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 2wwq_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.059 0.000 1.302 2 E N 4.522 124.647 120.200 -0.124 0.000 3.311 2 E HA 0.330 4.679 4.350 -0.001 0.000 0.384 2 E C -1.876 174.647 176.600 -0.127 0.000 0.981 2 E CA -0.063 56.276 56.400 -0.102 0.000 0.754 2 E CB 0.380 30.044 29.700 -0.060 0.000 1.369 2 E HN 0.713 nan 8.360 nan 0.000 0.448 3 L N 4.456 125.592 121.223 -0.144 0.000 3.184 3 L HA 0.408 4.747 4.340 -0.001 0.000 0.283 3 L C 0.339 177.166 176.870 -0.073 0.000 1.218 3 L CA -0.132 54.627 54.840 -0.134 0.000 1.028 3 L CB 0.527 42.459 42.059 -0.212 0.000 1.400 3 L HN 0.659 nan 8.230 nan 0.000 0.591 4 V N -1.931 117.947 119.914 -0.060 0.000 3.859 4 V HA -0.305 3.814 4.120 -0.001 0.000 0.548 4 V C -1.081 174.997 176.094 -0.027 0.000 0.687 4 V CA 0.256 62.534 62.300 -0.037 0.000 2.116 4 V CB -0.524 31.283 31.823 -0.027 0.000 2.502 4 V HN 0.178 nan 8.190 nan 0.000 0.523 5 L N -1.287 119.928 121.223 -0.014 0.000 2.654 5 L HA 0.617 4.956 4.340 -0.001 0.000 0.257 5 L C 1.027 177.900 176.870 0.005 0.000 1.093 5 L CA 0.182 55.020 54.840 -0.004 0.000 0.903 5 L CB 1.373 43.427 42.059 -0.009 0.000 1.520 5 L HN 1.050 nan 8.230 nan 0.000 0.402 6 K N -0.405 120.003 120.400 0.013 0.000 2.057 6 K HA -0.062 4.258 4.320 -0.001 0.000 0.207 6 K C -0.115 176.493 176.600 0.013 0.000 1.049 6 K CA 2.279 58.579 56.287 0.022 0.000 0.931 6 K CB 0.156 32.672 32.500 0.027 0.000 0.714 6 K HN 0.656 nan 8.250 nan 0.000 0.440 7 D N -1.997 118.406 120.400 0.006 0.000 2.516 7 D HA 0.188 4.827 4.640 -0.001 0.000 0.241 7 D C -0.288 176.011 176.300 -0.001 0.000 1.246 7 D CA 0.154 54.156 54.000 0.003 0.000 0.808 7 D CB 1.406 42.208 40.800 0.003 0.000 1.147 7 D HN 0.220 nan 8.370 nan 0.000 0.527 8 A N 0.266 123.084 122.820 -0.003 0.000 2.681 8 A HA 0.749 5.068 4.320 -0.001 0.000 0.278 8 A C -1.337 176.241 177.584 -0.010 0.000 1.272 8 A CA -0.426 51.607 52.037 -0.007 0.000 0.750 8 A CB 1.684 20.679 19.000 -0.008 0.000 1.351 8 A HN -0.099 nan 8.150 nan 0.000 0.514 9 Q N -0.268 119.524 119.800 -0.014 0.000 2.271 9 Q HA 0.586 4.925 4.340 -0.001 0.000 0.268 9 Q C -1.287 174.699 176.000 -0.023 0.000 1.021 9 Q CA -0.415 55.377 55.803 -0.019 0.000 0.802 9 Q CB 2.291 31.018 28.738 -0.019 0.000 1.282 9 Q HN 0.985 nan 8.270 nan 0.000 0.431 10 S N 0.183 115.864 115.700 -0.031 0.000 2.615 10 S HA 0.884 5.353 4.470 -0.001 0.000 0.269 10 S C -1.052 173.517 174.600 -0.052 0.000 1.161 10 S CA -0.892 57.288 58.200 -0.034 0.000 0.817 10 S CB 1.301 64.484 63.200 -0.027 0.000 1.131 10 S HN 0.625 nan 8.310 nan 0.000 0.467 11 A N 0.221 123.007 122.820 -0.055 0.000 2.271 11 A HA 0.834 5.153 4.320 -0.001 0.000 0.288 11 A C 0.374 177.916 177.584 -0.072 0.000 1.094 11 A CA -0.782 51.209 52.037 -0.077 0.000 0.828 11 A CB 0.123 19.085 19.000 -0.063 0.000 1.091 11 A HN 0.956 nan 8.150 nan 0.000 0.493 12 L N -0.712 120.452 121.223 -0.098 0.000 2.806 12 L HA 0.125 4.464 4.340 -0.001 0.000 0.242 12 L C 0.390 177.226 176.870 -0.056 0.000 1.068 12 L CA 0.596 55.392 54.840 -0.073 0.000 0.923 12 L CB 0.132 42.134 42.059 -0.095 0.000 1.364 12 L HN 0.828 nan 8.230 nan 0.000 0.511 13 T N 0.737 115.243 114.554 -0.080 0.000 3.803 13 T HA -0.128 4.221 4.350 -0.001 0.000 0.376 13 T C 0.950 175.663 174.700 0.022 0.000 0.761 13 T CA 0.660 62.742 62.100 -0.030 0.000 1.962 13 T CB -1.800 67.062 68.868 -0.010 0.000 1.780 13 T HN 0.308 nan 8.240 nan 0.000 0.771 14 V N -3.448 116.493 119.914 0.045 0.000 3.235 14 V HA 0.409 4.528 4.120 -0.001 0.000 0.259 14 V C 0.989 177.178 176.094 0.159 0.000 1.133 14 V CA 0.938 63.296 62.300 0.096 0.000 1.128 14 V CB 0.390 32.282 31.823 0.116 0.000 0.757 14 V HN 0.585 nan 8.190 nan 0.000 0.469 15 S N -0.570 115.280 115.700 0.251 0.000 2.727 15 S HA 0.695 5.165 4.470 -0.001 0.000 0.278 15 S C -0.540 174.212 174.600 0.253 0.000 1.186 15 S CA -0.139 58.193 58.200 0.220 0.000 0.836 15 S CB 2.277 65.585 63.200 0.179 0.000 1.186 15 S HN 0.371 nan 8.310 nan 0.000 0.499 16 E N 0.327 120.629 120.200 0.170 0.000 3.242 16 E HA 0.177 4.527 4.350 -0.001 0.000 0.122 16 E C -0.103 176.548 176.600 0.085 0.000 0.893 16 E CA 0.506 56.992 56.400 0.145 0.000 1.520 16 E CB -0.325 29.434 29.700 0.097 0.000 1.004 16 E HN 0.673 nan 8.360 nan 0.000 0.373 17 T N -4.754 109.832 114.554 0.055 0.000 3.252 17 T HA 0.194 4.543 4.350 -0.001 0.000 0.295 17 T C 0.933 175.601 174.700 -0.053 0.000 0.897 17 T CA 0.430 62.534 62.100 0.007 0.000 0.905 17 T CB 0.420 69.290 68.868 0.002 0.000 1.202 17 T HN -0.055 nan 8.240 nan 0.000 0.592 18 T N 0.115 114.601 114.554 -0.112 0.000 3.009 18 T HA 0.436 4.786 4.350 -0.001 0.000 0.267 18 T C 0.138 174.500 174.700 -0.563 0.000 0.942 18 T CA -0.176 61.690 62.100 -0.390 0.000 0.883 18 T CB 0.167 68.740 68.868 -0.492 0.000 1.192 18 T HN 0.376 nan 8.240 nan 0.000 0.524 19 F N 0.001 119.964 119.950 0.023 0.000 3.087 19 F HA 0.400 4.927 4.527 -0.001 0.000 0.371 19 F C 1.389 177.202 175.800 0.022 0.000 1.144 19 F CA -0.729 57.284 58.000 0.022 0.000 1.030 19 F CB 1.306 40.316 39.000 0.017 0.000 1.366 19 F HN 0.158 nan 8.300 nan 0.000 0.522 20 G N 0.715 109.614 108.800 0.165 0.000 4.250 20 G HA2 0.265 4.225 3.960 -0.001 0.000 0.295 20 G HA3 0.265 4.225 3.960 -0.001 0.000 0.295 20 G C -0.502 174.438 174.900 0.067 0.000 1.081 20 G CA -0.317 44.845 45.100 0.104 0.000 0.854 20 G HN -0.048 nan 8.290 nan 0.000 0.524 21 R N 1.348 121.880 120.500 0.054 0.000 2.234 21 R HA 0.373 4.713 4.340 -0.001 0.000 0.324 21 R C -0.810 175.531 176.300 0.069 0.000 1.054 21 R CA -0.621 55.497 56.100 0.031 0.000 0.912 21 R CB 0.144 30.439 30.300 -0.009 0.000 1.030 21 R HN -0.013 nan 8.270 nan 0.000 0.455 22 D N 3.065 123.498 120.400 0.055 0.000 2.362 22 D HA 0.091 4.730 4.640 -0.001 0.000 0.242 22 D C -0.865 175.478 176.300 0.070 0.000 1.132 22 D CA 0.287 54.335 54.000 0.080 0.000 0.907 22 D CB 0.382 41.210 40.800 0.047 0.000 1.195 22 D HN 0.368 nan 8.370 nan 0.000 0.429 23 F N 1.892 121.838 119.950 -0.007 0.000 2.444 23 F HA 0.358 4.884 4.527 -0.001 0.000 0.342 23 F C -0.439 175.355 175.800 -0.009 0.000 1.121 23 F CA -0.637 57.357 58.000 -0.010 0.000 0.997 23 F CB 0.784 39.780 39.000 -0.008 0.000 1.130 23 F HN 0.057 nan 8.300 nan 0.000 0.454 24 N N 4.989 123.267 118.700 -0.702 0.000 2.461 24 N HA 0.064 4.803 4.740 -0.001 0.000 0.284 24 N C 0.590 175.684 175.510 -0.693 0.000 1.049 24 N CA -0.348 52.427 53.050 -0.458 0.000 0.889 24 N CB 1.861 40.206 38.487 -0.238 0.000 1.365 24 N HN 0.670 nan 8.380 nan 0.000 0.499 25 E N 2.674 122.643 120.200 -0.386 0.000 2.197 25 E HA -0.261 4.089 4.350 -0.001 0.000 0.205 25 E C 1.598 178.138 176.600 -0.100 0.000 1.029 25 E CA 2.178 58.503 56.400 -0.126 0.000 0.828 25 E CB 0.098 29.823 29.700 0.041 0.000 0.737 25 E HN 0.737 nan 8.360 nan 0.000 0.464 26 A N -0.051 122.714 122.820 -0.092 0.000 1.873 26 A HA -0.134 4.185 4.320 -0.001 0.000 0.215 26 A C 2.173 179.754 177.584 -0.006 0.000 1.186 26 A CA 1.518 53.554 52.037 -0.002 0.000 0.616 26 A CB -0.824 18.160 19.000 -0.025 0.000 0.823 26 A HN 0.380 nan 8.150 nan 0.000 0.442 27 L N 0.297 121.471 121.223 -0.082 0.000 1.989 27 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 27 L C 2.280 179.110 176.870 -0.067 0.000 1.071 27 L CA 2.395 57.185 54.840 -0.083 0.000 0.749 27 L CB -0.924 41.058 42.059 -0.128 0.000 0.890 27 L HN 0.134 nan 8.230 nan 0.000 0.431 28 V N -0.210 119.651 119.914 -0.089 0.000 2.324 28 V HA -0.311 3.808 4.120 -0.001 0.000 0.250 28 V C 1.620 177.745 176.094 0.052 0.000 1.060 28 V CA 1.875 64.157 62.300 -0.030 0.000 1.042 28 V CB -1.292 30.528 31.823 -0.004 0.000 0.650 28 V HN 0.712 nan 8.190 nan 0.000 0.450 29 H N 0.091 119.142 119.070 -0.032 0.000 3.563 29 H HA 0.192 4.747 4.556 -0.001 0.000 0.219 29 H C 0.971 176.292 175.328 -0.012 0.000 1.771 29 H CA 0.932 56.974 56.048 -0.011 0.000 1.458 29 H CB -0.402 29.357 29.762 -0.005 0.000 1.796 29 H HN 0.500 nan 8.280 nan 0.000 0.652 30 Q N 1.051 120.788 119.800 -0.105 0.000 1.885 30 Q HA -0.060 4.280 4.340 -0.001 0.000 0.159 30 Q C 0.886 176.856 176.000 -0.050 0.000 0.688 30 Q CA 0.638 56.361 55.803 -0.134 0.000 0.776 30 Q CB -0.023 28.665 28.738 -0.084 0.000 1.171 30 Q HN 0.388 nan 8.270 nan 0.000 0.355 31 V N 1.696 121.601 119.914 -0.015 0.000 2.379 31 V HA -0.156 3.964 4.120 -0.001 0.000 0.245 31 V C 2.289 178.423 176.094 0.068 0.000 1.044 31 V CA 1.946 64.261 62.300 0.025 0.000 1.036 31 V CB -0.241 31.556 31.823 -0.044 0.000 0.664 31 V HN 0.469 nan 8.190 nan 0.000 0.453 32 V N -2.101 117.841 119.914 0.047 0.000 2.548 32 V HA -0.073 4.046 4.120 -0.001 0.000 0.249 32 V C 2.178 178.326 176.094 0.090 0.000 1.055 32 V CA 1.504 63.852 62.300 0.081 0.000 1.065 32 V CB -0.680 31.187 31.823 0.073 0.000 0.681 32 V HN 0.300 nan 8.190 nan 0.000 0.462 33 V N 1.089 121.024 119.914 0.036 0.000 2.515 33 V HA -0.069 4.050 4.120 -0.001 0.000 0.250 33 V C 3.018 179.124 176.094 0.018 0.000 1.058 33 V CA 1.908 64.210 62.300 0.002 0.000 1.064 33 V CB -1.043 30.730 31.823 -0.083 0.000 0.675 33 V HN 0.631 nan 8.190 nan 0.000 0.461 34 A N -0.924 121.926 122.820 0.049 0.000 1.897 34 A HA -0.193 4.127 4.320 -0.001 0.000 0.215 34 A C 2.147 179.773 177.584 0.069 0.000 1.181 34 A CA 1.564 53.639 52.037 0.062 0.000 0.620 34 A CB -0.715 18.339 19.000 0.090 0.000 0.821 34 A HN 0.571 nan 8.150 nan 0.000 0.443 35 Y N 0.657 120.986 120.300 0.049 0.000 2.181 35 Y HA -0.141 4.408 4.550 -0.001 0.000 0.288 35 Y C 2.676 178.587 175.900 0.019 0.000 1.146 35 Y CA 1.402 59.532 58.100 0.049 0.000 1.164 35 Y CB -0.291 38.209 38.460 0.066 0.000 0.982 35 Y HN 0.335 nan 8.280 nan 0.000 0.515 36 A N 0.388 123.208 122.820 -0.001 0.000 1.883 36 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 36 A C 2.384 179.902 177.584 -0.109 0.000 1.186 36 A CA 2.116 54.118 52.037 -0.058 0.000 0.624 36 A CB -1.554 17.450 19.000 0.006 0.000 0.822 36 A HN 0.588 nan 8.150 nan 0.000 0.444 37 A N -1.040 121.737 122.820 -0.071 0.000 1.969 37 A HA 0.193 4.513 4.320 -0.001 0.000 0.218 37 A C 2.107 179.650 177.584 -0.069 0.000 1.169 37 A CA 1.721 53.726 52.037 -0.053 0.000 0.635 37 A CB -0.893 18.104 19.000 -0.005 0.000 0.810 37 A HN 0.877 nan 8.150 nan 0.000 0.445 38 G N -2.013 106.714 108.800 -0.122 0.000 3.337 38 G HA2 0.405 4.365 3.960 -0.001 0.000 0.246 38 G HA3 0.405 4.365 3.960 -0.001 0.000 0.246 38 G C 0.694 175.464 174.900 -0.217 0.000 1.131 38 G CA 0.766 45.787 45.100 -0.132 0.000 0.773 38 G HN 0.754 nan 8.290 nan 0.000 0.544 39 A N 0.089 122.755 122.820 -0.256 0.000 2.538 39 A HA 0.495 4.815 4.320 -0.001 0.000 0.269 39 A C 0.836 178.336 177.584 -0.140 0.000 1.231 39 A CA -0.434 51.463 52.037 -0.233 0.000 0.948 39 A CB 0.216 19.032 19.000 -0.307 0.000 1.110 39 A HN 0.186 nan 8.150 nan 0.000 0.529 40 R N 1.267 121.698 120.500 -0.116 0.000 2.360 40 R HA 0.318 4.658 4.340 -0.001 0.000 0.318 40 R C -0.887 175.363 176.300 -0.082 0.000 0.950 40 R CA -0.385 55.644 56.100 -0.118 0.000 0.837 40 R CB 0.519 30.721 30.300 -0.163 0.000 1.165 40 R HN 0.454 nan 8.270 nan 0.000 0.458 41 Q N 1.969 121.729 119.800 -0.067 0.000 2.300 41 Q HA 0.058 4.397 4.340 -0.001 0.000 0.280 41 Q C 0.909 176.900 176.000 -0.015 0.000 1.033 41 Q CA 0.449 56.236 55.803 -0.026 0.000 0.903 41 Q CB 1.241 29.966 28.738 -0.021 0.000 1.195 41 Q HN 0.914 nan 8.270 nan 0.000 0.386 42 G N 1.657 110.512 108.800 0.092 0.000 3.088 42 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.217 42 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.217 42 G C 0.356 175.343 174.900 0.146 0.000 1.159 42 G CA -0.153 45.091 45.100 0.240 0.000 0.760 42 G HN 0.602 nan 8.290 nan 0.000 0.550 43 T N -0.114 114.482 114.554 0.069 0.000 3.162 43 T HA 0.593 4.943 4.350 -0.001 0.000 0.316 43 T C 0.286 175.007 174.700 0.035 0.000 1.182 43 T CA -0.699 61.427 62.100 0.044 0.000 1.015 43 T CB 0.960 69.844 68.868 0.027 0.000 1.089 43 T HN 0.167 nan 8.240 nan 0.000 0.646 44 R N 1.345 121.871 120.500 0.043 0.000 2.700 44 R HA 0.804 5.144 4.340 -0.001 0.000 0.253 44 R C 0.852 177.169 176.300 0.028 0.000 1.091 44 R CA -1.056 55.066 56.100 0.037 0.000 1.104 44 R CB 0.934 31.265 30.300 0.051 0.000 1.202 44 R HN 0.608 nan 8.270 nan 0.000 0.532 45 A N 0.725 123.559 122.820 0.023 0.000 2.662 45 A HA 0.167 4.486 4.320 -0.001 0.000 0.234 45 A C -0.177 177.421 177.584 0.024 0.000 1.851 45 A CA 0.208 52.257 52.037 0.020 0.000 0.877 45 A CB -0.123 18.886 19.000 0.016 0.000 1.697 45 A HN 0.773 nan 8.150 nan 0.000 0.700 46 Q N -3.098 116.715 119.800 0.021 0.000 0.407 46 Q HA -0.160 4.179 4.340 -0.001 0.000 0.313 46 Q C -1.091 174.920 176.000 0.019 0.000 1.086 46 Q CA 1.532 57.348 55.803 0.022 0.000 0.270 46 Q CB -0.565 28.190 28.738 0.029 0.000 5.580 46 Q HN 1.030 nan 8.270 nan 0.000 0.313 47 K N -2.043 118.368 120.400 0.017 0.000 2.587 47 K HA 0.615 4.935 4.320 -0.001 0.000 0.276 47 K C -1.039 175.565 176.600 0.008 0.000 0.956 47 K CA -0.271 56.023 56.287 0.012 0.000 0.857 47 K CB 1.293 33.797 32.500 0.008 0.000 1.431 47 K HN 0.705 nan 8.250 nan 0.000 0.420 48 T N -1.712 112.843 114.554 0.002 0.000 2.884 48 T HA 0.350 4.699 4.350 -0.001 0.000 0.277 48 T C 0.907 175.595 174.700 -0.019 0.000 0.976 48 T CA -0.491 61.604 62.100 -0.009 0.000 0.956 48 T CB 1.016 69.879 68.868 -0.008 0.000 1.113 48 T HN 0.815 nan 8.240 nan 0.000 0.554 49 R N -0.161 120.319 120.500 -0.034 0.000 2.307 49 R HA 0.270 4.610 4.340 -0.001 0.000 0.199 49 R C 1.958 178.234 176.300 -0.040 0.000 1.000 49 R CA 0.776 56.852 56.100 -0.041 0.000 1.023 49 R CB -0.646 29.621 30.300 -0.055 0.000 0.908 49 R HN 0.591 nan 8.270 nan 0.000 0.473 50 A N 1.518 124.318 122.820 -0.033 0.000 1.970 50 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 50 A C 1.425 178.996 177.584 -0.021 0.000 1.170 50 A CA 0.796 52.817 52.037 -0.027 0.000 0.645 50 A CB -0.034 18.953 19.000 -0.021 0.000 0.816 50 A HN 0.449 nan 8.150 nan 0.000 0.447 51 E N -0.377 119.813 120.200 -0.017 0.000 2.444 51 E HA 0.200 4.550 4.350 -0.001 0.000 0.191 51 E C -0.090 176.504 176.600 -0.011 0.000 1.041 51 E CA -0.434 55.959 56.400 -0.011 0.000 0.883 51 E CB 0.392 30.089 29.700 -0.004 0.000 1.024 51 E HN 0.305 nan 8.360 nan 0.000 0.470 52 V N 1.411 121.314 119.914 -0.018 0.000 3.096 52 V HA -0.065 4.055 4.120 -0.001 0.000 0.306 52 V C 1.455 177.538 176.094 -0.019 0.000 1.088 52 V CA 1.131 63.420 62.300 -0.019 0.000 1.129 52 V CB 1.519 33.323 31.823 -0.033 0.000 1.014 52 V HN 0.373 nan 8.190 nan 0.000 0.486 53 T N 1.690 116.236 114.554 -0.014 0.000 3.107 53 T HA 0.289 4.639 4.350 -0.001 0.000 0.249 53 T C 0.842 175.530 174.700 -0.020 0.000 1.096 53 T CA 0.344 62.437 62.100 -0.012 0.000 1.012 53 T CB -0.124 68.742 68.868 -0.003 0.000 0.977 53 T HN 0.920 nan 8.240 nan 0.000 0.527 54 G N 0.999 109.779 108.800 -0.033 0.000 2.525 54 G HA2 0.538 4.497 3.960 -0.001 0.000 0.276 54 G HA3 0.538 4.497 3.960 -0.001 0.000 0.276 54 G C -0.599 174.268 174.900 -0.056 0.000 1.388 54 G CA -0.526 44.544 45.100 -0.051 0.000 1.050 54 G HN 0.444 nan 8.290 nan 0.000 0.520 55 S N -3.076 112.579 115.700 -0.076 0.000 2.656 55 S HA 0.539 5.009 4.470 -0.001 0.000 0.273 55 S C 0.654 175.198 174.600 -0.093 0.000 1.168 55 S CA 0.017 58.177 58.200 -0.066 0.000 0.817 55 S CB 1.518 64.689 63.200 -0.047 0.000 1.146 55 S HN 0.972 nan 8.310 nan 0.000 0.475 56 G N 0.046 108.801 108.800 -0.075 0.000 3.042 56 G HA2 0.121 4.080 3.960 -0.001 0.000 0.212 56 G HA3 0.121 4.080 3.960 -0.001 0.000 0.212 56 G C 0.215 175.071 174.900 -0.073 0.000 1.166 56 G CA -0.030 45.023 45.100 -0.079 0.000 0.767 56 G HN 0.474 nan 8.290 nan 0.000 0.546 57 K N 1.214 121.573 120.400 -0.068 0.000 2.448 57 K HA 0.191 4.510 4.320 -0.001 0.000 0.278 57 K C -0.093 176.481 176.600 -0.043 0.000 1.009 57 K CA 0.370 56.633 56.287 -0.041 0.000 0.995 57 K CB 0.296 32.779 32.500 -0.029 0.000 0.917 57 K HN 0.020 nan 8.250 nan 0.000 0.481 58 K N 5.156 125.563 120.400 0.011 0.000 2.292 58 K HA 0.236 4.556 4.320 -0.001 0.000 0.257 58 K C -2.026 174.653 176.600 0.131 0.000 0.940 58 K CA -1.825 54.502 56.287 0.066 0.000 0.811 58 K CB 1.991 34.544 32.500 0.090 0.000 1.120 58 K HN 0.444 nan 8.250 nan 0.000 0.428 59 P HA 0.080 nan 4.420 nan 0.000 0.275 59 P C -1.001 176.477 177.300 0.298 0.000 1.310 59 P CA 0.106 63.327 63.100 0.201 0.000 0.904 59 P CB 0.255 32.077 31.700 0.204 0.000 1.381 60 W N -0.228 121.096 121.300 0.041 0.000 3.031 60 W HA 0.507 5.167 4.660 -0.000 0.000 0.337 60 W C -0.510 176.018 176.519 0.015 0.000 1.187 60 W CA -2.085 55.280 57.345 0.032 0.000 1.166 60 W CB 0.324 29.807 29.460 0.039 0.000 1.437 60 W HN -0.357 nan 8.180 nan 0.000 0.551 61 R N 2.051 122.529 120.500 -0.036 0.000 3.782 61 R HA 0.160 4.499 4.340 -0.001 0.000 0.291 61 R C -0.257 175.764 176.300 -0.464 0.000 1.539 61 R CA -0.340 55.634 56.100 -0.210 0.000 1.345 61 R CB -0.061 30.189 30.300 -0.083 0.000 1.408 61 R HN 0.564 nan 8.270 nan 0.000 0.654 62 Q N 1.186 120.350 119.800 -1.059 0.000 0.459 62 Q HA -0.240 4.099 4.340 -0.001 0.000 0.299 62 Q C -0.981 174.246 176.000 -1.287 0.000 1.085 62 Q CA 1.182 56.122 55.803 -1.437 0.000 0.312 62 Q CB -0.078 28.253 28.738 -0.679 0.000 5.515 62 Q HN 0.526 nan 8.270 nan 0.000 0.317 63 K N 0.284 120.193 120.400 -0.820 0.000 2.380 63 K HA 0.429 4.749 4.320 -0.001 0.000 0.267 63 K C 0.867 177.412 176.600 -0.092 0.000 0.990 63 K CA 0.265 56.446 56.287 -0.177 0.000 0.946 63 K CB 0.418 32.929 32.500 0.019 0.000 0.937 63 K HN 1.213 nan 8.250 nan 0.000 0.491 64 G N -0.087 108.733 108.800 0.033 0.000 2.738 64 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.195 64 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.195 64 G C -0.069 174.882 174.900 0.085 0.000 1.001 64 G CA 0.099 45.218 45.100 0.031 0.000 0.759 64 G HN 0.931 nan 8.290 nan 0.000 0.494 65 T N -1.439 113.216 114.554 0.169 0.000 2.786 65 T HA 0.576 4.926 4.350 -0.001 0.000 0.316 65 T C -0.069 174.794 174.700 0.272 0.000 1.503 65 T CA 0.759 62.969 62.100 0.183 0.000 1.019 65 T CB 1.200 70.177 68.868 0.183 0.000 1.415 65 T HN 1.334 nan 8.240 nan 0.000 0.496 66 G N 1.295 110.193 108.800 0.162 0.000 4.424 66 G HA2 0.208 4.168 3.960 -0.001 0.000 0.287 66 G HA3 0.208 4.168 3.960 -0.001 0.000 0.287 66 G C 0.926 175.826 174.900 -0.001 0.000 1.023 66 G CA 0.057 45.212 45.100 0.093 0.000 0.790 66 G HN 0.787 nan 8.290 nan 0.000 0.468 67 R N -0.055 120.450 120.500 0.008 0.000 2.081 67 R HA 0.410 4.750 4.340 -0.001 0.000 0.235 67 R C 0.943 177.152 176.300 -0.151 0.000 1.131 67 R CA 1.474 57.545 56.100 -0.050 0.000 0.960 67 R CB -0.129 30.174 30.300 0.004 0.000 0.856 67 R HN 0.426 nan 8.270 nan 0.000 0.436 68 A N -0.623 121.995 122.820 -0.337 0.000 2.605 68 A HA 0.494 4.814 4.320 -0.001 0.000 0.294 68 A C -0.328 176.681 177.584 -0.958 0.000 1.062 68 A CA -0.912 50.866 52.037 -0.432 0.000 0.682 68 A CB 1.471 20.308 19.000 -0.271 0.000 1.278 68 A HN 0.042 nan 8.150 nan 0.000 0.410 69 R N 0.466 120.536 120.500 -0.717 0.000 2.299 69 R HA 0.144 4.484 4.340 -0.001 0.000 0.197 69 R C 0.205 176.219 176.300 -0.477 0.000 0.971 69 R CA 0.526 56.189 56.100 -0.729 0.000 1.030 69 R CB -0.194 29.971 30.300 -0.225 0.000 0.932 69 R HN 0.661 nan 8.270 nan 0.000 0.477 70 S N -0.544 114.924 115.700 -0.386 0.000 2.545 70 S HA 0.290 4.760 4.470 -0.001 0.000 0.275 70 S C 1.143 175.692 174.600 -0.085 0.000 1.299 70 S CA -0.243 57.896 58.200 -0.103 0.000 1.048 70 S CB 1.721 64.969 63.200 0.080 0.000 0.938 70 S HN 0.362 nan 8.310 nan 0.000 0.496 71 G N 1.361 110.229 108.800 0.113 0.000 3.088 71 G HA2 0.322 4.282 3.960 -0.001 0.000 0.217 71 G HA3 0.322 4.282 3.960 -0.001 0.000 0.217 71 G C 0.107 175.022 174.900 0.026 0.000 1.159 71 G CA -0.168 45.065 45.100 0.221 0.000 0.760 71 G HN 0.557 nan 8.290 nan 0.000 0.550 72 S N -1.189 114.419 115.700 -0.154 0.000 2.588 72 S HA 0.486 4.955 4.470 -0.001 0.000 0.275 72 S C 0.066 174.182 174.600 -0.807 0.000 1.130 72 S CA -0.675 57.331 58.200 -0.324 0.000 0.855 72 S CB 1.670 64.730 63.200 -0.233 0.000 1.116 72 S HN 0.377 nan 8.310 nan 0.000 0.472 73 I N -0.976 119.082 120.570 -0.853 0.000 4.102 73 I HA 0.389 4.558 4.170 -0.001 0.000 0.325 73 I C 0.625 176.279 176.117 -0.772 0.000 1.471 73 I CA -0.367 60.110 61.300 -1.372 0.000 1.133 73 I CB 0.061 37.595 38.000 -0.777 0.000 1.184 73 I HN 0.522 nan 8.210 nan 0.000 0.451 74 K N 0.666 120.780 120.400 -0.475 0.000 2.399 74 K HA 0.419 4.739 4.320 -0.001 0.000 0.204 74 K C 0.031 176.514 176.600 -0.195 0.000 1.023 74 K CA -0.339 55.797 56.287 -0.251 0.000 1.127 74 K CB 0.195 32.595 32.500 -0.166 0.000 0.856 74 K HN 0.156 nan 8.250 nan 0.000 0.514 75 S N 2.992 118.537 115.700 -0.258 0.000 2.584 75 S HA 0.090 4.559 4.470 -0.001 0.000 0.270 75 S C -1.720 172.899 174.600 0.032 0.000 1.346 75 S CA -0.990 57.168 58.200 -0.071 0.000 1.018 75 S CB 0.709 63.931 63.200 0.038 0.000 0.899 75 S HN 0.225 nan 8.310 nan 0.000 0.542 76 P HA 0.204 nan 4.420 nan 0.000 0.264 76 P C 0.837 178.179 177.300 0.068 0.000 1.259 76 P CA 0.212 63.330 63.100 0.030 0.000 0.841 76 P CB -0.164 31.514 31.700 -0.036 0.000 1.232 77 I N -6.584 114.055 120.570 0.115 0.000 3.793 77 I HA 0.243 4.413 4.170 -0.001 0.000 0.315 77 I C 0.731 176.945 176.117 0.163 0.000 1.275 77 I CA -0.413 60.956 61.300 0.113 0.000 1.214 77 I CB -0.322 37.733 38.000 0.092 0.000 1.018 77 I HN -0.163 nan 8.210 nan 0.000 0.439 78 W N 2.548 123.826 121.300 -0.037 0.000 2.141 78 W HA 0.200 4.859 4.660 -0.001 0.000 0.354 78 W C 1.729 178.233 176.519 -0.026 0.000 1.297 78 W CA -0.690 56.636 57.345 -0.033 0.000 1.380 78 W CB 0.816 30.258 29.460 -0.030 0.000 1.168 78 W HN 0.065 nan 8.180 nan 0.000 0.639 79 R N 0.495 120.981 120.500 -0.023 0.000 2.091 79 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 79 R C 1.929 178.298 176.300 0.115 0.000 1.136 79 R CA 2.214 58.307 56.100 -0.012 0.000 0.959 79 R CB -0.661 29.567 30.300 -0.121 0.000 0.856 79 R HN 0.437 nan 8.270 nan 0.000 0.437 80 S N -0.517 115.343 115.700 0.266 0.000 2.359 80 S HA 0.014 4.484 4.470 -0.001 0.000 0.224 80 S C 1.116 175.790 174.600 0.123 0.000 1.035 80 S CA 1.029 59.340 58.200 0.185 0.000 1.018 80 S CB -0.457 62.856 63.200 0.189 0.000 0.876 80 S HN 0.817 nan 8.310 nan 0.000 0.448 81 G N -0.536 108.355 108.800 0.153 0.000 2.698 81 G HA2 0.224 4.183 3.960 -0.001 0.000 0.225 81 G HA3 0.224 4.183 3.960 -0.001 0.000 0.225 81 G C 0.356 175.290 174.900 0.056 0.000 1.345 81 G CA -0.341 44.816 45.100 0.094 0.000 0.871 81 G HN 1.082 nan 8.290 nan 0.000 0.540 82 G N -3.052 105.763 108.800 0.025 0.000 4.212 82 G HA2 0.576 4.535 3.960 -0.001 0.000 0.199 82 G HA3 0.576 4.535 3.960 -0.001 0.000 0.199 82 G C 0.498 175.389 174.900 -0.016 0.000 0.986 82 G CA 1.472 46.571 45.100 -0.002 0.000 0.985 82 G HN 2.509 nan 8.290 nan 0.000 0.378 83 V N 1.018 120.917 119.914 -0.026 0.000 3.511 83 V HA -0.198 3.921 4.120 -0.001 0.000 0.502 83 V C 1.396 177.433 176.094 -0.095 0.000 0.682 83 V CA 1.493 63.771 62.300 -0.037 0.000 2.051 83 V CB -1.768 30.059 31.823 0.006 0.000 2.482 83 V HN 1.332 nan 8.190 nan 0.000 0.508 84 T N -0.360 114.065 114.554 -0.215 0.000 3.065 84 T HA 0.342 4.691 4.350 -0.001 0.000 0.252 84 T C 0.124 174.417 174.700 -0.678 0.000 1.099 84 T CA 1.212 62.972 62.100 -0.566 0.000 1.063 84 T CB -0.092 68.188 68.868 -0.980 0.000 0.948 84 T HN 0.828 nan 8.240 nan 0.000 0.506 85 F N 1.402 121.359 119.950 0.010 0.000 2.514 85 F HA 0.653 5.179 4.527 -0.001 0.000 0.374 85 F C 0.404 176.210 175.800 0.010 0.000 1.532 85 F CA -1.835 56.170 58.000 0.008 0.000 1.082 85 F CB -0.153 38.851 39.000 0.008 0.000 1.610 85 F HN 0.180 nan 8.300 nan 0.000 0.531 86 A N 0.998 123.892 122.820 0.123 0.000 2.445 86 A HA 0.701 5.020 4.320 -0.001 0.000 0.242 86 A C 0.715 178.347 177.584 0.081 0.000 1.075 86 A CA 0.169 52.252 52.037 0.077 0.000 0.777 86 A CB 0.180 19.202 19.000 0.036 0.000 1.013 86 A HN 0.611 nan 8.150 nan 0.000 0.493 87 A N 2.063 124.924 122.820 0.068 0.000 2.425 87 A HA 0.620 4.939 4.320 -0.001 0.000 0.242 87 A C 0.670 178.283 177.584 0.049 0.000 1.077 87 A CA 0.455 52.528 52.037 0.061 0.000 0.781 87 A CB 0.099 19.133 19.000 0.056 0.000 1.020 87 A HN 1.308 nan 8.150 nan 0.000 0.494 88 R N -0.401 120.128 120.500 0.048 0.000 2.764 88 R HA 0.454 4.794 4.340 -0.001 0.000 0.276 88 R C -3.280 173.046 176.300 0.043 0.000 1.021 88 R CA -1.929 54.193 56.100 0.037 0.000 0.870 88 R CB -0.244 30.073 30.300 0.028 0.000 1.293 88 R HN 0.287 nan 8.270 nan 0.000 0.469 89 P HA -0.144 nan 4.420 nan 0.000 0.255 89 P C -1.213 176.089 177.300 0.003 0.000 1.141 89 P CA 1.087 64.203 63.100 0.027 0.000 0.767 89 P CB 0.224 31.932 31.700 0.013 0.000 0.726 90 Q N 1.562 121.356 119.800 -0.010 0.000 2.456 90 Q HA 0.423 4.763 4.340 -0.001 0.000 0.284 90 Q C -0.950 174.864 176.000 -0.310 0.000 1.061 90 Q CA -0.878 54.825 55.803 -0.167 0.000 0.799 90 Q CB 2.219 30.838 28.738 -0.197 0.000 1.445 90 Q HN 0.311 nan 8.270 nan 0.000 0.411 91 D N -0.563 119.604 120.400 -0.388 0.000 2.277 91 D HA 0.261 4.901 4.640 -0.001 0.000 0.250 91 D C -0.358 175.615 176.300 -0.544 0.000 1.032 91 D CA -0.087 53.747 54.000 -0.277 0.000 0.947 91 D CB 0.728 41.443 40.800 -0.142 0.000 1.159 91 D HN 0.600 nan 8.370 nan 0.000 0.460 92 H N 0.714 119.767 119.070 -0.028 0.000 3.334 92 H HA 0.227 4.782 4.556 -0.001 0.000 0.256 92 H C -0.647 174.659 175.328 -0.036 0.000 1.162 92 H CA -0.393 55.637 56.048 -0.031 0.000 1.030 92 H CB 0.244 29.986 29.762 -0.033 0.000 2.151 92 H HN 0.134 nan 8.280 nan 0.000 0.742 93 S N 2.125 117.846 115.700 0.035 0.000 2.451 93 S HA 0.386 4.856 4.470 -0.001 0.000 0.301 93 S C 0.198 174.797 174.600 -0.002 0.000 1.116 93 S CA -0.732 57.475 58.200 0.011 0.000 1.093 93 S CB 2.538 65.735 63.200 -0.005 0.000 1.017 93 S HN 0.169 nan 8.310 nan 0.000 0.482 94 Q N 1.707 121.508 119.800 0.002 0.000 2.240 94 Q HA 0.414 4.753 4.340 -0.001 0.000 0.260 94 Q C 0.770 176.772 176.000 0.002 0.000 1.018 94 Q CA -0.666 55.137 55.803 0.001 0.000 0.898 94 Q CB 1.556 30.297 28.738 0.006 0.000 1.301 94 Q HN 0.651 nan 8.270 nan 0.000 0.469 95 K N -0.021 120.380 120.400 0.002 0.000 2.035 95 K HA 0.127 4.447 4.320 -0.001 0.000 0.213 95 K C -0.488 176.124 176.600 0.019 0.000 1.027 95 K CA 0.630 56.918 56.287 0.003 0.000 0.950 95 K CB 0.151 32.650 32.500 -0.001 0.000 0.790 95 K HN 0.325 nan 8.250 nan 0.000 0.448 96 V N 2.396 122.327 119.914 0.027 0.000 3.419 96 V HA -0.185 3.935 4.120 -0.001 0.000 0.488 96 V C -1.136 174.993 176.094 0.059 0.000 0.682 96 V CA 0.016 62.349 62.300 0.055 0.000 2.031 96 V CB -1.123 30.761 31.823 0.102 0.000 2.473 96 V HN 0.634 nan 8.190 nan 0.000 0.503 97 N N 5.986 124.716 118.700 0.051 0.000 2.453 97 N HA 0.165 4.904 4.740 -0.001 0.000 0.253 97 N C 1.069 176.631 175.510 0.087 0.000 1.252 97 N CA -0.369 52.710 53.050 0.048 0.000 0.917 97 N CB 0.802 39.307 38.487 0.031 0.000 1.117 97 N HN 0.641 nan 8.380 nan 0.000 0.442 98 K N 1.437 121.876 120.400 0.065 0.000 2.360 98 K HA -0.108 4.212 4.320 -0.001 0.000 0.201 98 K C 0.795 177.457 176.600 0.102 0.000 1.046 98 K CA 1.135 57.474 56.287 0.086 0.000 0.940 98 K CB 0.090 32.612 32.500 0.036 0.000 0.748 98 K HN 0.501 nan 8.250 nan 0.000 0.465 99 K N -0.548 119.890 120.400 0.063 0.000 2.361 99 K HA 0.189 4.508 4.320 -0.001 0.000 0.194 99 K C 1.848 178.461 176.600 0.022 0.000 1.032 99 K CA 0.067 56.376 56.287 0.036 0.000 1.048 99 K CB 0.244 32.754 32.500 0.016 0.000 0.842 99 K HN 0.015 nan 8.250 nan 0.000 0.526 100 M N -0.519 119.103 119.600 0.036 0.000 2.388 100 M HA -0.043 4.436 4.480 -0.001 0.000 0.265 100 M C 1.738 178.030 176.300 -0.013 0.000 1.088 100 M CA 1.247 56.551 55.300 0.008 0.000 1.134 100 M CB -0.061 32.553 32.600 0.023 0.000 1.384 100 M HN 0.104 nan 8.290 nan 0.000 0.447 101 Y N 1.161 121.451 120.300 -0.017 0.000 2.130 101 Y HA -0.120 4.430 4.550 -0.001 0.000 0.287 101 Y C 2.408 178.294 175.900 -0.022 0.000 1.124 101 Y CA 1.717 59.809 58.100 -0.012 0.000 1.118 101 Y CB -0.012 38.447 38.460 -0.003 0.000 0.994 101 Y HN -0.014 nan 8.280 nan 0.000 0.497 102 R N -0.319 120.228 120.500 0.079 0.000 2.080 102 R HA -0.160 4.180 4.340 -0.001 0.000 0.236 102 R C 2.582 178.831 176.300 -0.086 0.000 1.137 102 R CA 1.356 57.455 56.100 -0.002 0.000 0.943 102 R CB -1.239 29.083 30.300 0.036 0.000 0.846 102 R HN 0.529 nan 8.270 nan 0.000 0.431 103 G N 1.042 109.801 108.800 -0.068 0.000 2.556 103 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.220 103 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.220 103 G C 1.558 176.384 174.900 -0.122 0.000 1.156 103 G CA 1.316 46.364 45.100 -0.086 0.000 0.766 103 G HN 0.473 nan 8.290 nan 0.000 0.583 104 A N 0.600 123.322 122.820 -0.165 0.000 1.851 104 A HA 0.109 4.429 4.320 -0.001 0.000 0.216 104 A C 1.825 179.314 177.584 -0.158 0.000 1.195 104 A CA 1.029 52.960 52.037 -0.178 0.000 0.622 104 A CB -0.553 18.313 19.000 -0.224 0.000 0.831 104 A HN 0.375 nan 8.150 nan 0.000 0.444 105 L N -0.634 120.459 121.223 -0.217 0.000 2.544 105 L HA 0.126 4.465 4.340 -0.001 0.000 0.240 105 L C 0.956 177.730 176.870 -0.159 0.000 1.421 105 L CA 0.419 55.155 54.840 -0.173 0.000 1.206 105 L CB -0.371 41.577 42.059 -0.185 0.000 1.463 105 L HN 0.480 nan 8.230 nan 0.000 0.437 106 K N -1.426 118.889 120.400 -0.143 0.000 2.954 106 K HA -0.056 4.264 4.320 -0.001 0.000 0.181 106 K C 1.899 178.433 176.600 -0.109 0.000 2.022 106 K CA 0.709 56.882 56.287 -0.191 0.000 1.440 106 K CB -0.038 32.374 32.500 -0.147 0.000 2.298 106 K HN 0.298 nan 8.250 nan 0.000 0.597 107 S N 0.841 116.523 115.700 -0.030 0.000 2.428 107 S HA 0.001 4.470 4.470 -0.001 0.000 0.230 107 S C 1.831 176.580 174.600 0.248 0.000 1.014 107 S CA 0.801 59.069 58.200 0.113 0.000 0.957 107 S CB -0.165 63.029 63.200 -0.011 0.000 0.784 107 S HN 0.223 nan 8.310 nan 0.000 0.499 108 I N 0.323 120.966 120.570 0.122 0.000 2.703 108 I HA 0.027 4.197 4.170 -0.001 0.000 0.259 108 I C 2.000 178.148 176.117 0.051 0.000 1.151 108 I CA 0.300 61.672 61.300 0.120 0.000 1.470 108 I CB -0.190 37.835 38.000 0.042 0.000 1.112 108 I HN 0.216 nan 8.210 nan 0.000 0.437 109 L N -0.011 121.216 121.223 0.006 0.000 1.976 109 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 109 L C 2.145 179.085 176.870 0.116 0.000 1.071 109 L CA 1.731 56.581 54.840 0.018 0.000 0.746 109 L CB -0.859 41.077 42.059 -0.205 0.000 0.890 109 L HN 0.063 nan 8.230 nan 0.000 0.432 110 S N -1.556 114.191 115.700 0.079 0.000 2.871 110 S HA -0.004 4.465 4.470 -0.001 0.000 0.254 110 S C 1.294 175.956 174.600 0.103 0.000 1.088 110 S CA 0.201 58.488 58.200 0.144 0.000 1.166 110 S CB -0.379 62.883 63.200 0.102 0.000 0.826 110 S HN 0.373 nan 8.310 nan 0.000 0.471 111 E N -0.081 120.143 120.200 0.040 0.000 2.502 111 E HA 0.286 4.635 4.350 -0.001 0.000 0.206 111 E C 1.442 177.995 176.600 -0.078 0.000 0.821 111 E CA 0.183 56.524 56.400 -0.098 0.000 1.354 111 E CB -0.321 29.182 29.700 -0.329 0.000 1.336 111 E HN 0.474 nan 8.360 nan 0.000 0.675 112 L N 0.221 121.437 121.223 -0.011 0.000 2.131 112 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 112 L C 2.130 179.012 176.870 0.020 0.000 1.092 112 L CA 0.796 55.639 54.840 0.004 0.000 0.759 112 L CB -0.346 41.735 42.059 0.037 0.000 0.903 112 L HN 0.051 nan 8.230 nan 0.000 0.435 113 V N 0.009 119.959 119.914 0.060 0.000 2.295 113 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 113 V C 2.483 178.585 176.094 0.013 0.000 1.049 113 V CA 1.789 64.117 62.300 0.046 0.000 1.024 113 V CB -0.585 31.299 31.823 0.102 0.000 0.648 113 V HN 0.423 nan 8.190 nan 0.000 0.447 114 R N -0.199 120.305 120.500 0.005 0.000 2.285 114 R HA -0.086 4.253 4.340 -0.001 0.000 0.213 114 R C 1.601 177.880 176.300 -0.036 0.000 1.068 114 R CA 0.828 56.917 56.100 -0.017 0.000 1.004 114 R CB -0.145 30.137 30.300 -0.031 0.000 0.873 114 R HN 0.613 nan 8.270 nan 0.000 0.467 115 Q N 0.440 120.215 119.800 -0.042 0.000 2.155 115 Q HA 0.060 4.400 4.340 -0.001 0.000 0.220 115 Q C -1.117 174.865 176.000 -0.031 0.000 0.819 115 Q CA -0.347 55.429 55.803 -0.046 0.000 1.032 115 Q CB 0.778 29.476 28.738 -0.066 0.000 1.151 115 Q HN 0.226 nan 8.270 nan 0.000 0.487 116 D N 2.484 122.870 120.400 -0.022 0.000 3.651 116 D HA -0.230 4.409 4.640 -0.001 0.000 0.191 116 D C 0.398 176.687 176.300 -0.019 0.000 1.196 116 D CA 0.882 54.870 54.000 -0.019 0.000 0.897 116 D CB -0.230 40.558 40.800 -0.021 0.000 0.872 116 D HN 0.499 nan 8.370 nan 0.000 0.441 117 R N 0.315 120.806 120.500 -0.015 0.000 2.395 117 R HA 0.179 4.519 4.340 -0.001 0.000 0.280 117 R C -0.617 175.678 176.300 -0.008 0.000 0.742 117 R CA -0.644 55.447 56.100 -0.014 0.000 0.969 117 R CB 0.017 30.309 30.300 -0.014 0.000 1.679 117 R HN 0.319 nan 8.270 nan 0.000 0.480 118 L N 2.408 123.628 121.223 -0.004 0.000 2.296 118 L HA 0.582 4.921 4.340 -0.001 0.000 0.286 118 L C -0.980 175.883 176.870 -0.012 0.000 1.023 118 L CA -1.094 53.749 54.840 0.006 0.000 0.812 118 L CB 1.454 43.534 42.059 0.034 0.000 1.223 118 L HN 0.056 nan 8.230 nan 0.000 0.421 119 I N 5.754 126.316 120.570 -0.014 0.000 2.466 119 I HA 0.345 4.515 4.170 -0.001 0.000 0.289 119 I C -0.512 175.604 176.117 -0.002 0.000 1.026 119 I CA -0.636 60.651 61.300 -0.021 0.000 1.078 119 I CB 1.891 39.865 38.000 -0.043 0.000 1.249 119 I HN 0.162 nan 8.210 nan 0.000 0.429 120 V N 6.952 126.874 119.914 0.013 0.000 2.350 120 V HA 0.569 4.688 4.120 -0.001 0.000 0.285 120 V C -0.167 175.966 176.094 0.065 0.000 1.014 120 V CA -0.590 61.741 62.300 0.051 0.000 0.831 120 V CB 2.051 33.892 31.823 0.030 0.000 1.000 120 V HN 0.551 nan 8.190 nan 0.000 0.433 121 V N 2.167 122.160 119.914 0.132 0.000 2.925 121 V HA 0.755 4.875 4.120 -0.001 0.000 0.311 121 V C -0.686 175.588 176.094 0.299 0.000 1.104 121 V CA -0.793 61.602 62.300 0.158 0.000 0.954 121 V CB 2.172 34.066 31.823 0.119 0.000 1.022 121 V HN 0.763 nan 8.190 nan 0.000 0.427 122 E N 1.427 121.742 120.200 0.192 0.000 2.264 122 E HA 0.563 4.912 4.350 -0.001 0.000 0.260 122 E C -0.994 175.643 176.600 0.061 0.000 0.961 122 E CA -1.156 55.301 56.400 0.095 0.000 0.834 122 E CB 1.521 31.230 29.700 0.016 0.000 1.230 122 E HN 0.709 nan 8.360 nan 0.000 0.412 123 K N 0.795 121.115 120.400 -0.133 0.000 3.148 123 K HA -0.195 4.124 4.320 -0.001 0.000 0.267 123 K C 0.151 176.734 176.600 -0.028 0.000 0.996 123 K CA 0.558 56.768 56.287 -0.128 0.000 0.737 123 K CB -1.678 30.789 32.500 -0.055 0.000 1.308 123 K HN 0.518 nan 8.250 nan 0.000 0.470 124 F N -1.887 118.062 119.950 -0.002 0.000 2.732 124 F HA 0.248 4.774 4.527 -0.001 0.000 0.303 124 F C 0.607 176.404 175.800 -0.005 0.000 1.110 124 F CA -0.826 57.172 58.000 -0.003 0.000 1.355 124 F CB 0.294 39.294 39.000 -0.000 0.000 1.081 124 F HN -0.169 nan 8.300 nan 0.000 0.565 125 S N 1.016 116.661 115.700 -0.092 0.000 2.585 125 S HA 0.372 4.841 4.470 -0.001 0.000 0.273 125 S C -0.210 174.384 174.600 -0.010 0.000 1.339 125 S CA -0.570 57.589 58.200 -0.068 0.000 1.028 125 S CB 1.928 65.044 63.200 -0.140 0.000 0.906 125 S HN 0.232 nan 8.310 nan 0.000 0.528 126 V N 2.105 122.015 119.914 -0.007 0.000 2.628 126 V HA 0.362 4.481 4.120 -0.001 0.000 0.306 126 V C 0.274 176.353 176.094 -0.025 0.000 1.045 126 V CA -0.561 61.739 62.300 -0.000 0.000 0.905 126 V CB 1.812 33.647 31.823 0.020 0.000 0.997 126 V HN 0.901 nan 8.190 nan 0.000 0.436 127 E N 3.979 124.168 120.200 -0.018 0.000 2.152 127 E HA 0.336 4.686 4.350 -0.001 0.000 0.192 127 E C 0.386 176.972 176.600 -0.023 0.000 0.983 127 E CA 1.248 57.634 56.400 -0.023 0.000 0.818 127 E CB 0.152 29.843 29.700 -0.015 0.000 0.758 127 E HN 0.878 nan 8.360 nan 0.000 0.467 128 A N 0.398 123.208 122.820 -0.016 0.000 2.574 128 A HA 0.490 4.809 4.320 -0.001 0.000 0.297 128 A C -2.734 174.844 177.584 -0.009 0.000 1.062 128 A CA -1.600 50.429 52.037 -0.014 0.000 0.686 128 A CB 0.966 19.961 19.000 -0.009 0.000 1.285 128 A HN -0.136 nan 8.150 nan 0.000 0.403 129 P HA 0.278 nan 4.420 nan 0.000 0.261 129 P C -0.791 176.512 177.300 0.004 0.000 1.203 129 P CA 0.527 63.628 63.100 0.002 0.000 0.767 129 P CB 0.314 32.016 31.700 0.003 0.000 0.785 130 K N 2.228 122.632 120.400 0.007 0.000 2.581 130 K HA 0.097 4.416 4.320 -0.001 0.000 0.298 130 K C 0.281 176.886 176.600 0.008 0.000 1.171 130 K CA -0.260 56.031 56.287 0.006 0.000 1.106 130 K CB -0.262 32.240 32.500 0.004 0.000 1.413 130 K HN 0.378 nan 8.250 nan 0.000 0.436 131 T N -0.034 114.525 114.554 0.008 0.000 3.107 131 T HA 0.113 4.463 4.350 -0.001 0.000 0.249 131 T C 1.118 175.819 174.700 0.001 0.000 1.096 131 T CA -0.126 61.978 62.100 0.007 0.000 1.012 131 T CB 0.122 68.994 68.868 0.007 0.000 0.977 131 T HN 0.363 nan 8.240 nan 0.000 0.527 132 K N 1.360 121.761 120.400 0.001 0.000 2.288 132 K HA 0.224 4.544 4.320 -0.001 0.000 0.201 132 K C 1.948 178.548 176.600 -0.000 0.000 1.048 132 K CA 0.541 56.827 56.287 -0.001 0.000 0.956 132 K CB -0.432 32.068 32.500 -0.000 0.000 0.746 132 K HN 0.471 nan 8.250 nan 0.000 0.461 133 L N 0.215 121.440 121.223 0.003 0.000 2.109 133 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 133 L C 2.284 179.160 176.870 0.011 0.000 1.086 133 L CA 0.582 55.426 54.840 0.007 0.000 0.760 133 L CB -0.513 41.551 42.059 0.009 0.000 0.910 133 L HN 0.032 nan 8.230 nan 0.000 0.437 134 L N -0.227 121.003 121.223 0.011 0.000 2.610 134 L HA 0.067 4.406 4.340 -0.001 0.000 0.232 134 L C 2.320 179.182 176.870 -0.013 0.000 1.149 134 L CA 0.635 55.482 54.840 0.011 0.000 0.872 134 L CB -0.121 41.947 42.059 0.016 0.000 0.992 134 L HN 0.148 nan 8.230 nan 0.000 0.447 135 A N 0.327 123.139 122.820 -0.014 0.000 1.850 135 A HA -0.157 4.162 4.320 -0.001 0.000 0.212 135 A C 2.189 179.758 177.584 -0.025 0.000 1.208 135 A CA 1.008 53.030 52.037 -0.026 0.000 0.609 135 A CB -0.585 18.403 19.000 -0.020 0.000 0.860 135 A HN 0.662 nan 8.150 nan 0.000 0.448 136 Q N -0.617 119.175 119.800 -0.014 0.000 2.135 136 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 136 Q C 1.691 177.686 176.000 -0.009 0.000 0.981 136 Q CA 1.542 57.339 55.803 -0.010 0.000 0.856 136 Q CB -0.349 28.387 28.738 -0.004 0.000 0.902 136 Q HN 0.318 nan 8.270 nan 0.000 0.425 137 K N 0.947 121.346 120.400 -0.001 0.000 2.089 137 K HA -0.138 4.182 4.320 -0.001 0.000 0.210 137 K C 2.122 178.707 176.600 -0.025 0.000 1.048 137 K CA 1.529 57.821 56.287 0.008 0.000 0.926 137 K CB -0.344 32.178 32.500 0.036 0.000 0.714 137 K HN 0.397 nan 8.250 nan 0.000 0.448 138 L N 0.453 121.646 121.223 -0.049 0.000 2.049 138 L HA -0.097 4.242 4.340 -0.001 0.000 0.203 138 L C 2.462 179.298 176.870 -0.057 0.000 1.074 138 L CA 0.979 55.773 54.840 -0.076 0.000 0.749 138 L CB -0.524 41.475 42.059 -0.099 0.000 0.907 138 L HN 0.081 nan 8.230 nan 0.000 0.439 139 K N 0.444 120.817 120.400 -0.045 0.000 2.034 139 K HA -0.219 4.101 4.320 -0.001 0.000 0.214 139 K C 1.716 178.300 176.600 -0.027 0.000 1.051 139 K CA 1.923 58.189 56.287 -0.035 0.000 0.931 139 K CB -0.317 32.165 32.500 -0.029 0.000 0.715 139 K HN 0.310 nan 8.250 nan 0.000 0.446 140 D N 0.200 120.588 120.400 -0.020 0.000 2.264 140 D HA -0.102 4.537 4.640 -0.001 0.000 0.208 140 D C 1.474 177.765 176.300 -0.015 0.000 0.966 140 D CA 1.152 55.144 54.000 -0.014 0.000 0.864 140 D CB 0.078 40.873 40.800 -0.007 0.000 0.933 140 D HN 0.289 nan 8.370 nan 0.000 0.499 141 M N -0.380 119.207 119.600 -0.022 0.000 2.431 141 M HA 0.253 4.732 4.480 -0.001 0.000 0.237 141 M C 0.430 176.711 176.300 -0.032 0.000 1.130 141 M CA -0.080 55.205 55.300 -0.025 0.000 1.002 141 M CB 0.765 33.347 32.600 -0.030 0.000 1.524 141 M HN -0.109 nan 8.290 nan 0.000 0.482 142 A N 1.584 124.385 122.820 -0.032 0.000 2.578 142 A HA -0.157 4.162 4.320 -0.001 0.000 0.298 142 A C -0.464 177.095 177.584 -0.041 0.000 1.472 142 A CA 0.554 52.572 52.037 -0.032 0.000 0.734 142 A CB -2.239 16.746 19.000 -0.025 0.000 1.091 142 A HN 0.534 nan 8.150 nan 0.000 0.426 143 L N -0.353 120.837 121.223 -0.055 0.000 2.354 143 L HA 0.870 5.209 4.340 -0.001 0.000 0.269 143 L C 0.325 177.149 176.870 -0.077 0.000 1.005 143 L CA -0.531 54.267 54.840 -0.069 0.000 0.819 143 L CB 2.073 44.077 42.059 -0.092 0.000 1.311 143 L HN 0.777 nan 8.230 nan 0.000 0.423 144 E N -0.265 119.886 120.200 -0.082 0.000 2.445 144 E HA 0.413 4.762 4.350 -0.001 0.000 0.279 144 E C -1.645 174.891 176.600 -0.106 0.000 1.018 144 E CA -0.950 55.387 56.400 -0.105 0.000 0.816 144 E CB 1.926 31.569 29.700 -0.094 0.000 1.356 144 E HN 0.532 nan 8.360 nan 0.000 0.462 145 D N -0.690 119.615 120.400 -0.159 0.000 3.241 145 D HA -0.087 4.553 4.640 -0.001 0.000 0.248 145 D C -0.615 175.594 176.300 -0.152 0.000 1.093 145 D CA 1.288 55.194 54.000 -0.157 0.000 0.940 145 D CB -1.140 39.662 40.800 0.004 0.000 0.980 145 D HN 0.654 nan 8.370 nan 0.000 0.421 146 V N -2.305 117.410 119.914 -0.331 0.000 3.155 146 V HA 0.768 4.888 4.120 -0.001 0.000 0.313 146 V C 0.465 176.412 176.094 -0.244 0.000 1.162 146 V CA -0.906 61.263 62.300 -0.219 0.000 1.048 146 V CB 1.985 33.678 31.823 -0.217 0.000 1.092 146 V HN 0.116 nan 8.190 nan 0.000 0.447 147 L N 1.028 122.201 121.223 -0.084 0.000 2.624 147 L HA 0.521 4.861 4.340 -0.001 0.000 0.222 147 L C 1.226 178.091 176.870 -0.009 0.000 1.046 147 L CA 1.010 55.870 54.840 0.035 0.000 0.872 147 L CB 0.055 42.170 42.059 0.093 0.000 1.190 147 L HN 0.912 nan 8.230 nan 0.000 0.487 148 I N -0.753 119.767 120.570 -0.084 0.000 6.679 148 I HA -0.285 3.884 4.170 -0.001 0.000 0.126 148 I C -0.194 176.003 176.117 0.133 0.000 1.811 148 I CA 0.156 61.398 61.300 -0.097 0.000 2.117 148 I CB -1.637 36.280 38.000 -0.138 0.000 3.492 148 I HN 0.196 nan 8.210 nan 0.000 0.193 149 I N 2.657 123.302 120.570 0.125 0.000 2.322 149 I HA 0.510 4.680 4.170 -0.001 0.000 0.292 149 I C 0.319 176.587 176.117 0.251 0.000 1.060 149 I CA 0.374 61.772 61.300 0.164 0.000 1.309 149 I CB 0.998 39.060 38.000 0.104 0.000 1.415 149 I HN 0.463 nan 8.210 nan 0.000 0.492 150 T N 3.660 118.363 114.554 0.248 0.000 2.923 150 T HA 0.424 4.774 4.350 -0.001 0.000 0.311 150 T C 0.798 175.591 174.700 0.156 0.000 1.183 150 T CA -0.038 62.188 62.100 0.210 0.000 1.020 150 T CB 1.537 70.525 68.868 0.201 0.000 1.165 150 T HN 0.673 nan 8.240 nan 0.000 0.482 151 G N 1.594 110.462 108.800 0.113 0.000 2.484 151 G HA2 0.079 4.038 3.960 -0.001 0.000 0.218 151 G HA3 0.079 4.038 3.960 -0.001 0.000 0.218 151 G C 0.394 175.358 174.900 0.106 0.000 1.130 151 G CA 0.303 45.462 45.100 0.098 0.000 0.784 151 G HN 0.753 nan 8.290 nan 0.000 0.543 152 E N -0.549 119.699 120.200 0.080 0.000 2.422 152 E HA 0.231 4.581 4.350 -0.001 0.000 0.260 152 E C -0.966 175.684 176.600 0.083 0.000 1.108 152 E CA -0.477 55.947 56.400 0.040 0.000 0.943 152 E CB 1.434 31.108 29.700 -0.043 0.000 0.961 152 E HN 0.063 nan 8.360 nan 0.000 0.443 153 L N 2.584 123.815 121.223 0.013 0.000 2.301 153 L HA 0.295 4.635 4.340 -0.001 0.000 0.278 153 L C -1.280 175.476 176.870 -0.190 0.000 1.022 153 L CA -0.073 54.746 54.840 -0.035 0.000 0.854 153 L CB 0.755 42.807 42.059 -0.013 0.000 1.226 153 L HN 0.425 nan 8.230 nan 0.000 0.429 154 D N 1.948 122.121 120.400 -0.378 0.000 2.788 154 D HA 0.264 4.903 4.640 -0.001 0.000 0.247 154 D C 0.289 176.161 176.300 -0.714 0.000 1.236 154 D CA -0.195 53.579 54.000 -0.377 0.000 0.898 154 D CB 1.461 42.127 40.800 -0.223 0.000 1.401 154 D HN 0.598 nan 8.370 nan 0.000 0.549 155 E N 1.690 121.552 120.200 -0.564 0.000 2.371 155 E HA -0.027 4.322 4.350 -0.001 0.000 0.194 155 E C 0.917 177.353 176.600 -0.273 0.000 1.012 155 E CA 0.189 56.251 56.400 -0.564 0.000 0.860 155 E CB 0.226 29.770 29.700 -0.259 0.000 0.811 155 E HN 0.416 nan 8.360 nan 0.000 0.502 156 N N 0.695 119.280 118.700 -0.192 0.000 2.409 156 N HA -0.093 4.646 4.740 -0.001 0.000 0.179 156 N C 1.663 177.145 175.510 -0.047 0.000 1.032 156 N CA 0.512 53.510 53.050 -0.085 0.000 0.898 156 N CB 0.071 38.521 38.487 -0.061 0.000 0.971 156 N HN 0.132 nan 8.380 nan 0.000 0.441 157 L N 0.011 121.178 121.223 -0.092 0.000 2.131 157 L HA 0.073 4.412 4.340 -0.001 0.000 0.206 157 L C 1.601 178.577 176.870 0.177 0.000 1.087 157 L CA 1.106 55.964 54.840 0.030 0.000 0.767 157 L CB -0.380 41.707 42.059 0.047 0.000 0.917 157 L HN -0.093 nan 8.230 nan 0.000 0.441 158 F N -0.733 119.245 119.950 0.047 0.000 2.186 158 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 158 F C 2.312 178.135 175.800 0.038 0.000 1.090 158 F CA 0.871 58.898 58.000 0.045 0.000 1.307 158 F CB -1.195 37.830 39.000 0.041 0.000 1.019 158 F HN 0.025 nan 8.300 nan 0.000 0.489 159 L N -0.497 120.851 121.223 0.209 0.000 2.044 159 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 159 L C 2.591 179.516 176.870 0.091 0.000 1.075 159 L CA 1.199 56.114 54.840 0.125 0.000 0.747 159 L CB -0.823 41.277 42.059 0.068 0.000 0.903 159 L HN 0.084 nan 8.230 nan 0.000 0.435 160 A N -0.476 122.389 122.820 0.075 0.000 2.119 160 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 160 A C 2.355 179.969 177.584 0.051 0.000 1.153 160 A CA 1.288 53.356 52.037 0.053 0.000 0.692 160 A CB -0.419 18.606 19.000 0.042 0.000 0.799 160 A HN 0.401 nan 8.150 nan 0.000 0.458 161 A N -0.462 122.402 122.820 0.074 0.000 2.021 161 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 161 A C 2.116 179.727 177.584 0.044 0.000 1.163 161 A CA 0.661 52.730 52.037 0.053 0.000 0.676 161 A CB -0.298 18.753 19.000 0.085 0.000 0.818 161 A HN 0.342 nan 8.150 nan 0.000 0.453 162 R N 0.843 121.384 120.500 0.068 0.000 2.091 162 R HA -0.045 4.294 4.340 -0.001 0.000 0.238 162 R C 0.209 176.543 176.300 0.056 0.000 1.136 162 R CA 0.709 56.849 56.100 0.067 0.000 0.959 162 R CB -1.039 29.304 30.300 0.071 0.000 0.856 162 R HN 0.640 nan 8.270 nan 0.000 0.437 163 N N 0.670 119.396 118.700 0.044 0.000 2.530 163 N HA 0.150 4.890 4.740 -0.001 0.000 0.277 163 N C -0.652 174.868 175.510 0.016 0.000 1.168 163 N CA -0.458 52.616 53.050 0.040 0.000 0.979 163 N CB 0.659 39.166 38.487 0.033 0.000 1.141 163 N HN -0.127 nan 8.380 nan 0.000 0.459 164 L N 2.244 123.480 121.223 0.023 0.000 2.492 164 L HA -0.189 4.151 4.340 -0.001 0.000 0.539 164 L C 0.200 177.044 176.870 -0.044 0.000 1.002 164 L CA 0.645 55.462 54.840 -0.039 0.000 1.255 164 L CB -0.703 41.282 42.059 -0.124 0.000 1.655 164 L HN 0.850 nan 8.230 nan 0.000 0.843 165 H N 1.888 120.960 119.070 0.003 0.000 2.555 165 H HA 0.366 4.922 4.556 -0.001 0.000 0.283 165 H C 0.396 175.761 175.328 0.061 0.000 1.037 165 H CA 0.243 56.323 56.048 0.054 0.000 1.169 165 H CB 0.205 30.009 29.762 0.071 0.000 1.375 165 H HN 0.384 nan 8.280 nan 0.000 0.582 166 K N 1.383 121.539 120.400 -0.406 0.000 2.832 166 K HA 0.378 4.698 4.320 -0.001 0.000 0.211 166 K C -0.831 175.196 176.600 -0.956 0.000 1.112 166 K CA -0.331 55.647 56.287 -0.515 0.000 1.108 166 K CB 0.882 33.131 32.500 -0.419 0.000 0.899 166 K HN 0.291 nan 8.250 nan 0.000 0.464 167 V N -0.758 118.617 119.914 -0.898 0.000 3.002 167 V HA 0.302 4.421 4.120 -0.001 0.000 0.259 167 V C -2.161 173.796 176.094 -0.228 0.000 1.748 167 V CA -0.713 61.151 62.300 -0.727 0.000 0.954 167 V CB 2.192 33.774 31.823 -0.401 0.000 1.323 167 V HN 0.238 nan 8.190 nan 0.000 0.458 168 D N 1.972 122.369 120.400 -0.004 0.000 2.677 168 D HA 0.505 5.145 4.640 -0.001 0.000 0.298 168 D C -1.211 175.143 176.300 0.091 0.000 1.250 168 D CA -0.248 53.825 54.000 0.123 0.000 0.888 168 D CB 2.513 43.463 40.800 0.251 0.000 1.397 168 D HN 0.511 nan 8.370 nan 0.000 0.461 169 V N 1.976 121.931 119.914 0.069 0.000 2.455 169 V HA 0.386 4.506 4.120 -0.001 0.000 0.273 169 V C 0.348 176.431 176.094 -0.018 0.000 1.045 169 V CA -0.011 62.296 62.300 0.013 0.000 0.976 169 V CB 0.601 32.381 31.823 -0.071 0.000 0.993 169 V HN 0.289 nan 8.190 nan 0.000 0.475 170 R N 2.883 123.381 120.500 -0.003 0.000 2.771 170 R HA 0.631 4.970 4.340 -0.001 0.000 0.274 170 R C -1.307 174.993 176.300 -0.001 0.000 0.987 170 R CA -0.796 55.307 56.100 0.006 0.000 0.908 170 R CB 2.697 33.035 30.300 0.063 0.000 1.213 170 R HN 0.860 nan 8.270 nan 0.000 0.468 171 D N -0.601 119.793 120.400 -0.009 0.000 2.552 171 D HA 0.506 5.146 4.640 -0.001 0.000 0.239 171 D C 0.307 176.632 176.300 0.040 0.000 1.139 171 D CA -0.415 53.592 54.000 0.012 0.000 0.914 171 D CB 1.934 42.706 40.800 -0.047 0.000 1.461 171 D HN 0.411 nan 8.370 nan 0.000 0.462 172 A N 0.383 123.242 122.820 0.064 0.000 1.930 172 A HA -0.004 4.315 4.320 -0.001 0.000 0.215 172 A C 1.708 179.324 177.584 0.052 0.000 1.176 172 A CA 1.678 53.755 52.037 0.067 0.000 0.632 172 A CB -0.622 18.424 19.000 0.075 0.000 0.819 172 A HN 0.631 nan 8.150 nan 0.000 0.445 173 T N -0.571 114.009 114.554 0.044 0.000 3.055 173 T HA 0.099 4.449 4.350 -0.001 0.000 0.265 173 T C 1.573 176.290 174.700 0.028 0.000 1.111 173 T CA 0.937 63.059 62.100 0.036 0.000 1.118 173 T CB -0.079 68.808 68.868 0.031 0.000 0.909 173 T HN 0.484 nan 8.240 nan 0.000 0.501 174 G N 0.590 109.401 108.800 0.019 0.000 3.088 174 G HA2 0.292 4.251 3.960 -0.001 0.000 0.217 174 G HA3 0.292 4.251 3.960 -0.001 0.000 0.217 174 G C 0.439 175.352 174.900 0.022 0.000 1.159 174 G CA -0.543 44.565 45.100 0.012 0.000 0.760 174 G HN 0.513 nan 8.290 nan 0.000 0.550 175 I N 1.581 122.173 120.570 0.038 0.000 2.815 175 I HA 0.239 4.408 4.170 -0.001 0.000 0.291 175 I C -0.095 176.049 176.117 0.044 0.000 1.209 175 I CA 0.090 61.406 61.300 0.027 0.000 1.431 175 I CB 0.714 38.738 38.000 0.040 0.000 1.351 175 I HN 0.392 nan 8.210 nan 0.000 0.585 176 D N 5.880 126.237 120.400 -0.071 0.000 2.599 176 D HA 0.445 5.084 4.640 -0.001 0.000 0.252 176 D C -2.577 173.587 176.300 -0.228 0.000 1.232 176 D CA -1.185 52.717 54.000 -0.163 0.000 0.819 176 D CB 1.775 42.275 40.800 -0.501 0.000 1.401 176 D HN 0.087 nan 8.370 nan 0.000 0.429 177 P HA -0.115 nan 4.420 nan 0.000 0.212 177 P C 1.573 178.781 177.300 -0.152 0.000 1.180 177 P CA 0.954 63.948 63.100 -0.176 0.000 0.906 177 P CB 0.059 31.675 31.700 -0.139 0.000 0.782 178 V N -0.201 119.609 119.914 -0.173 0.000 2.392 178 V HA -0.244 3.876 4.120 -0.001 0.000 0.249 178 V C 2.349 178.342 176.094 -0.168 0.000 1.059 178 V CA 2.382 64.613 62.300 -0.115 0.000 1.051 178 V CB -1.598 30.206 31.823 -0.033 0.000 0.658 178 V HN 0.140 nan 8.190 nan 0.000 0.455 179 S N -0.129 115.443 115.700 -0.213 0.000 2.383 179 S HA -0.064 4.405 4.470 -0.001 0.000 0.227 179 S C 1.915 176.451 174.600 -0.106 0.000 1.026 179 S CA 1.333 59.417 58.200 -0.192 0.000 0.981 179 S CB -0.327 62.792 63.200 -0.134 0.000 0.818 179 S HN 0.464 nan 8.310 nan 0.000 0.472 180 L N 0.853 122.033 121.223 -0.072 0.000 1.989 180 L HA -0.140 4.200 4.340 -0.001 0.000 0.211 180 L C 2.217 179.071 176.870 -0.025 0.000 1.071 180 L CA 1.408 56.235 54.840 -0.021 0.000 0.749 180 L CB -0.546 41.497 42.059 -0.027 0.000 0.890 180 L HN 0.303 nan 8.230 nan 0.000 0.431 181 I N -0.360 120.175 120.570 -0.059 0.000 2.286 181 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 181 I C 1.117 177.201 176.117 -0.055 0.000 1.115 181 I CA 0.673 61.946 61.300 -0.046 0.000 1.392 181 I CB -0.160 37.815 38.000 -0.041 0.000 1.065 181 I HN 0.154 nan 8.210 nan 0.000 0.418 182 A N 0.600 123.343 122.820 -0.129 0.000 2.285 182 A HA 0.665 4.985 4.320 -0.001 0.000 0.310 182 A C -0.645 176.757 177.584 -0.303 0.000 1.266 182 A CA -0.276 51.651 52.037 -0.184 0.000 0.832 182 A CB -0.031 18.810 19.000 -0.266 0.000 1.163 182 A HN 0.315 nan 8.150 nan 0.000 0.499 183 F N 1.826 121.767 119.950 -0.015 0.000 2.182 183 F HA -0.140 4.386 4.527 -0.001 0.000 0.527 183 F C 0.314 176.095 175.800 -0.030 0.000 1.293 183 F CA -0.479 57.506 58.000 -0.026 0.000 1.687 183 F CB -0.859 38.124 39.000 -0.029 0.000 2.693 183 F HN 0.720 nan 8.300 nan 0.000 0.723 184 D N 0.722 121.217 120.400 0.158 0.000 2.149 184 D HA -0.060 4.580 4.640 -0.001 0.000 0.201 184 D C 1.057 177.381 176.300 0.041 0.000 0.972 184 D CA 1.272 55.313 54.000 0.070 0.000 0.835 184 D CB 0.261 41.082 40.800 0.036 0.000 0.966 184 D HN 0.179 nan 8.370 nan 0.000 0.476 185 K N 0.378 120.792 120.400 0.023 0.000 2.185 185 K HA 0.345 4.665 4.320 -0.001 0.000 0.271 185 K C -0.650 175.946 176.600 -0.007 0.000 1.013 185 K CA -0.269 56.011 56.287 -0.011 0.000 0.943 185 K CB 1.809 34.282 32.500 -0.045 0.000 0.998 185 K HN -0.276 nan 8.250 nan 0.000 0.468 186 V N 3.418 123.321 119.914 -0.019 0.000 2.488 186 V HA 0.375 4.495 4.120 -0.001 0.000 0.293 186 V C -1.083 174.988 176.094 -0.038 0.000 1.027 186 V CA -0.952 61.345 62.300 -0.005 0.000 0.862 186 V CB 1.723 33.562 31.823 0.027 0.000 1.008 186 V HN 0.401 nan 8.190 nan 0.000 0.428 187 V N 6.046 125.910 119.914 -0.084 0.000 2.540 187 V HA 0.702 4.821 4.120 -0.001 0.000 0.302 187 V C -0.158 175.893 176.094 -0.073 0.000 1.035 187 V CA -0.344 61.838 62.300 -0.198 0.000 0.873 187 V CB 1.843 33.414 31.823 -0.419 0.000 0.992 187 V HN 0.867 nan 8.190 nan 0.000 0.428 188 M N 3.029 122.703 119.600 0.123 0.000 2.471 188 M HA 0.397 4.876 4.480 -0.001 0.000 0.284 188 M C -0.440 176.084 176.300 0.373 0.000 1.203 188 M CA -0.426 55.056 55.300 0.303 0.000 0.915 188 M CB 3.035 35.735 32.600 0.167 0.000 1.734 188 M HN 0.776 nan 8.290 nan 0.000 0.485 189 T N -1.088 113.639 114.554 0.288 0.000 2.902 189 T HA 0.638 4.988 4.350 -0.001 0.000 0.280 189 T C 1.104 175.854 174.700 0.083 0.000 0.992 189 T CA -0.124 62.059 62.100 0.140 0.000 1.015 189 T CB 1.553 70.392 68.868 -0.048 0.000 1.044 189 T HN 0.738 nan 8.240 nan 0.000 0.520 190 A N 1.006 123.854 122.820 0.047 0.000 1.948 190 A HA -0.144 4.176 4.320 -0.001 0.000 0.220 190 A C 2.046 179.648 177.584 0.030 0.000 1.177 190 A CA 1.879 53.935 52.037 0.031 0.000 0.636 190 A CB -1.048 17.962 19.000 0.015 0.000 0.815 190 A HN 0.957 nan 8.150 nan 0.000 0.449 191 D N -0.039 120.372 120.400 0.019 0.000 2.097 191 D HA -0.086 4.554 4.640 -0.001 0.000 0.195 191 D C 2.356 178.679 176.300 0.039 0.000 0.989 191 D CA 1.472 55.483 54.000 0.018 0.000 0.827 191 D CB -0.400 40.399 40.800 -0.001 0.000 0.966 191 D HN 0.436 nan 8.370 nan 0.000 0.456 192 A N 1.232 124.083 122.820 0.052 0.000 1.859 192 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 192 A C 2.632 180.270 177.584 0.091 0.000 1.198 192 A CA 1.931 54.016 52.037 0.080 0.000 0.629 192 A CB -1.046 18.027 19.000 0.121 0.000 0.830 192 A HN 0.146 nan 8.150 nan 0.000 0.446 193 V N 0.753 120.727 119.914 0.099 0.000 2.282 193 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 193 V C 2.473 178.635 176.094 0.113 0.000 1.057 193 V CA 2.310 64.683 62.300 0.122 0.000 1.032 193 V CB -0.778 31.106 31.823 0.101 0.000 0.645 193 V HN 0.485 nan 8.190 nan 0.000 0.447 194 K N 0.025 120.473 120.400 0.079 0.000 2.211 194 K HA -0.220 4.100 4.320 -0.001 0.000 0.204 194 K C 2.086 178.724 176.600 0.062 0.000 1.047 194 K CA 1.586 57.913 56.287 0.066 0.000 0.935 194 K CB -0.288 32.238 32.500 0.045 0.000 0.728 194 K HN 0.621 nan 8.250 nan 0.000 0.452 195 Q N -0.029 119.808 119.800 0.062 0.000 2.250 195 Q HA 0.025 4.365 4.340 -0.001 0.000 0.200 195 Q C 2.142 178.178 176.000 0.059 0.000 0.941 195 Q CA 0.270 56.105 55.803 0.055 0.000 0.872 195 Q CB 0.192 28.961 28.738 0.052 0.000 0.965 195 Q HN -0.026 nan 8.270 nan 0.000 0.480 196 V N 1.754 121.713 119.914 0.075 0.000 2.407 196 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 196 V C 1.999 178.129 176.094 0.059 0.000 1.055 196 V CA 1.658 64.003 62.300 0.075 0.000 1.049 196 V CB -0.449 31.435 31.823 0.103 0.000 0.662 196 V HN 0.332 nan 8.190 nan 0.000 0.455 197 E N 0.430 120.675 120.200 0.075 0.000 2.038 197 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 197 E C 2.140 178.762 176.600 0.038 0.000 1.000 197 E CA 1.679 58.114 56.400 0.058 0.000 0.803 197 E CB -0.418 29.332 29.700 0.083 0.000 0.750 197 E HN 0.722 nan 8.360 nan 0.000 0.448 198 E N 0.316 120.540 120.200 0.041 0.000 2.072 198 E HA -0.058 4.291 4.350 -0.001 0.000 0.191 198 E C 2.250 178.867 176.600 0.029 0.000 0.985 198 E CA 0.753 57.172 56.400 0.032 0.000 0.801 198 E CB -0.230 29.489 29.700 0.032 0.000 0.750 198 E HN 0.221 nan 8.360 nan 0.000 0.452 199 M N 0.342 119.963 119.600 0.035 0.000 2.202 199 M HA -0.181 4.298 4.480 -0.001 0.000 0.262 199 M C 1.901 178.224 176.300 0.039 0.000 1.063 199 M CA 1.443 56.765 55.300 0.037 0.000 1.097 199 M CB -0.066 32.560 32.600 0.044 0.000 1.382 199 M HN 0.120 nan 8.290 nan 0.000 0.413 200 L N -2.036 119.203 121.223 0.026 0.000 2.924 200 L HA 0.451 4.790 4.340 -0.001 0.000 0.172 200 L C 0.586 177.457 176.870 0.003 0.000 1.292 200 L CA -0.065 54.785 54.840 0.017 0.000 0.870 200 L CB 0.097 42.148 42.059 -0.012 0.000 1.305 200 L HN 0.176 nan 8.230 nan 0.000 0.535 201 A N 0.000 122.809 122.820 -0.019 0.000 2.254 201 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 201 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 201 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486