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 1gs5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNPLIIKLG GVLLDSEEAL ERLFSALVNY RESHQRPLVI VHGGGCVVDE DATA SEQUENCE LMKGLNLPVK KKNGLRVTPA DQIDIITGAL AGTANKTLLA WAKKHQIAAV DATA SEQUENCE GLFLGDGDSV KVTQLDEELG HVGLAQPGSP KLINSLLENG YLPVVSSIGV DATA SEQUENCE TDEGQLMNVN ADQAATALAA TLGADLILLS DVSGILDGKG QRIAEMTAAK DATA SEQUENCE AEQLIEQGII TDGMIVKVNA ALDAARTLGR PVDIASWRHA EQLPALFNGM DATA SEQUENCE PMGTRILA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 M N 2.091 121.708 119.600 0.029 0.000 2.207 2 M HA 0.206 4.685 4.480 -0.003 0.000 0.311 2 M C 0.189 176.509 176.300 0.033 0.000 1.127 2 M CA 0.390 55.710 55.300 0.033 0.000 1.181 2 M CB 0.084 32.711 32.600 0.045 0.000 1.409 2 M HN 0.607 nan 8.290 nan 0.000 0.461 3 N N 1.142 119.861 118.700 0.031 0.000 2.454 3 N HA 0.134 4.872 4.740 -0.003 0.000 0.254 3 N C -2.477 173.052 175.510 0.031 0.000 1.228 3 N CA -0.955 52.110 53.050 0.025 0.000 0.900 3 N CB 0.213 38.714 38.487 0.022 0.000 1.089 3 N HN 0.291 nan 8.380 nan 0.000 0.449 4 P HA 0.120 nan 4.420 nan 0.000 0.276 4 P C -1.026 176.274 177.300 -0.000 0.000 1.261 4 P CA -0.477 62.633 63.100 0.018 0.000 0.800 4 P CB 0.635 32.339 31.700 0.005 0.000 1.066 5 L N 1.385 122.593 121.223 -0.024 0.000 2.305 5 L HA 0.459 4.797 4.340 -0.003 0.000 0.284 5 L C -0.878 175.915 176.870 -0.129 0.000 1.013 5 L CA -0.340 54.450 54.840 -0.083 0.000 0.819 5 L CB 0.171 42.140 42.059 -0.150 0.000 1.227 5 L HN 0.193 nan 8.230 nan 0.000 0.417 6 I N 6.206 126.711 120.570 -0.109 0.000 2.342 6 I HA 0.302 4.471 4.170 -0.003 0.000 0.291 6 I C -0.265 175.756 176.117 -0.161 0.000 1.010 6 I CA -0.173 61.057 61.300 -0.116 0.000 1.308 6 I CB 1.003 38.959 38.000 -0.073 0.000 1.400 6 I HN 0.503 nan 8.210 nan 0.000 0.488 7 I N 7.128 127.574 120.570 -0.206 0.000 2.330 7 I HA 0.252 4.420 4.170 -0.003 0.000 0.289 7 I C 0.152 176.191 176.117 -0.130 0.000 1.001 7 I CA -0.675 60.489 61.300 -0.228 0.000 1.193 7 I CB 1.002 38.754 38.000 -0.414 0.000 1.345 7 I HN 0.461 nan 8.210 nan 0.000 0.461 8 K N 8.374 128.730 120.400 -0.073 0.000 2.227 8 K HA 0.507 4.825 4.320 -0.003 0.000 0.280 8 K C -1.289 175.307 176.600 -0.007 0.000 1.041 8 K CA -0.400 55.867 56.287 -0.032 0.000 0.905 8 K CB 0.983 33.471 32.500 -0.021 0.000 1.068 8 K HN 0.611 nan 8.250 nan 0.000 0.470 9 L N 3.441 124.667 121.223 0.005 0.000 2.313 9 L HA 0.615 4.953 4.340 -0.003 0.000 0.283 9 L C 0.586 177.464 176.870 0.012 0.000 1.013 9 L CA -0.690 54.146 54.840 -0.007 0.000 0.816 9 L CB 1.915 43.939 42.059 -0.057 0.000 1.236 9 L HN 0.874 nan 8.230 nan 0.000 0.419 10 G N 0.714 109.519 108.800 0.008 0.000 2.731 10 G HA2 0.705 4.663 3.960 -0.003 0.000 0.309 10 G HA3 0.705 4.663 3.960 -0.003 0.000 0.309 10 G C -0.409 174.514 174.900 0.038 0.000 1.273 10 G CA -0.071 45.042 45.100 0.020 0.000 0.798 10 G HN 0.960 nan 8.290 nan 0.000 0.509 11 G N -2.082 106.765 108.800 0.078 0.000 2.632 11 G HA2 0.039 3.997 3.960 -0.003 0.000 0.224 11 G HA3 0.039 3.997 3.960 -0.003 0.000 0.224 11 G C 0.632 175.576 174.900 0.073 0.000 1.341 11 G CA 0.339 45.532 45.100 0.155 0.000 0.880 11 G HN 1.568 nan 8.290 nan 0.000 0.566 12 V N 1.290 121.302 119.914 0.164 0.000 3.611 12 V HA 0.069 4.187 4.120 -0.003 0.000 0.281 12 V C 2.596 178.595 176.094 -0.159 0.000 1.247 12 V CA 1.593 63.934 62.300 0.068 0.000 1.198 12 V CB -0.274 31.649 31.823 0.168 0.000 0.977 12 V HN 0.772 nan 8.190 nan 0.000 0.445 13 L N 0.355 121.246 121.223 -0.554 0.000 2.042 13 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 13 L C 2.097 178.597 176.870 -0.617 0.000 1.076 13 L CA 2.113 56.242 54.840 -1.186 0.000 0.749 13 L CB -0.371 40.815 42.059 -1.455 0.000 0.893 13 L HN 0.307 nan 8.230 nan 0.000 0.432 14 L N -0.530 120.468 121.223 -0.376 0.000 2.353 14 L HA -0.148 4.191 4.340 -0.003 0.000 0.220 14 L C 1.413 178.189 176.870 -0.157 0.000 1.133 14 L CA 0.771 55.465 54.840 -0.243 0.000 0.798 14 L CB -0.820 41.147 42.059 -0.154 0.000 0.922 14 L HN 0.312 nan 8.230 nan 0.000 0.445 15 D N -0.694 119.624 120.400 -0.135 0.000 2.340 15 D HA 0.001 4.639 4.640 -0.003 0.000 0.220 15 D C 0.704 176.973 176.300 -0.052 0.000 1.039 15 D CA 0.437 54.403 54.000 -0.057 0.000 0.866 15 D CB 0.518 41.307 40.800 -0.018 0.000 0.913 15 D HN 0.035 nan 8.370 nan 0.000 0.523 16 S N 0.535 116.158 115.700 -0.128 0.000 2.622 16 S HA 0.093 4.561 4.470 -0.003 0.000 0.283 16 S C 0.955 175.485 174.600 -0.118 0.000 1.197 16 S CA -0.694 57.456 58.200 -0.083 0.000 1.146 16 S CB 1.408 64.574 63.200 -0.056 0.000 1.007 16 S HN 0.030 nan 8.310 nan 0.000 0.478 17 E N 3.148 123.343 120.200 -0.008 0.000 2.070 17 E HA -0.247 4.101 4.350 -0.003 0.000 0.197 17 E C 1.522 178.131 176.600 0.014 0.000 1.004 17 E CA 1.763 58.206 56.400 0.070 0.000 0.805 17 E CB -0.110 29.722 29.700 0.219 0.000 0.744 17 E HN 0.890 nan 8.360 nan 0.000 0.451 18 E N -0.328 119.902 120.200 0.051 0.000 2.058 18 E HA -0.230 4.119 4.350 -0.003 0.000 0.194 18 E C 1.933 178.544 176.600 0.018 0.000 0.997 18 E CA 1.159 57.599 56.400 0.066 0.000 0.801 18 E CB -0.182 29.568 29.700 0.083 0.000 0.746 18 E HN 0.365 nan 8.360 nan 0.000 0.450 19 A N 0.641 123.453 122.820 -0.013 0.000 1.930 19 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 19 A C 2.156 179.635 177.584 -0.175 0.000 1.175 19 A CA 0.954 52.985 52.037 -0.009 0.000 0.627 19 A CB -0.528 18.478 19.000 0.010 0.000 0.815 19 A HN 0.287 nan 8.150 nan 0.000 0.443 20 L N -0.915 120.072 121.223 -0.394 0.000 2.056 20 L HA -0.188 4.150 4.340 -0.003 0.000 0.207 20 L C 2.669 179.270 176.870 -0.449 0.000 1.078 20 L CA 1.733 56.176 54.840 -0.661 0.000 0.749 20 L CB -0.391 40.745 42.059 -1.539 0.000 0.901 20 L HN 0.476 nan 8.230 nan 0.000 0.433 21 E N 0.296 120.322 120.200 -0.292 0.000 2.051 21 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 21 E C 2.306 178.991 176.600 0.142 0.000 0.991 21 E CA 1.350 57.861 56.400 0.185 0.000 0.799 21 E CB 0.026 29.935 29.700 0.349 0.000 0.748 21 E HN 0.118 nan 8.360 nan 0.000 0.449 22 R N 0.021 120.566 120.500 0.075 0.000 2.120 22 R HA -0.107 4.231 4.340 -0.003 0.000 0.234 22 R C 2.438 178.763 176.300 0.042 0.000 1.123 22 R CA 1.079 57.223 56.100 0.074 0.000 0.975 22 R CB -1.031 29.311 30.300 0.071 0.000 0.866 22 R HN 0.316 nan 8.270 nan 0.000 0.446 23 L N -0.079 121.144 121.223 0.001 0.000 2.027 23 L HA -0.041 4.297 4.340 -0.003 0.000 0.206 23 L C 2.011 178.806 176.870 -0.125 0.000 1.074 23 L CA 1.601 56.413 54.840 -0.046 0.000 0.745 23 L CB -0.589 41.395 42.059 -0.125 0.000 0.898 23 L HN -0.079 nan 8.230 nan 0.000 0.433 24 F N -0.515 119.327 119.950 -0.181 0.000 2.171 24 F HA -0.202 4.324 4.527 -0.002 0.000 0.300 24 F C 2.943 178.583 175.800 -0.268 0.000 1.090 24 F CA 1.675 59.487 58.000 -0.314 0.000 1.293 24 F CB -0.926 37.727 39.000 -0.578 0.000 1.013 24 F HN 0.238 nan 8.300 nan 0.000 0.486 25 S N 0.051 115.756 115.700 0.008 0.000 2.359 25 S HA -0.253 4.216 4.470 -0.003 0.000 0.224 25 S C 2.302 176.971 174.600 0.115 0.000 1.035 25 S CA 1.392 59.667 58.200 0.124 0.000 1.018 25 S CB -0.551 62.742 63.200 0.155 0.000 0.876 25 S HN 0.311 nan 8.310 nan 0.000 0.448 26 A N 0.891 123.767 122.820 0.093 0.000 2.015 26 A HA 0.167 4.485 4.320 -0.003 0.000 0.219 26 A C 2.221 179.959 177.584 0.258 0.000 1.163 26 A CA 1.101 53.224 52.037 0.142 0.000 0.646 26 A CB -0.569 18.467 19.000 0.061 0.000 0.806 26 A HN 0.588 nan 8.150 nan 0.000 0.448 27 L N -0.920 120.383 121.223 0.134 0.000 2.072 27 L HA -0.105 4.233 4.340 -0.003 0.000 0.205 27 L C 2.492 179.435 176.870 0.121 0.000 1.079 27 L CA 0.792 55.650 54.840 0.031 0.000 0.752 27 L CB -0.502 41.408 42.059 -0.249 0.000 0.906 27 L HN 0.224 nan 8.230 nan 0.000 0.436 28 V N 0.493 120.486 119.914 0.132 0.000 2.343 28 V HA -0.303 3.815 4.120 -0.003 0.000 0.247 28 V C 2.232 178.433 176.094 0.179 0.000 1.051 28 V CA 2.259 64.663 62.300 0.174 0.000 1.036 28 V CB -0.702 31.252 31.823 0.218 0.000 0.654 28 V HN 0.550 nan 8.190 nan 0.000 0.451 29 N N -0.678 118.134 118.700 0.186 0.000 2.188 29 N HA -0.241 4.497 4.740 -0.003 0.000 0.184 29 N C 1.846 177.492 175.510 0.226 0.000 1.018 29 N CA 1.725 54.882 53.050 0.179 0.000 0.858 29 N CB -0.361 38.224 38.487 0.164 0.000 0.989 29 N HN 0.589 nan 8.380 nan 0.000 0.426 30 Y N 0.870 121.255 120.300 0.142 0.000 2.145 30 Y HA -0.051 4.498 4.550 -0.003 0.000 0.286 30 Y C 2.287 178.267 175.900 0.133 0.000 1.145 30 Y CA 1.547 59.719 58.100 0.120 0.000 1.148 30 Y CB -0.166 38.283 38.460 -0.019 0.000 0.981 30 Y HN -0.001 nan 8.280 nan 0.000 0.507 31 R N 0.078 120.756 120.500 0.298 0.000 2.105 31 R HA -0.145 4.193 4.340 -0.003 0.000 0.239 31 R C 1.704 178.063 176.300 0.097 0.000 1.135 31 R CA 1.536 57.750 56.100 0.190 0.000 0.967 31 R CB -0.151 30.248 30.300 0.166 0.000 0.861 31 R HN 0.358 nan 8.270 nan 0.000 0.442 32 E N -0.228 120.031 120.200 0.098 0.000 2.502 32 E HA -0.029 4.319 4.350 -0.003 0.000 0.194 32 E C 0.911 177.528 176.600 0.028 0.000 1.062 32 E CA 0.669 57.106 56.400 0.061 0.000 0.867 32 E CB 0.617 30.360 29.700 0.073 0.000 0.888 32 E HN 0.313 nan 8.360 nan 0.000 0.510 33 S N -0.957 114.758 115.700 0.026 0.000 2.819 33 S HA 0.201 4.670 4.470 -0.003 0.000 0.249 33 S C -0.078 174.375 174.600 -0.246 0.000 1.030 33 S CA -0.546 57.616 58.200 -0.062 0.000 1.052 33 S CB 0.064 63.249 63.200 -0.024 0.000 1.017 33 S HN 0.065 nan 8.310 nan 0.000 0.576 34 H N 0.611 119.519 119.070 -0.270 0.000 2.954 34 H HA 0.485 5.039 4.556 -0.003 0.000 0.361 34 H C 0.082 175.307 175.328 -0.171 0.000 1.122 34 H CA -0.648 55.202 56.048 -0.331 0.000 1.217 34 H CB 1.472 30.747 29.762 -0.811 0.000 1.776 34 H HN -0.131 nan 8.280 nan 0.000 0.533 35 Q N 1.093 120.894 119.800 0.002 0.000 2.311 35 Q HA 0.012 4.350 4.340 -0.003 0.000 0.203 35 Q C 0.603 176.641 176.000 0.062 0.000 0.954 35 Q CA 0.365 56.181 55.803 0.021 0.000 0.885 35 Q CB 0.275 29.015 28.738 0.002 0.000 0.963 35 Q HN 0.459 nan 8.270 nan 0.000 0.471 36 R N 2.789 123.349 120.500 0.101 0.000 2.484 36 R HA 0.043 4.381 4.340 -0.003 0.000 0.293 36 R C -2.232 174.164 176.300 0.159 0.000 1.023 36 R CA -1.021 55.161 56.100 0.136 0.000 1.037 36 R CB 0.389 30.811 30.300 0.204 0.000 0.951 36 R HN -0.078 nan 8.270 nan 0.000 0.418 37 P HA 0.111 nan 4.420 nan 0.000 0.285 37 P C -0.758 176.578 177.300 0.060 0.000 1.259 37 P CA -0.120 63.031 63.100 0.085 0.000 0.794 37 P CB 0.930 32.665 31.700 0.057 0.000 0.940 38 L N 3.179 124.428 121.223 0.043 0.000 2.312 38 L HA 0.469 4.807 4.340 -0.003 0.000 0.281 38 L C 0.174 177.021 176.870 -0.040 0.000 1.070 38 L CA -0.891 53.918 54.840 -0.051 0.000 0.805 38 L CB 1.419 43.405 42.059 -0.122 0.000 1.174 38 L HN 0.123 nan 8.230 nan 0.000 0.434 39 V N 4.163 124.031 119.914 -0.076 0.000 2.656 39 V HA 0.455 4.573 4.120 -0.003 0.000 0.307 39 V C -0.187 175.861 176.094 -0.078 0.000 1.051 39 V CA -0.594 61.678 62.300 -0.047 0.000 0.893 39 V CB 2.492 34.298 31.823 -0.029 0.000 0.999 39 V HN 0.414 nan 8.190 nan 0.000 0.426 40 I N 4.637 125.182 120.570 -0.042 0.000 2.377 40 I HA 0.520 4.688 4.170 -0.003 0.000 0.293 40 I C -0.111 176.013 176.117 0.012 0.000 0.987 40 I CA -0.512 60.764 61.300 -0.041 0.000 1.185 40 I CB 1.736 39.725 38.000 -0.017 0.000 1.341 40 I HN 0.251 nan 8.210 nan 0.000 0.455 41 V N 6.565 126.475 119.914 -0.008 0.000 2.581 41 V HA 0.490 4.608 4.120 -0.003 0.000 0.303 41 V C -0.598 175.507 176.094 0.018 0.000 1.041 41 V CA -0.606 61.680 62.300 -0.024 0.000 0.907 41 V CB 1.996 33.784 31.823 -0.059 0.000 0.994 41 V HN 0.968 nan 8.190 nan 0.000 0.442 42 H N 1.132 120.194 119.070 -0.014 0.000 2.895 42 H HA 0.868 5.422 4.556 -0.002 0.000 0.373 42 H C 0.026 175.352 175.328 -0.005 0.000 1.174 42 H CA -0.129 55.910 56.048 -0.017 0.000 1.144 42 H CB 1.821 31.575 29.762 -0.014 0.000 1.793 42 H HN 0.691 nan 8.280 nan 0.000 0.551 43 G N -0.453 108.415 108.800 0.114 0.000 3.227 43 G HA2 0.487 4.445 3.960 -0.003 0.000 0.171 43 G HA3 0.487 4.445 3.960 -0.003 0.000 0.171 43 G C 0.389 175.403 174.900 0.190 0.000 1.463 43 G CA -0.901 44.246 45.100 0.080 0.000 1.016 43 G HN 1.616 nan 8.290 nan 0.000 0.594 44 G N -1.907 106.951 108.800 0.096 0.000 2.665 44 G HA2 0.250 4.208 3.960 -0.003 0.000 0.220 44 G HA3 0.250 4.208 3.960 -0.003 0.000 0.220 44 G C 1.138 176.067 174.900 0.048 0.000 1.002 44 G CA 0.642 45.786 45.100 0.075 0.000 0.893 44 G HN 1.356 nan 8.290 nan 0.000 0.586 45 G N 0.844 109.670 108.800 0.043 0.000 2.545 45 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.222 45 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.222 45 G C 2.264 177.181 174.900 0.029 0.000 1.126 45 G CA 2.692 47.812 45.100 0.034 0.000 0.754 45 G HN 1.554 nan 8.290 nan 0.000 0.583 46 C N -0.406 118.910 119.300 0.027 0.000 2.440 46 C HA 0.090 4.549 4.460 -0.003 0.000 0.278 46 C C 2.805 177.805 174.990 0.017 0.000 1.295 46 C CA 0.652 59.683 59.018 0.022 0.000 1.738 46 C CB -1.235 26.517 27.740 0.020 0.000 1.987 46 C HN 0.209 nan 8.230 nan 0.000 0.492 47 V N 1.781 121.704 119.914 0.015 0.000 2.295 47 V HA -0.188 3.931 4.120 -0.003 0.000 0.246 47 V C 2.855 178.960 176.094 0.018 0.000 1.049 47 V CA 2.304 64.613 62.300 0.014 0.000 1.024 47 V CB -0.919 30.913 31.823 0.015 0.000 0.648 47 V HN 0.542 nan 8.190 nan 0.000 0.447 48 V N 0.433 120.360 119.914 0.023 0.000 2.287 48 V HA -0.273 3.846 4.120 -0.003 0.000 0.248 48 V C 2.307 178.411 176.094 0.016 0.000 1.053 48 V CA 2.293 64.606 62.300 0.020 0.000 1.027 48 V CB -0.802 31.036 31.823 0.024 0.000 0.646 48 V HN 0.540 nan 8.190 nan 0.000 0.447 49 D N -0.189 120.222 120.400 0.018 0.000 2.178 49 D HA -0.159 4.480 4.640 -0.003 0.000 0.201 49 D C 2.195 178.504 176.300 0.014 0.000 0.980 49 D CA 1.187 55.196 54.000 0.016 0.000 0.842 49 D CB -0.171 40.640 40.800 0.018 0.000 0.948 49 D HN 0.590 nan 8.370 nan 0.000 0.472 50 E N -0.175 120.033 120.200 0.014 0.000 2.107 50 E HA -0.108 4.240 4.350 -0.003 0.000 0.191 50 E C 1.963 178.569 176.600 0.009 0.000 0.982 50 E CA 0.230 56.638 56.400 0.012 0.000 0.809 50 E CB 0.041 29.748 29.700 0.012 0.000 0.756 50 E HN 0.114 nan 8.360 nan 0.000 0.459 51 L N 0.422 121.651 121.223 0.009 0.000 2.179 51 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 51 L C 1.962 178.835 176.870 0.005 0.000 1.096 51 L CA 1.326 56.170 54.840 0.006 0.000 0.779 51 L CB -0.075 41.988 42.059 0.006 0.000 0.922 51 L HN 0.083 nan 8.230 nan 0.000 0.443 52 M N -0.398 119.206 119.600 0.007 0.000 2.175 52 M HA -0.186 4.292 4.480 -0.003 0.000 0.264 52 M C 2.226 178.529 176.300 0.006 0.000 1.063 52 M CA 1.441 56.745 55.300 0.006 0.000 1.119 52 M CB -1.122 31.482 32.600 0.007 0.000 1.377 52 M HN 0.309 nan 8.290 nan 0.000 0.415 53 K N 0.199 120.604 120.400 0.008 0.000 2.032 53 K HA -0.133 4.186 4.320 -0.003 0.000 0.209 53 K C 1.922 178.526 176.600 0.006 0.000 1.048 53 K CA 1.735 58.027 56.287 0.008 0.000 0.927 53 K CB -0.425 32.081 32.500 0.009 0.000 0.712 53 K HN 0.394 nan 8.250 nan 0.000 0.441 54 G N 0.606 109.409 108.800 0.006 0.000 2.509 54 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.218 54 G HA3 -0.124 3.835 3.960 -0.003 0.000 0.218 54 G C 1.243 176.144 174.900 0.003 0.000 1.124 54 G CA 0.371 45.474 45.100 0.004 0.000 0.776 54 G HN 0.252 nan 8.290 nan 0.000 0.547 55 L N -0.564 120.661 121.223 0.002 0.000 2.616 55 L HA 0.224 4.562 4.340 -0.003 0.000 0.229 55 L C 0.545 177.416 176.870 0.001 0.000 1.110 55 L CA -0.177 54.664 54.840 0.001 0.000 0.884 55 L CB -0.001 42.058 42.059 -0.001 0.000 1.115 55 L HN 0.097 nan 8.230 nan 0.000 0.481 56 N N 0.792 119.494 118.700 0.003 0.000 2.815 56 N HA -0.139 4.599 4.740 -0.003 0.000 0.248 56 N C -0.612 174.900 175.510 0.003 0.000 1.110 56 N CA 0.651 53.703 53.050 0.003 0.000 0.699 56 N CB -1.572 36.916 38.487 0.002 0.000 1.040 56 N HN 0.258 nan 8.380 nan 0.000 0.555 57 L N 1.075 122.300 121.223 0.003 0.000 2.317 57 L HA 0.569 4.908 4.340 -0.003 0.000 0.281 57 L C -1.587 175.286 176.870 0.005 0.000 1.024 57 L CA -1.554 53.288 54.840 0.003 0.000 0.810 57 L CB 1.470 43.530 42.059 0.002 0.000 1.240 57 L HN -0.131 nan 8.230 nan 0.000 0.427 58 P HA 0.137 nan 4.420 nan 0.000 0.274 58 P C -0.956 176.349 177.300 0.009 0.000 1.231 58 P CA -0.316 62.789 63.100 0.007 0.000 0.790 58 P CB 1.629 33.334 31.700 0.007 0.000 0.951 59 V N 3.334 123.254 119.914 0.010 0.000 2.326 59 V HA 0.252 4.371 4.120 -0.003 0.000 0.281 59 V C 0.211 176.313 176.094 0.012 0.000 1.015 59 V CA -0.438 61.869 62.300 0.012 0.000 0.823 59 V CB 0.993 32.824 31.823 0.013 0.000 1.009 59 V HN 0.447 nan 8.190 nan 0.000 0.436 60 K N 4.810 125.217 120.400 0.012 0.000 2.339 60 K HA 0.518 4.837 4.320 -0.003 0.000 0.264 60 K C -0.626 175.983 176.600 0.013 0.000 0.986 60 K CA -0.438 55.856 56.287 0.012 0.000 0.866 60 K CB 1.265 33.772 32.500 0.012 0.000 1.103 60 K HN 0.526 nan 8.250 nan 0.000 0.441 61 K N 3.148 123.556 120.400 0.013 0.000 2.274 61 K HA 0.285 4.603 4.320 -0.003 0.000 0.262 61 K C -0.554 176.053 176.600 0.011 0.000 0.961 61 K CA -0.579 55.716 56.287 0.013 0.000 0.833 61 K CB 1.786 34.294 32.500 0.013 0.000 1.102 61 K HN 0.278 nan 8.250 nan 0.000 0.436 62 K N 3.068 123.474 120.400 0.010 0.000 2.404 62 K HA 0.158 4.477 4.320 -0.003 0.000 0.257 62 K C -0.866 175.738 176.600 0.007 0.000 1.026 62 K CA -0.130 56.162 56.287 0.008 0.000 0.951 62 K CB 0.021 32.526 32.500 0.009 0.000 1.203 62 K HN 0.696 nan 8.250 nan 0.000 0.446 63 N N 3.225 121.929 118.700 0.006 0.000 2.783 63 N HA -0.206 4.532 4.740 -0.003 0.000 0.247 63 N C 0.362 175.875 175.510 0.005 0.000 1.089 63 N CA 0.132 53.184 53.050 0.005 0.000 0.690 63 N CB -0.986 37.503 38.487 0.003 0.000 0.991 63 N HN 1.000 nan 8.380 nan 0.000 0.552 64 G N -0.947 107.858 108.800 0.007 0.000 2.179 64 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.260 64 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.260 64 G C 0.026 174.932 174.900 0.009 0.000 0.977 64 G CA 0.678 45.783 45.100 0.008 0.000 0.641 64 G HN 0.371 nan 8.290 nan 0.000 0.533 65 L N 0.191 121.419 121.223 0.009 0.000 2.317 65 L HA 0.550 4.888 4.340 -0.003 0.000 0.281 65 L C 0.963 177.842 176.870 0.014 0.000 1.024 65 L CA -1.089 53.757 54.840 0.011 0.000 0.810 65 L CB 1.691 43.756 42.059 0.009 0.000 1.240 65 L HN 0.164 nan 8.230 nan 0.000 0.427 66 R N 2.203 122.713 120.500 0.017 0.000 2.296 66 R HA 0.263 4.601 4.340 -0.003 0.000 0.323 66 R C -0.787 175.527 176.300 0.023 0.000 1.067 66 R CA -0.530 55.582 56.100 0.020 0.000 0.946 66 R CB 0.712 31.024 30.300 0.021 0.000 0.991 66 R HN 0.437 nan 8.270 nan 0.000 0.448 67 V N 4.742 124.669 119.914 0.022 0.000 2.617 67 V HA -0.020 4.098 4.120 -0.003 0.000 0.304 67 V C 0.325 176.438 176.094 0.032 0.000 1.040 67 V CA 0.824 63.140 62.300 0.027 0.000 1.149 67 V CB 1.207 33.044 31.823 0.022 0.000 0.914 67 V HN 0.807 nan 8.190 nan 0.000 0.487 68 T N 7.394 121.977 114.554 0.047 0.000 3.150 68 T HA 0.335 4.683 4.350 -0.003 0.000 0.383 68 T C -2.504 172.236 174.700 0.065 0.000 1.313 68 T CA -0.947 61.184 62.100 0.051 0.000 1.235 68 T CB 1.285 70.195 68.868 0.071 0.000 1.088 68 T HN 0.434 nan 8.240 nan 0.000 0.556 69 P HA 0.244 nan 4.420 nan 0.000 0.271 69 P C 0.780 178.052 177.300 -0.046 0.000 1.233 69 P CA -0.308 62.809 63.100 0.027 0.000 0.789 69 P CB 0.583 32.290 31.700 0.011 0.000 0.951 70 A N 1.824 124.609 122.820 -0.060 0.000 2.019 70 A HA -0.175 4.144 4.320 -0.003 0.000 0.219 70 A C 1.486 178.970 177.584 -0.167 0.000 1.164 70 A CA 1.936 53.836 52.037 -0.227 0.000 0.644 70 A CB -1.239 17.731 19.000 -0.051 0.000 0.805 70 A HN 0.662 nan 8.150 nan 0.000 0.449 71 D N -1.273 119.078 120.400 -0.081 0.000 2.336 71 D HA -0.022 4.616 4.640 -0.003 0.000 0.229 71 D C 1.262 177.528 176.300 -0.057 0.000 1.061 71 D CA 0.588 54.552 54.000 -0.059 0.000 0.875 71 D CB -0.139 40.642 40.800 -0.030 0.000 0.904 71 D HN 0.575 nan 8.370 nan 0.000 0.525 72 Q N -0.958 118.800 119.800 -0.070 0.000 2.179 72 Q HA 0.226 4.564 4.340 -0.003 0.000 0.244 72 Q C 1.518 177.482 176.000 -0.060 0.000 0.808 72 Q CA -0.311 55.464 55.803 -0.047 0.000 0.955 72 Q CB 0.562 29.285 28.738 -0.025 0.000 1.141 72 Q HN 0.120 nan 8.270 nan 0.000 0.485 73 I N 1.650 122.151 120.570 -0.115 0.000 2.286 73 I HA -0.242 3.927 4.170 -0.003 0.000 0.248 73 I C 1.278 177.358 176.117 -0.060 0.000 1.115 73 I CA 1.712 62.950 61.300 -0.104 0.000 1.392 73 I CB 0.061 37.928 38.000 -0.221 0.000 1.065 73 I HN 0.084 nan 8.210 nan 0.000 0.418 74 D N 0.136 120.496 120.400 -0.067 0.000 2.117 74 D HA -0.166 4.473 4.640 -0.003 0.000 0.198 74 D C 2.132 178.416 176.300 -0.026 0.000 0.982 74 D CA 1.439 55.414 54.000 -0.041 0.000 0.828 74 D CB -0.267 40.507 40.800 -0.044 0.000 0.967 74 D HN 0.421 nan 8.370 nan 0.000 0.464 75 I N 0.828 121.383 120.570 -0.025 0.000 2.252 75 I HA -0.156 4.013 4.170 -0.003 0.000 0.245 75 I C 2.115 178.230 176.117 -0.003 0.000 1.102 75 I CA 0.935 62.227 61.300 -0.013 0.000 1.385 75 I CB -0.104 37.889 38.000 -0.013 0.000 1.064 75 I HN -0.095 nan 8.210 nan 0.000 0.414 76 I N -0.182 120.387 120.570 -0.001 0.000 2.226 76 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 76 I C 2.274 178.404 176.117 0.023 0.000 1.100 76 I CA 1.644 62.952 61.300 0.013 0.000 1.374 76 I CB -0.710 37.299 38.000 0.015 0.000 1.057 76 I HN 0.209 nan 8.210 nan 0.000 0.413 77 T N 0.431 114.996 114.554 0.017 0.000 2.746 77 T HA -0.133 4.216 4.350 -0.003 0.000 0.267 77 T C 1.910 176.619 174.700 0.016 0.000 1.039 77 T CA 1.536 63.651 62.100 0.025 0.000 1.142 77 T CB -0.666 68.210 68.868 0.014 0.000 0.866 77 T HN 0.590 nan 8.240 nan 0.000 0.444 78 G N 0.975 109.776 108.800 0.003 0.000 2.418 78 G HA2 -0.070 3.889 3.960 -0.003 0.000 0.217 78 G HA3 -0.070 3.889 3.960 -0.003 0.000 0.217 78 G C 1.801 176.709 174.900 0.013 0.000 1.158 78 G CA 0.936 46.035 45.100 -0.001 0.000 0.771 78 G HN 0.582 nan 8.290 nan 0.000 0.545 79 A N 0.018 122.850 122.820 0.020 0.000 1.898 79 A HA 0.239 4.557 4.320 -0.003 0.000 0.216 79 A C 2.410 180.026 177.584 0.053 0.000 1.181 79 A CA 1.112 53.166 52.037 0.028 0.000 0.620 79 A CB -0.237 18.779 19.000 0.026 0.000 0.819 79 A HN 0.354 nan 8.150 nan 0.000 0.442 80 L N -1.535 119.731 121.223 0.071 0.000 2.185 80 L HA 0.061 4.400 4.340 -0.003 0.000 0.198 80 L C 2.968 179.943 176.870 0.175 0.000 1.079 80 L CA 0.886 55.801 54.840 0.125 0.000 0.780 80 L CB -0.513 41.603 42.059 0.094 0.000 0.955 80 L HN 0.360 nan 8.230 nan 0.000 0.462 81 A N -0.153 122.734 122.820 0.112 0.000 2.066 81 A HA 0.032 4.350 4.320 -0.003 0.000 0.218 81 A C 2.067 179.693 177.584 0.070 0.000 1.157 81 A CA 1.513 53.613 52.037 0.106 0.000 0.670 81 A CB -0.699 18.324 19.000 0.039 0.000 0.804 81 A HN 0.463 nan 8.150 nan 0.000 0.453 82 G N -1.507 107.319 108.800 0.043 0.000 2.726 82 G HA2 0.119 4.077 3.960 -0.003 0.000 0.221 82 G HA3 0.119 4.077 3.960 -0.003 0.000 0.221 82 G C 1.465 176.377 174.900 0.020 0.000 1.327 82 G CA 1.117 46.226 45.100 0.016 0.000 0.884 82 G HN 0.305 nan 8.290 nan 0.000 0.581 83 T N 2.021 116.585 114.554 0.017 0.000 2.674 83 T HA 0.018 4.366 4.350 -0.003 0.000 0.265 83 T C 2.757 177.453 174.700 -0.008 0.000 1.039 83 T CA 1.783 63.886 62.100 0.005 0.000 1.150 83 T CB -0.440 68.433 68.868 0.007 0.000 0.864 83 T HN 0.334 nan 8.240 nan 0.000 0.427 84 A N 1.865 124.685 122.820 0.000 0.000 1.898 84 A HA -0.113 4.206 4.320 -0.003 0.000 0.216 84 A C 2.267 179.695 177.584 -0.261 0.000 1.181 84 A CA 1.508 53.491 52.037 -0.091 0.000 0.620 84 A CB -0.777 18.218 19.000 -0.009 0.000 0.819 84 A HN 0.535 nan 8.150 nan 0.000 0.442 85 N N -0.655 117.970 118.700 -0.125 0.000 2.142 85 N HA -0.162 4.577 4.740 -0.003 0.000 0.186 85 N C 1.451 176.931 175.510 -0.049 0.000 1.023 85 N CA 1.453 54.445 53.050 -0.096 0.000 0.852 85 N CB -0.039 38.573 38.487 0.207 0.000 0.998 85 N HN 0.226 nan 8.380 nan 0.000 0.424 86 K N 0.046 120.436 120.400 -0.017 0.000 2.296 86 K HA 0.096 4.414 4.320 -0.003 0.000 0.200 86 K C 1.872 178.468 176.600 -0.006 0.000 1.048 86 K CA 0.663 56.946 56.287 -0.007 0.000 0.966 86 K CB -0.312 32.184 32.500 -0.007 0.000 0.754 86 K HN 0.104 nan 8.250 nan 0.000 0.466 87 T N 0.936 115.487 114.554 -0.005 0.000 2.777 87 T HA -0.017 4.332 4.350 -0.003 0.000 0.266 87 T C 1.613 176.392 174.700 0.131 0.000 1.040 87 T CA 0.924 63.062 62.100 0.063 0.000 1.141 87 T CB -0.112 68.788 68.868 0.054 0.000 0.868 87 T HN 0.070 nan 8.240 nan 0.000 0.444 88 L N 0.488 121.732 121.223 0.035 0.000 2.093 88 L HA 0.009 4.347 4.340 -0.003 0.000 0.208 88 L C 2.372 179.307 176.870 0.108 0.000 1.085 88 L CA 1.001 55.897 54.840 0.094 0.000 0.755 88 L CB -0.542 41.535 42.059 0.029 0.000 0.904 88 L HN 0.252 nan 8.230 nan 0.000 0.435 89 L N -0.547 120.713 121.223 0.061 0.000 2.141 89 L HA -0.155 4.184 4.340 -0.003 0.000 0.209 89 L C 2.802 179.674 176.870 0.003 0.000 1.094 89 L CA 0.910 55.784 54.840 0.057 0.000 0.763 89 L CB -0.686 41.396 42.059 0.039 0.000 0.908 89 L HN 0.237 nan 8.230 nan 0.000 0.437 90 A N -0.660 122.138 122.820 -0.037 0.000 1.897 90 A HA -0.184 4.134 4.320 -0.003 0.000 0.215 90 A C 1.881 179.308 177.584 -0.262 0.000 1.181 90 A CA 0.934 52.886 52.037 -0.142 0.000 0.620 90 A CB -0.793 18.099 19.000 -0.181 0.000 0.821 90 A HN 0.464 nan 8.150 nan 0.000 0.443 91 W N -0.043 121.045 121.300 -0.354 0.000 2.363 91 W HA -0.058 4.601 4.660 -0.002 0.000 0.296 91 W C 2.720 178.870 176.519 -0.615 0.000 1.212 91 W CA 1.559 58.521 57.345 -0.638 0.000 1.260 91 W CB -0.132 28.559 29.460 -1.280 0.000 1.131 91 W HN 0.391 nan 8.180 nan 0.000 0.530 92 A N 0.123 122.823 122.820 -0.200 0.000 1.902 92 A HA -0.222 4.097 4.320 -0.003 0.000 0.217 92 A C 1.896 179.549 177.584 0.115 0.000 1.181 92 A CA 2.084 54.213 52.037 0.153 0.000 0.623 92 A CB -0.714 18.446 19.000 0.267 0.000 0.818 92 A HN 0.152 nan 8.150 nan 0.000 0.443 93 K N 0.428 120.842 120.400 0.023 0.000 2.057 93 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 93 K C 1.997 178.577 176.600 -0.032 0.000 1.049 93 K CA 2.027 58.316 56.287 0.005 0.000 0.931 93 K CB -0.329 32.151 32.500 -0.035 0.000 0.714 93 K HN 0.433 nan 8.250 nan 0.000 0.440 94 K N -0.678 119.657 120.400 -0.107 0.000 2.113 94 K HA -0.192 4.127 4.320 -0.003 0.000 0.208 94 K C 0.860 177.341 176.600 -0.198 0.000 1.047 94 K CA 1.776 57.947 56.287 -0.194 0.000 0.928 94 K CB -0.186 32.119 32.500 -0.325 0.000 0.716 94 K HN 0.339 nan 8.250 nan 0.000 0.446 95 H N -0.038 119.039 119.070 0.011 0.000 2.538 95 H HA 0.130 4.684 4.556 -0.002 0.000 0.286 95 H C -0.267 175.118 175.328 0.095 0.000 1.035 95 H CA 0.250 56.357 56.048 0.099 0.000 1.169 95 H CB 0.513 30.412 29.762 0.229 0.000 1.417 95 H HN 0.209 nan 8.280 nan 0.000 0.567 96 Q N -0.835 119.029 119.800 0.107 0.000 2.481 96 Q HA -0.171 4.167 4.340 -0.003 0.000 0.258 96 Q C -0.698 175.371 176.000 0.114 0.000 0.961 96 Q CA 0.602 56.456 55.803 0.085 0.000 1.121 96 Q CB -1.892 26.883 28.738 0.061 0.000 1.503 96 Q HN 0.561 nan 8.270 nan 0.000 0.544 97 I N 0.558 121.224 120.570 0.161 0.000 2.342 97 I HA 0.408 4.576 4.170 -0.003 0.000 0.291 97 I C 0.619 176.822 176.117 0.142 0.000 1.010 97 I CA -0.470 60.928 61.300 0.163 0.000 1.308 97 I CB 1.267 39.406 38.000 0.232 0.000 1.400 97 I HN 0.205 nan 8.210 nan 0.000 0.488 98 A N 6.342 129.236 122.820 0.124 0.000 2.376 98 A HA 0.672 4.990 4.320 -0.003 0.000 0.298 98 A C 0.187 177.917 177.584 0.243 0.000 1.271 98 A CA -0.236 51.902 52.037 0.168 0.000 0.926 98 A CB -0.080 18.997 19.000 0.128 0.000 1.141 98 A HN 0.796 nan 8.150 nan 0.000 0.539 99 A N 2.331 125.279 122.820 0.213 0.000 2.330 99 A HA 0.782 5.101 4.320 -0.003 0.000 0.329 99 A C -0.607 177.062 177.584 0.141 0.000 1.135 99 A CA -0.526 51.624 52.037 0.189 0.000 0.817 99 A CB 1.374 20.472 19.000 0.164 0.000 1.269 99 A HN 1.030 nan 8.150 nan 0.000 0.469 100 V N 0.786 120.753 119.914 0.089 0.000 2.525 100 V HA 0.578 4.696 4.120 -0.003 0.000 0.299 100 V C 0.676 176.791 176.094 0.035 0.000 1.034 100 V CA -0.280 62.018 62.300 -0.003 0.000 0.863 100 V CB 1.633 33.376 31.823 -0.133 0.000 0.999 100 V HN 1.234 nan 8.190 nan 0.000 0.423 101 G N 4.890 113.712 108.800 0.038 0.000 2.390 101 G HA2 0.648 4.607 3.960 -0.003 0.000 0.270 101 G HA3 0.648 4.607 3.960 -0.003 0.000 0.270 101 G C -0.850 174.093 174.900 0.071 0.000 1.211 101 G CA -0.174 44.968 45.100 0.070 0.000 0.842 101 G HN 0.558 nan 8.290 nan 0.000 0.519 102 L N 0.839 122.127 121.223 0.108 0.000 2.359 102 L HA 0.660 4.998 4.340 -0.003 0.000 0.256 102 L C -0.241 176.766 176.870 0.229 0.000 1.026 102 L CA -1.153 53.774 54.840 0.145 0.000 0.828 102 L CB 2.402 44.521 42.059 0.100 0.000 1.406 102 L HN 0.732 nan 8.230 nan 0.000 0.413 103 F N -1.095 118.853 119.950 -0.003 0.000 2.631 103 F HA 0.543 5.068 4.527 -0.002 0.000 0.350 103 F C 0.652 176.438 175.800 -0.023 0.000 1.080 103 F CA -1.148 56.841 58.000 -0.018 0.000 1.026 103 F CB 0.951 39.945 39.000 -0.010 0.000 1.347 103 F HN 0.236 nan 8.300 nan 0.000 0.501 104 L N 1.114 122.064 121.223 -0.456 0.000 2.265 104 L HA 0.001 4.339 4.340 -0.003 0.000 0.215 104 L C 2.295 178.822 176.870 -0.572 0.000 1.117 104 L CA 1.285 55.864 54.840 -0.436 0.000 0.782 104 L CB -0.914 40.945 42.059 -0.333 0.000 0.914 104 L HN 1.006 nan 8.230 nan 0.000 0.441 105 G N -1.434 106.620 108.800 -1.243 0.000 2.623 105 G HA2 -0.082 3.877 3.960 -0.003 0.000 0.214 105 G HA3 -0.082 3.877 3.960 -0.003 0.000 0.214 105 G C 0.331 175.101 174.900 -0.216 0.000 1.138 105 G CA -0.182 44.478 45.100 -0.733 0.000 0.794 105 G HN 0.200 nan 8.290 nan 0.000 0.535 106 D N 0.766 121.129 120.400 -0.061 0.000 2.417 106 D HA 0.341 4.979 4.640 -0.003 0.000 0.250 106 D C 1.418 177.726 176.300 0.014 0.000 1.166 106 D CA 1.048 55.106 54.000 0.097 0.000 0.881 106 D CB 0.993 41.892 40.800 0.165 0.000 1.164 106 D HN 0.226 nan 8.370 nan 0.000 0.467 107 G N 3.270 112.081 108.800 0.018 0.000 2.187 107 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.261 107 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.261 107 G C 0.269 175.155 174.900 -0.023 0.000 1.000 107 G CA 0.253 45.352 45.100 -0.001 0.000 0.718 107 G HN 0.666 nan 8.290 nan 0.000 0.519 108 D N -1.248 119.127 120.400 -0.042 0.000 2.701 108 D HA -0.171 4.467 4.640 -0.003 0.000 0.235 108 D C 1.492 177.751 176.300 -0.069 0.000 1.155 108 D CA 1.333 55.295 54.000 -0.063 0.000 0.649 108 D CB -1.339 39.438 40.800 -0.039 0.000 1.050 108 D HN 0.536 nan 8.370 nan 0.000 0.425 109 S N -1.297 114.354 115.700 -0.081 0.000 2.383 109 S HA -0.010 4.458 4.470 -0.003 0.000 0.227 109 S C 1.031 175.586 174.600 -0.076 0.000 1.026 109 S CA 0.552 58.712 58.200 -0.067 0.000 0.981 109 S CB 0.787 63.949 63.200 -0.065 0.000 0.818 109 S HN 0.256 nan 8.310 nan 0.000 0.472 110 V N 1.959 121.808 119.914 -0.108 0.000 2.623 110 V HA 0.285 4.403 4.120 -0.003 0.000 0.304 110 V C -0.746 175.280 176.094 -0.113 0.000 1.054 110 V CA -0.992 61.248 62.300 -0.101 0.000 0.882 110 V CB 2.063 33.821 31.823 -0.109 0.000 1.002 110 V HN 0.105 nan 8.190 nan 0.000 0.424 111 K N 3.267 123.617 120.400 -0.083 0.000 2.276 111 K HA 0.656 4.974 4.320 -0.003 0.000 0.283 111 K C -0.905 175.650 176.600 -0.075 0.000 1.044 111 K CA -0.270 55.971 56.287 -0.076 0.000 0.944 111 K CB 1.576 34.044 32.500 -0.054 0.000 1.012 111 K HN 0.430 nan 8.250 nan 0.000 0.472 112 V N 2.302 122.169 119.914 -0.077 0.000 2.709 112 V HA 0.390 4.509 4.120 -0.003 0.000 0.308 112 V C -0.130 175.933 176.094 -0.052 0.000 1.062 112 V CA -0.824 61.436 62.300 -0.067 0.000 0.901 112 V CB 1.943 33.718 31.823 -0.080 0.000 1.003 112 V HN 1.012 nan 8.190 nan 0.000 0.425 113 T N 0.529 115.055 114.554 -0.046 0.000 2.901 113 T HA 0.523 4.871 4.350 -0.003 0.000 0.293 113 T C -0.543 174.128 174.700 -0.048 0.000 1.084 113 T CA -0.762 61.311 62.100 -0.044 0.000 1.008 113 T CB 1.866 70.712 68.868 -0.038 0.000 1.170 113 T HN 0.630 nan 8.240 nan 0.000 0.509 114 Q N 0.844 120.609 119.800 -0.059 0.000 2.262 114 Q HA 0.144 4.482 4.340 -0.003 0.000 0.272 114 Q C 0.577 176.549 176.000 -0.047 0.000 1.076 114 Q CA -0.488 55.274 55.803 -0.069 0.000 0.905 114 Q CB 0.657 29.336 28.738 -0.097 0.000 1.182 114 Q HN 0.694 nan 8.270 nan 0.000 0.390 115 L N 4.377 125.578 121.223 -0.037 0.000 2.072 115 L HA 0.095 4.434 4.340 -0.003 0.000 0.205 115 L C -0.209 176.647 176.870 -0.023 0.000 1.079 115 L CA 1.838 56.663 54.840 -0.026 0.000 0.752 115 L CB 0.296 42.344 42.059 -0.018 0.000 0.906 115 L HN 0.772 nan 8.230 nan 0.000 0.436 116 D N -1.789 118.598 120.400 -0.023 0.000 2.871 116 D HA 0.048 4.686 4.640 -0.003 0.000 0.209 116 D C 0.176 176.466 176.300 -0.016 0.000 1.292 116 D CA -0.236 53.755 54.000 -0.016 0.000 0.869 116 D CB 1.006 41.801 40.800 -0.009 0.000 1.663 116 D HN 0.202 nan 8.370 nan 0.000 0.557 117 E N 2.015 122.205 120.200 -0.016 0.000 2.265 117 E HA -0.155 4.194 4.350 -0.003 0.000 0.196 117 E C 0.652 177.253 176.600 0.001 0.000 0.996 117 E CA 1.032 57.425 56.400 -0.012 0.000 0.832 117 E CB 0.353 30.047 29.700 -0.010 0.000 0.756 117 E HN 0.526 nan 8.360 nan 0.000 0.491 118 E N -0.092 120.110 120.200 0.002 0.000 2.347 118 E HA -0.109 4.239 4.350 -0.003 0.000 0.196 118 E C 1.772 178.380 176.600 0.013 0.000 1.008 118 E CA 0.474 56.879 56.400 0.008 0.000 0.852 118 E CB 0.172 29.875 29.700 0.005 0.000 0.783 118 E HN 0.404 nan 8.360 nan 0.000 0.505 119 L N -0.521 120.709 121.223 0.013 0.000 2.554 119 L HA 0.185 4.524 4.340 -0.003 0.000 0.225 119 L C 1.293 178.187 176.870 0.040 0.000 1.104 119 L CA 0.205 55.058 54.840 0.021 0.000 0.866 119 L CB 0.004 42.071 42.059 0.014 0.000 1.047 119 L HN 0.171 nan 8.230 nan 0.000 0.468 120 G N 0.187 109.011 108.800 0.041 0.000 2.498 120 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.245 120 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.245 120 G C 0.082 175.023 174.900 0.068 0.000 1.204 120 G CA -0.200 44.956 45.100 0.093 0.000 0.933 120 G HN 0.363 nan 8.290 nan 0.000 0.574 121 H N 0.609 119.683 119.070 0.007 0.000 3.001 121 H HA 0.345 4.899 4.556 -0.003 0.000 0.248 121 H C 0.265 175.598 175.328 0.008 0.000 1.663 121 H CA 0.465 56.519 56.048 0.009 0.000 1.258 121 H CB -0.440 29.330 29.762 0.014 0.000 1.547 121 H HN 0.250 nan 8.280 nan 0.000 0.557 122 V N 0.940 120.890 119.914 0.060 0.000 2.394 122 V HA 0.316 4.434 4.120 -0.003 0.000 0.282 122 V C 0.934 177.030 176.094 0.002 0.000 1.031 122 V CA -0.767 61.553 62.300 0.033 0.000 0.881 122 V CB 1.665 33.502 31.823 0.024 0.000 0.982 122 V HN 0.533 nan 8.190 nan 0.000 0.451 123 G N 3.521 112.321 108.800 0.001 0.000 2.412 123 G HA2 0.561 4.519 3.960 -0.003 0.000 0.318 123 G HA3 0.561 4.519 3.960 -0.003 0.000 0.318 123 G C -1.084 173.803 174.900 -0.023 0.000 1.146 123 G CA -0.548 44.541 45.100 -0.019 0.000 0.882 123 G HN 0.586 nan 8.290 nan 0.000 0.501 124 L N 1.984 123.189 121.223 -0.029 0.000 2.264 124 L HA 0.736 5.075 4.340 -0.003 0.000 0.289 124 L C 0.482 177.330 176.870 -0.037 0.000 1.044 124 L CA -0.804 54.018 54.840 -0.029 0.000 0.807 124 L CB 0.740 42.782 42.059 -0.028 0.000 1.192 124 L HN 0.619 nan 8.230 nan 0.000 0.425 125 A N 5.503 128.300 122.820 -0.038 0.000 2.309 125 A HA 0.740 5.058 4.320 -0.003 0.000 0.298 125 A C -0.420 177.139 177.584 -0.041 0.000 1.165 125 A CA -0.383 51.626 52.037 -0.047 0.000 0.821 125 A CB 0.524 19.493 19.000 -0.051 0.000 1.102 125 A HN 0.818 nan 8.150 nan 0.000 0.500 126 Q N 1.225 120.998 119.800 -0.045 0.000 2.495 126 Q HA 0.426 4.765 4.340 -0.003 0.000 0.287 126 Q C -2.776 173.199 176.000 -0.041 0.000 1.078 126 Q CA -2.121 53.659 55.803 -0.038 0.000 0.793 126 Q CB 2.108 30.826 28.738 -0.033 0.000 1.459 126 Q HN 0.442 nan 8.270 nan 0.000 0.422 127 P HA 0.055 nan 4.420 nan 0.000 0.269 127 P C -0.601 176.678 177.300 -0.037 0.000 1.209 127 P CA 0.298 63.377 63.100 -0.034 0.000 0.776 127 P CB 0.668 32.353 31.700 -0.026 0.000 0.876 128 G N 0.481 109.257 108.800 -0.039 0.000 3.286 128 G HA2 0.421 4.380 3.960 -0.003 0.000 0.166 128 G HA3 0.421 4.380 3.960 -0.003 0.000 0.166 128 G C -0.797 174.086 174.900 -0.030 0.000 1.155 128 G CA -0.237 44.840 45.100 -0.039 0.000 0.871 128 G HN 0.490 nan 8.290 nan 0.000 0.637 129 S N 1.050 116.733 115.700 -0.029 0.000 2.462 129 S HA 0.528 4.997 4.470 -0.003 0.000 0.294 129 S C -1.568 173.022 174.600 -0.016 0.000 1.144 129 S CA -1.460 56.728 58.200 -0.019 0.000 1.088 129 S CB 1.934 65.124 63.200 -0.016 0.000 1.009 129 S HN 0.297 nan 8.310 nan 0.000 0.484 130 P HA 0.142 nan 4.420 nan 0.000 0.249 130 P C 0.587 177.888 177.300 0.002 0.000 1.229 130 P CA 0.132 63.229 63.100 -0.005 0.000 0.788 130 P CB 0.206 31.905 31.700 -0.002 0.000 1.072 131 K N -0.111 120.290 120.400 0.002 0.000 2.026 131 K HA -0.120 4.198 4.320 -0.003 0.000 0.208 131 K C 2.045 178.652 176.600 0.013 0.000 1.048 131 K CA 1.055 57.346 56.287 0.008 0.000 0.929 131 K CB -0.679 31.825 32.500 0.006 0.000 0.713 131 K HN 0.080 nan 8.250 nan 0.000 0.439 132 L N 1.538 122.766 121.223 0.009 0.000 2.017 132 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 132 L C 1.954 178.836 176.870 0.019 0.000 1.073 132 L CA 1.592 56.439 54.840 0.012 0.000 0.745 132 L CB -0.248 41.815 42.059 0.007 0.000 0.894 132 L HN 0.141 nan 8.230 nan 0.000 0.432 133 I N -0.241 120.339 120.570 0.016 0.000 2.315 133 I HA -0.252 3.916 4.170 -0.003 0.000 0.248 133 I C 2.018 178.158 176.117 0.038 0.000 1.117 133 I CA 0.878 62.194 61.300 0.026 0.000 1.404 133 I CB -0.499 37.511 38.000 0.015 0.000 1.071 133 I HN 0.369 nan 8.210 nan 0.000 0.419 134 N N 0.248 118.966 118.700 0.029 0.000 2.104 134 N HA -0.194 4.545 4.740 -0.003 0.000 0.190 134 N C 2.013 177.551 175.510 0.048 0.000 1.024 134 N CA 1.569 54.640 53.050 0.034 0.000 0.853 134 N CB -0.443 38.059 38.487 0.024 0.000 1.008 134 N HN 0.200 nan 8.380 nan 0.000 0.424 135 S N 0.391 116.120 115.700 0.048 0.000 2.368 135 S HA 0.024 4.492 4.470 -0.003 0.000 0.225 135 S C 1.979 176.642 174.600 0.105 0.000 1.030 135 S CA 0.671 58.909 58.200 0.063 0.000 0.999 135 S CB -0.228 63.002 63.200 0.050 0.000 0.844 135 S HN 0.225 nan 8.310 nan 0.000 0.459 136 L N 0.913 122.206 121.223 0.117 0.000 2.046 136 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 136 L C 2.456 179.469 176.870 0.238 0.000 1.077 136 L CA 1.118 56.086 54.840 0.213 0.000 0.747 136 L CB -0.525 41.606 42.059 0.119 0.000 0.896 136 L HN 0.344 nan 8.230 nan 0.000 0.432 137 L N -0.558 120.744 121.223 0.132 0.000 2.017 137 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 137 L C 2.406 179.317 176.870 0.069 0.000 1.073 137 L CA 1.340 56.237 54.840 0.096 0.000 0.745 137 L CB -0.475 41.623 42.059 0.064 0.000 0.894 137 L HN 0.244 nan 8.230 nan 0.000 0.432 138 E N 0.039 120.278 120.200 0.066 0.000 2.268 138 E HA -0.166 4.182 4.350 -0.003 0.000 0.195 138 E C 1.348 177.966 176.600 0.031 0.000 0.995 138 E CA 0.888 57.313 56.400 0.042 0.000 0.836 138 E CB -0.074 29.651 29.700 0.041 0.000 0.763 138 E HN 0.516 nan 8.360 nan 0.000 0.491 139 N N -0.999 117.735 118.700 0.057 0.000 2.336 139 N HA 0.085 4.824 4.740 -0.003 0.000 0.189 139 N C 0.422 175.811 175.510 -0.200 0.000 1.113 139 N CA 0.297 53.347 53.050 -0.001 0.000 0.858 139 N CB 1.097 39.671 38.487 0.145 0.000 0.970 139 N HN 0.174 nan 8.380 nan 0.000 0.471 140 G N 0.105 108.823 108.800 -0.138 0.000 2.132 140 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.234 140 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.234 140 G C -0.465 174.299 174.900 -0.226 0.000 0.989 140 G CA -0.324 44.668 45.100 -0.180 0.000 0.676 140 G HN 0.320 nan 8.290 nan 0.000 0.522 141 Y N -1.323 119.000 120.300 0.038 0.000 2.335 141 Y HA 0.620 5.169 4.550 -0.003 0.000 0.323 141 Y C 0.572 176.498 175.900 0.044 0.000 1.224 141 Y CA -1.142 56.984 58.100 0.043 0.000 1.241 141 Y CB 1.452 39.935 38.460 0.039 0.000 1.235 141 Y HN 0.169 nan 8.280 nan 0.000 0.492 142 L N 5.946 127.302 121.223 0.222 0.000 2.255 142 L HA 0.519 4.857 4.340 -0.003 0.000 0.289 142 L C -2.802 174.148 176.870 0.134 0.000 1.046 142 L CA -2.371 52.555 54.840 0.143 0.000 0.816 142 L CB 0.475 42.610 42.059 0.127 0.000 1.197 142 L HN 0.290 nan 8.230 nan 0.000 0.427 143 P HA 0.192 nan 4.420 nan 0.000 0.276 143 P C -1.264 176.083 177.300 0.078 0.000 1.230 143 P CA -0.129 63.018 63.100 0.078 0.000 0.776 143 P CB 1.102 32.836 31.700 0.056 0.000 0.888 144 V N 4.614 124.586 119.914 0.097 0.000 2.380 144 V HA 0.242 4.360 4.120 -0.003 0.000 0.286 144 V C -0.203 175.990 176.094 0.164 0.000 1.015 144 V CA -0.563 61.820 62.300 0.139 0.000 0.834 144 V CB 1.864 33.782 31.823 0.158 0.000 1.009 144 V HN 0.210 nan 8.190 nan 0.000 0.428 145 V N 4.208 124.197 119.914 0.125 0.000 2.384 145 V HA 0.524 4.642 4.120 -0.003 0.000 0.287 145 V C 0.578 176.590 176.094 -0.138 0.000 1.020 145 V CA -0.413 61.912 62.300 0.041 0.000 0.850 145 V CB 1.932 33.752 31.823 -0.004 0.000 0.987 145 V HN 0.945 nan 8.190 nan 0.000 0.436 146 S N 3.068 118.679 115.700 -0.149 0.000 2.645 146 S HA 0.270 4.739 4.470 -0.003 0.000 0.266 146 S C 0.890 175.359 174.600 -0.217 0.000 1.258 146 S CA 0.131 58.069 58.200 -0.438 0.000 0.990 146 S CB 1.358 64.527 63.200 -0.051 0.000 0.967 146 S HN 1.090 nan 8.310 nan 0.000 0.556 147 S N 0.012 115.589 115.700 -0.206 0.000 2.583 147 S HA 0.323 4.791 4.470 -0.003 0.000 0.239 147 S C 0.169 174.753 174.600 -0.026 0.000 0.966 147 S CA -0.698 57.437 58.200 -0.108 0.000 0.973 147 S CB -0.561 62.576 63.200 -0.105 0.000 0.794 147 S HN 0.580 nan 8.310 nan 0.000 0.463 148 I N 2.480 123.082 120.570 0.053 0.000 2.472 148 I HA 0.628 4.796 4.170 -0.003 0.000 0.290 148 I C 1.039 177.207 176.117 0.085 0.000 1.016 148 I CA -0.134 61.252 61.300 0.143 0.000 1.348 148 I CB 0.748 38.913 38.000 0.274 0.000 1.417 148 I HN 0.393 nan 8.210 nan 0.000 0.521 149 G N 4.238 113.035 108.800 -0.006 0.000 3.176 149 G HA2 0.683 4.641 3.960 -0.003 0.000 0.272 149 G HA3 0.683 4.641 3.960 -0.003 0.000 0.272 149 G C -1.501 173.378 174.900 -0.036 0.000 1.349 149 G CA -0.502 44.448 45.100 -0.249 0.000 0.953 149 G HN 0.456 nan 8.290 nan 0.000 0.559 150 V N -0.184 119.663 119.914 -0.110 0.000 2.969 150 V HA 0.662 4.780 4.120 -0.003 0.000 0.304 150 V C 0.169 176.253 176.094 -0.017 0.000 1.192 150 V CA 0.064 62.386 62.300 0.036 0.000 0.962 150 V CB 1.875 33.799 31.823 0.168 0.000 1.045 150 V HN 1.393 nan 8.190 nan 0.000 0.428 151 T N 1.300 115.859 114.554 0.007 0.000 2.849 151 T HA 0.268 4.616 4.350 -0.003 0.000 0.284 151 T C 0.688 175.388 174.700 -0.001 0.000 1.004 151 T CA 0.008 62.100 62.100 -0.012 0.000 1.021 151 T CB 0.844 69.701 68.868 -0.020 0.000 1.013 151 T HN 0.671 nan 8.240 nan 0.000 0.527 152 D N 0.534 120.928 120.400 -0.010 0.000 2.265 152 D HA -0.053 4.586 4.640 -0.003 0.000 0.208 152 D C 1.502 177.805 176.300 0.005 0.000 0.977 152 D CA 1.086 55.084 54.000 -0.003 0.000 0.871 152 D CB -0.031 40.764 40.800 -0.009 0.000 0.925 152 D HN 0.709 nan 8.370 nan 0.000 0.485 153 E N -0.892 119.311 120.200 0.005 0.000 2.479 153 E HA 0.279 4.627 4.350 -0.003 0.000 0.193 153 E C 1.292 177.905 176.600 0.023 0.000 1.049 153 E CA 0.394 56.799 56.400 0.010 0.000 0.870 153 E CB 0.397 30.098 29.700 0.002 0.000 0.944 153 E HN 0.207 nan 8.360 nan 0.000 0.492 154 G N 0.434 109.254 108.800 0.033 0.000 2.131 154 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.223 154 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.223 154 G C -0.119 174.824 174.900 0.072 0.000 0.990 154 G CA -0.416 44.715 45.100 0.053 0.000 0.671 154 G HN 0.082 nan 8.290 nan 0.000 0.521 155 Q N 0.112 119.954 119.800 0.070 0.000 2.278 155 Q HA 0.572 4.911 4.340 -0.003 0.000 0.257 155 Q C 0.905 176.991 176.000 0.143 0.000 0.928 155 Q CA -0.442 55.430 55.803 0.116 0.000 0.932 155 Q CB 1.596 30.368 28.738 0.057 0.000 1.221 155 Q HN 0.487 nan 8.270 nan 0.000 0.434 156 L N 2.521 123.862 121.223 0.196 0.000 2.461 156 L HA 0.255 4.593 4.340 -0.003 0.000 0.272 156 L C 0.268 177.277 176.870 0.232 0.000 1.197 156 L CA 0.312 55.271 54.840 0.198 0.000 0.836 156 L CB 0.299 42.450 42.059 0.154 0.000 1.105 156 L HN 0.349 nan 8.230 nan 0.000 0.477 157 M N 2.730 122.424 119.600 0.157 0.000 2.386 157 M HA 0.266 4.744 4.480 -0.003 0.000 0.293 157 M C -0.926 175.429 176.300 0.091 0.000 1.120 157 M CA -0.806 54.563 55.300 0.115 0.000 0.909 157 M CB 1.800 34.423 32.600 0.040 0.000 1.661 157 M HN 0.399 nan 8.290 nan 0.000 0.452 158 N N 2.261 121.012 118.700 0.083 0.000 2.414 158 N HA 0.481 5.220 4.740 -0.003 0.000 0.256 158 N C -1.696 173.831 175.510 0.029 0.000 1.029 158 N CA -0.158 52.926 53.050 0.056 0.000 0.948 158 N CB 0.845 39.366 38.487 0.057 0.000 1.102 158 N HN 0.423 nan 8.380 nan 0.000 0.496 159 V N 4.050 123.970 119.914 0.009 0.000 2.435 159 V HA 0.302 4.421 4.120 -0.003 0.000 0.290 159 V C 0.682 176.768 176.094 -0.012 0.000 1.030 159 V CA -1.232 61.062 62.300 -0.010 0.000 0.881 159 V CB 1.323 33.126 31.823 -0.032 0.000 0.983 159 V HN 0.741 nan 8.190 nan 0.000 0.445 160 N N 3.211 121.905 118.700 -0.009 0.000 2.412 160 N HA 0.033 4.772 4.740 -0.003 0.000 0.254 160 N C 1.067 176.564 175.510 -0.021 0.000 1.232 160 N CA 0.551 53.596 53.050 -0.008 0.000 0.880 160 N CB 1.742 40.227 38.487 -0.004 0.000 1.076 160 N HN 0.813 nan 8.380 nan 0.000 0.458 161 A N 3.579 126.386 122.820 -0.021 0.000 2.066 161 A HA -0.101 4.218 4.320 -0.003 0.000 0.218 161 A C 1.533 179.099 177.584 -0.030 0.000 1.157 161 A CA 0.986 53.000 52.037 -0.039 0.000 0.670 161 A CB -0.044 18.933 19.000 -0.039 0.000 0.804 161 A HN 0.797 nan 8.150 nan 0.000 0.453 162 D N -0.087 120.304 120.400 -0.015 0.000 2.117 162 D HA -0.146 4.492 4.640 -0.003 0.000 0.198 162 D C 2.082 178.370 176.300 -0.020 0.000 0.982 162 D CA 1.358 55.350 54.000 -0.013 0.000 0.828 162 D CB -0.348 40.450 40.800 -0.003 0.000 0.967 162 D HN 0.600 nan 8.370 nan 0.000 0.464 163 Q N 0.283 120.070 119.800 -0.021 0.000 2.119 163 Q HA -0.012 4.327 4.340 -0.003 0.000 0.201 163 Q C 2.187 178.166 176.000 -0.035 0.000 0.972 163 Q CA 1.144 56.932 55.803 -0.024 0.000 0.847 163 Q CB -0.033 28.692 28.738 -0.022 0.000 0.903 163 Q HN 0.196 nan 8.270 nan 0.000 0.433 164 A N 1.066 123.861 122.820 -0.043 0.000 1.930 164 A HA -0.102 4.217 4.320 -0.003 0.000 0.217 164 A C 2.275 179.827 177.584 -0.055 0.000 1.175 164 A CA 1.502 53.505 52.037 -0.057 0.000 0.627 164 A CB -0.675 18.282 19.000 -0.073 0.000 0.815 164 A HN 0.388 nan 8.150 nan 0.000 0.443 165 A N -1.122 121.669 122.820 -0.049 0.000 1.933 165 A HA -0.068 4.251 4.320 -0.003 0.000 0.218 165 A C 2.284 179.845 177.584 -0.037 0.000 1.175 165 A CA 2.218 54.228 52.037 -0.045 0.000 0.628 165 A CB -1.153 17.823 19.000 -0.039 0.000 0.814 165 A HN 0.411 nan 8.150 nan 0.000 0.444 166 T N 0.123 114.658 114.554 -0.032 0.000 2.777 166 T HA 0.007 4.356 4.350 -0.003 0.000 0.266 166 T C 2.224 176.907 174.700 -0.029 0.000 1.040 166 T CA 1.483 63.567 62.100 -0.027 0.000 1.141 166 T CB -0.381 68.474 68.868 -0.022 0.000 0.868 166 T HN 0.585 nan 8.240 nan 0.000 0.444 167 A N 1.091 123.890 122.820 -0.034 0.000 1.902 167 A HA 0.004 4.322 4.320 -0.003 0.000 0.217 167 A C 2.199 179.760 177.584 -0.038 0.000 1.181 167 A CA 1.179 53.194 52.037 -0.037 0.000 0.623 167 A CB -0.751 18.223 19.000 -0.044 0.000 0.818 167 A HN 0.411 nan 8.150 nan 0.000 0.443 168 L N -0.460 120.738 121.223 -0.043 0.000 2.141 168 L HA 0.015 4.353 4.340 -0.003 0.000 0.209 168 L C 2.627 179.478 176.870 -0.031 0.000 1.094 168 L CA 1.794 56.610 54.840 -0.040 0.000 0.763 168 L CB -0.586 41.446 42.059 -0.045 0.000 0.908 168 L HN 0.340 nan 8.230 nan 0.000 0.437 169 A N -0.614 122.188 122.820 -0.030 0.000 1.930 169 A HA -0.076 4.242 4.320 -0.003 0.000 0.217 169 A C 2.438 180.010 177.584 -0.019 0.000 1.175 169 A CA 1.551 53.573 52.037 -0.025 0.000 0.627 169 A CB -0.989 17.997 19.000 -0.024 0.000 0.815 169 A HN 0.511 nan 8.150 nan 0.000 0.443 170 A N -1.030 121.778 122.820 -0.020 0.000 1.930 170 A HA -0.052 4.266 4.320 -0.003 0.000 0.217 170 A C 2.273 179.847 177.584 -0.016 0.000 1.175 170 A CA 2.169 54.196 52.037 -0.017 0.000 0.627 170 A CB -1.173 17.817 19.000 -0.018 0.000 0.815 170 A HN 0.415 nan 8.150 nan 0.000 0.443 171 T N 0.309 114.851 114.554 -0.021 0.000 2.746 171 T HA -0.051 4.297 4.350 -0.003 0.000 0.267 171 T C 1.531 176.222 174.700 -0.013 0.000 1.039 171 T CA 1.494 63.582 62.100 -0.019 0.000 1.142 171 T CB -0.264 68.589 68.868 -0.026 0.000 0.866 171 T HN 0.374 nan 8.240 nan 0.000 0.444 172 L N -0.012 121.204 121.223 -0.013 0.000 2.585 172 L HA 0.321 4.659 4.340 -0.003 0.000 0.226 172 L C 1.698 178.566 176.870 -0.004 0.000 1.113 172 L CA 0.124 54.960 54.840 -0.007 0.000 0.876 172 L CB -0.229 41.826 42.059 -0.007 0.000 1.072 172 L HN 0.438 nan 8.230 nan 0.000 0.468 173 G N 1.139 109.936 108.800 -0.006 0.000 2.221 173 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.265 173 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.265 173 G C 0.248 175.147 174.900 -0.001 0.000 1.041 173 G CA 0.231 45.330 45.100 -0.002 0.000 0.807 173 G HN 0.488 nan 8.290 nan 0.000 0.502 174 A N -0.225 122.591 122.820 -0.007 0.000 2.304 174 A HA 0.657 4.975 4.320 -0.003 0.000 0.301 174 A C 0.384 177.962 177.584 -0.011 0.000 1.132 174 A CA -0.381 51.650 52.037 -0.009 0.000 0.819 174 A CB 0.701 19.689 19.000 -0.019 0.000 1.094 174 A HN 0.278 nan 8.150 nan 0.000 0.492 175 D N -0.055 120.340 120.400 -0.009 0.000 2.368 175 D HA 0.378 5.017 4.640 -0.003 0.000 0.240 175 D C -0.608 175.673 176.300 -0.031 0.000 1.169 175 D CA 0.428 54.421 54.000 -0.012 0.000 0.906 175 D CB 1.201 41.999 40.800 -0.003 0.000 1.187 175 D HN 0.315 nan 8.370 nan 0.000 0.435 176 L N 1.141 122.347 121.223 -0.029 0.000 2.431 176 L HA 0.501 4.840 4.340 -0.003 0.000 0.266 176 L C -1.459 175.390 176.870 -0.034 0.000 0.978 176 L CA -0.467 54.349 54.840 -0.039 0.000 0.822 176 L CB 1.666 43.708 42.059 -0.028 0.000 1.310 176 L HN 0.315 nan 8.230 nan 0.000 0.409 177 I N 5.859 126.400 120.570 -0.048 0.000 2.410 177 I HA 0.357 4.526 4.170 -0.003 0.000 0.286 177 I C -0.909 175.199 176.117 -0.014 0.000 1.009 177 I CA -0.538 60.748 61.300 -0.023 0.000 1.111 177 I CB 1.734 39.722 38.000 -0.019 0.000 1.262 177 I HN 0.448 nan 8.210 nan 0.000 0.443 178 L N 7.296 128.523 121.223 0.006 0.000 2.268 178 L HA 0.455 4.794 4.340 -0.003 0.000 0.289 178 L C -0.451 176.448 176.870 0.047 0.000 1.064 178 L CA -0.326 54.525 54.840 0.018 0.000 0.824 178 L CB 0.422 42.489 42.059 0.013 0.000 1.202 178 L HN 0.400 nan 8.230 nan 0.000 0.433 179 L N 3.578 124.847 121.223 0.077 0.000 2.289 179 L HA 0.542 4.880 4.340 -0.003 0.000 0.285 179 L C 0.346 177.351 176.870 0.225 0.000 1.049 179 L CA -0.058 54.870 54.840 0.148 0.000 0.804 179 L CB 1.610 43.793 42.059 0.206 0.000 1.195 179 L HN 0.733 nan 8.230 nan 0.000 0.428 180 S N -0.614 115.207 115.700 0.202 0.000 2.851 180 S HA 0.359 4.828 4.470 -0.003 0.000 0.313 180 S C 0.023 174.601 174.600 -0.036 0.000 1.163 180 S CA -0.594 57.730 58.200 0.207 0.000 0.850 180 S CB 1.574 64.818 63.200 0.075 0.000 1.245 180 S HN 0.655 nan 8.310 nan 0.000 0.558 181 D N -0.056 120.348 120.400 0.006 0.000 2.349 181 D HA 0.072 4.710 4.640 -0.003 0.000 0.215 181 D C 0.954 177.037 176.300 -0.362 0.000 1.016 181 D CA 0.376 54.190 54.000 -0.312 0.000 0.870 181 D CB -0.508 40.322 40.800 0.050 0.000 0.917 181 D HN 0.596 nan 8.370 nan 0.000 0.524 182 V N -1.766 118.020 119.914 -0.214 0.000 2.815 182 V HA 0.581 4.700 4.120 -0.003 0.000 0.314 182 V C 0.383 176.384 176.094 -0.156 0.000 1.064 182 V CA -0.679 61.522 62.300 -0.166 0.000 0.952 182 V CB 1.645 33.418 31.823 -0.082 0.000 1.020 182 V HN 0.072 nan 8.190 nan 0.000 0.439 183 S N 2.378 118.005 115.700 -0.122 0.000 4.085 183 S HA 0.589 5.057 4.470 -0.003 0.000 0.189 183 S C 0.815 175.384 174.600 -0.052 0.000 1.392 183 S CA 0.356 58.505 58.200 -0.086 0.000 0.972 183 S CB -1.327 61.844 63.200 -0.048 0.000 1.482 183 S HN 2.693 nan 8.310 nan 0.000 0.446 184 G N 2.136 110.908 108.800 -0.048 0.000 2.545 184 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.216 184 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.216 184 G C -0.514 174.373 174.900 -0.022 0.000 1.314 184 G CA -0.444 44.640 45.100 -0.027 0.000 0.906 184 G HN 0.733 nan 8.290 nan 0.000 0.563 185 I N 1.312 121.873 120.570 -0.014 0.000 2.365 185 I HA 0.433 4.601 4.170 -0.003 0.000 0.291 185 I C 0.589 176.699 176.117 -0.012 0.000 1.004 185 I CA -0.416 60.878 61.300 -0.011 0.000 1.311 185 I CB 0.917 38.913 38.000 -0.007 0.000 1.401 185 I HN 0.361 nan 8.210 nan 0.000 0.491 186 L N 5.268 126.484 121.223 -0.012 0.000 2.334 186 L HA 0.407 4.746 4.340 -0.003 0.000 0.275 186 L C -0.055 176.810 176.870 -0.009 0.000 1.036 186 L CA -0.996 53.837 54.840 -0.012 0.000 0.807 186 L CB 1.229 43.280 42.059 -0.014 0.000 1.231 186 L HN 0.595 nan 8.230 nan 0.000 0.438 187 D N 1.196 121.591 120.400 -0.008 0.000 2.440 187 D HA 0.102 4.741 4.640 -0.003 0.000 0.269 187 D C 1.276 177.572 176.300 -0.006 0.000 1.249 187 D CA -0.186 53.810 54.000 -0.007 0.000 1.055 187 D CB 0.462 41.258 40.800 -0.006 0.000 1.104 187 D HN 0.542 nan 8.370 nan 0.000 0.561 188 G N -1.239 107.558 108.800 -0.005 0.000 2.470 188 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.220 188 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.220 188 G C 1.076 175.973 174.900 -0.005 0.000 1.121 188 G CA 0.313 45.410 45.100 -0.004 0.000 0.766 188 G HN 0.457 nan 8.290 nan 0.000 0.553 189 K N -0.159 120.238 120.400 -0.006 0.000 2.372 189 K HA 0.278 4.596 4.320 -0.003 0.000 0.200 189 K C 1.352 177.948 176.600 -0.008 0.000 1.022 189 K CA 0.285 56.568 56.287 -0.006 0.000 1.125 189 K CB 0.597 33.094 32.500 -0.006 0.000 0.855 189 K HN 0.245 nan 8.250 nan 0.000 0.524 190 G N 2.138 110.933 108.800 -0.008 0.000 2.147 190 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.244 190 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.244 190 G C -0.270 174.623 174.900 -0.012 0.000 1.005 190 G CA 0.100 45.194 45.100 -0.010 0.000 0.713 190 G HN 0.358 nan 8.290 nan 0.000 0.515 191 Q N -0.659 119.134 119.800 -0.011 0.000 2.235 191 Q HA 0.454 4.793 4.340 -0.003 0.000 0.256 191 Q C 0.702 176.694 176.000 -0.013 0.000 0.951 191 Q CA -0.955 54.841 55.803 -0.012 0.000 0.890 191 Q CB 1.567 30.298 28.738 -0.011 0.000 1.279 191 Q HN 0.432 nan 8.270 nan 0.000 0.444 192 R N 2.243 122.735 120.500 -0.014 0.000 2.585 192 R HA 0.038 4.377 4.340 -0.003 0.000 0.275 192 R C -0.830 175.463 176.300 -0.011 0.000 1.018 192 R CA 0.255 56.346 56.100 -0.014 0.000 1.072 192 R CB 0.202 30.494 30.300 -0.015 0.000 0.953 192 R HN 0.539 nan 8.270 nan 0.000 0.419 193 I N 4.993 125.557 120.570 -0.010 0.000 2.304 193 I HA 0.141 4.309 4.170 -0.003 0.000 0.291 193 I C 1.070 177.183 176.117 -0.006 0.000 1.018 193 I CA -0.239 61.056 61.300 -0.007 0.000 1.260 193 I CB 1.785 39.782 38.000 -0.006 0.000 1.390 193 I HN 0.843 nan 8.210 nan 0.000 0.475 194 A N 5.643 128.460 122.820 -0.005 0.000 1.929 194 A HA 0.051 4.370 4.320 -0.003 0.000 0.216 194 A C 0.748 178.331 177.584 -0.002 0.000 1.176 194 A CA 1.088 53.123 52.037 -0.004 0.000 0.628 194 A CB 0.006 19.004 19.000 -0.003 0.000 0.816 194 A HN 0.750 nan 8.150 nan 0.000 0.444 195 E N -2.028 118.171 120.200 -0.002 0.000 2.343 195 E HA 0.589 4.938 4.350 -0.003 0.000 0.270 195 E C -1.432 175.167 176.600 -0.001 0.000 0.895 195 E CA -0.729 55.671 56.400 -0.000 0.000 0.767 195 E CB 1.960 31.661 29.700 0.001 0.000 1.248 195 E HN 0.234 nan 8.360 nan 0.000 0.440 196 M N 1.743 121.343 119.600 -0.000 0.000 2.324 196 M HA 0.322 4.801 4.480 -0.003 0.000 0.288 196 M C -1.256 175.044 176.300 -0.000 0.000 1.097 196 M CA -0.219 55.081 55.300 -0.001 0.000 0.928 196 M CB 2.043 34.642 32.600 -0.001 0.000 1.648 196 M HN 0.585 nan 8.290 nan 0.000 0.460 197 T N 1.397 115.951 114.554 -0.001 0.000 2.927 197 T HA 0.854 5.202 4.350 -0.003 0.000 0.286 197 T C 0.835 175.534 174.700 -0.001 0.000 1.040 197 T CA -0.328 61.772 62.100 -0.001 0.000 1.010 197 T CB 1.334 70.201 68.868 -0.001 0.000 1.177 197 T HN 0.777 nan 8.240 nan 0.000 0.546 198 A N 0.432 123.251 122.820 -0.001 0.000 1.933 198 A HA 0.256 4.574 4.320 -0.003 0.000 0.218 198 A C 2.537 180.120 177.584 -0.002 0.000 1.175 198 A CA 1.763 53.798 52.037 -0.002 0.000 0.628 198 A CB -1.517 17.482 19.000 -0.002 0.000 0.814 198 A HN 1.222 nan 8.150 nan 0.000 0.444 199 A N -0.044 122.775 122.820 -0.001 0.000 1.877 199 A HA -0.169 4.150 4.320 -0.003 0.000 0.216 199 A C 2.147 179.730 177.584 -0.001 0.000 1.186 199 A CA 1.973 54.009 52.037 -0.001 0.000 0.620 199 A CB -0.467 18.532 19.000 -0.001 0.000 0.822 199 A HN 0.547 nan 8.150 nan 0.000 0.443 200 K N -0.316 120.084 120.400 -0.001 0.000 2.057 200 K HA -0.080 4.239 4.320 -0.003 0.000 0.207 200 K C 2.129 178.728 176.600 -0.002 0.000 1.049 200 K CA 1.234 57.520 56.287 -0.002 0.000 0.931 200 K CB -0.330 32.169 32.500 -0.002 0.000 0.714 200 K HN 0.352 nan 8.250 nan 0.000 0.440 201 A N 1.364 124.183 122.820 -0.002 0.000 1.933 201 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 201 A C 2.008 179.591 177.584 -0.002 0.000 1.175 201 A CA 1.740 53.776 52.037 -0.002 0.000 0.628 201 A CB -0.581 18.418 19.000 -0.002 0.000 0.814 201 A HN 0.594 nan 8.150 nan 0.000 0.444 202 E N -0.460 119.739 120.200 -0.002 0.000 2.085 202 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 202 E C 2.228 178.827 176.600 -0.002 0.000 0.994 202 E CA 1.545 57.944 56.400 -0.002 0.000 0.801 202 E CB -0.184 29.515 29.700 -0.002 0.000 0.743 202 E HN 0.778 nan 8.360 nan 0.000 0.453 203 Q N 0.354 120.153 119.800 -0.002 0.000 2.050 203 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 203 Q C 2.402 178.401 176.000 -0.002 0.000 0.980 203 Q CA 1.412 57.214 55.803 -0.002 0.000 0.840 203 Q CB -0.112 28.625 28.738 -0.002 0.000 0.898 203 Q HN 0.379 nan 8.270 nan 0.000 0.424 204 L N 0.603 121.825 121.223 -0.002 0.000 2.131 204 L HA -0.189 4.150 4.340 -0.003 0.000 0.210 204 L C 2.368 179.237 176.870 -0.002 0.000 1.092 204 L CA 0.401 55.240 54.840 -0.002 0.000 0.759 204 L CB -0.339 41.718 42.059 -0.002 0.000 0.903 204 L HN 0.322 nan 8.230 nan 0.000 0.435 205 I N -0.209 120.360 120.570 -0.001 0.000 2.353 205 I HA -0.193 3.975 4.170 -0.003 0.000 0.248 205 I C 2.386 178.502 176.117 -0.001 0.000 1.119 205 I CA 1.347 62.646 61.300 -0.001 0.000 1.417 205 I CB -0.936 37.064 38.000 -0.001 0.000 1.078 205 I HN 0.343 nan 8.210 nan 0.000 0.421 206 E N 0.620 120.819 120.200 -0.001 0.000 2.110 206 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 206 E C 1.817 178.416 176.600 -0.001 0.000 0.988 206 E CA 0.912 57.312 56.400 -0.001 0.000 0.804 206 E CB -0.062 29.637 29.700 -0.001 0.000 0.745 206 E HN 0.590 nan 8.360 nan 0.000 0.458 207 Q N -0.714 119.086 119.800 -0.001 0.000 2.444 207 Q HA 0.075 4.413 4.340 -0.003 0.000 0.206 207 Q C 0.902 176.901 176.000 -0.001 0.000 0.948 207 Q CA 0.385 56.187 55.803 -0.001 0.000 0.946 207 Q CB 0.778 29.515 28.738 -0.001 0.000 1.027 207 Q HN 0.373 nan 8.270 nan 0.000 0.513 208 G N 1.152 109.951 108.800 -0.001 0.000 2.153 208 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.252 208 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.252 208 G C 0.640 175.539 174.900 -0.001 0.000 0.994 208 G CA 0.517 45.617 45.100 -0.000 0.000 0.698 208 G HN 0.427 nan 8.290 nan 0.000 0.521 209 I N -0.408 120.161 120.570 -0.001 0.000 2.400 209 I HA 0.196 4.365 4.170 -0.003 0.000 0.248 209 I C 1.506 177.622 176.117 -0.002 0.000 1.109 209 I CA 0.672 61.971 61.300 -0.002 0.000 1.425 209 I CB -0.005 37.994 38.000 -0.003 0.000 1.094 209 I HN 0.153 nan 8.210 nan 0.000 0.425 210 I N 1.827 122.396 120.570 -0.001 0.000 2.325 210 I HA 0.136 4.304 4.170 -0.003 0.000 0.291 210 I C 0.233 176.350 176.117 0.000 0.000 1.019 210 I CA 0.037 61.336 61.300 -0.001 0.000 1.302 210 I CB 1.044 39.044 38.000 -0.001 0.000 1.401 210 I HN 0.206 nan 8.210 nan 0.000 0.485 211 T N 0.942 115.497 114.554 0.001 0.000 2.841 211 T HA 0.492 4.840 4.350 -0.003 0.000 0.296 211 T C -0.255 174.447 174.700 0.004 0.000 1.166 211 T CA -0.323 61.778 62.100 0.002 0.000 1.007 211 T CB 2.173 71.043 68.868 0.002 0.000 1.253 211 T HN 0.809 nan 8.240 nan 0.000 0.511 212 D N 1.224 121.627 120.400 0.005 0.000 3.608 212 D HA -0.221 4.418 4.640 -0.003 0.000 0.152 212 D C 1.503 177.807 176.300 0.007 0.000 0.971 212 D CA 2.280 56.284 54.000 0.007 0.000 1.072 212 D CB -1.593 39.212 40.800 0.008 0.000 0.507 212 D HN 1.292 nan 8.370 nan 0.000 0.520 213 G N -1.202 107.603 108.800 0.010 0.000 2.776 213 G HA2 0.037 3.995 3.960 -0.003 0.000 0.209 213 G HA3 0.037 3.995 3.960 -0.003 0.000 0.209 213 G C 1.540 176.446 174.900 0.009 0.000 1.145 213 G CA 1.353 46.459 45.100 0.010 0.000 0.791 213 G HN 0.466 nan 8.290 nan 0.000 0.530 214 M N 0.171 119.776 119.600 0.007 0.000 2.349 214 M HA 0.303 4.782 4.480 -0.003 0.000 0.266 214 M C 2.097 178.398 176.300 0.003 0.000 1.076 214 M CA 0.880 56.183 55.300 0.005 0.000 1.126 214 M CB -0.176 32.426 32.600 0.003 0.000 1.392 214 M HN 0.189 nan 8.290 nan 0.000 0.440 215 I N -1.391 119.181 120.570 0.003 0.000 2.286 215 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 215 I C 1.953 178.070 176.117 0.001 0.000 1.104 215 I CA 0.794 62.094 61.300 0.001 0.000 1.397 215 I CB -0.323 37.678 38.000 0.001 0.000 1.072 215 I HN 0.039 nan 8.210 nan 0.000 0.417 216 V N 0.892 120.807 119.914 0.002 0.000 2.358 216 V HA -0.266 3.853 4.120 -0.003 0.000 0.246 216 V C 2.493 178.587 176.094 0.000 0.000 1.047 216 V CA 1.684 63.985 62.300 0.001 0.000 1.035 216 V CB -0.617 31.207 31.823 0.002 0.000 0.658 216 V HN 0.379 nan 8.190 nan 0.000 0.452 217 K N -0.149 120.252 120.400 0.003 0.000 2.002 217 K HA -0.174 4.145 4.320 -0.003 0.000 0.209 217 K C 2.238 178.839 176.600 0.001 0.000 1.048 217 K CA 1.768 58.057 56.287 0.003 0.000 0.930 217 K CB -0.373 32.132 32.500 0.008 0.000 0.714 217 K HN 0.285 nan 8.250 nan 0.000 0.438 218 V N 1.814 121.728 119.914 0.000 0.000 2.343 218 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 218 V C 1.354 177.446 176.094 -0.002 0.000 1.051 218 V CA 2.188 64.487 62.300 -0.001 0.000 1.036 218 V CB -0.476 31.346 31.823 -0.001 0.000 0.654 218 V HN 0.424 nan 8.190 nan 0.000 0.451 219 N N 0.695 119.393 118.700 -0.003 0.000 2.188 219 N HA -0.041 4.697 4.740 -0.003 0.000 0.184 219 N C 1.779 177.286 175.510 -0.006 0.000 1.018 219 N CA 1.565 54.613 53.050 -0.004 0.000 0.858 219 N CB -0.556 37.929 38.487 -0.004 0.000 0.989 219 N HN 0.565 nan 8.380 nan 0.000 0.426 220 A N 0.593 123.410 122.820 -0.006 0.000 1.898 220 A HA 0.088 4.406 4.320 -0.003 0.000 0.216 220 A C 2.265 179.844 177.584 -0.008 0.000 1.181 220 A CA 1.711 53.743 52.037 -0.009 0.000 0.620 220 A CB -0.936 18.058 19.000 -0.009 0.000 0.819 220 A HN 0.298 nan 8.150 nan 0.000 0.442 221 A N -0.290 122.527 122.820 -0.006 0.000 1.898 221 A HA -0.007 4.311 4.320 -0.003 0.000 0.216 221 A C 2.146 179.727 177.584 -0.005 0.000 1.181 221 A CA 1.430 53.464 52.037 -0.005 0.000 0.620 221 A CB -0.589 18.410 19.000 -0.002 0.000 0.819 221 A HN 0.458 nan 8.150 nan 0.000 0.442 222 L N -0.483 120.737 121.223 -0.004 0.000 2.083 222 L HA -0.193 4.146 4.340 -0.003 0.000 0.209 222 L C 2.392 179.259 176.870 -0.005 0.000 1.083 222 L CA 1.611 56.448 54.840 -0.004 0.000 0.752 222 L CB -0.476 41.581 42.059 -0.003 0.000 0.899 222 L HN 0.428 nan 8.230 nan 0.000 0.433 223 D N 0.098 120.494 120.400 -0.007 0.000 2.117 223 D HA -0.176 4.463 4.640 -0.003 0.000 0.197 223 D C 2.152 178.447 176.300 -0.008 0.000 0.987 223 D CA 1.420 55.415 54.000 -0.008 0.000 0.829 223 D CB 0.155 40.949 40.800 -0.010 0.000 0.961 223 D HN 0.235 nan 8.370 nan 0.000 0.460 224 A N 0.547 123.361 122.820 -0.009 0.000 1.902 224 A HA 0.054 4.373 4.320 -0.003 0.000 0.217 224 A C 2.404 179.984 177.584 -0.007 0.000 1.181 224 A CA 2.276 54.307 52.037 -0.010 0.000 0.623 224 A CB -1.031 17.962 19.000 -0.011 0.000 0.818 224 A HN 0.317 nan 8.150 nan 0.000 0.443 225 A N 0.843 123.661 122.820 -0.005 0.000 1.902 225 A HA -0.184 4.135 4.320 -0.003 0.000 0.217 225 A C 2.215 179.797 177.584 -0.002 0.000 1.181 225 A CA 1.728 53.764 52.037 -0.002 0.000 0.623 225 A CB -0.520 18.479 19.000 -0.001 0.000 0.818 225 A HN 0.720 nan 8.150 nan 0.000 0.443 226 R N -1.288 119.210 120.500 -0.003 0.000 2.115 226 R HA -0.022 4.316 4.340 -0.003 0.000 0.226 226 R C 1.780 178.077 176.300 -0.004 0.000 1.100 226 R CA 1.736 57.834 56.100 -0.003 0.000 0.980 226 R CB -1.184 29.114 30.300 -0.003 0.000 0.875 226 R HN 0.290 nan 8.270 nan 0.000 0.445 227 T N 1.646 116.197 114.554 -0.005 0.000 2.857 227 T HA 0.087 4.435 4.350 -0.003 0.000 0.266 227 T C 1.742 176.439 174.700 -0.005 0.000 1.048 227 T CA 0.982 63.078 62.100 -0.006 0.000 1.139 227 T CB -0.016 68.847 68.868 -0.008 0.000 0.874 227 T HN 0.147 nan 8.240 nan 0.000 0.455 228 L N 0.019 121.240 121.223 -0.004 0.000 2.416 228 L HA 0.335 4.673 4.340 -0.003 0.000 0.216 228 L C 1.958 178.829 176.870 0.001 0.000 1.098 228 L CA 0.370 55.208 54.840 -0.002 0.000 0.840 228 L CB -0.405 41.652 42.059 -0.002 0.000 0.981 228 L HN 0.423 nan 8.230 nan 0.000 0.462 229 G N 1.196 109.996 108.800 0.001 0.000 2.160 229 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.251 229 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.251 229 G C 0.132 175.035 174.900 0.004 0.000 1.008 229 G CA 0.112 45.214 45.100 0.002 0.000 0.724 229 G HN 0.391 nan 8.290 nan 0.000 0.514 230 R N 0.065 120.568 120.500 0.004 0.000 2.744 230 R HA 0.560 4.899 4.340 -0.003 0.000 0.279 230 R C -2.466 173.838 176.300 0.006 0.000 0.977 230 R CA -1.913 54.191 56.100 0.007 0.000 0.906 230 R CB 2.337 32.642 30.300 0.009 0.000 1.197 230 R HN 0.103 nan 8.270 nan 0.000 0.463 231 P HA 0.040 nan 4.420 nan 0.000 0.269 231 P C -0.751 176.553 177.300 0.007 0.000 1.215 231 P CA -0.095 63.010 63.100 0.008 0.000 0.780 231 P CB 0.811 32.518 31.700 0.011 0.000 0.898 232 V N 2.261 122.177 119.914 0.005 0.000 2.588 232 V HA 0.285 4.403 4.120 -0.003 0.000 0.304 232 V C -0.177 175.920 176.094 0.005 0.000 1.042 232 V CA -0.565 61.737 62.300 0.003 0.000 0.877 232 V CB 2.032 33.854 31.823 -0.002 0.000 0.996 232 V HN 0.489 nan 8.190 nan 0.000 0.425 233 D N 3.749 124.154 120.400 0.008 0.000 2.168 233 D HA 0.560 5.198 4.640 -0.003 0.000 0.246 233 D C -0.494 175.813 176.300 0.011 0.000 1.050 233 D CA -0.092 53.915 54.000 0.012 0.000 0.857 233 D CB 2.616 43.429 40.800 0.022 0.000 1.169 233 D HN 0.341 nan 8.370 nan 0.000 0.453 234 I N 1.755 122.330 120.570 0.008 0.000 2.339 234 I HA 0.531 4.699 4.170 -0.003 0.000 0.290 234 I C 0.137 176.256 176.117 0.003 0.000 0.994 234 I CA -0.283 61.022 61.300 0.008 0.000 1.191 234 I CB 1.383 39.385 38.000 0.003 0.000 1.343 234 I HN 0.327 nan 8.210 nan 0.000 0.458 235 A N 4.346 127.169 122.820 0.006 0.000 2.583 235 A HA 0.736 5.054 4.320 -0.003 0.000 0.289 235 A C -0.912 176.645 177.584 -0.046 0.000 1.151 235 A CA -0.554 51.473 52.037 -0.016 0.000 0.695 235 A CB 1.899 20.901 19.000 0.002 0.000 1.290 235 A HN 0.488 nan 8.150 nan 0.000 0.419 236 S N 0.011 115.636 115.700 -0.124 0.000 2.585 236 S HA 0.478 4.947 4.470 -0.003 0.000 0.277 236 S C 0.448 174.909 174.600 -0.231 0.000 1.241 236 S CA -0.204 57.822 58.200 -0.291 0.000 1.041 236 S CB 0.320 63.256 63.200 -0.439 0.000 0.987 236 S HN 1.033 nan 8.310 nan 0.000 0.512 237 W N 4.936 126.162 121.300 -0.123 0.000 3.290 237 W HA 0.230 4.888 4.660 -0.003 0.000 0.287 237 W C 0.943 177.356 176.519 -0.176 0.000 1.288 237 W CA -0.504 56.769 57.345 -0.120 0.000 1.725 237 W CB -0.434 28.975 29.460 -0.084 0.000 1.103 237 W HN 0.658 nan 8.180 nan 0.000 0.670 238 R N 0.394 120.448 120.500 -0.744 0.000 2.090 238 R HA -0.053 4.286 4.340 -0.003 0.000 0.228 238 R C 0.015 176.074 176.300 -0.401 0.000 1.110 238 R CA 0.917 56.532 56.100 -0.808 0.000 0.973 238 R CB -0.337 29.192 30.300 -1.285 0.000 0.869 238 R HN 0.102 nan 8.270 nan 0.000 0.440 239 H N -0.395 118.607 119.070 -0.115 0.000 2.623 239 H HA 0.276 4.830 4.556 -0.003 0.000 0.299 239 H C 0.680 175.976 175.328 -0.054 0.000 1.052 239 H CA -0.497 55.508 56.048 -0.073 0.000 1.231 239 H CB 1.504 31.211 29.762 -0.092 0.000 1.389 239 H HN 0.125 nan 8.280 nan 0.000 0.469 240 A N 3.896 126.771 122.820 0.092 0.000 1.903 240 A HA -0.254 4.064 4.320 -0.003 0.000 0.219 240 A C 2.168 179.754 177.584 0.003 0.000 1.191 240 A CA 1.942 54.002 52.037 0.039 0.000 0.638 240 A CB -0.219 18.815 19.000 0.055 0.000 0.823 240 A HN 0.770 nan 8.150 nan 0.000 0.451 241 E N 0.271 120.479 120.200 0.015 0.000 2.338 241 E HA -0.228 4.120 4.350 -0.003 0.000 0.197 241 E C 1.533 178.113 176.600 -0.033 0.000 1.007 241 E CA 1.508 57.903 56.400 -0.009 0.000 0.849 241 E CB -0.530 29.164 29.700 -0.009 0.000 0.774 241 E HN 0.817 nan 8.360 nan 0.000 0.506 242 Q N 0.181 119.961 119.800 -0.034 0.000 2.424 242 Q HA 0.201 4.539 4.340 -0.003 0.000 0.204 242 Q C 2.362 178.260 176.000 -0.171 0.000 0.933 242 Q CA 0.058 55.821 55.803 -0.068 0.000 0.929 242 Q CB 0.181 28.901 28.738 -0.031 0.000 1.037 242 Q HN 0.281 nan 8.270 nan 0.000 0.511 243 L N 0.782 121.868 121.223 -0.229 0.000 2.017 243 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 243 L C -0.666 175.817 176.870 -0.646 0.000 1.073 243 L CA 1.308 55.826 54.840 -0.536 0.000 0.745 243 L CB -1.625 40.153 42.059 -0.470 0.000 0.894 243 L HN 0.138 nan 8.230 nan 0.000 0.432 244 P HA -0.188 nan 4.420 nan 0.000 0.215 244 P C 1.524 178.793 177.300 -0.053 0.000 1.157 244 P CA 1.921 64.944 63.100 -0.128 0.000 0.868 244 P CB -0.026 31.663 31.700 -0.018 0.000 0.788 245 A N -0.757 122.030 122.820 -0.054 0.000 1.933 245 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 245 A C 2.148 179.734 177.584 0.004 0.000 1.175 245 A CA 1.513 53.550 52.037 -0.000 0.000 0.628 245 A CB -1.699 17.295 19.000 -0.010 0.000 0.814 245 A HN 0.154 nan 8.150 nan 0.000 0.444 246 L N -0.547 120.625 121.223 -0.084 0.000 1.989 246 L HA -0.124 4.214 4.340 -0.003 0.000 0.211 246 L C 2.232 179.174 176.870 0.119 0.000 1.071 246 L CA 2.020 56.836 54.840 -0.041 0.000 0.749 246 L CB -0.874 41.096 42.059 -0.148 0.000 0.890 246 L HN 0.480 nan 8.230 nan 0.000 0.431 247 F N -0.789 119.150 119.950 -0.019 0.000 2.451 247 F HA -0.170 4.356 4.527 -0.003 0.000 0.299 247 F C 2.275 178.117 175.800 0.070 0.000 1.101 247 F CA 0.812 58.766 58.000 -0.077 0.000 1.436 247 F CB -0.400 38.493 39.000 -0.177 0.000 1.074 247 F HN 0.383 nan 8.300 nan 0.000 0.553 248 N N -0.305 118.579 118.700 0.306 0.000 2.412 248 N HA 0.047 4.785 4.740 -0.003 0.000 0.184 248 N C 1.383 177.012 175.510 0.198 0.000 1.101 248 N CA 0.709 53.939 53.050 0.300 0.000 0.881 248 N CB 0.338 38.986 38.487 0.269 0.000 0.969 248 N HN 0.341 nan 8.380 nan 0.000 0.459 249 G N 0.722 109.610 108.800 0.146 0.000 2.205 249 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.180 249 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.180 249 G C 0.041 174.982 174.900 0.068 0.000 1.004 249 G CA -0.293 44.867 45.100 0.101 0.000 0.670 249 G HN 0.235 nan 8.290 nan 0.000 0.496 250 M N 2.645 122.281 119.600 0.060 0.000 2.245 250 M HA 0.361 4.839 4.480 -0.003 0.000 0.344 250 M C -1.959 174.356 176.300 0.026 0.000 1.170 250 M CA -1.054 54.267 55.300 0.036 0.000 1.135 250 M CB 0.707 33.324 32.600 0.028 0.000 1.574 250 M HN 0.058 nan 8.290 nan 0.000 0.452 251 P HA 0.158 nan 4.420 nan 0.000 0.284 251 P C -0.575 176.728 177.300 0.004 0.000 1.343 251 P CA -0.237 62.870 63.100 0.012 0.000 0.826 251 P CB 0.607 32.314 31.700 0.010 0.000 0.956 252 M N 1.779 121.379 119.600 0.001 0.000 2.337 252 M HA 0.297 4.776 4.480 -0.003 0.000 0.256 252 M C 1.141 177.435 176.300 -0.010 0.000 1.075 252 M CA 0.123 55.418 55.300 -0.008 0.000 1.024 252 M CB -0.086 32.504 32.600 -0.017 0.000 1.429 252 M HN 0.415 nan 8.290 nan 0.000 0.497 253 G N -0.554 108.242 108.800 -0.008 0.000 3.420 253 G HA2 0.347 4.305 3.960 -0.003 0.000 0.183 253 G HA3 0.347 4.305 3.960 -0.003 0.000 0.183 253 G C -0.965 173.930 174.900 -0.008 0.000 1.315 253 G CA -0.137 44.956 45.100 -0.013 0.000 0.958 253 G HN 0.126 nan 8.290 nan 0.000 0.745 254 T N 1.054 115.605 114.554 -0.006 0.000 2.772 254 T HA 0.554 4.902 4.350 -0.003 0.000 0.288 254 T C -0.298 174.402 174.700 0.001 0.000 0.994 254 T CA -0.315 61.783 62.100 -0.003 0.000 0.951 254 T CB 1.687 70.552 68.868 -0.005 0.000 0.933 254 T HN 0.433 nan 8.240 nan 0.000 0.447 255 R N 3.978 124.479 120.500 0.003 0.000 2.207 255 R HA 0.382 4.720 4.340 -0.003 0.000 0.334 255 R C -0.434 175.868 176.300 0.003 0.000 1.013 255 R CA -0.628 55.475 56.100 0.005 0.000 0.858 255 R CB 0.216 30.521 30.300 0.007 0.000 1.094 255 R HN 0.450 nan 8.270 nan 0.000 0.457 256 I N 6.951 127.523 120.570 0.003 0.000 2.325 256 I HA 0.191 4.360 4.170 -0.003 0.000 0.291 256 I C -0.082 176.037 176.117 0.002 0.000 1.019 256 I CA -0.437 60.864 61.300 0.002 0.000 1.302 256 I CB 0.932 38.932 38.000 0.001 0.000 1.401 256 I HN 0.594 nan 8.210 nan 0.000 0.485 257 L N 5.846 127.070 121.223 0.002 0.000 2.307 257 L HA 0.739 5.078 4.340 -0.003 0.000 0.284 257 L C 0.372 177.243 176.870 0.001 0.000 1.023 257 L CA -0.445 54.396 54.840 0.002 0.000 0.810 257 L CB 1.686 43.747 42.059 0.003 0.000 1.231 257 L HN 0.694 nan 8.230 nan 0.000 0.423 258 A N 0.000 122.821 122.820 0.001 0.000 2.254 258 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 258 A CA 0.000 52.037 52.037 0.000 0.000 0.836 258 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486