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 1ba2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGTKI LLINPTRSDA VGNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GIAGTSAARE RGEGFQQAVA DATA SEQUENCE AHKFNVLASQ PADFDRIKGL NVMQNLLTAH PDVQAVFAQN DEMALGALRA DATA SEQUENCE LQTAGKSDVM VVGFDGTPDG EKAVNDGKLA ATIAQLPDQI GAKGVETADK DATA SEQUENCE VLKGEKVQAK YPVDLKLVVK Q 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.597 176.600 -0.005 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 1 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 2 D N 1.190 121.589 120.400 -0.001 0.000 2.360 2 D HA 0.229 4.868 4.640 -0.002 0.000 0.242 2 D C -0.323 176.092 176.300 0.191 0.000 1.184 2 D CA 0.445 54.509 54.000 0.107 0.000 0.930 2 D CB 0.842 41.753 40.800 0.184 0.000 1.161 2 D HN 0.250 nan 8.370 nan 0.000 0.447 3 T N 0.702 115.348 114.554 0.153 0.000 2.829 3 T HA 0.566 4.915 4.350 -0.002 0.000 0.280 3 T C 0.043 174.783 174.700 0.066 0.000 0.999 3 T CA -0.500 61.669 62.100 0.116 0.000 0.983 3 T CB 0.684 69.588 68.868 0.061 0.000 0.968 3 T HN 0.122 nan 8.240 nan 0.000 0.446 4 I N 2.533 123.114 120.570 0.017 0.000 2.377 4 I HA 0.619 4.788 4.170 -0.002 0.000 0.293 4 I C 0.204 176.300 176.117 -0.036 0.000 0.987 4 I CA -0.862 60.393 61.300 -0.075 0.000 1.185 4 I CB 1.505 39.382 38.000 -0.204 0.000 1.341 4 I HN 0.641 nan 8.210 nan 0.000 0.455 5 A N 6.872 129.673 122.820 -0.033 0.000 2.304 5 A HA 0.747 5.066 4.320 -0.002 0.000 0.323 5 A C -1.061 176.511 177.584 -0.020 0.000 1.195 5 A CA -0.451 51.576 52.037 -0.017 0.000 0.826 5 A CB 1.118 20.114 19.000 -0.008 0.000 1.184 5 A HN 0.600 nan 8.150 nan 0.000 0.496 6 L N 3.656 124.872 121.223 -0.011 0.000 2.325 6 L HA 0.659 4.998 4.340 -0.002 0.000 0.281 6 L C -1.102 175.770 176.870 0.003 0.000 1.004 6 L CA -0.252 54.585 54.840 -0.005 0.000 0.823 6 L CB 1.748 43.805 42.059 -0.003 0.000 1.236 6 L HN 0.353 nan 8.230 nan 0.000 0.415 7 V N 6.146 126.064 119.914 0.007 0.000 2.333 7 V HA 0.440 4.559 4.120 -0.002 0.000 0.274 7 V C -0.054 176.046 176.094 0.009 0.000 1.028 7 V CA -0.583 61.720 62.300 0.004 0.000 0.851 7 V CB 1.363 33.188 31.823 0.002 0.000 1.000 7 V HN 0.621 nan 8.190 nan 0.000 0.456 8 V N 5.390 125.305 119.914 0.002 0.000 2.472 8 V HA 0.312 4.431 4.120 -0.002 0.000 0.290 8 V C 1.497 177.546 176.094 -0.077 0.000 1.037 8 V CA 0.671 62.972 62.300 0.001 0.000 0.908 8 V CB 2.286 34.132 31.823 0.039 0.000 0.985 8 V HN 1.060 nan 8.190 nan 0.000 0.454 9 S N 4.341 119.947 115.700 -0.156 0.000 2.365 9 S HA -0.113 4.356 4.470 -0.002 0.000 0.225 9 S C 0.900 175.323 174.600 -0.294 0.000 1.039 9 S CA 1.665 59.712 58.200 -0.254 0.000 1.033 9 S CB -0.295 62.677 63.200 -0.380 0.000 0.887 9 S HN 1.090 nan 8.310 nan 0.000 0.447 10 T N -1.354 112.946 114.554 -0.422 0.000 2.769 10 T HA 0.588 4.937 4.350 -0.002 0.000 0.306 10 T C -1.120 173.506 174.700 -0.123 0.000 1.400 10 T CA -0.788 61.153 62.100 -0.265 0.000 1.007 10 T CB 1.227 69.927 68.868 -0.280 0.000 1.392 10 T HN 0.184 nan 8.240 nan 0.000 0.500 11 L N 2.949 124.165 121.223 -0.012 0.000 3.267 11 L HA 0.324 4.663 4.340 -0.002 0.000 0.289 11 L C 1.169 178.092 176.870 0.088 0.000 1.260 11 L CA -0.221 54.665 54.840 0.076 0.000 1.034 11 L CB 0.252 42.343 42.059 0.052 0.000 1.413 11 L HN 0.679 nan 8.230 nan 0.000 0.594 12 N N -0.661 118.087 118.700 0.079 0.000 2.314 12 N HA -0.003 4.736 4.740 -0.002 0.000 0.200 12 N C 0.029 175.611 175.510 0.121 0.000 1.135 12 N CA 0.047 53.144 53.050 0.077 0.000 0.835 12 N CB 0.011 38.524 38.487 0.043 0.000 0.989 12 N HN 0.240 nan 8.380 nan 0.000 0.478 13 N N -0.297 118.525 118.700 0.203 0.000 2.264 13 N HA 0.428 5.166 4.740 -0.002 0.000 0.288 13 N C -2.422 173.212 175.510 0.207 0.000 1.094 13 N CA -1.822 51.363 53.050 0.226 0.000 0.817 13 N CB 2.144 40.843 38.487 0.353 0.000 1.604 13 N HN -0.323 nan 8.380 nan 0.000 0.473 14 P HA -0.069 nan 4.420 nan 0.000 0.216 14 P C 1.107 178.433 177.300 0.043 0.000 1.150 14 P CA 1.002 64.146 63.100 0.074 0.000 0.843 14 P CB -0.024 31.706 31.700 0.051 0.000 0.787 15 F N -0.671 119.195 119.950 -0.139 0.000 2.126 15 F HA -0.187 4.338 4.527 -0.003 0.000 0.299 15 F C 1.844 177.398 175.800 -0.411 0.000 1.096 15 F CA 1.567 59.367 58.000 -0.333 0.000 1.255 15 F CB -0.650 38.029 39.000 -0.534 0.000 0.997 15 F HN -0.226 nan 8.300 nan 0.000 0.479 16 F N -0.590 119.475 119.950 0.191 0.000 2.293 16 F HA -0.070 4.455 4.527 -0.003 0.000 0.297 16 F C 2.259 178.051 175.800 -0.014 0.000 1.089 16 F CA 0.920 58.970 58.000 0.085 0.000 1.377 16 F CB -1.166 37.917 39.000 0.138 0.000 1.051 16 F HN -0.224 nan 8.300 nan 0.000 0.511 17 V N -1.090 118.897 119.914 0.122 0.000 2.343 17 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 17 V C 2.345 178.423 176.094 -0.028 0.000 1.051 17 V CA 2.084 64.414 62.300 0.050 0.000 1.036 17 V CB -0.897 30.953 31.823 0.045 0.000 0.654 17 V HN 0.274 nan 8.190 nan 0.000 0.451 18 S N -0.143 115.495 115.700 -0.103 0.000 2.368 18 S HA -0.164 4.305 4.470 -0.002 0.000 0.225 18 S C 1.911 176.397 174.600 -0.189 0.000 1.030 18 S CA 1.772 59.876 58.200 -0.161 0.000 0.999 18 S CB -0.395 62.662 63.200 -0.239 0.000 0.844 18 S HN 0.540 nan 8.310 nan 0.000 0.459 19 L N 1.685 122.756 121.223 -0.253 0.000 2.012 19 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 19 L C 2.396 179.220 176.870 -0.076 0.000 1.073 19 L CA 1.788 56.511 54.840 -0.195 0.000 0.748 19 L CB -0.327 41.638 42.059 -0.156 0.000 0.891 19 L HN 0.212 nan 8.230 nan 0.000 0.431 20 K N -0.501 119.884 120.400 -0.024 0.000 2.026 20 K HA -0.227 4.092 4.320 -0.002 0.000 0.208 20 K C 1.715 178.302 176.600 -0.022 0.000 1.048 20 K CA 1.978 58.263 56.287 -0.004 0.000 0.929 20 K CB -0.166 32.349 32.500 0.024 0.000 0.713 20 K HN 0.383 nan 8.250 nan 0.000 0.439 21 D N -0.174 120.206 120.400 -0.033 0.000 2.123 21 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 21 D C 1.816 178.091 176.300 -0.042 0.000 0.992 21 D CA 1.462 55.441 54.000 -0.034 0.000 0.833 21 D CB -0.469 40.308 40.800 -0.039 0.000 0.954 21 D HN 0.500 nan 8.370 nan 0.000 0.455 22 G N 0.564 109.327 108.800 -0.062 0.000 2.408 22 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.217 22 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.217 22 G C 1.705 176.576 174.900 -0.049 0.000 1.150 22 G CA 1.060 46.122 45.100 -0.063 0.000 0.776 22 G HN 0.390 nan 8.290 nan 0.000 0.542 23 A N 0.331 123.123 122.820 -0.047 0.000 1.873 23 A HA -0.074 4.245 4.320 -0.002 0.000 0.215 23 A C 2.300 179.870 177.584 -0.024 0.000 1.186 23 A CA 2.232 54.245 52.037 -0.039 0.000 0.616 23 A CB -0.493 18.486 19.000 -0.034 0.000 0.823 23 A HN 0.402 nan 8.150 nan 0.000 0.442 24 Q N 0.088 119.878 119.800 -0.017 0.000 2.030 24 Q HA -0.189 4.149 4.340 -0.002 0.000 0.204 24 Q C 2.055 178.055 176.000 -0.000 0.000 0.986 24 Q CA 2.461 58.262 55.803 -0.004 0.000 0.843 24 Q CB -0.329 28.407 28.738 -0.004 0.000 0.904 24 Q HN 0.628 nan 8.270 nan 0.000 0.420 25 K N -0.382 120.012 120.400 -0.010 0.000 2.063 25 K HA -0.243 4.076 4.320 -0.002 0.000 0.208 25 K C 2.029 178.628 176.600 -0.002 0.000 1.048 25 K CA 1.698 57.980 56.287 -0.008 0.000 0.928 25 K CB -0.153 32.336 32.500 -0.019 0.000 0.713 25 K HN 0.205 nan 8.250 nan 0.000 0.442 26 E N 0.021 120.216 120.200 -0.008 0.000 2.150 26 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 26 E C 1.559 178.180 176.600 0.033 0.000 0.985 26 E CA 1.206 57.606 56.400 0.000 0.000 0.814 26 E CB -0.083 29.605 29.700 -0.022 0.000 0.752 26 E HN 0.381 nan 8.360 nan 0.000 0.466 27 A N 1.020 123.862 122.820 0.037 0.000 1.858 27 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 27 A C 1.859 179.505 177.584 0.103 0.000 1.190 27 A CA 1.906 54.000 52.037 0.095 0.000 0.617 27 A CB -0.791 18.249 19.000 0.066 0.000 0.827 27 A HN 0.284 nan 8.150 nan 0.000 0.443 28 D N -0.301 120.130 120.400 0.052 0.000 2.104 28 D HA -0.186 4.453 4.640 -0.002 0.000 0.194 28 D C 1.855 178.170 176.300 0.024 0.000 0.994 28 D CA 1.632 55.651 54.000 0.031 0.000 0.830 28 D CB -0.346 40.463 40.800 0.015 0.000 0.959 28 D HN 0.575 nan 8.370 nan 0.000 0.452 29 K N 0.541 120.956 120.400 0.025 0.000 2.032 29 K HA -0.095 4.224 4.320 -0.002 0.000 0.209 29 K C 1.939 178.552 176.600 0.022 0.000 1.048 29 K CA 0.833 57.130 56.287 0.016 0.000 0.927 29 K CB -0.136 32.371 32.500 0.012 0.000 0.712 29 K HN 0.159 nan 8.250 nan 0.000 0.441 30 L N -0.159 121.101 121.223 0.062 0.000 2.599 30 L HA 0.119 4.458 4.340 -0.002 0.000 0.230 30 L C 0.979 177.824 176.870 -0.042 0.000 1.141 30 L CA 0.450 55.332 54.840 0.071 0.000 0.877 30 L CB 0.104 42.299 42.059 0.227 0.000 1.009 30 L HN 0.567 nan 8.230 nan 0.000 0.447 31 G N -0.858 107.913 108.800 -0.048 0.000 2.137 31 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.237 31 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.237 31 G C -0.189 174.577 174.900 -0.224 0.000 1.002 31 G CA -0.296 44.719 45.100 -0.142 0.000 0.702 31 G HN 0.277 nan 8.290 nan 0.000 0.515 32 Y N 0.041 120.334 120.300 -0.012 0.000 2.496 32 Y HA 0.542 5.091 4.550 -0.001 0.000 0.331 32 Y C 0.692 176.587 175.900 -0.009 0.000 1.140 32 Y CA -0.987 57.106 58.100 -0.011 0.000 1.166 32 Y CB 1.090 39.543 38.460 -0.013 0.000 1.249 32 Y HN 0.148 nan 8.280 nan 0.000 0.479 33 N N 2.081 120.890 118.700 0.181 0.000 2.438 33 N HA 0.283 5.022 4.740 -0.002 0.000 0.282 33 N C -1.868 173.696 175.510 0.091 0.000 1.037 33 N CA -0.426 52.682 53.050 0.098 0.000 0.942 33 N CB 0.928 39.453 38.487 0.063 0.000 1.136 33 N HN 0.544 nan 8.380 nan 0.000 0.481 34 L N 4.794 126.049 121.223 0.055 0.000 2.287 34 L HA 0.415 4.754 4.340 -0.002 0.000 0.287 34 L C -0.986 175.895 176.870 0.019 0.000 1.022 34 L CA -0.589 54.268 54.840 0.028 0.000 0.814 34 L CB 1.458 43.527 42.059 0.017 0.000 1.217 34 L HN 0.233 nan 8.230 nan 0.000 0.420 35 V N 6.064 125.985 119.914 0.012 0.000 2.407 35 V HA 0.473 4.592 4.120 -0.002 0.000 0.278 35 V C -0.375 175.722 176.094 0.005 0.000 1.037 35 V CA -0.497 61.809 62.300 0.009 0.000 0.900 35 V CB 1.744 33.572 31.823 0.009 0.000 0.983 35 V HN 0.519 nan 8.190 nan 0.000 0.459 36 V N 7.014 126.932 119.914 0.006 0.000 2.444 36 V HA 0.504 4.623 4.120 -0.002 0.000 0.294 36 V C -0.350 175.747 176.094 0.005 0.000 1.022 36 V CA -0.507 61.797 62.300 0.006 0.000 0.850 36 V CB 1.665 33.493 31.823 0.009 0.000 0.992 36 V HN 0.612 nan 8.190 nan 0.000 0.426 37 L N 3.730 124.955 121.223 0.002 0.000 2.333 37 L HA 0.576 4.914 4.340 -0.002 0.000 0.280 37 L C -0.620 176.246 176.870 -0.006 0.000 1.004 37 L CA -0.558 54.281 54.840 -0.001 0.000 0.820 37 L CB 1.977 44.034 42.059 -0.003 0.000 1.247 37 L HN 0.537 nan 8.230 nan 0.000 0.416 38 D N 1.202 121.597 120.400 -0.009 0.000 2.295 38 D HA 0.147 4.786 4.640 -0.002 0.000 0.248 38 D C 0.611 176.894 176.300 -0.028 0.000 1.154 38 D CA -0.026 53.962 54.000 -0.019 0.000 0.857 38 D CB 1.744 42.536 40.800 -0.012 0.000 1.117 38 D HN 0.358 nan 8.370 nan 0.000 0.468 39 S N 2.467 118.140 115.700 -0.045 0.000 2.562 39 S HA -0.059 4.410 4.470 -0.002 0.000 0.221 39 S C 0.592 175.161 174.600 -0.052 0.000 0.975 39 S CA 0.034 58.206 58.200 -0.046 0.000 0.918 39 S CB -0.203 62.964 63.200 -0.054 0.000 0.772 39 S HN 0.665 nan 8.310 nan 0.000 0.531 40 Q N 0.851 120.615 119.800 -0.059 0.000 2.461 40 Q HA -0.238 4.101 4.340 -0.002 0.000 0.273 40 Q C -0.263 175.698 176.000 -0.065 0.000 1.163 40 Q CA 0.324 56.095 55.803 -0.054 0.000 0.929 40 Q CB -1.563 27.156 28.738 -0.032 0.000 1.334 40 Q HN 0.394 nan 8.270 nan 0.000 0.499 41 N N -0.520 118.122 118.700 -0.096 0.000 2.708 41 N HA -0.178 4.560 4.740 -0.002 0.000 0.251 41 N C -0.921 174.553 175.510 -0.059 0.000 1.123 41 N CA 1.363 54.357 53.050 -0.093 0.000 0.739 41 N CB -0.683 37.752 38.487 -0.086 0.000 1.113 41 N HN 0.540 nan 8.380 nan 0.000 0.561 42 N N 0.356 119.027 118.700 -0.048 0.000 2.417 42 N HA 0.285 5.024 4.740 -0.002 0.000 0.274 42 N C -1.686 173.806 175.510 -0.029 0.000 0.987 42 N CA -1.712 51.318 53.050 -0.033 0.000 0.912 42 N CB 1.621 40.092 38.487 -0.026 0.000 1.177 42 N HN -0.096 nan 8.380 nan 0.000 0.490 43 P HA -0.029 nan 4.420 nan 0.000 0.221 43 P C 0.815 178.107 177.300 -0.014 0.000 1.150 43 P CA 0.729 63.817 63.100 -0.019 0.000 0.800 43 P CB 0.382 32.073 31.700 -0.015 0.000 0.787 44 A N 0.576 123.388 122.820 -0.013 0.000 1.897 44 A HA -0.139 4.179 4.320 -0.002 0.000 0.215 44 A C 2.366 179.943 177.584 -0.011 0.000 1.181 44 A CA 1.904 53.934 52.037 -0.010 0.000 0.620 44 A CB -1.003 17.992 19.000 -0.009 0.000 0.821 44 A HN 0.069 nan 8.150 nan 0.000 0.443 45 K N 0.495 120.887 120.400 -0.014 0.000 2.097 45 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 45 K C 1.921 178.511 176.600 -0.015 0.000 1.050 45 K CA 1.836 58.115 56.287 -0.015 0.000 0.938 45 K CB -0.233 32.256 32.500 -0.018 0.000 0.718 45 K HN 0.632 nan 8.250 nan 0.000 0.442 46 E N -0.134 120.056 120.200 -0.018 0.000 2.047 46 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 46 E C 1.916 178.511 176.600 -0.009 0.000 0.987 46 E CA 1.212 57.603 56.400 -0.016 0.000 0.799 46 E CB -0.197 29.491 29.700 -0.020 0.000 0.752 46 E HN 0.269 nan 8.360 nan 0.000 0.449 47 L N 1.130 122.348 121.223 -0.008 0.000 2.017 47 L HA -0.097 4.241 4.340 -0.002 0.000 0.208 47 L C 2.327 179.195 176.870 -0.004 0.000 1.073 47 L CA 2.371 57.209 54.840 -0.004 0.000 0.745 47 L CB -0.837 41.220 42.059 -0.004 0.000 0.894 47 L HN 0.192 nan 8.230 nan 0.000 0.432 48 A N -0.505 122.312 122.820 -0.005 0.000 1.972 48 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 48 A C 2.089 179.671 177.584 -0.003 0.000 1.169 48 A CA 1.744 53.778 52.037 -0.004 0.000 0.635 48 A CB -0.788 18.209 19.000 -0.005 0.000 0.810 48 A HN 0.619 nan 8.150 nan 0.000 0.446 49 N N 0.217 118.915 118.700 -0.005 0.000 2.084 49 N HA -0.122 4.617 4.740 -0.002 0.000 0.190 49 N C 1.736 177.246 175.510 -0.001 0.000 1.030 49 N CA 1.699 54.747 53.050 -0.004 0.000 0.849 49 N CB -0.612 37.871 38.487 -0.007 0.000 1.012 49 N HN 0.260 nan 8.380 nan 0.000 0.423 50 V N 1.695 121.608 119.914 -0.001 0.000 2.343 50 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 50 V C 2.335 178.430 176.094 0.002 0.000 1.051 50 V CA 1.521 63.822 62.300 0.001 0.000 1.036 50 V CB -0.610 31.215 31.823 0.003 0.000 0.654 50 V HN 0.332 nan 8.190 nan 0.000 0.451 51 Q N -0.416 119.385 119.800 0.001 0.000 2.061 51 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 51 Q C 2.155 178.156 176.000 0.002 0.000 0.984 51 Q CA 1.835 57.639 55.803 0.001 0.000 0.846 51 Q CB -0.316 28.423 28.738 0.001 0.000 0.902 51 Q HN 0.602 nan 8.270 nan 0.000 0.421 52 D N 0.636 121.037 120.400 0.001 0.000 2.133 52 D HA -0.159 4.479 4.640 -0.002 0.000 0.195 52 D C 1.924 178.226 176.300 0.003 0.000 0.997 52 D CA 1.071 55.072 54.000 0.002 0.000 0.840 52 D CB -0.124 40.677 40.800 0.001 0.000 0.947 52 D HN 0.229 nan 8.370 nan 0.000 0.452 53 L N 0.591 121.816 121.223 0.003 0.000 2.141 53 L HA -0.119 4.219 4.340 -0.002 0.000 0.209 53 L C 2.667 179.540 176.870 0.005 0.000 1.094 53 L CA 1.463 56.305 54.840 0.004 0.000 0.763 53 L CB -0.764 41.297 42.059 0.003 0.000 0.908 53 L HN 0.146 nan 8.230 nan 0.000 0.437 54 T N -2.255 112.301 114.554 0.004 0.000 2.857 54 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 54 T C 1.833 176.536 174.700 0.005 0.000 1.048 54 T CA 1.173 63.276 62.100 0.005 0.000 1.139 54 T CB -0.894 67.977 68.868 0.005 0.000 0.874 54 T HN 0.249 nan 8.240 nan 0.000 0.455 55 V N 0.749 120.666 119.914 0.004 0.000 2.407 55 V HA -0.018 4.101 4.120 -0.002 0.000 0.248 55 V C 2.536 178.633 176.094 0.005 0.000 1.055 55 V CA 1.379 63.681 62.300 0.004 0.000 1.049 55 V CB -1.022 30.803 31.823 0.004 0.000 0.662 55 V HN 0.382 nan 8.190 nan 0.000 0.455 56 R N 1.332 121.836 120.500 0.006 0.000 2.307 56 R HA 0.245 4.584 4.340 -0.002 0.000 0.199 56 R C 1.575 177.880 176.300 0.009 0.000 1.000 56 R CA 0.636 56.740 56.100 0.007 0.000 1.023 56 R CB -0.386 29.919 30.300 0.007 0.000 0.908 56 R HN 0.800 nan 8.270 nan 0.000 0.473 57 G N 2.137 110.942 108.800 0.008 0.000 2.298 57 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.287 57 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.287 57 G C -0.012 174.895 174.900 0.012 0.000 1.075 57 G CA 0.242 45.348 45.100 0.010 0.000 0.960 57 G HN 0.254 nan 8.290 nan 0.000 0.502 58 T N 0.180 114.740 114.554 0.010 0.000 2.940 58 T HA 0.250 4.599 4.350 -0.002 0.000 0.309 58 T C 1.775 176.482 174.700 0.011 0.000 1.056 58 T CA 0.534 62.641 62.100 0.011 0.000 1.137 58 T CB 1.371 70.242 68.868 0.006 0.000 0.976 58 T HN 0.445 nan 8.240 nan 0.000 0.547 59 K N 1.280 121.688 120.400 0.014 0.000 2.137 59 K HA 0.143 4.462 4.320 -0.002 0.000 0.202 59 K C 0.555 177.155 176.600 0.001 0.000 1.052 59 K CA 0.824 57.119 56.287 0.013 0.000 0.961 59 K CB 0.259 32.776 32.500 0.028 0.000 0.741 59 K HN 0.473 nan 8.250 nan 0.000 0.452 60 I N 1.127 121.689 120.570 -0.014 0.000 2.769 60 I HA 0.240 4.409 4.170 -0.002 0.000 0.298 60 I C -1.294 174.807 176.117 -0.025 0.000 1.128 60 I CA -1.173 60.112 61.300 -0.026 0.000 1.031 60 I CB 2.166 40.132 38.000 -0.056 0.000 1.235 60 I HN -0.102 nan 8.210 nan 0.000 0.423 61 L N 6.155 127.369 121.223 -0.016 0.000 2.319 61 L HA 0.542 4.881 4.340 -0.002 0.000 0.281 61 L C -1.347 175.518 176.870 -0.008 0.000 1.005 61 L CA -0.145 54.690 54.840 -0.009 0.000 0.828 61 L CB 1.183 43.243 42.059 0.002 0.000 1.227 61 L HN 0.422 nan 8.230 nan 0.000 0.415 62 L N 6.769 127.984 121.223 -0.014 0.000 2.257 62 L HA 0.522 4.861 4.340 -0.002 0.000 0.290 62 L C -0.453 176.424 176.870 0.012 0.000 1.044 62 L CA -0.278 54.558 54.840 -0.007 0.000 0.810 62 L CB 1.456 43.501 42.059 -0.024 0.000 1.193 62 L HN 0.649 nan 8.230 nan 0.000 0.425 63 I N 4.491 125.079 120.570 0.030 0.000 2.466 63 I HA 0.279 4.448 4.170 -0.002 0.000 0.289 63 I C -0.564 175.592 176.117 0.065 0.000 1.026 63 I CA -0.292 61.032 61.300 0.039 0.000 1.078 63 I CB 1.786 39.806 38.000 0.033 0.000 1.249 63 I HN 0.621 nan 8.210 nan 0.000 0.429 64 N N 8.801 127.543 118.700 0.070 0.000 2.589 64 N HA 0.422 5.161 4.740 -0.002 0.000 0.232 64 N C -2.710 172.840 175.510 0.067 0.000 1.015 64 N CA -1.589 51.526 53.050 0.109 0.000 0.931 64 N CB 1.201 39.786 38.487 0.164 0.000 1.150 64 N HN 0.274 nan 8.380 nan 0.000 0.512 65 P HA 0.017 nan 4.420 nan 0.000 0.269 65 P C 0.986 178.287 177.300 0.003 0.000 1.209 65 P CA -0.077 63.043 63.100 0.035 0.000 0.776 65 P CB 0.775 32.503 31.700 0.048 0.000 0.876 66 T N 0.777 115.315 114.554 -0.026 0.000 2.746 66 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 66 T C 0.675 175.360 174.700 -0.025 0.000 1.039 66 T CA 0.900 62.969 62.100 -0.052 0.000 1.142 66 T CB -0.074 68.763 68.868 -0.051 0.000 0.866 66 T HN 0.446 nan 8.240 nan 0.000 0.444 67 R N -0.585 119.910 120.500 -0.008 0.000 2.566 67 R HA 0.451 4.789 4.340 -0.002 0.000 0.271 67 R C 0.492 176.796 176.300 0.007 0.000 1.071 67 R CA -0.165 55.936 56.100 0.001 0.000 0.915 67 R CB 1.383 31.679 30.300 -0.007 0.000 1.228 67 R HN 0.026 nan 8.270 nan 0.000 0.449 68 S N 1.578 117.284 115.700 0.010 0.000 2.374 68 S HA -0.149 4.320 4.470 -0.002 0.000 0.227 68 S C 0.694 175.294 174.600 -0.000 0.000 1.037 68 S CA 1.627 59.831 58.200 0.007 0.000 1.024 68 S CB -0.065 63.134 63.200 -0.001 0.000 0.861 68 S HN 0.624 nan 8.310 nan 0.000 0.456 69 D N 0.832 121.231 120.400 -0.002 0.000 2.323 69 D HA 0.201 4.839 4.640 -0.002 0.000 0.209 69 D C 1.795 178.093 176.300 -0.003 0.000 0.973 69 D CA 0.698 54.695 54.000 -0.004 0.000 0.874 69 D CB -0.177 40.621 40.800 -0.004 0.000 0.930 69 D HN 0.404 nan 8.370 nan 0.000 0.521 70 A N 0.267 123.085 122.820 -0.003 0.000 2.030 70 A HA 0.010 4.329 4.320 -0.002 0.000 0.215 70 A C 2.129 179.712 177.584 -0.002 0.000 1.164 70 A CA 0.280 52.314 52.037 -0.004 0.000 0.697 70 A CB -0.173 18.823 19.000 -0.007 0.000 0.827 70 A HN 0.151 nan 8.150 nan 0.000 0.457 71 V N -0.034 119.881 119.914 0.001 0.000 3.306 71 V HA 0.010 4.129 4.120 -0.002 0.000 0.264 71 V C 2.314 178.411 176.094 0.005 0.000 1.149 71 V CA 1.347 63.649 62.300 0.004 0.000 1.143 71 V CB -0.596 31.234 31.823 0.012 0.000 0.767 71 V HN 0.545 nan 8.190 nan 0.000 0.476 72 G N 0.784 109.586 108.800 0.004 0.000 2.529 72 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.219 72 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.219 72 G C 1.373 176.275 174.900 0.004 0.000 1.177 72 G CA 1.272 46.374 45.100 0.003 0.000 0.773 72 G HN 0.564 nan 8.290 nan 0.000 0.573 73 N N 1.211 119.912 118.700 0.002 0.000 2.166 73 N HA -0.051 4.688 4.740 -0.002 0.000 0.186 73 N C 2.443 177.955 175.510 0.003 0.000 1.019 73 N CA 1.333 54.384 53.050 0.002 0.000 0.856 73 N CB -0.623 37.864 38.487 0.000 0.000 0.993 73 N HN 0.356 nan 8.380 nan 0.000 0.426 74 A N 0.583 123.405 122.820 0.003 0.000 1.933 74 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 74 A C 2.452 180.041 177.584 0.007 0.000 1.175 74 A CA 1.265 53.305 52.037 0.004 0.000 0.628 74 A CB -0.679 18.323 19.000 0.003 0.000 0.814 74 A HN 0.110 nan 8.150 nan 0.000 0.444 75 V N -0.010 119.910 119.914 0.009 0.000 2.358 75 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 75 V C 2.378 178.478 176.094 0.010 0.000 1.047 75 V CA 2.333 64.641 62.300 0.012 0.000 1.035 75 V CB -0.695 31.137 31.823 0.016 0.000 0.658 75 V HN 0.536 nan 8.190 nan 0.000 0.452 76 K N -0.620 119.784 120.400 0.008 0.000 2.147 76 K HA -0.076 4.243 4.320 -0.002 0.000 0.205 76 K C 2.191 178.795 176.600 0.006 0.000 1.049 76 K CA 1.296 57.587 56.287 0.007 0.000 0.936 76 K CB -0.213 32.290 32.500 0.005 0.000 0.722 76 K HN 0.355 nan 8.250 nan 0.000 0.446 77 M N 0.076 119.680 119.600 0.006 0.000 2.132 77 M HA -0.138 4.341 4.480 -0.002 0.000 0.263 77 M C 2.411 178.715 176.300 0.006 0.000 1.065 77 M CA 1.507 56.810 55.300 0.005 0.000 1.122 77 M CB -0.394 32.209 32.600 0.004 0.000 1.365 77 M HN 0.240 nan 8.290 nan 0.000 0.411 78 A N 0.825 123.649 122.820 0.007 0.000 1.902 78 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 78 A C 1.692 179.281 177.584 0.009 0.000 1.181 78 A CA 2.121 54.163 52.037 0.008 0.000 0.623 78 A CB -1.179 17.827 19.000 0.010 0.000 0.818 78 A HN 0.625 nan 8.150 nan 0.000 0.443 79 N N -0.459 118.247 118.700 0.010 0.000 2.104 79 N HA -0.216 4.523 4.740 -0.002 0.000 0.190 79 N C 1.933 177.448 175.510 0.009 0.000 1.024 79 N CA 1.530 54.586 53.050 0.010 0.000 0.853 79 N CB -0.232 38.261 38.487 0.010 0.000 1.008 79 N HN 0.633 nan 8.380 nan 0.000 0.424 80 Q N 0.160 119.964 119.800 0.007 0.000 2.226 80 Q HA 0.019 4.358 4.340 -0.002 0.000 0.204 80 Q C 1.533 177.537 176.000 0.007 0.000 0.975 80 Q CA 1.158 56.965 55.803 0.006 0.000 0.866 80 Q CB 0.083 28.824 28.738 0.005 0.000 0.915 80 Q HN 0.398 nan 8.270 nan 0.000 0.440 81 A N 0.594 123.418 122.820 0.007 0.000 2.307 81 A HA 0.020 4.339 4.320 -0.002 0.000 0.218 81 A C -0.007 177.582 177.584 0.008 0.000 1.228 81 A CA -0.157 51.885 52.037 0.007 0.000 0.857 81 A CB 0.041 19.045 19.000 0.007 0.000 0.897 81 A HN 0.391 nan 8.150 nan 0.000 0.495 82 N N -0.773 117.932 118.700 0.009 0.000 2.725 82 N HA -0.154 4.585 4.740 -0.002 0.000 0.249 82 N C -0.544 174.972 175.510 0.010 0.000 1.103 82 N CA 1.076 54.132 53.050 0.010 0.000 0.707 82 N CB -1.386 37.107 38.487 0.010 0.000 1.043 82 N HN 0.606 nan 8.380 nan 0.000 0.553 83 I N 1.757 122.333 120.570 0.010 0.000 2.297 83 I HA 0.211 4.380 4.170 -0.002 0.000 0.291 83 I C -1.888 174.235 176.117 0.010 0.000 1.033 83 I CA -1.761 59.544 61.300 0.009 0.000 1.253 83 I CB 1.039 39.044 38.000 0.007 0.000 1.396 83 I HN -0.247 nan 8.210 nan 0.000 0.476 84 P HA 0.022 nan 4.420 nan 0.000 0.264 84 P C -0.595 176.712 177.300 0.012 0.000 1.183 84 P CA 0.072 63.180 63.100 0.013 0.000 0.763 84 P CB 0.619 32.326 31.700 0.011 0.000 0.807 85 V N 5.075 125.001 119.914 0.020 0.000 2.513 85 V HA 0.439 4.558 4.120 -0.002 0.000 0.299 85 V C 0.457 176.574 176.094 0.038 0.000 1.035 85 V CA -0.513 61.802 62.300 0.025 0.000 0.889 85 V CB 1.619 33.460 31.823 0.030 0.000 0.988 85 V HN 0.379 nan 8.190 nan 0.000 0.440 86 I N 3.790 124.381 120.570 0.035 0.000 2.418 86 I HA 0.432 4.600 4.170 -0.002 0.000 0.287 86 I C 0.319 176.474 176.117 0.064 0.000 1.008 86 I CA -0.224 61.105 61.300 0.049 0.000 1.104 86 I CB 2.401 40.413 38.000 0.021 0.000 1.264 86 I HN 0.766 nan 8.210 nan 0.000 0.438 87 T N 5.086 119.710 114.554 0.116 0.000 2.928 87 T HA 0.754 5.102 4.350 -0.002 0.000 0.284 87 T C -0.437 174.315 174.700 0.087 0.000 1.008 87 T CA -0.771 61.423 62.100 0.157 0.000 1.057 87 T CB 1.366 70.403 68.868 0.281 0.000 1.018 87 T HN 0.311 nan 8.240 nan 0.000 0.493 88 L N 1.984 123.257 121.223 0.082 0.000 2.362 88 L HA 0.464 4.803 4.340 -0.002 0.000 0.275 88 L C 0.703 177.645 176.870 0.119 0.000 0.998 88 L CA -0.790 54.060 54.840 0.018 0.000 0.820 88 L CB 1.557 43.642 42.059 0.043 0.000 1.270 88 L HN 0.925 nan 8.230 nan 0.000 0.415 89 D N 1.356 121.798 120.400 0.069 0.000 4.271 89 D HA -0.246 4.393 4.640 -0.002 0.000 0.214 89 D C 0.419 176.909 176.300 0.317 0.000 1.148 89 D CA 2.075 56.194 54.000 0.198 0.000 2.322 89 D CB -0.137 40.828 40.800 0.274 0.000 1.183 89 D HN 0.652 nan 8.370 nan 0.000 0.405 90 R N 0.914 121.590 120.500 0.292 0.000 2.428 90 R HA 0.564 4.903 4.340 -0.002 0.000 0.294 90 R C 0.123 176.554 176.300 0.218 0.000 1.000 90 R CA -0.471 55.760 56.100 0.219 0.000 0.960 90 R CB 1.198 31.578 30.300 0.134 0.000 1.076 90 R HN 0.309 nan 8.270 nan 0.000 0.475 91 Q N 0.564 120.365 119.800 0.000 0.000 2.318 91 Q HA 0.408 4.747 4.340 -0.002 0.000 0.222 91 Q C -0.468 175.512 176.000 -0.033 0.000 1.003 91 Q CA -0.567 55.142 55.803 -0.157 0.000 0.936 91 Q CB 1.324 29.848 28.738 -0.357 0.000 1.204 91 Q HN 0.646 nan 8.270 nan 0.000 0.524 92 A N 0.863 123.668 122.820 -0.025 0.000 2.252 92 A HA 0.241 4.559 4.320 -0.002 0.000 0.309 92 A C 0.706 178.277 177.584 -0.022 0.000 1.285 92 A CA -0.495 51.539 52.037 -0.004 0.000 0.900 92 A CB 0.495 19.504 19.000 0.014 0.000 1.157 92 A HN 0.822 nan 8.150 nan 0.000 0.536 93 T N 1.800 116.344 114.554 -0.017 0.000 2.684 93 T HA -0.059 4.290 4.350 -0.002 0.000 0.267 93 T C 0.924 175.616 174.700 -0.013 0.000 1.036 93 T CA 1.445 63.534 62.100 -0.019 0.000 1.148 93 T CB -0.085 68.775 68.868 -0.013 0.000 0.863 93 T HN 0.560 nan 8.240 nan 0.000 0.436 94 K N 0.190 120.586 120.400 -0.007 0.000 2.350 94 K HA 0.646 4.965 4.320 -0.002 0.000 0.241 94 K C 0.179 176.780 176.600 0.001 0.000 0.994 94 K CA -0.341 55.944 56.287 -0.004 0.000 0.839 94 K CB 1.848 34.347 32.500 -0.002 0.000 1.244 94 K HN 0.401 nan 8.250 nan 0.000 0.443 95 G N 1.029 109.830 108.800 0.003 0.000 2.617 95 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.686 95 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.686 95 G C -1.386 173.519 174.900 0.010 0.000 1.214 95 G CA -0.970 44.135 45.100 0.007 0.000 0.796 95 G HN 0.459 nan 8.290 nan 0.000 0.654 96 E N -0.389 119.819 120.200 0.012 0.000 2.229 96 E HA 0.511 4.859 4.350 -0.002 0.000 0.283 96 E C -0.137 176.477 176.600 0.023 0.000 1.030 96 E CA -0.806 55.604 56.400 0.016 0.000 0.836 96 E CB 2.256 31.965 29.700 0.015 0.000 1.068 96 E HN 0.417 nan 8.360 nan 0.000 0.401 97 V N 4.061 123.992 119.914 0.029 0.000 2.448 97 V HA 0.034 4.153 4.120 -0.002 0.000 0.295 97 V C 0.949 177.073 176.094 0.050 0.000 1.025 97 V CA -0.544 61.783 62.300 0.045 0.000 0.859 97 V CB 1.679 33.537 31.823 0.059 0.000 0.988 97 V HN 0.657 nan 8.190 nan 0.000 0.431 98 V N 2.950 122.895 119.914 0.053 0.000 2.379 98 V HA -0.006 4.112 4.120 -0.002 0.000 0.245 98 V C 0.953 177.095 176.094 0.081 0.000 1.044 98 V CA 1.767 64.102 62.300 0.057 0.000 1.036 98 V CB 0.329 32.183 31.823 0.051 0.000 0.664 98 V HN 0.815 nan 8.190 nan 0.000 0.453 99 S N -2.327 113.435 115.700 0.104 0.000 2.537 99 S HA 0.524 4.993 4.470 -0.002 0.000 0.271 99 S C -1.516 173.189 174.600 0.176 0.000 1.148 99 S CA -0.645 57.643 58.200 0.146 0.000 0.868 99 S CB 1.414 64.739 63.200 0.209 0.000 1.115 99 S HN 0.572 nan 8.310 nan 0.000 0.461 100 H N 2.703 121.825 119.070 0.086 0.000 2.489 100 H HA 0.726 5.280 4.556 -0.003 0.000 0.343 100 H C -1.187 174.206 175.328 0.109 0.000 1.086 100 H CA -0.376 55.720 56.048 0.079 0.000 1.198 100 H CB 0.767 30.561 29.762 0.054 0.000 1.490 100 H HN 0.518 nan 8.280 nan 0.000 0.504 101 I N 4.728 124.972 120.570 -0.543 0.000 2.389 101 I HA 0.660 4.828 4.170 -0.002 0.000 0.288 101 I C -0.579 175.274 176.117 -0.439 0.000 0.999 101 I CA -0.213 60.900 61.300 -0.312 0.000 1.129 101 I CB 1.463 39.400 38.000 -0.106 0.000 1.288 101 I HN 0.784 nan 8.210 nan 0.000 0.444 102 A N 3.518 126.216 122.820 -0.202 0.000 2.609 102 A HA 0.732 5.051 4.320 -0.002 0.000 0.291 102 A C -0.731 176.888 177.584 0.059 0.000 1.096 102 A CA -0.653 51.359 52.037 -0.043 0.000 0.684 102 A CB 1.212 20.265 19.000 0.088 0.000 1.282 102 A HN 0.457 nan 8.150 nan 0.000 0.412 103 S N 1.464 117.225 115.700 0.103 0.000 2.546 103 S HA 0.157 4.626 4.470 -0.002 0.000 0.290 103 S C -0.143 174.541 174.600 0.140 0.000 1.290 103 S CA 0.189 58.462 58.200 0.122 0.000 1.069 103 S CB 0.214 63.508 63.200 0.156 0.000 0.846 103 S HN 0.606 nan 8.310 nan 0.000 0.495 104 D N 2.267 122.745 120.400 0.130 0.000 2.383 104 D HA 0.093 4.732 4.640 -0.002 0.000 0.245 104 D C 0.863 177.276 176.300 0.189 0.000 1.263 104 D CA -0.183 53.898 54.000 0.135 0.000 0.936 104 D CB 0.008 40.871 40.800 0.105 0.000 1.053 104 D HN 0.315 nan 8.370 nan 0.000 0.507 105 N N 2.764 121.580 118.700 0.194 0.000 2.223 105 N HA -0.119 4.620 4.740 -0.002 0.000 0.185 105 N C 1.757 177.407 175.510 0.233 0.000 1.016 105 N CA 0.594 53.787 53.050 0.238 0.000 0.863 105 N CB 0.233 38.781 38.487 0.102 0.000 0.983 105 N HN 0.292 nan 8.380 nan 0.000 0.429 106 V N 1.449 121.462 119.914 0.165 0.000 2.307 106 V HA -0.178 3.941 4.120 -0.002 0.000 0.245 106 V C 2.416 178.603 176.094 0.155 0.000 1.045 106 V CA 1.023 63.411 62.300 0.147 0.000 1.024 106 V CB -0.592 31.291 31.823 0.100 0.000 0.651 106 V HN 0.191 nan 8.190 nan 0.000 0.449 107 L N 1.510 122.814 121.223 0.136 0.000 2.042 107 L HA -0.058 4.281 4.340 -0.002 0.000 0.210 107 L C 2.321 179.270 176.870 0.133 0.000 1.076 107 L CA 2.493 57.398 54.840 0.110 0.000 0.749 107 L CB -1.249 40.861 42.059 0.084 0.000 0.893 107 L HN 0.267 nan 8.230 nan 0.000 0.432 108 G N -0.996 107.934 108.800 0.217 0.000 2.446 108 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 108 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 108 G C 1.506 176.583 174.900 0.295 0.000 1.168 108 G CA 0.625 45.865 45.100 0.233 0.000 0.771 108 G HN 0.608 nan 8.290 nan 0.000 0.551 109 G N 0.290 109.337 108.800 0.411 0.000 2.418 109 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 109 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 109 G C 1.699 176.618 174.900 0.032 0.000 1.158 109 G CA 1.244 46.472 45.100 0.214 0.000 0.771 109 G HN 0.485 nan 8.290 nan 0.000 0.545 110 K N 0.025 120.481 120.400 0.093 0.000 2.063 110 K HA -0.034 4.284 4.320 -0.002 0.000 0.208 110 K C 2.503 179.138 176.600 0.058 0.000 1.048 110 K CA 1.052 57.374 56.287 0.059 0.000 0.928 110 K CB -0.258 32.272 32.500 0.049 0.000 0.713 110 K HN 0.372 nan 8.250 nan 0.000 0.442 111 I N 0.848 121.445 120.570 0.045 0.000 2.179 111 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 111 I C 2.473 178.616 176.117 0.043 0.000 1.088 111 I CA 1.278 62.599 61.300 0.035 0.000 1.357 111 I CB -0.356 37.637 38.000 -0.010 0.000 1.051 111 I HN 0.233 nan 8.210 nan 0.000 0.409 112 A N 0.808 123.610 122.820 -0.030 0.000 1.892 112 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 112 A C 2.425 180.047 177.584 0.063 0.000 1.188 112 A CA 2.164 54.169 52.037 -0.053 0.000 0.631 112 A CB -1.548 17.227 19.000 -0.374 0.000 0.822 112 A HN 0.488 nan 8.150 nan 0.000 0.447 113 G N -0.562 108.295 108.800 0.095 0.000 2.408 113 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 113 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 113 G C 1.139 176.227 174.900 0.313 0.000 1.150 113 G CA 1.165 46.464 45.100 0.331 0.000 0.776 113 G HN 0.465 nan 8.290 nan 0.000 0.542 114 D N -0.540 119.988 120.400 0.213 0.000 2.144 114 D HA -0.108 4.531 4.640 -0.002 0.000 0.199 114 D C 1.916 178.276 176.300 0.101 0.000 0.984 114 D CA 0.656 54.750 54.000 0.157 0.000 0.834 114 D CB -0.271 40.639 40.800 0.182 0.000 0.955 114 D HN 0.350 nan 8.370 nan 0.000 0.465 115 Y N 1.229 121.545 120.300 0.027 0.000 2.242 115 Y HA -0.082 4.467 4.550 -0.002 0.000 0.291 115 Y C 2.169 178.081 175.900 0.020 0.000 1.137 115 Y CA 0.789 58.897 58.100 0.013 0.000 1.181 115 Y CB -0.328 38.140 38.460 0.012 0.000 0.989 115 Y HN -0.098 nan 8.280 nan 0.000 0.527 116 I N -0.377 120.217 120.570 0.039 0.000 2.179 116 I HA -0.335 3.834 4.170 -0.002 0.000 0.242 116 I C 2.616 178.688 176.117 -0.075 0.000 1.088 116 I CA 1.310 62.572 61.300 -0.064 0.000 1.357 116 I CB -0.668 37.311 38.000 -0.036 0.000 1.051 116 I HN 0.264 nan 8.210 nan 0.000 0.409 117 A N 0.438 123.301 122.820 0.072 0.000 1.933 117 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 117 A C 2.377 179.869 177.584 -0.154 0.000 1.175 117 A CA 1.868 53.874 52.037 -0.052 0.000 0.628 117 A CB -0.538 18.049 19.000 -0.689 0.000 0.814 117 A HN 0.361 nan 8.150 nan 0.000 0.444 118 K N -0.513 119.777 120.400 -0.184 0.000 2.032 118 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 118 K C 1.626 178.106 176.600 -0.200 0.000 1.048 118 K CA 1.602 57.790 56.287 -0.165 0.000 0.927 118 K CB -0.060 32.362 32.500 -0.131 0.000 0.712 118 K HN 0.254 nan 8.250 nan 0.000 0.441 119 K N -0.770 119.438 120.400 -0.320 0.000 2.284 119 K HA 0.067 4.386 4.320 -0.002 0.000 0.198 119 K C 1.576 178.080 176.600 -0.160 0.000 1.048 119 K CA 0.911 57.039 56.287 -0.264 0.000 0.987 119 K CB 0.595 32.855 32.500 -0.399 0.000 0.800 119 K HN 0.184 nan 8.250 nan 0.000 0.486 120 A N 0.801 123.536 122.820 -0.141 0.000 2.390 120 A HA 0.438 4.757 4.320 -0.002 0.000 0.232 120 A C 0.717 178.276 177.584 -0.041 0.000 1.233 120 A CA 0.558 52.540 52.037 -0.091 0.000 0.907 120 A CB 0.100 19.031 19.000 -0.114 0.000 0.967 120 A HN 0.293 nan 8.150 nan 0.000 0.512 121 G N -0.280 108.502 108.800 -0.030 0.000 2.814 121 G HA2 -0.047 3.911 3.960 -0.002 0.000 0.677 121 G HA3 -0.047 3.911 3.960 -0.002 0.000 0.677 121 G C -0.440 174.513 174.900 0.088 0.000 1.429 121 G CA -0.166 44.939 45.100 0.008 0.000 0.868 121 G HN 0.508 nan 8.290 nan 0.000 0.553 122 E N 0.151 120.393 120.200 0.071 0.000 2.467 122 E HA 0.430 4.779 4.350 -0.002 0.000 0.264 122 E C 1.596 178.289 176.600 0.155 0.000 1.020 122 E CA 1.947 58.412 56.400 0.108 0.000 0.945 122 E CB 0.076 29.812 29.700 0.060 0.000 0.942 122 E HN 2.312 nan 8.360 nan 0.000 0.449 123 G N 2.004 110.934 108.800 0.216 0.000 2.203 123 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.263 123 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.263 123 G C 0.419 175.452 174.900 0.223 0.000 1.012 123 G CA 0.324 45.554 45.100 0.217 0.000 0.749 123 G HN 0.784 nan 8.290 nan 0.000 0.512 124 A N -0.509 122.461 122.820 0.250 0.000 2.448 124 A HA 0.546 4.865 4.320 -0.002 0.000 0.239 124 A C 0.768 178.334 177.584 -0.029 0.000 1.080 124 A CA 0.440 52.490 52.037 0.023 0.000 0.779 124 A CB 0.342 19.257 19.000 -0.141 0.000 1.026 124 A HN 0.476 nan 8.150 nan 0.000 0.499 125 K N 0.732 121.105 120.400 -0.045 0.000 2.285 125 K HA 0.422 4.741 4.320 -0.002 0.000 0.286 125 K C -0.364 176.185 176.600 -0.085 0.000 1.072 125 K CA -0.273 55.992 56.287 -0.036 0.000 0.913 125 K CB 0.779 33.273 32.500 -0.009 0.000 1.067 125 K HN 0.576 nan 8.250 nan 0.000 0.479 126 V N 0.723 120.593 119.914 -0.074 0.000 2.960 126 V HA 0.655 4.774 4.120 -0.002 0.000 0.315 126 V C -0.418 175.671 176.094 -0.009 0.000 1.087 126 V CA -1.081 61.187 62.300 -0.054 0.000 0.982 126 V CB 1.697 33.509 31.823 -0.018 0.000 1.039 126 V HN 0.598 nan 8.190 nan 0.000 0.437 127 I N 1.726 122.286 120.570 -0.017 0.000 2.498 127 I HA 0.528 4.697 4.170 -0.002 0.000 0.290 127 I C -0.464 175.607 176.117 -0.076 0.000 1.032 127 I CA -0.314 60.959 61.300 -0.045 0.000 1.073 127 I CB 2.068 40.030 38.000 -0.063 0.000 1.251 127 I HN 0.915 nan 8.210 nan 0.000 0.426 128 E N 7.264 127.406 120.200 -0.098 0.000 2.151 128 E HA 0.496 4.845 4.350 -0.002 0.000 0.275 128 E C -1.547 174.929 176.600 -0.207 0.000 0.936 128 E CA -0.645 55.611 56.400 -0.240 0.000 0.777 128 E CB 1.361 30.918 29.700 -0.238 0.000 1.108 128 E HN 0.519 nan 8.360 nan 0.000 0.401 129 L N 4.986 126.041 121.223 -0.280 0.000 2.264 129 L HA 0.315 4.654 4.340 -0.002 0.000 0.287 129 L C 0.077 176.763 176.870 -0.307 0.000 1.039 129 L CA -0.561 54.138 54.840 -0.235 0.000 0.829 129 L CB 1.172 43.117 42.059 -0.190 0.000 1.211 129 L HN 0.531 nan 8.230 nan 0.000 0.427 130 Q N 1.301 120.946 119.800 -0.260 0.000 2.256 130 Q HA 0.479 4.818 4.340 -0.002 0.000 0.232 130 Q C 0.547 176.280 176.000 -0.445 0.000 0.965 130 Q CA -0.433 55.190 55.803 -0.300 0.000 0.908 130 Q CB 1.596 30.211 28.738 -0.205 0.000 1.209 130 Q HN 0.711 nan 8.270 nan 0.000 0.489 131 G N 0.307 108.682 108.800 -0.708 0.000 2.543 131 G HA2 0.396 4.355 3.960 -0.002 0.000 0.267 131 G HA3 0.396 4.355 3.960 -0.002 0.000 0.267 131 G C -0.241 174.099 174.900 -0.933 0.000 1.406 131 G CA -0.978 43.195 45.100 -1.545 0.000 1.048 131 G HN 0.573 nan 8.290 nan 0.000 0.548 132 I N 1.604 121.613 120.570 -0.935 0.000 2.742 132 I HA 0.101 4.270 4.170 -0.002 0.000 0.287 132 I C 1.313 177.301 176.117 -0.214 0.000 1.186 132 I CA -0.100 61.000 61.300 -0.333 0.000 1.417 132 I CB 0.393 38.338 38.000 -0.091 0.000 1.377 132 I HN 0.440 nan 8.210 nan 0.000 0.556 133 A N 5.357 128.088 122.820 -0.149 0.000 2.540 133 A HA 0.388 4.707 4.320 -0.002 0.000 0.239 133 A C 1.377 178.929 177.584 -0.053 0.000 1.061 133 A CA 0.576 52.556 52.037 -0.095 0.000 0.758 133 A CB -0.155 18.803 19.000 -0.070 0.000 0.991 133 A HN 1.238 nan 8.150 nan 0.000 0.502 134 G N 1.427 110.206 108.800 -0.035 0.000 2.268 134 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.240 134 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.240 134 G C 0.725 175.628 174.900 0.005 0.000 1.010 134 G CA 1.022 46.115 45.100 -0.012 0.000 0.618 134 G HN 2.147 nan 8.290 nan 0.000 0.516 135 T N -0.104 114.460 114.554 0.017 0.000 2.898 135 T HA 0.534 4.883 4.350 -0.002 0.000 0.301 135 T C 1.853 176.586 174.700 0.055 0.000 1.049 135 T CA 0.965 63.100 62.100 0.060 0.000 1.095 135 T CB 1.512 70.470 68.868 0.151 0.000 0.976 135 T HN 1.291 nan 8.240 nan 0.000 0.539 136 S N 1.753 117.484 115.700 0.051 0.000 2.383 136 S HA -0.063 4.405 4.470 -0.002 0.000 0.227 136 S C 2.365 176.998 174.600 0.054 0.000 1.026 136 S CA 0.553 58.778 58.200 0.043 0.000 0.981 136 S CB -1.102 62.116 63.200 0.030 0.000 0.818 136 S HN 1.029 nan 8.310 nan 0.000 0.472 137 A N 2.656 125.520 122.820 0.073 0.000 1.845 137 A HA 0.234 4.553 4.320 -0.002 0.000 0.215 137 A C 2.634 180.290 177.584 0.121 0.000 1.195 137 A CA 2.065 54.141 52.037 0.064 0.000 0.616 137 A CB -1.696 17.324 19.000 0.033 0.000 0.832 137 A HN 0.912 nan 8.150 nan 0.000 0.443 138 A N -0.361 122.581 122.820 0.203 0.000 1.883 138 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 138 A C 2.270 179.863 177.584 0.015 0.000 1.186 138 A CA 1.793 53.841 52.037 0.019 0.000 0.624 138 A CB -0.542 18.346 19.000 -0.185 0.000 0.822 138 A HN 0.568 nan 8.150 nan 0.000 0.444 139 R N -0.542 119.975 120.500 0.028 0.000 2.073 139 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 139 R C 2.210 178.548 176.300 0.063 0.000 1.134 139 R CA 1.719 57.841 56.100 0.037 0.000 0.952 139 R CB -0.339 29.979 30.300 0.030 0.000 0.850 139 R HN 0.705 nan 8.270 nan 0.000 0.433 140 E N 0.130 120.369 120.200 0.065 0.000 2.046 140 E HA -0.135 4.214 4.350 -0.002 0.000 0.190 140 E C 2.146 178.819 176.600 0.121 0.000 0.982 140 E CA 0.909 57.358 56.400 0.082 0.000 0.800 140 E CB 0.020 29.763 29.700 0.072 0.000 0.756 140 E HN 0.244 nan 8.360 nan 0.000 0.449 141 R N 0.217 120.781 120.500 0.108 0.000 2.081 141 R HA -0.089 4.249 4.340 -0.002 0.000 0.235 141 R C 2.489 178.990 176.300 0.335 0.000 1.131 141 R CA 1.242 57.465 56.100 0.205 0.000 0.960 141 R CB -0.482 29.858 30.300 0.066 0.000 0.856 141 R HN 0.201 nan 8.270 nan 0.000 0.436 142 G N 0.654 109.596 108.800 0.238 0.000 2.422 142 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 142 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 142 G C 1.264 176.321 174.900 0.261 0.000 1.146 142 G CA 0.574 45.837 45.100 0.272 0.000 0.769 142 G HN 0.390 nan 8.290 nan 0.000 0.547 143 E N 0.274 120.580 120.200 0.176 0.000 2.047 143 E HA -0.037 4.312 4.350 -0.002 0.000 0.191 143 E C 2.663 179.344 176.600 0.135 0.000 0.987 143 E CA 0.989 57.466 56.400 0.129 0.000 0.799 143 E CB -0.477 29.277 29.700 0.090 0.000 0.752 143 E HN 0.312 nan 8.360 nan 0.000 0.449 144 G N 0.516 109.418 108.800 0.169 0.000 2.421 144 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.216 144 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.216 144 G C 1.361 176.352 174.900 0.152 0.000 1.171 144 G CA 0.655 45.843 45.100 0.147 0.000 0.775 144 G HN 0.377 nan 8.290 nan 0.000 0.543 145 F N 1.235 121.240 119.950 0.091 0.000 2.161 145 F HA -0.084 4.441 4.527 -0.003 0.000 0.300 145 F C 2.803 178.671 175.800 0.112 0.000 1.089 145 F CA 1.703 59.751 58.000 0.081 0.000 1.282 145 F CB -0.005 39.130 39.000 0.225 0.000 1.010 145 F HN 0.072 nan 8.300 nan 0.000 0.485 146 Q N 0.459 120.303 119.800 0.073 0.000 2.124 146 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 146 Q C 2.220 178.146 176.000 -0.124 0.000 0.977 146 Q CA 1.667 57.442 55.803 -0.047 0.000 0.850 146 Q CB -0.599 28.169 28.738 0.051 0.000 0.901 146 Q HN 0.612 nan 8.270 nan 0.000 0.429 147 Q N -0.264 119.487 119.800 -0.082 0.000 2.096 147 Q HA -0.112 4.227 4.340 -0.002 0.000 0.204 147 Q C 1.992 177.860 176.000 -0.219 0.000 0.982 147 Q CA 1.462 57.194 55.803 -0.118 0.000 0.850 147 Q CB -0.176 28.523 28.738 -0.066 0.000 0.901 147 Q HN 0.372 nan 8.270 nan 0.000 0.422 148 A N 0.298 122.979 122.820 -0.231 0.000 1.930 148 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 148 A C 2.329 179.596 177.584 -0.528 0.000 1.175 148 A CA 1.114 52.980 52.037 -0.286 0.000 0.627 148 A CB -0.591 18.372 19.000 -0.061 0.000 0.815 148 A HN 0.204 nan 8.150 nan 0.000 0.443 149 V N -0.162 119.459 119.914 -0.488 0.000 2.343 149 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 149 V C 3.030 178.917 176.094 -0.346 0.000 1.051 149 V CA 2.048 64.106 62.300 -0.403 0.000 1.036 149 V CB -1.114 30.553 31.823 -0.259 0.000 0.654 149 V HN 0.615 nan 8.190 nan 0.000 0.451 150 A N -0.338 122.312 122.820 -0.283 0.000 1.897 150 A HA 0.017 4.336 4.320 -0.002 0.000 0.215 150 A C 2.387 179.793 177.584 -0.297 0.000 1.181 150 A CA 1.757 53.659 52.037 -0.224 0.000 0.620 150 A CB -0.668 18.235 19.000 -0.161 0.000 0.821 150 A HN 0.544 nan 8.150 nan 0.000 0.443 151 A N -1.210 121.351 122.820 -0.432 0.000 1.930 151 A HA -0.122 4.196 4.320 -0.002 0.000 0.217 151 A C 1.805 178.993 177.584 -0.660 0.000 1.175 151 A CA 1.429 53.130 52.037 -0.559 0.000 0.627 151 A CB -0.641 17.930 19.000 -0.714 0.000 0.815 151 A HN 0.622 nan 8.150 nan 0.000 0.443 152 H N -0.295 118.481 119.070 -0.490 0.000 2.549 152 H HA 0.124 4.679 4.556 -0.001 0.000 0.279 152 H C -0.240 174.821 175.328 -0.444 0.000 1.018 152 H CA 0.398 56.108 56.048 -0.565 0.000 1.175 152 H CB 0.326 29.441 29.762 -1.079 0.000 1.485 152 H HN 0.335 nan 8.280 nan 0.000 0.543 153 K N 0.621 120.873 120.400 -0.247 0.000 3.177 153 K HA -0.188 4.130 4.320 -0.002 0.000 0.266 153 K C -0.375 176.250 176.600 0.042 0.000 0.937 153 K CA 0.421 56.652 56.287 -0.094 0.000 0.702 153 K CB -2.529 29.949 32.500 -0.037 0.000 1.365 153 K HN 0.123 nan 8.250 nan 0.000 0.466 154 F N 1.291 121.235 119.950 -0.010 0.000 2.496 154 F HA 0.081 4.607 4.527 -0.002 0.000 0.344 154 F C 1.652 177.453 175.800 0.001 0.000 1.155 154 F CA -1.125 56.873 58.000 -0.003 0.000 1.302 154 F CB 0.318 39.301 39.000 -0.028 0.000 1.159 154 F HN 0.140 nan 8.300 nan 0.000 0.595 155 N N 1.651 120.477 118.700 0.211 0.000 2.589 155 N HA 0.237 4.976 4.740 -0.002 0.000 0.232 155 N C -1.444 174.115 175.510 0.082 0.000 1.015 155 N CA -0.268 52.848 53.050 0.110 0.000 0.931 155 N CB 0.684 39.214 38.487 0.071 0.000 1.150 155 N HN 0.251 nan 8.380 nan 0.000 0.512 156 V N 6.108 126.081 119.914 0.099 0.000 2.364 156 V HA 0.004 4.123 4.120 -0.002 0.000 0.252 156 V C 1.771 177.864 176.094 -0.003 0.000 1.075 156 V CA 0.010 62.366 62.300 0.092 0.000 1.033 156 V CB 0.312 32.224 31.823 0.149 0.000 1.116 156 V HN 0.712 nan 8.190 nan 0.000 0.488 157 L N 3.574 124.738 121.223 -0.098 0.000 2.093 157 L HA 0.128 4.467 4.340 -0.002 0.000 0.208 157 L C 1.090 177.729 176.870 -0.386 0.000 1.085 157 L CA 1.537 56.191 54.840 -0.309 0.000 0.755 157 L CB -0.172 41.582 42.059 -0.508 0.000 0.904 157 L HN 0.774 nan 8.230 nan 0.000 0.435 158 A N -1.346 121.335 122.820 -0.230 0.000 2.608 158 A HA 0.580 4.899 4.320 -0.002 0.000 0.292 158 A C -1.015 176.547 177.584 -0.036 0.000 1.066 158 A CA -0.261 51.706 52.037 -0.117 0.000 0.676 158 A CB 1.669 20.597 19.000 -0.121 0.000 1.277 158 A HN -0.133 nan 8.150 nan 0.000 0.413 159 S N 0.549 116.244 115.700 -0.008 0.000 2.737 159 S HA 0.590 5.059 4.470 -0.002 0.000 0.269 159 S C -1.108 173.478 174.600 -0.022 0.000 1.150 159 S CA -0.231 57.967 58.200 -0.004 0.000 1.077 159 S CB 0.767 63.998 63.200 0.051 0.000 1.075 159 S HN 0.983 nan 8.310 nan 0.000 0.476 160 Q N 4.026 123.796 119.800 -0.050 0.000 2.372 160 Q HA 0.639 4.978 4.340 -0.002 0.000 0.273 160 Q C -2.884 173.058 176.000 -0.096 0.000 1.078 160 Q CA -2.525 53.245 55.803 -0.056 0.000 0.806 160 Q CB 2.305 31.021 28.738 -0.037 0.000 1.332 160 Q HN 0.384 nan 8.270 nan 0.000 0.435 161 P HA 0.199 nan 4.420 nan 0.000 0.275 161 P C -1.123 176.093 177.300 -0.139 0.000 1.227 161 P CA 0.006 63.014 63.100 -0.153 0.000 0.781 161 P CB 1.233 32.846 31.700 -0.145 0.000 0.906 162 A N 1.839 124.556 122.820 -0.172 0.000 2.624 162 A HA 0.220 4.539 4.320 -0.002 0.000 0.287 162 A C 0.033 177.541 177.584 -0.127 0.000 1.087 162 A CA -0.142 51.822 52.037 -0.121 0.000 0.964 162 A CB -0.546 18.397 19.000 -0.095 0.000 1.231 162 A HN 0.493 nan 8.150 nan 0.000 0.551 163 D N -0.670 119.605 120.400 -0.208 0.000 2.701 163 D HA -0.233 4.406 4.640 -0.002 0.000 0.235 163 D C -0.072 176.172 176.300 -0.093 0.000 1.155 163 D CA 1.288 55.157 54.000 -0.218 0.000 0.649 163 D CB -1.848 38.891 40.800 -0.101 0.000 1.050 163 D HN 0.540 nan 8.370 nan 0.000 0.425 164 F N -1.830 118.075 119.950 -0.075 0.000 3.093 164 F HA -0.288 4.237 4.527 -0.004 0.000 0.283 164 F C 0.820 176.588 175.800 -0.054 0.000 0.848 164 F CA 1.099 59.055 58.000 -0.074 0.000 1.059 164 F CB -1.904 37.054 39.000 -0.069 0.000 1.191 164 F HN 0.252 nan 8.300 nan 0.000 0.514 165 D N -1.029 119.427 120.400 0.094 0.000 2.350 165 D HA 0.447 5.085 4.640 -0.002 0.000 0.245 165 D C 1.138 177.452 176.300 0.025 0.000 1.036 165 D CA -0.668 53.362 54.000 0.051 0.000 0.848 165 D CB 1.088 41.904 40.800 0.028 0.000 1.307 165 D HN 0.064 nan 8.370 nan 0.000 0.469 166 R N 3.059 123.571 120.500 0.019 0.000 2.070 166 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 166 R C 1.777 178.078 176.300 0.001 0.000 1.138 166 R CA 1.226 57.332 56.100 0.009 0.000 0.936 166 R CB -0.184 30.121 30.300 0.008 0.000 0.839 166 R HN 0.591 nan 8.270 nan 0.000 0.429 167 I N 1.509 122.080 120.570 0.001 0.000 2.163 167 I HA -0.297 3.872 4.170 -0.002 0.000 0.243 167 I C 2.105 178.217 176.117 -0.008 0.000 1.085 167 I CA 1.660 62.958 61.300 -0.003 0.000 1.347 167 I CB -1.089 36.910 38.000 -0.002 0.000 1.044 167 I HN 0.240 nan 8.210 nan 0.000 0.408 168 K N 0.627 121.021 120.400 -0.011 0.000 2.147 168 K HA -0.109 4.210 4.320 -0.002 0.000 0.205 168 K C 2.208 178.793 176.600 -0.025 0.000 1.049 168 K CA 1.310 57.586 56.287 -0.020 0.000 0.936 168 K CB -0.468 32.016 32.500 -0.027 0.000 0.722 168 K HN 0.461 nan 8.250 nan 0.000 0.446 169 G N 1.868 110.654 108.800 -0.024 0.000 2.418 169 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 169 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 169 G C 1.393 176.279 174.900 -0.023 0.000 1.158 169 G CA 0.496 45.578 45.100 -0.030 0.000 0.771 169 G HN 0.163 nan 8.290 nan 0.000 0.545 170 L N 1.592 122.807 121.223 -0.014 0.000 1.994 170 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 170 L C 2.165 179.029 176.870 -0.009 0.000 1.071 170 L CA 2.027 56.861 54.840 -0.009 0.000 0.745 170 L CB -1.316 40.740 42.059 -0.005 0.000 0.892 170 L HN 0.094 nan 8.230 nan 0.000 0.431 171 N N -0.128 118.566 118.700 -0.010 0.000 2.069 171 N HA -0.158 4.581 4.740 -0.002 0.000 0.191 171 N C 1.942 177.445 175.510 -0.010 0.000 1.031 171 N CA 1.857 54.901 53.050 -0.010 0.000 0.852 171 N CB -0.631 37.849 38.487 -0.011 0.000 1.018 171 N HN 0.327 nan 8.380 nan 0.000 0.423 172 V N 1.306 121.210 119.914 -0.016 0.000 2.343 172 V HA -0.200 3.919 4.120 -0.002 0.000 0.247 172 V C 2.381 178.470 176.094 -0.008 0.000 1.051 172 V CA 1.383 63.673 62.300 -0.017 0.000 1.036 172 V CB -0.419 31.385 31.823 -0.032 0.000 0.654 172 V HN 0.208 nan 8.190 nan 0.000 0.451 173 M N -0.060 119.532 119.600 -0.012 0.000 2.086 173 M HA -0.191 4.287 4.480 -0.002 0.000 0.261 173 M C 2.170 178.474 176.300 0.006 0.000 1.067 173 M CA 2.012 57.309 55.300 -0.005 0.000 1.116 173 M CB -0.589 32.005 32.600 -0.010 0.000 1.348 173 M HN 0.295 nan 8.290 nan 0.000 0.407 174 Q N 0.190 119.991 119.800 0.002 0.000 2.061 174 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 174 Q C 1.785 177.789 176.000 0.006 0.000 0.984 174 Q CA 2.302 58.107 55.803 0.004 0.000 0.846 174 Q CB -0.265 28.473 28.738 -0.000 0.000 0.902 174 Q HN 0.589 nan 8.270 nan 0.000 0.421 175 N N -0.258 118.445 118.700 0.006 0.000 2.069 175 N HA -0.150 4.589 4.740 -0.002 0.000 0.191 175 N C 1.615 177.137 175.510 0.021 0.000 1.031 175 N CA 1.380 54.434 53.050 0.007 0.000 0.852 175 N CB -0.280 38.211 38.487 0.006 0.000 1.018 175 N HN 0.315 nan 8.380 nan 0.000 0.423 176 L N 0.506 121.757 121.223 0.046 0.000 2.376 176 L HA 0.035 4.374 4.340 -0.002 0.000 0.219 176 L C 2.235 179.180 176.870 0.125 0.000 1.133 176 L CA 0.181 55.090 54.840 0.115 0.000 0.816 176 L CB -0.170 41.963 42.059 0.123 0.000 0.933 176 L HN 0.141 nan 8.230 nan 0.000 0.449 177 L N -0.102 121.157 121.223 0.061 0.000 2.109 177 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 177 L C 2.886 179.767 176.870 0.018 0.000 1.086 177 L CA 1.869 56.737 54.840 0.047 0.000 0.760 177 L CB -0.417 41.657 42.059 0.025 0.000 0.910 177 L HN 0.472 nan 8.230 nan 0.000 0.437 178 T N -2.630 111.922 114.554 -0.003 0.000 2.788 178 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 178 T C 1.796 176.452 174.700 -0.072 0.000 1.044 178 T CA 1.123 63.206 62.100 -0.028 0.000 1.139 178 T CB -0.197 68.656 68.868 -0.026 0.000 0.867 178 T HN 0.310 nan 8.240 nan 0.000 0.454 179 A N 1.373 124.118 122.820 -0.125 0.000 1.898 179 A HA 0.075 4.393 4.320 -0.002 0.000 0.214 179 A C 1.278 178.579 177.584 -0.472 0.000 1.183 179 A CA 0.632 52.469 52.037 -0.332 0.000 0.622 179 A CB -0.342 18.379 19.000 -0.466 0.000 0.824 179 A HN 0.808 nan 8.150 nan 0.000 0.444 180 H N -0.836 118.235 119.070 0.001 0.000 2.541 180 H HA 0.214 4.769 4.556 -0.002 0.000 0.246 180 H C -2.227 173.102 175.328 0.000 0.000 1.341 180 H CA -1.495 54.554 56.048 0.003 0.000 1.469 180 H CB 0.747 30.512 29.762 0.006 0.000 1.472 180 H HN 0.361 nan 8.280 nan 0.000 0.503 181 P HA -0.105 nan 4.420 nan 0.000 0.226 181 P C 0.720 178.045 177.300 0.042 0.000 1.153 181 P CA 0.834 63.959 63.100 0.042 0.000 0.777 181 P CB 0.389 32.099 31.700 0.017 0.000 0.794 182 D N -0.262 120.171 120.400 0.055 0.000 2.328 182 D HA -0.012 4.626 4.640 -0.002 0.000 0.226 182 D C 0.753 177.073 176.300 0.034 0.000 1.066 182 D CA -0.451 53.573 54.000 0.040 0.000 0.861 182 D CB -0.966 39.859 40.800 0.042 0.000 0.912 182 D HN -0.011 nan 8.370 nan 0.000 0.521 183 V N 0.792 120.732 119.914 0.044 0.000 2.694 183 V HA -0.117 4.002 4.120 -0.002 0.000 0.306 183 V C 0.950 177.040 176.094 -0.006 0.000 1.054 183 V CA 0.696 63.005 62.300 0.014 0.000 1.161 183 V CB 1.041 32.874 31.823 0.015 0.000 0.916 183 V HN 0.103 nan 8.190 nan 0.000 0.490 184 Q N 4.505 124.288 119.800 -0.030 0.000 2.349 184 Q HA 0.462 4.801 4.340 -0.002 0.000 0.209 184 Q C 0.345 176.312 176.000 -0.054 0.000 0.920 184 Q CA 0.831 56.609 55.803 -0.041 0.000 0.901 184 Q CB 0.906 29.610 28.738 -0.056 0.000 1.021 184 Q HN 0.935 nan 8.270 nan 0.000 0.519 185 A N -0.009 122.769 122.820 -0.070 0.000 2.587 185 A HA 0.656 4.974 4.320 -0.002 0.000 0.293 185 A C -1.469 176.095 177.584 -0.034 0.000 1.087 185 A CA -0.530 51.471 52.037 -0.059 0.000 0.692 185 A CB 1.849 20.785 19.000 -0.107 0.000 1.291 185 A HN -0.027 nan 8.150 nan 0.000 0.407 186 V N 1.244 121.159 119.914 0.002 0.000 2.588 186 V HA 0.535 4.654 4.120 -0.002 0.000 0.304 186 V C -1.304 174.829 176.094 0.065 0.000 1.042 186 V CA -0.328 61.973 62.300 0.001 0.000 0.877 186 V CB 1.593 33.406 31.823 -0.017 0.000 0.996 186 V HN 0.845 nan 8.190 nan 0.000 0.425 187 F N 5.180 125.009 119.950 -0.201 0.000 2.332 187 F HA 0.800 5.325 4.527 -0.003 0.000 0.368 187 F C 0.265 175.937 175.800 -0.213 0.000 1.110 187 F CA -1.276 56.578 58.000 -0.244 0.000 1.087 187 F CB 0.724 39.391 39.000 -0.555 0.000 1.235 187 F HN 0.559 nan 8.300 nan 0.000 0.470 188 A N 5.693 128.245 122.820 -0.446 0.000 2.276 188 A HA 0.349 4.668 4.320 -0.002 0.000 0.316 188 A C 0.636 177.790 177.584 -0.716 0.000 1.229 188 A CA -0.523 51.221 52.037 -0.488 0.000 0.851 188 A CB 0.617 19.507 19.000 -0.183 0.000 1.165 188 A HN 0.878 nan 8.150 nan 0.000 0.513 189 Q N 0.885 120.270 119.800 -0.691 0.000 2.541 189 Q HA -0.077 4.262 4.340 -0.002 0.000 0.215 189 Q C 0.259 176.248 176.000 -0.019 0.000 0.977 189 Q CA 0.776 56.307 55.803 -0.454 0.000 0.934 189 Q CB -0.101 28.471 28.738 -0.277 0.000 0.988 189 Q HN 0.845 nan 8.270 nan 0.000 0.521 190 N N -1.786 116.948 118.700 0.057 0.000 2.825 190 N HA 0.035 4.774 4.740 -0.002 0.000 0.253 190 N C -0.542 175.015 175.510 0.079 0.000 1.426 190 N CA -0.484 52.621 53.050 0.092 0.000 0.851 190 N CB 0.838 39.333 38.487 0.013 0.000 1.470 190 N HN -0.342 nan 8.380 nan 0.000 0.517 191 D N 0.186 120.630 120.400 0.073 0.000 2.144 191 D HA -0.092 4.547 4.640 -0.002 0.000 0.200 191 D C 1.133 177.451 176.300 0.031 0.000 0.978 191 D CA 1.180 55.211 54.000 0.053 0.000 0.833 191 D CB 0.225 41.049 40.800 0.041 0.000 0.961 191 D HN 0.538 nan 8.370 nan 0.000 0.470 192 E N 0.332 120.548 120.200 0.027 0.000 2.058 192 E HA -0.150 4.198 4.350 -0.002 0.000 0.194 192 E C 2.236 178.849 176.600 0.023 0.000 0.997 192 E CA 0.767 57.181 56.400 0.024 0.000 0.801 192 E CB -0.286 29.432 29.700 0.029 0.000 0.746 192 E HN 0.414 nan 8.360 nan 0.000 0.450 193 M N -0.037 119.581 119.600 0.029 0.000 2.175 193 M HA -0.089 4.390 4.480 -0.002 0.000 0.264 193 M C 2.379 178.670 176.300 -0.016 0.000 1.063 193 M CA 1.323 56.622 55.300 -0.002 0.000 1.119 193 M CB -0.261 32.324 32.600 -0.025 0.000 1.377 193 M HN 0.042 nan 8.290 nan 0.000 0.415 194 A N 0.576 123.392 122.820 -0.007 0.000 1.933 194 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 194 A C 2.087 179.676 177.584 0.008 0.000 1.175 194 A CA 1.319 53.356 52.037 -0.000 0.000 0.628 194 A CB -0.820 18.195 19.000 0.025 0.000 0.814 194 A HN 0.451 nan 8.150 nan 0.000 0.444 195 L N -0.926 120.303 121.223 0.011 0.000 2.109 195 L HA -0.064 4.275 4.340 -0.002 0.000 0.207 195 L C 2.814 179.687 176.870 0.005 0.000 1.086 195 L CA 0.922 55.768 54.840 0.010 0.000 0.760 195 L CB -0.717 41.349 42.059 0.010 0.000 0.910 195 L HN 0.485 nan 8.230 nan 0.000 0.437 196 G N -0.312 108.489 108.800 0.001 0.000 2.404 196 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.215 196 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.215 196 G C 1.793 176.690 174.900 -0.004 0.000 1.174 196 G CA 0.766 45.864 45.100 -0.002 0.000 0.780 196 G HN 0.437 nan 8.290 nan 0.000 0.537 197 A N 0.643 123.458 122.820 -0.009 0.000 1.908 197 A HA 0.022 4.341 4.320 -0.002 0.000 0.218 197 A C 2.454 180.037 177.584 -0.001 0.000 1.181 197 A CA 1.419 53.450 52.037 -0.009 0.000 0.627 197 A CB -0.468 18.521 19.000 -0.018 0.000 0.818 197 A HN 0.362 nan 8.150 nan 0.000 0.445 198 L N -1.281 119.944 121.223 0.003 0.000 2.046 198 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 198 L C 2.780 179.654 176.870 0.006 0.000 1.077 198 L CA 1.698 56.542 54.840 0.008 0.000 0.747 198 L CB -0.440 41.626 42.059 0.012 0.000 0.896 198 L HN 0.377 nan 8.230 nan 0.000 0.432 199 R N 0.751 121.253 120.500 0.004 0.000 2.081 199 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 199 R C 2.184 178.485 176.300 0.002 0.000 1.131 199 R CA 1.796 57.898 56.100 0.003 0.000 0.960 199 R CB -0.772 29.529 30.300 0.002 0.000 0.856 199 R HN 0.316 nan 8.270 nan 0.000 0.436 200 A N 0.481 123.302 122.820 0.001 0.000 1.877 200 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 200 A C 2.330 179.916 177.584 0.003 0.000 1.186 200 A CA 1.614 53.651 52.037 0.001 0.000 0.620 200 A CB -0.669 18.331 19.000 -0.000 0.000 0.822 200 A HN 0.360 nan 8.150 nan 0.000 0.443 201 L N -0.833 120.393 121.223 0.004 0.000 2.046 201 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 201 L C 2.894 179.767 176.870 0.005 0.000 1.077 201 L CA 1.764 56.607 54.840 0.006 0.000 0.747 201 L CB -0.516 41.547 42.059 0.007 0.000 0.896 201 L HN 0.619 nan 8.230 nan 0.000 0.432 202 Q N -0.017 119.787 119.800 0.005 0.000 2.020 202 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 202 Q C 2.027 178.029 176.000 0.004 0.000 0.982 202 Q CA 2.633 58.439 55.803 0.005 0.000 0.838 202 Q CB -0.647 28.095 28.738 0.005 0.000 0.899 202 Q HN 0.227 nan 8.270 nan 0.000 0.423 203 T N 0.122 114.678 114.554 0.003 0.000 2.759 203 T HA -0.088 4.261 4.350 -0.002 0.000 0.269 203 T C 1.523 176.224 174.700 0.002 0.000 1.042 203 T CA 1.420 63.521 62.100 0.002 0.000 1.140 203 T CB -0.524 68.345 68.868 0.002 0.000 0.864 203 T HN 0.509 nan 8.240 nan 0.000 0.455 204 A N 0.003 122.825 122.820 0.003 0.000 2.169 204 A HA 0.477 4.796 4.320 -0.002 0.000 0.212 204 A C 1.787 179.373 177.584 0.003 0.000 1.153 204 A CA 0.966 53.005 52.037 0.003 0.000 0.756 204 A CB -0.588 18.414 19.000 0.004 0.000 0.813 204 A HN 0.779 nan 8.150 nan 0.000 0.471 205 G N -0.769 108.033 108.800 0.004 0.000 2.149 205 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.235 205 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.235 205 G C 0.051 174.953 174.900 0.004 0.000 1.018 205 G CA 0.330 45.432 45.100 0.004 0.000 0.728 205 G HN 0.372 nan 8.290 nan 0.000 0.508 206 K N 1.089 121.492 120.400 0.005 0.000 2.533 206 K HA 0.371 4.690 4.320 -0.002 0.000 0.207 206 K C 1.417 178.020 176.600 0.006 0.000 1.052 206 K CA 0.329 56.619 56.287 0.005 0.000 1.030 206 K CB 0.783 33.287 32.500 0.007 0.000 1.522 206 K HN 0.404 nan 8.250 nan 0.000 0.543 207 S N 0.157 115.860 115.700 0.006 0.000 2.562 207 S HA -0.078 4.391 4.470 -0.002 0.000 0.221 207 S C 1.084 175.687 174.600 0.006 0.000 0.975 207 S CA 0.556 58.760 58.200 0.007 0.000 0.918 207 S CB 0.041 63.245 63.200 0.007 0.000 0.772 207 S HN 0.516 nan 8.310 nan 0.000 0.531 208 D N 1.284 121.686 120.400 0.003 0.000 2.347 208 D HA -0.008 4.630 4.640 -0.002 0.000 0.215 208 D C 0.307 176.605 176.300 -0.003 0.000 0.976 208 D CA 0.104 54.103 54.000 -0.000 0.000 0.884 208 D CB -0.322 40.477 40.800 -0.002 0.000 0.915 208 D HN 0.320 nan 8.370 nan 0.000 0.526 209 V N 2.013 121.927 119.914 -0.000 0.000 2.455 209 V HA 0.068 4.186 4.120 -0.002 0.000 0.273 209 V C 0.612 176.707 176.094 0.002 0.000 1.045 209 V CA -0.304 61.994 62.300 -0.003 0.000 0.976 209 V CB 1.213 33.036 31.823 0.000 0.000 0.993 209 V HN 0.206 nan 8.190 nan 0.000 0.475 210 M N 6.207 125.804 119.600 -0.006 0.000 2.108 210 M HA 0.363 4.842 4.480 -0.002 0.000 0.347 210 M C -1.051 175.268 176.300 0.031 0.000 1.326 210 M CA -0.151 55.154 55.300 0.008 0.000 1.126 210 M CB 0.888 33.473 32.600 -0.025 0.000 1.606 210 M HN 0.469 nan 8.290 nan 0.000 0.462 211 V N 6.189 126.137 119.914 0.056 0.000 2.398 211 V HA 0.441 4.560 4.120 -0.002 0.000 0.286 211 V C -0.329 175.840 176.094 0.125 0.000 1.026 211 V CA -0.736 61.608 62.300 0.074 0.000 0.868 211 V CB 1.733 33.584 31.823 0.047 0.000 0.982 211 V HN 0.588 nan 8.190 nan 0.000 0.443 212 V N 4.311 124.334 119.914 0.181 0.000 2.448 212 V HA 0.750 4.869 4.120 -0.002 0.000 0.295 212 V C 0.748 177.009 176.094 0.279 0.000 1.025 212 V CA 0.015 62.464 62.300 0.248 0.000 0.859 212 V CB 1.374 33.392 31.823 0.325 0.000 0.988 212 V HN 0.965 nan 8.190 nan 0.000 0.431 213 G N 2.645 111.567 108.800 0.204 0.000 2.641 213 G HA2 0.713 4.672 3.960 -0.002 0.000 0.239 213 G HA3 0.713 4.672 3.960 -0.002 0.000 0.239 213 G C -1.478 173.616 174.900 0.323 0.000 1.402 213 G CA -0.337 44.877 45.100 0.192 0.000 1.046 213 G HN 0.464 nan 8.290 nan 0.000 0.565 214 F N -0.986 119.019 119.950 0.092 0.000 2.639 214 F HA 0.428 4.954 4.527 -0.002 0.000 0.320 214 F C -0.494 175.321 175.800 0.025 0.000 1.128 214 F CA -0.691 57.372 58.000 0.104 0.000 1.037 214 F CB 1.959 41.057 39.000 0.165 0.000 1.288 214 F HN 0.545 nan 8.300 nan 0.000 0.463 215 D N 2.354 122.915 120.400 0.268 0.000 1.836 215 D HA -0.061 4.578 4.640 -0.002 0.000 0.244 215 D C 1.018 177.341 176.300 0.037 0.000 0.698 215 D CA 1.196 55.300 54.000 0.173 0.000 1.037 215 D CB -1.161 39.696 40.800 0.095 0.000 1.478 215 D HN 1.468 nan 8.370 nan 0.000 0.762 216 G N 1.628 110.433 108.800 0.009 0.000 2.272 216 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.280 216 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.280 216 G C 0.391 175.288 174.900 -0.006 0.000 1.067 216 G CA 1.471 46.564 45.100 -0.012 0.000 0.902 216 G HN 0.934 nan 8.290 nan 0.000 0.500 217 T N -2.477 112.076 114.554 -0.002 0.000 2.813 217 T HA 0.553 4.902 4.350 -0.002 0.000 0.297 217 T C -0.450 174.247 174.700 -0.005 0.000 1.036 217 T CA -0.744 61.351 62.100 -0.010 0.000 1.044 217 T CB 1.712 70.573 68.868 -0.011 0.000 0.993 217 T HN -0.037 nan 8.240 nan 0.000 0.535 218 P HA -0.104 nan 4.420 nan 0.000 0.215 218 P C 1.038 178.338 177.300 -0.000 0.000 1.157 218 P CA 1.155 64.254 63.100 -0.002 0.000 0.874 218 P CB -0.036 31.664 31.700 -0.001 0.000 0.790 219 D N -1.188 119.212 120.400 0.000 0.000 2.178 219 D HA -0.070 4.569 4.640 -0.002 0.000 0.202 219 D C 2.228 178.531 176.300 0.006 0.000 0.974 219 D CA 1.550 55.551 54.000 0.003 0.000 0.841 219 D CB -1.070 39.732 40.800 0.003 0.000 0.953 219 D HN 0.172 nan 8.370 nan 0.000 0.478 220 G N 0.665 109.469 108.800 0.007 0.000 2.402 220 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 220 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 220 G C 1.512 176.415 174.900 0.006 0.000 1.162 220 G CA 0.277 45.384 45.100 0.012 0.000 0.777 220 G HN 0.211 nan 8.290 nan 0.000 0.539 221 E N 0.264 120.464 120.200 0.000 0.000 2.051 221 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 221 E C 2.371 178.971 176.600 -0.001 0.000 0.991 221 E CA 1.124 57.522 56.400 -0.004 0.000 0.799 221 E CB -0.139 29.558 29.700 -0.006 0.000 0.748 221 E HN 0.490 nan 8.360 nan 0.000 0.449 222 K N 0.810 121.212 120.400 0.002 0.000 2.057 222 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 222 K C 2.123 178.727 176.600 0.006 0.000 1.049 222 K CA 1.281 57.570 56.287 0.004 0.000 0.931 222 K CB -0.128 32.374 32.500 0.004 0.000 0.714 222 K HN 0.041 nan 8.250 nan 0.000 0.440 223 A N 0.796 123.621 122.820 0.009 0.000 1.933 223 A HA -0.094 4.224 4.320 -0.002 0.000 0.218 223 A C 2.229 179.822 177.584 0.015 0.000 1.175 223 A CA 1.571 53.616 52.037 0.013 0.000 0.628 223 A CB -0.521 18.489 19.000 0.016 0.000 0.814 223 A HN 0.197 nan 8.150 nan 0.000 0.444 224 V N 0.860 120.781 119.914 0.012 0.000 2.270 224 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 224 V C 2.293 178.393 176.094 0.010 0.000 1.043 224 V CA 2.084 64.391 62.300 0.011 0.000 1.014 224 V CB -0.928 30.894 31.823 -0.002 0.000 0.645 224 V HN 0.551 nan 8.190 nan 0.000 0.447 225 N N 0.495 119.198 118.700 0.005 0.000 2.104 225 N HA -0.173 4.566 4.740 -0.002 0.000 0.190 225 N C 1.425 176.940 175.510 0.008 0.000 1.024 225 N CA 1.605 54.658 53.050 0.005 0.000 0.853 225 N CB -0.496 37.992 38.487 0.002 0.000 1.008 225 N HN 0.456 nan 8.380 nan 0.000 0.424 226 D N -0.344 120.062 120.400 0.009 0.000 2.378 226 D HA 0.066 4.705 4.640 -0.002 0.000 0.227 226 D C 1.130 177.438 176.300 0.013 0.000 1.012 226 D CA 0.647 54.653 54.000 0.010 0.000 0.905 226 D CB -0.237 40.569 40.800 0.009 0.000 0.895 226 D HN 0.394 nan 8.370 nan 0.000 0.532 227 G N 0.899 109.709 108.800 0.016 0.000 2.148 227 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.254 227 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.254 227 G C 1.210 176.124 174.900 0.024 0.000 0.981 227 G CA 0.880 45.993 45.100 0.021 0.000 0.670 227 G HN 0.349 nan 8.290 nan 0.000 0.528 228 K N -1.166 119.247 120.400 0.022 0.000 2.141 228 K HA 0.399 4.718 4.320 -0.002 0.000 0.202 228 K C 1.075 177.694 176.600 0.031 0.000 1.045 228 K CA 0.464 56.764 56.287 0.023 0.000 0.971 228 K CB 0.236 32.747 32.500 0.018 0.000 0.795 228 K HN 0.345 nan 8.250 nan 0.000 0.459 229 L N 0.639 121.882 121.223 0.035 0.000 2.290 229 L HA 0.279 4.617 4.340 -0.002 0.000 0.284 229 L C 0.757 177.666 176.870 0.066 0.000 1.078 229 L CA -0.019 54.849 54.840 0.047 0.000 0.815 229 L CB 1.281 43.364 42.059 0.040 0.000 1.162 229 L HN 0.197 nan 8.230 nan 0.000 0.435 230 A N 4.472 127.352 122.820 0.099 0.000 1.898 230 A HA 0.482 4.801 4.320 -0.002 0.000 0.216 230 A C 0.926 178.610 177.584 0.167 0.000 1.181 230 A CA 1.329 53.464 52.037 0.164 0.000 0.620 230 A CB -0.461 18.669 19.000 0.216 0.000 0.819 230 A HN 1.089 nan 8.150 nan 0.000 0.442 231 A N -3.422 119.461 122.820 0.105 0.000 2.601 231 A HA 0.624 4.943 4.320 -0.002 0.000 0.291 231 A C -0.446 177.137 177.584 -0.002 0.000 1.075 231 A CA 0.353 52.371 52.037 -0.031 0.000 0.671 231 A CB 0.411 19.266 19.000 -0.242 0.000 1.277 231 A HN 0.577 nan 8.150 nan 0.000 0.417 232 T N 0.110 114.629 114.554 -0.060 0.000 2.865 232 T HA 0.654 5.003 4.350 -0.002 0.000 0.294 232 T C -1.552 173.063 174.700 -0.141 0.000 1.119 232 T CA -0.473 61.601 62.100 -0.044 0.000 1.007 232 T CB 0.899 69.757 68.868 -0.016 0.000 1.225 232 T HN 0.640 nan 8.240 nan 0.000 0.515 233 I N 2.935 123.366 120.570 -0.232 0.000 2.382 233 I HA 0.612 4.781 4.170 -0.002 0.000 0.286 233 I C 0.339 176.256 176.117 -0.334 0.000 1.002 233 I CA -0.826 60.229 61.300 -0.408 0.000 1.135 233 I CB 0.657 38.133 38.000 -0.873 0.000 1.288 233 I HN 0.786 nan 8.210 nan 0.000 0.448 234 A N 6.553 129.257 122.820 -0.195 0.000 2.325 234 A HA 0.628 4.947 4.320 -0.002 0.000 0.333 234 A C -0.048 177.510 177.584 -0.042 0.000 1.155 234 A CA -0.603 51.381 52.037 -0.088 0.000 0.814 234 A CB 1.172 20.142 19.000 -0.050 0.000 1.206 234 A HN 0.715 nan 8.150 nan 0.000 0.482 235 Q N 0.005 119.834 119.800 0.048 0.000 2.417 235 Q HA 0.385 4.724 4.340 -0.002 0.000 0.241 235 Q C -1.076 174.966 176.000 0.070 0.000 1.008 235 Q CA 0.096 55.964 55.803 0.110 0.000 0.901 235 Q CB 0.850 29.747 28.738 0.266 0.000 1.259 235 Q HN 0.616 nan 8.270 nan 0.000 0.489 236 L N 3.820 125.052 121.223 0.014 0.000 2.371 236 L HA 0.229 4.568 4.340 -0.002 0.000 0.262 236 L C -1.649 175.124 176.870 -0.161 0.000 1.054 236 L CA -1.571 53.229 54.840 -0.066 0.000 0.924 236 L CB 0.904 42.929 42.059 -0.057 0.000 1.295 236 L HN 0.455 nan 8.230 nan 0.000 0.441 237 P HA -0.224 nan 4.420 nan 0.000 0.215 237 P C 0.997 178.068 177.300 -0.382 0.000 1.153 237 P CA 1.475 64.172 63.100 -0.672 0.000 0.853 237 P CB 0.144 31.002 31.700 -1.403 0.000 0.788 238 D N 0.029 120.266 120.400 -0.271 0.000 2.123 238 D HA -0.224 4.414 4.640 -0.002 0.000 0.196 238 D C 1.676 177.900 176.300 -0.127 0.000 0.992 238 D CA 1.298 55.196 54.000 -0.170 0.000 0.833 238 D CB -0.794 39.930 40.800 -0.127 0.000 0.954 238 D HN 0.150 nan 8.370 nan 0.000 0.455 239 Q N 0.234 119.966 119.800 -0.113 0.000 2.230 239 Q HA 0.056 4.395 4.340 -0.002 0.000 0.202 239 Q C 2.698 178.652 176.000 -0.076 0.000 0.963 239 Q CA 0.322 56.077 55.803 -0.079 0.000 0.866 239 Q CB -0.107 28.596 28.738 -0.058 0.000 0.931 239 Q HN 0.521 nan 8.270 nan 0.000 0.452 240 I N 0.127 120.641 120.570 -0.093 0.000 2.202 240 I HA -0.180 3.989 4.170 -0.002 0.000 0.242 240 I C 2.341 178.414 176.117 -0.074 0.000 1.091 240 I CA 1.219 62.476 61.300 -0.072 0.000 1.368 240 I CB -0.682 37.280 38.000 -0.062 0.000 1.058 240 I HN 0.193 nan 8.210 nan 0.000 0.410 241 G N 0.645 109.390 108.800 -0.091 0.000 2.491 241 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.218 241 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.218 241 G C 1.866 176.724 174.900 -0.070 0.000 1.180 241 G CA 0.990 46.047 45.100 -0.072 0.000 0.774 241 G HN 0.494 nan 8.290 nan 0.000 0.562 242 A N 0.695 123.472 122.820 -0.072 0.000 1.883 242 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 242 A C 2.246 179.782 177.584 -0.079 0.000 1.186 242 A CA 2.463 54.460 52.037 -0.067 0.000 0.624 242 A CB -0.436 18.528 19.000 -0.059 0.000 0.822 242 A HN 0.363 nan 8.150 nan 0.000 0.444 243 K N -0.123 120.227 120.400 -0.083 0.000 2.147 243 K HA -0.034 4.285 4.320 -0.002 0.000 0.205 243 K C 1.879 178.400 176.600 -0.133 0.000 1.049 243 K CA 1.493 57.714 56.287 -0.110 0.000 0.936 243 K CB -0.846 31.605 32.500 -0.083 0.000 0.722 243 K HN 0.351 nan 8.250 nan 0.000 0.446 244 G N -0.138 108.603 108.800 -0.099 0.000 2.459 244 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 244 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 244 G C 1.526 176.356 174.900 -0.116 0.000 1.183 244 G CA 1.107 46.152 45.100 -0.091 0.000 0.776 244 G HN 0.195 nan 8.290 nan 0.000 0.552 245 V N 0.906 120.751 119.914 -0.116 0.000 2.343 245 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 245 V C 2.617 178.615 176.094 -0.159 0.000 1.051 245 V CA 2.303 64.514 62.300 -0.148 0.000 1.036 245 V CB -0.383 31.374 31.823 -0.110 0.000 0.654 245 V HN 0.638 nan 8.190 nan 0.000 0.451 246 E N -0.032 120.090 120.200 -0.130 0.000 2.118 246 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 246 E C 2.099 178.596 176.600 -0.172 0.000 0.992 246 E CA 1.940 58.263 56.400 -0.129 0.000 0.804 246 E CB -0.105 29.512 29.700 -0.137 0.000 0.741 246 E HN 0.638 nan 8.360 nan 0.000 0.458 247 T N 0.275 114.698 114.554 -0.220 0.000 2.896 247 T HA 0.027 4.376 4.350 -0.002 0.000 0.263 247 T C 1.837 176.457 174.700 -0.133 0.000 1.050 247 T CA 0.905 62.867 62.100 -0.231 0.000 1.140 247 T CB -0.131 68.583 68.868 -0.258 0.000 0.877 247 T HN 0.325 nan 8.240 nan 0.000 0.457 248 A N 1.827 124.559 122.820 -0.146 0.000 1.933 248 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 248 A C 2.059 179.538 177.584 -0.176 0.000 1.175 248 A CA 1.983 53.926 52.037 -0.157 0.000 0.628 248 A CB -0.800 18.074 19.000 -0.209 0.000 0.814 248 A HN 0.514 nan 8.150 nan 0.000 0.444 249 D N -0.302 119.982 120.400 -0.193 0.000 2.104 249 D HA -0.186 4.453 4.640 -0.002 0.000 0.194 249 D C 1.905 178.212 176.300 0.012 0.000 0.994 249 D CA 1.903 55.864 54.000 -0.064 0.000 0.830 249 D CB -0.130 40.705 40.800 0.059 0.000 0.959 249 D HN 0.479 nan 8.370 nan 0.000 0.452 250 K N -0.249 120.138 120.400 -0.021 0.000 2.057 250 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 250 K C 2.265 178.872 176.600 0.012 0.000 1.049 250 K CA 1.160 57.446 56.287 -0.001 0.000 0.931 250 K CB -0.197 32.293 32.500 -0.018 0.000 0.714 250 K HN 0.082 nan 8.250 nan 0.000 0.440 251 V N 2.005 121.917 119.914 -0.002 0.000 2.295 251 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 251 V C 2.257 178.360 176.094 0.015 0.000 1.049 251 V CA 1.578 63.884 62.300 0.010 0.000 1.024 251 V CB -0.428 31.396 31.823 0.003 0.000 0.648 251 V HN 0.280 nan 8.190 nan 0.000 0.447 252 L N -0.479 120.751 121.223 0.011 0.000 2.079 252 L HA -0.215 4.123 4.340 -0.002 0.000 0.210 252 L C 2.435 179.339 176.870 0.056 0.000 1.081 252 L CA 1.671 56.534 54.840 0.039 0.000 0.752 252 L CB -0.476 41.624 42.059 0.069 0.000 0.896 252 L HN 0.301 nan 8.230 nan 0.000 0.433 253 K N -0.429 120.006 120.400 0.058 0.000 2.504 253 K HA 0.047 4.365 4.320 -0.002 0.000 0.195 253 K C 1.229 177.851 176.600 0.036 0.000 1.036 253 K CA 0.632 56.949 56.287 0.050 0.000 0.984 253 K CB 0.093 32.623 32.500 0.051 0.000 0.788 253 K HN 0.435 nan 8.250 nan 0.000 0.488 254 G N 1.513 110.332 108.800 0.032 0.000 2.157 254 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.239 254 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.239 254 G C -0.384 174.534 174.900 0.029 0.000 0.982 254 G CA -0.262 44.855 45.100 0.028 0.000 0.650 254 G HN 0.347 nan 8.290 nan 0.000 0.527 255 E N 0.425 120.644 120.200 0.032 0.000 2.383 255 E HA 0.355 4.704 4.350 -0.002 0.000 0.264 255 E C 0.179 176.805 176.600 0.043 0.000 1.050 255 E CA -0.004 56.418 56.400 0.036 0.000 0.896 255 E CB 0.510 30.232 29.700 0.037 0.000 0.982 255 E HN 0.286 nan 8.360 nan 0.000 0.424 256 K N 1.880 122.307 120.400 0.045 0.000 2.284 256 K HA 0.151 4.469 4.320 -0.002 0.000 0.287 256 K C -0.208 176.436 176.600 0.074 0.000 1.081 256 K CA -0.392 55.925 56.287 0.049 0.000 0.910 256 K CB 0.729 33.251 32.500 0.037 0.000 1.088 256 K HN 0.269 nan 8.250 nan 0.000 0.478 257 V N -0.022 119.950 119.914 0.097 0.000 3.096 257 V HA 0.336 4.454 4.120 -0.002 0.000 0.319 257 V C -0.061 176.109 176.094 0.126 0.000 1.082 257 V CA -1.054 61.352 62.300 0.177 0.000 1.022 257 V CB 1.417 33.386 31.823 0.243 0.000 1.103 257 V HN 0.632 nan 8.190 nan 0.000 0.455 258 Q N 0.861 120.712 119.800 0.085 0.000 2.354 258 Q HA 0.434 4.773 4.340 -0.002 0.000 0.244 258 Q C 1.370 177.295 176.000 -0.125 0.000 0.969 258 Q CA 0.071 55.770 55.803 -0.174 0.000 0.885 258 Q CB 1.554 29.968 28.738 -0.540 0.000 1.241 258 Q HN 1.006 nan 8.270 nan 0.000 0.461 259 A N 2.532 125.293 122.820 -0.098 0.000 2.015 259 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 259 A C 0.483 178.058 177.584 -0.014 0.000 1.163 259 A CA 1.363 53.386 52.037 -0.023 0.000 0.646 259 A CB 0.274 19.266 19.000 -0.013 0.000 0.806 259 A HN 0.532 nan 8.150 nan 0.000 0.448 260 K N -1.436 118.881 120.400 -0.139 0.000 2.468 260 K HA 0.549 4.868 4.320 -0.002 0.000 0.252 260 K C -2.092 174.336 176.600 -0.287 0.000 0.932 260 K CA -0.452 55.791 56.287 -0.073 0.000 0.794 260 K CB 1.930 34.430 32.500 0.000 0.000 1.241 260 K HN 0.206 nan 8.250 nan 0.000 0.428 261 Y N 2.478 122.789 120.300 0.019 0.000 2.331 261 Y HA 0.270 4.825 4.550 0.007 0.000 0.334 261 Y C -2.131 173.770 175.900 0.000 0.000 0.960 261 Y CA -2.138 55.964 58.100 0.004 0.000 1.130 261 Y CB 1.562 40.015 38.460 -0.012 0.000 1.164 261 Y HN 0.383 nan 8.280 nan 0.000 0.458 262 P HA 0.206 nan 4.420 nan 0.000 0.275 262 P C -0.900 176.455 177.300 0.092 0.000 1.227 262 P CA -0.122 63.036 63.100 0.097 0.000 0.781 262 P CB 1.838 33.584 31.700 0.077 0.000 0.906 263 V N 3.026 122.982 119.914 0.070 0.000 2.540 263 V HA 0.206 4.325 4.120 -0.002 0.000 0.302 263 V C 0.316 176.438 176.094 0.048 0.000 1.035 263 V CA -0.674 61.655 62.300 0.047 0.000 0.873 263 V CB 1.621 33.460 31.823 0.027 0.000 0.992 263 V HN 0.475 nan 8.190 nan 0.000 0.428 264 D N 2.770 123.188 120.400 0.031 0.000 2.390 264 D HA 0.387 5.026 4.640 -0.002 0.000 0.236 264 D C -0.312 175.996 176.300 0.014 0.000 1.189 264 D CA 0.445 54.458 54.000 0.022 0.000 0.887 264 D CB 0.944 41.747 40.800 0.006 0.000 1.198 264 D HN 0.245 nan 8.370 nan 0.000 0.444 265 L N 0.519 121.741 121.223 -0.001 0.000 2.323 265 L HA 0.453 4.792 4.340 -0.002 0.000 0.265 265 L C 0.085 176.915 176.870 -0.066 0.000 1.012 265 L CA -0.842 53.977 54.840 -0.034 0.000 0.820 265 L CB 1.651 43.672 42.059 -0.063 0.000 1.334 265 L HN 0.297 nan 8.230 nan 0.000 0.427 266 K N 0.889 121.236 120.400 -0.088 0.000 2.259 266 K HA 0.699 5.018 4.320 -0.002 0.000 0.249 266 K C -1.081 175.435 176.600 -0.140 0.000 0.942 266 K CA -0.872 55.358 56.287 -0.096 0.000 0.816 266 K CB 2.122 34.577 32.500 -0.075 0.000 1.155 266 K HN 0.262 nan 8.250 nan 0.000 0.428 267 L N 2.304 123.437 121.223 -0.150 0.000 2.416 267 L HA 0.192 4.531 4.340 -0.002 0.000 0.272 267 L C -1.050 175.706 176.870 -0.190 0.000 1.161 267 L CA 0.027 54.740 54.840 -0.212 0.000 0.845 267 L CB 1.214 43.114 42.059 -0.264 0.000 1.119 267 L HN 0.542 nan 8.230 nan 0.000 0.464 268 V N 6.314 126.113 119.914 -0.192 0.000 2.326 268 V HA 0.460 4.579 4.120 -0.002 0.000 0.281 268 V C -0.147 175.857 176.094 -0.151 0.000 1.015 268 V CA -0.486 61.731 62.300 -0.138 0.000 0.823 268 V CB 1.321 33.087 31.823 -0.095 0.000 1.009 268 V HN 0.654 nan 8.190 nan 0.000 0.436 269 V N 1.988 121.821 119.914 -0.136 0.000 3.103 269 V HA 0.656 4.774 4.120 -0.002 0.000 0.318 269 V C 0.041 176.113 176.094 -0.037 0.000 1.114 269 V CA -1.252 60.989 62.300 -0.098 0.000 1.020 269 V CB 1.788 33.548 31.823 -0.104 0.000 1.085 269 V HN 0.765 nan 8.190 nan 0.000 0.446 270 K N 1.294 121.692 120.400 -0.003 0.000 2.382 270 K HA 0.271 4.590 4.320 -0.002 0.000 0.275 270 K C -0.164 176.438 176.600 0.003 0.000 1.009 270 K CA 0.030 56.319 56.287 0.005 0.000 0.970 270 K CB 0.550 33.061 32.500 0.018 0.000 0.934 270 K HN 0.889 nan 8.250 nan 0.000 0.479 271 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 271 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 271 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 271 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481