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 1x92_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMDMQHRIR QLFQASIETK QQALEVLPPY IEQASLVMVN ALLNEGKILS DATA SEQUENCE CGNGGSAGDA QHFSSELLNR FERERPSLPA VALTTDSSTI TSIANDYSYN DATA SEQUENCE EVFSKQIRAL GQPGDVLLAI STSGNSANVI QAIQAAHDRE MLVVALTGRD DATA SEQUENCE GGGMASLLLP EDVEIRVPSK ITARIQEVHL LAIHCLCDLI DRQLFGS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.958 174.900 0.096 0.000 0.946 -1 G CA 0.000 45.136 45.100 0.059 0.000 0.502 0 H N 2.593 121.669 119.070 0.009 0.000 3.140 0 H HA 0.078 4.635 4.556 0.001 0.000 0.316 0 H C 1.817 177.157 175.328 0.019 0.000 0.986 0 H CA 0.203 56.258 56.048 0.011 0.000 1.397 0 H CB 0.599 30.368 29.762 0.012 0.000 1.377 0 H HN 0.044 nan 8.280 nan 0.000 0.585 1 M N 4.067 123.450 119.600 -0.362 0.000 2.894 1 M HA -0.299 4.182 4.480 0.002 0.000 0.268 1 M C 2.023 178.257 176.300 -0.110 0.000 1.054 1 M CA 2.601 57.736 55.300 -0.275 0.000 1.062 1 M CB -1.305 31.075 32.600 -0.367 0.000 1.242 1 M HN 0.822 nan 8.290 nan 0.000 0.508 2 D N -1.089 119.212 120.400 -0.166 0.000 2.144 2 D HA -0.120 4.521 4.640 0.002 0.000 0.199 2 D C 2.065 178.523 176.300 0.264 0.000 0.984 2 D CA 1.385 55.456 54.000 0.119 0.000 0.834 2 D CB 0.024 40.936 40.800 0.187 0.000 0.955 2 D HN 0.392 nan 8.370 nan 0.000 0.465 3 M N -0.364 119.487 119.600 0.418 0.000 2.086 3 M HA -0.193 4.288 4.480 0.002 0.000 0.261 3 M C 2.259 178.654 176.300 0.158 0.000 1.067 3 M CA 1.667 57.107 55.300 0.233 0.000 1.116 3 M CB -0.332 32.361 32.600 0.154 0.000 1.348 3 M HN 0.093 nan 8.290 nan 0.000 0.407 4 Q N -0.775 119.117 119.800 0.152 0.000 2.167 4 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 4 Q C 1.822 177.875 176.000 0.088 0.000 0.970 4 Q CA 1.664 57.518 55.803 0.085 0.000 0.855 4 Q CB -0.986 27.789 28.738 0.062 0.000 0.911 4 Q HN 0.580 nan 8.270 nan 0.000 0.438 5 H N 0.459 119.549 119.070 0.034 0.000 2.357 5 H HA 0.018 4.575 4.556 0.002 0.000 0.301 5 H C 1.936 177.288 175.328 0.040 0.000 1.082 5 H CA 1.694 57.757 56.048 0.025 0.000 1.342 5 H CB 0.248 30.019 29.762 0.016 0.000 1.389 5 H HN 0.244 nan 8.280 nan 0.000 0.511 6 R N 1.015 121.578 120.500 0.105 0.000 2.073 6 R HA -0.057 4.284 4.340 0.002 0.000 0.234 6 R C 2.686 179.002 176.300 0.026 0.000 1.134 6 R CA 1.537 57.673 56.100 0.059 0.000 0.952 6 R CB -0.873 29.501 30.300 0.122 0.000 0.850 6 R HN 0.428 nan 8.270 nan 0.000 0.433 7 I N -0.003 120.600 120.570 0.055 0.000 2.226 7 I HA -0.270 3.901 4.170 0.002 0.000 0.245 7 I C 2.638 178.817 176.117 0.103 0.000 1.100 7 I CA 1.608 62.971 61.300 0.105 0.000 1.374 7 I CB -0.344 37.690 38.000 0.055 0.000 1.057 7 I HN 0.236 nan 8.210 nan 0.000 0.413 8 R N 0.979 121.463 120.500 -0.027 0.000 2.081 8 R HA -0.254 4.087 4.340 0.002 0.000 0.235 8 R C 2.359 178.654 176.300 -0.007 0.000 1.131 8 R CA 1.849 57.916 56.100 -0.054 0.000 0.960 8 R CB -0.312 29.926 30.300 -0.105 0.000 0.856 8 R HN 0.388 nan 8.270 nan 0.000 0.436 9 Q N 0.376 120.113 119.800 -0.105 0.000 2.124 9 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 9 Q C 2.065 178.069 176.000 0.008 0.000 0.977 9 Q CA 1.595 57.340 55.803 -0.098 0.000 0.850 9 Q CB -0.030 28.585 28.738 -0.204 0.000 0.901 9 Q HN 0.477 nan 8.270 nan 0.000 0.429 10 L N -0.577 120.683 121.223 0.061 0.000 2.072 10 L HA -0.116 4.225 4.340 0.002 0.000 0.205 10 L C 2.160 179.069 176.870 0.063 0.000 1.079 10 L CA 0.721 55.596 54.840 0.059 0.000 0.752 10 L CB -0.352 41.750 42.059 0.071 0.000 0.906 10 L HN 0.224 nan 8.230 nan 0.000 0.436 11 F N 0.496 120.426 119.950 -0.032 0.000 2.134 11 F HA -0.247 4.281 4.527 0.001 0.000 0.299 11 F C 2.748 178.534 175.800 -0.023 0.000 1.097 11 F CA 1.518 59.504 58.000 -0.022 0.000 1.264 11 F CB -0.429 38.560 39.000 -0.020 0.000 1.001 11 F HN 0.074 nan 8.300 nan 0.000 0.479 12 Q N -0.623 119.275 119.800 0.163 0.000 2.124 12 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 12 Q C 2.444 178.462 176.000 0.031 0.000 0.977 12 Q CA 1.387 57.236 55.803 0.077 0.000 0.850 12 Q CB -0.430 28.333 28.738 0.041 0.000 0.901 12 Q HN 0.428 nan 8.270 nan 0.000 0.429 13 A N 0.102 122.930 122.820 0.014 0.000 1.969 13 A HA -0.153 4.168 4.320 0.002 0.000 0.218 13 A C 2.133 179.700 177.584 -0.028 0.000 1.169 13 A CA 1.538 53.569 52.037 -0.009 0.000 0.635 13 A CB -0.509 18.483 19.000 -0.014 0.000 0.810 13 A HN 0.287 nan 8.150 nan 0.000 0.445 14 S N -0.369 115.299 115.700 -0.053 0.000 2.355 14 S HA -0.089 4.382 4.470 0.002 0.000 0.222 14 S C 1.911 176.479 174.600 -0.054 0.000 1.031 14 S CA 1.266 59.413 58.200 -0.088 0.000 0.993 14 S CB -0.474 62.618 63.200 -0.180 0.000 0.859 14 S HN 0.485 nan 8.310 nan 0.000 0.453 15 I N 1.361 121.916 120.570 -0.025 0.000 2.163 15 I HA -0.206 3.965 4.170 0.002 0.000 0.243 15 I C 2.583 178.703 176.117 0.004 0.000 1.085 15 I CA 1.721 63.024 61.300 0.005 0.000 1.347 15 I CB -0.395 37.630 38.000 0.041 0.000 1.044 15 I HN 0.398 nan 8.210 nan 0.000 0.408 16 E N 0.025 120.228 120.200 0.004 0.000 2.077 16 E HA -0.189 4.162 4.350 0.002 0.000 0.193 16 E C 2.126 178.724 176.600 -0.004 0.000 0.989 16 E CA 1.835 58.237 56.400 0.003 0.000 0.800 16 E CB -0.131 29.571 29.700 0.003 0.000 0.746 16 E HN 0.452 nan 8.360 nan 0.000 0.452 17 T N 1.123 115.668 114.554 -0.015 0.000 2.746 17 T HA -0.149 4.202 4.350 0.002 0.000 0.267 17 T C 1.642 176.333 174.700 -0.015 0.000 1.039 17 T CA 1.148 63.235 62.100 -0.021 0.000 1.142 17 T CB -0.090 68.755 68.868 -0.039 0.000 0.866 17 T HN 0.106 nan 8.240 nan 0.000 0.444 18 K N 0.852 121.244 120.400 -0.013 0.000 2.147 18 K HA -0.082 4.239 4.320 0.002 0.000 0.205 18 K C 2.551 179.157 176.600 0.009 0.000 1.049 18 K CA 1.082 57.368 56.287 -0.002 0.000 0.936 18 K CB -0.135 32.365 32.500 -0.000 0.000 0.722 18 K HN 0.428 nan 8.250 nan 0.000 0.446 19 Q N 0.621 120.427 119.800 0.009 0.000 2.167 19 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 19 Q C 1.975 177.984 176.000 0.014 0.000 0.970 19 Q CA 1.290 57.102 55.803 0.015 0.000 0.855 19 Q CB 0.118 28.865 28.738 0.015 0.000 0.911 19 Q HN 0.371 nan 8.270 nan 0.000 0.438 20 Q N -0.449 119.357 119.800 0.009 0.000 2.187 20 Q HA -0.013 4.328 4.340 0.002 0.000 0.199 20 Q C 1.979 177.988 176.000 0.015 0.000 0.957 20 Q CA 1.014 56.824 55.803 0.010 0.000 0.857 20 Q CB 0.009 28.748 28.738 0.003 0.000 0.929 20 Q HN 0.325 nan 8.270 nan 0.000 0.453 21 A N 1.037 123.865 122.820 0.013 0.000 1.968 21 A HA -0.114 4.206 4.320 0.002 0.000 0.217 21 A C 2.017 179.621 177.584 0.034 0.000 1.169 21 A CA 0.741 52.790 52.037 0.020 0.000 0.638 21 A CB -0.449 18.560 19.000 0.015 0.000 0.812 21 A HN 0.352 nan 8.150 nan 0.000 0.446 22 L N -0.367 120.874 121.223 0.030 0.000 2.261 22 L HA -0.109 4.232 4.340 0.002 0.000 0.216 22 L C 1.587 178.480 176.870 0.038 0.000 1.114 22 L CA 2.020 56.881 54.840 0.035 0.000 0.777 22 L CB -0.397 41.680 42.059 0.030 0.000 0.910 22 L HN 0.297 nan 8.230 nan 0.000 0.440 23 E N -0.838 119.384 120.200 0.036 0.000 2.385 23 E HA 0.037 4.388 4.350 0.002 0.000 0.194 23 E C 1.838 178.470 176.600 0.054 0.000 1.013 23 E CA 1.190 57.613 56.400 0.037 0.000 0.866 23 E CB 0.222 29.939 29.700 0.029 0.000 0.832 23 E HN 0.591 nan 8.360 nan 0.000 0.500 24 V N -3.498 116.457 119.914 0.068 0.000 3.497 24 V HA 0.207 4.328 4.120 0.002 0.000 0.272 24 V C 1.756 177.963 176.094 0.188 0.000 1.474 24 V CA -0.018 62.350 62.300 0.112 0.000 1.025 24 V CB -0.253 31.622 31.823 0.085 0.000 0.820 24 V HN 0.009 nan 8.190 nan 0.000 0.437 25 L N -0.127 121.180 121.223 0.139 0.000 2.249 25 L HA 0.187 4.528 4.340 0.002 0.000 0.207 25 L C -0.194 176.784 176.870 0.179 0.000 1.090 25 L CA 0.808 55.758 54.840 0.184 0.000 0.802 25 L CB -1.545 40.571 42.059 0.096 0.000 0.947 25 L HN 0.292 nan 8.230 nan 0.000 0.453 26 P HA -0.181 nan 4.420 nan 0.000 0.217 26 P C -1.364 175.944 177.300 0.013 0.000 1.158 26 P CA 1.857 64.988 63.100 0.052 0.000 0.887 26 P CB -0.975 30.745 31.700 0.033 0.000 0.792 27 P HA -0.162 nan 4.420 nan 0.000 0.216 27 P C 1.204 178.358 177.300 -0.244 0.000 1.153 27 P CA 1.421 64.402 63.100 -0.197 0.000 0.848 27 P CB -0.550 30.942 31.700 -0.348 0.000 0.787 28 Y N -1.039 119.254 120.300 -0.011 0.000 2.200 28 Y HA -0.083 4.468 4.550 0.002 0.000 0.290 28 Y C 2.354 178.239 175.900 -0.026 0.000 1.137 28 Y CA 0.828 58.916 58.100 -0.019 0.000 1.163 28 Y CB -1.212 37.236 38.460 -0.020 0.000 0.988 28 Y HN -0.130 nan 8.280 nan 0.000 0.518 29 I N 0.172 120.818 120.570 0.127 0.000 2.286 29 I HA -0.301 3.870 4.170 0.002 0.000 0.248 29 I C 2.525 178.656 176.117 0.023 0.000 1.115 29 I CA 1.814 63.149 61.300 0.057 0.000 1.392 29 I CB -0.305 37.725 38.000 0.049 0.000 1.065 29 I HN 0.341 nan 8.210 nan 0.000 0.418 30 E N 1.023 121.226 120.200 0.006 0.000 2.047 30 E HA -0.267 4.084 4.350 0.002 0.000 0.191 30 E C 2.155 178.743 176.600 -0.019 0.000 0.987 30 E CA 1.192 57.586 56.400 -0.012 0.000 0.799 30 E CB -0.050 29.634 29.700 -0.026 0.000 0.752 30 E HN 0.513 nan 8.360 nan 0.000 0.449 31 Q N 0.262 120.043 119.800 -0.032 0.000 2.096 31 Q HA -0.187 4.154 4.340 0.002 0.000 0.204 31 Q C 2.273 178.268 176.000 -0.008 0.000 0.982 31 Q CA 1.609 57.395 55.803 -0.028 0.000 0.850 31 Q CB -0.259 28.458 28.738 -0.036 0.000 0.901 31 Q HN 0.396 nan 8.270 nan 0.000 0.422 32 A N 1.202 124.025 122.820 0.006 0.000 1.902 32 A HA -0.222 4.098 4.320 0.002 0.000 0.217 32 A C 2.291 179.868 177.584 -0.011 0.000 1.181 32 A CA 1.849 53.882 52.037 -0.007 0.000 0.623 32 A CB -0.735 18.255 19.000 -0.016 0.000 0.818 32 A HN 0.477 nan 8.150 nan 0.000 0.443 33 S N -0.420 115.277 115.700 -0.005 0.000 2.402 33 S HA -0.121 4.350 4.470 0.002 0.000 0.229 33 S C 1.836 176.433 174.600 -0.006 0.000 1.021 33 S CA 1.363 59.564 58.200 0.002 0.000 0.974 33 S CB -0.546 62.656 63.200 0.002 0.000 0.800 33 S HN 0.465 nan 8.310 nan 0.000 0.484 34 L N 1.797 123.013 121.223 -0.012 0.000 2.056 34 L HA 0.119 4.460 4.340 0.002 0.000 0.207 34 L C 2.446 179.307 176.870 -0.015 0.000 1.078 34 L CA 1.330 56.159 54.840 -0.018 0.000 0.749 34 L CB -0.798 41.248 42.059 -0.021 0.000 0.901 34 L HN 0.217 nan 8.230 nan 0.000 0.433 35 V N -0.277 119.630 119.914 -0.012 0.000 2.343 35 V HA -0.346 3.775 4.120 0.002 0.000 0.247 35 V C 2.583 178.674 176.094 -0.005 0.000 1.051 35 V CA 2.350 64.644 62.300 -0.010 0.000 1.036 35 V CB -0.476 31.341 31.823 -0.010 0.000 0.654 35 V HN 0.462 nan 8.190 nan 0.000 0.451 36 M N -1.043 118.557 119.600 0.001 0.000 2.099 36 M HA -0.139 4.342 4.480 0.002 0.000 0.262 36 M C 2.221 178.528 176.300 0.012 0.000 1.067 36 M CA 1.538 56.852 55.300 0.023 0.000 1.124 36 M CB -0.457 32.179 32.600 0.060 0.000 1.353 36 M HN 0.228 nan 8.290 nan 0.000 0.410 37 V N 1.144 121.053 119.914 -0.007 0.000 2.343 37 V HA -0.282 3.839 4.120 0.002 0.000 0.247 37 V C 2.007 178.079 176.094 -0.036 0.000 1.051 37 V CA 1.777 64.056 62.300 -0.035 0.000 1.036 37 V CB -0.933 30.860 31.823 -0.051 0.000 0.654 37 V HN 0.474 nan 8.190 nan 0.000 0.451 38 N N 0.655 119.340 118.700 -0.025 0.000 2.084 38 N HA -0.130 4.611 4.740 0.002 0.000 0.190 38 N C 1.931 177.431 175.510 -0.016 0.000 1.030 38 N CA 1.748 54.784 53.050 -0.023 0.000 0.849 38 N CB -0.651 37.825 38.487 -0.018 0.000 1.012 38 N HN 0.484 nan 8.380 nan 0.000 0.423 39 A N 1.392 124.207 122.820 -0.008 0.000 1.883 39 A HA -0.098 4.223 4.320 0.002 0.000 0.217 39 A C 2.408 179.992 177.584 -0.001 0.000 1.186 39 A CA 1.124 53.161 52.037 -0.000 0.000 0.624 39 A CB -0.844 18.161 19.000 0.009 0.000 0.822 39 A HN 0.233 nan 8.150 nan 0.000 0.444 40 L N -0.845 120.376 121.223 -0.003 0.000 2.093 40 L HA -0.145 4.196 4.340 0.002 0.000 0.208 40 L C 2.519 179.377 176.870 -0.020 0.000 1.085 40 L CA 0.910 55.745 54.840 -0.007 0.000 0.755 40 L CB -0.490 41.561 42.059 -0.014 0.000 0.904 40 L HN 0.358 nan 8.230 nan 0.000 0.435 41 L N -0.260 120.942 121.223 -0.035 0.000 2.131 41 L HA -0.162 4.179 4.340 0.002 0.000 0.210 41 L C 1.403 178.260 176.870 -0.021 0.000 1.092 41 L CA 0.805 55.622 54.840 -0.039 0.000 0.759 41 L CB -0.399 41.630 42.059 -0.050 0.000 0.903 41 L HN 0.358 nan 8.230 nan 0.000 0.435 42 N N 0.623 119.315 118.700 -0.014 0.000 2.362 42 N HA -0.023 4.718 4.740 0.002 0.000 0.211 42 N C -0.042 175.467 175.510 -0.002 0.000 1.170 42 N CA 0.212 53.257 53.050 -0.008 0.000 0.828 42 N CB 0.245 38.728 38.487 -0.007 0.000 1.034 42 N HN 0.260 nan 8.380 nan 0.000 0.475 43 E N -1.581 118.618 120.200 -0.001 0.000 3.286 43 E HA -0.155 4.196 4.350 0.002 0.000 0.292 43 E C 0.627 177.232 176.600 0.008 0.000 0.928 43 E CA 0.564 56.967 56.400 0.005 0.000 0.982 43 E CB -1.327 28.376 29.700 0.006 0.000 1.500 43 E HN 0.483 nan 8.360 nan 0.000 0.441 44 G N 0.783 109.587 108.800 0.008 0.000 2.543 44 G HA2 0.510 4.471 3.960 0.002 0.000 0.290 44 G HA3 0.510 4.471 3.960 0.002 0.000 0.290 44 G C -0.111 174.800 174.900 0.018 0.000 1.310 44 G CA -0.058 45.049 45.100 0.011 0.000 1.025 44 G HN 0.103 nan 8.290 nan 0.000 0.502 45 K N -1.844 118.570 120.400 0.023 0.000 2.433 45 K HA 0.713 5.034 4.320 0.002 0.000 0.252 45 K C -1.400 175.228 176.600 0.047 0.000 1.015 45 K CA -0.974 55.333 56.287 0.034 0.000 0.860 45 K CB 2.174 34.691 32.500 0.029 0.000 1.359 45 K HN 0.315 nan 8.250 nan 0.000 0.452 46 I N 1.950 122.568 120.570 0.080 0.000 2.406 46 I HA 0.324 4.495 4.170 0.002 0.000 0.290 46 I C -0.756 175.420 176.117 0.098 0.000 0.999 46 I CA -1.022 60.342 61.300 0.107 0.000 1.124 46 I CB 1.541 39.685 38.000 0.241 0.000 1.289 46 I HN 0.338 nan 8.210 nan 0.000 0.441 47 L N 5.550 126.789 121.223 0.026 0.000 2.325 47 L HA 0.634 4.975 4.340 0.002 0.000 0.278 47 L C -0.056 176.773 176.870 -0.068 0.000 1.023 47 L CA -0.435 54.402 54.840 -0.005 0.000 0.811 47 L CB 1.867 43.909 42.059 -0.028 0.000 1.249 47 L HN 0.661 nan 8.230 nan 0.000 0.431 48 S N 0.940 116.593 115.700 -0.078 0.000 2.568 48 S HA 0.865 5.336 4.470 0.002 0.000 0.293 48 S C -0.596 173.841 174.600 -0.273 0.000 1.089 48 S CA -0.795 57.304 58.200 -0.169 0.000 0.945 48 S CB 2.020 65.173 63.200 -0.079 0.000 1.077 48 S HN 0.895 nan 8.310 nan 0.000 0.485 49 C N -0.786 118.272 119.300 -0.404 0.000 3.311 49 C HA 1.064 5.525 4.460 0.002 0.000 0.325 49 C C 0.103 174.782 174.990 -0.519 0.000 1.352 49 C CA 0.192 58.773 59.018 -0.729 0.000 1.308 49 C CB 0.840 27.726 27.740 -1.424 0.000 1.619 49 C HN 1.923 nan 8.230 nan 0.000 0.469 50 G N 1.396 109.919 108.800 -0.461 0.000 2.316 50 G HA2 0.531 4.492 3.960 0.002 0.000 0.296 50 G HA3 0.531 4.492 3.960 0.002 0.000 0.296 50 G C -2.369 172.620 174.900 0.148 0.000 1.399 50 G CA -0.854 44.194 45.100 -0.086 0.000 0.833 50 G HN 1.032 nan 8.290 nan 0.000 0.565 51 N N -0.445 118.363 118.700 0.180 0.000 2.335 51 N HA 0.684 5.425 4.740 0.002 0.000 0.304 51 N C 0.949 176.538 175.510 0.132 0.000 1.135 51 N CA 0.583 53.764 53.050 0.219 0.000 0.817 51 N CB 1.983 40.610 38.487 0.235 0.000 1.294 51 N HN 1.585 nan 8.380 nan 0.000 0.497 52 G N 0.948 109.820 108.800 0.120 0.000 2.660 52 G HA2 -0.391 3.569 3.960 0.002 0.000 0.321 52 G HA3 -0.391 3.569 3.960 0.002 0.000 0.321 52 G C 1.145 176.082 174.900 0.062 0.000 1.246 52 G CA 0.599 45.744 45.100 0.075 0.000 1.000 52 G HN 0.811 nan 8.290 nan 0.000 0.550 53 G N -0.693 108.132 108.800 0.042 0.000 2.432 53 G HA2 0.049 4.010 3.960 0.002 0.000 0.219 53 G HA3 0.049 4.010 3.960 0.002 0.000 0.219 53 G C 2.091 177.014 174.900 0.039 0.000 1.135 53 G CA 2.086 47.203 45.100 0.030 0.000 0.767 53 G HN 1.117 nan 8.290 nan 0.000 0.550 54 S N 0.809 116.540 115.700 0.051 0.000 2.428 54 S HA 0.128 4.599 4.470 0.002 0.000 0.230 54 S C 2.646 177.267 174.600 0.035 0.000 1.014 54 S CA 0.842 59.071 58.200 0.049 0.000 0.957 54 S CB -0.094 63.140 63.200 0.056 0.000 0.784 54 S HN 0.566 nan 8.310 nan 0.000 0.499 55 A N 1.534 124.392 122.820 0.063 0.000 1.968 55 A HA 0.201 4.522 4.320 0.002 0.000 0.217 55 A C 2.265 179.890 177.584 0.068 0.000 1.169 55 A CA 1.343 53.422 52.037 0.069 0.000 0.638 55 A CB -1.155 17.921 19.000 0.127 0.000 0.812 55 A HN 0.497 nan 8.150 nan 0.000 0.446 56 G N -0.101 108.740 108.800 0.069 0.000 2.422 56 G HA2 -0.216 3.745 3.960 0.002 0.000 0.218 56 G HA3 -0.216 3.745 3.960 0.002 0.000 0.218 56 G C 1.119 176.080 174.900 0.101 0.000 1.146 56 G CA 1.163 46.311 45.100 0.080 0.000 0.769 56 G HN 0.448 nan 8.290 nan 0.000 0.547 57 D N 0.966 121.405 120.400 0.064 0.000 2.149 57 D HA 0.010 4.651 4.640 0.002 0.000 0.201 57 D C 2.825 179.188 176.300 0.105 0.000 0.972 57 D CA 1.045 55.082 54.000 0.063 0.000 0.835 57 D CB -0.358 40.445 40.800 0.005 0.000 0.966 57 D HN 0.292 nan 8.370 nan 0.000 0.476 58 A N 1.390 124.240 122.820 0.050 0.000 1.908 58 A HA -0.246 4.075 4.320 0.002 0.000 0.218 58 A C 2.133 179.798 177.584 0.135 0.000 1.181 58 A CA 2.059 54.120 52.037 0.040 0.000 0.627 58 A CB -0.719 18.249 19.000 -0.053 0.000 0.818 58 A HN 0.415 nan 8.150 nan 0.000 0.445 59 Q N -1.756 118.117 119.800 0.122 0.000 2.331 59 Q HA -0.108 4.233 4.340 0.002 0.000 0.203 59 Q C 1.764 177.842 176.000 0.129 0.000 0.944 59 Q CA 1.346 57.217 55.803 0.113 0.000 0.892 59 Q CB -0.550 28.239 28.738 0.085 0.000 0.983 59 Q HN 0.836 nan 8.270 nan 0.000 0.482 60 H N 0.107 119.231 119.070 0.089 0.000 2.326 60 H HA -0.117 4.439 4.556 0.001 0.000 0.301 60 H C 1.582 176.974 175.328 0.108 0.000 1.081 60 H CA 1.910 58.014 56.048 0.093 0.000 1.334 60 H CB -0.206 29.606 29.762 0.084 0.000 1.385 60 H HN 0.339 nan 8.280 nan 0.000 0.504 61 F N 1.266 121.304 119.950 0.146 0.000 2.095 61 F HA -0.249 4.279 4.527 0.001 0.000 0.298 61 F C 2.760 178.566 175.800 0.010 0.000 1.104 61 F CA 1.896 59.935 58.000 0.066 0.000 1.232 61 F CB -0.800 38.209 39.000 0.014 0.000 0.987 61 F HN 0.346 nan 8.300 nan 0.000 0.475 62 S N -0.170 115.566 115.700 0.060 0.000 2.370 62 S HA -0.249 4.222 4.470 0.002 0.000 0.226 62 S C 2.267 176.785 174.600 -0.138 0.000 1.033 62 S CA 1.503 59.671 58.200 -0.055 0.000 1.011 62 S CB -1.470 61.771 63.200 0.068 0.000 0.852 62 S HN 0.592 nan 8.310 nan 0.000 0.457 63 S N 1.914 117.555 115.700 -0.099 0.000 2.402 63 S HA -0.091 4.380 4.470 0.002 0.000 0.229 63 S C 1.814 176.330 174.600 -0.140 0.000 1.021 63 S CA 0.918 59.054 58.200 -0.106 0.000 0.974 63 S CB -0.594 62.548 63.200 -0.097 0.000 0.800 63 S HN 0.509 nan 8.310 nan 0.000 0.484 64 E N 1.727 121.811 120.200 -0.193 0.000 2.077 64 E HA -0.037 4.314 4.350 0.002 0.000 0.193 64 E C 2.213 178.733 176.600 -0.132 0.000 0.989 64 E CA 1.131 57.459 56.400 -0.121 0.000 0.800 64 E CB -0.405 29.232 29.700 -0.105 0.000 0.746 64 E HN 0.573 nan 8.360 nan 0.000 0.452 65 L N 0.021 121.081 121.223 -0.273 0.000 2.095 65 L HA -0.044 4.296 4.340 0.002 0.000 0.204 65 L C 2.605 179.412 176.870 -0.105 0.000 1.080 65 L CA 0.698 55.411 54.840 -0.212 0.000 0.759 65 L CB -0.562 41.299 42.059 -0.330 0.000 0.914 65 L HN 0.095 nan 8.230 nan 0.000 0.439 66 L N -0.031 121.131 121.223 -0.101 0.000 2.291 66 L HA -0.137 4.204 4.340 0.002 0.000 0.214 66 L C 2.117 178.962 176.870 -0.040 0.000 1.120 66 L CA 0.737 55.545 54.840 -0.054 0.000 0.799 66 L CB -0.321 41.713 42.059 -0.043 0.000 0.925 66 L HN 0.376 nan 8.230 nan 0.000 0.446 67 N N -0.291 118.380 118.700 -0.047 0.000 2.604 67 N HA 0.145 4.886 4.740 0.002 0.000 0.234 67 N C 0.236 175.728 175.510 -0.029 0.000 1.064 67 N CA 0.155 53.182 53.050 -0.037 0.000 1.202 67 N CB 0.637 39.100 38.487 -0.039 0.000 1.575 67 N HN -0.049 nan 8.380 nan 0.000 0.619 68 R N -1.419 119.070 120.500 -0.019 0.000 2.687 68 R HA 0.131 4.472 4.340 0.002 0.000 0.265 68 R C -0.763 175.583 176.300 0.077 0.000 1.048 68 R CA -0.504 55.602 56.100 0.009 0.000 0.884 68 R CB -0.005 30.278 30.300 -0.029 0.000 1.258 68 R HN 0.226 nan 8.270 nan 0.000 0.469 69 F N 1.811 121.729 119.950 -0.053 0.000 2.293 69 F HA 0.400 4.927 4.527 0.001 0.000 0.272 69 F C 0.930 176.705 175.800 -0.040 0.000 1.053 69 F CA 1.470 59.448 58.000 -0.036 0.000 1.152 69 F CB 0.315 39.314 39.000 -0.001 0.000 1.119 69 F HN 0.685 nan 8.300 nan 0.000 0.564 70 E N -0.085 119.928 120.200 -0.312 0.000 3.312 70 E HA 0.134 4.485 4.350 0.002 0.000 0.178 70 E C 0.073 176.574 176.600 -0.165 0.000 1.204 70 E CA -0.481 55.674 56.400 -0.407 0.000 1.335 70 E CB 0.228 29.581 29.700 -0.577 0.000 1.680 70 E HN 0.143 nan 8.360 nan 0.000 0.503 71 R N 2.358 122.811 120.500 -0.079 0.000 2.643 71 R HA 0.120 4.461 4.340 0.002 0.000 0.270 71 R C -0.238 176.001 176.300 -0.102 0.000 1.061 71 R CA -0.052 56.004 56.100 -0.074 0.000 1.107 71 R CB 0.486 30.760 30.300 -0.043 0.000 0.999 71 R HN -0.117 nan 8.270 nan 0.000 0.460 72 E N 1.862 121.992 120.200 -0.117 0.000 2.299 72 E HA 0.049 4.400 4.350 0.002 0.000 0.272 72 E C -0.954 175.515 176.600 -0.218 0.000 1.043 72 E CA -0.123 56.198 56.400 -0.132 0.000 0.895 72 E CB 0.453 30.089 29.700 -0.107 0.000 1.011 72 E HN 0.633 nan 8.360 nan 0.000 0.432 73 R N 3.039 123.394 120.500 -0.243 0.000 2.728 73 R HA 0.527 4.868 4.340 0.002 0.000 0.274 73 R C -2.787 173.372 176.300 -0.235 0.000 1.030 73 R CA -1.600 54.255 56.100 -0.408 0.000 0.876 73 R CB -0.790 28.970 30.300 -0.900 0.000 1.259 73 R HN 0.237 nan 8.270 nan 0.000 0.468 74 P HA 0.103 nan 4.420 nan 0.000 0.269 74 P C -0.611 176.688 177.300 -0.001 0.000 1.215 74 P CA -0.369 62.700 63.100 -0.053 0.000 0.780 74 P CB 0.630 32.334 31.700 0.006 0.000 0.898 75 S N 1.582 117.283 115.700 0.001 0.000 2.562 75 S HA 0.278 4.749 4.470 0.002 0.000 0.281 75 S C 0.177 174.796 174.600 0.032 0.000 1.333 75 S CA -0.600 57.603 58.200 0.006 0.000 1.052 75 S CB -0.055 63.141 63.200 -0.007 0.000 0.884 75 S HN 0.346 nan 8.310 nan 0.000 0.506 76 L N 3.051 124.288 121.223 0.022 0.000 2.334 76 L HA 0.525 4.866 4.340 0.002 0.000 0.276 76 L C -2.207 174.662 176.870 -0.002 0.000 1.014 76 L CA -2.654 52.202 54.840 0.026 0.000 0.815 76 L CB 2.019 44.093 42.059 0.026 0.000 1.268 76 L HN 0.525 nan 8.230 nan 0.000 0.428 77 P HA 0.254 nan 4.420 nan 0.000 0.280 77 P C -1.204 176.109 177.300 0.021 0.000 1.300 77 P CA -0.005 63.103 63.100 0.013 0.000 0.785 77 P CB 1.160 32.872 31.700 0.020 0.000 0.874 78 A N 3.533 126.361 122.820 0.014 0.000 2.515 78 A HA 0.716 5.037 4.320 0.002 0.000 0.298 78 A C -1.347 176.264 177.584 0.045 0.000 1.059 78 A CA -0.644 51.424 52.037 0.051 0.000 0.698 78 A CB 1.853 20.860 19.000 0.012 0.000 1.289 78 A HN 0.272 nan 8.150 nan 0.000 0.404 79 V N 0.917 120.872 119.914 0.068 0.000 2.668 79 V HA 0.655 4.776 4.120 0.002 0.000 0.304 79 V C 0.274 176.400 176.094 0.053 0.000 1.071 79 V CA -0.317 62.012 62.300 0.048 0.000 0.894 79 V CB 1.611 33.456 31.823 0.036 0.000 1.008 79 V HN 1.520 nan 8.190 nan 0.000 0.425 80 A N 4.768 127.619 122.820 0.051 0.000 2.328 80 A HA 0.698 5.019 4.320 0.002 0.000 0.284 80 A C 0.543 178.145 177.584 0.029 0.000 1.160 80 A CA -0.289 51.769 52.037 0.035 0.000 0.818 80 A CB 0.368 19.399 19.000 0.052 0.000 1.087 80 A HN 0.927 nan 8.150 nan 0.000 0.504 81 L N 2.224 123.442 121.223 -0.008 0.000 2.612 81 L HA 0.036 4.377 4.340 0.002 0.000 0.230 81 L C 1.728 178.717 176.870 0.197 0.000 1.140 81 L CA 0.960 55.841 54.840 0.068 0.000 0.896 81 L CB -0.308 41.772 42.059 0.035 0.000 1.065 81 L HN 0.923 nan 8.230 nan 0.000 0.447 82 T N -6.098 108.542 114.554 0.143 0.000 3.069 82 T HA -0.019 4.332 4.350 0.002 0.000 0.252 82 T C 1.674 176.470 174.700 0.161 0.000 1.053 82 T CA 0.617 62.859 62.100 0.238 0.000 0.964 82 T CB -0.047 68.927 68.868 0.177 0.000 1.005 82 T HN 0.309 nan 8.240 nan 0.000 0.532 83 T N -1.306 113.316 114.554 0.113 0.000 3.044 83 T HA 0.072 4.423 4.350 0.002 0.000 0.255 83 T C 0.709 175.455 174.700 0.078 0.000 1.073 83 T CA 0.132 62.285 62.100 0.088 0.000 1.125 83 T CB -0.374 68.534 68.868 0.066 0.000 0.908 83 T HN 0.238 nan 8.240 nan 0.000 0.480 84 D N 2.696 123.144 120.400 0.079 0.000 2.383 84 D HA 0.191 4.832 4.640 0.002 0.000 0.245 84 D C 1.557 177.896 176.300 0.066 0.000 1.263 84 D CA 0.198 54.236 54.000 0.064 0.000 0.936 84 D CB 0.964 41.800 40.800 0.060 0.000 1.053 84 D HN 0.382 nan 8.370 nan 0.000 0.507 85 S N 1.925 117.660 115.700 0.058 0.000 2.383 85 S HA -0.184 4.287 4.470 0.002 0.000 0.229 85 S C 1.874 176.502 174.600 0.046 0.000 1.030 85 S CA 0.997 59.230 58.200 0.055 0.000 1.002 85 S CB -0.130 63.097 63.200 0.045 0.000 0.829 85 S HN 0.310 nan 8.310 nan 0.000 0.467 86 S N 1.426 117.150 115.700 0.040 0.000 2.368 86 S HA -0.060 4.411 4.470 0.002 0.000 0.224 86 S C 2.095 176.718 174.600 0.039 0.000 1.029 86 S CA 1.615 59.835 58.200 0.034 0.000 0.988 86 S CB -0.889 62.329 63.200 0.029 0.000 0.838 86 S HN 0.724 nan 8.310 nan 0.000 0.462 87 T N 2.649 117.230 114.554 0.045 0.000 2.701 87 T HA 0.055 4.406 4.350 0.002 0.000 0.263 87 T C 1.762 176.492 174.700 0.049 0.000 1.040 87 T CA 1.025 63.154 62.100 0.049 0.000 1.147 87 T CB -0.369 68.531 68.868 0.054 0.000 0.865 87 T HN 0.276 nan 8.240 nan 0.000 0.426 88 I N 1.725 122.328 120.570 0.055 0.000 2.179 88 I HA -0.212 3.959 4.170 0.002 0.000 0.242 88 I C 2.984 179.137 176.117 0.060 0.000 1.088 88 I CA 1.778 63.108 61.300 0.050 0.000 1.357 88 I CB -0.869 37.178 38.000 0.080 0.000 1.051 88 I HN 0.443 nan 8.210 nan 0.000 0.409 89 T N -1.432 113.155 114.554 0.056 0.000 2.777 89 T HA -0.155 4.196 4.350 0.002 0.000 0.266 89 T C 2.023 176.744 174.700 0.034 0.000 1.040 89 T CA 1.468 63.595 62.100 0.045 0.000 1.141 89 T CB -0.732 68.153 68.868 0.028 0.000 0.868 89 T HN 0.464 nan 8.240 nan 0.000 0.444 90 S N 1.879 117.598 115.700 0.031 0.000 2.368 90 S HA 0.016 4.487 4.470 0.002 0.000 0.224 90 S C 2.130 176.752 174.600 0.036 0.000 1.029 90 S CA 0.846 59.058 58.200 0.019 0.000 0.988 90 S CB -0.933 62.281 63.200 0.024 0.000 0.838 90 S HN 0.558 nan 8.310 nan 0.000 0.462 91 I N 2.382 122.996 120.570 0.073 0.000 2.226 91 I HA -0.136 4.034 4.170 0.002 0.000 0.245 91 I C 3.080 179.270 176.117 0.120 0.000 1.100 91 I CA 1.229 62.611 61.300 0.138 0.000 1.374 91 I CB -0.631 37.419 38.000 0.082 0.000 1.057 91 I HN 0.434 nan 8.210 nan 0.000 0.413 92 A N 0.344 123.213 122.820 0.082 0.000 1.930 92 A HA -0.232 4.089 4.320 0.002 0.000 0.217 92 A C 2.171 179.789 177.584 0.057 0.000 1.175 92 A CA 1.871 53.975 52.037 0.112 0.000 0.627 92 A CB -0.863 18.267 19.000 0.217 0.000 0.815 92 A HN 0.522 nan 8.150 nan 0.000 0.443 93 N N -0.662 118.047 118.700 0.014 0.000 2.216 93 N HA -0.147 4.594 4.740 0.002 0.000 0.183 93 N C 0.729 176.177 175.510 -0.103 0.000 1.017 93 N CA 1.367 54.397 53.050 -0.032 0.000 0.861 93 N CB -0.048 38.419 38.487 -0.033 0.000 0.986 93 N HN 0.341 nan 8.380 nan 0.000 0.428 94 D N -1.004 119.283 120.400 -0.188 0.000 2.213 94 D HA -0.026 4.615 4.640 0.002 0.000 0.205 94 D C 0.747 176.652 176.300 -0.659 0.000 0.961 94 D CA 1.121 54.835 54.000 -0.476 0.000 0.853 94 D CB 0.104 40.440 40.800 -0.773 0.000 0.967 94 D HN 0.416 nan 8.370 nan 0.000 0.496 95 Y N -0.623 119.676 120.300 -0.002 0.000 3.154 95 Y HA 0.286 4.837 4.550 0.001 0.000 0.179 95 Y C 0.747 176.646 175.900 -0.001 0.000 0.900 95 Y CA -0.285 57.811 58.100 -0.006 0.000 1.743 95 Y CB 0.459 38.909 38.460 -0.016 0.000 1.362 95 Y HN -0.255 nan 8.280 nan 0.000 0.414 96 S N -1.912 113.904 115.700 0.194 0.000 2.543 96 S HA 0.141 4.612 4.470 0.002 0.000 0.274 96 S C -0.547 174.106 174.600 0.088 0.000 1.149 96 S CA -0.681 57.587 58.200 0.113 0.000 0.866 96 S CB 0.358 63.610 63.200 0.086 0.000 1.111 96 S HN 0.344 nan 8.310 nan 0.000 0.457 97 Y N 4.039 124.321 120.300 -0.031 0.000 2.384 97 Y HA -0.029 4.521 4.550 0.001 0.000 0.289 97 Y C 1.633 177.461 175.900 -0.120 0.000 1.152 97 Y CA 2.188 60.239 58.100 -0.082 0.000 1.258 97 Y CB -0.207 38.208 38.460 -0.075 0.000 0.979 97 Y HN 0.721 nan 8.280 nan 0.000 0.549 98 N N 0.570 119.195 118.700 -0.124 0.000 2.453 98 N HA -0.130 4.611 4.740 0.002 0.000 0.183 98 N C 1.031 176.405 175.510 -0.227 0.000 1.041 98 N CA 1.368 54.306 53.050 -0.187 0.000 0.900 98 N CB -0.173 38.279 38.487 -0.058 0.000 0.961 98 N HN 0.612 nan 8.380 nan 0.000 0.443 99 E N 0.049 120.130 120.200 -0.198 0.000 2.474 99 E HA 0.005 4.355 4.350 0.002 0.000 0.195 99 E C 1.777 178.240 176.600 -0.228 0.000 1.039 99 E CA -0.120 56.180 56.400 -0.166 0.000 0.881 99 E CB 0.403 30.044 29.700 -0.098 0.000 0.970 99 E HN 0.191 nan 8.360 nan 0.000 0.486 100 V N -1.175 118.481 119.914 -0.429 0.000 2.380 100 V HA -0.299 3.822 4.120 0.002 0.000 0.251 100 V C 1.802 177.701 176.094 -0.325 0.000 1.063 100 V CA 1.677 63.695 62.300 -0.470 0.000 1.055 100 V CB -0.858 30.506 31.823 -0.764 0.000 0.657 100 V HN 0.193 nan 8.190 nan 0.000 0.455 101 F N 1.579 121.446 119.950 -0.138 0.000 2.383 101 F HA 0.049 4.577 4.527 0.002 0.000 0.287 101 F C 2.901 178.651 175.800 -0.083 0.000 1.069 101 F CA 0.728 58.669 58.000 -0.098 0.000 1.402 101 F CB -0.395 38.540 39.000 -0.107 0.000 1.116 101 F HN 0.266 nan 8.300 nan 0.000 0.549 102 S N 0.759 116.506 115.700 0.078 0.000 2.368 102 S HA -0.197 4.274 4.470 0.002 0.000 0.225 102 S C 1.803 176.398 174.600 -0.009 0.000 1.030 102 S CA 0.998 59.209 58.200 0.017 0.000 0.999 102 S CB -0.554 62.632 63.200 -0.023 0.000 0.844 102 S HN 0.312 nan 8.310 nan 0.000 0.459 103 K N 1.056 121.436 120.400 -0.033 0.000 2.097 103 K HA -0.070 4.251 4.320 0.002 0.000 0.206 103 K C 2.630 179.227 176.600 -0.006 0.000 1.049 103 K CA 1.554 57.816 56.287 -0.042 0.000 0.933 103 K CB -0.224 32.239 32.500 -0.061 0.000 0.717 103 K HN 0.573 nan 8.250 nan 0.000 0.442 104 Q N 0.299 120.115 119.800 0.026 0.000 2.123 104 Q HA -0.066 4.275 4.340 0.002 0.000 0.199 104 Q C 2.109 178.126 176.000 0.028 0.000 0.966 104 Q CA 0.976 56.803 55.803 0.040 0.000 0.845 104 Q CB -0.023 28.762 28.738 0.078 0.000 0.907 104 Q HN 0.320 nan 8.270 nan 0.000 0.439 105 I N 0.390 120.976 120.570 0.028 0.000 2.315 105 I HA -0.254 3.917 4.170 0.002 0.000 0.248 105 I C 2.322 178.439 176.117 0.001 0.000 1.117 105 I CA 1.026 62.332 61.300 0.010 0.000 1.404 105 I CB -0.168 37.832 38.000 0.001 0.000 1.071 105 I HN 0.115 nan 8.210 nan 0.000 0.419 106 R N 0.659 121.156 120.500 -0.005 0.000 2.120 106 R HA -0.122 4.219 4.340 0.002 0.000 0.234 106 R C 2.352 178.648 176.300 -0.006 0.000 1.123 106 R CA 1.495 57.589 56.100 -0.010 0.000 0.975 106 R CB -0.377 29.910 30.300 -0.023 0.000 0.866 106 R HN 0.380 nan 8.270 nan 0.000 0.446 107 A N 0.663 123.482 122.820 -0.002 0.000 1.898 107 A HA -0.001 4.319 4.320 0.002 0.000 0.214 107 A C 2.051 179.639 177.584 0.006 0.000 1.183 107 A CA 0.779 52.818 52.037 0.002 0.000 0.622 107 A CB -0.133 18.870 19.000 0.005 0.000 0.824 107 A HN 0.142 nan 8.150 nan 0.000 0.444 108 L N -0.610 120.618 121.223 0.009 0.000 2.354 108 L HA 0.175 4.516 4.340 0.002 0.000 0.212 108 L C 1.629 178.505 176.870 0.008 0.000 1.091 108 L CA 0.116 54.963 54.840 0.011 0.000 0.828 108 L CB -0.339 41.730 42.059 0.016 0.000 0.973 108 L HN 0.406 nan 8.230 nan 0.000 0.461 109 G N 0.330 109.133 108.800 0.005 0.000 2.442 109 G HA2 0.342 4.303 3.960 0.002 0.000 0.249 109 G HA3 0.342 4.303 3.960 0.002 0.000 0.249 109 G C -0.519 174.384 174.900 0.005 0.000 1.263 109 G CA -0.208 44.894 45.100 0.003 0.000 0.846 109 G HN 0.032 nan 8.290 nan 0.000 0.555 110 Q N 1.479 121.283 119.800 0.006 0.000 2.413 110 Q HA 0.324 4.665 4.340 0.002 0.000 0.276 110 Q C -2.574 173.430 176.000 0.008 0.000 1.099 110 Q CA -1.931 53.876 55.803 0.007 0.000 0.814 110 Q CB 2.912 31.654 28.738 0.007 0.000 1.379 110 Q HN 0.360 nan 8.270 nan 0.000 0.436 111 P HA -0.051 nan 4.420 nan 0.000 0.262 111 P C 0.634 177.938 177.300 0.007 0.000 1.182 111 P CA 1.198 64.303 63.100 0.008 0.000 0.761 111 P CB 0.323 32.026 31.700 0.006 0.000 0.795 112 G N 2.150 110.955 108.800 0.008 0.000 2.213 112 G HA2 -0.180 3.781 3.960 0.002 0.000 0.236 112 G HA3 -0.180 3.781 3.960 0.002 0.000 0.236 112 G C 0.095 174.999 174.900 0.007 0.000 0.991 112 G CA -0.158 44.946 45.100 0.006 0.000 0.629 112 G HN 0.496 nan 8.290 nan 0.000 0.517 113 D N -0.210 120.195 120.400 0.008 0.000 2.371 113 D HA 0.565 5.206 4.640 0.002 0.000 0.242 113 D C 0.431 176.732 176.300 0.003 0.000 1.218 113 D CA 0.130 54.134 54.000 0.007 0.000 0.945 113 D CB 1.635 42.439 40.800 0.007 0.000 1.137 113 D HN 0.206 nan 8.370 nan 0.000 0.464 114 V N 1.314 121.228 119.914 -0.001 0.000 2.735 114 V HA 0.315 4.436 4.120 0.002 0.000 0.310 114 V C -0.608 175.458 176.094 -0.046 0.000 1.061 114 V CA -0.888 61.400 62.300 -0.020 0.000 0.913 114 V CB 2.065 33.878 31.823 -0.017 0.000 1.005 114 V HN 0.284 nan 8.190 nan 0.000 0.428 115 L N 5.438 126.614 121.223 -0.078 0.000 2.296 115 L HA 0.653 4.994 4.340 0.002 0.000 0.286 115 L C -0.847 175.918 176.870 -0.175 0.000 1.023 115 L CA -0.313 54.455 54.840 -0.120 0.000 0.812 115 L CB 1.398 43.381 42.059 -0.127 0.000 1.223 115 L HN 0.621 nan 8.230 nan 0.000 0.421 116 L N 6.046 127.125 121.223 -0.240 0.000 2.270 116 L HA 0.736 5.077 4.340 0.002 0.000 0.286 116 L C -0.301 176.392 176.870 -0.295 0.000 1.059 116 L CA -0.207 54.432 54.840 -0.336 0.000 0.839 116 L CB 0.579 42.298 42.059 -0.567 0.000 1.221 116 L HN 0.765 nan 8.230 nan 0.000 0.431 117 A N 7.070 129.738 122.820 -0.253 0.000 2.249 117 A HA 0.701 5.022 4.320 0.002 0.000 0.314 117 A C -0.467 176.988 177.584 -0.215 0.000 1.290 117 A CA -0.426 51.476 52.037 -0.225 0.000 0.893 117 A CB 0.008 18.902 19.000 -0.176 0.000 1.165 117 A HN 0.691 nan 8.150 nan 0.000 0.530 118 I N 2.187 122.638 120.570 -0.199 0.000 2.378 118 I HA 0.549 4.720 4.170 0.002 0.000 0.291 118 I C 0.152 176.244 176.117 -0.042 0.000 0.992 118 I CA -0.280 60.924 61.300 -0.160 0.000 1.154 118 I CB 1.855 39.763 38.000 -0.155 0.000 1.315 118 I HN 0.561 nan 8.210 nan 0.000 0.448 119 S N 2.726 118.445 115.700 0.032 0.000 2.563 119 S HA 0.219 4.689 4.470 0.002 0.000 0.279 119 S C 0.519 175.199 174.600 0.133 0.000 1.155 119 S CA -0.301 57.944 58.200 0.074 0.000 0.928 119 S CB 1.452 64.673 63.200 0.036 0.000 1.107 119 S HN 0.810 nan 8.310 nan 0.000 0.462 120 T N 0.842 115.445 114.554 0.082 0.000 3.055 120 T HA 0.029 4.380 4.350 0.002 0.000 0.265 120 T C 1.539 176.243 174.700 0.007 0.000 1.111 120 T CA 1.331 63.440 62.100 0.015 0.000 1.118 120 T CB -0.287 68.542 68.868 -0.065 0.000 0.909 120 T HN 0.740 nan 8.240 nan 0.000 0.501 121 S N -0.162 115.549 115.700 0.019 0.000 2.506 121 S HA 0.492 4.963 4.470 0.002 0.000 0.219 121 S C 2.015 176.621 174.600 0.011 0.000 1.031 121 S CA 0.498 58.703 58.200 0.009 0.000 0.911 121 S CB -0.282 62.925 63.200 0.011 0.000 0.812 121 S HN 1.135 nan 8.310 nan 0.000 0.497 122 G N 2.087 110.898 108.800 0.018 0.000 2.179 122 G HA2 -0.248 3.712 3.960 0.002 0.000 0.260 122 G HA3 -0.248 3.712 3.960 0.002 0.000 0.260 122 G C 0.487 175.393 174.900 0.010 0.000 0.977 122 G CA 0.372 45.476 45.100 0.007 0.000 0.641 122 G HN 0.523 nan 8.290 nan 0.000 0.533 123 N N 0.458 119.169 118.700 0.018 0.000 2.214 123 N HA 0.183 4.924 4.740 0.002 0.000 0.214 123 N C 0.271 175.801 175.510 0.033 0.000 1.132 123 N CA 0.307 53.369 53.050 0.020 0.000 0.856 123 N CB 0.663 39.161 38.487 0.017 0.000 1.020 123 N HN 0.311 nan 8.380 nan 0.000 0.509 124 S N 0.749 116.476 115.700 0.045 0.000 2.488 124 S HA 0.255 4.726 4.470 0.002 0.000 0.278 124 S C 1.446 176.079 174.600 0.056 0.000 1.259 124 S CA -0.413 57.828 58.200 0.069 0.000 1.061 124 S CB 1.523 64.784 63.200 0.102 0.000 0.910 124 S HN 0.357 nan 8.310 nan 0.000 0.491 125 A N 4.378 127.227 122.820 0.049 0.000 1.908 125 A HA -0.215 4.106 4.320 0.002 0.000 0.218 125 A C 1.934 179.518 177.584 -0.000 0.000 1.181 125 A CA 1.880 53.931 52.037 0.023 0.000 0.627 125 A CB -0.950 18.064 19.000 0.023 0.000 0.818 125 A HN 0.981 nan 8.150 nan 0.000 0.445 126 N N -0.280 118.401 118.700 -0.031 0.000 2.223 126 N HA -0.123 4.618 4.740 0.002 0.000 0.185 126 N C 1.347 176.929 175.510 0.122 0.000 1.016 126 N CA 1.460 54.456 53.050 -0.091 0.000 0.863 126 N CB -0.385 37.824 38.487 -0.463 0.000 0.983 126 N HN 0.240 nan 8.380 nan 0.000 0.429 127 V N 1.233 121.242 119.914 0.159 0.000 2.453 127 V HA -0.110 4.011 4.120 0.002 0.000 0.247 127 V C 2.374 178.482 176.094 0.023 0.000 1.048 127 V CA 1.008 63.377 62.300 0.116 0.000 1.049 127 V CB -0.469 31.390 31.823 0.061 0.000 0.672 127 V HN 0.300 nan 8.190 nan 0.000 0.457 128 I N -0.281 120.298 120.570 0.014 0.000 2.179 128 I HA -0.307 3.864 4.170 0.002 0.000 0.242 128 I C 2.701 178.805 176.117 -0.021 0.000 1.088 128 I CA 1.695 62.989 61.300 -0.011 0.000 1.357 128 I CB -0.289 37.711 38.000 -0.000 0.000 1.051 128 I HN 0.339 nan 8.210 nan 0.000 0.409 129 Q N 0.078 119.872 119.800 -0.011 0.000 2.291 129 Q HA -0.157 4.184 4.340 0.002 0.000 0.205 129 Q C 2.308 178.296 176.000 -0.021 0.000 0.970 129 Q CA 1.313 57.103 55.803 -0.021 0.000 0.876 129 Q CB -0.035 28.684 28.738 -0.032 0.000 0.935 129 Q HN 0.586 nan 8.270 nan 0.000 0.455 130 A N 0.715 123.538 122.820 0.005 0.000 1.897 130 A HA -0.132 4.189 4.320 0.002 0.000 0.215 130 A C 1.935 179.463 177.584 -0.094 0.000 1.181 130 A CA 0.789 52.824 52.037 -0.002 0.000 0.620 130 A CB -0.448 18.572 19.000 0.033 0.000 0.821 130 A HN 0.289 nan 8.150 nan 0.000 0.443 131 I N -0.596 119.890 120.570 -0.139 0.000 2.163 131 I HA -0.298 3.872 4.170 0.002 0.000 0.243 131 I C 2.781 178.680 176.117 -0.364 0.000 1.085 131 I CA 1.905 63.032 61.300 -0.289 0.000 1.347 131 I CB -0.280 37.564 38.000 -0.259 0.000 1.044 131 I HN 0.420 nan 8.210 nan 0.000 0.408 132 Q N 1.323 121.023 119.800 -0.167 0.000 2.124 132 Q HA -0.151 4.189 4.340 0.002 0.000 0.202 132 Q C 2.110 178.085 176.000 -0.042 0.000 0.977 132 Q CA 2.178 57.943 55.803 -0.063 0.000 0.850 132 Q CB -0.288 28.445 28.738 -0.008 0.000 0.901 132 Q HN 0.485 nan 8.270 nan 0.000 0.429 133 A N 0.136 122.923 122.820 -0.055 0.000 1.930 133 A HA 0.029 4.350 4.320 0.002 0.000 0.217 133 A C 2.264 179.830 177.584 -0.030 0.000 1.175 133 A CA 1.629 53.647 52.037 -0.030 0.000 0.627 133 A CB -1.025 17.960 19.000 -0.026 0.000 0.815 133 A HN 0.514 nan 8.150 nan 0.000 0.443 134 A N -0.843 121.927 122.820 -0.083 0.000 1.930 134 A HA -0.149 4.172 4.320 0.002 0.000 0.217 134 A C 1.896 179.499 177.584 0.032 0.000 1.175 134 A CA 1.583 53.582 52.037 -0.062 0.000 0.627 134 A CB -0.908 18.013 19.000 -0.132 0.000 0.815 134 A HN 0.760 nan 8.150 nan 0.000 0.443 135 H N -0.508 118.551 119.070 -0.018 0.000 2.357 135 H HA -0.103 4.454 4.556 0.001 0.000 0.301 135 H C 1.316 176.636 175.328 -0.014 0.000 1.082 135 H CA 0.858 56.897 56.048 -0.016 0.000 1.342 135 H CB 0.078 29.831 29.762 -0.015 0.000 1.389 135 H HN 0.404 nan 8.280 nan 0.000 0.511 136 D N 0.304 120.774 120.400 0.116 0.000 2.263 136 D HA -0.086 4.555 4.640 0.002 0.000 0.208 136 D C 1.494 177.815 176.300 0.036 0.000 0.971 136 D CA 0.745 54.778 54.000 0.056 0.000 0.867 136 D CB 0.025 40.843 40.800 0.030 0.000 0.929 136 D HN 0.200 nan 8.370 nan 0.000 0.492 137 R N 0.570 121.091 120.500 0.035 0.000 2.388 137 R HA 0.113 4.454 4.340 0.002 0.000 0.247 137 R C -0.080 176.236 176.300 0.027 0.000 0.931 137 R CA -0.193 55.920 56.100 0.021 0.000 1.082 137 R CB -0.254 30.053 30.300 0.011 0.000 1.135 137 R HN 0.219 nan 8.270 nan 0.000 0.525 138 E N 0.422 120.647 120.200 0.042 0.000 2.389 138 E HA -0.211 4.139 4.350 0.002 0.000 0.243 138 E C -0.603 176.021 176.600 0.039 0.000 1.154 138 E CA 0.565 56.986 56.400 0.036 0.000 0.723 138 E CB -1.116 28.593 29.700 0.015 0.000 1.261 138 E HN 0.293 nan 8.360 nan 0.000 0.390 139 M N 0.317 119.953 119.600 0.060 0.000 2.528 139 M HA 0.478 4.959 4.480 0.002 0.000 0.318 139 M C 0.274 176.619 176.300 0.074 0.000 1.195 139 M CA -0.740 54.586 55.300 0.044 0.000 1.000 139 M CB 1.255 33.865 32.600 0.017 0.000 1.615 139 M HN 0.031 nan 8.290 nan 0.000 0.469 140 L N 1.183 122.431 121.223 0.040 0.000 2.399 140 L HA 0.633 4.974 4.340 0.002 0.000 0.265 140 L C -0.779 176.101 176.870 0.017 0.000 1.089 140 L CA -0.954 53.914 54.840 0.048 0.000 0.802 140 L CB 1.598 43.669 42.059 0.020 0.000 1.180 140 L HN 0.379 nan 8.230 nan 0.000 0.454 141 V N 2.228 122.155 119.914 0.022 0.000 2.540 141 V HA 0.365 4.486 4.120 0.002 0.000 0.302 141 V C -0.265 175.798 176.094 -0.053 0.000 1.035 141 V CA -0.642 61.632 62.300 -0.043 0.000 0.873 141 V CB 2.200 33.978 31.823 -0.075 0.000 0.992 141 V HN 0.374 nan 8.190 nan 0.000 0.428 142 V N 4.125 123.977 119.914 -0.104 0.000 2.334 142 V HA 0.710 4.830 4.120 0.002 0.000 0.281 142 V C 0.391 176.390 176.094 -0.160 0.000 1.016 142 V CA -0.434 61.795 62.300 -0.118 0.000 0.832 142 V CB 1.524 33.256 31.823 -0.150 0.000 0.999 142 V HN 0.982 nan 8.190 nan 0.000 0.439 143 A N 6.536 129.275 122.820 -0.134 0.000 2.260 143 A HA 0.783 5.104 4.320 0.002 0.000 0.314 143 A C -0.610 176.858 177.584 -0.194 0.000 1.257 143 A CA -0.446 51.498 52.037 -0.155 0.000 0.871 143 A CB 0.448 19.384 19.000 -0.107 0.000 1.166 143 A HN 0.819 nan 8.150 nan 0.000 0.522 144 L N 3.732 124.783 121.223 -0.287 0.000 2.255 144 L HA 0.458 4.799 4.340 0.002 0.000 0.289 144 L C 0.784 177.475 176.870 -0.297 0.000 1.046 144 L CA -0.130 54.420 54.840 -0.484 0.000 0.816 144 L CB 1.201 42.706 42.059 -0.923 0.000 1.197 144 L HN 0.996 nan 8.230 nan 0.000 0.427 145 T N -0.085 114.448 114.554 -0.034 0.000 2.645 145 T HA 0.931 5.282 4.350 0.002 0.000 0.273 145 T C -0.112 174.708 174.700 0.200 0.000 0.960 145 T CA -0.371 61.796 62.100 0.112 0.000 1.051 145 T CB 2.264 71.134 68.868 0.004 0.000 1.366 145 T HN 0.565 nan 8.240 nan 0.000 0.536 146 G N -1.569 107.269 108.800 0.063 0.000 2.682 146 G HA2 0.616 4.577 3.960 0.002 0.000 0.303 146 G HA3 0.616 4.577 3.960 0.002 0.000 0.303 146 G C -0.596 174.293 174.900 -0.018 0.000 1.341 146 G CA -0.466 44.633 45.100 -0.001 0.000 0.784 146 G HN 0.919 nan 8.290 nan 0.000 0.497 147 R N -1.204 119.278 120.500 -0.030 0.000 3.853 147 R HA -0.257 4.084 4.340 0.002 0.000 0.440 147 R C 0.861 177.146 176.300 -0.024 0.000 0.241 147 R CA 2.155 58.240 56.100 -0.025 0.000 1.395 147 R CB -1.191 29.098 30.300 -0.019 0.000 0.984 147 R HN 0.746 nan 8.270 nan 0.000 0.570 148 D N 0.767 121.155 120.400 -0.020 0.000 2.388 148 D HA 0.206 4.847 4.640 0.002 0.000 0.221 148 D C 1.103 177.388 176.300 -0.024 0.000 1.133 148 D CA 0.745 54.732 54.000 -0.022 0.000 0.831 148 D CB 0.635 41.425 40.800 -0.015 0.000 0.962 148 D HN 0.882 nan 8.370 nan 0.000 0.502 149 G N -0.331 108.454 108.800 -0.024 0.000 2.320 149 G HA2 -0.173 3.788 3.960 0.002 0.000 0.242 149 G HA3 -0.173 3.788 3.960 0.002 0.000 0.242 149 G C 1.093 175.984 174.900 -0.015 0.000 1.033 149 G CA 0.524 45.608 45.100 -0.026 0.000 0.620 149 G HN 1.314 nan 8.290 nan 0.000 0.517 150 G N -0.536 108.258 108.800 -0.010 0.000 2.578 150 G HA2 0.164 4.125 3.960 0.002 0.000 0.275 150 G HA3 0.164 4.125 3.960 0.002 0.000 0.275 150 G C 1.665 176.563 174.900 -0.003 0.000 1.271 150 G CA 1.569 46.667 45.100 -0.004 0.000 0.941 150 G HN 1.895 nan 8.290 nan 0.000 0.564 151 G N -1.085 107.716 108.800 0.001 0.000 2.443 151 G HA2 0.051 4.012 3.960 0.002 0.000 0.219 151 G HA3 0.051 4.012 3.960 0.002 0.000 0.219 151 G C 1.940 176.840 174.900 -0.000 0.000 1.131 151 G CA 1.730 46.831 45.100 0.003 0.000 0.775 151 G HN 0.618 nan 8.290 nan 0.000 0.547 152 M N 0.802 120.399 119.600 -0.006 0.000 2.086 152 M HA -0.028 4.453 4.480 0.002 0.000 0.261 152 M C 3.066 179.359 176.300 -0.012 0.000 1.067 152 M CA 1.499 56.790 55.300 -0.016 0.000 1.116 152 M CB -0.228 32.356 32.600 -0.026 0.000 1.348 152 M HN 0.306 nan 8.290 nan 0.000 0.407 153 A N 0.319 123.130 122.820 -0.014 0.000 1.908 153 A HA -0.192 4.129 4.320 0.002 0.000 0.218 153 A C 2.180 179.766 177.584 0.003 0.000 1.181 153 A CA 2.292 54.321 52.037 -0.013 0.000 0.627 153 A CB -1.045 17.942 19.000 -0.022 0.000 0.818 153 A HN 0.610 nan 8.150 nan 0.000 0.445 154 S N -0.533 115.170 115.700 0.006 0.000 2.507 154 S HA 0.099 4.570 4.470 0.002 0.000 0.235 154 S C 1.470 176.087 174.600 0.028 0.000 0.988 154 S CA 0.980 59.188 58.200 0.013 0.000 0.944 154 S CB -0.312 62.894 63.200 0.009 0.000 0.762 154 S HN 0.451 nan 8.310 nan 0.000 0.526 155 L N 0.452 121.699 121.223 0.040 0.000 2.529 155 L HA 0.328 4.669 4.340 0.002 0.000 0.223 155 L C 0.413 177.376 176.870 0.155 0.000 1.113 155 L CA 0.035 54.925 54.840 0.082 0.000 0.861 155 L CB -0.081 42.016 42.059 0.063 0.000 1.012 155 L HN 0.272 nan 8.230 nan 0.000 0.461 156 L N 0.950 122.236 121.223 0.105 0.000 2.456 156 L HA 0.077 4.417 4.340 0.002 0.000 0.272 156 L C 0.034 176.950 176.870 0.076 0.000 1.189 156 L CA 0.107 55.026 54.840 0.132 0.000 0.846 156 L CB 0.457 42.554 42.059 0.063 0.000 1.111 156 L HN 0.056 nan 8.230 nan 0.000 0.475 157 L N 3.608 124.859 121.223 0.046 0.000 2.400 157 L HA 0.307 4.648 4.340 0.002 0.000 0.264 157 L C -1.391 175.470 176.870 -0.015 0.000 1.061 157 L CA -1.667 53.139 54.840 -0.056 0.000 0.799 157 L CB 0.731 42.662 42.059 -0.214 0.000 1.240 157 L HN 0.360 nan 8.230 nan 0.000 0.461 158 P HA -0.173 nan 4.420 nan 0.000 0.216 158 P C 0.480 177.779 177.300 -0.001 0.000 1.150 158 P CA 1.189 64.284 63.100 -0.008 0.000 0.843 158 P CB 0.233 31.922 31.700 -0.018 0.000 0.787 159 E N -1.276 118.919 120.200 -0.009 0.000 2.478 159 E HA 0.017 4.368 4.350 0.002 0.000 0.194 159 E C 0.365 176.976 176.600 0.019 0.000 1.045 159 E CA 0.345 56.746 56.400 0.001 0.000 0.868 159 E CB -0.616 29.079 29.700 -0.009 0.000 0.885 159 E HN 0.334 nan 8.360 nan 0.000 0.505 160 D N 0.205 120.626 120.400 0.035 0.000 2.358 160 D HA 0.219 4.860 4.640 0.002 0.000 0.244 160 D C -0.353 175.973 176.300 0.045 0.000 1.163 160 D CA -0.222 53.808 54.000 0.051 0.000 0.945 160 D CB 1.544 42.399 40.800 0.092 0.000 1.152 160 D HN -0.209 nan 8.370 nan 0.000 0.451 161 V N 0.790 120.724 119.914 0.034 0.000 2.638 161 V HA 0.241 4.361 4.120 0.002 0.000 0.306 161 V C -0.132 175.974 176.094 0.020 0.000 1.052 161 V CA -0.759 61.577 62.300 0.060 0.000 0.885 161 V CB 1.958 33.816 31.823 0.058 0.000 0.999 161 V HN 0.436 nan 8.190 nan 0.000 0.424 162 E N 4.313 124.523 120.200 0.017 0.000 2.171 162 E HA 0.609 4.960 4.350 0.002 0.000 0.271 162 E C -1.319 175.181 176.600 -0.166 0.000 0.916 162 E CA -0.665 55.683 56.400 -0.087 0.000 0.774 162 E CB 1.652 31.281 29.700 -0.117 0.000 1.128 162 E HN 0.667 nan 8.360 nan 0.000 0.403 163 I N 5.169 125.649 120.570 -0.150 0.000 2.460 163 I HA 0.279 4.450 4.170 0.002 0.000 0.277 163 I C -0.112 175.926 176.117 -0.132 0.000 1.057 163 I CA -0.463 60.753 61.300 -0.141 0.000 1.179 163 I CB 0.951 38.900 38.000 -0.085 0.000 1.329 163 I HN 0.319 nan 8.210 nan 0.000 0.478 164 R N 6.102 126.488 120.500 -0.191 0.000 2.198 164 R HA 0.456 4.796 4.340 0.002 0.000 0.339 164 R C -0.898 175.367 176.300 -0.059 0.000 1.020 164 R CA -0.508 55.529 56.100 -0.105 0.000 0.864 164 R CB 1.067 31.279 30.300 -0.148 0.000 1.105 164 R HN 0.327 nan 8.270 nan 0.000 0.463 165 V N 7.431 127.354 119.914 0.015 0.000 2.585 165 V HA 0.112 4.233 4.120 0.002 0.000 0.296 165 V C -1.533 174.541 176.094 -0.033 0.000 1.035 165 V CA -1.069 61.227 62.300 -0.006 0.000 1.084 165 V CB 1.164 32.968 31.823 -0.030 0.000 0.953 165 V HN 0.790 nan 8.190 nan 0.000 0.483 166 P HA 0.153 nan 4.420 nan 0.000 0.230 166 P C -0.318 176.963 177.300 -0.031 0.000 1.791 166 P CA 0.428 63.511 63.100 -0.029 0.000 1.020 166 P CB 0.500 32.189 31.700 -0.018 0.000 1.977 167 S N 1.008 116.683 115.700 -0.040 0.000 2.565 167 S HA 0.414 4.885 4.470 0.002 0.000 0.269 167 S C 0.148 174.721 174.600 -0.045 0.000 1.153 167 S CA -0.659 57.514 58.200 -0.045 0.000 0.835 167 S CB 1.634 64.797 63.200 -0.062 0.000 1.122 167 S HN 0.068 nan 8.310 nan 0.000 0.462 168 K N 1.215 121.591 120.400 -0.039 0.000 2.402 168 K HA 0.381 4.701 4.320 0.002 0.000 0.204 168 K C -0.376 176.200 176.600 -0.040 0.000 1.056 168 K CA -0.041 56.226 56.287 -0.035 0.000 1.069 168 K CB 0.377 32.863 32.500 -0.023 0.000 0.888 168 K HN 0.470 nan 8.250 nan 0.000 0.546 169 I N 1.715 122.255 120.570 -0.049 0.000 2.304 169 I HA 0.069 4.240 4.170 0.002 0.000 0.291 169 I C 1.339 177.412 176.117 -0.073 0.000 1.018 169 I CA 0.104 61.373 61.300 -0.051 0.000 1.260 169 I CB 1.057 39.029 38.000 -0.046 0.000 1.390 169 I HN -0.014 nan 8.210 nan 0.000 0.475 170 T N 5.123 119.638 114.554 -0.065 0.000 2.665 170 T HA -0.221 4.130 4.350 0.002 0.000 0.268 170 T C 1.897 176.537 174.700 -0.099 0.000 1.035 170 T CA 2.306 64.358 62.100 -0.080 0.000 1.151 170 T CB 0.145 68.983 68.868 -0.049 0.000 0.862 170 T HN 0.780 nan 8.240 nan 0.000 0.438 171 A N 1.449 124.223 122.820 -0.076 0.000 1.969 171 A HA -0.079 4.242 4.320 0.002 0.000 0.218 171 A C 2.386 179.906 177.584 -0.106 0.000 1.169 171 A CA 0.994 52.982 52.037 -0.082 0.000 0.635 171 A CB -0.276 18.688 19.000 -0.061 0.000 0.810 171 A HN 0.224 nan 8.150 nan 0.000 0.445 172 R N -0.261 120.176 120.500 -0.105 0.000 2.073 172 R HA 0.057 4.398 4.340 0.002 0.000 0.229 172 R C 1.941 178.149 176.300 -0.154 0.000 1.120 172 R CA 1.230 57.263 56.100 -0.112 0.000 0.967 172 R CB -0.837 29.410 30.300 -0.087 0.000 0.862 172 R HN 0.634 nan 8.270 nan 0.000 0.436 173 I N 1.285 121.736 120.570 -0.199 0.000 2.286 173 I HA -0.285 3.886 4.170 0.002 0.000 0.248 173 I C 2.382 178.189 176.117 -0.517 0.000 1.115 173 I CA 1.342 62.432 61.300 -0.351 0.000 1.392 173 I CB -0.283 37.494 38.000 -0.371 0.000 1.065 173 I HN 0.180 nan 8.210 nan 0.000 0.418 174 Q N 0.470 120.070 119.800 -0.334 0.000 2.119 174 Q HA -0.227 4.114 4.340 0.002 0.000 0.201 174 Q C 2.100 178.016 176.000 -0.140 0.000 0.972 174 Q CA 1.442 57.115 55.803 -0.217 0.000 0.847 174 Q CB -0.065 28.602 28.738 -0.118 0.000 0.903 174 Q HN 0.518 nan 8.270 nan 0.000 0.433 175 E N -0.238 119.879 120.200 -0.138 0.000 2.077 175 E HA -0.153 4.198 4.350 0.002 0.000 0.193 175 E C 1.968 178.520 176.600 -0.081 0.000 0.989 175 E CA 1.214 57.550 56.400 -0.106 0.000 0.800 175 E CB 0.128 29.761 29.700 -0.111 0.000 0.746 175 E HN 0.092 nan 8.360 nan 0.000 0.452 176 V N 0.551 120.413 119.914 -0.087 0.000 2.548 176 V HA -0.225 3.896 4.120 0.002 0.000 0.249 176 V C 1.793 177.916 176.094 0.049 0.000 1.055 176 V CA 1.717 64.000 62.300 -0.028 0.000 1.065 176 V CB -0.549 31.257 31.823 -0.030 0.000 0.681 176 V HN 0.378 nan 8.190 nan 0.000 0.462 177 H N -0.905 118.112 119.070 -0.090 0.000 2.387 177 H HA -0.159 4.397 4.556 0.001 0.000 0.299 177 H C 2.230 177.468 175.328 -0.150 0.000 1.090 177 H CA 1.401 57.385 56.048 -0.106 0.000 1.332 177 H CB 0.156 29.856 29.762 -0.104 0.000 1.386 177 H HN 0.317 nan 8.280 nan 0.000 0.516 178 L N 0.985 122.173 121.223 -0.060 0.000 2.046 178 L HA -0.136 4.205 4.340 0.002 0.000 0.208 178 L C 2.191 178.872 176.870 -0.315 0.000 1.077 178 L CA 1.194 55.875 54.840 -0.265 0.000 0.747 178 L CB -0.555 41.337 42.059 -0.278 0.000 0.896 178 L HN 0.207 nan 8.230 nan 0.000 0.432 179 L N 0.064 121.221 121.223 -0.111 0.000 2.056 179 L HA 0.015 4.356 4.340 0.002 0.000 0.207 179 L C 2.496 179.373 176.870 0.011 0.000 1.078 179 L CA 2.030 56.872 54.840 0.004 0.000 0.749 179 L CB -1.244 40.841 42.059 0.044 0.000 0.901 179 L HN 0.248 nan 8.230 nan 0.000 0.433 180 A N -0.051 122.765 122.820 -0.007 0.000 1.908 180 A HA -0.216 4.105 4.320 0.002 0.000 0.218 180 A C 2.299 179.867 177.584 -0.027 0.000 1.181 180 A CA 2.292 54.326 52.037 -0.006 0.000 0.627 180 A CB -0.974 18.016 19.000 -0.016 0.000 0.818 180 A HN 0.546 nan 8.150 nan 0.000 0.445 181 I N -1.360 119.168 120.570 -0.070 0.000 2.226 181 I HA -0.275 3.896 4.170 0.002 0.000 0.245 181 I C 2.338 178.459 176.117 0.006 0.000 1.100 181 I CA 1.568 62.857 61.300 -0.019 0.000 1.374 181 I CB -0.471 37.513 38.000 -0.027 0.000 1.057 181 I HN 0.475 nan 8.210 nan 0.000 0.413 182 H N -0.972 118.098 119.070 0.000 0.000 2.421 182 H HA -0.163 4.394 4.556 0.002 0.000 0.298 182 H C 2.428 177.652 175.328 -0.174 0.000 1.087 182 H CA 1.302 57.307 56.048 -0.071 0.000 1.330 182 H CB 0.008 29.871 29.762 0.168 0.000 1.388 182 H HN 0.412 nan 8.280 nan 0.000 0.526 183 C N 0.320 119.658 119.300 0.065 0.000 2.466 183 C HA -0.090 4.371 4.460 0.002 0.000 0.278 183 C C 2.686 177.659 174.990 -0.028 0.000 1.288 183 C CA 0.480 59.517 59.018 0.033 0.000 1.722 183 C CB -0.818 26.952 27.740 0.049 0.000 2.017 183 C HN 0.492 nan 8.230 nan 0.000 0.488 184 L N 0.096 121.304 121.223 -0.025 0.000 2.046 184 L HA -0.193 4.148 4.340 0.002 0.000 0.208 184 L C 2.649 179.482 176.870 -0.061 0.000 1.077 184 L CA 1.378 56.216 54.840 -0.003 0.000 0.747 184 L CB -0.770 41.325 42.059 0.060 0.000 0.896 184 L HN 0.430 nan 8.230 nan 0.000 0.432 185 C N -0.345 118.820 119.300 -0.225 0.000 2.425 185 C HA -0.180 4.281 4.460 0.002 0.000 0.277 185 C C 2.503 177.241 174.990 -0.419 0.000 1.280 185 C CA 0.972 59.716 59.018 -0.455 0.000 1.744 185 C CB -0.791 26.357 27.740 -0.987 0.000 1.989 185 C HN 0.604 nan 8.230 nan 0.000 0.491 186 D N 0.526 120.672 120.400 -0.423 0.000 2.097 186 D HA -0.100 4.541 4.640 0.002 0.000 0.197 186 D C 1.992 178.326 176.300 0.057 0.000 0.984 186 D CA 1.079 55.089 54.000 0.015 0.000 0.826 186 D CB -0.143 40.756 40.800 0.166 0.000 0.973 186 D HN 0.413 nan 8.370 nan 0.000 0.460 187 L N 0.118 121.348 121.223 0.011 0.000 2.093 187 L HA -0.068 4.273 4.340 0.002 0.000 0.208 187 L C 2.481 179.359 176.870 0.014 0.000 1.085 187 L CA 0.518 55.371 54.840 0.022 0.000 0.755 187 L CB -0.339 41.727 42.059 0.011 0.000 0.904 187 L HN 0.195 nan 8.230 nan 0.000 0.435 188 I N -0.109 120.463 120.570 0.004 0.000 2.179 188 I HA -0.296 3.875 4.170 0.002 0.000 0.242 188 I C 2.102 178.223 176.117 0.007 0.000 1.088 188 I CA 1.264 62.561 61.300 -0.005 0.000 1.357 188 I CB -0.343 37.660 38.000 0.005 0.000 1.051 188 I HN 0.248 nan 8.210 nan 0.000 0.409 189 D N 0.377 120.847 120.400 0.115 0.000 2.117 189 D HA -0.178 4.463 4.640 0.002 0.000 0.197 189 D C 2.196 178.620 176.300 0.207 0.000 0.987 189 D CA 0.994 55.168 54.000 0.291 0.000 0.829 189 D CB -0.259 40.755 40.800 0.357 0.000 0.961 189 D HN 0.177 nan 8.370 nan 0.000 0.460 190 R N 0.463 121.040 120.500 0.129 0.000 2.094 190 R HA -0.177 4.164 4.340 0.002 0.000 0.239 190 R C 2.222 178.537 176.300 0.025 0.000 1.137 190 R CA 1.621 57.774 56.100 0.088 0.000 0.943 190 R CB -0.045 30.296 30.300 0.068 0.000 0.850 190 R HN 0.241 nan 8.270 nan 0.000 0.433 191 Q N -0.067 119.719 119.800 -0.022 0.000 2.079 191 Q HA -0.113 4.228 4.340 0.002 0.000 0.200 191 Q C 2.277 178.179 176.000 -0.163 0.000 0.974 191 Q CA 1.473 57.235 55.803 -0.069 0.000 0.840 191 Q CB 0.004 28.704 28.738 -0.063 0.000 0.898 191 Q HN 0.384 nan 8.270 nan 0.000 0.430 192 L N -1.082 119.953 121.223 -0.314 0.000 2.109 192 L HA -0.085 4.256 4.340 0.002 0.000 0.207 192 L C 1.237 177.658 176.870 -0.749 0.000 1.086 192 L CA 1.053 55.494 54.840 -0.664 0.000 0.760 192 L CB 0.002 41.346 42.059 -1.193 0.000 0.910 192 L HN 0.208 nan 8.230 nan 0.000 0.437 193 F N -0.964 118.997 119.950 0.017 0.000 2.706 193 F HA 0.441 4.969 4.527 0.001 0.000 0.313 193 F C 1.389 177.198 175.800 0.016 0.000 1.096 193 F CA 0.079 58.088 58.000 0.015 0.000 1.219 193 F CB 0.097 39.107 39.000 0.017 0.000 1.051 193 F HN 0.077 nan 8.300 nan 0.000 0.568 194 G N 0.846 109.711 108.800 0.109 0.000 2.645 194 G HA2 -0.006 3.955 3.960 0.002 0.000 0.239 194 G HA3 -0.006 3.955 3.960 0.002 0.000 0.239 194 G C 0.068 175.027 174.900 0.098 0.000 1.331 194 G CA -0.253 44.896 45.100 0.082 0.000 0.890 194 G HN 1.082 nan 8.290 nan 0.000 0.572 195 S N 0.000 115.741 115.700 0.068 0.000 2.498 195 S HA 0.000 4.471 4.470 0.002 0.000 0.327 195 S CA 0.000 58.235 58.200 0.059 0.000 1.107 195 S CB 0.000 63.239 63.200 0.065 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517