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 3o6c_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXLLGVNID HIAVLRQARX VNDPDLLEAA FIVARHGDQI TLHVREDRRH DATA SEQUENCE AQDFDLENII KFCKSPVNLE CALNDEILNL ALKLKPHRVT LVPEKREELT DATA SEQUENCE TEGGLCLNHA KLKQSIEKLQ NANIEVSLFI NPSLEDIEKS KILKAQFIEL DATA SEQUENCE HTGHYANLHN ALFSNISHTA FALKELDQDK KTLQAQFEKE LQNLELCAKK DATA SEQUENCE GLELGLKVAA GHGLNYKNVK PVVKIKEICE LNIGQSIVAR SVFTGLQNAI DATA SEQUENCE LEXKELIKR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.511 175.510 0.002 0.000 1.280 -1 N CA 0.000 53.050 53.050 0.000 0.000 0.885 -1 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 L N 1.866 123.088 121.223 -0.002 0.000 2.316 3 L HA 0.801 5.142 4.340 0.001 0.000 0.280 3 L C 0.123 176.987 176.870 -0.009 0.000 1.006 3 L CA 0.197 55.033 54.840 -0.007 0.000 0.836 3 L CB 1.528 43.584 42.059 -0.005 0.000 1.221 3 L HN 0.581 nan 8.230 nan 0.000 0.418 4 G N 4.666 113.458 108.800 -0.013 0.000 2.325 4 G HA2 0.530 4.491 3.960 0.001 0.000 0.298 4 G HA3 0.530 4.491 3.960 0.001 0.000 0.298 4 G C -1.061 173.829 174.900 -0.017 0.000 1.134 4 G CA -0.408 44.680 45.100 -0.019 0.000 0.876 4 G HN 0.452 nan 8.290 nan 0.000 0.452 5 V N 3.783 123.689 119.914 -0.013 0.000 2.350 5 V HA 0.210 4.331 4.120 0.001 0.000 0.276 5 V C 0.070 176.153 176.094 -0.018 0.000 1.028 5 V CA -1.291 61.003 62.300 -0.010 0.000 0.860 5 V CB 1.194 33.022 31.823 0.009 0.000 0.990 5 V HN 0.741 nan 8.190 nan 0.000 0.453 6 N N 4.932 123.617 118.700 -0.026 0.000 2.422 6 N HA 0.263 5.004 4.740 0.001 0.000 0.264 6 N C 0.582 176.072 175.510 -0.032 0.000 1.063 6 N CA -0.437 52.593 53.050 -0.035 0.000 0.959 6 N CB 1.401 39.861 38.487 -0.045 0.000 1.087 6 N HN 0.766 nan 8.380 nan 0.000 0.483 7 I N -0.427 120.116 120.570 -0.045 0.000 3.875 7 I HA 0.214 4.384 4.170 0.001 0.000 0.329 7 I C 0.291 176.353 176.117 -0.092 0.000 1.295 7 I CA -0.262 61.012 61.300 -0.044 0.000 1.129 7 I CB 0.154 38.131 38.000 -0.037 0.000 1.008 7 I HN 0.134 nan 8.210 nan 0.000 0.413 8 D N 1.885 122.188 120.400 -0.163 0.000 2.133 8 D HA -0.222 4.418 4.640 0.001 0.000 0.195 8 D C 1.960 178.022 176.300 -0.396 0.000 0.997 8 D CA 1.667 55.401 54.000 -0.442 0.000 0.840 8 D CB -0.378 39.994 40.800 -0.713 0.000 0.947 8 D HN 0.569 nan 8.370 nan 0.000 0.452 9 H N -0.360 118.578 119.070 -0.220 0.000 2.524 9 H HA 0.076 4.633 4.556 0.001 0.000 0.282 9 H C 2.206 177.491 175.328 -0.071 0.000 1.016 9 H CA 0.219 56.194 56.048 -0.121 0.000 1.270 9 H CB 0.444 30.160 29.762 -0.077 0.000 1.394 9 H HN 0.217 nan 8.280 nan 0.000 0.568 10 I N 0.529 121.100 120.570 0.002 0.000 2.286 10 I HA -0.176 3.994 4.170 0.001 0.000 0.245 10 I C 2.782 178.880 176.117 -0.032 0.000 1.104 10 I CA 0.827 62.123 61.300 -0.007 0.000 1.397 10 I CB -0.193 37.806 38.000 -0.003 0.000 1.072 10 I HN 0.138 nan 8.210 nan 0.000 0.417 11 A N 0.489 123.267 122.820 -0.071 0.000 1.969 11 A HA -0.118 4.202 4.320 0.001 0.000 0.218 11 A C 2.434 179.993 177.584 -0.043 0.000 1.169 11 A CA 1.350 53.355 52.037 -0.053 0.000 0.635 11 A CB -0.839 18.118 19.000 -0.071 0.000 0.810 11 A HN 0.234 nan 8.150 nan 0.000 0.445 12 V N -0.310 119.542 119.914 -0.103 0.000 2.287 12 V HA -0.268 3.852 4.120 0.001 0.000 0.248 12 V C 2.478 178.552 176.094 -0.033 0.000 1.053 12 V CA 2.081 64.327 62.300 -0.089 0.000 1.027 12 V CB -0.803 30.888 31.823 -0.221 0.000 0.646 12 V HN 0.580 nan 8.190 nan 0.000 0.447 13 L N 0.168 121.380 121.223 -0.019 0.000 2.012 13 L HA -0.191 4.149 4.340 0.001 0.000 0.210 13 L C 2.628 179.500 176.870 0.002 0.000 1.073 13 L CA 2.262 57.101 54.840 -0.001 0.000 0.748 13 L CB -0.770 41.291 42.059 0.003 0.000 0.891 13 L HN 0.241 nan 8.230 nan 0.000 0.431 14 R N -1.252 119.251 120.500 0.005 0.000 2.083 14 R HA -0.181 4.159 4.340 0.001 0.000 0.237 14 R C 2.110 178.424 176.300 0.023 0.000 1.137 14 R CA 1.550 57.662 56.100 0.019 0.000 0.951 14 R CB -0.163 30.157 30.300 0.032 0.000 0.851 14 R HN 0.439 nan 8.270 nan 0.000 0.434 15 Q N -0.137 119.675 119.800 0.019 0.000 2.291 15 Q HA -0.037 4.304 4.340 0.001 0.000 0.205 15 Q C 1.887 177.894 176.000 0.011 0.000 0.970 15 Q CA 1.232 57.047 55.803 0.020 0.000 0.876 15 Q CB -0.113 28.631 28.738 0.010 0.000 0.935 15 Q HN 0.444 nan 8.270 nan 0.000 0.455 16 A N 0.728 123.552 122.820 0.007 0.000 1.972 16 A HA -0.108 4.212 4.320 0.001 0.000 0.219 16 A C 1.538 179.126 177.584 0.008 0.000 1.169 16 A CA 1.071 53.111 52.037 0.006 0.000 0.635 16 A CB -0.017 18.987 19.000 0.007 0.000 0.810 16 A HN 0.164 nan 8.150 nan 0.000 0.446 20 N N 1.060 119.768 118.700 0.014 0.000 2.735 20 N HA -0.194 4.546 4.740 0.001 0.000 0.248 20 N C -0.682 174.838 175.510 0.017 0.000 1.083 20 N CA 1.710 54.771 53.050 0.019 0.000 0.703 20 N CB -1.065 37.420 38.487 -0.004 0.000 1.005 20 N HN 1.069 nan 8.380 nan 0.000 0.550 21 D N -0.699 119.710 120.400 0.016 0.000 2.891 21 D HA 0.365 5.005 4.640 0.001 0.000 0.224 21 D C -2.703 173.604 176.300 0.010 0.000 1.321 21 D CA -1.159 52.848 54.000 0.011 0.000 0.929 21 D CB 1.633 42.435 40.800 0.004 0.000 1.551 21 D HN -0.005 nan 8.370 nan 0.000 0.574 22 P HA 0.154 nan 4.420 nan 0.000 0.272 22 P C -0.420 176.893 177.300 0.021 0.000 1.223 22 P CA -0.276 62.832 63.100 0.013 0.000 0.784 22 P CB 0.774 32.480 31.700 0.011 0.000 0.923 23 D N 1.680 122.094 120.400 0.023 0.000 2.295 23 D HA 0.038 4.679 4.640 0.001 0.000 0.248 23 D C 0.947 177.263 176.300 0.026 0.000 1.154 23 D CA -0.425 53.592 54.000 0.028 0.000 0.857 23 D CB 0.827 41.642 40.800 0.025 0.000 1.117 23 D HN 0.051 nan 8.370 nan 0.000 0.468 24 L N 5.009 126.250 121.223 0.029 0.000 2.141 24 L HA -0.085 4.255 4.340 0.001 0.000 0.209 24 L C 2.004 178.857 176.870 -0.029 0.000 1.094 24 L CA 1.097 55.941 54.840 0.006 0.000 0.763 24 L CB -0.507 41.557 42.059 0.008 0.000 0.908 24 L HN 0.518 nan 8.230 nan 0.000 0.437 25 L N -0.681 120.518 121.223 -0.040 0.000 2.056 25 L HA -0.162 4.178 4.340 0.001 0.000 0.207 25 L C 2.344 179.130 176.870 -0.139 0.000 1.078 25 L CA 1.625 56.372 54.840 -0.156 0.000 0.749 25 L CB -0.645 41.319 42.059 -0.160 0.000 0.901 25 L HN 0.329 nan 8.230 nan 0.000 0.433 26 E N -0.466 119.758 120.200 0.039 0.000 2.070 26 E HA -0.284 4.067 4.350 0.001 0.000 0.197 26 E C 2.122 178.798 176.600 0.127 0.000 1.004 26 E CA 1.356 57.853 56.400 0.161 0.000 0.805 26 E CB -0.249 29.520 29.700 0.115 0.000 0.744 26 E HN 0.670 nan 8.360 nan 0.000 0.451 27 A N 1.249 124.100 122.820 0.052 0.000 1.877 27 A HA -0.113 4.207 4.320 0.001 0.000 0.216 27 A C 2.390 179.995 177.584 0.034 0.000 1.186 27 A CA 1.694 53.760 52.037 0.048 0.000 0.620 27 A CB -0.665 18.349 19.000 0.022 0.000 0.822 27 A HN 0.320 nan 8.150 nan 0.000 0.443 28 A N -1.047 121.748 122.820 -0.042 0.000 1.948 28 A HA -0.090 4.230 4.320 0.001 0.000 0.220 28 A C 1.907 179.456 177.584 -0.058 0.000 1.177 28 A CA 1.728 53.710 52.037 -0.092 0.000 0.636 28 A CB -0.799 18.088 19.000 -0.188 0.000 0.815 28 A HN 0.453 nan 8.150 nan 0.000 0.449 29 F N -0.087 119.884 119.950 0.034 0.000 2.171 29 F HA -0.122 4.405 4.527 0.001 0.000 0.300 29 F C 2.150 177.966 175.800 0.027 0.000 1.090 29 F CA 1.033 59.049 58.000 0.027 0.000 1.293 29 F CB -0.522 38.490 39.000 0.021 0.000 1.013 29 F HN 0.144 nan 8.300 nan 0.000 0.486 30 I N -0.982 119.731 120.570 0.238 0.000 2.202 30 I HA -0.261 3.909 4.170 0.001 0.000 0.242 30 I C 2.242 178.472 176.117 0.188 0.000 1.091 30 I CA 0.912 62.346 61.300 0.222 0.000 1.368 30 I CB -0.609 37.510 38.000 0.199 0.000 1.058 30 I HN -0.110 nan 8.210 nan 0.000 0.410 31 V N 1.157 121.144 119.914 0.121 0.000 2.343 31 V HA -0.301 3.820 4.120 0.001 0.000 0.247 31 V C 2.771 178.896 176.094 0.052 0.000 1.051 31 V CA 1.918 64.268 62.300 0.082 0.000 1.036 31 V CB -1.151 30.696 31.823 0.039 0.000 0.654 31 V HN 0.496 nan 8.190 nan 0.000 0.451 32 A N 0.209 123.057 122.820 0.047 0.000 1.917 32 A HA -0.313 4.007 4.320 0.001 0.000 0.219 32 A C 2.419 179.997 177.584 -0.010 0.000 1.182 32 A CA 2.489 54.544 52.037 0.031 0.000 0.633 32 A CB -0.552 18.499 19.000 0.085 0.000 0.819 32 A HN 0.534 nan 8.150 nan 0.000 0.448 33 R N -2.021 118.443 120.500 -0.060 0.000 2.062 33 R HA -0.082 4.259 4.340 0.001 0.000 0.226 33 R C 1.990 178.097 176.300 -0.323 0.000 1.125 33 R CA 1.472 57.422 56.100 -0.250 0.000 0.966 33 R CB -0.232 29.799 30.300 -0.448 0.000 0.861 33 R HN 0.671 nan 8.270 nan 0.000 0.433 34 H N -1.281 117.811 119.070 0.038 0.000 2.582 34 H HA 0.237 4.794 4.556 0.001 0.000 0.269 34 H C 0.823 176.164 175.328 0.021 0.000 0.962 34 H CA 0.745 56.811 56.048 0.030 0.000 1.230 34 H CB 0.396 30.178 29.762 0.035 0.000 1.445 34 H HN 0.292 nan 8.280 nan 0.000 0.528 35 G N 0.098 108.960 108.800 0.102 0.000 2.557 35 G HA2 0.131 4.092 3.960 0.001 0.000 0.302 35 G HA3 0.131 4.092 3.960 0.001 0.000 0.302 35 G C 0.166 175.076 174.900 0.017 0.000 1.311 35 G CA -0.340 44.792 45.100 0.054 0.000 1.030 35 G HN 0.083 nan 8.290 nan 0.000 0.509 36 D N -1.342 119.059 120.400 0.001 0.000 2.388 36 D HA 0.094 4.735 4.640 0.001 0.000 0.208 36 D C 0.865 177.140 176.300 -0.042 0.000 1.035 36 D CA 0.596 54.585 54.000 -0.018 0.000 0.875 36 D CB 0.804 41.596 40.800 -0.013 0.000 0.984 36 D HN 0.563 nan 8.370 nan 0.000 0.508 37 Q N 0.083 119.860 119.800 -0.038 0.000 2.472 37 Q HA 0.394 4.734 4.340 0.001 0.000 0.281 37 Q C -1.890 174.087 176.000 -0.038 0.000 0.997 37 Q CA -0.666 55.102 55.803 -0.058 0.000 0.828 37 Q CB 1.373 30.066 28.738 -0.075 0.000 1.443 37 Q HN -0.118 nan 8.270 nan 0.000 0.390 38 I N 2.293 122.839 120.570 -0.039 0.000 2.321 38 I HA 0.374 4.544 4.170 0.001 0.000 0.291 38 I C -0.528 175.572 176.117 -0.029 0.000 0.998 38 I CA -0.451 60.832 61.300 -0.028 0.000 1.227 38 I CB 1.933 39.916 38.000 -0.027 0.000 1.368 38 I HN 0.621 nan 8.210 nan 0.000 0.466 39 T N 7.717 122.254 114.554 -0.029 0.000 2.855 39 T HA 0.771 5.122 4.350 0.001 0.000 0.281 39 T C -0.514 174.169 174.700 -0.028 0.000 1.007 39 T CA -0.572 61.510 62.100 -0.030 0.000 1.009 39 T CB 1.452 70.300 68.868 -0.034 0.000 0.983 39 T HN 0.506 nan 8.240 nan 0.000 0.455 40 L N 0.517 121.730 121.223 -0.017 0.000 2.506 40 L HA 0.591 4.932 4.340 0.001 0.000 0.257 40 L C -1.099 175.813 176.870 0.071 0.000 0.964 40 L CA -1.055 53.783 54.840 -0.004 0.000 0.836 40 L CB 2.309 44.353 42.059 -0.025 0.000 1.384 40 L HN 0.753 nan 8.230 nan 0.000 0.410 41 H N 2.280 121.338 119.070 -0.020 0.000 2.638 41 H HA 0.556 5.112 4.556 0.001 0.000 0.303 41 H C -1.330 174.042 175.328 0.073 0.000 1.034 41 H CA -0.814 55.253 56.048 0.031 0.000 1.225 41 H CB 1.779 31.581 29.762 0.067 0.000 1.394 41 H HN 0.589 nan 8.280 nan 0.000 0.477 42 V N 7.375 127.398 119.914 0.182 0.000 2.338 42 V HA 0.160 4.281 4.120 0.001 0.000 0.255 42 V C 0.584 176.654 176.094 -0.040 0.000 1.082 42 V CA -0.221 62.086 62.300 0.012 0.000 0.951 42 V CB 0.059 31.876 31.823 -0.010 0.000 1.102 42 V HN 0.761 nan 8.190 nan 0.000 0.489 43 R N 2.582 122.921 120.500 -0.269 0.000 2.582 43 R HA 0.174 4.514 4.340 0.001 0.000 0.271 43 R C 1.413 177.621 176.300 -0.153 0.000 1.078 43 R CA -0.375 55.538 56.100 -0.313 0.000 1.127 43 R CB 1.110 31.100 30.300 -0.517 0.000 1.038 43 R HN 0.698 nan 8.270 nan 0.000 0.500 44 E N 1.348 121.496 120.200 -0.087 0.000 2.118 44 E HA -0.247 4.103 4.350 0.001 0.000 0.195 44 E C 0.753 177.306 176.600 -0.078 0.000 0.992 44 E CA 1.866 58.230 56.400 -0.060 0.000 0.804 44 E CB 0.138 29.820 29.700 -0.030 0.000 0.741 44 E HN 0.632 nan 8.360 nan 0.000 0.458 45 D N -0.480 119.854 120.400 -0.109 0.000 2.349 45 D HA -0.127 4.514 4.640 0.001 0.000 0.224 45 D C 0.058 176.279 176.300 -0.133 0.000 1.029 45 D CA 0.094 54.029 54.000 -0.108 0.000 0.879 45 D CB 0.024 40.760 40.800 -0.107 0.000 0.906 45 D HN -0.048 nan 8.370 nan 0.000 0.528 46 R N 0.086 120.487 120.500 -0.165 0.000 3.416 46 R HA -0.244 4.096 4.340 0.001 0.000 0.263 46 R C 1.242 177.425 176.300 -0.195 0.000 1.053 46 R CA 0.806 56.806 56.100 -0.167 0.000 0.705 46 R CB -2.785 27.454 30.300 -0.102 0.000 1.124 46 R HN 0.542 nan 8.270 nan 0.000 0.444 47 R N 0.599 120.914 120.500 -0.310 0.000 2.081 47 R HA -0.204 4.136 4.340 0.001 0.000 0.235 47 R C 1.403 177.555 176.300 -0.247 0.000 1.131 47 R CA 2.439 58.345 56.100 -0.323 0.000 0.960 47 R CB 0.094 30.105 30.300 -0.483 0.000 0.856 47 R HN 0.701 nan 8.270 nan 0.000 0.436 48 H N -2.205 116.764 119.070 -0.169 0.000 4.278 48 H HA 0.447 5.003 4.556 0.001 0.000 0.116 48 H C -0.149 175.074 175.328 -0.175 0.000 1.206 48 H CA -0.103 55.843 56.048 -0.169 0.000 0.893 48 H CB -0.636 29.002 29.762 -0.207 0.000 1.325 48 H HN 0.132 nan 8.280 nan 0.000 0.241 49 A N 2.277 125.224 122.820 0.212 0.000 2.462 49 A HA 0.390 4.710 4.320 0.001 0.000 0.243 49 A C -0.224 177.264 177.584 -0.160 0.000 1.076 49 A CA -0.315 51.704 52.037 -0.030 0.000 0.773 49 A CB 0.130 19.129 19.000 -0.002 0.000 1.010 49 A HN 0.477 nan 8.150 nan 0.000 0.493 50 Q N 0.458 120.037 119.800 -0.368 0.000 2.378 50 Q HA 0.226 4.566 4.340 0.001 0.000 0.276 50 Q C 0.204 175.942 176.000 -0.437 0.000 1.083 50 Q CA -0.377 55.120 55.803 -0.510 0.000 0.856 50 Q CB 1.121 29.215 28.738 -1.073 0.000 1.383 50 Q HN 0.863 nan 8.270 nan 0.000 0.458 51 D N 0.301 120.534 120.400 -0.279 0.000 2.149 51 D HA -0.208 4.432 4.640 0.001 0.000 0.198 51 D C 1.571 177.826 176.300 -0.074 0.000 0.990 51 D CA 1.554 55.480 54.000 -0.123 0.000 0.839 51 D CB -0.595 40.188 40.800 -0.027 0.000 0.948 51 D HN 0.560 nan 8.370 nan 0.000 0.460 52 F N 0.627 120.583 119.950 0.010 0.000 2.293 52 F HA 0.038 4.565 4.527 0.000 0.000 0.300 52 F C 1.488 177.300 175.800 0.020 0.000 1.086 52 F CA 0.778 58.788 58.000 0.017 0.000 1.375 52 F CB -0.698 38.312 39.000 0.016 0.000 1.045 52 F HN -0.222 nan 8.300 nan 0.000 0.516 53 D N 1.337 121.615 120.400 -0.203 0.000 2.117 53 D HA -0.141 4.499 4.640 0.001 0.000 0.198 53 D C 2.290 178.578 176.300 -0.019 0.000 0.982 53 D CA 1.392 55.349 54.000 -0.072 0.000 0.828 53 D CB -0.500 40.182 40.800 -0.197 0.000 0.967 53 D HN 0.365 nan 8.370 nan 0.000 0.464 54 L N 1.570 122.764 121.223 -0.048 0.000 2.017 54 L HA -0.184 4.157 4.340 0.001 0.000 0.208 54 L C 2.250 179.131 176.870 0.017 0.000 1.073 54 L CA 1.810 56.640 54.840 -0.017 0.000 0.745 54 L CB -0.630 41.412 42.059 -0.028 0.000 0.894 54 L HN 0.080 nan 8.230 nan 0.000 0.432 55 E N -1.458 118.769 120.200 0.044 0.000 2.047 55 E HA -0.224 4.127 4.350 0.001 0.000 0.191 55 E C 1.753 178.407 176.600 0.090 0.000 0.987 55 E CA 1.380 57.815 56.400 0.057 0.000 0.799 55 E CB -0.632 29.113 29.700 0.075 0.000 0.752 55 E HN 0.475 nan 8.360 nan 0.000 0.449 56 N N 1.161 119.958 118.700 0.163 0.000 2.120 56 N HA -0.093 4.647 4.740 0.001 0.000 0.188 56 N C 2.020 177.672 175.510 0.237 0.000 1.024 56 N CA 1.187 54.410 53.050 0.289 0.000 0.852 56 N CB -0.240 38.400 38.487 0.254 0.000 1.003 56 N HN 0.274 nan 8.380 nan 0.000 0.424 57 I N 0.918 121.542 120.570 0.090 0.000 2.226 57 I HA -0.197 3.973 4.170 0.001 0.000 0.245 57 I C 2.007 178.143 176.117 0.032 0.000 1.100 57 I CA 0.858 62.170 61.300 0.020 0.000 1.374 57 I CB -0.160 37.828 38.000 -0.019 0.000 1.057 57 I HN 0.042 nan 8.210 nan 0.000 0.413 58 I N 0.682 121.267 120.570 0.024 0.000 2.315 58 I HA -0.280 3.890 4.170 0.001 0.000 0.248 58 I C 2.538 178.631 176.117 -0.040 0.000 1.117 58 I CA 1.260 62.563 61.300 0.005 0.000 1.404 58 I CB -0.234 37.754 38.000 -0.021 0.000 1.071 58 I HN 0.163 nan 8.210 nan 0.000 0.419 59 K N 0.915 121.255 120.400 -0.099 0.000 2.167 59 K HA -0.077 4.243 4.320 0.001 0.000 0.203 59 K C 1.434 177.754 176.600 -0.465 0.000 1.052 59 K CA 1.753 57.839 56.287 -0.335 0.000 0.956 59 K CB -0.055 32.143 32.500 -0.503 0.000 0.735 59 K HN 0.150 nan 8.250 nan 0.000 0.451 60 F N -0.701 119.262 119.950 0.021 0.000 2.727 60 F HA 0.302 4.829 4.527 0.001 0.000 0.302 60 F C 0.137 175.994 175.800 0.095 0.000 1.107 60 F CA -0.611 57.428 58.000 0.065 0.000 1.277 60 F CB 0.474 39.497 39.000 0.039 0.000 1.079 60 F HN -0.159 nan 8.300 nan 0.000 0.594 61 C N 1.071 120.460 119.300 0.149 0.000 2.355 61 C HA 0.375 4.835 4.460 0.001 0.000 0.332 61 C C 0.416 175.475 174.990 0.116 0.000 1.255 61 C CA -1.321 57.762 59.018 0.108 0.000 1.792 61 C CB 0.870 28.582 27.740 -0.047 0.000 2.300 61 C HN 0.176 nan 8.230 nan 0.000 0.515 62 K N 2.353 122.836 120.400 0.140 0.000 2.187 62 K HA 0.402 4.722 4.320 0.001 0.000 0.242 62 K C -0.111 176.505 176.600 0.028 0.000 1.179 62 K CA 0.364 56.700 56.287 0.082 0.000 1.097 62 K CB 0.347 32.898 32.500 0.084 0.000 1.634 62 K HN 0.656 nan 8.250 nan 0.000 0.335 63 S N 1.885 117.580 115.700 -0.009 0.000 2.558 63 S HA 0.329 4.799 4.470 0.001 0.000 0.277 63 S C -2.900 171.577 174.600 -0.204 0.000 1.143 63 S CA -1.252 56.901 58.200 -0.078 0.000 0.865 63 S CB 1.111 64.285 63.200 -0.043 0.000 1.102 63 S HN 0.089 nan 8.310 nan 0.000 0.454 64 P HA 0.271 nan 4.420 nan 0.000 0.269 64 P C -1.221 175.944 177.300 -0.224 0.000 1.209 64 P CA -0.336 62.378 63.100 -0.643 0.000 0.776 64 P CB 0.450 31.888 31.700 -0.437 0.000 0.876 65 V N 3.072 122.994 119.914 0.012 0.000 2.495 65 V HA 0.370 4.490 4.120 0.001 0.000 0.298 65 V C 0.097 176.226 176.094 0.057 0.000 1.031 65 V CA -0.460 61.893 62.300 0.089 0.000 0.871 65 V CB 1.515 33.432 31.823 0.157 0.000 0.988 65 V HN 0.503 nan 8.190 nan 0.000 0.432 66 N N 4.116 122.811 118.700 -0.008 0.000 2.564 66 N HA 0.347 5.088 4.740 0.001 0.000 0.248 66 N C -1.052 174.439 175.510 -0.032 0.000 0.986 66 N CA -0.472 52.555 53.050 -0.038 0.000 0.921 66 N CB 1.264 39.710 38.487 -0.068 0.000 1.136 66 N HN 0.608 nan 8.380 nan 0.000 0.509 67 L N 2.589 123.796 121.223 -0.027 0.000 2.313 67 L HA 0.394 4.734 4.340 0.001 0.000 0.282 67 L C -0.095 176.747 176.870 -0.046 0.000 1.092 67 L CA 0.134 54.961 54.840 -0.023 0.000 0.831 67 L CB 0.261 42.310 42.059 -0.016 0.000 1.159 67 L HN 0.505 nan 8.230 nan 0.000 0.442 68 E N 5.144 125.310 120.200 -0.055 0.000 2.227 68 E HA 0.525 4.876 4.350 0.001 0.000 0.282 68 E C -0.653 175.875 176.600 -0.120 0.000 1.015 68 E CA -0.417 55.883 56.400 -0.167 0.000 0.823 68 E CB 1.007 30.514 29.700 -0.320 0.000 1.081 68 E HN 0.860 nan 8.360 nan 0.000 0.396 69 C N 0.354 119.564 119.300 -0.149 0.000 3.321 69 C HA 0.880 5.340 4.460 0.001 0.000 0.329 69 C C -0.053 174.905 174.990 -0.053 0.000 1.394 69 C CA -0.785 58.219 59.018 -0.023 0.000 1.291 69 C CB 0.428 28.180 27.740 0.020 0.000 1.606 69 C HN 0.835 nan 8.230 nan 0.000 0.463 70 A N 0.412 123.240 122.820 0.013 0.000 2.806 70 A HA 0.812 5.133 4.320 0.001 0.000 0.254 70 A C 0.501 178.057 177.584 -0.046 0.000 1.437 70 A CA -0.704 51.322 52.037 -0.019 0.000 0.903 70 A CB 0.139 19.151 19.000 0.021 0.000 1.609 70 A HN 1.148 nan 8.150 nan 0.000 0.505 71 L N 0.156 121.328 121.223 -0.086 0.000 2.611 71 L HA 0.093 4.434 4.340 0.001 0.000 0.229 71 L C 0.302 177.145 176.870 -0.045 0.000 1.137 71 L CA -0.044 54.733 54.840 -0.104 0.000 0.901 71 L CB -1.170 40.736 42.059 -0.255 0.000 1.098 71 L HN 0.792 nan 8.230 nan 0.000 0.456 72 N N -1.323 117.365 118.700 -0.020 0.000 2.454 72 N HA -0.073 4.667 4.740 0.001 0.000 0.254 72 N C 0.422 175.932 175.510 0.001 0.000 1.228 72 N CA -0.205 52.845 53.050 0.001 0.000 0.900 72 N CB 0.619 39.109 38.487 0.005 0.000 1.089 72 N HN -0.072 nan 8.380 nan 0.000 0.449 73 D N 0.642 121.047 120.400 0.008 0.000 2.149 73 D HA -0.216 4.425 4.640 0.001 0.000 0.198 73 D C 1.283 177.584 176.300 0.003 0.000 0.990 73 D CA 1.142 55.146 54.000 0.007 0.000 0.839 73 D CB -0.139 40.667 40.800 0.010 0.000 0.948 73 D HN 0.851 nan 8.370 nan 0.000 0.460 74 E N 0.024 120.225 120.200 0.002 0.000 2.038 74 E HA -0.191 4.160 4.350 0.001 0.000 0.195 74 E C 2.083 178.682 176.600 -0.002 0.000 1.000 74 E CA 0.733 57.133 56.400 0.000 0.000 0.803 74 E CB -0.048 29.652 29.700 -0.001 0.000 0.750 74 E HN 0.098 nan 8.360 nan 0.000 0.448 75 I N 0.767 121.335 120.570 -0.003 0.000 2.406 75 I HA -0.156 4.015 4.170 0.001 0.000 0.249 75 I C 2.065 178.180 176.117 -0.004 0.000 1.122 75 I CA 0.917 62.216 61.300 -0.003 0.000 1.431 75 I CB -0.144 37.859 38.000 0.005 0.000 1.087 75 I HN 0.184 nan 8.210 nan 0.000 0.424 76 L N 0.344 121.563 121.223 -0.005 0.000 2.046 76 L HA -0.236 4.104 4.340 0.001 0.000 0.208 76 L C 2.214 179.080 176.870 -0.007 0.000 1.077 76 L CA 1.264 56.099 54.840 -0.008 0.000 0.747 76 L CB -0.978 41.076 42.059 -0.008 0.000 0.896 76 L HN 0.277 nan 8.230 nan 0.000 0.432 77 N N 0.121 118.819 118.700 -0.004 0.000 2.166 77 N HA -0.189 4.552 4.740 0.001 0.000 0.186 77 N C 1.780 177.286 175.510 -0.006 0.000 1.019 77 N CA 1.118 54.166 53.050 -0.004 0.000 0.856 77 N CB -0.366 38.121 38.487 -0.001 0.000 0.993 77 N HN 0.165 nan 8.380 nan 0.000 0.426 78 L N 1.057 122.276 121.223 -0.006 0.000 2.046 78 L HA -0.030 4.310 4.340 0.001 0.000 0.208 78 L C 2.108 178.970 176.870 -0.014 0.000 1.077 78 L CA 1.485 56.321 54.840 -0.008 0.000 0.747 78 L CB -0.843 41.212 42.059 -0.006 0.000 0.896 78 L HN 0.128 nan 8.230 nan 0.000 0.432 79 A N -0.561 122.250 122.820 -0.015 0.000 1.908 79 A HA -0.197 4.123 4.320 0.001 0.000 0.218 79 A C 2.252 179.820 177.584 -0.026 0.000 1.181 79 A CA 2.054 54.078 52.037 -0.022 0.000 0.627 79 A CB -0.966 18.022 19.000 -0.020 0.000 0.818 79 A HN 0.491 nan 8.150 nan 0.000 0.445 80 L N -0.786 120.426 121.223 -0.019 0.000 2.131 80 L HA -0.189 4.152 4.340 0.001 0.000 0.210 80 L C 2.634 179.490 176.870 -0.023 0.000 1.092 80 L CA 1.871 56.700 54.840 -0.020 0.000 0.759 80 L CB -0.353 41.698 42.059 -0.012 0.000 0.903 80 L HN 0.495 nan 8.230 nan 0.000 0.435 81 K N 0.600 120.988 120.400 -0.020 0.000 2.044 81 K HA -0.084 4.237 4.320 0.001 0.000 0.204 81 K C 2.041 178.624 176.600 -0.029 0.000 1.049 81 K CA 0.995 57.270 56.287 -0.020 0.000 0.945 81 K CB 0.110 32.602 32.500 -0.013 0.000 0.724 81 K HN 0.244 nan 8.250 nan 0.000 0.440 82 L N 0.647 121.851 121.223 -0.032 0.000 2.307 82 L HA 0.072 4.413 4.340 0.001 0.000 0.211 82 L C 0.155 176.985 176.870 -0.067 0.000 1.099 82 L CA 0.282 55.097 54.840 -0.042 0.000 0.816 82 L CB -0.095 41.945 42.059 -0.031 0.000 0.952 82 L HN 0.160 nan 8.230 nan 0.000 0.455 83 K N -0.061 120.297 120.400 -0.069 0.000 3.585 83 K HA -0.119 4.202 4.320 0.001 0.000 0.275 83 K C -2.252 174.253 176.600 -0.158 0.000 1.026 83 K CA -0.254 55.973 56.287 -0.100 0.000 0.800 83 K CB -1.551 30.887 32.500 -0.103 0.000 1.401 83 K HN 0.242 nan 8.250 nan 0.000 0.453 84 P HA -0.084 nan 4.420 nan 0.000 0.269 84 P C 0.739 177.940 177.300 -0.164 0.000 1.217 84 P CA 0.209 63.239 63.100 -0.117 0.000 0.783 84 P CB 0.367 32.049 31.700 -0.030 0.000 0.898 85 H N 0.261 119.302 119.070 -0.048 0.000 2.353 85 H HA -0.046 4.511 4.556 0.001 0.000 0.300 85 H C 1.239 176.518 175.328 -0.083 0.000 1.090 85 H CA 1.301 57.316 56.048 -0.055 0.000 1.327 85 H CB 0.378 30.106 29.762 -0.057 0.000 1.383 85 H HN 0.379 nan 8.280 nan 0.000 0.508 86 R N 0.395 120.906 120.500 0.019 0.000 2.698 86 R HA 0.448 4.788 4.340 0.001 0.000 0.275 86 R C -1.857 174.403 176.300 -0.066 0.000 1.001 86 R CA -0.495 55.556 56.100 -0.081 0.000 0.896 86 R CB 2.332 32.514 30.300 -0.196 0.000 1.218 86 R HN -0.150 nan 8.270 nan 0.000 0.462 87 V N 2.501 122.374 119.914 -0.070 0.000 2.448 87 V HA 0.399 4.520 4.120 0.001 0.000 0.295 87 V C -0.557 175.501 176.094 -0.059 0.000 1.025 87 V CA -0.537 61.730 62.300 -0.055 0.000 0.859 87 V CB 2.102 33.904 31.823 -0.036 0.000 0.988 87 V HN 0.820 nan 8.190 nan 0.000 0.431 88 T N 6.662 121.176 114.554 -0.067 0.000 2.756 88 T HA 0.536 4.886 4.350 0.001 0.000 0.290 88 T C -0.201 174.459 174.700 -0.067 0.000 0.985 88 T CA -0.254 61.814 62.100 -0.053 0.000 0.955 88 T CB 0.559 69.391 68.868 -0.061 0.000 0.930 88 T HN 0.338 nan 8.240 nan 0.000 0.451 89 L N 4.661 125.868 121.223 -0.027 0.000 2.313 89 L HA 0.599 4.940 4.340 0.001 0.000 0.282 89 L C 0.285 177.140 176.870 -0.025 0.000 1.092 89 L CA -0.638 54.179 54.840 -0.038 0.000 0.831 89 L CB 0.579 42.627 42.059 -0.020 0.000 1.159 89 L HN 0.431 nan 8.230 nan 0.000 0.442 90 V N 2.252 122.108 119.914 -0.097 0.000 2.962 90 V HA 0.735 4.855 4.120 0.001 0.000 0.313 90 V C -2.671 173.394 176.094 -0.048 0.000 1.099 90 V CA -2.222 60.016 62.300 -0.102 0.000 0.971 90 V CB 2.030 33.621 31.823 -0.387 0.000 1.028 90 V HN 0.482 nan 8.190 nan 0.000 0.430 91 P HA 0.535 nan 4.420 nan 0.000 0.282 91 P C -0.480 176.863 177.300 0.072 0.000 1.249 91 P CA -0.044 63.083 63.100 0.045 0.000 0.806 91 P CB 2.365 34.114 31.700 0.081 0.000 0.984 92 E N 0.651 120.891 120.200 0.068 0.000 2.564 92 E HA 0.091 4.441 4.350 0.001 0.000 0.203 92 E C 0.041 176.675 176.600 0.056 0.000 0.867 92 E CA 0.019 56.464 56.400 0.074 0.000 1.250 92 E CB 0.248 29.989 29.700 0.068 0.000 1.215 92 E HN 0.414 nan 8.360 nan 0.000 0.566 93 K N 1.356 121.788 120.400 0.053 0.000 2.126 93 K HA 0.256 4.577 4.320 0.001 0.000 0.257 93 K C 0.818 177.460 176.600 0.069 0.000 1.007 93 K CA -0.321 55.999 56.287 0.056 0.000 0.928 93 K CB 1.268 33.806 32.500 0.063 0.000 1.013 93 K HN -0.062 nan 8.250 nan 0.000 0.473 94 R N 1.558 122.094 120.500 0.061 0.000 2.103 94 R HA -0.245 4.096 4.340 0.001 0.000 0.242 94 R C 0.957 177.302 176.300 0.076 0.000 1.142 94 R CA 2.021 58.157 56.100 0.061 0.000 0.960 94 R CB 0.034 30.361 30.300 0.045 0.000 0.858 94 R HN 0.597 nan 8.270 nan 0.000 0.439 95 E N 0.073 120.328 120.200 0.092 0.000 2.333 95 E HA -0.153 4.198 4.350 0.001 0.000 0.198 95 E C 1.295 178.035 176.600 0.232 0.000 1.007 95 E CA 1.307 57.779 56.400 0.121 0.000 0.845 95 E CB 0.123 29.896 29.700 0.121 0.000 0.766 95 E HN 0.546 nan 8.360 nan 0.000 0.507 96 E N -0.477 119.838 120.200 0.192 0.000 2.452 96 E HA 0.140 4.491 4.350 0.001 0.000 0.197 96 E C 0.054 176.719 176.600 0.109 0.000 1.022 96 E CA -0.138 56.356 56.400 0.158 0.000 0.890 96 E CB 0.519 30.238 29.700 0.031 0.000 0.918 96 E HN 0.154 nan 8.360 nan 0.000 0.496 97 L N 1.450 122.732 121.223 0.099 0.000 2.360 97 L HA 0.282 4.623 4.340 0.001 0.000 0.271 97 L C 0.548 177.464 176.870 0.078 0.000 1.057 97 L CA -0.545 54.348 54.840 0.089 0.000 0.803 97 L CB 1.443 43.554 42.059 0.087 0.000 1.207 97 L HN 0.050 nan 8.230 nan 0.000 0.445 98 T N -3.569 111.030 114.554 0.075 0.000 2.937 98 T HA 0.213 4.563 4.350 0.001 0.000 0.283 98 T C 1.089 175.825 174.700 0.060 0.000 1.012 98 T CA -0.032 62.102 62.100 0.056 0.000 0.997 98 T CB 1.431 70.324 68.868 0.042 0.000 1.136 98 T HN 0.721 nan 8.240 nan 0.000 0.551 99 T N -1.707 112.871 114.554 0.040 0.000 2.915 99 T HA -0.041 4.310 4.350 0.001 0.000 0.269 99 T C 1.273 175.997 174.700 0.041 0.000 1.071 99 T CA 1.143 63.264 62.100 0.035 0.000 1.132 99 T CB -0.518 68.359 68.868 0.014 0.000 0.878 99 T HN 0.755 nan 8.240 nan 0.000 0.479 100 E N 0.506 120.730 120.200 0.039 0.000 2.474 100 E HA 0.370 4.720 4.350 0.001 0.000 0.194 100 E C 1.612 178.318 176.600 0.177 0.000 1.041 100 E CA 0.212 56.634 56.400 0.037 0.000 0.874 100 E CB 0.145 29.825 29.700 -0.032 0.000 0.914 100 E HN 0.666 nan 8.360 nan 0.000 0.498 101 G N 0.881 109.802 108.800 0.202 0.000 2.232 101 G HA2 -0.233 3.727 3.960 0.001 0.000 0.226 101 G HA3 -0.233 3.727 3.960 0.001 0.000 0.226 101 G C 0.650 175.694 174.900 0.240 0.000 0.996 101 G CA -0.353 44.918 45.100 0.284 0.000 0.626 101 G HN 0.486 nan 8.290 nan 0.000 0.509 102 G N -0.060 108.826 108.800 0.143 0.000 2.664 102 G HA2 0.531 4.492 3.960 0.001 0.000 0.242 102 G HA3 0.531 4.492 3.960 0.001 0.000 0.242 102 G C 0.304 175.229 174.900 0.041 0.000 1.225 102 G CA 0.193 45.253 45.100 -0.067 0.000 0.849 102 G HN 1.061 nan 8.290 nan 0.000 0.581 103 L N 0.560 121.807 121.223 0.041 0.000 2.456 103 L HA 0.218 4.559 4.340 0.001 0.000 0.272 103 L C 0.810 177.703 176.870 0.039 0.000 1.189 103 L CA -0.429 54.447 54.840 0.060 0.000 0.846 103 L CB 0.779 42.870 42.059 0.053 0.000 1.111 103 L HN 0.514 nan 8.230 nan 0.000 0.475 104 C N 6.481 125.818 119.300 0.062 0.000 2.540 104 C HA 0.227 4.687 4.460 0.001 0.000 0.377 104 C C 1.577 176.613 174.990 0.077 0.000 1.274 104 C CA -0.625 58.435 59.018 0.071 0.000 1.718 104 C CB -1.614 26.188 27.740 0.102 0.000 2.391 104 C HN 0.865 nan 8.230 nan 0.000 0.565 105 L N 5.070 126.322 121.223 0.048 0.000 2.599 105 L HA 0.070 4.410 4.340 0.001 0.000 0.230 105 L C 1.440 178.343 176.870 0.055 0.000 1.141 105 L CA 0.440 55.307 54.840 0.045 0.000 0.877 105 L CB -0.472 41.599 42.059 0.020 0.000 1.009 105 L HN 0.715 nan 8.230 nan 0.000 0.447 106 N N -1.198 117.538 118.700 0.059 0.000 2.336 106 N HA -0.044 4.697 4.740 0.001 0.000 0.189 106 N C 0.456 176.005 175.510 0.065 0.000 1.113 106 N CA 0.117 53.195 53.050 0.047 0.000 0.858 106 N CB -0.207 38.292 38.487 0.022 0.000 0.970 106 N HN 0.369 nan 8.380 nan 0.000 0.471 107 H N 0.554 119.631 119.070 0.010 0.000 3.001 107 H HA 0.151 4.708 4.556 0.001 0.000 0.334 107 H C 1.309 176.643 175.328 0.010 0.000 1.034 107 H CA 0.184 56.240 56.048 0.012 0.000 1.420 107 H CB 0.934 30.706 29.762 0.016 0.000 1.405 107 H HN 0.134 nan 8.280 nan 0.000 0.593 108 A N 4.878 127.591 122.820 -0.178 0.000 2.070 108 A HA -0.123 4.197 4.320 0.001 0.000 0.220 108 A C 1.692 179.338 177.584 0.103 0.000 1.159 108 A CA 1.162 53.174 52.037 -0.041 0.000 0.656 108 A CB -0.022 18.908 19.000 -0.117 0.000 0.800 108 A HN 0.638 nan 8.150 nan 0.000 0.453 109 K N -0.978 119.621 120.400 0.332 0.000 2.358 109 K HA 0.228 4.548 4.320 0.001 0.000 0.197 109 K C 1.317 178.004 176.600 0.145 0.000 1.025 109 K CA -0.108 56.317 56.287 0.231 0.000 1.104 109 K CB -0.111 32.531 32.500 0.238 0.000 0.855 109 K HN 0.404 nan 8.250 nan 0.000 0.531 110 L N 2.089 123.409 121.223 0.161 0.000 2.027 110 L HA -0.067 4.273 4.340 0.001 0.000 0.206 110 L C 2.256 179.153 176.870 0.045 0.000 1.074 110 L CA 1.946 56.824 54.840 0.062 0.000 0.745 110 L CB -0.393 41.709 42.059 0.071 0.000 0.898 110 L HN 0.058 nan 8.230 nan 0.000 0.433 111 K N -0.555 119.876 120.400 0.052 0.000 2.032 111 K HA -0.263 4.057 4.320 0.001 0.000 0.209 111 K C 2.071 178.689 176.600 0.030 0.000 1.048 111 K CA 2.035 58.343 56.287 0.035 0.000 0.927 111 K CB -0.239 32.280 32.500 0.032 0.000 0.712 111 K HN 0.729 nan 8.250 nan 0.000 0.441 112 Q N -0.317 119.503 119.800 0.034 0.000 2.167 112 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 112 Q C 1.824 177.836 176.000 0.021 0.000 0.970 112 Q CA 1.575 57.394 55.803 0.026 0.000 0.855 112 Q CB -0.043 28.711 28.738 0.028 0.000 0.911 112 Q HN 0.112 nan 8.270 nan 0.000 0.438 113 S N 1.395 117.108 115.700 0.021 0.000 2.356 113 S HA -0.073 4.397 4.470 0.001 0.000 0.223 113 S C 1.935 176.540 174.600 0.009 0.000 1.032 113 S CA 1.255 59.461 58.200 0.009 0.000 1.005 113 S CB -0.248 62.949 63.200 -0.005 0.000 0.867 113 S HN 0.347 nan 8.310 nan 0.000 0.449 114 I N 1.431 122.009 120.570 0.014 0.000 2.179 114 I HA -0.212 3.959 4.170 0.001 0.000 0.242 114 I C 2.716 178.844 176.117 0.019 0.000 1.088 114 I CA 1.528 62.839 61.300 0.019 0.000 1.357 114 I CB -0.398 37.617 38.000 0.025 0.000 1.051 114 I HN 0.274 nan 8.210 nan 0.000 0.409 115 E N 1.790 122.001 120.200 0.018 0.000 2.058 115 E HA -0.243 4.107 4.350 0.001 0.000 0.194 115 E C 2.029 178.636 176.600 0.013 0.000 0.997 115 E CA 1.745 58.155 56.400 0.016 0.000 0.801 115 E CB -0.135 29.573 29.700 0.015 0.000 0.746 115 E HN 0.292 nan 8.360 nan 0.000 0.450 116 K N -0.066 120.340 120.400 0.010 0.000 2.026 116 K HA -0.103 4.217 4.320 0.001 0.000 0.208 116 K C 2.353 178.956 176.600 0.004 0.000 1.048 116 K CA 1.564 57.855 56.287 0.007 0.000 0.929 116 K CB -0.306 32.197 32.500 0.005 0.000 0.713 116 K HN 0.206 nan 8.250 nan 0.000 0.439 117 L N 1.119 122.345 121.223 0.005 0.000 2.017 117 L HA -0.242 4.099 4.340 0.001 0.000 0.208 117 L C 2.574 179.450 176.870 0.009 0.000 1.073 117 L CA 1.443 56.285 54.840 0.003 0.000 0.745 117 L CB -0.436 41.625 42.059 0.004 0.000 0.894 117 L HN 0.256 nan 8.230 nan 0.000 0.432 118 Q N -0.449 119.362 119.800 0.018 0.000 2.119 118 Q HA -0.222 4.119 4.340 0.001 0.000 0.201 118 Q C 1.906 177.916 176.000 0.017 0.000 0.972 118 Q CA 1.600 57.418 55.803 0.025 0.000 0.847 118 Q CB -0.254 28.503 28.738 0.031 0.000 0.903 118 Q HN 0.427 nan 8.270 nan 0.000 0.433 119 N N 0.581 119.288 118.700 0.011 0.000 2.289 119 N HA -0.122 4.619 4.740 0.001 0.000 0.184 119 N C 1.088 176.599 175.510 0.002 0.000 1.016 119 N CA 1.201 54.255 53.050 0.007 0.000 0.872 119 N CB -0.014 38.476 38.487 0.005 0.000 0.973 119 N HN 0.216 nan 8.380 nan 0.000 0.433 120 A N -0.313 122.507 122.820 -0.001 0.000 2.278 120 A HA 0.177 4.497 4.320 0.001 0.000 0.212 120 A C 0.284 177.861 177.584 -0.011 0.000 1.213 120 A CA -0.055 51.977 52.037 -0.009 0.000 0.840 120 A CB -0.248 18.744 19.000 -0.014 0.000 0.866 120 A HN 0.396 nan 8.150 nan 0.000 0.489 121 N N -1.019 117.681 118.700 -0.000 0.000 2.776 121 N HA -0.145 4.596 4.740 0.001 0.000 0.249 121 N C -0.512 174.999 175.510 0.002 0.000 1.111 121 N CA 1.071 54.124 53.050 0.005 0.000 0.711 121 N CB -1.579 36.907 38.487 -0.000 0.000 1.065 121 N HN 0.611 nan 8.380 nan 0.000 0.556 122 I N 1.163 121.734 120.570 0.001 0.000 2.353 122 I HA 0.118 4.289 4.170 0.001 0.000 0.293 122 I C 0.913 177.043 176.117 0.022 0.000 0.992 122 I CA -0.474 60.822 61.300 -0.006 0.000 1.268 122 I CB 1.071 39.058 38.000 -0.021 0.000 1.387 122 I HN -0.073 nan 8.210 nan 0.000 0.478 123 E N 4.650 124.862 120.200 0.020 0.000 2.392 123 E HA 0.244 4.595 4.350 0.001 0.000 0.264 123 E C -1.014 175.593 176.600 0.011 0.000 1.024 123 E CA -0.217 56.215 56.400 0.053 0.000 0.903 123 E CB 1.313 30.975 29.700 -0.064 0.000 0.963 123 E HN 0.257 nan 8.360 nan 0.000 0.432 124 V N 2.526 122.511 119.914 0.119 0.000 2.448 124 V HA 0.266 4.386 4.120 0.001 0.000 0.295 124 V C -0.190 176.009 176.094 0.174 0.000 1.025 124 V CA -0.552 61.803 62.300 0.090 0.000 0.859 124 V CB 1.742 33.614 31.823 0.082 0.000 0.988 124 V HN 0.574 nan 8.190 nan 0.000 0.431 125 S N 5.245 120.993 115.700 0.079 0.000 2.501 125 S HA 0.779 5.249 4.470 0.001 0.000 0.301 125 S C -0.895 173.758 174.600 0.088 0.000 1.096 125 S CA -0.604 57.673 58.200 0.129 0.000 1.063 125 S CB 0.956 64.191 63.200 0.058 0.000 1.042 125 S HN 0.576 nan 8.310 nan 0.000 0.494 126 L N 4.428 125.709 121.223 0.097 0.000 2.296 126 L HA 0.512 4.853 4.340 0.001 0.000 0.286 126 L C -0.661 176.263 176.870 0.090 0.000 1.023 126 L CA -0.779 54.104 54.840 0.073 0.000 0.812 126 L CB 1.180 43.264 42.059 0.042 0.000 1.223 126 L HN 0.682 nan 8.230 nan 0.000 0.421 127 F N 6.457 126.371 119.950 -0.060 0.000 2.438 127 F HA 0.489 5.017 4.527 0.001 0.000 0.360 127 F C 0.048 175.797 175.800 -0.085 0.000 1.118 127 F CA -0.631 57.308 58.000 -0.100 0.000 1.164 127 F CB 0.270 39.166 39.000 -0.174 0.000 1.131 127 F HN 0.289 nan 8.300 nan 0.000 0.527 128 I N 2.858 123.085 120.570 -0.572 0.000 2.730 128 I HA 0.502 4.673 4.170 0.001 0.000 0.298 128 I C -0.683 175.181 176.117 -0.422 0.000 1.089 128 I CA -1.267 59.802 61.300 -0.385 0.000 1.041 128 I CB 1.613 39.512 38.000 -0.167 0.000 1.235 128 I HN 0.297 nan 8.210 nan 0.000 0.423 129 N N 4.637 123.193 118.700 -0.241 0.000 2.395 129 N HA 0.128 4.868 4.740 0.001 0.000 0.246 129 N C -2.270 173.170 175.510 -0.117 0.000 1.246 129 N CA -0.910 52.057 53.050 -0.138 0.000 0.879 129 N CB 0.067 38.508 38.487 -0.076 0.000 1.098 129 N HN 0.517 nan 8.380 nan 0.000 0.444 130 P HA 0.051 nan 4.420 nan 0.000 0.252 130 P C -0.770 176.498 177.300 -0.053 0.000 1.727 130 P CA -0.133 62.926 63.100 -0.069 0.000 1.134 130 P CB -0.273 31.394 31.700 -0.056 0.000 1.876 131 S N 2.154 117.823 115.700 -0.052 0.000 2.538 131 S HA 0.357 4.828 4.470 0.001 0.000 0.288 131 S C 0.996 175.574 174.600 -0.036 0.000 1.108 131 S CA -0.842 57.334 58.200 -0.039 0.000 0.971 131 S CB 1.283 64.461 63.200 -0.036 0.000 1.041 131 S HN 0.079 nan 8.310 nan 0.000 0.483 132 L N 1.802 123.007 121.223 -0.030 0.000 2.079 132 L HA -0.095 4.246 4.340 0.001 0.000 0.210 132 L C 2.845 179.701 176.870 -0.024 0.000 1.081 132 L CA 1.897 56.721 54.840 -0.027 0.000 0.752 132 L CB -0.488 41.557 42.059 -0.023 0.000 0.896 132 L HN 0.920 nan 8.230 nan 0.000 0.433 133 E N 0.376 120.563 120.200 -0.022 0.000 2.077 133 E HA -0.255 4.096 4.350 0.001 0.000 0.193 133 E C 1.572 178.160 176.600 -0.019 0.000 0.989 133 E CA 1.621 58.010 56.400 -0.018 0.000 0.800 133 E CB 0.119 29.809 29.700 -0.016 0.000 0.746 133 E HN 0.435 nan 8.360 nan 0.000 0.452 134 D N 0.190 120.575 120.400 -0.025 0.000 2.183 134 D HA -0.089 4.551 4.640 0.001 0.000 0.203 134 D C 1.955 178.238 176.300 -0.028 0.000 0.969 134 D CA 0.636 54.620 54.000 -0.027 0.000 0.842 134 D CB -0.081 40.695 40.800 -0.040 0.000 0.957 134 D HN 0.304 nan 8.370 nan 0.000 0.484 135 I N 1.008 121.559 120.570 -0.031 0.000 2.226 135 I HA -0.225 3.946 4.170 0.001 0.000 0.245 135 I C 2.178 178.281 176.117 -0.023 0.000 1.100 135 I CA 1.118 62.401 61.300 -0.029 0.000 1.374 135 I CB -0.142 37.839 38.000 -0.032 0.000 1.057 135 I HN -0.021 nan 8.210 nan 0.000 0.413 136 E N 0.840 121.027 120.200 -0.020 0.000 2.077 136 E HA -0.229 4.121 4.350 0.001 0.000 0.193 136 E C 2.152 178.744 176.600 -0.013 0.000 0.989 136 E CA 1.074 57.464 56.400 -0.017 0.000 0.800 136 E CB -0.037 29.654 29.700 -0.015 0.000 0.746 136 E HN 0.434 nan 8.360 nan 0.000 0.452 137 K N 0.487 120.880 120.400 -0.011 0.000 2.097 137 K HA -0.079 4.242 4.320 0.001 0.000 0.206 137 K C 2.369 178.967 176.600 -0.003 0.000 1.049 137 K CA 1.228 57.512 56.287 -0.005 0.000 0.933 137 K CB -0.020 32.479 32.500 -0.003 0.000 0.717 137 K HN -0.069 nan 8.250 nan 0.000 0.442 138 S N 1.211 116.908 115.700 -0.006 0.000 2.368 138 S HA -0.170 4.300 4.470 0.001 0.000 0.225 138 S C 1.843 176.441 174.600 -0.004 0.000 1.030 138 S CA 1.466 59.665 58.200 -0.001 0.000 0.999 138 S CB -0.158 63.039 63.200 -0.004 0.000 0.844 138 S HN 0.199 nan 8.310 nan 0.000 0.459 139 K N 1.830 122.223 120.400 -0.012 0.000 2.032 139 K HA -0.038 4.282 4.320 0.001 0.000 0.209 139 K C 1.740 178.333 176.600 -0.011 0.000 1.048 139 K CA 1.296 57.573 56.287 -0.017 0.000 0.927 139 K CB -0.603 31.883 32.500 -0.022 0.000 0.712 139 K HN 0.183 nan 8.250 nan 0.000 0.441 140 I N 0.932 121.498 120.570 -0.007 0.000 2.264 140 I HA -0.232 3.939 4.170 0.001 0.000 0.248 140 I C 1.992 178.110 176.117 0.002 0.000 1.111 140 I CA 1.315 62.613 61.300 -0.003 0.000 1.382 140 I CB -0.874 37.125 38.000 -0.002 0.000 1.060 140 I HN 0.196 nan 8.210 nan 0.000 0.418 141 L N 0.222 121.449 121.223 0.006 0.000 2.622 141 L HA -0.073 4.268 4.340 0.001 0.000 0.233 141 L C 0.981 177.859 176.870 0.013 0.000 1.156 141 L CA 0.483 55.331 54.840 0.012 0.000 0.866 141 L CB -0.283 41.786 42.059 0.017 0.000 0.980 141 L HN 0.299 nan 8.230 nan 0.000 0.448 142 K N -1.789 118.615 120.400 0.007 0.000 3.423 142 K HA -0.148 4.172 4.320 0.001 0.000 0.306 142 K C 0.456 177.065 176.600 0.015 0.000 1.331 142 K CA 0.416 56.707 56.287 0.006 0.000 0.905 142 K CB -1.951 30.555 32.500 0.009 0.000 1.332 142 K HN 0.317 nan 8.250 nan 0.000 0.473 143 A N 1.262 124.095 122.820 0.021 0.000 2.498 143 A HA 0.125 4.446 4.320 0.001 0.000 0.239 143 A C 1.171 178.761 177.584 0.010 0.000 1.068 143 A CA 0.270 52.335 52.037 0.047 0.000 0.766 143 A CB 0.192 19.226 19.000 0.056 0.000 1.003 143 A HN 0.359 nan 8.150 nan 0.000 0.497 144 Q N 0.573 120.390 119.800 0.030 0.000 2.384 144 Q HA 0.307 4.648 4.340 0.001 0.000 0.207 144 Q C -0.996 174.684 176.000 -0.533 0.000 0.904 144 Q CA 0.632 56.300 55.803 -0.226 0.000 0.933 144 Q CB 0.380 28.975 28.738 -0.239 0.000 1.077 144 Q HN 0.681 nan 8.270 nan 0.000 0.522 145 F N 0.915 120.866 119.950 0.003 0.000 2.576 145 F HA 0.556 5.084 4.527 0.001 0.000 0.313 145 F C -0.317 175.484 175.800 0.003 0.000 1.078 145 F CA -1.685 56.318 58.000 0.004 0.000 0.921 145 F CB 1.718 40.724 39.000 0.010 0.000 1.232 145 F HN -0.159 nan 8.300 nan 0.000 0.459 146 I N -0.965 119.701 120.570 0.159 0.000 2.785 146 I HA 0.692 4.863 4.170 0.001 0.000 0.302 146 I C -1.277 174.899 176.117 0.099 0.000 1.069 146 I CA -0.801 60.555 61.300 0.094 0.000 1.045 146 I CB 2.406 40.420 38.000 0.024 0.000 1.236 146 I HN 0.637 nan 8.210 nan 0.000 0.429 147 E N 5.200 125.448 120.200 0.079 0.000 2.182 147 E HA 0.477 4.827 4.350 0.001 0.000 0.258 147 E C -1.465 175.126 176.600 -0.014 0.000 0.879 147 E CA -0.737 55.722 56.400 0.100 0.000 0.754 147 E CB 1.589 31.419 29.700 0.217 0.000 1.162 147 E HN 0.660 nan 8.360 nan 0.000 0.419 148 L N 3.849 125.060 121.223 -0.019 0.000 2.410 148 L HA 0.150 4.491 4.340 0.001 0.000 0.273 148 L C 0.441 177.281 176.870 -0.050 0.000 1.152 148 L CA -0.503 54.288 54.840 -0.082 0.000 0.855 148 L CB 0.258 42.291 42.059 -0.043 0.000 1.129 148 L HN 0.546 nan 8.230 nan 0.000 0.463 149 H N 2.605 121.469 119.070 -0.344 0.000 3.089 149 H HA 0.058 4.614 4.556 0.001 0.000 0.262 149 H C 0.774 176.115 175.328 0.023 0.000 1.160 149 H CA -0.675 55.210 56.048 -0.272 0.000 1.482 149 H CB 0.544 30.005 29.762 -0.501 0.000 1.511 149 H HN 0.660 nan 8.280 nan 0.000 0.483 150 T N 0.378 115.166 114.554 0.390 0.000 3.194 150 T HA 0.075 4.426 4.350 0.001 0.000 0.251 150 T C 2.111 177.027 174.700 0.360 0.000 1.132 150 T CA 0.159 62.440 62.100 0.303 0.000 1.028 150 T CB 0.006 69.027 68.868 0.256 0.000 0.976 150 T HN 0.547 nan 8.240 nan 0.000 0.535 151 G N 1.157 110.180 108.800 0.372 0.000 2.418 151 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 151 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 151 G C 1.343 176.361 174.900 0.196 0.000 1.158 151 G CA 0.764 46.065 45.100 0.334 0.000 0.771 151 G HN 0.621 nan 8.290 nan 0.000 0.545 152 H N -0.847 118.202 119.070 -0.035 0.000 2.357 152 H HA -0.088 4.469 4.556 0.001 0.000 0.301 152 H C 2.084 177.473 175.328 0.102 0.000 1.082 152 H CA 1.425 57.480 56.048 0.011 0.000 1.342 152 H CB -0.481 29.253 29.762 -0.047 0.000 1.389 152 H HN 0.379 nan 8.280 nan 0.000 0.511 153 Y N 0.641 120.946 120.300 0.008 0.000 2.114 153 Y HA -0.277 4.273 4.550 0.001 0.000 0.282 153 Y C 2.541 178.533 175.900 0.155 0.000 1.165 153 Y CA 2.266 60.391 58.100 0.042 0.000 1.148 153 Y CB -0.942 37.544 38.460 0.043 0.000 0.972 153 Y HN 0.262 nan 8.280 nan 0.000 0.504 154 A N 0.731 123.565 122.820 0.023 0.000 1.902 154 A HA -0.226 4.094 4.320 0.001 0.000 0.217 154 A C 2.081 179.651 177.584 -0.022 0.000 1.181 154 A CA 1.919 53.943 52.037 -0.021 0.000 0.623 154 A CB -0.849 18.243 19.000 0.152 0.000 0.818 154 A HN 0.632 nan 8.150 nan 0.000 0.443 155 N N 0.000 118.704 118.700 0.007 0.000 2.188 155 N HA -0.067 4.674 4.740 0.001 0.000 0.184 155 N C 1.639 177.110 175.510 -0.065 0.000 1.018 155 N CA 1.189 54.241 53.050 0.003 0.000 0.858 155 N CB -0.431 38.088 38.487 0.055 0.000 0.989 155 N HN 0.517 nan 8.380 nan 0.000 0.426 156 L N 0.015 121.158 121.223 -0.133 0.000 2.072 156 L HA -0.129 4.211 4.340 0.001 0.000 0.205 156 L C 2.470 179.244 176.870 -0.160 0.000 1.079 156 L CA 0.964 55.725 54.840 -0.132 0.000 0.752 156 L CB -0.538 41.477 42.059 -0.073 0.000 0.906 156 L HN 0.315 nan 8.230 nan 0.000 0.436 157 H N 0.826 119.773 119.070 -0.206 0.000 2.319 157 H HA -0.161 4.396 4.556 0.001 0.000 0.299 157 H C 1.971 177.241 175.328 -0.097 0.000 1.092 157 H CA 1.925 57.861 56.048 -0.188 0.000 1.302 157 H CB 0.141 29.799 29.762 -0.173 0.000 1.373 157 H HN 0.330 nan 8.280 nan 0.000 0.497 158 N N 0.754 119.501 118.700 0.078 0.000 2.069 158 N HA -0.134 4.607 4.740 0.001 0.000 0.191 158 N C 2.103 177.570 175.510 -0.072 0.000 1.031 158 N CA 1.423 54.503 53.050 0.051 0.000 0.852 158 N CB -0.719 37.796 38.487 0.047 0.000 1.018 158 N HN 0.420 nan 8.380 nan 0.000 0.423 159 A N 0.842 123.580 122.820 -0.136 0.000 1.902 159 A HA -0.030 4.291 4.320 0.001 0.000 0.217 159 A C 2.360 179.754 177.584 -0.316 0.000 1.181 159 A CA 0.970 52.898 52.037 -0.181 0.000 0.623 159 A CB -0.630 18.275 19.000 -0.159 0.000 0.818 159 A HN 0.226 nan 8.150 nan 0.000 0.443 160 L N -2.686 118.197 121.223 -0.568 0.000 2.179 160 L HA 0.032 4.372 4.340 0.001 0.000 0.208 160 L C 1.327 177.565 176.870 -1.053 0.000 1.096 160 L CA 0.787 55.038 54.840 -0.982 0.000 0.779 160 L CB -0.075 40.987 42.059 -1.661 0.000 0.922 160 L HN 0.411 nan 8.230 nan 0.000 0.443 161 F N -1.635 118.112 119.950 -0.338 0.000 2.746 161 F HA 0.202 4.730 4.527 0.001 0.000 0.320 161 F C 1.064 176.792 175.800 -0.120 0.000 1.097 161 F CA -0.515 57.319 58.000 -0.277 0.000 1.195 161 F CB 0.107 38.818 39.000 -0.482 0.000 1.056 161 F HN -0.076 nan 8.300 nan 0.000 0.562 162 S N -0.190 115.524 115.700 0.023 0.000 2.745 162 S HA 0.303 4.774 4.470 0.001 0.000 0.306 162 S C 0.590 175.218 174.600 0.046 0.000 1.137 162 S CA -0.578 57.653 58.200 0.051 0.000 0.900 162 S CB 1.132 64.371 63.200 0.066 0.000 1.176 162 S HN 0.162 nan 8.310 nan 0.000 0.520 163 N N 0.332 119.079 118.700 0.078 0.000 2.383 163 N HA 0.031 4.771 4.740 0.001 0.000 0.192 163 N C 1.305 176.905 175.510 0.150 0.000 1.141 163 N CA 0.085 53.226 53.050 0.152 0.000 0.851 163 N CB -0.534 38.022 38.487 0.115 0.000 0.976 163 N HN 0.702 nan 8.380 nan 0.000 0.465 164 I N 1.595 122.214 120.570 0.081 0.000 2.335 164 I HA -0.298 3.873 4.170 0.001 0.000 0.251 164 I C 2.013 178.162 176.117 0.054 0.000 1.129 164 I CA 1.329 62.681 61.300 0.088 0.000 1.402 164 I CB -0.111 37.931 38.000 0.071 0.000 1.069 164 I HN 0.262 nan 8.210 nan 0.000 0.424 165 S N -0.801 114.872 115.700 -0.045 0.000 2.469 165 S HA -0.198 4.272 4.470 0.001 0.000 0.238 165 S C 1.681 176.143 174.600 -0.229 0.000 0.998 165 S CA 0.901 59.005 58.200 -0.160 0.000 0.957 165 S CB -0.673 62.368 63.200 -0.265 0.000 0.764 165 S HN 0.576 nan 8.310 nan 0.000 0.514 166 H N 1.666 120.744 119.070 0.014 0.000 2.539 166 H HA 0.236 4.793 4.556 0.001 0.000 0.269 166 H C 1.022 176.366 175.328 0.026 0.000 0.980 166 H CA 0.943 56.998 56.048 0.013 0.000 1.152 166 H CB 0.086 29.853 29.762 0.009 0.000 1.407 166 H HN 0.684 nan 8.280 nan 0.000 0.564 167 T N -3.386 111.246 114.554 0.130 0.000 2.938 167 T HA 0.553 4.904 4.350 0.001 0.000 0.285 167 T C 1.507 176.214 174.700 0.012 0.000 1.028 167 T CA -0.300 61.879 62.100 0.131 0.000 1.005 167 T CB 1.993 71.030 68.868 0.282 0.000 1.157 167 T HN 0.010 nan 8.240 nan 0.000 0.550 168 A N -0.158 122.578 122.820 -0.140 0.000 2.178 168 A HA 0.174 4.495 4.320 0.001 0.000 0.218 168 A C 1.337 178.581 177.584 -0.566 0.000 1.157 168 A CA 0.723 52.518 52.037 -0.403 0.000 0.689 168 A CB -1.125 17.544 19.000 -0.552 0.000 0.787 168 A HN 0.750 nan 8.150 nan 0.000 0.465 169 F N -0.045 119.920 119.950 0.025 0.000 2.765 169 F HA 0.404 4.931 4.527 0.001 0.000 0.302 169 F C 1.521 177.331 175.800 0.017 0.000 1.111 169 F CA -0.338 57.678 58.000 0.026 0.000 1.359 169 F CB -0.437 38.583 39.000 0.033 0.000 1.097 169 F HN 0.166 nan 8.300 nan 0.000 0.577 170 A N 1.500 124.377 122.820 0.096 0.000 2.565 170 A HA 0.200 4.520 4.320 0.001 0.000 0.237 170 A C 0.098 177.704 177.584 0.037 0.000 1.053 170 A CA -0.067 51.996 52.037 0.043 0.000 0.755 170 A CB -0.124 18.867 19.000 -0.014 0.000 0.980 170 A HN 0.323 nan 8.150 nan 0.000 0.506 171 L N 3.181 124.426 121.223 0.037 0.000 2.260 171 L HA 0.181 4.521 4.340 0.001 0.000 0.289 171 L C 1.610 178.492 176.870 0.019 0.000 1.057 171 L CA -0.325 54.539 54.840 0.041 0.000 0.811 171 L CB 1.062 43.156 42.059 0.058 0.000 1.184 171 L HN 1.065 nan 8.230 nan 0.000 0.429 172 K N 2.237 122.647 120.400 0.016 0.000 2.113 172 K HA -0.220 4.100 4.320 0.001 0.000 0.208 172 K C 1.305 177.912 176.600 0.011 0.000 1.047 172 K CA 1.815 58.105 56.287 0.005 0.000 0.928 172 K CB 0.296 32.799 32.500 0.005 0.000 0.716 172 K HN 0.587 nan 8.250 nan 0.000 0.446 173 E N 0.337 120.553 120.200 0.026 0.000 2.265 173 E HA -0.112 4.239 4.350 0.001 0.000 0.196 173 E C 1.065 177.685 176.600 0.034 0.000 0.996 173 E CA 0.810 57.230 56.400 0.033 0.000 0.832 173 E CB 0.096 29.825 29.700 0.049 0.000 0.756 173 E HN 0.320 nan 8.360 nan 0.000 0.491 174 L N 0.845 122.083 121.223 0.025 0.000 2.685 174 L HA 0.141 4.481 4.340 0.001 0.000 0.233 174 L C 0.293 177.148 176.870 -0.025 0.000 1.173 174 L CA -0.271 54.573 54.840 0.005 0.000 0.961 174 L CB 0.102 42.159 42.059 -0.004 0.000 1.217 174 L HN -0.028 nan 8.230 nan 0.000 0.478 175 D N 1.765 122.152 120.400 -0.022 0.000 2.483 175 D HA 0.207 4.848 4.640 0.001 0.000 0.220 175 D C -0.199 176.081 176.300 -0.032 0.000 1.173 175 D CA 0.331 54.308 54.000 -0.039 0.000 0.964 175 D CB 0.300 41.079 40.800 -0.035 0.000 1.046 175 D HN 0.226 nan 8.370 nan 0.000 0.517 176 Q N 1.368 121.144 119.800 -0.040 0.000 2.501 176 Q HA 0.211 4.551 4.340 0.001 0.000 0.288 176 Q C -0.758 175.216 176.000 -0.043 0.000 1.051 176 Q CA -1.150 54.634 55.803 -0.031 0.000 0.788 176 Q CB 1.847 30.573 28.738 -0.020 0.000 1.469 176 Q HN 0.509 nan 8.270 nan 0.000 0.416 177 D N 0.846 121.226 120.400 -0.034 0.000 2.400 177 D HA -0.062 4.578 4.640 0.001 0.000 0.238 177 D C 0.377 176.647 176.300 -0.051 0.000 1.157 177 D CA 0.180 54.157 54.000 -0.039 0.000 0.889 177 D CB 1.178 41.963 40.800 -0.026 0.000 1.199 177 D HN 0.547 nan 8.370 nan 0.000 0.436 178 K N 2.142 122.504 120.400 -0.063 0.000 2.097 178 K HA -0.215 4.105 4.320 0.001 0.000 0.206 178 K C 2.124 178.684 176.600 -0.067 0.000 1.049 178 K CA 1.300 57.534 56.287 -0.087 0.000 0.933 178 K CB 0.015 32.458 32.500 -0.095 0.000 0.717 178 K HN 0.437 nan 8.250 nan 0.000 0.442 179 K N -0.246 120.130 120.400 -0.040 0.000 2.032 179 K HA -0.164 4.156 4.320 0.001 0.000 0.209 179 K C 2.131 178.725 176.600 -0.010 0.000 1.048 179 K CA 1.994 58.269 56.287 -0.020 0.000 0.927 179 K CB -0.400 32.094 32.500 -0.011 0.000 0.712 179 K HN 0.162 nan 8.250 nan 0.000 0.441 180 T N 0.519 115.067 114.554 -0.010 0.000 2.821 180 T HA -0.060 4.291 4.350 0.001 0.000 0.267 180 T C 1.793 176.496 174.700 0.006 0.000 1.046 180 T CA 1.133 63.235 62.100 0.003 0.000 1.139 180 T CB -0.118 68.753 68.868 0.004 0.000 0.871 180 T HN 0.209 nan 8.240 nan 0.000 0.454 181 L N 0.756 121.966 121.223 -0.022 0.000 2.046 181 L HA -0.099 4.242 4.340 0.001 0.000 0.208 181 L C 2.903 179.769 176.870 -0.007 0.000 1.077 181 L CA 1.647 56.466 54.840 -0.034 0.000 0.747 181 L CB -0.572 41.425 42.059 -0.105 0.000 0.896 181 L HN 0.327 nan 8.230 nan 0.000 0.432 182 Q N 0.266 120.053 119.800 -0.023 0.000 2.124 182 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 182 Q C 2.136 178.215 176.000 0.131 0.000 0.977 182 Q CA 1.983 57.809 55.803 0.038 0.000 0.850 182 Q CB -0.205 28.535 28.738 0.003 0.000 0.901 182 Q HN 0.425 nan 8.270 nan 0.000 0.429 183 A N 0.073 122.940 122.820 0.079 0.000 1.898 183 A HA -0.229 4.092 4.320 0.001 0.000 0.216 183 A C 2.044 179.680 177.584 0.086 0.000 1.181 183 A CA 1.595 53.679 52.037 0.077 0.000 0.620 183 A CB -0.580 18.449 19.000 0.048 0.000 0.819 183 A HN 0.556 nan 8.150 nan 0.000 0.442 184 Q N -1.798 118.054 119.800 0.086 0.000 2.084 184 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 184 Q C 1.905 177.971 176.000 0.110 0.000 0.978 184 Q CA 1.665 57.523 55.803 0.092 0.000 0.844 184 Q CB -0.325 28.466 28.738 0.088 0.000 0.898 184 Q HN 0.748 nan 8.270 nan 0.000 0.426 185 F N 1.944 121.891 119.950 -0.004 0.000 2.075 185 F HA -0.219 4.308 4.527 0.001 0.000 0.297 185 F C 2.047 177.908 175.800 0.102 0.000 1.113 185 F CA 1.446 59.463 58.000 0.028 0.000 1.218 185 F CB -0.006 39.002 39.000 0.013 0.000 0.984 185 F HN -0.029 nan 8.300 nan 0.000 0.472 186 E N 0.659 120.894 120.200 0.060 0.000 2.077 186 E HA -0.258 4.092 4.350 0.001 0.000 0.193 186 E C 2.188 178.743 176.600 -0.075 0.000 0.989 186 E CA 1.391 57.767 56.400 -0.041 0.000 0.800 186 E CB -0.545 29.209 29.700 0.090 0.000 0.746 186 E HN 0.494 nan 8.360 nan 0.000 0.452 187 K N 0.981 121.370 120.400 -0.018 0.000 2.026 187 K HA -0.212 4.109 4.320 0.001 0.000 0.208 187 K C 2.114 178.698 176.600 -0.028 0.000 1.048 187 K CA 1.640 57.921 56.287 -0.010 0.000 0.929 187 K CB 0.005 32.518 32.500 0.022 0.000 0.713 187 K HN -0.120 nan 8.250 nan 0.000 0.439 188 E N 0.540 120.725 120.200 -0.025 0.000 2.072 188 E HA -0.175 4.176 4.350 0.001 0.000 0.191 188 E C 1.826 178.392 176.600 -0.056 0.000 0.985 188 E CA 0.944 57.347 56.400 0.005 0.000 0.801 188 E CB -0.214 29.525 29.700 0.065 0.000 0.750 188 E HN 0.299 nan 8.360 nan 0.000 0.452 189 L N 0.551 121.673 121.223 -0.168 0.000 2.056 189 L HA -0.115 4.225 4.340 0.001 0.000 0.207 189 L C 2.255 179.031 176.870 -0.156 0.000 1.078 189 L CA 1.827 56.534 54.840 -0.222 0.000 0.749 189 L CB -0.815 41.032 42.059 -0.354 0.000 0.901 189 L HN 0.168 nan 8.230 nan 0.000 0.433 190 Q N 0.014 119.745 119.800 -0.114 0.000 2.084 190 Q HA -0.251 4.090 4.340 0.001 0.000 0.202 190 Q C 2.125 178.087 176.000 -0.063 0.000 0.978 190 Q CA 2.150 57.909 55.803 -0.073 0.000 0.844 190 Q CB -0.604 28.107 28.738 -0.046 0.000 0.898 190 Q HN 0.668 nan 8.270 nan 0.000 0.426 191 N N -0.786 117.881 118.700 -0.056 0.000 2.166 191 N HA -0.111 4.629 4.740 0.001 0.000 0.186 191 N C 1.595 177.070 175.510 -0.060 0.000 1.019 191 N CA 1.298 54.321 53.050 -0.044 0.000 0.856 191 N CB -0.237 38.235 38.487 -0.026 0.000 0.993 191 N HN 0.327 nan 8.380 nan 0.000 0.426 192 L N 0.257 121.429 121.223 -0.085 0.000 2.042 192 L HA -0.191 4.150 4.340 0.001 0.000 0.210 192 L C 2.456 179.268 176.870 -0.095 0.000 1.076 192 L CA 1.644 56.420 54.840 -0.107 0.000 0.749 192 L CB -0.502 41.445 42.059 -0.187 0.000 0.893 192 L HN 0.425 nan 8.230 nan 0.000 0.432 193 E N 0.116 120.259 120.200 -0.095 0.000 2.072 193 E HA -0.259 4.091 4.350 0.001 0.000 0.191 193 E C 2.228 178.794 176.600 -0.055 0.000 0.985 193 E CA 0.924 57.279 56.400 -0.075 0.000 0.801 193 E CB 0.002 29.661 29.700 -0.069 0.000 0.750 193 E HN 0.246 nan 8.360 nan 0.000 0.452 194 L N 0.479 121.672 121.223 -0.050 0.000 2.046 194 L HA -0.183 4.157 4.340 0.001 0.000 0.208 194 L C 2.286 179.133 176.870 -0.038 0.000 1.077 194 L CA 1.496 56.313 54.840 -0.039 0.000 0.747 194 L CB -0.508 41.531 42.059 -0.034 0.000 0.896 194 L HN 0.354 nan 8.230 nan 0.000 0.432 195 C N -1.158 118.116 119.300 -0.044 0.000 2.429 195 C HA -0.107 4.353 4.460 0.001 0.000 0.277 195 C C 2.982 177.947 174.990 -0.041 0.000 1.262 195 C CA 0.589 59.581 59.018 -0.042 0.000 1.733 195 C CB -1.434 26.277 27.740 -0.048 0.000 2.010 195 C HN 0.695 nan 8.230 nan 0.000 0.483 196 A N 0.559 123.352 122.820 -0.045 0.000 1.902 196 A HA -0.208 4.112 4.320 0.001 0.000 0.217 196 A C 2.146 179.709 177.584 -0.036 0.000 1.181 196 A CA 1.695 53.708 52.037 -0.040 0.000 0.623 196 A CB -0.475 18.498 19.000 -0.045 0.000 0.818 196 A HN 0.693 nan 8.150 nan 0.000 0.443 197 K N -0.500 119.879 120.400 -0.036 0.000 2.032 197 K HA -0.208 4.113 4.320 0.001 0.000 0.209 197 K C 2.217 178.799 176.600 -0.030 0.000 1.048 197 K CA 1.739 58.007 56.287 -0.031 0.000 0.927 197 K CB -0.143 32.339 32.500 -0.029 0.000 0.712 197 K HN 0.340 nan 8.250 nan 0.000 0.441 198 K N 0.820 121.202 120.400 -0.031 0.000 2.026 198 K HA -0.110 4.210 4.320 0.001 0.000 0.208 198 K C 2.022 178.603 176.600 -0.032 0.000 1.048 198 K CA 1.850 58.119 56.287 -0.029 0.000 0.929 198 K CB -0.875 31.608 32.500 -0.029 0.000 0.713 198 K HN 0.204 nan 8.250 nan 0.000 0.439 199 G N 1.008 109.788 108.800 -0.034 0.000 2.476 199 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 199 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 199 G C 1.464 176.338 174.900 -0.043 0.000 1.164 199 G CA 1.108 46.186 45.100 -0.037 0.000 0.768 199 G HN 0.337 nan 8.290 nan 0.000 0.560 200 L N 0.711 121.910 121.223 -0.040 0.000 2.046 200 L HA 0.008 4.348 4.340 0.001 0.000 0.208 200 L C 2.651 179.498 176.870 -0.040 0.000 1.077 200 L CA 2.491 57.306 54.840 -0.042 0.000 0.747 200 L CB -0.566 41.472 42.059 -0.035 0.000 0.896 200 L HN 0.461 nan 8.230 nan 0.000 0.432 201 E N -0.550 119.630 120.200 -0.034 0.000 2.118 201 E HA -0.228 4.123 4.350 0.001 0.000 0.195 201 E C 1.927 178.507 176.600 -0.033 0.000 0.992 201 E CA 1.301 57.682 56.400 -0.030 0.000 0.804 201 E CB -0.155 29.529 29.700 -0.026 0.000 0.741 201 E HN 0.591 nan 8.360 nan 0.000 0.458 202 L N -0.613 120.588 121.223 -0.037 0.000 2.591 202 L HA 0.181 4.522 4.340 0.001 0.000 0.228 202 L C 1.369 178.210 176.870 -0.048 0.000 1.133 202 L CA 0.417 55.234 54.840 -0.038 0.000 0.880 202 L CB 0.203 42.241 42.059 -0.035 0.000 1.033 202 L HN 0.393 nan 8.230 nan 0.000 0.450 203 G N 0.456 109.222 108.800 -0.056 0.000 2.143 203 G HA2 -0.253 3.707 3.960 0.001 0.000 0.249 203 G HA3 -0.253 3.707 3.960 0.001 0.000 0.249 203 G C 0.153 174.988 174.900 -0.107 0.000 0.981 203 G CA -0.209 44.847 45.100 -0.073 0.000 0.665 203 G HN 0.221 nan 8.290 nan 0.000 0.528 204 L N -0.230 120.931 121.223 -0.103 0.000 2.399 204 L HA 0.499 4.840 4.340 0.001 0.000 0.266 204 L C 0.907 177.682 176.870 -0.158 0.000 1.114 204 L CA -0.616 54.139 54.840 -0.141 0.000 0.804 204 L CB 0.869 42.877 42.059 -0.086 0.000 1.146 204 L HN -0.006 nan 8.230 nan 0.000 0.451 205 K N 1.105 121.356 120.400 -0.249 0.000 2.172 205 K HA 0.490 4.810 4.320 0.001 0.000 0.276 205 K C -1.142 175.457 176.600 -0.002 0.000 1.013 205 K CA -0.562 55.636 56.287 -0.147 0.000 0.913 205 K CB 1.877 34.233 32.500 -0.239 0.000 1.055 205 K HN 0.241 nan 8.250 nan 0.000 0.461 206 V N 2.547 122.477 119.914 0.028 0.000 2.384 206 V HA 0.500 4.620 4.120 0.001 0.000 0.287 206 V C -0.153 175.980 176.094 0.065 0.000 1.020 206 V CA -0.771 61.553 62.300 0.040 0.000 0.850 206 V CB 1.179 33.004 31.823 0.003 0.000 0.987 206 V HN 0.926 nan 8.190 nan 0.000 0.436 207 A N 3.945 126.817 122.820 0.086 0.000 2.309 207 A HA 1.064 5.385 4.320 0.001 0.000 0.317 207 A C -0.198 177.425 177.584 0.066 0.000 1.134 207 A CA -0.281 51.803 52.037 0.079 0.000 0.866 207 A CB 1.848 20.907 19.000 0.099 0.000 1.329 207 A HN 1.544 nan 8.150 nan 0.000 0.477 208 A N -0.991 121.871 122.820 0.070 0.000 2.574 208 A HA 0.870 5.190 4.320 0.001 0.000 0.297 208 A C -0.330 177.331 177.584 0.128 0.000 1.062 208 A CA 0.040 52.129 52.037 0.087 0.000 0.686 208 A CB 1.472 20.490 19.000 0.030 0.000 1.285 208 A HN 2.456 nan 8.150 nan 0.000 0.403 209 G N 0.479 109.410 108.800 0.219 0.000 2.616 209 G HA2 0.647 4.607 3.960 0.001 0.000 0.294 209 G HA3 0.647 4.607 3.960 0.001 0.000 0.294 209 G C -1.175 174.034 174.900 0.515 0.000 1.489 209 G CA -0.170 45.107 45.100 0.294 0.000 0.836 209 G HN 1.527 nan 8.290 nan 0.000 0.527 210 H N -0.800 118.376 119.070 0.177 0.000 6.118 210 H HA 0.011 4.568 4.556 0.001 0.000 0.849 210 H C 1.019 176.476 175.328 0.215 0.000 1.894 210 H CA 0.634 56.804 56.048 0.203 0.000 1.373 210 H CB -0.782 29.188 29.762 0.347 0.000 4.437 210 H HN 2.418 nan 8.280 nan 0.000 0.672 211 G N 2.679 111.565 108.800 0.144 0.000 2.179 211 G HA2 -0.302 3.658 3.960 0.001 0.000 0.260 211 G HA3 -0.302 3.658 3.960 0.001 0.000 0.260 211 G C 0.414 175.373 174.900 0.098 0.000 0.977 211 G CA 0.337 45.511 45.100 0.123 0.000 0.641 211 G HN 0.422 nan 8.290 nan 0.000 0.533 212 L N 1.235 122.512 121.223 0.090 0.000 2.416 212 L HA 0.451 4.792 4.340 0.001 0.000 0.272 212 L C 0.690 177.542 176.870 -0.030 0.000 1.161 212 L CA -0.039 54.832 54.840 0.051 0.000 0.845 212 L CB 0.568 42.650 42.059 0.037 0.000 1.119 212 L HN 0.598 nan 8.230 nan 0.000 0.464 213 N N 0.638 119.312 118.700 -0.043 0.000 3.102 213 N HA 0.182 4.922 4.740 0.001 0.000 0.299 213 N C -0.112 175.349 175.510 -0.082 0.000 1.482 213 N CA -0.735 52.289 53.050 -0.043 0.000 0.785 213 N CB 0.336 38.856 38.487 0.056 0.000 1.680 213 N HN 0.314 nan 8.380 nan 0.000 0.594 214 Y N -0.849 119.438 120.300 -0.020 0.000 2.583 214 Y HA 0.214 4.765 4.550 0.001 0.000 0.293 214 Y C 1.486 177.369 175.900 -0.027 0.000 1.157 214 Y CA 0.380 58.467 58.100 -0.021 0.000 1.315 214 Y CB 0.199 38.645 38.460 -0.022 0.000 1.021 214 Y HN 0.312 nan 8.280 nan 0.000 0.536 215 K N -0.105 120.346 120.400 0.086 0.000 2.225 215 K HA 0.033 4.353 4.320 0.001 0.000 0.204 215 K C 1.418 177.916 176.600 -0.169 0.000 1.047 215 K CA 0.977 57.281 56.287 0.030 0.000 0.970 215 K CB -0.632 31.939 32.500 0.118 0.000 0.939 215 K HN 0.385 nan 8.250 nan 0.000 0.472 216 N N 1.234 119.736 118.700 -0.329 0.000 2.515 216 N HA -0.084 4.656 4.740 0.001 0.000 0.185 216 N C 1.451 176.881 175.510 -0.132 0.000 1.109 216 N CA 0.429 53.056 53.050 -0.705 0.000 0.903 216 N CB -0.396 37.743 38.487 -0.580 0.000 0.969 216 N HN -0.112 nan 8.380 nan 0.000 0.450 217 V N 0.441 120.312 119.914 -0.072 0.000 2.667 217 V HA -0.112 4.009 4.120 0.001 0.000 0.252 217 V C 1.903 177.987 176.094 -0.016 0.000 1.065 217 V CA 1.466 63.752 62.300 -0.025 0.000 1.083 217 V CB -0.406 31.370 31.823 -0.078 0.000 0.692 217 V HN 0.278 nan 8.190 nan 0.000 0.468 218 K N 0.429 120.818 120.400 -0.018 0.000 2.057 218 K HA -0.120 4.200 4.320 0.001 0.000 0.207 218 K C -0.156 176.456 176.600 0.020 0.000 1.049 218 K CA 1.872 58.160 56.287 0.001 0.000 0.931 218 K CB -1.377 31.127 32.500 0.006 0.000 0.714 218 K HN 0.465 nan 8.250 nan 0.000 0.440 219 P HA -0.083 nan 4.420 nan 0.000 0.221 219 P C 1.309 178.589 177.300 -0.034 0.000 1.150 219 P CA 0.804 63.944 63.100 0.067 0.000 0.800 219 P CB 0.118 31.948 31.700 0.216 0.000 0.787 220 V N -0.601 119.264 119.914 -0.083 0.000 2.427 220 V HA -0.165 3.955 4.120 0.001 0.000 0.248 220 V C 2.405 178.449 176.094 -0.083 0.000 1.051 220 V CA 1.470 63.679 62.300 -0.152 0.000 1.048 220 V CB -1.161 30.552 31.823 -0.184 0.000 0.666 220 V HN -0.030 nan 8.190 nan 0.000 0.456 221 V N 0.054 119.938 119.914 -0.050 0.000 2.469 221 V HA -0.279 3.842 4.120 0.001 0.000 0.251 221 V C 2.299 178.375 176.094 -0.030 0.000 1.064 221 V CA 1.880 64.159 62.300 -0.034 0.000 1.066 221 V CB -0.781 31.028 31.823 -0.023 0.000 0.667 221 V HN 0.567 nan 8.190 nan 0.000 0.461 222 K N -0.232 120.150 120.400 -0.029 0.000 2.504 222 K HA 0.102 4.422 4.320 0.001 0.000 0.195 222 K C 0.538 177.119 176.600 -0.033 0.000 1.036 222 K CA 0.458 56.731 56.287 -0.023 0.000 0.984 222 K CB -0.037 32.456 32.500 -0.013 0.000 0.788 222 K HN 0.429 nan 8.250 nan 0.000 0.488 223 I N 3.041 123.582 120.570 -0.048 0.000 2.294 223 I HA -0.023 4.148 4.170 0.001 0.000 0.295 223 I C 1.444 177.539 176.117 -0.038 0.000 1.098 223 I CA -0.142 61.127 61.300 -0.052 0.000 1.277 223 I CB 0.772 38.727 38.000 -0.076 0.000 1.434 223 I HN 0.123 nan 8.210 nan 0.000 0.498 224 K N 4.249 124.631 120.400 -0.029 0.000 2.283 224 K HA -0.138 4.183 4.320 0.001 0.000 0.202 224 K C 0.869 177.457 176.600 -0.020 0.000 1.048 224 K CA 1.329 57.603 56.287 -0.021 0.000 0.948 224 K CB 0.124 32.614 32.500 -0.017 0.000 0.742 224 K HN 0.449 nan 8.250 nan 0.000 0.458 225 E N 0.915 121.100 120.200 -0.025 0.000 2.435 225 E HA 0.138 4.489 4.350 0.001 0.000 0.195 225 E C -0.024 176.564 176.600 -0.020 0.000 1.029 225 E CA 0.251 56.638 56.400 -0.023 0.000 0.865 225 E CB 0.110 29.793 29.700 -0.028 0.000 0.833 225 E HN 0.342 nan 8.360 nan 0.000 0.510 226 I N 1.352 121.909 120.570 -0.022 0.000 2.337 226 I HA -0.002 4.169 4.170 0.001 0.000 0.291 226 I C 0.977 177.094 176.117 -0.001 0.000 1.046 226 I CA -0.479 60.814 61.300 -0.012 0.000 1.324 226 I CB 0.882 38.867 38.000 -0.025 0.000 1.409 226 I HN 0.246 nan 8.210 nan 0.000 0.494 227 C N 2.607 121.917 119.300 0.017 0.000 2.799 227 C HA 0.355 4.815 4.460 0.001 0.000 0.267 227 C C 0.632 175.640 174.990 0.031 0.000 1.257 227 C CA -0.199 58.834 59.018 0.024 0.000 1.702 227 C CB -1.119 26.643 27.740 0.036 0.000 1.934 227 C HN 0.860 nan 8.230 nan 0.000 0.594 228 E N 0.344 120.565 120.200 0.034 0.000 2.352 228 E HA 0.634 4.985 4.350 0.001 0.000 0.280 228 E C -1.828 174.788 176.600 0.026 0.000 0.930 228 E CA -0.604 55.815 56.400 0.032 0.000 0.765 228 E CB 1.506 31.236 29.700 0.050 0.000 1.219 228 E HN 0.465 nan 8.360 nan 0.000 0.434 229 L N 3.189 124.420 121.223 0.014 0.000 2.365 229 L HA 0.541 4.882 4.340 0.001 0.000 0.273 229 L C -0.529 176.348 176.870 0.011 0.000 1.000 229 L CA -1.042 53.807 54.840 0.014 0.000 0.819 229 L CB 1.952 44.007 42.059 -0.007 0.000 1.284 229 L HN 0.455 nan 8.230 nan 0.000 0.418 230 N N 4.616 123.334 118.700 0.029 0.000 2.446 230 N HA 0.594 5.334 4.740 0.001 0.000 0.265 230 N C -1.083 174.434 175.510 0.010 0.000 0.975 230 N CA -0.237 52.822 53.050 0.015 0.000 0.928 230 N CB 2.363 40.863 38.487 0.022 0.000 1.160 230 N HN 0.437 nan 8.380 nan 0.000 0.495 231 I N 0.248 120.805 120.570 -0.021 0.000 2.582 231 I HA 0.395 4.566 4.170 0.001 0.000 0.292 231 I C 0.952 177.037 176.117 -0.053 0.000 1.066 231 I CA -0.585 60.688 61.300 -0.045 0.000 1.053 231 I CB 2.383 40.336 38.000 -0.077 0.000 1.241 231 I HN 0.530 nan 8.210 nan 0.000 0.421 232 G N 2.471 111.227 108.800 -0.074 0.000 2.561 232 G HA2 -0.046 3.914 3.960 0.001 0.000 0.197 232 G HA3 -0.046 3.914 3.960 0.001 0.000 0.197 232 G C 0.876 175.716 174.900 -0.099 0.000 1.250 232 G CA 0.223 45.282 45.100 -0.069 0.000 0.703 232 G HN 0.500 nan 8.290 nan 0.000 0.625 233 Q N 1.524 121.201 119.800 -0.205 0.000 2.096 233 Q HA -0.135 4.205 4.340 0.001 0.000 0.204 233 Q C 2.704 178.615 176.000 -0.148 0.000 0.982 233 Q CA 2.349 57.945 55.803 -0.344 0.000 0.850 233 Q CB -0.333 28.074 28.738 -0.551 0.000 0.901 233 Q HN 0.522 nan 8.270 nan 0.000 0.422 234 S N -0.499 115.160 115.700 -0.069 0.000 2.406 234 S HA -0.052 4.419 4.470 0.001 0.000 0.228 234 S C 2.077 176.786 174.600 0.182 0.000 1.020 234 S CA 0.809 59.038 58.200 0.048 0.000 0.965 234 S CB -0.447 62.779 63.200 0.045 0.000 0.798 234 S HN 0.390 nan 8.310 nan 0.000 0.488 235 I N 1.376 122.012 120.570 0.111 0.000 2.286 235 I HA -0.091 4.080 4.170 0.001 0.000 0.245 235 I C 2.381 178.575 176.117 0.129 0.000 1.104 235 I CA 0.824 62.231 61.300 0.179 0.000 1.397 235 I CB -0.396 37.651 38.000 0.079 0.000 1.072 235 I HN 0.200 nan 8.210 nan 0.000 0.417 236 V N 1.159 121.112 119.914 0.064 0.000 2.343 236 V HA -0.281 3.839 4.120 0.001 0.000 0.247 236 V C 2.728 178.862 176.094 0.066 0.000 1.051 236 V CA 1.955 64.289 62.300 0.056 0.000 1.036 236 V CB -1.073 30.782 31.823 0.053 0.000 0.654 236 V HN 0.481 nan 8.190 nan 0.000 0.451 237 A N 0.538 123.399 122.820 0.068 0.000 1.902 237 A HA -0.248 4.073 4.320 0.001 0.000 0.217 237 A C 2.322 180.015 177.584 0.182 0.000 1.181 237 A CA 2.110 54.207 52.037 0.100 0.000 0.623 237 A CB -0.506 18.536 19.000 0.070 0.000 0.818 237 A HN 0.478 nan 8.150 nan 0.000 0.443 238 R N 0.967 121.561 120.500 0.155 0.000 2.092 238 R HA -0.106 4.235 4.340 0.001 0.000 0.231 238 R C 2.343 178.732 176.300 0.149 0.000 1.119 238 R CA 2.187 58.353 56.100 0.110 0.000 0.970 238 R CB -0.804 29.439 30.300 -0.096 0.000 0.864 238 R HN 0.571 nan 8.270 nan 0.000 0.440 239 S N -0.644 115.117 115.700 0.102 0.000 2.400 239 S HA -0.116 4.354 4.470 0.001 0.000 0.232 239 S C 1.991 176.600 174.600 0.014 0.000 1.025 239 S CA 1.368 59.602 58.200 0.057 0.000 0.993 239 S CB -0.680 62.548 63.200 0.046 0.000 0.808 239 S HN 0.127 nan 8.310 nan 0.000 0.478 240 V N 0.656 120.553 119.914 -0.028 0.000 2.469 240 V HA -0.140 3.980 4.120 0.001 0.000 0.251 240 V C 2.119 177.996 176.094 -0.363 0.000 1.064 240 V CA 2.034 64.201 62.300 -0.223 0.000 1.066 240 V CB -0.988 30.619 31.823 -0.359 0.000 0.667 240 V HN 0.554 nan 8.190 nan 0.000 0.461 241 F N 0.255 120.183 119.950 -0.037 0.000 2.317 241 F HA -0.010 4.518 4.527 0.001 0.000 0.293 241 F C 2.441 178.214 175.800 -0.046 0.000 1.085 241 F CA 1.388 59.361 58.000 -0.045 0.000 1.390 241 F CB -0.490 38.473 39.000 -0.062 0.000 1.077 241 F HN 0.272 nan 8.300 nan 0.000 0.517 242 T N -3.196 111.425 114.554 0.113 0.000 2.975 242 T HA 0.559 4.909 4.350 0.001 0.000 0.257 242 T C 0.898 175.608 174.700 0.015 0.000 1.003 242 T CA 0.263 62.391 62.100 0.047 0.000 0.932 242 T CB 0.201 69.078 68.868 0.015 0.000 1.087 242 T HN 0.437 nan 8.240 nan 0.000 0.512 243 G N 1.199 110.007 108.800 0.013 0.000 2.692 243 G HA2 -0.018 3.942 3.960 0.001 0.000 0.686 243 G HA3 -0.018 3.942 3.960 0.001 0.000 0.686 243 G C -0.034 174.873 174.900 0.011 0.000 1.243 243 G CA -0.279 44.823 45.100 0.004 0.000 0.782 243 G HN 0.507 nan 8.290 nan 0.000 0.625 244 L N 0.767 122.001 121.223 0.018 0.000 2.056 244 L HA 0.022 4.362 4.340 0.001 0.000 0.207 244 L C 2.871 179.750 176.870 0.015 0.000 1.078 244 L CA 3.092 57.951 54.840 0.033 0.000 0.749 244 L CB -0.669 41.417 42.059 0.045 0.000 0.901 244 L HN 0.901 nan 8.230 nan 0.000 0.433 245 Q N -0.633 119.153 119.800 -0.022 0.000 2.030 245 Q HA -0.264 4.077 4.340 0.001 0.000 0.204 245 Q C 1.875 177.785 176.000 -0.150 0.000 0.986 245 Q CA 2.192 57.907 55.803 -0.146 0.000 0.843 245 Q CB -0.136 28.465 28.738 -0.230 0.000 0.904 245 Q HN 0.569 nan 8.270 nan 0.000 0.420 246 N N 0.314 118.962 118.700 -0.086 0.000 2.166 246 N HA -0.126 4.614 4.740 0.001 0.000 0.186 246 N C 1.581 177.091 175.510 -0.001 0.000 1.019 246 N CA 1.309 54.328 53.050 -0.052 0.000 0.856 246 N CB -0.481 37.985 38.487 -0.036 0.000 0.993 246 N HN 0.396 nan 8.380 nan 0.000 0.426 247 A N 1.148 123.985 122.820 0.029 0.000 1.902 247 A HA -0.063 4.257 4.320 0.001 0.000 0.217 247 A C 2.328 180.018 177.584 0.176 0.000 1.181 247 A CA 0.913 53.016 52.037 0.110 0.000 0.623 247 A CB -0.639 18.434 19.000 0.123 0.000 0.818 247 A HN 0.205 nan 8.150 nan 0.000 0.443 248 I N -0.350 120.276 120.570 0.093 0.000 2.179 248 I HA -0.255 3.916 4.170 0.001 0.000 0.242 248 I C 2.348 178.507 176.117 0.071 0.000 1.088 248 I CA 1.148 62.496 61.300 0.081 0.000 1.357 248 I CB -0.327 37.718 38.000 0.076 0.000 1.051 248 I HN 0.281 nan 8.210 nan 0.000 0.409 249 L N 0.101 121.341 121.223 0.028 0.000 2.083 249 L HA -0.137 4.204 4.340 0.001 0.000 0.209 249 L C 1.344 178.250 176.870 0.060 0.000 1.083 249 L CA 0.877 55.731 54.840 0.024 0.000 0.752 249 L CB -0.576 41.464 42.059 -0.031 0.000 0.899 249 L HN 0.267 nan 8.230 nan 0.000 0.433 253 E N 2.288 122.511 120.200 0.039 0.000 2.106 253 E HA 0.047 4.397 4.350 0.001 0.000 0.192 253 E C 1.833 178.450 176.600 0.028 0.000 0.984 253 E CA 1.092 57.513 56.400 0.034 0.000 0.806 253 E CB -0.087 29.637 29.700 0.040 0.000 0.750 253 E HN 0.238 nan 8.360 nan 0.000 0.458 254 L N 0.663 121.905 121.223 0.032 0.000 2.141 254 L HA -0.062 4.279 4.340 0.001 0.000 0.209 254 L C 2.270 179.139 176.870 -0.001 0.000 1.094 254 L CA 1.069 55.921 54.840 0.019 0.000 0.763 254 L CB -0.469 41.600 42.059 0.017 0.000 0.908 254 L HN 0.351 nan 8.230 nan 0.000 0.437 255 I N -3.595 116.970 120.570 -0.008 0.000 3.883 255 I HA 0.078 4.249 4.170 0.001 0.000 0.326 255 I C 0.509 176.624 176.117 -0.004 0.000 1.283 255 I CA -0.267 61.025 61.300 -0.013 0.000 1.161 255 I CB -0.172 37.814 38.000 -0.023 0.000 1.012 255 I HN -0.037 nan 8.210 nan 0.000 0.421 256 K N 3.852 124.254 120.400 0.003 0.000 2.489 256 K HA 0.165 4.486 4.320 0.001 0.000 0.278 256 K C -0.066 176.536 176.600 0.002 0.000 1.000 256 K CA 0.415 56.705 56.287 0.005 0.000 1.012 256 K CB 0.558 33.063 32.500 0.009 0.000 0.903 256 K HN 0.547 nan 8.250 nan 0.000 0.485 257 R N 0.000 120.501 120.500 0.002 0.000 2.786 257 R HA 0.000 4.340 4.340 0.001 0.000 0.208 257 R CA 0.000 56.100 56.100 0.000 0.000 0.921 257 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535