1.640 122.185 120.500 0.075 0.000 2.189 47 R HA -0.094 4.247 4.340 0.003 0.000 0.223 47 R C 1.383 177.706 176.300 0.040 0.000 1.092 47 R CA 1.831 57.971 56.100 0.067 0.000 0.989 47 R CB -0.491 29.847 30.300 0.063 0.000 0.876 47 R HN 0.719 nan 8.270 nan 0.000 0.457 48 D N -0.020 120.401 120.400 0.034 0.000 2.263 48 D HA -0.168 4.474 4.640 0.003 0.000 0.208 48 D C 1.502 177.813 176.300 0.018 0.000 0.971 48 D CA 1.125 55.139 54.000 0.023 0.000 0.867 48 D CB -0.132 40.681 40.800 0.022 0.000 0.929 48 D HN 0.458 nan 8.370 nan 0.000 0.492 49 L N -0.425 120.812 121.223 0.023 0.000 2.667 49 L HA 0.428 4.769 4.340 0.003 0.000 0.232 49 L C 1.087 177.955 176.870 -0.002 0.000 1.138 49 L CA -0.001 54.847 54.840 0.013 0.000 0.921 49 L CB 0.465 42.537 42.059 0.022 0.000 1.180 49 L HN 0.234 nan 8.230 nan 0.000 0.487 50 G N -1.729 107.069 108.800 -0.004 0.000 2.359 50 G HA2 0.160 4.121 3.960 0.003 0.000 0.314 50 G HA3 0.160 4.121 3.960 0.003 0.000 0.314 50 G C -0.042 174.836 174.900 -0.037 0.000 1.364 50 G CA -0.058 45.022 45.100 -0.034 0.000 0.978 50 G HN -0.170 nan 8.290 nan 0.000 0.615 51 Q N -1.005 118.743 119.800 -0.087 0.000 2.297 51 Q HA 0.398 4.739 4.340 0.003 0.000 0.204 51 Q C 2.139 177.980 176.000 -0.263 0.000 0.962 51 Q CA 1.876 57.614 55.803 -0.108 0.000 0.879 51 Q CB -0.228 28.432 28.738 -0.129 0.000 0.947 51 Q HN 0.872 nan 8.270 nan 0.000 0.462 52 L N -0.401 120.602 121.223 -0.367 0.000 2.928 52 L HA 0.495 4.836 4.340 0.003 0.000 0.246 52 L C 1.189 178.002 176.870 -0.096 0.000 1.239 52 L CA -0.058 54.365 54.840 -0.696 0.000 1.035 52 L CB -0.116 41.538 42.059 -0.674 0.000 1.360 52 L HN 0.664 nan 8.230 nan 0.000 0.529 53 G N 0.969 109.817 108.800 0.079 0.000 2.562 53 G HA2 -0.337 3.625 3.960 0.003 0.000 0.250 53 G HA3 -0.337 3.625 3.960 0.003 0.000 0.250 53 G C -0.209 174.729 174.900 0.064 0.000 1.269 53 G CA -0.040 45.148 45.100 0.147 0.000 0.919 53 G HN 0.351 nan 8.290 nan 0.000 0.574 54 D N 0.594 121.043 120.400 0.081 0.000 2.558 54 D HA 0.423 5.065 4.640 0.003 0.000 0.221 54 D C 1.811 178.132 176.300 0.035 0.000 1.143 54 D CA 0.404 54.435 54.000 0.052 0.000 1.010 54 D CB 0.284 41.123 40.800 0.065 0.000 1.068 54 D HN 0.377 nan 8.370 nan 0.000 0.511 55 V N 3.470 123.384 119.914 0.000 0.000 2.490 55 V HA -0.219 3.902 4.120 0.003 0.000 0.250 55 V C 2.477 178.579 176.094 0.013 0.000 1.061 55 V CA 1.470 63.760 62.300 -0.018 0.000 1.064 55 V CB -0.398 31.384 31.823 -0.068 0.000 0.670 55 V HN 0.472 nan 8.190 nan 0.000 0.461 56 R N 0.349 120.862 120.500 0.022 0.000 2.096 56 R HA -0.090 4.251 4.340 0.003 0.000 0.235 56 R C 2.517 178.840 176.300 0.039 0.000 1.127 56 R CA 1.446 57.566 56.100 0.033 0.000 0.968 56 R CB -0.800 29.518 30.300 0.028 0.000 0.861 56 R HN 0.584 nan 8.270 nan 0.000 0.440 57 G N 0.837 109.665 108.800 0.046 0.000 2.418 57 G HA2 -0.259 3.702 3.960 0.003 0.000 0.217 57 G HA3 -0.259 3.702 3.960 0.003 0.000 0.217 57 G C 1.442 176.395 174.900 0.090 0.000 1.158 57 G CA 0.310 45.451 45.100 0.069 0.000 0.771 57 G HN 0.214 nan 8.290 nan 0.000 0.545 58 R N -0.361 120.172 120.500 0.054 0.000 2.096 58 R HA -0.012 4.329 4.340 0.003 0.000 0.240 58 R C 2.680 178.957 176.300 -0.038 0.000 1.139 58 R CA 1.272 57.352 56.100 -0.033 0.000 0.952 58 R CB -0.467 29.699 30.300 -0.225 0.000 0.854 58 R HN 0.352 nan 8.270 nan 0.000 0.436 59 L N 0.470 121.682 121.223 -0.019 0.000 2.012 59 L HA -0.268 4.074 4.340 0.003 0.000 0.210 59 L C 2.653 179.545 176.870 0.037 0.000 1.073 59 L CA 1.326 56.165 54.840 -0.002 0.000 0.748 59 L CB -0.434 41.634 42.059 0.015 0.000 0.891 59 L HN 0.262 nan 8.230 nan 0.000 0.431 60 Q N -0.571 119.262 119.800 0.055 0.000 2.123 60 Q HA -0.177 4.165 4.340 0.003 0.000 0.199 60 Q C 2.213 178.267 176.000 0.091 0.000 0.966 60 Q CA 1.167 57.008 55.803 0.063 0.000 0.845 60 Q CB -0.287 28.483 28.738 0.055 0.000 0.907 60 Q HN 0.456 nan 8.270 nan 0.000 0.439 61 R N 0.440 121.023 120.500 0.137 0.000 2.073 61 R HA -0.133 4.209 4.340 0.003 0.000 0.234 61 R C 2.239 178.659 176.300 0.201 0.000 1.134 61 R CA 0.932 57.139 56.100 0.178 0.000 0.952 61 R CB -0.239 30.217 30.300 0.260 0.000 0.850 61 R HN 0.170 nan 8.270 nan 0.000 0.433 62 L N 1.016 122.393 121.223 0.257 0.000 2.046 62 L HA -0.117 4.224 4.340 0.003 0.000 0.208 62 L C 2.071 179.017 176.870 0.127 0.000 1.077 62 L CA 1.421 56.397 54.840 0.226 0.000 0.747 62 L CB -0.701 41.468 42.059 0.183 0.000 0.896 62 L HN 0.295 nan 8.230 nan 0.000 0.432 63 L N -0.131 121.146 121.223 0.090 0.000 2.013 63 L HA -0.252 4.090 4.340 0.003 0.000 0.212 63 L C 2.381 179.291 176.870 0.066 0.000 1.073 63 L CA 1.998 56.876 54.840 0.064 0.000 0.753 63 L CB -0.761 41.326 42.059 0.047 0.000 0.890 63 L HN 0.428 nan 8.230 nan 0.000 0.432 64 E N -0.586 119.655 120.200 0.069 0.000 2.072 64 E HA -0.206 4.146 4.350 0.003 0.000 0.191 64 E C 2.267 178.903 176.600 0.061 0.000 0.985 64 E CA 1.608 58.042 56.400 0.057 0.000 0.801 64 E CB -0.209 29.523 29.700 0.053 0.000 0.750 64 E HN 0.575 nan 8.360 nan 0.000 0.452 65 I N 1.069 121.686 120.570 0.078 0.000 2.252 65 I HA -0.253 3.919 4.170 0.003 0.000 0.245 65 I C 2.521 178.697 176.117 0.098 0.000 1.102 65 I CA 0.926 62.275 61.300 0.083 0.000 1.385 65 I CB -0.263 37.794 38.000 0.094 0.000 1.064 65 I HN 0.084 nan 8.210 nan 0.000 0.414 66 A N 0.780 123.663 122.820 0.106 0.000 1.902 66 A HA -0.194 4.128 4.320 0.003 0.000 0.217 66 A C 2.387 180.021 177.584 0.084 0.000 1.181 66 A CA 1.412 53.515 52.037 0.110 0.000 0.623 66 A CB -0.538 18.522 19.000 0.099 0.000 0.818 66 A HN 0.295 nan 8.150 nan 0.000 0.443 67 R N -0.545 119.993 120.500 0.063 0.000 2.081 67 R HA -0.101 4.240 4.340 0.003 0.000 0.235 67 R C 2.439 178.760 176.300 0.036 0.000 1.131 67 R CA 1.249 57.377 56.100 0.046 0.000 0.960 67 R CB -0.476 29.847 30.300 0.038 0.000 0.856 67 R HN 0.508 nan 8.270 nan 0.000 0.436 68 A N 0.806 123.646 122.820 0.033 0.000 2.019 68 A HA -0.105 4.217 4.320 0.003 0.000 0.219 68 A C 2.207 179.788 177.584 -0.006 0.000 1.164 68 A CA 1.759 53.804 52.037 0.013 0.000 0.644 68 A CB -0.402 18.605 19.000 0.013 0.000 0.805 68 A HN 0.423 nan 8.150 nan 0.000 0.449 69 A N -0.669 122.159 122.820 0.014 0.000 2.030 69 A HA 0.091 4.413 4.320 0.003 0.000 0.215 69 A C 2.157 179.749 177.584 0.014 0.000 1.164 69 A CA 1.617 53.641 52.037 -0.022 0.000 0.697 69 A CB -1.045 18.012 19.000 0.095 0.000 0.827 69 A HN 0.616 nan 8.150 nan 0.000 0.457 70 T N -1.309 113.273 114.554 0.047 0.000 2.996 70 T HA 0.180 4.531 4.350 0.003 0.000 0.271 70 T C 0.957 175.668 174.700 0.020 0.000 1.126 70 T CA 1.214 63.343 62.100 0.048 0.000 1.103 70 T CB -0.964 67.937 68.868 0.054 0.000 0.870 70 T HN 0.751 nan 8.240 nan 0.000 0.528 76 V N 6.566 126.605 119.914 0.208 0.000 2.383 76 V HA 0.504 4.626 4.120 0.003 0.000 0.275 76 V C 0.015 176.188 176.094 0.132 0.000 1.036 76 V CA -0.338 62.049 62.300 0.146 0.000 0.889 76 V CB 1.317 33.172 31.823 0.053 0.000 0.985 76 V HN 0.639 nan 8.190 nan 0.000 0.459 77 L N 5.133 126.431 121.223 0.126 0.000 2.282 77 L HA 0.854 5.196 4.340 0.003 0.000 0.288 77 L C 0.226 177.163 176.870 0.112 0.000 1.033 77 L CA -0.156 54.745 54.840 0.101 0.000 0.807 77 L CB 1.520 43.626 42.059 0.078 0.000 1.209 77 L HN 0.740 nan 8.230 nan 0.000 0.423 78 A N 2.286 125.148 122.820 0.071 0.000 2.515 78 A HA 1.002 5.323 4.320 0.003 0.000 0.296 78 A C -0.431 177.149 177.584 -0.007 0.000 1.094 78 A CA -0.172 51.894 52.037 0.050 0.000 0.718 78 A CB 2.094 21.062 19.000 -0.052 0.000 1.307 78 A HN 0.762 nan 8.150 nan 0.000 0.408 79 G N -0.849 107.931 108.800 -0.033 0.000 2.550 79 G HA2 0.559 4.521 3.960 0.003 0.000 0.293 79 G HA3 0.559 4.521 3.960 0.003 0.000 0.293 79 G C -1.303 173.554 174.900 -0.072 0.000 1.402 79 G CA -0.238 44.836 45.100 -0.043 0.000 0.784 79 G HN 0.987 nan 8.290 nan 0.000 0.482 80 S N 0.063 115.736 115.700 -0.044 0.000 2.478 80 S HA 0.704 5.175 4.470 0.003 0.000 0.312 80 S C 0.640 175.226 174.600 -0.023 0.000 1.094 80 S CA 0.475 58.642 58.200 -0.056 0.000 1.081 80 S CB 1.336 64.521 63.200 -0.025 0.000 1.007 80 S HN 1.748 nan 8.310 nan 0.000 0.475 81 S N 2.131 117.812 115.700 -0.032 0.000 4.138 81 S HA -0.270 4.202 4.470 0.003 0.000 0.574 81 S C 1.282 175.909 174.600 0.046 0.000 1.895 81 S CA 1.554 59.795 58.200 0.069 0.000 4.239 81 S CB -1.475 61.836 63.200 0.186 0.000 0.264 81 S HN 0.820 nan 8.310 nan 0.000 0.489 82 L N 2.773 124.030 121.223 0.056 0.000 2.081 82 L HA 0.072 4.414 4.340 0.003 0.000 0.212 82 L C 2.465 179.321 176.870 -0.023 0.000 1.080 82 L CA 3.127 57.971 54.840 0.006 0.000 0.754 82 L CB -1.417 40.653 42.059 0.019 0.000 0.893 82 L HN 0.706 nan 8.230 nan 0.000 0.433 83 G N -2.041 106.727 108.800 -0.054 0.000 2.422 83 G HA2 -0.233 3.729 3.960 0.003 0.000 0.218 83 G HA3 -0.233 3.729 3.960 0.003 0.000 0.218 83 G C 1.590 176.441 174.900 -0.082 0.000 1.146 83 G CA 0.852 45.882 45.100 -0.117 0.000 0.769 83 G HN 0.487 nan 8.290 nan 0.000 0.547 84 S N -0.355 115.309 115.700 -0.060 0.000 2.368 84 S HA -0.130 4.341 4.470 0.003 0.000 0.225 84 S C 1.939 176.479 174.600 -0.100 0.000 1.030 84 S CA 1.157 59.302 58.200 -0.091 0.000 0.999 84 S CB -0.439 62.689 63.200 -0.120 0.000 0.844 84 S HN 0.540 nan 8.310 nan 0.000 0.459 85 Y N 3.030 123.228 120.300 -0.169 0.000 2.128 85 Y HA -0.183 4.368 4.550 0.002 0.000 0.284 85 Y C 2.005 177.821 175.900 -0.140 0.000 1.154 85 Y CA 1.804 59.800 58.100 -0.174 0.000 1.149 85 Y CB -0.448 37.913 38.460 -0.166 0.000 0.976 85 Y HN 0.368 nan 8.280 nan 0.000 0.505 86 I N -1.317 119.180 120.570 -0.122 0.000 2.439 86 I HA 0.011 4.183 4.170 0.003 0.000 0.251 86 I C 2.390 178.397 176.117 -0.183 0.000 1.139 86 I CA 1.357 62.540 61.300 -0.195 0.000 1.438 86 I CB -1.011 36.891 38.000 -0.164 0.000 1.085 86 I HN 0.154 nan 8.210 nan 0.000 0.427 87 A N 1.819 124.560 122.820 -0.133 0.000 1.883 87 A HA -0.095 4.227 4.320 0.003 0.000 0.217 87 A C 2.616 180.149 177.584 -0.085 0.000 1.186 87 A CA 2.288 54.281 52.037 -0.073 0.000 0.624 87 A CB -1.154 17.822 19.000 -0.040 0.000 0.822 87 A HN 0.605 nan 8.150 nan 0.000 0.444 88 A N -1.138 121.598 122.820 -0.140 0.000 1.865 88 A HA -0.209 4.113 4.320 0.003 0.000 0.217 88 A C 2.137 179.636 177.584 -0.141 0.000 1.191 88 A CA 1.775 53.741 52.037 -0.119 0.000 0.623 88 A CB -0.566 18.331 19.000 -0.171 0.000 0.826 88 A HN 0.515 nan 8.150 nan 0.000 0.444 89 Q N -0.328 119.302 119.800 -0.284 0.000 2.084 89 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 89 Q C 2.302 178.234 176.000 -0.113 0.000 0.978 89 Q CA 1.613 57.274 55.803 -0.236 0.000 0.844 89 Q CB -0.867 27.647 28.738 -0.373 0.000 0.898 89 Q HN 0.481 nan 8.270 nan 0.000 0.426 90 V N 1.765 121.624 119.914 -0.092 0.000 2.515 90 V HA -0.215 3.907 4.120 0.003 0.000 0.250 90 V C 2.550 178.642 176.094 -0.004 0.000 1.058 90 V CA 1.713 63.994 62.300 -0.031 0.000 1.064 90 V CB -0.876 30.943 31.823 -0.007 0.000 0.675 90 V HN 0.457 nan 8.190 nan 0.000 0.461 91 S N 0.342 116.040 115.700 -0.003 0.000 2.419 91 S HA -0.179 4.292 4.470 0.003 0.000 0.235 91 S C 1.844 176.455 174.600 0.019 0.000 1.019 91 S CA 1.510 59.723 58.200 0.022 0.000 0.982 91 S CB -0.687 62.533 63.200 0.033 0.000 0.789 91 S HN 0.567 nan 8.310 nan 0.000 0.490 92 L N 0.304 121.531 121.223 0.006 0.000 2.362 92 L HA 0.021 4.362 4.340 0.003 0.000 0.219 92 L C 2.570 179.446 176.870 0.010 0.000 1.134 92 L CA 1.041 55.885 54.840 0.007 0.000 0.807 92 L CB -0.377 41.682 42.059 -0.001 0.000 0.927 92 L HN 0.438 nan 8.230 nan 0.000 0.447 93 Q N -0.926 118.880 119.800 0.011 0.000 2.280 93 Q HA 0.173 4.515 4.340 0.003 0.000 0.228 93 Q C -0.193 175.821 176.000 0.024 0.000 0.857 93 Q CA -0.024 55.789 55.803 0.015 0.000 0.939 93 Q CB 1.494 30.240 28.738 0.013 0.000 1.114 93 Q HN 0.361 nan 8.270 nan 0.000 0.514 94 V N -2.685 117.247 119.914 0.030 0.000 2.971 94 V HA 0.592 4.713 4.120 0.003 0.000 0.309 94 V C -3.054 173.066 176.094 0.044 0.000 1.130 94 V CA -3.069 59.255 62.300 0.039 0.000 0.964 94 V CB 1.872 33.724 31.823 0.049 0.000 1.029 94 V HN -0.178 nan 8.190 nan 0.000 0.427 95 P HA 0.284 nan 4.420 nan 0.000 0.261 95 P C -0.404 176.937 177.300 0.068 0.000 1.203 95 P CA 0.699 63.829 63.100 0.051 0.000 0.767 95 P CB 0.160 31.889 31.700 0.047 0.000 0.785 96 T N 3.780 118.375 114.554 0.068 0.000 2.809 96 T HA 0.269 4.621 4.350 0.003 0.000 0.284 96 T C 1.052 175.805 174.700 0.089 0.000 0.992 96 T CA -0.587 61.564 62.100 0.084 0.000 0.957 96 T CB 1.683 70.595 68.868 0.074 0.000 0.942 96 T HN 0.303 nan 8.240 nan 0.000 0.439 97 R N 2.060 122.628 120.500 0.113 0.000 2.090 97 R HA 0.352 4.693 4.340 0.003 0.000 0.228 97 R C 0.533 176.896 176.300 0.105 0.000 1.110 97 R CA 0.888 57.058 56.100 0.117 0.000 0.973 97 R CB 0.150 30.549 30.300 0.166 0.000 0.869 97 R HN 0.750 nan 8.270 nan 0.000 0.440 98 A N -0.402 122.483 122.820 0.108 0.000 2.566 98 A HA 0.517 4.838 4.320 0.003 0.000 0.290 98 A C -1.878 175.780 177.584 0.124 0.000 1.071 98 A CA -0.772 51.327 52.037 0.103 0.000 0.658 98 A CB 1.061 20.114 19.000 0.088 0.000 1.285 98 A HN 0.128 nan 8.150 nan 0.000 0.427 99 L N 0.484 121.791 121.223 0.141 0.000 2.386 99 L HA 0.697 5.039 4.340 0.003 0.000 0.271 99 L C -1.418 175.595 176.870 0.238 0.000 0.993 99 L CA -0.436 54.499 54.840 0.158 0.000 0.819 99 L CB 2.080 44.208 42.059 0.115 0.000 1.294 99 L HN 0.722 nan 8.230 nan 0.000 0.414 100 F N 4.387 124.380 119.950 0.071 0.000 2.499 100 F HA 0.665 5.195 4.527 0.004 0.000 0.333 100 F C -1.127 174.661 175.800 -0.020 0.000 1.138 100 F CA -0.426 57.612 58.000 0.063 0.000 0.945 100 F CB 0.871 39.962 39.000 0.152 0.000 1.181 100 F HN 0.172 nan 8.300 nan 0.000 0.435 104 P HA 0.436 nan 4.420 nan 0.000 0.281 104 P C -2.601 174.630 177.300 -0.114 0.000 1.252 104 P CA -1.125 61.907 63.100 -0.114 0.000 0.778 104 P CB 1.159 32.679 31.700 -0.299 0.000 0.895 105 P HA 0.063 nan 4.420 nan 0.000 0.275 105 P C 0.952 178.145 177.300 -0.179 0.000 1.227 105 P CA 0.068 63.099 63.100 -0.113 0.000 0.781 105 P CB 0.419 32.039 31.700 -0.134 0.000 0.906 106 T N -0.715 113.724 114.554 -0.192 0.000 3.057 106 T HA 0.175 4.526 4.350 0.003 0.000 0.254 106 T C 0.614 175.265 174.700 -0.082 0.000 1.094 106 T CA 0.585 62.559 62.100 -0.209 0.000 1.088 106 T CB 0.070 68.844 68.868 -0.156 0.000 0.934 106 T HN 0.308 nan 8.240 nan 0.000 0.497 110 P HA 0.286 nan 4.420 nan 0.000 0.237 110 P C 0.198 177.489 177.300 -0.015 0.000 1.178 110 P CA 0.260 63.342 63.100 -0.031 0.000 0.766 110 P CB 0.116 31.800 31.700 -0.027 0.000 0.876 111 L N 0.851 122.059 121.223 -0.024 0.000 2.456 111 L HA 0.360 4.701 4.340 0.003 0.000 0.257 111 L C -1.879 175.030 176.870 0.067 0.000 1.162 111 L CA -1.947 52.909 54.840 0.025 0.000 0.808 111 L CB -1.070 41.007 42.059 0.030 0.000 1.136 111 L HN -0.200 nan 8.230 nan 0.000 0.466 112 P HA 0.126 nan 4.420 nan 0.000 0.267 112 P C -0.811 176.599 177.300 0.184 0.000 1.200 112 P CA -0.270 62.901 63.100 0.120 0.000 0.772 112 P CB 0.359 32.117 31.700 0.096 0.000 0.855 113 A N 2.853 125.752 122.820 0.133 0.000 2.492 113 A HA 0.120 4.442 4.320 0.003 0.000 0.236 113 A C 0.156 177.859 177.584 0.198 0.000 1.078 113 A CA -0.296 51.832 52.037 0.152 0.000 0.773 113 A CB -0.370 18.703 19.000 0.121 0.000 1.023 113 A HN 0.631 nan 8.150 nan 0.000 0.504 114 L N 1.215 122.541 121.223 0.171 0.000 2.578 114 L HA 0.251 4.593 4.340 0.003 0.000 0.279 114 L C -0.110 176.926 176.870 0.276 0.000 1.227 114 L CA 1.171 56.028 54.840 0.030 0.000 0.900 114 L CB -0.111 41.711 42.059 -0.396 0.000 1.144 114 L HN 0.836 nan 8.230 nan 0.000 0.496 115 D N 2.996 123.512 120.400 0.193 0.000 2.615 115 D HA 0.857 5.498 4.640 0.003 0.000 0.267 115 D C -1.813 174.615 176.300 0.212 0.000 1.236 115 D CA 0.262 54.441 54.000 0.299 0.000 0.839 115 D CB 2.038 42.922 40.800 0.140 0.000 1.380 115 D HN 0.846 nan 8.370 nan 0.000 0.433 116 A N -0.001 122.931 122.820 0.186 0.000 2.601 116 A HA 0.755 5.076 4.320 0.003 0.000 0.291 116 A C -0.968 176.653 177.584 0.061 0.000 1.075 116 A CA -0.127 51.987 52.037 0.128 0.000 0.671 116 A CB 0.762 19.907 19.000 0.242 0.000 1.277 116 A HN 0.774 nan 8.150 nan 0.000 0.417 117 A N 0.167 123.014 122.820 0.045 0.000 2.386 117 A HA 0.583 4.905 4.320 0.003 0.000 0.246 117 A C 0.865 178.458 177.584 0.016 0.000 1.089 117 A CA 0.317 52.370 52.037 0.025 0.000 0.790 117 A CB -0.104 18.913 19.000 0.029 0.000 1.042 117 A HN 2.365 nan 8.150 nan 0.000 0.497 118 A N 0.902 123.723 122.820 0.002 0.000 3.026 118 A HA 0.475 4.797 4.320 0.003 0.000 0.272 118 A C 0.309 177.897 177.584 0.007 0.000 1.782 118 A CA 0.336 52.367 52.037 -0.009 0.000 1.451 118 A CB -1.631 17.359 19.000 -0.016 0.000 1.081 118 A HN 1.968 nan 8.150 nan 0.000 0.611 119 V N -1.732 118.194 119.914 0.020 0.000 3.141 119 V HA 0.764 4.886 4.120 0.003 0.000 0.312 119 V C -3.100 173.017 176.094 0.040 0.000 1.157 119 V CA -2.822 59.499 62.300 0.035 0.000 1.041 119 V CB 1.281 33.135 31.823 0.051 0.000 1.071 119 V HN 0.305 nan 8.190 nan 0.000 0.441 120 P HA 0.448 nan 4.420 nan 0.000 0.267 120 P C -0.863 176.486 177.300 0.081 0.000 1.209 120 P CA 0.503 63.637 63.100 0.056 0.000 0.763 120 P CB 0.075 31.810 31.700 0.057 0.000 0.816 121 I N 1.706 122.325 120.570 0.082 0.000 2.466 121 I HA 0.333 4.505 4.170 0.003 0.000 0.289 121 I C -0.049 176.135 176.117 0.113 0.000 1.026 121 I CA -0.492 60.876 61.300 0.113 0.000 1.078 121 I CB 2.064 40.141 38.000 0.128 0.000 1.249 121 I HN 0.207 nan 8.210 nan 0.000 0.429 122 S N 7.298 123.084 115.700 0.144 0.000 2.561 122 S HA 0.750 5.221 4.470 0.003 0.000 0.303 122 S C -0.898 173.684 174.600 -0.029 0.000 1.110 122 S CA -0.420 57.868 58.200 0.148 0.000 1.034 122 S CB 0.788 64.181 63.200 0.322 0.000 1.010 122 S HN 0.452 nan 8.310 nan 0.000 0.482 123 I N 4.092 124.613 120.570 -0.082 0.000 2.509 123 I HA 0.508 4.679 4.170 0.003 0.000 0.293 123 I C -0.950 175.051 176.117 -0.194 0.000 1.020 123 I CA -1.049 60.126 61.300 -0.209 0.000 1.088 123 I CB 2.304 40.253 38.000 -0.085 0.000 1.267 123 I HN 0.295 nan 8.210 nan 0.000 0.430 124 V N 4.796 124.540 119.914 -0.285 0.000 2.378 124 V HA 0.404 4.525 4.120 0.003 0.000 0.288 124 V C -0.775 175.240 176.094 -0.130 0.000 1.016 124 V CA -0.529 61.668 62.300 -0.171 0.000 0.840 124 V CB 1.298 33.043 31.823 -0.129 0.000 0.994 124 V HN 0.635 nan 8.190 nan 0.000 0.431 125 H N 2.639 121.563 119.070 -0.244 0.000 2.834 125 H HA 0.832 5.390 4.556 0.003 0.000 0.369 125 H C -0.199 174.956 175.328 -0.287 0.000 1.174 125 H CA -0.028 55.874 56.048 -0.243 0.000 1.165 125 H CB 2.020 31.639 29.762 -0.239 0.000 1.820 125 H HN 0.787 nan 8.280 nan 0.000 0.558 126 A N 2.210 124.623 122.820 -0.678 0.000 2.276 126 A HA 0.196 4.517 4.320 0.003 0.000 0.316 126 A C 0.047 177.489 177.584 -0.236 0.000 1.229 126 A CA -0.677 51.117 52.037 -0.405 0.000 0.851 126 A CB 0.015 18.822 19.000 -0.320 0.000 1.165 126 A HN 0.998 nan 8.150 nan 0.000 0.513 127 W N 0.570 121.736 121.300 -0.224 0.000 2.342 127 W HA -0.159 4.502 4.660 0.002 0.000 0.297 127 W C 1.231 177.530 176.519 -0.366 0.000 1.213 127 W CA 1.243 58.402 57.345 -0.311 0.000 1.251 127 W CB 0.025 29.179 29.460 -0.510 0.000 1.136 127 W HN 0.753 nan 8.180 nan 0.000 0.526 128 H N -0.409 118.782 119.070 0.203 0.000 2.524 128 H HA 0.067 4.625 4.556 0.002 0.000 0.299 128 H C -0.180 175.190 175.328 0.071 0.000 1.074 128 H CA 0.123 56.244 56.048 0.122 0.000 1.115 128 H CB -0.750 29.067 29.762 0.092 0.000 1.522 128 H HN -0.026 nan 8.280 nan 0.000 0.543 129 D N 1.554 122.014 120.400 0.100 0.000 2.412 129 D HA -0.063 4.579 4.640 0.003 0.000 0.257 129 D C 0.812 177.168 176.300 0.092 0.000 1.217 129 D CA 0.359 54.402 54.000 0.072 0.000 0.897 129 D CB 0.931 41.721 40.800 -0.016 0.000 1.132 129 D HN 0.226 nan 8.370 nan 0.000 0.493 130 E N 3.086 123.326 120.200 0.067 0.000 2.435 130 E HA 0.021 4.373 4.350 0.003 0.000 0.195 130 E C 1.695 178.278 176.600 -0.029 0.000 1.029 130 E CA 0.219 56.638 56.400 0.031 0.000 0.865 130 E CB 0.237 29.954 29.700 0.029 0.000 0.833 130 E HN 0.601 nan 8.360 nan 0.000 0.510 131 L N -0.932 120.232 121.223 -0.099 0.000 2.470 131 L HA 0.407 4.748 4.340 0.003 0.000 0.219 131 L C 0.658 177.459 176.870 -0.115 0.000 1.071 131 L CA 0.498 55.230 54.840 -0.180 0.000 0.850 131 L CB 0.554 42.355 42.059 -0.430 0.000 1.040 131 L HN 0.149 nan 8.230 nan 0.000 0.475 132 I N 0.699 121.257 120.570 -0.021 0.000 2.542 132 I HA 0.277 4.448 4.170 0.003 0.000 0.278 132 I C -2.496 173.710 176.117 0.149 0.000 1.069 132 I CA -1.773 59.559 61.300 0.053 0.000 1.100 132 I CB 1.775 39.857 38.000 0.136 0.000 1.204 132 I HN -0.261 nan 8.210 nan 0.000 0.470 133 P HA -0.016 nan 4.420 nan 0.000 0.262 133 P C 0.787 178.150 177.300 0.105 0.000 1.182 133 P CA 0.216 63.374 63.100 0.097 0.000 0.761 133 P CB 1.014 32.744 31.700 0.051 0.000 0.795 134 A N 4.810 127.732 122.820 0.170 0.000 1.948 134 A HA -0.243 4.078 4.320 0.003 0.000 0.220 134 A C 2.156 179.747 177.584 0.011 0.000 1.177 134 A CA 2.262 54.375 52.037 0.127 0.000 0.636 134 A CB -1.615 17.513 19.000 0.215 0.000 0.815 134 A HN 0.557 nan 8.150 nan 0.000 0.449 135 A N -0.133 122.725 122.820 0.063 0.000 1.978 135 A HA -0.217 4.105 4.320 0.003 0.000 0.220 135 A C 1.702 179.288 177.584 0.004 0.000 1.170 135 A CA 2.008 54.071 52.037 0.044 0.000 0.636 135 A CB -0.561 18.473 19.000 0.056 0.000 0.810 135 A HN 0.504 nan 8.150 nan 0.000 0.448 136 D N -0.462 119.925 120.400 -0.023 0.000 2.117 136 D HA -0.074 4.567 4.640 0.003 0.000 0.198 136 D C 2.031 178.302 176.300 -0.048 0.000 0.982 136 D CA 1.379 55.361 54.000 -0.029 0.000 0.828 136 D CB -0.375 40.397 40.800 -0.048 0.000 0.967 136 D HN 0.247 nan 8.370 nan 0.000 0.464 137 V N 1.008 120.814 119.914 -0.180 0.000 2.453 137 V HA -0.148 3.973 4.120 0.003 0.000 0.247 137 V C 2.484 178.539 176.094 -0.065 0.000 1.048 137 V CA 0.802 62.966 62.300 -0.227 0.000 1.049 137 V CB -0.284 31.135 31.823 -0.674 0.000 0.672 137 V HN 0.156 nan 8.190 nan 0.000 0.457 138 I N 0.728 121.249 120.570 -0.082 0.000 2.151 138 I HA -0.301 3.871 4.170 0.003 0.000 0.243 138 I C 2.673 178.803 176.117 0.022 0.000 1.080 138 I CA 1.780 63.063 61.300 -0.027 0.000 1.339 138 I CB -0.555 37.439 38.000 -0.010 0.000 1.039 138 I HN 0.302 nan 8.210 nan 0.000 0.409 139 A N -0.312 122.532 122.820 0.039 0.000 1.902 139 A HA -0.270 4.051 4.320 0.003 0.000 0.217 139 A C 2.101 179.729 177.584 0.074 0.000 1.181 139 A CA 1.463 53.529 52.037 0.047 0.000 0.623 139 A CB -1.200 17.828 19.000 0.048 0.000 0.818 139 A HN 0.652 nan 8.150 nan 0.000 0.443 140 W N 0.574 121.833 121.300 -0.068 0.000 2.355 140 W HA -0.135 4.527 4.660 0.002 0.000 0.309 140 W C 2.484 178.965 176.519 -0.062 0.000 1.206 140 W CA 2.386 59.693 57.345 -0.063 0.000 1.284 140 W CB -0.135 29.280 29.460 -0.075 0.000 1.145 140 W HN 0.349 nan 8.180 nan 0.000 0.502 141 A N -0.331 122.607 122.820 0.196 0.000 1.898 141 A HA -0.267 4.055 4.320 0.003 0.000 0.216 141 A C 1.943 179.479 177.584 -0.080 0.000 1.181 141 A CA 1.883 53.950 52.037 0.051 0.000 0.620 141 A CB -1.106 17.951 19.000 0.094 0.000 0.819 141 A HN 0.538 nan 8.150 nan 0.000 0.442 142 Q N -0.599 119.171 119.800 -0.050 0.000 2.124 142 Q HA -0.124 4.217 4.340 0.003 0.000 0.202 142 Q C 2.086 178.024 176.000 -0.103 0.000 0.977 142 Q CA 1.510 57.277 55.803 -0.059 0.000 0.850 142 Q CB -0.329 28.392 28.738 -0.029 0.000 0.901 142 Q HN 0.626 nan 8.270 nan 0.000 0.429 143 A N 1.166 123.895 122.820 -0.152 0.000 2.067 143 A HA -0.149 4.173 4.320 0.003 0.000 0.219 143 A C 1.653 179.102 177.584 -0.225 0.000 1.158 143 A CA 1.358 53.286 52.037 -0.182 0.000 0.661 143 A CB -0.262 18.612 19.000 -0.210 0.000 0.801 143 A HN 0.516 nan 8.150 nan 0.000 0.452 144 R N -2.231 118.097 120.500 -0.287 0.000 2.596 144 R HA 0.350 4.692 4.340 0.003 0.000 0.369 144 R C 0.053 176.251 176.300 -0.171 0.000 1.042 144 R CA 0.548 56.490 56.100 -0.264 0.000 1.120 144 R CB -0.379 29.676 30.300 -0.408 0.000 1.353 144 R HN 0.053 nan 8.270 nan 0.000 0.564 145 S N 0.197 115.820 115.700 -0.128 0.000 3.549 145 S HA -0.242 4.230 4.470 0.003 0.000 0.366 145 S C 0.505 175.070 174.600 -0.058 0.000 1.012 145 S CA 0.737 58.892 58.200 -0.075 0.000 1.141 145 S CB -1.538 61.629 63.200 -0.054 0.000 0.910 145 S HN 0.735 nan 8.310 nan 0.000 0.471 146 A N 0.977 123.758 122.820 -0.066 0.000 2.407 146 A HA 0.482 4.803 4.320 0.003 0.000 0.248 146 A C 0.657 178.249 177.584 0.013 0.000 1.082 146 A CA -0.239 51.790 52.037 -0.013 0.000 0.785 146 A CB 0.228 19.246 19.000 0.031 0.000 1.020 146 A HN 0.585 nan 8.150 nan 0.000 0.489 147 R N 0.889 121.407 120.500 0.030 0.000 2.449 147 R HA 0.317 4.658 4.340 0.003 0.000 0.296 147 R C -1.177 175.138 176.300 0.026 0.000 1.047 147 R CA -0.062 56.057 56.100 0.032 0.000 1.018 147 R CB 0.066 30.397 30.300 0.051 0.000 0.962 147 R HN 0.569 nan 8.270 nan 0.000 0.428 148 L N 5.878 127.103 121.223 0.003 0.000 2.409 148 L HA 0.433 4.774 4.340 0.003 0.000 0.272 148 L C -1.944 174.897 176.870 -0.050 0.000 0.980 148 L CA -0.822 54.001 54.840 -0.029 0.000 0.826 148 L CB 1.796 43.829 42.059 -0.043 0.000 1.268 148 L HN 0.633 nan 8.230 nan 0.000 0.407 149 L N 5.783 126.966 121.223 -0.066 0.000 2.305 149 L HA 0.644 4.986 4.340 0.003 0.000 0.284 149 L C -1.521 175.236 176.870 -0.188 0.000 1.013 149 L CA -0.133 54.657 54.840 -0.083 0.000 0.819 149 L CB 1.421 43.467 42.059 -0.021 0.000 1.227 149 L HN 0.626 nan 8.230 nan 0.000 0.417 150 L N 6.354 127.395 121.223 -0.303 0.000 2.287 150 L HA 0.685 5.027 4.340 0.003 0.000 0.287 150 L C -0.332 176.257 176.870 -0.469 0.000 1.022 150 L CA -0.757 53.707 54.840 -0.626 0.000 0.814 150 L CB 1.713 43.012 42.059 -1.266 0.000 1.217 150 L HN 0.540 nan 8.230 nan 0.000 0.420 151 V N -1.142 118.510 119.914 -0.437 0.000 2.919 151 V HA 0.503 4.625 4.120 0.003 0.000 0.316 151 V C -0.439 175.557 176.094 -0.162 0.000 1.077 151 V CA -0.842 61.270 62.300 -0.313 0.000 0.977 151 V CB 2.042 33.526 31.823 -0.566 0.000 1.039 151 V HN 0.643 nan 8.190 nan 0.000 0.441 152 D N 2.402 122.788 120.400 -0.024 0.000 2.455 152 D HA 0.391 5.032 4.640 0.003 0.000 0.234 152 D C -0.462 175.931 176.300 0.156 0.000 1.224 152 D CA 0.703 54.822 54.000 0.198 0.000 0.999 152 D CB -0.375 40.574 40.800 0.248 0.000 1.072 152 D HN 0.826 nan 8.370 nan 0.000 0.514 153 D N 0.914 121.416 120.400 0.170 0.000 2.713 153 D HA 0.471 5.113 4.640 0.003 0.000 0.306 153 D C -0.152 176.257 176.300 0.181 0.000 1.299 153 D CA -0.582 53.519 54.000 0.168 0.000 0.823 153 D CB 1.275 42.119 40.800 0.073 0.000 1.353 153 D HN 0.328 nan 8.370 nan 0.000 0.447 154 G N -1.144 107.734 108.800 0.129 0.000 2.671 154 G HA2 0.209 4.170 3.960 0.003 0.000 0.275 154 G HA3 0.209 4.170 3.960 0.003 0.000 0.275 154 G C 0.561 175.482 174.900 0.035 0.000 1.368 154 G CA 0.078 45.245 45.100 0.110 0.000 1.044 154 G HN 0.596 nan 8.290 nan 0.000 0.543 155 H N -0.626 118.420 119.070 -0.041 0.000 2.421 155 H HA -0.001 4.558 4.556 0.004 0.000 0.298 155 H C 2.465 177.761 175.328 -0.054 0.000 1.087 155 H CA 1.669 57.668 56.048 -0.082 0.000 1.330 155 H CB 0.228 29.965 29.762 -0.042 0.000 1.388 155 H HN 0.359 nan 8.280 nan 0.000 0.526 156 R N 0.052 120.516 120.500 -0.060 0.000 2.276 156 R HA 0.079 4.421 4.340 0.003 0.000 0.203 156 R C 0.602 176.852 176.300 -0.085 0.000 1.017 156 R CA 0.720 56.765 56.100 -0.093 0.000 1.010 156 R CB 0.195 30.502 30.300 0.011 0.000 0.900 156 R HN 0.328 nan 8.270 nan 0.000 0.469 157 L N -0.139 121.051 121.223 -0.056 0.000 3.843 157 L HA -0.242 4.099 4.340 0.003 0.000 0.411 157 L C 1.378 178.282 176.870 0.056 0.000 1.205 157 L CA 0.249 55.092 54.840 0.006 0.000 0.945 157 L CB -1.664 40.371 42.059 -0.039 0.000 1.929 157 L HN 0.416 nan 8.230 nan 0.000 0.934 158 G N -0.171 108.658 108.800 0.049 0.000 2.448 158 G HA2 -0.022 3.939 3.960 0.003 0.000 0.219 158 G HA3 -0.022 3.939 3.960 0.003 0.000 0.219 158 G C 1.325 176.236 174.900 0.020 0.000 1.127 158 G CA 0.839 45.957 45.100 0.030 0.000 0.766 158 G HN 0.681 nan 8.290 nan 0.000 0.552 159 A N -0.728 122.122 122.820 0.050 0.000 2.345 159 A HA 0.426 4.748 4.320 0.003 0.000 0.225 159 A C 0.839 178.184 177.584 -0.399 0.000 1.243 159 A CA 0.037 52.020 52.037 -0.090 0.000 0.875 159 A CB 0.023 18.989 19.000 -0.057 0.000 0.929 159 A HN 0.383 nan 8.150 nan 0.000 0.502 160 H N -1.804 117.270 119.070 0.008 0.000 2.651 160 H HA 0.267 4.826 4.556 0.005 0.000 0.241 160 H C 1.064 176.397 175.328 0.009 0.000 1.225 160 H CA -0.138 55.917 56.048 0.011 0.000 0.942 160 H CB 0.512 30.280 29.762 0.009 0.000 1.996 160 H HN 0.106 nan 8.280 nan 0.000 0.600 161 V N 0.115 120.050 119.914 0.035 0.000 2.427 161 V HA -0.264 3.857 4.120 0.003 0.000 0.248 161 V C 2.494 178.608 176.094 0.032 0.000 1.051 161 V CA 2.118 64.436 62.300 0.029 0.000 1.048 161 V CB -0.101 31.724 31.823 0.002 0.000 0.666 161 V HN 0.570 nan 8.190 nan 0.000 0.456 162 Q N 0.111 119.918 119.800 0.011 0.000 2.046 162 Q HA -0.195 4.146 4.340 0.003 0.000 0.200 162 Q C 2.269 178.297 176.000 0.048 0.000 0.975 162 Q CA 1.940 57.752 55.803 0.015 0.000 0.836 162 Q CB -0.266 28.468 28.738 -0.007 0.000 0.896 162 Q HN 0.608 nan 8.270 nan 0.000 0.428 163 A N 0.727 123.596 122.820 0.080 0.000 1.933 163 A HA -0.103 4.219 4.320 0.003 0.000 0.218 163 A C 2.248 179.913 177.584 0.135 0.000 1.175 163 A CA 1.674 53.783 52.037 0.121 0.000 0.628 163 A CB -0.868 18.255 19.000 0.205 0.000 0.814 163 A HN 0.561 nan 8.150 nan 0.000 0.444 164 A N -0.709 122.201 122.820 0.150 0.000 1.898 164 A HA -0.016 4.305 4.320 0.003 0.000 0.216 164 A C 2.429 180.120 177.584 0.178 0.000 1.181 164 A CA 1.884 54.056 52.037 0.225 0.000 0.620 164 A CB -0.820 18.296 19.000 0.193 0.000 0.819 164 A HN 0.435 nan 8.150 nan 0.000 0.442 165 S N -0.351 115.399 115.700 0.084 0.000 2.359 165 S HA -0.182 4.290 4.470 0.003 0.000 0.224 165 S C 2.094 176.705 174.600 0.018 0.000 1.035 165 S CA 1.566 59.787 58.200 0.035 0.000 1.018 165 S CB -0.313 62.899 63.200 0.020 0.000 0.876 165 S HN 0.604 nan 8.310 nan 0.000 0.448 166 R N 0.954 121.472 120.500 0.029 0.000 2.075 166 R HA 0.013 4.355 4.340 0.003 0.000 0.232 166 R C 2.590 178.891 176.300 0.002 0.000 1.126 166 R CA 1.204 57.310 56.100 0.010 0.000 0.963 166 R CB -0.469 29.848 30.300 0.028 0.000 0.858 166 R HN 0.406 nan 8.270 nan 0.000 0.435 167 A N 0.668 123.525 122.820 0.061 0.000 1.902 167 A HA -0.189 4.133 4.320 0.003 0.000 0.217 167 A C 1.912 179.462 177.584 -0.057 0.000 1.181 167 A CA 1.044 53.149 52.037 0.114 0.000 0.623 167 A CB -0.568 18.622 19.000 0.317 0.000 0.818 167 A HN 0.323 nan 8.150 nan 0.000 0.443 168 F N 1.035 120.634 119.950 -0.585 0.000 2.102 168 F HA -0.054 4.472 4.527 -0.001 0.000 0.298 168 F C 2.572 178.068 175.800 -0.507 0.000 1.105 168 F CA 0.905 58.312 58.000 -0.989 0.000 1.239 168 F CB -0.739 37.562 39.000 -1.165 0.000 0.991 168 F HN 0.250 nan 8.300 nan 0.000 0.474 169 A N 0.040 122.641 122.820 -0.364 0.000 1.908 169 A HA -0.243 4.078 4.320 0.003 0.000 0.218 169 A C 2.116 179.536 177.584 -0.274 0.000 1.181 169 A CA 2.009 53.838 52.037 -0.346 0.000 0.627 169 A CB -0.974 17.925 19.000 -0.168 0.000 0.818 169 A HN 0.552 nan 8.150 nan 0.000 0.445 170 E N -0.860 119.238 120.200 -0.170 0.000 2.110 170 E HA -0.184 4.168 4.350 0.003 0.000 0.193 170 E C 1.923 178.455 176.600 -0.113 0.000 0.988 170 E CA 1.208 57.550 56.400 -0.097 0.000 0.804 170 E CB -0.244 29.438 29.700 -0.031 0.000 0.745 170 E HN 0.554 nan 8.360 nan 0.000 0.458 171 L N 0.756 121.874 121.223 -0.175 0.000 2.005 171 L HA -0.139 4.202 4.340 0.003 0.000 0.207 171 L C 2.001 178.719 176.870 -0.254 0.000 1.072 171 L CA 1.578 56.321 54.840 -0.161 0.000 0.744 171 L CB -0.344 41.640 42.059 -0.126 0.000 0.895 171 L HN 0.114 nan 8.230 nan 0.000 0.433 172 L N -0.808 120.106 121.223 -0.514 0.000 2.046 172 L HA -0.242 4.099 4.340 0.003 0.000 0.208 172 L C 2.613 179.437 176.870 -0.078 0.000 1.077 172 L CA 1.462 55.968 54.840 -0.557 0.000 0.747 172 L CB -0.640 40.772 42.059 -1.080 0.000 0.896 172 L HN 0.429 nan 8.230 nan 0.000 0.432 173 Q N -0.537 119.210 119.800 -0.087 0.000 2.364 173 Q HA -0.142 4.199 4.340 0.003 0.000 0.207 173 Q C 2.269 178.287 176.000 0.031 0.000 0.970 173 Q CA 1.526 57.338 55.803 0.015 0.000 0.888 173 Q CB -0.012 28.715 28.738 -0.019 0.000 0.951 173 Q HN 0.586 nan 8.270 nan 0.000 0.469 174 S N -0.758 114.949 115.700 0.011 0.000 2.501 174 S HA 0.086 4.557 4.470 0.003 0.000 0.220 174 S C 0.896 175.528 174.600 0.053 0.000 0.997 174 S CA -0.214 58.000 58.200 0.025 0.000 0.919 174 S CB 0.040 63.246 63.200 0.010 0.000 0.778 174 S HN 0.108 nan 8.310 nan 0.000 0.523 175 L N 0.000 121.281 121.223 0.097 0.000 2.949 175 L HA 0.000 4.342 4.340 0.003 0.000 0.249 175 L CA 0.000 54.921 54.840 0.134 0.000 0.813 175 L CB 0.000 42.201 42.059 0.237 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502