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 3mue_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMLIIETLPL LRQHIRRLRQ EGKRVALVPT MGNLHDGHMK LVDEAKARAD DATA SEQUENCE VVIVSIFVNP MQFDRPDDLV RYPRTLQEDC EKLNKRKVDY VFAPAVEEIY DATA SEQUENCE PHGLEGQTYV DVPGLSTMLE GASRPGHFRG VSTIVSKLFN LIQPDIACFG DATA SEQUENCE EKDFQQLALI RKMVADMSYD IEIVGVPIIR AKDGLALSSR NAYLTAEQRK DATA SEQUENCE IAPGLYNVMN SIAEKLIAGN RELQEIIAIA EQELNEKGFR ADDIQIRDAD DATA SEQUENCE TLLELTETSK RAVILAAAWL GQARLIDNQS VTL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.514 177.584 -0.117 0.000 1.274 0 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 0 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 1 M N 0.414 119.947 119.600 -0.113 0.000 2.762 1 M HA 0.784 5.269 4.480 0.007 0.000 0.306 1 M C -1.743 174.467 176.300 -0.150 0.000 1.223 1 M CA -0.839 54.365 55.300 -0.160 0.000 0.896 1 M CB 1.739 34.271 32.600 -0.113 0.000 1.684 1 M HN 0.710 nan 8.290 nan 0.000 0.491 2 L N 3.173 124.287 121.223 -0.182 0.000 2.470 2 L HA 0.514 4.858 4.340 0.007 0.000 0.268 2 L C -1.779 175.087 176.870 -0.007 0.000 0.964 2 L CA -0.691 54.090 54.840 -0.099 0.000 0.839 2 L CB 2.104 44.077 42.059 -0.142 0.000 1.276 2 L HN 0.697 nan 8.230 nan 0.000 0.403 3 I N 4.935 125.520 120.570 0.026 0.000 2.392 3 I HA 0.453 4.627 4.170 0.007 0.000 0.295 3 I C -0.052 176.123 176.117 0.096 0.000 0.985 3 I CA -0.014 61.322 61.300 0.060 0.000 1.221 3 I CB 1.655 39.675 38.000 0.034 0.000 1.366 3 I HN 0.319 nan 8.210 nan 0.000 0.467 4 I N 5.327 125.988 120.570 0.151 0.000 2.498 4 I HA 0.357 4.531 4.170 0.007 0.000 0.290 4 I C 0.219 176.465 176.117 0.216 0.000 1.032 4 I CA -0.313 61.105 61.300 0.197 0.000 1.073 4 I CB 1.910 40.054 38.000 0.240 0.000 1.251 4 I HN 0.639 nan 8.210 nan 0.000 0.426 5 E N 2.099 122.385 120.200 0.143 0.000 2.539 5 E HA 0.067 4.421 4.350 0.007 0.000 0.215 5 E C 0.222 176.888 176.600 0.109 0.000 0.965 5 E CA 0.040 56.473 56.400 0.055 0.000 1.019 5 E CB 1.050 30.759 29.700 0.015 0.000 1.059 5 E HN 0.707 nan 8.360 nan 0.000 0.496 6 T N -2.358 112.307 114.554 0.185 0.000 2.908 6 T HA 0.369 4.723 4.350 0.007 0.000 0.290 6 T C 0.943 175.731 174.700 0.148 0.000 1.034 6 T CA -0.761 61.424 62.100 0.142 0.000 1.010 6 T CB 1.482 70.394 68.868 0.073 0.000 1.068 6 T HN -0.068 nan 8.240 nan 0.000 0.481 7 L N 1.679 122.951 121.223 0.082 0.000 2.027 7 L HA 0.090 4.434 4.340 0.007 0.000 0.206 7 L C -0.616 176.232 176.870 -0.037 0.000 1.074 7 L CA 1.020 55.860 54.840 -0.001 0.000 0.745 7 L CB -1.526 40.522 42.059 -0.017 0.000 0.898 7 L HN 0.522 nan 8.230 nan 0.000 0.433 8 P HA -0.190 nan 4.420 nan 0.000 0.215 8 P C 1.751 179.037 177.300 -0.024 0.000 1.153 8 P CA 1.069 64.155 63.100 -0.022 0.000 0.853 8 P CB -0.005 31.689 31.700 -0.009 0.000 0.788 9 L N -0.660 120.568 121.223 0.007 0.000 2.083 9 L HA -0.110 4.234 4.340 0.007 0.000 0.209 9 L C 2.103 178.993 176.870 0.034 0.000 1.083 9 L CA 1.713 56.575 54.840 0.037 0.000 0.752 9 L CB -1.754 40.362 42.059 0.094 0.000 0.899 9 L HN -0.130 nan 8.230 nan 0.000 0.433 10 L N -0.372 120.831 121.223 -0.034 0.000 2.046 10 L HA -0.157 4.187 4.340 0.007 0.000 0.208 10 L C 2.669 179.453 176.870 -0.143 0.000 1.077 10 L CA 1.615 56.367 54.840 -0.147 0.000 0.747 10 L CB -0.700 41.120 42.059 -0.398 0.000 0.896 10 L HN 0.225 nan 8.230 nan 0.000 0.432 11 R N -0.572 119.852 120.500 -0.127 0.000 2.120 11 R HA -0.189 4.155 4.340 0.007 0.000 0.234 11 R C 2.239 178.482 176.300 -0.095 0.000 1.123 11 R CA 1.596 57.631 56.100 -0.109 0.000 0.975 11 R CB -0.421 29.827 30.300 -0.087 0.000 0.866 11 R HN 0.631 nan 8.270 nan 0.000 0.446 12 Q N -0.569 119.174 119.800 -0.095 0.000 2.119 12 Q HA -0.155 4.189 4.340 0.007 0.000 0.201 12 Q C 1.750 177.639 176.000 -0.185 0.000 0.972 12 Q CA 1.186 56.905 55.803 -0.140 0.000 0.847 12 Q CB 0.090 28.727 28.738 -0.168 0.000 0.903 12 Q HN 0.462 nan 8.270 nan 0.000 0.433 13 H N -0.149 118.845 119.070 -0.126 0.000 2.403 13 H HA -0.068 4.492 4.556 0.007 0.000 0.298 13 H C 2.167 177.369 175.328 -0.211 0.000 1.059 13 H CA 1.074 57.018 56.048 -0.174 0.000 1.363 13 H CB 0.292 29.884 29.762 -0.284 0.000 1.410 13 H HN 0.267 nan 8.280 nan 0.000 0.528 14 I N 1.143 121.652 120.570 -0.103 0.000 2.099 14 I HA -0.284 3.890 4.170 0.007 0.000 0.239 14 I C 2.522 178.591 176.117 -0.080 0.000 1.066 14 I CA 1.194 62.422 61.300 -0.120 0.000 1.324 14 I CB -0.959 36.965 38.000 -0.127 0.000 1.037 14 I HN 0.188 nan 8.210 nan 0.000 0.401 15 R N -0.019 120.437 120.500 -0.074 0.000 2.133 15 R HA -0.239 4.105 4.340 0.007 0.000 0.247 15 R C 2.392 178.662 176.300 -0.049 0.000 1.151 15 R CA 1.839 57.904 56.100 -0.058 0.000 0.971 15 R CB -0.438 29.825 30.300 -0.060 0.000 0.866 15 R HN 0.397 nan 8.270 nan 0.000 0.447 16 R N 1.071 121.538 120.500 -0.054 0.000 2.057 16 R HA -0.087 4.258 4.340 0.007 0.000 0.229 16 R C 2.297 178.593 176.300 -0.008 0.000 1.136 16 R CA 1.157 57.237 56.100 -0.034 0.000 0.952 16 R CB -0.302 29.973 30.300 -0.043 0.000 0.848 16 R HN 0.125 nan 8.270 nan 0.000 0.430 17 L N 0.857 122.077 121.223 -0.004 0.000 1.990 17 L HA -0.241 4.103 4.340 0.007 0.000 0.213 17 L C 2.803 179.668 176.870 -0.009 0.000 1.072 17 L CA 1.642 56.484 54.840 0.004 0.000 0.755 17 L CB -0.610 41.434 42.059 -0.026 0.000 0.889 17 L HN 0.252 nan 8.230 nan 0.000 0.432 18 R N -0.216 120.269 120.500 -0.025 0.000 2.103 18 R HA -0.233 4.111 4.340 0.007 0.000 0.242 18 R C 2.158 178.449 176.300 -0.015 0.000 1.142 18 R CA 1.453 57.539 56.100 -0.023 0.000 0.960 18 R CB -0.773 29.509 30.300 -0.030 0.000 0.858 18 R HN 0.485 nan 8.270 nan 0.000 0.439 19 Q N 1.368 121.159 119.800 -0.015 0.000 2.297 19 Q HA -0.117 4.227 4.340 0.007 0.000 0.204 19 Q C 1.075 177.072 176.000 -0.004 0.000 0.962 19 Q CA 1.235 57.031 55.803 -0.011 0.000 0.879 19 Q CB 0.211 28.940 28.738 -0.015 0.000 0.947 19 Q HN 0.501 nan 8.270 nan 0.000 0.462 20 E N -0.886 119.315 120.200 0.002 0.000 2.502 20 E HA 0.068 4.422 4.350 0.007 0.000 0.194 20 E C 0.662 177.266 176.600 0.007 0.000 1.062 20 E CA 0.371 56.776 56.400 0.008 0.000 0.867 20 E CB 0.111 29.823 29.700 0.020 0.000 0.888 20 E HN 0.506 nan 8.360 nan 0.000 0.510 21 G N 2.530 111.331 108.800 0.002 0.000 2.221 21 G HA2 -0.323 3.641 3.960 0.007 0.000 0.265 21 G HA3 -0.323 3.641 3.960 0.007 0.000 0.265 21 G C -0.075 174.828 174.900 0.005 0.000 1.041 21 G CA 0.421 45.522 45.100 0.001 0.000 0.807 21 G HN 0.156 nan 8.290 nan 0.000 0.502 22 K N -0.200 120.205 120.400 0.008 0.000 2.143 22 K HA 0.466 4.790 4.320 0.007 0.000 0.272 22 K C 0.793 177.397 176.600 0.007 0.000 1.001 22 K CA -0.756 55.539 56.287 0.014 0.000 0.915 22 K CB 1.021 33.538 32.500 0.029 0.000 1.047 22 K HN 0.243 nan 8.250 nan 0.000 0.458 23 R N 1.422 121.927 120.500 0.007 0.000 2.298 23 R HA 0.209 4.553 4.340 0.007 0.000 0.310 23 R C -0.624 175.680 176.300 0.005 0.000 1.068 23 R CA -0.411 55.690 56.100 0.001 0.000 0.957 23 R CB 0.733 31.034 30.300 0.001 0.000 1.003 23 R HN 0.228 nan 8.270 nan 0.000 0.454 24 V N 2.507 122.418 119.914 -0.006 0.000 2.417 24 V HA 0.547 4.671 4.120 0.007 0.000 0.291 24 V C -0.115 175.972 176.094 -0.012 0.000 1.024 24 V CA -0.841 61.457 62.300 -0.004 0.000 0.861 24 V CB 1.685 33.493 31.823 -0.025 0.000 0.985 24 V HN 0.890 nan 8.190 nan 0.000 0.436 25 A N 4.961 127.782 122.820 0.002 0.000 2.318 25 A HA 0.853 5.177 4.320 0.007 0.000 0.324 25 A C -1.003 176.582 177.584 0.001 0.000 1.170 25 A CA -0.495 51.539 52.037 -0.006 0.000 0.810 25 A CB 1.219 20.218 19.000 -0.001 0.000 1.198 25 A HN 0.800 nan 8.150 nan 0.000 0.484 26 L N 3.091 124.310 121.223 -0.006 0.000 2.322 26 L HA 0.738 5.082 4.340 0.007 0.000 0.279 26 L C -0.876 175.969 176.870 -0.043 0.000 1.036 26 L CA -0.191 54.654 54.840 0.008 0.000 0.807 26 L CB 1.901 43.995 42.059 0.058 0.000 1.226 26 L HN 0.363 nan 8.230 nan 0.000 0.433 27 V N 6.375 126.260 119.914 -0.048 0.000 2.385 27 V HA 0.425 4.549 4.120 0.007 0.000 0.277 27 V C -2.318 173.722 176.094 -0.091 0.000 1.012 27 V CA -1.062 61.167 62.300 -0.119 0.000 0.832 27 V CB 1.199 32.987 31.823 -0.058 0.000 1.028 27 V HN 0.730 nan 8.190 nan 0.000 0.436 28 P HA 0.491 nan 4.420 nan 0.000 0.285 28 P C -0.365 176.937 177.300 0.004 0.000 1.259 28 P CA 0.128 63.208 63.100 -0.034 0.000 0.794 28 P CB 1.706 33.404 31.700 -0.003 0.000 0.940 29 T N -1.110 113.474 114.554 0.051 0.000 2.816 29 T HA 0.539 4.893 4.350 0.007 0.000 0.299 29 T C 0.113 174.849 174.700 0.060 0.000 1.230 29 T CA -0.795 61.337 62.100 0.054 0.000 1.007 29 T CB 1.148 69.989 68.868 -0.046 0.000 1.289 29 T HN 0.217 nan 8.240 nan 0.000 0.508 30 M N 1.528 121.166 119.600 0.063 0.000 2.778 30 M HA 0.433 4.917 4.480 0.007 0.000 0.359 30 M C 1.020 177.384 176.300 0.106 0.000 1.216 30 M CA 0.205 55.546 55.300 0.068 0.000 0.935 30 M CB -0.083 32.534 32.600 0.029 0.000 1.330 30 M HN 1.307 nan 8.290 nan 0.000 0.516 31 G N 1.635 110.431 108.800 -0.007 0.000 2.697 31 G HA2 -0.333 3.631 3.960 0.007 0.000 0.240 31 G HA3 -0.333 3.631 3.960 0.007 0.000 0.240 31 G C 0.005 174.873 174.900 -0.053 0.000 1.346 31 G CA -0.032 45.044 45.100 -0.040 0.000 0.887 31 G HN 0.828 nan 8.290 nan 0.000 0.569 32 N N -1.684 116.991 118.700 -0.042 0.000 2.671 32 N HA -0.129 4.615 4.740 0.007 0.000 0.261 32 N C 0.041 175.502 175.510 -0.081 0.000 1.053 32 N CA 1.356 54.382 53.050 -0.040 0.000 0.732 32 N CB -1.265 37.197 38.487 -0.041 0.000 0.887 32 N HN 0.965 nan 8.380 nan 0.000 0.546 33 L N 1.270 122.401 121.223 -0.153 0.000 2.399 33 L HA 0.520 4.864 4.340 0.007 0.000 0.266 33 L C 1.123 178.018 176.870 0.041 0.000 1.114 33 L CA -0.663 54.019 54.840 -0.264 0.000 0.804 33 L CB 1.070 42.961 42.059 -0.280 0.000 1.146 33 L HN 0.641 nan 8.230 nan 0.000 0.451 34 H N -1.889 117.357 119.070 0.293 0.000 3.448 34 H HA 0.369 4.930 4.556 0.008 0.000 0.311 34 H C -0.491 174.931 175.328 0.157 0.000 1.666 34 H CA -0.907 55.245 56.048 0.173 0.000 1.221 34 H CB 0.272 30.110 29.762 0.126 0.000 1.749 34 H HN 0.372 nan 8.280 nan 0.000 0.659 35 D N -0.443 120.172 120.400 0.358 0.000 2.317 35 D HA 0.034 4.678 4.640 0.007 0.000 0.211 35 D C 2.090 178.471 176.300 0.135 0.000 0.966 35 D CA 1.125 55.230 54.000 0.176 0.000 0.876 35 D CB -0.712 40.153 40.800 0.108 0.000 0.927 35 D HN 0.745 nan 8.370 nan 0.000 0.519 36 G N 0.616 109.559 108.800 0.237 0.000 2.421 36 G HA2 -0.282 3.682 3.960 0.007 0.000 0.216 36 G HA3 -0.282 3.682 3.960 0.007 0.000 0.216 36 G C 1.251 176.025 174.900 -0.209 0.000 1.171 36 G CA 0.791 45.879 45.100 -0.020 0.000 0.775 36 G HN 0.361 nan 8.290 nan 0.000 0.543 37 H N -0.278 118.702 119.070 -0.151 0.000 2.357 37 H HA 0.061 4.621 4.556 0.006 0.000 0.301 37 H C 2.686 177.978 175.328 -0.059 0.000 1.082 37 H CA 1.371 57.341 56.048 -0.131 0.000 1.342 37 H CB -0.050 29.590 29.762 -0.204 0.000 1.389 37 H HN 0.152 nan 8.280 nan 0.000 0.511 38 M N 0.562 120.204 119.600 0.069 0.000 2.358 38 M HA -0.130 4.354 4.480 0.007 0.000 0.264 38 M C 2.062 178.377 176.300 0.025 0.000 1.064 38 M CA 1.267 56.594 55.300 0.045 0.000 1.093 38 M CB -0.494 32.132 32.600 0.043 0.000 1.401 38 M HN 0.265 nan 8.290 nan 0.000 0.440 39 K N 0.712 121.121 120.400 0.015 0.000 2.137 39 K HA -0.009 4.315 4.320 0.007 0.000 0.202 39 K C 1.947 178.550 176.600 0.004 0.000 1.052 39 K CA 0.491 56.783 56.287 0.008 0.000 0.961 39 K CB 0.119 32.621 32.500 0.004 0.000 0.741 39 K HN 0.249 nan 8.250 nan 0.000 0.452 40 L N 0.691 121.913 121.223 -0.003 0.000 2.042 40 L HA -0.197 4.147 4.340 0.007 0.000 0.210 40 L C 2.357 179.227 176.870 -0.001 0.000 1.076 40 L CA 0.998 55.834 54.840 -0.006 0.000 0.749 40 L CB -0.603 41.447 42.059 -0.016 0.000 0.893 40 L HN 0.020 nan 8.230 nan 0.000 0.432 41 V N -0.137 119.783 119.914 0.010 0.000 2.295 41 V HA -0.292 3.832 4.120 0.007 0.000 0.246 41 V C 2.215 178.313 176.094 0.007 0.000 1.049 41 V CA 1.975 64.281 62.300 0.009 0.000 1.024 41 V CB -0.559 31.273 31.823 0.015 0.000 0.648 41 V HN 0.423 nan 8.190 nan 0.000 0.447 42 D N -0.226 120.179 120.400 0.009 0.000 2.116 42 D HA -0.177 4.467 4.640 0.007 0.000 0.193 42 D C 2.275 178.579 176.300 0.008 0.000 0.998 42 D CA 1.278 55.282 54.000 0.008 0.000 0.836 42 D CB -0.223 40.582 40.800 0.009 0.000 0.951 42 D HN 0.423 nan 8.370 nan 0.000 0.449 43 E N 0.391 120.596 120.200 0.008 0.000 2.106 43 E HA -0.093 4.261 4.350 0.007 0.000 0.192 43 E C 2.064 178.669 176.600 0.008 0.000 0.984 43 E CA 0.741 57.148 56.400 0.010 0.000 0.806 43 E CB -0.185 29.523 29.700 0.014 0.000 0.750 43 E HN 0.222 nan 8.360 nan 0.000 0.458 44 A N 2.050 124.873 122.820 0.004 0.000 1.845 44 A HA -0.205 4.119 4.320 0.007 0.000 0.215 44 A C 2.083 179.671 177.584 0.007 0.000 1.195 44 A CA 1.576 53.615 52.037 0.003 0.000 0.616 44 A CB -0.439 18.560 19.000 -0.001 0.000 0.832 44 A HN 0.088 nan 8.150 nan 0.000 0.443 45 K N -0.393 120.011 120.400 0.007 0.000 2.160 45 K HA -0.179 4.145 4.320 0.007 0.000 0.206 45 K C 2.118 178.722 176.600 0.007 0.000 1.047 45 K CA 1.245 57.536 56.287 0.007 0.000 0.930 45 K CB -0.350 32.152 32.500 0.004 0.000 0.720 45 K HN 0.491 nan 8.250 nan 0.000 0.450 46 A N 0.960 123.784 122.820 0.007 0.000 2.014 46 A HA -0.081 4.243 4.320 0.007 0.000 0.218 46 A C 1.673 179.262 177.584 0.008 0.000 1.163 46 A CA 0.940 52.981 52.037 0.008 0.000 0.652 46 A CB -0.019 18.986 19.000 0.008 0.000 0.808 46 A HN 0.210 nan 8.150 nan 0.000 0.449 47 R N -1.447 119.058 120.500 0.008 0.000 2.543 47 R HA 0.558 4.902 4.340 0.007 0.000 0.323 47 R C -0.090 176.214 176.300 0.007 0.000 1.002 47 R CA 0.585 56.690 56.100 0.008 0.000 1.106 47 R CB 0.728 31.034 30.300 0.010 0.000 1.280 47 R HN 0.417 nan 8.270 nan 0.000 0.549 48 A N -0.496 122.329 122.820 0.008 0.000 2.599 48 A HA 0.299 4.623 4.320 0.007 0.000 0.290 48 A C -0.718 176.874 177.584 0.013 0.000 1.101 48 A CA -0.779 51.264 52.037 0.009 0.000 0.674 48 A CB 1.087 20.091 19.000 0.008 0.000 1.277 48 A HN -0.016 nan 8.150 nan 0.000 0.419 49 D N -0.646 119.765 120.400 0.017 0.000 2.162 49 D HA 0.123 4.767 4.640 0.007 0.000 0.203 49 D C 0.334 176.654 176.300 0.034 0.000 0.967 49 D CA 1.740 55.754 54.000 0.023 0.000 0.840 49 D CB 0.325 41.140 40.800 0.025 0.000 0.972 49 D HN 0.243 nan 8.370 nan 0.000 0.482 50 V N 0.705 120.647 119.914 0.047 0.000 2.876 50 V HA 0.362 4.486 4.120 0.007 0.000 0.312 50 V C -0.302 175.837 176.094 0.074 0.000 1.085 50 V CA -0.845 61.502 62.300 0.079 0.000 0.945 50 V CB 3.087 34.996 31.823 0.144 0.000 1.017 50 V HN -0.285 nan 8.190 nan 0.000 0.428 51 V N 4.798 124.764 119.914 0.086 0.000 2.487 51 V HA 0.554 4.678 4.120 0.007 0.000 0.298 51 V C -0.496 175.668 176.094 0.117 0.000 1.028 51 V CA -0.397 61.945 62.300 0.070 0.000 0.860 51 V CB 1.884 33.728 31.823 0.035 0.000 0.991 51 V HN 0.654 nan 8.190 nan 0.000 0.427 52 I N 4.829 125.458 120.570 0.097 0.000 2.406 52 I HA 0.503 4.677 4.170 0.007 0.000 0.290 52 I C -0.721 175.446 176.117 0.084 0.000 0.999 52 I CA -0.832 60.541 61.300 0.121 0.000 1.124 52 I CB 2.100 40.141 38.000 0.068 0.000 1.289 52 I HN 0.247 nan 8.210 nan 0.000 0.441 53 V N 5.106 125.076 119.914 0.094 0.000 2.384 53 V HA 0.289 4.413 4.120 0.007 0.000 0.287 53 V C 0.185 176.341 176.094 0.103 0.000 1.020 53 V CA -0.508 61.833 62.300 0.068 0.000 0.850 53 V CB 1.875 33.719 31.823 0.036 0.000 0.987 53 V HN 0.870 nan 8.190 nan 0.000 0.436 54 S N 6.034 121.799 115.700 0.109 0.000 2.480 54 S HA 0.732 5.206 4.470 0.007 0.000 0.286 54 S C -0.631 174.009 174.600 0.067 0.000 1.180 54 S CA -0.617 57.667 58.200 0.141 0.000 1.075 54 S CB 1.032 64.369 63.200 0.229 0.000 0.996 54 S HN 0.511 nan 8.310 nan 0.000 0.487 55 I N 3.718 124.301 120.570 0.022 0.000 2.355 55 I HA 0.516 4.690 4.170 0.007 0.000 0.288 55 I C -1.222 174.951 176.117 0.094 0.000 0.999 55 I CA -0.521 60.795 61.300 0.027 0.000 1.163 55 I CB 1.060 39.054 38.000 -0.010 0.000 1.316 55 I HN 0.707 nan 8.210 nan 0.000 0.454 56 F N 6.773 126.672 119.950 -0.086 0.000 3.055 56 F HA 0.297 4.828 4.527 0.007 0.000 0.358 56 F C -0.871 174.903 175.800 -0.044 0.000 1.262 56 F CA -0.666 57.276 58.000 -0.097 0.000 1.172 56 F CB 1.085 40.008 39.000 -0.128 0.000 1.503 56 F HN 0.021 nan 8.300 nan 0.000 0.621 57 V N 4.872 124.462 119.914 -0.540 0.000 2.390 57 V HA 0.038 4.162 4.120 0.007 0.000 0.260 57 V C 0.266 175.825 176.094 -0.893 0.000 1.043 57 V CA -0.129 61.837 62.300 -0.556 0.000 1.047 57 V CB -0.090 31.471 31.823 -0.438 0.000 1.066 57 V HN 0.652 nan 8.190 nan 0.000 0.481 58 N N 7.906 126.311 118.700 -0.491 0.000 2.415 58 N HA 0.252 4.996 4.740 0.007 0.000 0.246 58 N C -1.473 174.042 175.510 0.009 0.000 1.078 58 N CA -2.000 50.917 53.050 -0.221 0.000 0.942 58 N CB 1.580 40.166 38.487 0.166 0.000 1.140 58 N HN 0.169 nan 8.380 nan 0.000 0.501 59 P HA -0.223 nan 4.420 nan 0.000 0.216 59 P C 1.435 178.783 177.300 0.080 0.000 1.154 59 P CA 1.379 64.422 63.100 -0.094 0.000 0.865 59 P CB 0.048 31.694 31.700 -0.090 0.000 0.789 60 M N -0.188 119.448 119.600 0.060 0.000 2.446 60 M HA -0.181 4.303 4.480 0.007 0.000 0.263 60 M C 1.162 177.506 176.300 0.072 0.000 1.066 60 M CA 1.556 56.864 55.300 0.014 0.000 1.087 60 M CB -0.404 32.175 32.600 -0.033 0.000 1.406 60 M HN -0.029 nan 8.290 nan 0.000 0.459 61 Q N -0.633 119.262 119.800 0.159 0.000 2.225 61 Q HA 0.198 4.542 4.340 0.007 0.000 0.259 61 Q C -1.180 174.840 176.000 0.034 0.000 0.872 61 Q CA -0.325 55.521 55.803 0.071 0.000 1.042 61 Q CB -0.067 28.639 28.738 -0.054 0.000 1.142 61 Q HN 0.308 nan 8.270 nan 0.000 0.463 62 F N 2.015 121.954 119.950 -0.018 0.000 2.460 62 F HA 0.243 4.773 4.527 0.006 0.000 0.341 62 F C 0.123 175.883 175.800 -0.066 0.000 1.130 62 F CA -1.149 56.816 58.000 -0.059 0.000 0.962 62 F CB 1.751 40.699 39.000 -0.087 0.000 1.171 62 F HN 0.047 nan 8.300 nan 0.000 0.436 63 D N 1.326 121.727 120.400 0.003 0.000 2.106 63 D HA -0.057 4.587 4.640 0.007 0.000 0.203 63 D C 0.448 176.757 176.300 0.015 0.000 0.977 63 D CA 0.914 54.904 54.000 -0.017 0.000 0.844 63 D CB -0.205 40.543 40.800 -0.086 0.000 1.002 63 D HN 0.303 nan 8.370 nan 0.000 0.461 64 R N 1.178 121.691 120.500 0.023 0.000 2.248 64 R HA 0.222 4.566 4.340 0.007 0.000 0.337 64 R C -1.816 174.532 176.300 0.081 0.000 1.085 64 R CA -1.099 55.024 56.100 0.039 0.000 0.934 64 R CB 1.038 31.354 30.300 0.027 0.000 1.034 64 R HN 0.129 nan 8.270 nan 0.000 0.465 65 P HA -0.116 nan 4.420 nan 0.000 0.222 65 P C 0.675 177.972 177.300 -0.005 0.000 1.153 65 P CA 0.805 63.914 63.100 0.015 0.000 0.798 65 P CB 0.287 31.982 31.700 -0.007 0.000 0.796 66 D N -0.202 120.205 120.400 0.011 0.000 2.178 66 D HA -0.186 4.458 4.640 0.007 0.000 0.201 66 D C 1.527 177.845 176.300 0.030 0.000 0.980 66 D CA 1.068 55.073 54.000 0.009 0.000 0.842 66 D CB -0.701 40.106 40.800 0.012 0.000 0.948 66 D HN -0.075 nan 8.370 nan 0.000 0.472 67 D N -0.492 119.953 120.400 0.074 0.000 2.221 67 D HA -0.146 4.498 4.640 0.007 0.000 0.204 67 D C 1.885 178.277 176.300 0.154 0.000 0.982 67 D CA 0.345 54.434 54.000 0.149 0.000 0.857 67 D CB -0.083 40.850 40.800 0.221 0.000 0.934 67 D HN 0.266 nan 8.370 nan 0.000 0.475 68 L N -0.220 120.990 121.223 -0.021 0.000 2.446 68 L HA 0.003 4.347 4.340 0.007 0.000 0.219 68 L C 2.011 178.748 176.870 -0.221 0.000 1.116 68 L CA 0.505 55.123 54.840 -0.371 0.000 0.844 68 L CB 0.203 41.864 42.059 -0.663 0.000 0.970 68 L HN -0.054 nan 8.230 nan 0.000 0.457 69 V N -2.910 116.949 119.914 -0.093 0.000 2.649 69 V HA 0.013 4.137 4.120 0.007 0.000 0.248 69 V C 2.021 178.110 176.094 -0.008 0.000 1.054 69 V CA 0.856 63.121 62.300 -0.058 0.000 1.073 69 V CB -0.904 30.894 31.823 -0.042 0.000 0.699 69 V HN 0.336 nan 8.190 nan 0.000 0.463 70 R N -0.848 119.666 120.500 0.024 0.000 2.363 70 R HA 0.250 4.594 4.340 0.007 0.000 0.236 70 R C -0.129 176.210 176.300 0.066 0.000 0.966 70 R CA -0.249 55.873 56.100 0.035 0.000 1.100 70 R CB -0.289 30.031 30.300 0.034 0.000 1.125 70 R HN 0.599 nan 8.270 nan 0.000 0.514 71 Y N 2.139 122.426 120.300 -0.022 0.000 2.316 71 Y HA 0.213 4.769 4.550 0.008 0.000 0.331 71 Y C -2.019 173.876 175.900 -0.009 0.000 1.083 71 Y CA -2.907 55.200 58.100 0.011 0.000 1.206 71 Y CB 0.727 39.191 38.460 0.007 0.000 1.195 71 Y HN -0.030 nan 8.280 nan 0.000 0.497 72 P HA 0.133 nan 4.420 nan 0.000 0.267 72 P C -1.247 176.039 177.300 -0.022 0.000 1.200 72 P CA 0.127 63.121 63.100 -0.177 0.000 0.772 72 P CB 0.562 32.102 31.700 -0.266 0.000 0.855 73 R N 1.001 121.496 120.500 -0.009 0.000 2.476 73 R HA 0.577 4.921 4.340 0.007 0.000 0.305 73 R C -0.165 176.131 176.300 -0.007 0.000 0.965 73 R CA -0.307 55.800 56.100 0.011 0.000 0.867 73 R CB 0.986 31.292 30.300 0.009 0.000 1.176 73 R HN 0.500 nan 8.270 nan 0.000 0.447 74 T N 0.248 114.798 114.554 -0.006 0.000 3.884 74 T HA 0.059 4.413 4.350 0.007 0.000 0.284 74 T C 0.803 175.496 174.700 -0.012 0.000 0.961 74 T CA -0.428 61.665 62.100 -0.011 0.000 1.071 74 T CB 0.005 68.864 68.868 -0.015 0.000 1.121 74 T HN 0.312 nan 8.240 nan 0.000 0.496 75 L N 1.457 122.674 121.223 -0.010 0.000 2.021 75 L HA -0.121 4.223 4.340 0.007 0.000 0.215 75 L C 2.555 179.417 176.870 -0.012 0.000 1.074 75 L CA 2.115 56.947 54.840 -0.013 0.000 0.760 75 L CB -0.502 41.550 42.059 -0.011 0.000 0.889 75 L HN 0.527 nan 8.230 nan 0.000 0.433 76 Q N -0.712 119.082 119.800 -0.009 0.000 2.050 76 Q HA -0.260 4.084 4.340 0.007 0.000 0.202 76 Q C 2.071 178.066 176.000 -0.008 0.000 0.980 76 Q CA 2.186 57.984 55.803 -0.008 0.000 0.840 76 Q CB -0.013 28.722 28.738 -0.006 0.000 0.898 76 Q HN 0.653 nan 8.270 nan 0.000 0.424 77 E N 0.542 120.737 120.200 -0.008 0.000 2.153 77 E HA -0.171 4.183 4.350 0.007 0.000 0.194 77 E C 1.615 178.209 176.600 -0.011 0.000 0.988 77 E CA 1.333 57.729 56.400 -0.007 0.000 0.811 77 E CB 0.007 29.705 29.700 -0.004 0.000 0.746 77 E HN 0.359 nan 8.360 nan 0.000 0.466 78 D N -0.204 120.185 120.400 -0.019 0.000 2.097 78 D HA -0.139 4.505 4.640 0.007 0.000 0.195 78 D C 1.837 178.123 176.300 -0.024 0.000 0.989 78 D CA 1.016 54.997 54.000 -0.031 0.000 0.827 78 D CB -0.495 40.279 40.800 -0.044 0.000 0.966 78 D HN 0.258 nan 8.370 nan 0.000 0.456 79 C N 0.774 120.064 119.300 -0.017 0.000 2.450 79 C HA -0.012 4.452 4.460 0.007 0.000 0.279 79 C C 2.542 177.525 174.990 -0.013 0.000 1.335 79 C CA 0.017 59.026 59.018 -0.014 0.000 1.749 79 C CB -0.746 26.987 27.740 -0.011 0.000 1.963 79 C HN 0.386 nan 8.230 nan 0.000 0.501 80 E N 1.230 121.424 120.200 -0.010 0.000 2.085 80 E HA -0.206 4.148 4.350 0.007 0.000 0.194 80 E C 2.166 178.762 176.600 -0.007 0.000 0.994 80 E CA 1.255 57.650 56.400 -0.008 0.000 0.801 80 E CB -0.036 29.660 29.700 -0.005 0.000 0.743 80 E HN 0.658 nan 8.360 nan 0.000 0.453 81 K N 0.602 120.999 120.400 -0.005 0.000 2.002 81 K HA -0.121 4.204 4.320 0.007 0.000 0.209 81 K C 2.287 178.885 176.600 -0.004 0.000 1.048 81 K CA 1.056 57.343 56.287 -0.001 0.000 0.930 81 K CB -0.294 32.209 32.500 0.005 0.000 0.714 81 K HN 0.106 nan 8.250 nan 0.000 0.438 82 L N 1.684 122.902 121.223 -0.009 0.000 2.079 82 L HA -0.220 4.124 4.340 0.007 0.000 0.210 82 L C 2.524 179.384 176.870 -0.015 0.000 1.081 82 L CA 1.075 55.909 54.840 -0.010 0.000 0.752 82 L CB -0.598 41.455 42.059 -0.011 0.000 0.896 82 L HN 0.404 nan 8.230 nan 0.000 0.433 83 N N 0.617 119.306 118.700 -0.018 0.000 2.171 83 N HA -0.173 4.571 4.740 0.007 0.000 0.184 83 N C 1.616 177.114 175.510 -0.020 0.000 1.021 83 N CA 0.974 54.009 53.050 -0.025 0.000 0.854 83 N CB 0.135 38.607 38.487 -0.025 0.000 0.994 83 N HN 0.323 nan 8.380 nan 0.000 0.426 84 K N 0.312 120.705 120.400 -0.013 0.000 2.519 84 K HA -0.078 4.246 4.320 0.007 0.000 0.196 84 K C 1.124 177.719 176.600 -0.008 0.000 1.041 84 K CA 0.605 56.886 56.287 -0.009 0.000 0.954 84 K CB 0.091 32.589 32.500 -0.004 0.000 0.774 84 K HN 0.051 nan 8.250 nan 0.000 0.480 85 R N 0.427 120.921 120.500 -0.010 0.000 2.613 85 R HA 0.054 4.398 4.340 0.007 0.000 0.361 85 R C -0.656 175.636 176.300 -0.014 0.000 1.072 85 R CA -0.016 56.080 56.100 -0.008 0.000 1.089 85 R CB 0.451 30.750 30.300 -0.001 0.000 1.343 85 R HN -0.143 nan 8.270 nan 0.000 0.571 86 K N -0.838 119.548 120.400 -0.023 0.000 3.077 86 K HA -0.143 4.181 4.320 0.007 0.000 0.264 86 K C -0.710 175.867 176.600 -0.038 0.000 1.008 86 K CA 0.524 56.791 56.287 -0.033 0.000 0.740 86 K CB -2.648 29.837 32.500 -0.025 0.000 1.273 86 K HN 0.087 nan 8.250 nan 0.000 0.477 87 V N 1.511 121.402 119.914 -0.038 0.000 2.555 87 V HA -0.011 4.113 4.120 0.007 0.000 0.286 87 V C 1.865 177.905 176.094 -0.090 0.000 1.044 87 V CA 0.009 62.286 62.300 -0.037 0.000 1.026 87 V CB 1.112 32.924 31.823 -0.018 0.000 0.981 87 V HN 0.284 nan 8.190 nan 0.000 0.480 88 D N 3.004 123.342 120.400 -0.104 0.000 2.085 88 D HA -0.052 4.592 4.640 0.007 0.000 0.199 88 D C -0.286 175.683 176.300 -0.552 0.000 0.981 88 D CA 1.857 55.672 54.000 -0.308 0.000 0.834 88 D CB 0.217 40.897 40.800 -0.200 0.000 0.992 88 D HN 0.561 nan 8.370 nan 0.000 0.457 89 Y N -0.186 120.087 120.300 -0.045 0.000 2.425 89 Y HA 0.403 4.957 4.550 0.007 0.000 0.344 89 Y C -0.185 175.711 175.900 -0.006 0.000 0.969 89 Y CA -0.911 57.159 58.100 -0.050 0.000 1.052 89 Y CB 2.236 40.649 38.460 -0.078 0.000 1.215 89 Y HN -0.354 nan 8.280 nan 0.000 0.451 90 V N 4.087 124.092 119.914 0.151 0.000 2.459 90 V HA 0.306 4.430 4.120 0.007 0.000 0.295 90 V C -1.057 175.162 176.094 0.208 0.000 1.029 90 V CA -0.850 61.532 62.300 0.137 0.000 0.874 90 V CB 1.517 33.379 31.823 0.065 0.000 0.985 90 V HN 0.570 nan 8.190 nan 0.000 0.438 91 F N 4.982 124.946 119.950 0.024 0.000 2.361 91 F HA 0.770 5.301 4.527 0.007 0.000 0.364 91 F C 0.168 175.969 175.800 0.002 0.000 1.117 91 F CA -1.265 56.734 58.000 -0.001 0.000 1.071 91 F CB 1.101 40.084 39.000 -0.029 0.000 1.188 91 F HN 0.499 nan 8.300 nan 0.000 0.464 92 A N 8.791 131.373 122.820 -0.396 0.000 2.815 92 A HA 0.559 4.883 4.320 0.007 0.000 0.318 92 A C -2.934 174.388 177.584 -0.437 0.000 1.186 92 A CA -1.315 50.495 52.037 -0.379 0.000 0.754 92 A CB 0.023 18.948 19.000 -0.125 0.000 1.151 92 A HN 0.468 nan 8.150 nan 0.000 0.452 93 P HA 0.489 nan 4.420 nan 0.000 0.276 93 P C -0.037 177.186 177.300 -0.128 0.000 1.252 93 P CA -0.120 62.696 63.100 -0.472 0.000 0.802 93 P CB 1.373 32.623 31.700 -0.750 0.000 1.035 94 A N 1.334 124.123 122.820 -0.051 0.000 2.304 94 A HA 0.317 4.641 4.320 0.007 0.000 0.301 94 A C 1.537 179.192 177.584 0.118 0.000 1.132 94 A CA -0.618 51.449 52.037 0.050 0.000 0.819 94 A CB 0.072 19.085 19.000 0.020 0.000 1.094 94 A HN 0.331 nan 8.150 nan 0.000 0.492 95 V N 1.795 121.825 119.914 0.193 0.000 2.370 95 V HA -0.273 3.851 4.120 0.007 0.000 0.252 95 V C 2.382 178.566 176.094 0.150 0.000 1.068 95 V CA 2.514 64.963 62.300 0.247 0.000 1.061 95 V CB -0.975 30.942 31.823 0.158 0.000 0.656 95 V HN 0.979 nan 8.190 nan 0.000 0.455 96 E N 0.557 120.808 120.200 0.086 0.000 2.427 96 E HA -0.207 4.148 4.350 0.007 0.000 0.196 96 E C 1.876 178.476 176.600 -0.000 0.000 1.028 96 E CA 1.099 57.534 56.400 0.058 0.000 0.864 96 E CB -0.074 29.658 29.700 0.054 0.000 0.813 96 E HN 0.720 nan 8.360 nan 0.000 0.514 97 E N 0.799 120.981 120.200 -0.031 0.000 2.250 97 E HA -0.027 4.327 4.350 0.007 0.000 0.192 97 E C 1.755 178.265 176.600 -0.150 0.000 0.986 97 E CA 0.450 56.809 56.400 -0.069 0.000 0.849 97 E CB 0.127 29.792 29.700 -0.058 0.000 0.797 97 E HN 0.118 nan 8.360 nan 0.000 0.482 98 I N -0.207 120.212 120.570 -0.252 0.000 2.585 98 I HA -0.060 4.114 4.170 0.007 0.000 0.254 98 I C 0.318 176.096 176.117 -0.565 0.000 1.129 98 I CA 0.878 61.869 61.300 -0.515 0.000 1.455 98 I CB -0.477 37.007 38.000 -0.859 0.000 1.111 98 I HN 0.079 nan 8.210 nan 0.000 0.433 99 Y N 2.057 122.365 120.300 0.013 0.000 2.747 99 Y HA 0.294 4.848 4.550 0.006 0.000 0.362 99 Y C -1.398 174.459 175.900 -0.072 0.000 1.026 99 Y CA -1.808 56.286 58.100 -0.011 0.000 1.135 99 Y CB 0.275 38.766 38.460 0.052 0.000 1.175 99 Y HN 0.015 nan 8.280 nan 0.000 0.643 100 P HA -0.212 nan 4.420 nan 0.000 0.218 100 P C 0.164 177.397 177.300 -0.112 0.000 1.146 100 P CA 1.833 64.798 63.100 -0.225 0.000 0.820 100 P CB 0.320 31.686 31.700 -0.556 0.000 0.778 101 H N -1.282 117.860 119.070 0.119 0.000 2.591 101 H HA 0.477 5.037 4.556 0.007 0.000 0.241 101 H C 1.355 176.727 175.328 0.073 0.000 1.292 101 H CA -0.186 55.911 56.048 0.082 0.000 1.022 101 H CB -0.130 29.670 29.762 0.063 0.000 1.875 101 H HN 0.147 nan 8.280 nan 0.000 0.570 102 G N 0.731 109.627 108.800 0.160 0.000 2.752 102 G HA2 -0.266 3.698 3.960 0.007 0.000 0.234 102 G HA3 -0.266 3.698 3.960 0.007 0.000 0.234 102 G C 0.695 175.583 174.900 -0.019 0.000 1.367 102 G CA -0.103 45.037 45.100 0.066 0.000 0.879 102 G HN 0.374 nan 8.290 nan 0.000 0.563 103 L N -0.016 121.140 121.223 -0.112 0.000 2.592 103 L HA 0.168 4.512 4.340 0.007 0.000 0.227 103 L C 2.474 179.313 176.870 -0.052 0.000 1.127 103 L CA 0.412 55.146 54.840 -0.177 0.000 0.884 103 L CB -0.326 41.588 42.059 -0.242 0.000 1.065 103 L HN 0.644 nan 8.230 nan 0.000 0.457 104 E N 1.898 122.095 120.200 -0.006 0.000 2.033 104 E HA -0.178 4.176 4.350 0.007 0.000 0.199 104 E C 1.601 178.225 176.600 0.040 0.000 1.011 104 E CA 1.700 58.110 56.400 0.016 0.000 0.815 104 E CB 0.051 29.768 29.700 0.029 0.000 0.755 104 E HN 0.442 nan 8.360 nan 0.000 0.451 105 G N 1.007 109.845 108.800 0.063 0.000 3.820 105 G HA2 0.049 4.013 3.960 0.007 0.000 0.293 105 G HA3 0.049 4.013 3.960 0.007 0.000 0.293 105 G C -0.019 174.938 174.900 0.095 0.000 1.152 105 G CA -0.357 44.790 45.100 0.079 0.000 0.921 105 G HN 0.007 nan 8.290 nan 0.000 0.544 106 Q N 1.352 121.209 119.800 0.095 0.000 2.314 106 Q HA 0.344 4.688 4.340 0.007 0.000 0.257 106 Q C 0.409 176.508 176.000 0.165 0.000 0.975 106 Q CA -0.172 55.700 55.803 0.116 0.000 0.933 106 Q CB 0.261 29.037 28.738 0.062 0.000 1.195 106 Q HN 0.103 nan 8.270 nan 0.000 0.426 107 T N 5.410 120.036 114.554 0.120 0.000 2.933 107 T HA 0.176 4.530 4.350 0.007 0.000 0.306 107 T C -0.467 174.311 174.700 0.130 0.000 1.045 107 T CA 0.554 62.690 62.100 0.060 0.000 1.143 107 T CB -0.271 68.610 68.868 0.021 0.000 1.003 107 T HN 0.529 nan 8.240 nan 0.000 0.540 108 Y N -0.278 120.047 120.300 0.041 0.000 2.576 108 Y HA 0.775 5.329 4.550 0.007 0.000 0.346 108 Y C -1.135 174.789 175.900 0.039 0.000 1.018 108 Y CA -1.717 56.408 58.100 0.041 0.000 1.050 108 Y CB 0.902 39.378 38.460 0.028 0.000 1.280 108 Y HN 0.300 nan 8.280 nan 0.000 0.474 109 V N 2.258 122.314 119.914 0.237 0.000 2.459 109 V HA 0.415 4.539 4.120 0.007 0.000 0.295 109 V C -1.195 175.030 176.094 0.217 0.000 1.029 109 V CA -0.415 61.974 62.300 0.149 0.000 0.874 109 V CB 1.406 33.294 31.823 0.107 0.000 0.985 109 V HN 0.823 nan 8.190 nan 0.000 0.438 110 D N 2.702 123.214 120.400 0.186 0.000 2.757 110 D HA 0.458 5.102 4.640 0.007 0.000 0.249 110 D C -0.915 175.436 176.300 0.085 0.000 1.168 110 D CA -0.221 53.878 54.000 0.165 0.000 0.870 110 D CB 2.379 43.329 40.800 0.250 0.000 1.411 110 D HN 0.258 nan 8.370 nan 0.000 0.525 111 V N 5.542 125.483 119.914 0.045 0.000 2.368 111 V HA 0.339 4.463 4.120 0.007 0.000 0.266 111 V C -1.920 174.177 176.094 0.004 0.000 1.045 111 V CA -1.417 60.889 62.300 0.010 0.000 0.899 111 V CB 0.981 32.784 31.823 -0.033 0.000 1.006 111 V HN 0.471 nan 8.190 nan 0.000 0.470 112 P HA 0.282 nan 4.420 nan 0.000 0.269 112 P C 1.118 178.413 177.300 -0.009 0.000 1.209 112 P CA 1.302 64.409 63.100 0.012 0.000 0.776 112 P CB 0.913 32.622 31.700 0.015 0.000 0.876 113 G N 1.503 110.299 108.800 -0.006 0.000 3.444 113 G HA2 -0.364 3.600 3.960 0.007 0.000 0.222 113 G HA3 -0.364 3.600 3.960 0.007 0.000 0.222 113 G C 1.064 175.939 174.900 -0.042 0.000 1.358 113 G CA 0.402 45.492 45.100 -0.016 0.000 0.880 113 G HN 0.491 nan 8.290 nan 0.000 0.555 114 L N 2.055 123.230 121.223 -0.079 0.000 2.201 114 L HA 0.070 4.414 4.340 0.007 0.000 0.212 114 L C 3.021 179.763 176.870 -0.213 0.000 1.105 114 L CA 2.009 56.751 54.840 -0.163 0.000 0.775 114 L CB -0.210 41.727 42.059 -0.203 0.000 0.913 114 L HN 0.629 nan 8.230 nan 0.000 0.440 115 S N -2.462 113.181 115.700 -0.095 0.000 2.558 115 S HA -0.048 4.426 4.470 0.007 0.000 0.217 115 S C 1.520 176.218 174.600 0.163 0.000 0.975 115 S CA 0.690 58.900 58.200 0.016 0.000 0.912 115 S CB -0.176 63.061 63.200 0.060 0.000 0.776 115 S HN 0.510 nan 8.310 nan 0.000 0.526 116 T N -0.769 113.832 114.554 0.078 0.000 3.016 116 T HA 0.410 4.764 4.350 0.007 0.000 0.271 116 T C 0.517 175.263 174.700 0.077 0.000 0.968 116 T CA -0.494 61.662 62.100 0.092 0.000 0.891 116 T CB -0.303 68.598 68.868 0.055 0.000 1.149 116 T HN 0.530 nan 8.240 nan 0.000 0.524 117 M N 1.829 121.458 119.600 0.048 0.000 2.359 117 M HA 0.608 5.092 4.480 0.007 0.000 0.322 117 M C 0.276 176.622 176.300 0.077 0.000 1.166 117 M CA -0.903 54.424 55.300 0.046 0.000 1.067 117 M CB 0.797 33.406 32.600 0.016 0.000 1.523 117 M HN 0.016 nan 8.290 nan 0.000 0.467 118 L N -2.017 119.257 121.223 0.085 0.000 6.706 118 L HA -0.354 3.990 4.340 0.007 0.000 0.053 118 L C 1.656 178.615 176.870 0.150 0.000 1.950 118 L CA 1.505 56.416 54.840 0.118 0.000 1.620 118 L CB -1.560 40.580 42.059 0.136 0.000 2.781 118 L HN 1.027 nan 8.230 nan 0.000 1.068 119 E N 0.599 120.919 120.200 0.200 0.000 2.219 119 E HA -0.175 4.179 4.350 0.007 0.000 0.198 119 E C 1.645 178.354 176.600 0.182 0.000 0.998 119 E CA 1.583 58.098 56.400 0.192 0.000 0.818 119 E CB -0.203 29.633 29.700 0.227 0.000 0.741 119 E HN 0.680 nan 8.360 nan 0.000 0.477 120 G N -0.339 108.686 108.800 0.375 0.000 2.880 120 G HA2 0.054 4.018 3.960 0.007 0.000 0.209 120 G HA3 0.054 4.018 3.960 0.007 0.000 0.209 120 G C 1.422 176.409 174.900 0.145 0.000 1.157 120 G CA 0.434 45.715 45.100 0.302 0.000 0.779 120 G HN 0.344 nan 8.290 nan 0.000 0.539 121 A N 1.475 124.363 122.820 0.113 0.000 1.892 121 A HA -0.077 4.247 4.320 0.007 0.000 0.218 121 A C 2.548 180.157 177.584 0.041 0.000 1.188 121 A CA 2.544 54.623 52.037 0.069 0.000 0.631 121 A CB -0.471 18.565 19.000 0.060 0.000 0.822 121 A HN 0.715 nan 8.150 nan 0.000 0.447 122 S N -1.842 113.874 115.700 0.026 0.000 2.539 122 S HA 0.251 4.725 4.470 0.007 0.000 0.221 122 S C 0.701 175.283 174.600 -0.030 0.000 0.987 122 S CA -0.477 57.722 58.200 -0.000 0.000 0.929 122 S CB 0.161 63.360 63.200 -0.003 0.000 0.832 122 S HN 0.478 nan 8.310 nan 0.000 0.492 123 R N 3.039 123.515 120.500 -0.040 0.000 2.937 123 R HA 0.330 4.674 4.340 0.007 0.000 0.264 123 R C -2.872 173.404 176.300 -0.040 0.000 1.334 123 R CA -1.838 54.201 56.100 -0.102 0.000 1.516 123 R CB 0.346 30.494 30.300 -0.254 0.000 1.187 123 R HN 0.345 nan 8.270 nan 0.000 0.609 124 P HA -0.037 nan 4.420 nan 0.000 0.268 124 P C 0.755 178.043 177.300 -0.020 0.000 1.204 124 P CA 0.658 63.751 63.100 -0.012 0.000 0.768 124 P CB 0.921 32.608 31.700 -0.021 0.000 0.842 125 G N 1.869 110.654 108.800 -0.025 0.000 2.212 125 G HA2 -0.337 3.628 3.960 0.007 0.000 0.267 125 G HA3 -0.337 3.628 3.960 0.007 0.000 0.267 125 G C 0.864 175.740 174.900 -0.041 0.000 1.002 125 G CA 1.143 46.207 45.100 -0.060 0.000 0.729 125 G HN 0.785 nan 8.290 nan 0.000 0.517 126 H N -0.787 118.192 119.070 -0.152 0.000 2.287 126 H HA 0.233 4.793 4.556 0.007 0.000 0.309 126 H C 2.280 177.479 175.328 -0.214 0.000 1.059 126 H CA 1.611 57.504 56.048 -0.257 0.000 1.357 126 H CB -0.486 29.010 29.762 -0.443 0.000 1.409 126 H HN 0.327 nan 8.280 nan 0.000 0.515 127 F N 0.755 120.465 119.950 -0.400 0.000 2.250 127 F HA -0.126 4.405 4.527 0.006 0.000 0.301 127 F C 2.913 178.573 175.800 -0.234 0.000 1.077 127 F CA 1.136 58.894 58.000 -0.405 0.000 1.348 127 F CB -0.124 38.747 39.000 -0.215 0.000 1.040 127 F HN 0.202 nan 8.300 nan 0.000 0.509 128 R N 0.913 121.418 120.500 0.009 0.000 2.092 128 R HA -0.112 4.232 4.340 0.007 0.000 0.231 128 R C 2.424 178.715 176.300 -0.015 0.000 1.119 128 R CA 1.435 57.535 56.100 0.000 0.000 0.970 128 R CB -0.877 29.386 30.300 -0.061 0.000 0.864 128 R HN 0.330 nan 8.270 nan 0.000 0.440 129 G N 0.249 109.010 108.800 -0.065 0.000 2.432 129 G HA2 -0.181 3.783 3.960 0.007 0.000 0.219 129 G HA3 -0.181 3.783 3.960 0.007 0.000 0.219 129 G C 1.361 176.248 174.900 -0.021 0.000 1.135 129 G CA 0.827 45.910 45.100 -0.029 0.000 0.767 129 G HN 0.220 nan 8.290 nan 0.000 0.550 130 V N 1.773 121.629 119.914 -0.096 0.000 2.255 130 V HA -0.168 3.956 4.120 0.007 0.000 0.243 130 V C 3.223 179.295 176.094 -0.036 0.000 1.038 130 V CA 2.301 64.559 62.300 -0.070 0.000 1.008 130 V CB -0.631 31.134 31.823 -0.097 0.000 0.645 130 V HN 0.566 nan 8.190 nan 0.000 0.449 131 S N -0.505 115.176 115.700 -0.032 0.000 2.399 131 S HA -0.221 4.253 4.470 0.007 0.000 0.231 131 S C 1.879 176.470 174.600 -0.015 0.000 1.022 131 S CA 1.887 60.061 58.200 -0.043 0.000 0.983 131 S CB -0.813 62.380 63.200 -0.013 0.000 0.803 131 S HN 0.592 nan 8.310 nan 0.000 0.480 132 T N 2.559 117.137 114.554 0.041 0.000 2.668 132 T HA 0.055 4.409 4.350 0.007 0.000 0.262 132 T C 1.670 176.406 174.700 0.061 0.000 1.045 132 T CA 1.296 63.446 62.100 0.084 0.000 1.152 132 T CB -0.515 68.441 68.868 0.146 0.000 0.864 132 T HN 0.321 nan 8.240 nan 0.000 0.419 133 I N 1.311 121.929 120.570 0.081 0.000 2.454 133 I HA -0.089 4.085 4.170 0.007 0.000 0.254 133 I C 2.154 178.248 176.117 -0.039 0.000 1.156 133 I CA 0.830 62.183 61.300 0.087 0.000 1.433 133 I CB -0.370 37.738 38.000 0.180 0.000 1.082 133 I HN 0.039 nan 8.210 nan 0.000 0.432 134 V N -0.948 118.881 119.914 -0.142 0.000 2.453 134 V HA -0.199 3.925 4.120 0.007 0.000 0.247 134 V C 2.583 178.298 176.094 -0.632 0.000 1.048 134 V CA 1.763 63.812 62.300 -0.418 0.000 1.049 134 V CB -0.703 30.841 31.823 -0.465 0.000 0.672 134 V HN 0.487 nan 8.190 nan 0.000 0.457 135 S N -0.426 115.074 115.700 -0.333 0.000 2.356 135 S HA -0.272 4.202 4.470 0.007 0.000 0.223 135 S C 2.111 176.703 174.600 -0.013 0.000 1.032 135 S CA 2.201 60.316 58.200 -0.142 0.000 1.005 135 S CB -0.221 63.025 63.200 0.076 0.000 0.867 135 S HN 0.586 nan 8.310 nan 0.000 0.449 136 K N 0.544 120.940 120.400 -0.007 0.000 2.001 136 K HA -0.094 4.230 4.320 0.007 0.000 0.214 136 K C 2.115 178.714 176.600 -0.002 0.000 1.050 136 K CA 1.791 58.086 56.287 0.014 0.000 0.934 136 K CB -0.429 32.074 32.500 0.005 0.000 0.718 136 K HN 0.369 nan 8.250 nan 0.000 0.443 137 L N 0.012 121.209 121.223 -0.044 0.000 2.013 137 L HA -0.222 4.122 4.340 0.007 0.000 0.212 137 L C 2.441 179.378 176.870 0.112 0.000 1.073 137 L CA 1.657 56.496 54.840 -0.002 0.000 0.753 137 L CB -0.475 41.577 42.059 -0.012 0.000 0.890 137 L HN 0.297 nan 8.230 nan 0.000 0.432 138 F N -0.276 119.625 119.950 -0.083 0.000 2.171 138 F HA -0.217 4.314 4.527 0.006 0.000 0.300 138 F C 2.440 178.237 175.800 -0.006 0.000 1.090 138 F CA 0.373 58.296 58.000 -0.129 0.000 1.293 138 F CB -0.210 38.513 39.000 -0.462 0.000 1.013 138 F HN 0.262 nan 8.300 nan 0.000 0.486 139 N N 0.810 119.658 118.700 0.246 0.000 2.142 139 N HA -0.114 4.630 4.740 0.007 0.000 0.186 139 N C 1.964 177.519 175.510 0.075 0.000 1.023 139 N CA 0.909 54.074 53.050 0.192 0.000 0.852 139 N CB -0.619 37.969 38.487 0.168 0.000 0.998 139 N HN 0.283 nan 8.380 nan 0.000 0.424 140 L N 0.375 121.611 121.223 0.022 0.000 2.079 140 L HA -0.095 4.249 4.340 0.007 0.000 0.210 140 L C 1.805 178.621 176.870 -0.089 0.000 1.081 140 L CA 1.195 55.994 54.840 -0.069 0.000 0.752 140 L CB -0.146 41.823 42.059 -0.150 0.000 0.896 140 L HN 0.129 nan 8.230 nan 0.000 0.433 141 I N -2.243 118.301 120.570 -0.043 0.000 4.032 141 I HA -0.035 4.139 4.170 0.007 0.000 0.313 141 I C 0.414 176.503 176.117 -0.046 0.000 1.272 141 I CA 0.050 61.304 61.300 -0.076 0.000 1.307 141 I CB 0.388 38.350 38.000 -0.064 0.000 1.155 141 I HN 0.189 nan 8.210 nan 0.000 0.431 142 Q N 1.200 120.998 119.800 -0.004 0.000 2.435 142 Q HA -0.160 4.184 4.340 0.007 0.000 0.312 142 Q C -2.135 173.828 176.000 -0.062 0.000 1.333 142 Q CA -0.064 55.728 55.803 -0.019 0.000 0.883 142 Q CB -1.811 26.921 28.738 -0.010 0.000 1.170 142 Q HN 0.357 nan 8.270 nan 0.000 0.443 143 P HA 0.029 nan 4.420 nan 0.000 0.272 143 P C -0.184 177.043 177.300 -0.122 0.000 1.230 143 P CA 0.092 63.132 63.100 -0.099 0.000 0.788 143 P CB 0.608 32.245 31.700 -0.104 0.000 0.949 144 D N 0.002 120.352 120.400 -0.082 0.000 2.333 144 D HA 0.202 4.846 4.640 0.007 0.000 0.208 144 D C 0.354 176.606 176.300 -0.079 0.000 0.984 144 D CA 0.941 54.899 54.000 -0.071 0.000 0.873 144 D CB 0.076 40.852 40.800 -0.039 0.000 0.935 144 D HN 0.290 nan 8.370 nan 0.000 0.521 145 I N -0.003 120.518 120.570 -0.082 0.000 2.722 145 I HA 0.509 4.683 4.170 0.007 0.000 0.292 145 I C -1.604 174.488 176.117 -0.043 0.000 1.267 145 I CA -0.926 60.344 61.300 -0.049 0.000 1.036 145 I CB 2.305 40.294 38.000 -0.019 0.000 1.281 145 I HN -0.214 nan 8.210 nan 0.000 0.423 146 A N 4.674 127.500 122.820 0.011 0.000 2.381 146 A HA 0.715 5.039 4.320 0.007 0.000 0.299 146 A C -1.239 176.382 177.584 0.061 0.000 1.049 146 A CA -0.394 51.677 52.037 0.056 0.000 0.715 146 A CB 1.243 20.397 19.000 0.256 0.000 1.222 146 A HN 0.705 nan 8.150 nan 0.000 0.428 147 C N 1.870 121.092 119.300 -0.130 0.000 2.330 147 C HA 0.803 5.267 4.460 0.007 0.000 0.344 147 C C -0.410 174.357 174.990 -0.372 0.000 1.273 147 C CA -0.288 58.668 59.018 -0.104 0.000 1.879 147 C CB -1.091 26.608 27.740 -0.067 0.000 2.376 147 C HN 0.639 nan 8.230 nan 0.000 0.534 148 F N 0.682 120.671 119.950 0.066 0.000 2.588 148 F HA 0.603 5.134 4.527 0.007 0.000 0.314 148 F C 0.822 176.654 175.800 0.052 0.000 1.069 148 F CA -0.369 57.670 58.000 0.065 0.000 0.931 148 F CB 1.156 40.196 39.000 0.066 0.000 1.260 148 F HN 0.718 nan 8.300 nan 0.000 0.465 149 G N 0.713 109.643 108.800 0.217 0.000 2.403 149 G HA2 0.193 4.157 3.960 0.007 0.000 0.259 149 G HA3 0.193 4.157 3.960 0.007 0.000 0.259 149 G C 0.394 175.389 174.900 0.158 0.000 1.244 149 G CA -0.279 44.903 45.100 0.136 0.000 0.849 149 G HN 0.874 nan 8.290 nan 0.000 0.532 150 E N 0.939 121.214 120.200 0.125 0.000 2.401 150 E HA -0.125 4.229 4.350 0.007 0.000 0.199 150 E C 2.200 178.890 176.600 0.150 0.000 1.023 150 E CA 0.536 57.014 56.400 0.130 0.000 0.859 150 E CB 0.182 29.940 29.700 0.097 0.000 0.780 150 E HN 0.664 nan 8.360 nan 0.000 0.523 151 K N 1.017 121.498 120.400 0.135 0.000 2.026 151 K HA -0.135 4.189 4.320 0.007 0.000 0.208 151 K C 0.140 176.894 176.600 0.256 0.000 1.048 151 K CA 1.143 57.520 56.287 0.150 0.000 0.929 151 K CB 0.150 32.718 32.500 0.113 0.000 0.713 151 K HN -0.022 nan 8.250 nan 0.000 0.439 152 D N 1.706 122.245 120.400 0.231 0.000 2.619 152 D HA 0.019 4.663 4.640 0.007 0.000 0.224 152 D C 0.938 177.328 176.300 0.151 0.000 1.133 152 D CA -0.145 53.989 54.000 0.224 0.000 1.017 152 D CB -0.198 40.701 40.800 0.164 0.000 1.077 152 D HN 0.292 nan 8.370 nan 0.000 0.503 153 F N 0.512 120.491 119.950 0.048 0.000 2.161 153 F HA -0.255 4.275 4.527 0.006 0.000 0.300 153 F C 2.294 178.074 175.800 -0.034 0.000 1.089 153 F CA 0.798 58.804 58.000 0.010 0.000 1.282 153 F CB -0.371 38.633 39.000 0.006 0.000 1.010 153 F HN 0.083 nan 8.300 nan 0.000 0.485 154 Q N 0.478 119.572 119.800 -1.177 0.000 2.084 154 Q HA -0.238 4.106 4.340 0.007 0.000 0.202 154 Q C 2.447 178.103 176.000 -0.574 0.000 0.978 154 Q CA 1.937 57.188 55.803 -0.920 0.000 0.844 154 Q CB -0.295 27.855 28.738 -0.979 0.000 0.898 154 Q HN 0.660 nan 8.270 nan 0.000 0.426 155 Q N -0.478 119.136 119.800 -0.310 0.000 2.050 155 Q HA -0.182 4.162 4.340 0.007 0.000 0.202 155 Q C 2.094 177.929 176.000 -0.275 0.000 0.980 155 Q CA 1.368 57.053 55.803 -0.195 0.000 0.840 155 Q CB -0.146 28.582 28.738 -0.016 0.000 0.898 155 Q HN 0.379 nan 8.270 nan 0.000 0.424 156 L N 0.474 121.579 121.223 -0.196 0.000 2.042 156 L HA -0.171 4.173 4.340 0.007 0.000 0.210 156 L C 2.091 178.855 176.870 -0.178 0.000 1.076 156 L CA 2.220 56.952 54.840 -0.181 0.000 0.749 156 L CB -0.785 41.262 42.059 -0.021 0.000 0.893 156 L HN 0.150 nan 8.230 nan 0.000 0.432 157 A N -1.172 121.547 122.820 -0.168 0.000 1.897 157 A HA -0.142 4.182 4.320 0.007 0.000 0.215 157 A C 2.229 179.704 177.584 -0.181 0.000 1.181 157 A CA 1.514 53.465 52.037 -0.142 0.000 0.620 157 A CB -0.885 18.037 19.000 -0.130 0.000 0.821 157 A HN 0.419 nan 8.150 nan 0.000 0.443 158 L N 0.133 121.196 121.223 -0.267 0.000 1.971 158 L HA -0.215 4.129 4.340 0.007 0.000 0.215 158 L C 2.221 178.977 176.870 -0.190 0.000 1.072 158 L CA 1.926 56.612 54.840 -0.256 0.000 0.758 158 L CB -0.340 41.517 42.059 -0.338 0.000 0.889 158 L HN 0.368 nan 8.230 nan 0.000 0.433 159 I N -0.661 119.758 120.570 -0.252 0.000 2.226 159 I HA -0.242 3.932 4.170 0.007 0.000 0.245 159 I C 2.653 178.707 176.117 -0.105 0.000 1.100 159 I CA 1.309 62.471 61.300 -0.230 0.000 1.374 159 I CB -1.445 36.263 38.000 -0.486 0.000 1.057 159 I HN 0.351 nan 8.210 nan 0.000 0.413 160 R N 0.754 121.188 120.500 -0.110 0.000 2.091 160 R HA -0.218 4.126 4.340 0.007 0.000 0.238 160 R C 2.264 178.558 176.300 -0.010 0.000 1.136 160 R CA 1.382 57.459 56.100 -0.037 0.000 0.959 160 R CB -0.338 29.940 30.300 -0.036 0.000 0.856 160 R HN 0.170 nan 8.270 nan 0.000 0.437 161 K N 1.274 121.653 120.400 -0.034 0.000 2.026 161 K HA -0.103 4.221 4.320 0.007 0.000 0.208 161 K C 1.986 178.598 176.600 0.019 0.000 1.048 161 K CA 1.519 57.797 56.287 -0.016 0.000 0.929 161 K CB -0.353 32.121 32.500 -0.042 0.000 0.713 161 K HN 0.057 nan 8.250 nan 0.000 0.439 162 M N -0.190 119.424 119.600 0.023 0.000 2.065 162 M HA -0.183 4.301 4.480 0.007 0.000 0.259 162 M C 1.806 178.215 176.300 0.182 0.000 1.069 162 M CA 1.816 57.167 55.300 0.086 0.000 1.110 162 M CB -0.165 32.477 32.600 0.069 0.000 1.328 162 M HN 0.042 nan 8.290 nan 0.000 0.405 163 V N 0.828 120.860 119.914 0.197 0.000 2.392 163 V HA -0.283 3.841 4.120 0.007 0.000 0.249 163 V C 2.605 178.813 176.094 0.191 0.000 1.059 163 V CA 1.966 64.442 62.300 0.293 0.000 1.051 163 V CB -1.262 30.685 31.823 0.206 0.000 0.658 163 V HN 0.664 nan 8.190 nan 0.000 0.455 164 A N -0.217 122.665 122.820 0.104 0.000 1.840 164 A HA -0.188 4.136 4.320 0.007 0.000 0.214 164 A C 2.018 179.630 177.584 0.046 0.000 1.198 164 A CA 1.689 53.762 52.037 0.061 0.000 0.608 164 A CB -0.716 18.305 19.000 0.035 0.000 0.839 164 A HN 0.505 nan 8.150 nan 0.000 0.443 165 D N -0.312 120.114 120.400 0.043 0.000 2.158 165 D HA -0.126 4.518 4.640 0.007 0.000 0.197 165 D C 1.486 177.794 176.300 0.013 0.000 0.995 165 D CA 1.163 55.178 54.000 0.024 0.000 0.846 165 D CB -0.232 40.582 40.800 0.024 0.000 0.941 165 D HN 0.246 nan 8.370 nan 0.000 0.456 166 M N -0.088 119.534 119.600 0.038 0.000 2.494 166 M HA 0.106 4.590 4.480 0.007 0.000 0.232 166 M C 0.250 176.452 176.300 -0.163 0.000 1.137 166 M CA -0.028 55.248 55.300 -0.041 0.000 1.012 166 M CB -0.458 32.157 32.600 0.025 0.000 1.567 166 M HN -0.241 nan 8.290 nan 0.000 0.486 167 S N 0.733 116.392 115.700 -0.068 0.000 3.631 167 S HA -0.186 4.288 4.470 0.007 0.000 0.366 167 S C -0.474 174.044 174.600 -0.137 0.000 0.993 167 S CA 0.398 58.548 58.200 -0.083 0.000 1.167 167 S CB -1.927 61.212 63.200 -0.100 0.000 0.909 167 S HN 0.440 nan 8.310 nan 0.000 0.478 168 Y N 1.015 121.326 120.300 0.019 0.000 2.359 168 Y HA 0.276 4.830 4.550 0.007 0.000 0.334 168 Y C 0.978 176.852 175.900 -0.043 0.000 1.058 168 Y CA -0.850 57.247 58.100 -0.005 0.000 1.244 168 Y CB 0.522 38.994 38.460 0.020 0.000 1.187 168 Y HN 0.120 nan 8.280 nan 0.000 0.510 169 D N 4.498 124.954 120.400 0.093 0.000 3.085 169 D HA 0.194 4.838 4.640 0.007 0.000 0.243 169 D C -0.744 175.546 176.300 -0.016 0.000 1.232 169 D CA 0.302 54.317 54.000 0.025 0.000 0.913 169 D CB -0.746 40.057 40.800 0.005 0.000 1.108 169 D HN 0.386 nan 8.370 nan 0.000 0.468 170 I N 0.640 121.185 120.570 -0.043 0.000 2.465 170 I HA 0.227 4.401 4.170 0.007 0.000 0.291 170 I C 0.343 176.410 176.117 -0.083 0.000 1.014 170 I CA -1.069 60.141 61.300 -0.150 0.000 1.093 170 I CB 2.224 39.959 38.000 -0.442 0.000 1.267 170 I HN -0.071 nan 8.210 nan 0.000 0.431 171 E N 6.597 126.762 120.200 -0.057 0.000 2.180 171 E HA 0.240 4.594 4.350 0.007 0.000 0.283 171 E C -0.903 175.716 176.600 0.032 0.000 1.061 171 E CA -0.697 55.700 56.400 -0.006 0.000 0.861 171 E CB 0.759 30.460 29.700 0.001 0.000 1.056 171 E HN 0.314 nan 8.360 nan 0.000 0.407 172 I N 5.597 126.209 120.570 0.069 0.000 2.352 172 I HA 0.132 4.306 4.170 0.007 0.000 0.290 172 I C -0.171 176.027 176.117 0.136 0.000 1.036 172 I CA -0.658 60.732 61.300 0.150 0.000 1.336 172 I CB 0.947 39.024 38.000 0.128 0.000 1.407 172 I HN 0.315 nan 8.210 nan 0.000 0.497 173 V N 6.040 126.057 119.914 0.171 0.000 2.357 173 V HA 0.561 4.685 4.120 0.007 0.000 0.284 173 V C 0.714 176.903 176.094 0.159 0.000 1.018 173 V CA -0.684 61.690 62.300 0.123 0.000 0.841 173 V CB 1.542 33.414 31.823 0.081 0.000 0.991 173 V HN 0.909 nan 8.190 nan 0.000 0.437 174 G N 4.091 112.967 108.800 0.127 0.000 2.333 174 G HA2 0.502 4.466 3.960 0.007 0.000 0.290 174 G HA3 0.502 4.466 3.960 0.007 0.000 0.290 174 G C -0.573 174.386 174.900 0.098 0.000 1.150 174 G CA -0.253 44.926 45.100 0.132 0.000 0.895 174 G HN 0.559 nan 8.290 nan 0.000 0.444 175 V N 5.277 125.249 119.914 0.098 0.000 2.350 175 V HA 0.232 4.356 4.120 0.007 0.000 0.276 175 V C -1.886 174.243 176.094 0.058 0.000 1.028 175 V CA -1.750 60.589 62.300 0.064 0.000 0.860 175 V CB 1.516 33.367 31.823 0.046 0.000 0.990 175 V HN 0.564 nan 8.190 nan 0.000 0.453 176 P HA 0.069 nan 4.420 nan 0.000 0.265 176 P C 0.259 177.577 177.300 0.029 0.000 1.187 176 P CA 0.149 63.274 63.100 0.043 0.000 0.766 176 P CB 0.338 32.061 31.700 0.038 0.000 0.820 177 I N 0.206 120.791 120.570 0.024 0.000 3.060 177 I HA 0.205 4.379 4.170 0.007 0.000 0.285 177 I C 0.210 176.318 176.117 -0.016 0.000 1.190 177 I CA -0.426 60.877 61.300 0.006 0.000 1.363 177 I CB 0.117 38.118 38.000 0.002 0.000 1.396 177 I HN 0.141 nan 8.210 nan 0.000 0.607 178 I N 3.826 124.384 120.570 -0.020 0.000 2.533 178 I HA 0.198 4.372 4.170 0.007 0.000 0.284 178 I C 0.622 176.698 176.117 -0.069 0.000 1.109 178 I CA 0.328 61.607 61.300 -0.035 0.000 1.412 178 I CB 0.050 38.037 38.000 -0.021 0.000 1.396 178 I HN 0.608 nan 8.210 nan 0.000 0.543 179 R N 4.438 124.880 120.500 -0.095 0.000 2.873 179 R HA 0.799 5.143 4.340 0.007 0.000 0.264 179 R C -0.462 175.766 176.300 -0.120 0.000 1.026 179 R CA -1.024 54.986 56.100 -0.151 0.000 1.002 179 R CB 1.625 31.767 30.300 -0.263 0.000 1.174 179 R HN 0.677 nan 8.270 nan 0.000 0.488 180 A N 0.856 123.598 122.820 -0.130 0.000 2.287 180 A HA 0.153 4.477 4.320 0.007 0.000 0.273 180 A C 1.089 178.621 177.584 -0.086 0.000 1.091 180 A CA -0.266 51.718 52.037 -0.089 0.000 0.817 180 A CB 0.553 19.508 19.000 -0.075 0.000 1.069 180 A HN 0.898 nan 8.150 nan 0.000 0.492 181 K N -0.181 120.188 120.400 -0.051 0.000 2.127 181 K HA -0.243 4.081 4.320 0.007 0.000 0.208 181 K C 0.796 177.379 176.600 -0.029 0.000 1.047 181 K CA 2.307 58.574 56.287 -0.033 0.000 0.927 181 K CB -0.148 32.342 32.500 -0.017 0.000 0.716 181 K HN 0.863 nan 8.250 nan 0.000 0.450 182 D N -2.195 118.187 120.400 -0.031 0.000 2.340 182 D HA 0.055 4.699 4.640 0.007 0.000 0.220 182 D C 1.100 177.380 176.300 -0.032 0.000 1.039 182 D CA 0.805 54.801 54.000 -0.006 0.000 0.866 182 D CB 0.469 41.276 40.800 0.013 0.000 0.913 182 D HN 0.412 nan 8.370 nan 0.000 0.523 183 G N -0.105 108.591 108.800 -0.174 0.000 2.259 183 G HA2 -0.251 3.713 3.960 0.007 0.000 0.217 183 G HA3 -0.251 3.713 3.960 0.007 0.000 0.217 183 G C 0.033 174.616 174.900 -0.528 0.000 1.001 183 G CA -0.097 44.681 45.100 -0.537 0.000 0.627 183 G HN 0.448 nan 8.290 nan 0.000 0.501 184 L N 2.444 123.544 121.223 -0.206 0.000 2.578 184 L HA 0.587 4.931 4.340 0.007 0.000 0.279 184 L C 1.046 177.825 176.870 -0.153 0.000 1.227 184 L CA 0.460 55.227 54.840 -0.122 0.000 0.900 184 L CB 0.234 42.263 42.059 -0.050 0.000 1.144 184 L HN 1.077 nan 8.230 nan 0.000 0.496 185 A N 6.615 129.362 122.820 -0.121 0.000 2.488 185 A HA 0.345 4.669 4.320 0.007 0.000 0.249 185 A C -0.131 177.406 177.584 -0.078 0.000 1.083 185 A CA -0.397 51.580 52.037 -0.101 0.000 0.768 185 A CB -0.269 18.692 19.000 -0.065 0.000 1.017 185 A HN 0.771 nan 8.150 nan 0.000 0.496 186 L N 2.375 123.551 121.223 -0.079 0.000 2.349 186 L HA 0.524 4.868 4.340 0.007 0.000 0.275 186 L C 0.635 177.454 176.870 -0.085 0.000 1.115 186 L CA -0.006 54.787 54.840 -0.078 0.000 0.820 186 L CB 1.255 43.269 42.059 -0.075 0.000 1.135 186 L HN 0.771 nan 8.230 nan 0.000 0.445 187 S N 0.732 116.374 115.700 -0.097 0.000 2.543 187 S HA 0.191 4.665 4.470 0.007 0.000 0.273 187 S C 0.372 174.899 174.600 -0.122 0.000 1.152 187 S CA -0.617 57.519 58.200 -0.108 0.000 0.910 187 S CB 1.845 65.001 63.200 -0.073 0.000 1.105 187 S HN 0.531 nan 8.310 nan 0.000 0.465 188 S N 2.876 118.490 115.700 -0.143 0.000 2.584 188 S HA -0.008 4.466 4.470 0.007 0.000 0.240 188 S C 1.642 176.162 174.600 -0.133 0.000 0.975 188 S CA 0.608 58.722 58.200 -0.144 0.000 0.949 188 S CB -0.235 62.882 63.200 -0.138 0.000 0.761 188 S HN 0.636 nan 8.310 nan 0.000 0.536 189 R N 1.369 121.810 120.500 -0.098 0.000 2.100 189 R HA 0.119 4.463 4.340 0.007 0.000 0.220 189 R C 1.652 177.896 176.300 -0.093 0.000 1.091 189 R CA 0.624 56.684 56.100 -0.066 0.000 0.986 189 R CB -0.274 30.014 30.300 -0.020 0.000 0.888 189 R HN 0.285 nan 8.270 nan 0.000 0.444 190 N N 1.732 120.373 118.700 -0.097 0.000 2.182 190 N HA -0.227 4.517 4.740 0.007 0.000 0.192 190 N C 1.605 177.035 175.510 -0.133 0.000 1.007 190 N CA 1.594 54.591 53.050 -0.088 0.000 0.873 190 N CB -0.354 38.084 38.487 -0.082 0.000 0.998 190 N HN 0.243 nan 8.380 nan 0.000 0.436 191 A N -0.171 122.486 122.820 -0.271 0.000 2.032 191 A HA -0.161 4.163 4.320 0.007 0.000 0.221 191 A C 1.149 178.502 177.584 -0.385 0.000 1.165 191 A CA 1.177 52.948 52.037 -0.443 0.000 0.645 191 A CB -0.627 17.906 19.000 -0.778 0.000 0.807 191 A HN 0.536 nan 8.150 nan 0.000 0.453 192 Y N -1.080 119.214 120.300 -0.010 0.000 2.660 192 Y HA 0.400 4.949 4.550 -0.002 0.000 0.254 192 Y C 0.061 175.959 175.900 -0.003 0.000 1.176 192 Y CA -1.040 57.057 58.100 -0.005 0.000 1.195 192 Y CB 0.161 38.620 38.460 -0.003 0.000 1.190 192 Y HN 0.056 nan 8.280 nan 0.000 0.535 193 L N 1.308 122.590 121.223 0.099 0.000 2.461 193 L HA 0.106 4.450 4.340 0.007 0.000 0.272 193 L C 1.110 178.015 176.870 0.059 0.000 1.197 193 L CA -0.182 54.694 54.840 0.060 0.000 0.836 193 L CB 0.458 42.529 42.059 0.021 0.000 1.105 193 L HN 0.223 nan 8.230 nan 0.000 0.477 194 T N -0.722 113.856 114.554 0.038 0.000 2.813 194 T HA 0.303 4.657 4.350 0.007 0.000 0.297 194 T C 1.228 175.936 174.700 0.014 0.000 1.036 194 T CA -0.220 61.897 62.100 0.028 0.000 1.044 194 T CB 1.325 70.202 68.868 0.014 0.000 0.993 194 T HN 0.659 nan 8.240 nan 0.000 0.535 195 A N 1.142 123.969 122.820 0.012 0.000 1.892 195 A HA -0.147 4.177 4.320 0.007 0.000 0.218 195 A C 2.200 179.780 177.584 -0.005 0.000 1.188 195 A CA 2.128 54.168 52.037 0.004 0.000 0.631 195 A CB -1.231 17.772 19.000 0.005 0.000 0.822 195 A HN 0.966 nan 8.150 nan 0.000 0.447 196 E N -0.038 120.157 120.200 -0.010 0.000 2.110 196 E HA -0.205 4.149 4.350 0.007 0.000 0.193 196 E C 2.231 178.807 176.600 -0.040 0.000 0.988 196 E CA 1.651 58.038 56.400 -0.021 0.000 0.804 196 E CB -0.249 29.438 29.700 -0.021 0.000 0.745 196 E HN 0.810 nan 8.360 nan 0.000 0.458 197 Q N -0.104 119.672 119.800 -0.041 0.000 2.172 197 Q HA -0.064 4.280 4.340 0.007 0.000 0.200 197 Q C 2.132 178.100 176.000 -0.053 0.000 0.964 197 Q CA 0.881 56.642 55.803 -0.071 0.000 0.855 197 Q CB -0.076 28.629 28.738 -0.054 0.000 0.918 197 Q HN -0.011 nan 8.270 nan 0.000 0.444 198 R N 1.611 122.098 120.500 -0.023 0.000 2.096 198 R HA -0.121 4.223 4.340 0.007 0.000 0.235 198 R C 1.710 178.008 176.300 -0.004 0.000 1.127 198 R CA 1.441 57.535 56.100 -0.010 0.000 0.968 198 R CB -0.057 30.240 30.300 -0.006 0.000 0.861 198 R HN -0.065 nan 8.270 nan 0.000 0.440 199 K N -0.009 120.386 120.400 -0.009 0.000 2.097 199 K HA 0.032 4.356 4.320 0.007 0.000 0.206 199 K C 1.773 178.378 176.600 0.009 0.000 1.049 199 K CA 1.527 57.815 56.287 0.001 0.000 0.933 199 K CB -0.133 32.365 32.500 -0.004 0.000 0.717 199 K HN 0.257 nan 8.250 nan 0.000 0.442 200 I N -0.382 120.172 120.570 -0.026 0.000 2.716 200 I HA -0.108 4.066 4.170 0.007 0.000 0.259 200 I C 2.015 178.171 176.117 0.064 0.000 1.172 200 I CA 0.628 61.905 61.300 -0.038 0.000 1.478 200 I CB -0.253 37.623 38.000 -0.207 0.000 1.104 200 I HN 0.074 nan 8.210 nan 0.000 0.439 201 A N 1.972 124.828 122.820 0.061 0.000 1.948 201 A HA -0.139 4.185 4.320 0.007 0.000 0.220 201 A C -0.169 177.578 177.584 0.272 0.000 1.177 201 A CA 1.712 53.876 52.037 0.212 0.000 0.636 201 A CB -1.888 17.173 19.000 0.102 0.000 0.815 201 A HN 0.281 nan 8.150 nan 0.000 0.449 202 P HA -0.025 nan 4.420 nan 0.000 0.228 202 P C 1.408 178.825 177.300 0.195 0.000 1.151 202 P CA 1.308 64.502 63.100 0.157 0.000 0.770 202 P CB -0.335 31.431 31.700 0.112 0.000 0.786 203 G N -0.208 108.739 108.800 0.245 0.000 2.509 203 G HA2 -0.205 3.759 3.960 0.007 0.000 0.218 203 G HA3 -0.205 3.759 3.960 0.007 0.000 0.218 203 G C 1.320 176.207 174.900 -0.021 0.000 1.124 203 G CA 0.165 45.369 45.100 0.174 0.000 0.776 203 G HN 0.227 nan 8.290 nan 0.000 0.547 204 L N -0.409 120.763 121.223 -0.084 0.000 2.027 204 L HA 0.066 4.410 4.340 0.007 0.000 0.206 204 L C 2.407 179.244 176.870 -0.054 0.000 1.074 204 L CA 1.503 56.192 54.840 -0.253 0.000 0.745 204 L CB -0.884 41.033 42.059 -0.237 0.000 0.898 204 L HN 0.293 nan 8.230 nan 0.000 0.433 205 Y N 0.841 121.092 120.300 -0.082 0.000 2.070 205 Y HA -0.315 4.240 4.550 0.009 0.000 0.280 205 Y C 2.497 178.365 175.900 -0.052 0.000 1.148 205 Y CA 2.162 60.227 58.100 -0.057 0.000 1.125 205 Y CB -0.600 37.843 38.460 -0.028 0.000 0.975 205 Y HN 0.357 nan 8.280 nan 0.000 0.492 206 N N -0.040 118.651 118.700 -0.015 0.000 2.060 206 N HA -0.220 4.524 4.740 0.007 0.000 0.195 206 N C 2.000 177.421 175.510 -0.147 0.000 1.028 206 N CA 1.999 54.985 53.050 -0.107 0.000 0.861 206 N CB -0.939 37.550 38.487 0.004 0.000 1.029 206 N HN 0.332 nan 8.380 nan 0.000 0.428 207 V N 1.447 121.290 119.914 -0.118 0.000 2.427 207 V HA -0.170 3.954 4.120 0.007 0.000 0.248 207 V C 2.340 178.347 176.094 -0.146 0.000 1.051 207 V CA 1.239 63.464 62.300 -0.124 0.000 1.048 207 V CB -0.388 31.354 31.823 -0.134 0.000 0.666 207 V HN 0.300 nan 8.190 nan 0.000 0.456 208 M N -0.062 119.437 119.600 -0.168 0.000 2.065 208 M HA -0.248 4.236 4.480 0.007 0.000 0.259 208 M C 2.066 178.249 176.300 -0.195 0.000 1.069 208 M CA 2.274 57.474 55.300 -0.165 0.000 1.110 208 M CB -0.901 31.614 32.600 -0.142 0.000 1.328 208 M HN 0.470 nan 8.290 nan 0.000 0.405 209 N N -0.186 118.333 118.700 -0.303 0.000 2.094 209 N HA -0.179 4.565 4.740 0.007 0.000 0.191 209 N C 1.807 177.215 175.510 -0.171 0.000 1.023 209 N CA 1.473 54.351 53.050 -0.287 0.000 0.857 209 N CB -0.202 38.034 38.487 -0.417 0.000 1.013 209 N HN 0.287 nan 8.380 nan 0.000 0.426 210 S N 1.317 116.929 115.700 -0.146 0.000 2.353 210 S HA -0.127 4.347 4.470 0.007 0.000 0.222 210 S C 1.933 176.484 174.600 -0.081 0.000 1.035 210 S CA 0.918 59.060 58.200 -0.097 0.000 1.025 210 S CB -0.340 62.812 63.200 -0.081 0.000 0.902 210 S HN 0.225 nan 8.310 nan 0.000 0.440 211 I N 1.798 122.316 120.570 -0.087 0.000 2.151 211 I HA -0.252 3.922 4.170 0.007 0.000 0.243 211 I C 2.902 178.978 176.117 -0.067 0.000 1.080 211 I CA 1.357 62.614 61.300 -0.072 0.000 1.339 211 I CB -0.792 37.163 38.000 -0.076 0.000 1.039 211 I HN 0.448 nan 8.210 nan 0.000 0.409 212 A N 0.589 123.360 122.820 -0.082 0.000 1.865 212 A HA -0.255 4.069 4.320 0.007 0.000 0.217 212 A C 2.209 179.760 177.584 -0.055 0.000 1.191 212 A CA 1.969 53.964 52.037 -0.069 0.000 0.623 212 A CB -0.751 18.198 19.000 -0.084 0.000 0.826 212 A HN 0.472 nan 8.150 nan 0.000 0.444 213 E N -0.178 119.986 120.200 -0.061 0.000 2.097 213 E HA -0.239 4.115 4.350 0.007 0.000 0.196 213 E C 2.107 178.685 176.600 -0.037 0.000 1.000 213 E CA 1.574 57.946 56.400 -0.047 0.000 0.804 213 E CB -0.206 29.464 29.700 -0.049 0.000 0.740 213 E HN 0.596 nan 8.360 nan 0.000 0.454 214 K N 0.614 120.991 120.400 -0.039 0.000 2.044 214 K HA -0.162 4.162 4.320 0.007 0.000 0.210 214 K C 2.267 178.851 176.600 -0.027 0.000 1.049 214 K CA 1.134 57.402 56.287 -0.031 0.000 0.927 214 K CB -0.233 32.248 32.500 -0.033 0.000 0.713 214 K HN 0.129 nan 8.250 nan 0.000 0.443 215 L N 0.570 121.775 121.223 -0.030 0.000 2.042 215 L HA -0.244 4.100 4.340 0.007 0.000 0.210 215 L C 2.422 179.279 176.870 -0.021 0.000 1.076 215 L CA 1.089 55.914 54.840 -0.025 0.000 0.749 215 L CB -0.529 41.514 42.059 -0.028 0.000 0.893 215 L HN 0.166 nan 8.230 nan 0.000 0.432 216 I N 0.526 121.082 120.570 -0.022 0.000 2.118 216 I HA -0.284 3.890 4.170 0.007 0.000 0.241 216 I C 2.148 178.257 176.117 -0.015 0.000 1.070 216 I CA 1.701 62.990 61.300 -0.018 0.000 1.327 216 I CB -0.429 37.560 38.000 -0.019 0.000 1.034 216 I HN 0.160 nan 8.210 nan 0.000 0.405 217 A N 0.500 123.311 122.820 -0.016 0.000 2.416 217 A HA 0.444 4.768 4.320 0.007 0.000 0.252 217 A C 1.322 178.899 177.584 -0.012 0.000 1.353 217 A CA 0.389 52.418 52.037 -0.013 0.000 0.996 217 A CB -1.592 17.400 19.000 -0.014 0.000 0.961 217 A HN 0.651 nan 8.150 nan 0.000 0.523 218 G N 0.362 109.155 108.800 -0.012 0.000 2.374 218 G HA2 -0.238 3.726 3.960 0.007 0.000 0.289 218 G HA3 -0.238 3.726 3.960 0.007 0.000 0.289 218 G C -0.315 174.579 174.900 -0.011 0.000 1.004 218 G CA 0.285 45.379 45.100 -0.010 0.000 1.292 218 G HN 0.634 nan 8.290 nan 0.000 0.502 219 N N -0.413 118.279 118.700 -0.013 0.000 2.442 219 N HA 0.566 5.310 4.740 0.007 0.000 0.274 219 N C 0.856 176.358 175.510 -0.013 0.000 1.002 219 N CA -1.059 51.983 53.050 -0.013 0.000 0.910 219 N CB 1.107 39.585 38.487 -0.016 0.000 1.244 219 N HN 0.155 nan 8.380 nan 0.000 0.492 220 R N 1.224 121.718 120.500 -0.011 0.000 2.509 220 R HA 0.196 4.540 4.340 0.007 0.000 0.300 220 R C -0.361 175.933 176.300 -0.009 0.000 0.985 220 R CA -0.187 55.907 56.100 -0.010 0.000 1.092 220 R CB -0.011 30.284 30.300 -0.008 0.000 1.237 220 R HN 0.483 nan 8.270 nan 0.000 0.546 221 E N 1.056 121.250 120.200 -0.010 0.000 2.323 221 E HA 0.036 4.390 4.350 0.007 0.000 0.313 221 E C 0.583 177.177 176.600 -0.011 0.000 1.236 221 E CA 0.101 56.496 56.400 -0.009 0.000 1.333 221 E CB -0.509 29.186 29.700 -0.009 0.000 1.138 221 E HN 0.234 nan 8.360 nan 0.000 0.492 222 L N 0.957 122.173 121.223 -0.011 0.000 2.023 222 L HA -0.185 4.159 4.340 0.007 0.000 0.205 222 L C 2.121 178.983 176.870 -0.012 0.000 1.073 222 L CA 0.901 55.733 54.840 -0.013 0.000 0.745 222 L CB -0.420 41.632 42.059 -0.012 0.000 0.900 222 L HN 0.406 nan 8.230 nan 0.000 0.435 223 Q N -0.053 119.742 119.800 -0.008 0.000 2.242 223 Q HA -0.311 4.033 4.340 0.007 0.000 0.211 223 Q C 2.068 178.064 176.000 -0.007 0.000 0.992 223 Q CA 2.148 57.947 55.803 -0.006 0.000 0.889 223 Q CB -0.137 28.599 28.738 -0.003 0.000 0.913 223 Q HN 0.406 nan 8.270 nan 0.000 0.422 224 E N 0.694 120.888 120.200 -0.009 0.000 2.051 224 E HA -0.079 4.275 4.350 0.007 0.000 0.189 224 E C 1.639 178.231 176.600 -0.013 0.000 0.979 224 E CA 0.698 57.092 56.400 -0.009 0.000 0.803 224 E CB -0.092 29.603 29.700 -0.008 0.000 0.761 224 E HN 0.315 nan 8.360 nan 0.000 0.451 225 I N 0.341 120.900 120.570 -0.017 0.000 2.361 225 I HA -0.216 3.958 4.170 0.007 0.000 0.251 225 I C 2.108 178.209 176.117 -0.027 0.000 1.133 225 I CA 0.809 62.095 61.300 -0.023 0.000 1.413 225 I CB -0.106 37.878 38.000 -0.027 0.000 1.073 225 I HN 0.197 nan 8.210 nan 0.000 0.424 226 I N 0.155 120.710 120.570 -0.024 0.000 2.233 226 I HA -0.256 3.918 4.170 0.007 0.000 0.243 226 I C 2.735 178.839 176.117 -0.020 0.000 1.093 226 I CA 1.211 62.495 61.300 -0.026 0.000 1.380 226 I CB -0.382 37.605 38.000 -0.022 0.000 1.067 226 I HN 0.172 nan 8.210 nan 0.000 0.413 227 A N 1.228 124.041 122.820 -0.013 0.000 1.851 227 A HA -0.228 4.096 4.320 0.007 0.000 0.216 227 A C 2.292 179.871 177.584 -0.008 0.000 1.195 227 A CA 1.706 53.739 52.037 -0.006 0.000 0.622 227 A CB -1.044 17.955 19.000 -0.003 0.000 0.831 227 A HN 0.365 nan 8.150 nan 0.000 0.444 228 I N -0.220 120.344 120.570 -0.011 0.000 2.181 228 I HA -0.409 3.765 4.170 0.007 0.000 0.247 228 I C 2.937 179.043 176.117 -0.018 0.000 1.081 228 I CA 1.440 62.733 61.300 -0.012 0.000 1.340 228 I CB -0.360 37.631 38.000 -0.015 0.000 1.036 228 I HN 0.422 nan 8.210 nan 0.000 0.417 229 A N 0.119 122.922 122.820 -0.028 0.000 1.873 229 A HA -0.218 4.106 4.320 0.007 0.000 0.215 229 A C 2.204 179.764 177.584 -0.040 0.000 1.186 229 A CA 1.661 53.672 52.037 -0.043 0.000 0.616 229 A CB -0.607 18.359 19.000 -0.058 0.000 0.823 229 A HN 0.433 nan 8.150 nan 0.000 0.442 230 E N -0.688 119.496 120.200 -0.027 0.000 2.153 230 E HA -0.255 4.099 4.350 0.007 0.000 0.194 230 E C 2.232 178.839 176.600 0.011 0.000 0.988 230 E CA 1.329 57.723 56.400 -0.011 0.000 0.811 230 E CB -0.110 29.591 29.700 0.003 0.000 0.746 230 E HN 0.841 nan 8.360 nan 0.000 0.466 231 Q N 1.133 120.938 119.800 0.008 0.000 2.046 231 Q HA -0.209 4.135 4.340 0.007 0.000 0.200 231 Q C 1.673 177.688 176.000 0.026 0.000 0.975 231 Q CA 1.485 57.300 55.803 0.019 0.000 0.836 231 Q CB 0.042 28.788 28.738 0.012 0.000 0.896 231 Q HN 0.231 nan 8.270 nan 0.000 0.428 232 E N 0.483 120.691 120.200 0.012 0.000 2.209 232 E HA -0.165 4.189 4.350 0.007 0.000 0.196 232 E C 2.060 178.685 176.600 0.042 0.000 0.993 232 E CA 1.121 57.531 56.400 0.018 0.000 0.819 232 E CB -0.013 29.684 29.700 -0.004 0.000 0.745 232 E HN 0.413 nan 8.360 nan 0.000 0.477 233 L N 0.864 122.103 121.223 0.027 0.000 2.007 233 L HA -0.164 4.180 4.340 0.007 0.000 0.205 233 L C 2.107 179.101 176.870 0.205 0.000 1.073 233 L CA 0.752 55.631 54.840 0.064 0.000 0.744 233 L CB -0.494 41.524 42.059 -0.070 0.000 0.898 233 L HN 0.130 nan 8.230 nan 0.000 0.435 234 N N 0.406 119.192 118.700 0.144 0.000 2.060 234 N HA -0.269 4.475 4.740 0.007 0.000 0.195 234 N C 1.708 177.285 175.510 0.112 0.000 1.028 234 N CA 1.518 54.649 53.050 0.136 0.000 0.861 234 N CB -0.366 38.174 38.487 0.089 0.000 1.029 234 N HN 0.338 nan 8.380 nan 0.000 0.428 235 E N 0.331 120.583 120.200 0.087 0.000 2.273 235 E HA -0.136 4.218 4.350 0.007 0.000 0.198 235 E C 1.401 178.052 176.600 0.084 0.000 1.002 235 E CA 1.109 57.551 56.400 0.069 0.000 0.828 235 E CB 0.088 29.820 29.700 0.052 0.000 0.747 235 E HN 0.336 nan 8.360 nan 0.000 0.491 236 K N -2.095 118.387 120.400 0.137 0.000 2.361 236 K HA 0.107 4.431 4.320 0.007 0.000 0.194 236 K C 0.878 177.539 176.600 0.102 0.000 1.032 236 K CA 0.524 56.904 56.287 0.156 0.000 1.048 236 K CB 1.082 33.746 32.500 0.274 0.000 0.842 236 K HN 0.207 nan 8.250 nan 0.000 0.526 237 G N 0.341 109.195 108.800 0.091 0.000 2.205 237 G HA2 -0.191 3.773 3.960 0.007 0.000 0.180 237 G HA3 -0.191 3.773 3.960 0.007 0.000 0.180 237 G C -0.143 174.718 174.900 -0.066 0.000 1.004 237 G CA -0.676 44.413 45.100 -0.019 0.000 0.670 237 G HN 0.086 nan 8.290 nan 0.000 0.496 238 F N 1.091 121.072 119.950 0.052 0.000 2.370 238 F HA 0.689 5.220 4.527 0.007 0.000 0.324 238 F C 1.310 177.164 175.800 0.090 0.000 1.116 238 F CA -0.424 57.620 58.000 0.074 0.000 1.123 238 F CB 0.871 39.906 39.000 0.058 0.000 1.238 238 F HN -0.160 nan 8.300 nan 0.000 0.536 239 R N 1.605 122.314 120.500 0.347 0.000 2.246 239 R HA 0.558 4.902 4.340 0.007 0.000 0.332 239 R C -0.472 176.019 176.300 0.319 0.000 0.974 239 R CA -0.821 55.443 56.100 0.274 0.000 0.837 239 R CB 1.232 31.662 30.300 0.216 0.000 1.145 239 R HN 0.727 nan 8.270 nan 0.000 0.467 240 A N 1.965 124.911 122.820 0.210 0.000 2.561 240 A HA -0.083 4.241 4.320 0.007 0.000 0.234 240 A C 0.462 178.167 177.584 0.201 0.000 1.055 240 A CA 0.282 52.407 52.037 0.148 0.000 0.756 240 A CB 0.203 19.250 19.000 0.078 0.000 0.986 240 A HN 0.867 nan 8.150 nan 0.000 0.505 241 D N -0.172 120.322 120.400 0.156 0.000 3.084 241 D HA 0.161 4.805 4.640 0.007 0.000 0.294 241 D C -0.491 175.867 176.300 0.096 0.000 1.165 241 D CA 0.938 55.055 54.000 0.196 0.000 1.008 241 D CB 0.491 41.389 40.800 0.164 0.000 1.266 241 D HN 0.546 nan 8.370 nan 0.000 0.449 242 D N -0.613 119.805 120.400 0.029 0.000 2.871 242 D HA 0.300 4.944 4.640 0.007 0.000 0.209 242 D C -1.513 174.769 176.300 -0.030 0.000 1.292 242 D CA -0.355 53.650 54.000 0.009 0.000 0.869 242 D CB 1.133 41.945 40.800 0.020 0.000 1.663 242 D HN 0.118 nan 8.370 nan 0.000 0.557 243 I N 2.594 123.146 120.570 -0.030 0.000 2.436 243 I HA 0.436 4.610 4.170 0.007 0.000 0.289 243 I C -0.363 175.730 176.117 -0.041 0.000 1.010 243 I CA -0.827 60.442 61.300 -0.051 0.000 1.098 243 I CB 2.000 39.965 38.000 -0.059 0.000 1.266 243 I HN 0.241 nan 8.210 nan 0.000 0.434 244 Q N 5.245 125.013 119.800 -0.054 0.000 2.365 244 Q HA 0.666 5.010 4.340 0.007 0.000 0.269 244 Q C -1.237 174.732 176.000 -0.051 0.000 1.061 244 Q CA -0.466 55.312 55.803 -0.041 0.000 0.816 244 Q CB 3.134 31.853 28.738 -0.030 0.000 1.325 244 Q HN 0.555 nan 8.270 nan 0.000 0.446 245 I N 3.450 123.999 120.570 -0.034 0.000 2.389 245 I HA 0.564 4.738 4.170 0.007 0.000 0.288 245 I C -0.536 175.571 176.117 -0.017 0.000 0.999 245 I CA -0.735 60.545 61.300 -0.033 0.000 1.129 245 I CB 1.033 39.015 38.000 -0.031 0.000 1.288 245 I HN 0.379 nan 8.210 nan 0.000 0.444 246 R N 3.896 124.389 120.500 -0.012 0.000 2.698 246 R HA 0.278 4.622 4.340 0.007 0.000 0.275 246 R C -1.069 175.237 176.300 0.009 0.000 1.001 246 R CA -0.954 55.149 56.100 0.006 0.000 0.896 246 R CB 2.184 32.498 30.300 0.024 0.000 1.218 246 R HN 0.631 nan 8.270 nan 0.000 0.462 247 D N 1.408 121.814 120.400 0.010 0.000 2.506 247 D HA -0.054 4.590 4.640 0.007 0.000 0.234 247 D C 0.546 176.858 176.300 0.019 0.000 1.143 247 D CA 0.431 54.437 54.000 0.009 0.000 0.871 247 D CB 1.181 41.984 40.800 0.006 0.000 1.190 247 D HN 0.600 nan 8.370 nan 0.000 0.459 248 A N 3.925 126.757 122.820 0.019 0.000 2.072 248 A HA -0.078 4.247 4.320 0.007 0.000 0.216 248 A C 1.581 179.180 177.584 0.025 0.000 1.156 248 A CA 0.784 52.841 52.037 0.033 0.000 0.701 248 A CB 0.206 19.224 19.000 0.030 0.000 0.816 248 A HN 0.653 nan 8.150 nan 0.000 0.458 249 D N -1.336 119.069 120.400 0.008 0.000 2.338 249 D HA -0.016 4.628 4.640 0.007 0.000 0.224 249 D C 1.603 177.892 176.300 -0.019 0.000 0.967 249 D CA 1.355 55.350 54.000 -0.008 0.000 0.896 249 D CB -0.253 40.543 40.800 -0.006 0.000 1.028 249 D HN 0.270 nan 8.370 nan 0.000 0.493 250 T N 1.288 115.837 114.554 -0.009 0.000 2.904 250 T HA 0.015 4.369 4.350 0.007 0.000 0.267 250 T C 1.545 176.238 174.700 -0.013 0.000 1.059 250 T CA 0.184 62.277 62.100 -0.012 0.000 1.137 250 T CB 0.177 69.042 68.868 -0.004 0.000 0.879 250 T HN 0.164 nan 8.240 nan 0.000 0.467 251 L N -0.675 120.551 121.223 0.005 0.000 4.739 251 L HA -0.225 4.119 4.340 0.007 0.000 0.437 251 L C 0.407 177.292 176.870 0.025 0.000 1.117 251 L CA 0.229 55.086 54.840 0.028 0.000 0.970 251 L CB -1.746 40.326 42.059 0.021 0.000 1.965 251 L HN 0.311 nan 8.230 nan 0.000 0.872 252 L N -0.582 120.648 121.223 0.012 0.000 2.874 252 L HA 0.353 4.697 4.340 0.007 0.000 0.229 252 L C 0.985 177.862 176.870 0.011 0.000 1.200 252 L CA -0.965 53.882 54.840 0.012 0.000 0.976 252 L CB 0.128 42.190 42.059 0.006 0.000 1.887 252 L HN -0.081 nan 8.230 nan 0.000 0.543 253 E N 1.394 121.599 120.200 0.008 0.000 2.442 253 E HA 0.106 4.460 4.350 0.007 0.000 0.262 253 E C -0.376 176.226 176.600 0.003 0.000 1.004 253 E CA 0.112 56.515 56.400 0.005 0.000 0.928 253 E CB 0.140 29.842 29.700 0.005 0.000 0.937 253 E HN 0.285 nan 8.360 nan 0.000 0.446 254 L N 1.794 123.018 121.223 0.001 0.000 2.482 254 L HA 0.024 4.368 4.340 0.007 0.000 0.273 254 L C 1.264 178.134 176.870 -0.001 0.000 1.228 254 L CA 0.495 55.335 54.840 -0.001 0.000 0.827 254 L CB 0.124 42.181 42.059 -0.004 0.000 1.099 254 L HN 0.762 nan 8.230 nan 0.000 0.494 255 T N -2.425 112.129 114.554 -0.001 0.000 2.551 255 T HA 0.228 4.582 4.350 0.007 0.000 0.249 255 T C 0.551 175.251 174.700 -0.002 0.000 0.851 255 T CA -0.261 61.838 62.100 -0.001 0.000 1.149 255 T CB 1.027 69.894 68.868 -0.000 0.000 1.456 255 T HN 0.708 nan 8.240 nan 0.000 0.514 256 E N -0.174 120.025 120.200 -0.001 0.000 2.364 256 E HA 0.075 4.429 4.350 0.007 0.000 0.196 256 E C 1.004 177.603 176.600 -0.001 0.000 0.990 256 E CA 0.312 56.711 56.400 -0.002 0.000 0.886 256 E CB -0.306 29.393 29.700 -0.001 0.000 0.866 256 E HN 0.536 nan 8.360 nan 0.000 0.493 257 T N 0.735 115.289 114.554 -0.001 0.000 3.252 257 T HA 0.119 4.473 4.350 0.007 0.000 0.250 257 T C 0.297 174.997 174.700 -0.000 0.000 1.123 257 T CA -0.040 62.060 62.100 -0.000 0.000 1.006 257 T CB 0.200 69.067 68.868 -0.000 0.000 0.992 257 T HN -0.042 nan 8.240 nan 0.000 0.547 258 S N 1.981 117.681 115.700 -0.000 0.000 2.499 258 S HA 0.177 4.651 4.470 0.007 0.000 0.275 258 S C 1.463 176.063 174.600 0.000 0.000 1.257 258 S CA -0.733 57.467 58.200 -0.000 0.000 1.050 258 S CB 1.139 64.338 63.200 -0.001 0.000 0.937 258 S HN 0.610 nan 8.310 nan 0.000 0.490 259 K N 4.148 124.549 120.400 0.001 0.000 2.063 259 K HA 0.172 4.497 4.320 0.007 0.000 0.204 259 K C 0.090 176.691 176.600 0.003 0.000 1.039 259 K CA 0.373 56.661 56.287 0.002 0.000 0.957 259 K CB 0.157 32.659 32.500 0.004 0.000 0.764 259 K HN 0.355 nan 8.250 nan 0.000 0.447 260 R N 0.806 121.308 120.500 0.004 0.000 2.534 260 R HA 0.498 4.842 4.340 0.007 0.000 0.301 260 R C -1.255 175.047 176.300 0.004 0.000 0.961 260 R CA -0.681 55.422 56.100 0.005 0.000 0.871 260 R CB 2.151 32.457 30.300 0.010 0.000 1.170 260 R HN 0.312 nan 8.270 nan 0.000 0.446 261 A N 2.308 125.127 122.820 -0.001 0.000 2.304 261 A HA 0.501 4.825 4.320 0.007 0.000 0.301 261 A C -0.551 177.030 177.584 -0.005 0.000 1.132 261 A CA -0.566 51.468 52.037 -0.005 0.000 0.819 261 A CB 1.448 20.440 19.000 -0.013 0.000 1.094 261 A HN 0.446 nan 8.150 nan 0.000 0.492 262 V N 3.504 123.414 119.914 -0.007 0.000 2.555 262 V HA 0.587 4.711 4.120 0.007 0.000 0.302 262 V C -0.679 175.379 176.094 -0.061 0.000 1.038 262 V CA -0.676 61.609 62.300 -0.025 0.000 0.887 262 V CB 1.316 33.136 31.823 -0.005 0.000 0.991 262 V HN 0.687 nan 8.190 nan 0.000 0.434 263 I N 7.346 127.865 120.570 -0.085 0.000 2.321 263 I HA 0.419 4.593 4.170 0.007 0.000 0.291 263 I C -0.596 175.423 176.117 -0.163 0.000 0.998 263 I CA -0.283 60.954 61.300 -0.105 0.000 1.227 263 I CB 1.354 39.300 38.000 -0.090 0.000 1.368 263 I HN 0.375 nan 8.210 nan 0.000 0.466 264 L N 6.785 127.899 121.223 -0.180 0.000 2.305 264 L HA 0.815 5.159 4.340 0.007 0.000 0.284 264 L C -0.097 176.676 176.870 -0.162 0.000 1.013 264 L CA -0.468 54.229 54.840 -0.239 0.000 0.819 264 L CB 1.500 43.369 42.059 -0.318 0.000 1.227 264 L HN 0.665 nan 8.230 nan 0.000 0.417 265 A N 3.087 125.813 122.820 -0.156 0.000 2.386 265 A HA 0.982 5.306 4.320 0.007 0.000 0.311 265 A C -0.855 176.647 177.584 -0.136 0.000 1.068 265 A CA -0.428 51.529 52.037 -0.133 0.000 0.743 265 A CB 1.895 20.813 19.000 -0.137 0.000 1.258 265 A HN 0.779 nan 8.150 nan 0.000 0.429 266 A N 0.569 123.309 122.820 -0.132 0.000 2.488 266 A HA 0.971 5.295 4.320 0.007 0.000 0.298 266 A C -0.536 176.949 177.584 -0.164 0.000 1.044 266 A CA 0.121 52.063 52.037 -0.158 0.000 0.693 266 A CB 1.320 20.231 19.000 -0.148 0.000 1.272 266 A HN 2.655 nan 8.150 nan 0.000 0.402 267 A N 0.487 123.177 122.820 -0.218 0.000 2.605 267 A HA 0.679 5.003 4.320 0.007 0.000 0.294 267 A C -1.998 175.534 177.584 -0.087 0.000 1.062 267 A CA -0.497 51.481 52.037 -0.098 0.000 0.682 267 A CB 0.619 19.567 19.000 -0.086 0.000 1.278 267 A HN 1.042 nan 8.150 nan 0.000 0.410 268 W N 1.020 122.448 121.300 0.213 0.000 2.338 268 W HA 0.549 5.212 4.660 0.006 0.000 0.307 268 W C -0.082 176.536 176.519 0.165 0.000 1.167 268 W CA -0.234 57.208 57.345 0.162 0.000 1.208 268 W CB 1.492 31.007 29.460 0.092 0.000 1.228 268 W HN 0.401 nan 8.180 nan 0.000 0.499 269 L N 5.455 126.839 121.223 0.269 0.000 2.397 269 L HA 0.372 4.716 4.340 0.007 0.000 0.263 269 L C 1.094 178.022 176.870 0.097 0.000 1.136 269 L CA 0.511 55.364 54.840 0.023 0.000 1.019 269 L CB -0.488 41.533 42.059 -0.064 0.000 1.352 269 L HN 0.819 nan 8.230 nan 0.000 0.420 270 G N 2.695 111.556 108.800 0.101 0.000 2.774 270 G HA2 -0.403 3.561 3.960 0.007 0.000 0.342 270 G HA3 -0.403 3.561 3.960 0.007 0.000 0.342 270 G C 0.828 175.827 174.900 0.165 0.000 1.185 270 G CA 0.662 45.816 45.100 0.090 0.000 0.956 270 G HN 0.482 nan 8.290 nan 0.000 0.561 271 Q N 1.144 121.039 119.800 0.159 0.000 2.384 271 Q HA 0.507 4.851 4.340 0.007 0.000 0.207 271 Q C 1.370 177.610 176.000 0.400 0.000 0.904 271 Q CA 0.750 56.674 55.803 0.201 0.000 0.933 271 Q CB 0.695 29.495 28.738 0.104 0.000 1.077 271 Q HN 0.890 nan 8.270 nan 0.000 0.522 272 A N 1.830 124.839 122.820 0.315 0.000 2.354 272 A HA 0.429 4.753 4.320 0.007 0.000 0.269 272 A C -0.159 177.499 177.584 0.124 0.000 1.109 272 A CA -0.261 51.903 52.037 0.211 0.000 0.800 272 A CB 0.334 19.392 19.000 0.097 0.000 1.045 272 A HN 0.158 nan 8.150 nan 0.000 0.489 273 R N 3.087 123.473 120.500 -0.191 0.000 2.371 273 R HA 0.536 4.880 4.340 0.007 0.000 0.312 273 R C -1.646 174.437 176.300 -0.363 0.000 0.980 273 R CA -0.338 55.346 56.100 -0.693 0.000 0.867 273 R CB 0.450 29.898 30.300 -1.419 0.000 1.163 273 R HN 0.731 nan 8.270 nan 0.000 0.492 274 L N 5.520 126.599 121.223 -0.240 0.000 2.289 274 L HA 0.464 4.808 4.340 0.007 0.000 0.285 274 L C -0.464 176.321 176.870 -0.142 0.000 1.049 274 L CA -1.008 53.768 54.840 -0.108 0.000 0.804 274 L CB 1.454 43.539 42.059 0.043 0.000 1.195 274 L HN 0.530 nan 8.230 nan 0.000 0.428 275 I N 2.928 123.432 120.570 -0.109 0.000 2.562 275 I HA 0.575 4.749 4.170 0.007 0.000 0.301 275 I C -0.364 175.710 176.117 -0.071 0.000 1.003 275 I CA -0.016 61.224 61.300 -0.099 0.000 1.127 275 I CB 1.791 39.743 38.000 -0.079 0.000 1.304 275 I HN 0.485 nan 8.210 nan 0.000 0.446 276 D N 2.592 122.943 120.400 -0.083 0.000 2.683 276 D HA 0.378 5.022 4.640 0.007 0.000 0.246 276 D C -1.746 174.495 176.300 -0.099 0.000 1.238 276 D CA -0.421 53.543 54.000 -0.060 0.000 0.759 276 D CB 1.657 42.441 40.800 -0.026 0.000 1.349 276 D HN 0.615 nan 8.370 nan 0.000 0.426 277 N N 0.371 119.022 118.700 -0.082 0.000 2.853 277 N HA 0.580 5.324 4.740 0.007 0.000 0.258 277 N C -1.722 173.761 175.510 -0.046 0.000 1.444 277 N CA -0.669 52.307 53.050 -0.123 0.000 0.837 277 N CB 1.987 40.324 38.487 -0.249 0.000 1.489 277 N HN 0.301 nan 8.380 nan 0.000 0.529 278 Q N 0.051 119.817 119.800 -0.056 0.000 2.352 278 Q HA 0.416 4.760 4.340 0.007 0.000 0.270 278 Q C -1.624 174.365 176.000 -0.018 0.000 1.006 278 Q CA -0.585 55.210 55.803 -0.013 0.000 0.880 278 Q CB 1.878 30.607 28.738 -0.015 0.000 1.392 278 Q HN 0.755 nan 8.270 nan 0.000 0.401 279 S N 1.139 116.844 115.700 0.007 0.000 2.585 279 S HA 0.701 5.175 4.470 0.007 0.000 0.277 279 S C -0.887 173.714 174.600 0.002 0.000 1.241 279 S CA -0.443 57.762 58.200 0.009 0.000 1.041 279 S CB 1.415 64.632 63.200 0.027 0.000 0.987 279 S HN 0.381 nan 8.310 nan 0.000 0.512 280 V N 2.757 122.669 119.914 -0.002 0.000 2.733 280 V HA 0.368 4.492 4.120 0.007 0.000 0.306 280 V C -0.309 175.783 176.094 -0.002 0.000 1.084 280 V CA -0.879 61.417 62.300 -0.007 0.000 0.905 280 V CB 2.325 34.137 31.823 -0.019 0.000 1.010 280 V HN 0.944 nan 8.190 nan 0.000 0.424 281 T N 5.508 120.061 114.554 -0.001 0.000 2.869 281 T HA 0.647 5.001 4.350 0.007 0.000 0.295 281 T C -0.254 174.444 174.700 -0.002 0.000 0.987 281 T CA -0.255 61.846 62.100 0.001 0.000 1.109 281 T CB 0.941 69.811 68.868 0.004 0.000 0.932 281 T HN 0.526 nan 8.240 nan 0.000 0.518 282 L N 0.000 121.222 121.223 -0.001 0.000 2.949 282 L HA 0.000 4.344 4.340 0.007 0.000 0.249 282 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 282 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502