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 3ein_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDFYYLPGSS PCRSVIMTAK AVGVELNKKL LNLQAGEHLK PEFLKINPQH DATA SEQUENCE TIPTLVDNGF ALWESRAIQV YLVEKYGKTD SLYPKCPKKR AVINQRLYFD DATA SEQUENCE MGTLYQSFAN YYYPQVFAKA PADPEAFKKI EAAFEFLNTF LEGQDYAAGD DATA SEQUENCE SLTVADIALV ATVSTFEVAK FEISKYANVN RWYENAKKVT PGWEENWAGC DATA SEQUENCE LEFKKYF 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.129 176.094 0.059 0.000 1.182 2 V CA 0.000 62.347 62.300 0.078 0.000 1.235 2 V CB 0.000 31.839 31.823 0.027 0.000 1.184 3 D N 3.605 124.060 120.400 0.092 0.000 2.255 3 D HA 0.590 5.231 4.640 0.001 0.000 0.249 3 D C -0.745 175.625 176.300 0.117 0.000 1.078 3 D CA 0.097 54.114 54.000 0.029 0.000 0.896 3 D CB 1.997 42.801 40.800 0.006 0.000 1.194 3 D HN 0.404 nan 8.370 nan 0.000 0.429 4 F N 2.994 122.831 119.950 -0.189 0.000 2.659 4 F HA 0.291 4.818 4.527 0.001 0.000 0.342 4 F C -1.667 174.086 175.800 -0.079 0.000 1.168 4 F CA -0.899 57.052 58.000 -0.082 0.000 1.003 4 F CB 0.416 39.334 39.000 -0.138 0.000 1.267 4 F HN 0.164 nan 8.300 nan 0.000 0.463 5 Y N 7.146 127.327 120.300 -0.198 0.000 2.327 5 Y HA 0.470 5.020 4.550 0.001 0.000 0.336 5 Y C -0.336 175.314 175.900 -0.417 0.000 1.035 5 Y CA -0.226 57.757 58.100 -0.196 0.000 1.165 5 Y CB 0.626 39.058 38.460 -0.047 0.000 1.181 5 Y HN 0.619 nan 8.280 nan 0.000 0.494 6 Y N 0.676 120.688 120.300 -0.481 0.000 2.750 6 Y HA 0.796 5.347 4.550 0.001 0.000 0.335 6 Y C -2.452 173.274 175.900 -0.290 0.000 1.252 6 Y CA -1.730 56.057 58.100 -0.523 0.000 1.064 6 Y CB 1.228 39.152 38.460 -0.893 0.000 1.321 6 Y HN 0.361 nan 8.280 nan 0.000 0.451 7 L N 2.276 123.185 121.223 -0.523 0.000 2.388 7 L HA 0.490 4.831 4.340 0.001 0.000 0.264 7 L C -1.882 174.862 176.870 -0.210 0.000 0.998 7 L CA -2.174 52.323 54.840 -0.572 0.000 0.817 7 L CB 3.145 45.003 42.059 -0.335 0.000 1.338 7 L HN 0.498 nan 8.230 nan 0.000 0.414 8 P HA -0.097 nan 4.420 nan 0.000 0.218 8 P C 1.173 178.496 177.300 0.038 0.000 1.149 8 P CA 1.134 64.296 63.100 0.102 0.000 0.817 8 P CB 0.324 32.074 31.700 0.083 0.000 0.785 9 G N -0.155 108.639 108.800 -0.010 0.000 2.484 9 G HA2 -0.118 3.843 3.960 0.001 0.000 0.218 9 G HA3 -0.118 3.843 3.960 0.001 0.000 0.218 9 G C 0.784 175.575 174.900 -0.182 0.000 1.130 9 G CA 0.119 45.217 45.100 -0.003 0.000 0.784 9 G HN 0.405 nan 8.290 nan 0.000 0.543 10 S N 0.282 115.868 115.700 -0.190 0.000 2.488 10 S HA 0.257 4.728 4.470 0.001 0.000 0.278 10 S C 1.729 176.219 174.600 -0.183 0.000 1.259 10 S CA 0.423 58.468 58.200 -0.259 0.000 1.061 10 S CB 1.000 64.088 63.200 -0.187 0.000 0.910 10 S HN 0.193 nan 8.310 nan 0.000 0.491 11 S N 6.182 121.725 115.700 -0.263 0.000 2.353 11 S HA -0.029 4.442 4.470 0.001 0.000 0.222 11 S C -0.695 173.798 174.600 -0.177 0.000 1.035 11 S CA 1.598 59.671 58.200 -0.211 0.000 1.025 11 S CB -0.836 62.170 63.200 -0.323 0.000 0.902 11 S HN 0.818 nan 8.310 nan 0.000 0.440 12 P HA 0.008 nan 4.420 nan 0.000 0.218 12 P C 1.406 178.716 177.300 0.018 0.000 1.149 12 P CA 0.965 63.990 63.100 -0.124 0.000 0.817 12 P CB -0.445 31.174 31.700 -0.135 0.000 0.785 13 C N -0.032 119.296 119.300 0.046 0.000 2.429 13 C HA -0.031 4.429 4.460 0.001 0.000 0.277 13 C C 2.909 178.044 174.990 0.242 0.000 1.262 13 C CA 0.678 59.827 59.018 0.218 0.000 1.733 13 C CB -1.617 26.239 27.740 0.193 0.000 2.010 13 C HN 0.257 nan 8.230 nan 0.000 0.483 14 R N 1.498 122.070 120.500 0.120 0.000 2.120 14 R HA -0.129 4.212 4.340 0.001 0.000 0.234 14 R C 2.434 178.780 176.300 0.076 0.000 1.123 14 R CA 1.792 57.948 56.100 0.093 0.000 0.975 14 R CB -0.455 29.882 30.300 0.061 0.000 0.866 14 R HN 0.737 nan 8.270 nan 0.000 0.446 15 S N 0.314 116.055 115.700 0.068 0.000 2.368 15 S HA -0.110 4.361 4.470 0.001 0.000 0.225 15 S C 2.105 176.726 174.600 0.035 0.000 1.030 15 S CA 1.394 59.634 58.200 0.066 0.000 0.999 15 S CB -0.494 62.736 63.200 0.050 0.000 0.844 15 S HN 0.072 nan 8.310 nan 0.000 0.459 16 V N 2.011 121.946 119.914 0.035 0.000 2.358 16 V HA -0.062 4.058 4.120 0.001 0.000 0.246 16 V C 2.486 178.451 176.094 -0.214 0.000 1.047 16 V CA 1.658 63.922 62.300 -0.061 0.000 1.035 16 V CB -0.768 31.059 31.823 0.007 0.000 0.658 16 V HN 0.480 nan 8.190 nan 0.000 0.452 17 I N -0.555 119.904 120.570 -0.185 0.000 2.163 17 I HA -0.347 3.824 4.170 0.001 0.000 0.243 17 I C 2.544 178.582 176.117 -0.132 0.000 1.085 17 I CA 2.023 63.185 61.300 -0.230 0.000 1.347 17 I CB -0.290 37.655 38.000 -0.093 0.000 1.044 17 I HN 0.276 nan 8.210 nan 0.000 0.408 18 M N -0.396 119.180 119.600 -0.039 0.000 2.117 18 M HA -0.172 4.309 4.480 0.001 0.000 0.262 18 M C 2.333 178.627 176.300 -0.011 0.000 1.065 18 M CA 1.867 57.172 55.300 0.010 0.000 1.114 18 M CB -0.611 32.040 32.600 0.085 0.000 1.361 18 M HN 0.249 nan 8.290 nan 0.000 0.408 19 T N 0.813 115.351 114.554 -0.027 0.000 2.746 19 T HA -0.087 4.264 4.350 0.001 0.000 0.267 19 T C 1.910 176.568 174.700 -0.071 0.000 1.039 19 T CA 1.522 63.603 62.100 -0.031 0.000 1.142 19 T CB -0.349 68.503 68.868 -0.027 0.000 0.866 19 T HN 0.491 nan 8.240 nan 0.000 0.444 20 A N 1.522 124.259 122.820 -0.139 0.000 1.902 20 A HA -0.112 4.209 4.320 0.001 0.000 0.217 20 A C 2.210 179.709 177.584 -0.142 0.000 1.181 20 A CA 1.973 53.899 52.037 -0.185 0.000 0.623 20 A CB -0.499 18.317 19.000 -0.306 0.000 0.818 20 A HN 0.365 nan 8.150 nan 0.000 0.443 21 K N 0.098 120.430 120.400 -0.113 0.000 2.057 21 K HA 0.023 4.343 4.320 0.001 0.000 0.207 21 K C 1.985 178.560 176.600 -0.042 0.000 1.049 21 K CA 1.513 57.757 56.287 -0.072 0.000 0.931 21 K CB -0.511 31.962 32.500 -0.045 0.000 0.714 21 K HN 0.337 nan 8.250 nan 0.000 0.440 22 A N -0.193 122.611 122.820 -0.026 0.000 1.933 22 A HA -0.082 4.239 4.320 0.001 0.000 0.218 22 A C 2.129 179.705 177.584 -0.013 0.000 1.175 22 A CA 1.763 53.795 52.037 -0.008 0.000 0.628 22 A CB -0.437 18.568 19.000 0.008 0.000 0.814 22 A HN 0.131 nan 8.150 nan 0.000 0.444 23 V N -1.137 118.763 119.914 -0.024 0.000 3.052 23 V HA 0.247 4.368 4.120 0.001 0.000 0.254 23 V C 1.734 177.816 176.094 -0.021 0.000 1.100 23 V CA 0.905 63.199 62.300 -0.009 0.000 1.112 23 V CB -0.944 30.882 31.823 0.004 0.000 0.738 23 V HN 1.125 nan 8.190 nan 0.000 0.469 24 G N 0.802 109.570 108.800 -0.054 0.000 2.182 24 G HA2 -0.195 3.765 3.960 0.001 0.000 0.248 24 G HA3 -0.195 3.765 3.960 0.001 0.000 0.248 24 G C -0.006 174.829 174.900 -0.109 0.000 1.042 24 G CA 0.341 45.403 45.100 -0.064 0.000 0.775 24 G HN 0.608 nan 8.290 nan 0.000 0.501 25 V N 0.184 119.981 119.914 -0.194 0.000 2.394 25 V HA 0.617 4.738 4.120 0.001 0.000 0.282 25 V C 0.108 176.024 176.094 -0.298 0.000 1.031 25 V CA -1.021 61.066 62.300 -0.354 0.000 0.881 25 V CB 1.476 32.844 31.823 -0.758 0.000 0.982 25 V HN 0.290 nan 8.190 nan 0.000 0.451 26 E N 6.417 126.470 120.200 -0.246 0.000 2.290 26 E HA 0.343 4.694 4.350 0.001 0.000 0.277 26 E C -0.688 175.791 176.600 -0.202 0.000 1.035 26 E CA 0.044 56.334 56.400 -0.183 0.000 0.873 26 E CB 1.384 31.014 29.700 -0.118 0.000 1.029 26 E HN 0.601 nan 8.360 nan 0.000 0.419 27 L N 2.755 123.863 121.223 -0.192 0.000 2.325 27 L HA 0.291 4.632 4.340 0.001 0.000 0.278 27 L C 0.497 177.313 176.870 -0.091 0.000 1.023 27 L CA -1.012 53.728 54.840 -0.166 0.000 0.811 27 L CB 1.021 42.917 42.059 -0.271 0.000 1.249 27 L HN 0.303 nan 8.230 nan 0.000 0.431 28 N N 3.227 121.899 118.700 -0.046 0.000 2.439 28 N HA 0.055 4.796 4.740 0.001 0.000 0.243 28 N C -0.741 174.758 175.510 -0.019 0.000 1.088 28 N CA -0.102 52.929 53.050 -0.032 0.000 0.940 28 N CB 0.431 38.901 38.487 -0.028 0.000 1.180 28 N HN 0.373 nan 8.380 nan 0.000 0.505 29 K N 3.320 123.715 120.400 -0.008 0.000 2.316 29 K HA 0.138 4.459 4.320 0.001 0.000 0.289 29 K C -0.415 176.250 176.600 0.108 0.000 1.070 29 K CA -0.033 56.270 56.287 0.026 0.000 0.928 29 K CB 0.866 33.322 32.500 -0.074 0.000 1.039 29 K HN 0.448 nan 8.250 nan 0.000 0.480 30 K N 4.161 124.603 120.400 0.069 0.000 2.449 30 K HA 0.285 4.606 4.320 0.001 0.000 0.257 30 K C -0.170 176.438 176.600 0.013 0.000 0.989 30 K CA -0.493 55.765 56.287 -0.048 0.000 0.916 30 K CB 1.088 33.339 32.500 -0.415 0.000 1.136 30 K HN 0.321 nan 8.250 nan 0.000 0.439 31 L N 3.560 124.755 121.223 -0.048 0.000 2.499 31 L HA 0.087 4.427 4.340 0.001 0.000 0.273 31 L C -0.263 176.484 176.870 -0.206 0.000 1.195 31 L CA -0.234 54.423 54.840 -0.305 0.000 0.882 31 L CB 0.148 42.048 42.059 -0.265 0.000 1.133 31 L HN 0.379 nan 8.230 nan 0.000 0.483 32 L N 4.847 125.902 121.223 -0.281 0.000 2.345 32 L HA 0.347 4.688 4.340 0.001 0.000 0.274 32 L C -0.206 176.496 176.870 -0.279 0.000 0.999 32 L CA -0.174 54.516 54.840 -0.249 0.000 0.849 32 L CB 1.084 42.944 42.059 -0.330 0.000 1.220 32 L HN 0.438 nan 8.230 nan 0.000 0.422 33 N N 4.958 123.538 118.700 -0.199 0.000 2.448 33 N HA 0.131 4.872 4.740 0.001 0.000 0.250 33 N C 0.923 176.342 175.510 -0.151 0.000 1.136 33 N CA 0.083 53.032 53.050 -0.168 0.000 0.953 33 N CB 0.440 38.861 38.487 -0.111 0.000 1.251 33 N HN 0.749 nan 8.380 nan 0.000 0.502 34 L N 2.195 123.266 121.223 -0.253 0.000 2.083 34 L HA -0.183 4.158 4.340 0.001 0.000 0.209 34 L C 1.913 178.729 176.870 -0.089 0.000 1.083 34 L CA 1.111 55.745 54.840 -0.342 0.000 0.752 34 L CB -0.242 41.472 42.059 -0.575 0.000 0.899 34 L HN 0.565 nan 8.230 nan 0.000 0.433 35 Q N -0.111 119.638 119.800 -0.085 0.000 2.291 35 Q HA -0.107 4.233 4.340 0.001 0.000 0.205 35 Q C 2.061 178.046 176.000 -0.026 0.000 0.970 35 Q CA 1.264 57.045 55.803 -0.038 0.000 0.876 35 Q CB -0.084 28.641 28.738 -0.021 0.000 0.935 35 Q HN 0.547 nan 8.270 nan 0.000 0.455 36 A N -0.184 122.618 122.820 -0.030 0.000 2.275 36 A HA 0.349 4.670 4.320 0.001 0.000 0.212 36 A C 1.399 178.970 177.584 -0.022 0.000 1.201 36 A CA 0.565 52.584 52.037 -0.029 0.000 0.843 36 A CB -0.044 18.933 19.000 -0.039 0.000 0.873 36 A HN 0.387 nan 8.150 nan 0.000 0.492 37 G N -0.038 108.776 108.800 0.024 0.000 2.160 37 G HA2 -0.295 3.666 3.960 0.001 0.000 0.251 37 G HA3 -0.295 3.666 3.960 0.001 0.000 0.251 37 G C 0.503 175.375 174.900 -0.048 0.000 1.008 37 G CA 0.678 45.765 45.100 -0.023 0.000 0.724 37 G HN 0.614 nan 8.290 nan 0.000 0.514 38 E N -0.366 119.853 120.200 0.032 0.000 2.204 38 E HA -0.160 4.191 4.350 0.001 0.000 0.195 38 E C 2.111 178.664 176.600 -0.079 0.000 0.990 38 E CA 1.143 57.518 56.400 -0.041 0.000 0.821 38 E CB -0.202 29.452 29.700 -0.076 0.000 0.750 38 E HN 0.919 nan 8.360 nan 0.000 0.477 39 H N -0.007 118.893 119.070 -0.284 0.000 2.546 39 H HA 0.011 4.567 4.556 0.001 0.000 0.277 39 H C 1.615 176.927 175.328 -0.026 0.000 1.004 39 H CA 0.595 56.464 56.048 -0.298 0.000 1.231 39 H CB -0.248 29.327 29.762 -0.311 0.000 1.382 39 H HN 0.186 nan 8.280 nan 0.000 0.580 40 L N 0.064 120.979 121.223 -0.513 0.000 2.640 40 L HA 0.158 4.499 4.340 0.001 0.000 0.230 40 L C 0.332 177.064 176.870 -0.230 0.000 1.123 40 L CA -0.140 54.400 54.840 -0.500 0.000 0.900 40 L CB 0.148 41.813 42.059 -0.657 0.000 1.146 40 L HN -0.090 nan 8.230 nan 0.000 0.484 41 K N 0.556 120.881 120.400 -0.126 0.000 2.154 41 K HA 0.210 4.531 4.320 0.001 0.000 0.264 41 K C -1.562 175.016 176.600 -0.037 0.000 1.008 41 K CA -2.256 53.989 56.287 -0.071 0.000 0.937 41 K CB 0.387 32.862 32.500 -0.043 0.000 1.002 41 K HN -0.318 nan 8.250 nan 0.000 0.469 42 P HA -0.200 nan 4.420 nan 0.000 0.216 42 P C 1.111 178.389 177.300 -0.036 0.000 1.150 42 P CA 1.302 64.376 63.100 -0.043 0.000 0.843 42 P CB 0.308 31.985 31.700 -0.037 0.000 0.787 43 E N -1.770 118.425 120.200 -0.009 0.000 2.110 43 E HA -0.204 4.147 4.350 0.001 0.000 0.193 43 E C 1.673 178.270 176.600 -0.005 0.000 0.988 43 E CA 0.829 57.230 56.400 0.002 0.000 0.804 43 E CB -0.455 29.265 29.700 0.033 0.000 0.745 43 E HN 0.135 nan 8.360 nan 0.000 0.458 44 F N 0.602 120.470 119.950 -0.136 0.000 2.270 44 F HA 0.080 4.608 4.527 0.001 0.000 0.295 44 F C 1.750 177.426 175.800 -0.206 0.000 1.087 44 F CA 0.670 58.544 58.000 -0.210 0.000 1.365 44 F CB 0.034 38.906 39.000 -0.214 0.000 1.056 44 F HN -0.017 nan 8.300 nan 0.000 0.506 45 L N 0.201 121.317 121.223 -0.179 0.000 2.127 45 L HA -0.243 4.098 4.340 0.001 0.000 0.211 45 L C 2.415 179.112 176.870 -0.288 0.000 1.089 45 L CA 1.475 56.175 54.840 -0.233 0.000 0.757 45 L CB -0.677 41.318 42.059 -0.107 0.000 0.899 45 L HN 0.098 nan 8.230 nan 0.000 0.434 46 K N 0.601 120.861 120.400 -0.234 0.000 2.211 46 K HA -0.133 4.188 4.320 0.001 0.000 0.203 46 K C 1.936 178.387 176.600 -0.248 0.000 1.050 46 K CA 1.044 57.218 56.287 -0.187 0.000 0.945 46 K CB 0.085 32.516 32.500 -0.115 0.000 0.732 46 K HN 0.286 nan 8.250 nan 0.000 0.451 47 I N 0.029 120.340 120.570 -0.432 0.000 2.385 47 I HA -0.106 4.065 4.170 0.001 0.000 0.244 47 I C 0.659 176.427 176.117 -0.581 0.000 1.089 47 I CA 0.325 61.338 61.300 -0.479 0.000 1.410 47 I CB 0.075 37.678 38.000 -0.662 0.000 1.117 47 I HN 0.092 nan 8.210 nan 0.000 0.429 48 N N 1.057 119.175 118.700 -0.970 0.000 2.577 48 N HA 0.193 4.933 4.740 0.001 0.000 0.275 48 N C -2.160 172.826 175.510 -0.873 0.000 1.091 48 N CA -2.241 50.099 53.050 -1.184 0.000 0.843 48 N CB 1.532 39.234 38.487 -1.308 0.000 1.295 48 N HN -0.158 nan 8.380 nan 0.000 0.530 49 P HA -0.117 nan 4.420 nan 0.000 0.226 49 P C 0.779 177.876 177.300 -0.338 0.000 1.153 49 P CA 0.911 63.811 63.100 -0.335 0.000 0.777 49 P CB 0.559 32.154 31.700 -0.175 0.000 0.794 50 Q N 0.076 119.534 119.800 -0.569 0.000 2.451 50 Q HA -0.085 4.256 4.340 0.001 0.000 0.206 50 Q C -0.116 175.433 176.000 -0.751 0.000 0.947 50 Q CA 0.181 55.636 55.803 -0.580 0.000 0.937 50 Q CB -0.896 27.605 28.738 -0.394 0.000 1.025 50 Q HN 0.437 nan 8.270 nan 0.000 0.511 51 H N -2.067 116.853 119.070 -0.250 0.000 2.604 51 H HA -0.169 4.387 4.556 0.001 0.000 0.321 51 H C -1.201 174.188 175.328 0.101 0.000 1.132 51 H CA 0.930 57.006 56.048 0.047 0.000 1.129 51 H CB -2.719 27.068 29.762 0.040 0.000 1.526 51 H HN 0.183 nan 8.280 nan 0.000 0.415 52 T N -1.107 113.464 114.554 0.028 0.000 2.908 52 T HA 0.715 5.066 4.350 0.001 0.000 0.290 52 T C 0.579 175.304 174.700 0.041 0.000 1.034 52 T CA -0.696 61.410 62.100 0.011 0.000 1.010 52 T CB 2.530 71.384 68.868 -0.022 0.000 1.068 52 T HN 0.805 nan 8.240 nan 0.000 0.481 53 I N -0.712 119.840 120.570 -0.031 0.000 2.562 53 I HA 0.712 4.883 4.170 0.001 0.000 0.301 53 I C -2.725 173.394 176.117 0.002 0.000 1.003 53 I CA -3.045 58.235 61.300 -0.033 0.000 1.127 53 I CB 2.087 39.993 38.000 -0.157 0.000 1.304 53 I HN 0.390 nan 8.210 nan 0.000 0.446 54 P HA 0.274 nan 4.420 nan 0.000 0.277 54 P C -0.751 176.668 177.300 0.199 0.000 1.240 54 P CA -0.072 63.076 63.100 0.080 0.000 0.798 54 P CB 1.306 33.151 31.700 0.241 0.000 0.979 55 T N 2.274 116.970 114.554 0.236 0.000 2.848 55 T HA 0.443 4.794 4.350 0.001 0.000 0.285 55 T C -0.517 174.425 174.700 0.404 0.000 0.995 55 T CA -0.357 61.948 62.100 0.342 0.000 0.970 55 T CB 1.040 70.121 68.868 0.354 0.000 0.976 55 T HN 0.215 nan 8.240 nan 0.000 0.441 56 L N 3.934 125.349 121.223 0.319 0.000 2.325 56 L HA 0.775 5.115 4.340 0.001 0.000 0.278 56 L C -1.105 175.882 176.870 0.196 0.000 1.023 56 L CA -0.478 54.535 54.840 0.289 0.000 0.811 56 L CB 1.511 43.689 42.059 0.198 0.000 1.249 56 L HN 0.451 nan 8.230 nan 0.000 0.431 57 V N 3.896 123.952 119.914 0.238 0.000 2.380 57 V HA 0.401 4.521 4.120 0.001 0.000 0.286 57 V C -1.081 175.126 176.094 0.188 0.000 1.015 57 V CA -0.618 61.792 62.300 0.182 0.000 0.834 57 V CB 1.368 33.338 31.823 0.245 0.000 1.009 57 V HN 0.673 nan 8.190 nan 0.000 0.428 58 D N 5.016 125.539 120.400 0.204 0.000 2.454 58 D HA 0.256 4.897 4.640 0.001 0.000 0.247 58 D C 0.421 176.889 176.300 0.280 0.000 1.129 58 D CA -0.243 53.928 54.000 0.284 0.000 0.877 58 D CB 0.574 41.639 40.800 0.441 0.000 1.082 58 D HN 0.571 nan 8.370 nan 0.000 0.537 59 N N 3.161 121.988 118.700 0.211 0.000 2.714 59 N HA -0.230 4.511 4.740 0.001 0.000 0.252 59 N C 0.935 176.547 175.510 0.169 0.000 1.014 59 N CA 1.231 54.384 53.050 0.172 0.000 0.735 59 N CB -0.901 37.685 38.487 0.166 0.000 0.924 59 N HN 0.855 nan 8.380 nan 0.000 0.540 60 G N -0.812 108.088 108.800 0.168 0.000 2.213 60 G HA2 -0.328 3.633 3.960 0.001 0.000 0.236 60 G HA3 -0.328 3.633 3.960 0.001 0.000 0.236 60 G C -0.204 174.825 174.900 0.215 0.000 0.991 60 G CA 0.246 45.440 45.100 0.155 0.000 0.629 60 G HN 0.459 nan 8.290 nan 0.000 0.517 61 F N 2.949 122.928 119.950 0.048 0.000 2.371 61 F HA 0.757 5.284 4.527 0.001 0.000 0.363 61 F C 0.347 176.164 175.800 0.027 0.000 1.122 61 F CA -1.526 56.474 58.000 0.000 0.000 1.129 61 F CB 0.637 39.598 39.000 -0.065 0.000 1.173 61 F HN 0.484 nan 8.300 nan 0.000 0.489 62 A N 7.087 129.830 122.820 -0.129 0.000 2.289 62 A HA 0.638 4.958 4.320 0.001 0.000 0.298 62 A C -1.559 175.757 177.584 -0.446 0.000 1.208 62 A CA -0.498 51.440 52.037 -0.164 0.000 0.845 62 A CB 0.513 19.540 19.000 0.046 0.000 1.125 62 A HN 0.806 nan 8.150 nan 0.000 0.517 63 L N 3.406 124.398 121.223 -0.385 0.000 2.436 63 L HA 0.878 5.219 4.340 0.001 0.000 0.268 63 L C -0.949 175.932 176.870 0.017 0.000 0.974 63 L CA -0.318 54.223 54.840 -0.498 0.000 0.826 63 L CB 1.426 42.975 42.059 -0.849 0.000 1.291 63 L HN 0.911 nan 8.230 nan 0.000 0.406 64 W N 2.835 124.047 121.300 -0.146 0.000 3.205 64 W HA 0.849 5.509 4.660 0.001 0.000 0.336 64 W C -1.037 175.461 176.519 -0.035 0.000 1.171 64 W CA -0.782 56.531 57.345 -0.053 0.000 1.035 64 W CB 0.685 30.124 29.460 -0.035 0.000 1.500 64 W HN 0.617 nan 8.180 nan 0.000 0.602 65 E N 0.461 120.773 120.200 0.188 0.000 7.393 65 E HA -0.198 4.153 4.350 0.001 0.000 0.240 65 E C 1.166 177.795 176.600 0.048 0.000 0.908 65 E CA 0.875 57.318 56.400 0.072 0.000 1.573 65 E CB -1.113 28.571 29.700 -0.028 0.000 0.911 65 E HN 0.770 nan 8.360 nan 0.000 0.268 66 S N 3.119 118.857 115.700 0.063 0.000 2.372 66 S HA -0.280 4.190 4.470 0.001 0.000 0.227 66 S C 1.558 176.167 174.600 0.016 0.000 1.044 66 S CA 1.663 59.897 58.200 0.057 0.000 1.050 66 S CB -0.095 63.124 63.200 0.031 0.000 0.901 66 S HN 0.565 nan 8.310 nan 0.000 0.447 67 R N 1.451 121.938 120.500 -0.021 0.000 2.148 67 R HA 0.259 4.600 4.340 0.001 0.000 0.223 67 R C 2.744 178.994 176.300 -0.084 0.000 1.088 67 R CA 0.932 56.995 56.100 -0.062 0.000 0.985 67 R CB -0.637 29.605 30.300 -0.098 0.000 0.880 67 R HN 0.576 nan 8.270 nan 0.000 0.451 68 A N 1.379 124.160 122.820 -0.065 0.000 1.898 68 A HA -0.115 4.206 4.320 0.001 0.000 0.216 68 A C 2.118 179.702 177.584 -0.001 0.000 1.181 68 A CA 1.099 53.102 52.037 -0.058 0.000 0.620 68 A CB -0.407 18.542 19.000 -0.084 0.000 0.819 68 A HN 0.151 nan 8.150 nan 0.000 0.442 69 I N -0.423 120.160 120.570 0.022 0.000 2.179 69 I HA -0.341 3.830 4.170 0.001 0.000 0.242 69 I C 2.814 178.982 176.117 0.083 0.000 1.088 69 I CA 1.596 62.951 61.300 0.092 0.000 1.357 69 I CB -0.518 37.549 38.000 0.112 0.000 1.051 69 I HN 0.442 nan 8.210 nan 0.000 0.409 70 Q N 0.143 119.952 119.800 0.014 0.000 2.045 70 Q HA -0.212 4.128 4.340 0.001 0.000 0.206 70 Q C 2.450 178.408 176.000 -0.069 0.000 0.991 70 Q CA 1.889 57.678 55.803 -0.025 0.000 0.851 70 Q CB -0.318 28.393 28.738 -0.045 0.000 0.911 70 Q HN 0.381 nan 8.270 nan 0.000 0.418 71 V N 0.008 119.831 119.914 -0.152 0.000 2.343 71 V HA -0.266 3.854 4.120 0.001 0.000 0.247 71 V C 1.938 177.971 176.094 -0.101 0.000 1.051 71 V CA 1.851 63.958 62.300 -0.322 0.000 1.036 71 V CB -0.657 30.833 31.823 -0.554 0.000 0.654 71 V HN 0.388 nan 8.190 nan 0.000 0.451 72 Y N 0.504 120.760 120.300 -0.072 0.000 2.181 72 Y HA -0.212 4.339 4.550 0.001 0.000 0.288 72 Y C 2.193 178.132 175.900 0.064 0.000 1.146 72 Y CA 1.563 59.677 58.100 0.024 0.000 1.164 72 Y CB -0.307 38.217 38.460 0.108 0.000 0.982 72 Y HN 0.145 nan 8.280 nan 0.000 0.515 73 L N -1.321 119.921 121.223 0.031 0.000 2.046 73 L HA -0.230 4.111 4.340 0.001 0.000 0.208 73 L C 2.333 179.214 176.870 0.018 0.000 1.077 73 L CA 1.194 56.071 54.840 0.062 0.000 0.747 73 L CB -0.789 41.314 42.059 0.074 0.000 0.896 73 L HN 0.118 nan 8.230 nan 0.000 0.432 74 V N -0.247 119.652 119.914 -0.026 0.000 2.307 74 V HA -0.246 3.874 4.120 0.001 0.000 0.245 74 V C 2.385 178.455 176.094 -0.040 0.000 1.045 74 V CA 1.716 64.011 62.300 -0.008 0.000 1.024 74 V CB -0.475 31.356 31.823 0.015 0.000 0.651 74 V HN 0.452 nan 8.190 nan 0.000 0.449 75 E N 0.054 120.203 120.200 -0.084 0.000 2.077 75 E HA -0.280 4.071 4.350 0.001 0.000 0.193 75 E C 2.245 178.711 176.600 -0.223 0.000 0.989 75 E CA 1.511 57.853 56.400 -0.095 0.000 0.800 75 E CB -0.104 29.567 29.700 -0.049 0.000 0.746 75 E HN 0.550 nan 8.360 nan 0.000 0.452 76 K N -0.084 120.052 120.400 -0.440 0.000 2.044 76 K HA -0.092 4.228 4.320 0.001 0.000 0.204 76 K C 1.414 177.653 176.600 -0.602 0.000 1.049 76 K CA 1.032 56.927 56.287 -0.653 0.000 0.945 76 K CB 0.112 31.933 32.500 -1.132 0.000 0.724 76 K HN 0.066 nan 8.250 nan 0.000 0.440 77 Y N -0.009 120.192 120.300 -0.165 0.000 2.481 77 Y HA 0.296 4.846 4.550 0.001 0.000 0.258 77 Y C 0.988 176.845 175.900 -0.072 0.000 1.103 77 Y CA -0.141 57.897 58.100 -0.103 0.000 1.287 77 Y CB 0.314 38.715 38.460 -0.099 0.000 1.108 77 Y HN 0.025 nan 8.280 nan 0.000 0.529 78 G N 1.113 109.940 108.800 0.044 0.000 2.299 78 G HA2 -0.002 3.959 3.960 0.001 0.000 0.256 78 G HA3 -0.002 3.959 3.960 0.001 0.000 0.256 78 G C 0.727 175.633 174.900 0.011 0.000 1.259 78 G CA -0.266 44.851 45.100 0.028 0.000 0.943 78 G HN 0.320 nan 8.290 nan 0.000 0.479 79 K N 0.446 120.856 120.400 0.015 0.000 2.217 79 K HA -0.018 4.303 4.320 0.001 0.000 0.202 79 K C 1.629 178.228 176.600 -0.001 0.000 1.051 79 K CA 1.367 57.658 56.287 0.005 0.000 0.952 79 K CB 0.067 32.571 32.500 0.008 0.000 0.736 79 K HN 0.688 nan 8.250 nan 0.000 0.453 80 T N -1.490 113.064 114.554 0.001 0.000 2.907 80 T HA 0.148 4.498 4.350 0.001 0.000 0.290 80 T C -0.078 174.625 174.700 0.005 0.000 1.066 80 T CA -0.889 61.210 62.100 -0.002 0.000 1.012 80 T CB 1.778 70.644 68.868 -0.005 0.000 1.184 80 T HN 0.010 nan 8.240 nan 0.000 0.522 81 D N -0.320 120.082 120.400 0.004 0.000 2.358 81 D HA 0.144 4.785 4.640 0.001 0.000 0.224 81 D C 1.577 177.888 176.300 0.018 0.000 1.123 81 D CA -0.097 53.914 54.000 0.019 0.000 0.833 81 D CB -0.020 40.786 40.800 0.009 0.000 0.946 81 D HN 0.379 nan 8.370 nan 0.000 0.505 82 S N 0.179 115.882 115.700 0.005 0.000 2.374 82 S HA -0.131 4.340 4.470 0.001 0.000 0.227 82 S C 1.745 176.350 174.600 0.008 0.000 1.037 82 S CA 0.862 59.057 58.200 -0.008 0.000 1.024 82 S CB -0.288 62.899 63.200 -0.021 0.000 0.861 82 S HN 0.422 nan 8.310 nan 0.000 0.456 83 L N -1.075 120.172 121.223 0.039 0.000 2.376 83 L HA 0.112 4.453 4.340 0.001 0.000 0.219 83 L C 0.276 177.254 176.870 0.180 0.000 1.133 83 L CA 0.649 55.533 54.840 0.074 0.000 0.816 83 L CB -0.017 42.080 42.059 0.063 0.000 0.933 83 L HN 0.413 nan 8.230 nan 0.000 0.449 84 Y N -0.269 120.023 120.300 -0.013 0.000 2.532 84 Y HA 0.321 4.871 4.550 0.001 0.000 0.318 84 Y C -2.672 173.220 175.900 -0.013 0.000 1.138 84 Y CA -2.736 55.359 58.100 -0.009 0.000 1.306 84 Y CB 0.584 39.042 38.460 -0.004 0.000 1.106 84 Y HN -0.141 nan 8.280 nan 0.000 0.588 85 P HA 0.080 nan 4.420 nan 0.000 0.270 85 P C 0.719 177.902 177.300 -0.195 0.000 1.223 85 P CA 0.059 63.076 63.100 -0.138 0.000 0.785 85 P CB 1.053 32.683 31.700 -0.117 0.000 0.923 86 K N 1.502 121.835 120.400 -0.111 0.000 2.097 86 K HA -0.126 4.194 4.320 0.001 0.000 0.206 86 K C 0.422 176.955 176.600 -0.112 0.000 1.049 86 K CA 0.792 57.022 56.287 -0.095 0.000 0.933 86 K CB -0.316 32.151 32.500 -0.054 0.000 0.717 86 K HN 0.480 nan 8.250 nan 0.000 0.442 87 C N 2.369 121.605 119.300 -0.107 0.000 2.638 87 C HA 0.103 4.564 4.460 0.001 0.000 0.410 87 C C -1.380 173.543 174.990 -0.113 0.000 1.404 87 C CA -1.837 57.126 59.018 -0.091 0.000 1.651 87 C CB 0.507 28.202 27.740 -0.075 0.000 2.495 87 C HN 0.395 nan 8.230 nan 0.000 0.606 88 P HA -0.139 nan 4.420 nan 0.000 0.218 88 P C 1.479 178.734 177.300 -0.074 0.000 1.148 88 P CA 1.423 64.477 63.100 -0.078 0.000 0.822 88 P CB -0.012 31.661 31.700 -0.046 0.000 0.784 89 K N 0.475 120.836 120.400 -0.065 0.000 2.025 89 K HA -0.127 4.194 4.320 0.001 0.000 0.207 89 K C 1.894 178.451 176.600 -0.073 0.000 1.049 89 K CA 1.375 57.628 56.287 -0.058 0.000 0.933 89 K CB -0.152 32.320 32.500 -0.047 0.000 0.714 89 K HN -0.051 nan 8.250 nan 0.000 0.438 90 K N 0.334 120.681 120.400 -0.090 0.000 2.063 90 K HA -0.143 4.177 4.320 0.001 0.000 0.208 90 K C 2.293 178.806 176.600 -0.146 0.000 1.048 90 K CA 1.563 57.788 56.287 -0.104 0.000 0.928 90 K CB -0.109 32.325 32.500 -0.110 0.000 0.713 90 K HN 0.144 nan 8.250 nan 0.000 0.442 91 R N 0.420 120.788 120.500 -0.219 0.000 2.091 91 R HA -0.117 4.224 4.340 0.001 0.000 0.238 91 R C 2.399 178.640 176.300 -0.098 0.000 1.136 91 R CA 1.327 57.239 56.100 -0.313 0.000 0.959 91 R CB -0.369 29.706 30.300 -0.375 0.000 0.856 91 R HN 0.207 nan 8.270 nan 0.000 0.437 92 A N 0.581 123.366 122.820 -0.059 0.000 1.898 92 A HA -0.103 4.217 4.320 0.001 0.000 0.216 92 A C 2.340 179.921 177.584 -0.004 0.000 1.181 92 A CA 1.331 53.365 52.037 -0.005 0.000 0.620 92 A CB -0.455 18.536 19.000 -0.015 0.000 0.819 92 A HN 0.116 nan 8.150 nan 0.000 0.442 93 V N 0.257 120.148 119.914 -0.039 0.000 2.343 93 V HA -0.274 3.847 4.120 0.001 0.000 0.247 93 V C 2.414 178.487 176.094 -0.033 0.000 1.051 93 V CA 2.033 64.297 62.300 -0.060 0.000 1.036 93 V CB -0.755 31.023 31.823 -0.075 0.000 0.654 93 V HN 0.570 nan 8.190 nan 0.000 0.451 94 I N 0.533 121.104 120.570 0.002 0.000 2.163 94 I HA -0.236 3.934 4.170 0.001 0.000 0.243 94 I C 2.416 178.580 176.117 0.079 0.000 1.085 94 I CA 1.540 62.879 61.300 0.064 0.000 1.347 94 I CB -0.556 37.530 38.000 0.143 0.000 1.044 94 I HN 0.346 nan 8.210 nan 0.000 0.408 95 N N 0.491 119.252 118.700 0.101 0.000 2.120 95 N HA -0.234 4.507 4.740 0.001 0.000 0.188 95 N C 1.817 177.386 175.510 0.100 0.000 1.024 95 N CA 1.086 54.180 53.050 0.072 0.000 0.852 95 N CB -0.496 38.091 38.487 0.167 0.000 1.003 95 N HN 0.424 nan 8.380 nan 0.000 0.424 96 Q N 1.079 120.959 119.800 0.134 0.000 2.096 96 Q HA -0.113 4.228 4.340 0.001 0.000 0.204 96 Q C 1.636 177.705 176.000 0.115 0.000 0.982 96 Q CA 1.392 57.287 55.803 0.152 0.000 0.850 96 Q CB 0.008 28.746 28.738 0.001 0.000 0.901 96 Q HN 0.090 nan 8.270 nan 0.000 0.422 97 R N 0.188 120.700 120.500 0.019 0.000 2.115 97 R HA 0.020 4.360 4.340 0.001 0.000 0.230 97 R C 2.377 178.764 176.300 0.145 0.000 1.111 97 R CA 0.839 56.970 56.100 0.052 0.000 0.976 97 R CB -0.477 29.811 30.300 -0.022 0.000 0.870 97 R HN 0.305 nan 8.270 nan 0.000 0.445 98 L N -1.228 120.017 121.223 0.036 0.000 2.046 98 L HA -0.189 4.152 4.340 0.001 0.000 0.208 98 L C 1.782 178.615 176.870 -0.061 0.000 1.077 98 L CA 1.287 56.094 54.840 -0.055 0.000 0.747 98 L CB -0.452 41.486 42.059 -0.200 0.000 0.896 98 L HN 0.193 nan 8.230 nan 0.000 0.432 99 Y N -1.237 119.127 120.300 0.107 0.000 2.242 99 Y HA -0.264 4.286 4.550 0.001 0.000 0.291 99 Y C 2.344 178.318 175.900 0.122 0.000 1.137 99 Y CA 1.267 59.422 58.100 0.092 0.000 1.181 99 Y CB -0.730 37.772 38.460 0.070 0.000 0.989 99 Y HN 0.060 nan 8.280 nan 0.000 0.527 100 F N 1.219 121.270 119.950 0.168 0.000 2.095 100 F HA -0.249 4.279 4.527 0.001 0.000 0.298 100 F C 2.189 178.062 175.800 0.121 0.000 1.104 100 F CA 2.081 60.163 58.000 0.137 0.000 1.232 100 F CB -0.555 38.537 39.000 0.154 0.000 0.987 100 F HN 0.104 nan 8.300 nan 0.000 0.475 101 D N -0.093 120.415 120.400 0.180 0.000 2.104 101 D HA -0.288 4.353 4.640 0.001 0.000 0.194 101 D C 2.355 178.681 176.300 0.043 0.000 0.994 101 D CA 2.065 56.114 54.000 0.081 0.000 0.830 101 D CB -0.259 40.631 40.800 0.149 0.000 0.959 101 D HN 0.441 nan 8.370 nan 0.000 0.452 102 M N -0.928 118.712 119.600 0.068 0.000 2.098 102 M HA 0.040 4.521 4.480 0.001 0.000 0.262 102 M C 2.005 178.354 176.300 0.082 0.000 1.072 102 M CA 2.057 57.413 55.300 0.093 0.000 1.133 102 M CB -0.071 32.587 32.600 0.097 0.000 1.344 102 M HN 0.141 nan 8.290 nan 0.000 0.414 103 G N -1.877 106.956 108.800 0.056 0.000 2.683 103 G HA2 0.009 3.969 3.960 0.001 0.000 0.213 103 G HA3 0.009 3.969 3.960 0.001 0.000 0.213 103 G C 1.059 175.933 174.900 -0.043 0.000 1.142 103 G CA 0.872 45.995 45.100 0.038 0.000 0.793 103 G HN 0.450 nan 8.290 nan 0.000 0.534 104 T N 0.077 114.514 114.554 -0.194 0.000 3.238 104 T HA 0.135 4.486 4.350 0.001 0.000 0.242 104 T C 1.931 176.420 174.700 -0.351 0.000 0.980 104 T CA 0.227 62.137 62.100 -0.316 0.000 1.235 104 T CB -0.186 68.360 68.868 -0.537 0.000 1.069 104 T HN 0.041 nan 8.240 nan 0.000 0.407 105 L N 0.284 121.178 121.223 -0.549 0.000 2.022 105 L HA 0.223 4.563 4.340 0.001 0.000 0.204 105 L C 2.184 179.095 176.870 0.069 0.000 1.076 105 L CA 1.686 56.342 54.840 -0.306 0.000 0.749 105 L CB -0.740 41.097 42.059 -0.370 0.000 0.903 105 L HN 0.282 nan 8.230 nan 0.000 0.439 106 Y N -0.256 120.053 120.300 0.015 0.000 2.293 106 Y HA -0.269 4.282 4.550 0.002 0.000 0.291 106 Y C 2.714 178.655 175.900 0.068 0.000 1.137 106 Y CA 1.868 60.014 58.100 0.077 0.000 1.202 106 Y CB -0.083 38.383 38.460 0.009 0.000 0.990 106 Y HN 0.396 nan 8.280 nan 0.000 0.537 107 Q N 0.306 120.152 119.800 0.076 0.000 2.135 107 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 107 Q C 2.462 178.435 176.000 -0.045 0.000 0.981 107 Q CA 2.297 58.110 55.803 0.017 0.000 0.856 107 Q CB -0.540 28.214 28.738 0.027 0.000 0.902 107 Q HN 0.543 nan 8.270 nan 0.000 0.425 108 S N -1.070 114.621 115.700 -0.015 0.000 2.383 108 S HA -0.150 4.321 4.470 0.001 0.000 0.227 108 S C 1.883 176.492 174.600 0.016 0.000 1.026 108 S CA 0.862 59.063 58.200 0.002 0.000 0.981 108 S CB -0.824 62.374 63.200 -0.003 0.000 0.818 108 S HN 0.479 nan 8.310 nan 0.000 0.472 109 F N 2.936 122.799 119.950 -0.145 0.000 2.046 109 F HA -0.025 4.503 4.527 0.002 0.000 0.297 109 F C 2.652 178.212 175.800 -0.401 0.000 1.123 109 F CA 1.462 59.227 58.000 -0.391 0.000 1.199 109 F CB -0.908 37.414 39.000 -1.130 0.000 0.972 109 F HN 0.303 nan 8.300 nan 0.000 0.474 110 A N 0.396 122.936 122.820 -0.467 0.000 1.883 110 A HA -0.238 4.083 4.320 0.001 0.000 0.217 110 A C 1.966 179.330 177.584 -0.367 0.000 1.186 110 A CA 2.028 53.568 52.037 -0.830 0.000 0.624 110 A CB -1.008 17.594 19.000 -0.663 0.000 0.822 110 A HN 0.533 nan 8.150 nan 0.000 0.444 111 N N -1.910 116.689 118.700 -0.169 0.000 2.309 111 N HA -0.121 4.620 4.740 0.001 0.000 0.182 111 N C 1.428 176.923 175.510 -0.024 0.000 1.018 111 N CA 1.542 54.565 53.050 -0.045 0.000 0.876 111 N CB -0.443 38.039 38.487 -0.008 0.000 0.972 111 N HN 0.705 nan 8.380 nan 0.000 0.434 112 Y N -0.408 119.736 120.300 -0.261 0.000 2.301 112 Y HA 0.019 4.570 4.550 0.001 0.000 0.295 112 Y C 1.459 177.124 175.900 -0.392 0.000 1.126 112 Y CA 1.063 58.955 58.100 -0.347 0.000 1.154 112 Y CB -0.284 37.868 38.460 -0.514 0.000 1.075 112 Y HN -0.077 nan 8.280 nan 0.000 0.534 113 Y N -2.034 118.075 120.300 -0.319 0.000 2.347 113 Y HA -0.088 4.463 4.550 0.001 0.000 0.294 113 Y C 2.072 177.879 175.900 -0.156 0.000 1.117 113 Y CA 0.823 58.719 58.100 -0.340 0.000 1.184 113 Y CB -0.818 37.340 38.460 -0.504 0.000 1.047 113 Y HN 0.063 nan 8.280 nan 0.000 0.546 114 Y N -0.004 120.239 120.300 -0.094 0.000 2.181 114 Y HA -0.101 4.449 4.550 0.001 0.000 0.288 114 Y C -0.517 175.347 175.900 -0.060 0.000 1.146 114 Y CA 0.196 58.244 58.100 -0.086 0.000 1.164 114 Y CB -2.270 36.331 38.460 0.235 0.000 0.982 114 Y HN 0.142 nan 8.280 nan 0.000 0.515 115 P HA -0.148 nan 4.420 nan 0.000 0.218 115 P C 1.380 178.669 177.300 -0.018 0.000 1.149 115 P CA 1.852 64.986 63.100 0.058 0.000 0.817 115 P CB -0.068 31.642 31.700 0.017 0.000 0.785 116 Q N -0.536 119.206 119.800 -0.097 0.000 2.016 116 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 116 Q C 2.145 178.071 176.000 -0.124 0.000 0.978 116 Q CA 1.910 57.648 55.803 -0.109 0.000 0.833 116 Q CB -0.819 27.838 28.738 -0.134 0.000 0.895 116 Q HN 0.235 nan 8.270 nan 0.000 0.427 117 V N -2.611 117.140 119.914 -0.273 0.000 2.788 117 V HA -0.060 4.060 4.120 0.001 0.000 0.251 117 V C 1.549 177.502 176.094 -0.235 0.000 1.068 117 V CA 1.192 63.244 62.300 -0.413 0.000 1.090 117 V CB -0.453 30.849 31.823 -0.868 0.000 0.710 117 V HN 0.113 nan 8.190 nan 0.000 0.467 118 F N 1.203 121.130 119.950 -0.037 0.000 2.505 118 F HA 0.633 5.161 4.527 0.001 0.000 0.289 118 F C 2.318 178.113 175.800 -0.008 0.000 1.101 118 F CA 0.240 58.217 58.000 -0.039 0.000 1.446 118 F CB -0.506 38.433 39.000 -0.101 0.000 1.123 118 F HN 0.268 nan 8.300 nan 0.000 0.564 119 A N -0.798 122.114 122.820 0.152 0.000 2.431 119 A HA 0.275 4.596 4.320 0.001 0.000 0.239 119 A C 0.827 178.440 177.584 0.049 0.000 1.230 119 A CA -0.080 52.013 52.037 0.093 0.000 0.928 119 A CB -0.043 19.009 19.000 0.086 0.000 1.006 119 A HN 0.049 nan 8.150 nan 0.000 0.520 120 K N -1.223 119.194 120.400 0.028 0.000 3.129 120 K HA -0.191 4.129 4.320 0.001 0.000 0.273 120 K C 0.259 176.859 176.600 -0.002 0.000 1.123 120 K CA 0.914 57.205 56.287 0.007 0.000 0.800 120 K CB -3.001 29.508 32.500 0.015 0.000 1.238 120 K HN 1.003 nan 8.250 nan 0.000 0.492 121 A N 1.552 124.367 122.820 -0.008 0.000 2.322 121 A HA 0.553 4.874 4.320 0.001 0.000 0.269 121 A C -1.621 175.941 177.584 -0.038 0.000 1.094 121 A CA -1.026 51.002 52.037 -0.015 0.000 0.807 121 A CB 0.193 19.187 19.000 -0.010 0.000 1.047 121 A HN 0.049 nan 8.150 nan 0.000 0.487 122 P HA 0.286 nan 4.420 nan 0.000 0.272 122 P C -0.105 177.152 177.300 -0.073 0.000 1.223 122 P CA 0.050 63.126 63.100 -0.040 0.000 0.784 122 P CB 0.565 32.254 31.700 -0.019 0.000 0.923 123 A N 1.794 124.555 122.820 -0.099 0.000 2.498 123 A HA 0.076 4.397 4.320 0.001 0.000 0.239 123 A C 0.388 177.961 177.584 -0.019 0.000 1.068 123 A CA 0.152 52.091 52.037 -0.164 0.000 0.766 123 A CB -0.446 18.476 19.000 -0.131 0.000 1.003 123 A HN 0.549 nan 8.150 nan 0.000 0.497 124 D N 3.028 123.453 120.400 0.042 0.000 2.412 124 D HA 0.322 4.963 4.640 0.001 0.000 0.224 124 D C -1.595 174.860 176.300 0.258 0.000 1.093 124 D CA -2.049 52.028 54.000 0.128 0.000 0.850 124 D CB 1.280 42.138 40.800 0.097 0.000 1.046 124 D HN 0.197 nan 8.370 nan 0.000 0.507 125 P HA -0.088 nan 4.420 nan 0.000 0.223 125 P C 0.906 178.301 177.300 0.158 0.000 1.151 125 P CA 0.607 63.806 63.100 0.166 0.000 0.787 125 P CB 0.733 32.481 31.700 0.081 0.000 0.788 126 E N 0.241 120.512 120.200 0.118 0.000 2.107 126 E HA -0.048 4.302 4.350 0.001 0.000 0.191 126 E C 2.161 178.807 176.600 0.076 0.000 0.982 126 E CA 1.133 57.583 56.400 0.084 0.000 0.809 126 E CB -0.746 28.991 29.700 0.061 0.000 0.756 126 E HN 0.183 nan 8.360 nan 0.000 0.459 127 A N 0.663 123.553 122.820 0.117 0.000 1.972 127 A HA -0.169 4.151 4.320 0.001 0.000 0.219 127 A C 2.029 179.604 177.584 -0.014 0.000 1.169 127 A CA 0.975 53.072 52.037 0.100 0.000 0.635 127 A CB -0.757 18.358 19.000 0.193 0.000 0.810 127 A HN 0.260 nan 8.150 nan 0.000 0.446 128 F N 0.869 120.684 119.950 -0.225 0.000 2.171 128 F HA -0.144 4.384 4.527 0.001 0.000 0.300 128 F C 2.066 177.709 175.800 -0.261 0.000 1.090 128 F CA 1.987 59.641 58.000 -0.575 0.000 1.293 128 F CB -0.120 38.530 39.000 -0.583 0.000 1.013 128 F HN 0.145 nan 8.300 nan 0.000 0.486 129 K N -0.145 120.196 120.400 -0.097 0.000 2.209 129 K HA -0.153 4.168 4.320 0.001 0.000 0.204 129 K C 1.980 178.469 176.600 -0.184 0.000 1.048 129 K CA 0.991 57.207 56.287 -0.119 0.000 0.940 129 K CB -0.106 32.389 32.500 -0.008 0.000 0.729 129 K HN 0.153 nan 8.250 nan 0.000 0.451 130 K N 0.888 121.189 120.400 -0.164 0.000 2.148 130 K HA -0.058 4.263 4.320 0.001 0.000 0.204 130 K C 2.037 178.511 176.600 -0.210 0.000 1.050 130 K CA 1.009 57.215 56.287 -0.136 0.000 0.942 130 K CB -0.170 32.286 32.500 -0.074 0.000 0.724 130 K HN 0.209 nan 8.250 nan 0.000 0.446 131 I N 1.248 121.605 120.570 -0.355 0.000 2.179 131 I HA -0.269 3.901 4.170 0.001 0.000 0.242 131 I C 2.177 178.047 176.117 -0.411 0.000 1.088 131 I CA 1.336 62.377 61.300 -0.432 0.000 1.357 131 I CB -0.266 37.303 38.000 -0.718 0.000 1.051 131 I HN 0.210 nan 8.210 nan 0.000 0.409 132 E N 0.991 120.925 120.200 -0.443 0.000 2.085 132 E HA -0.249 4.102 4.350 0.001 0.000 0.194 132 E C 2.342 178.828 176.600 -0.189 0.000 0.994 132 E CA 1.396 57.680 56.400 -0.194 0.000 0.801 132 E CB -0.253 29.379 29.700 -0.113 0.000 0.743 132 E HN 0.536 nan 8.360 nan 0.000 0.453 133 A N 1.499 124.177 122.820 -0.237 0.000 1.902 133 A HA -0.128 4.193 4.320 0.001 0.000 0.217 133 A C 2.394 179.716 177.584 -0.437 0.000 1.181 133 A CA 1.743 53.561 52.037 -0.365 0.000 0.623 133 A CB -0.618 18.228 19.000 -0.256 0.000 0.818 133 A HN 0.299 nan 8.150 nan 0.000 0.443 134 A N -1.322 121.374 122.820 -0.206 0.000 1.898 134 A HA 0.022 4.342 4.320 0.001 0.000 0.216 134 A C 1.977 179.438 177.584 -0.205 0.000 1.181 134 A CA 1.398 53.387 52.037 -0.079 0.000 0.620 134 A CB -0.730 18.149 19.000 -0.201 0.000 0.819 134 A HN 0.463 nan 8.150 nan 0.000 0.442 135 F N 0.291 119.935 119.950 -0.511 0.000 2.171 135 F HA -0.133 4.395 4.527 0.001 0.000 0.300 135 F C 2.425 177.844 175.800 -0.634 0.000 1.090 135 F CA 1.792 59.345 58.000 -0.744 0.000 1.293 135 F CB -0.208 37.958 39.000 -1.389 0.000 1.013 135 F HN 0.312 nan 8.300 nan 0.000 0.486 136 E N -0.432 119.568 120.200 -0.334 0.000 2.058 136 E HA -0.213 4.137 4.350 0.001 0.000 0.194 136 E C 2.056 178.494 176.600 -0.270 0.000 0.997 136 E CA 1.512 57.802 56.400 -0.183 0.000 0.801 136 E CB -0.325 29.221 29.700 -0.257 0.000 0.746 136 E HN 0.283 nan 8.360 nan 0.000 0.450 137 F N 0.465 120.241 119.950 -0.291 0.000 2.102 137 F HA -0.151 4.377 4.527 0.001 0.000 0.298 137 F C 2.220 177.294 175.800 -1.211 0.000 1.105 137 F CA 0.650 58.270 58.000 -0.633 0.000 1.239 137 F CB -0.820 37.897 39.000 -0.473 0.000 0.991 137 F HN 0.064 nan 8.300 nan 0.000 0.474 138 L N 0.597 121.417 121.223 -0.671 0.000 2.083 138 L HA -0.216 4.125 4.340 0.001 0.000 0.209 138 L C 2.030 178.658 176.870 -0.403 0.000 1.083 138 L CA 1.749 56.179 54.840 -0.684 0.000 0.752 138 L CB -1.263 40.555 42.059 -0.402 0.000 0.899 138 L HN 0.106 nan 8.230 nan 0.000 0.433 139 N N -1.538 117.024 118.700 -0.230 0.000 2.104 139 N HA -0.192 4.548 4.740 0.001 0.000 0.190 139 N C 1.657 177.131 175.510 -0.059 0.000 1.024 139 N CA 1.998 55.020 53.050 -0.046 0.000 0.853 139 N CB -0.140 38.416 38.487 0.115 0.000 1.008 139 N HN 0.403 nan 8.380 nan 0.000 0.424 140 T N -0.103 114.377 114.554 -0.122 0.000 2.777 140 T HA -0.063 4.288 4.350 0.001 0.000 0.266 140 T C 1.242 175.974 174.700 0.052 0.000 1.040 140 T CA 0.934 63.012 62.100 -0.036 0.000 1.141 140 T CB -0.380 68.480 68.868 -0.014 0.000 0.868 140 T HN 0.168 nan 8.240 nan 0.000 0.444 141 F N 1.223 121.107 119.950 -0.109 0.000 2.202 141 F HA 0.073 4.600 4.527 0.001 0.000 0.301 141 F C 1.923 177.643 175.800 -0.133 0.000 1.082 141 F CA 0.179 58.081 58.000 -0.164 0.000 1.313 141 F CB -1.123 37.697 39.000 -0.299 0.000 1.024 141 F HN 0.146 nan 8.300 nan 0.000 0.495 142 L N -0.331 120.920 121.223 0.047 0.000 2.591 142 L HA 0.035 4.376 4.340 0.001 0.000 0.228 142 L C 0.561 177.452 176.870 0.034 0.000 1.133 142 L CA -0.078 54.765 54.840 0.004 0.000 0.880 142 L CB -0.461 41.569 42.059 -0.048 0.000 1.033 142 L HN -0.102 nan 8.230 nan 0.000 0.450 143 E N 1.103 121.329 120.200 0.043 0.000 2.498 143 E HA 0.151 4.502 4.350 0.001 0.000 0.252 143 E C 1.187 177.809 176.600 0.038 0.000 1.025 143 E CA 0.784 57.209 56.400 0.041 0.000 0.938 143 E CB 0.148 29.873 29.700 0.042 0.000 0.947 143 E HN 0.300 nan 8.360 nan 0.000 0.478 144 G N 3.968 112.789 108.800 0.035 0.000 2.155 144 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 144 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 144 G C -0.198 174.723 174.900 0.034 0.000 0.983 144 G CA 0.384 45.503 45.100 0.031 0.000 0.676 144 G HN 0.497 nan 8.290 nan 0.000 0.528 145 Q N -0.247 119.575 119.800 0.038 0.000 2.340 145 Q HA 0.399 4.739 4.340 0.001 0.000 0.268 145 Q C 0.111 176.131 176.000 0.033 0.000 1.031 145 Q CA -0.757 55.073 55.803 0.045 0.000 0.804 145 Q CB 1.797 30.564 28.738 0.048 0.000 1.286 145 Q HN 0.168 nan 8.270 nan 0.000 0.448 146 D N 0.590 120.991 120.400 0.002 0.000 2.249 146 D HA 0.003 4.644 4.640 0.001 0.000 0.205 146 D C -0.115 175.949 176.300 -0.393 0.000 0.962 146 D CA 1.371 55.258 54.000 -0.188 0.000 0.860 146 D CB 0.389 41.039 40.800 -0.250 0.000 0.955 146 D HN 0.367 nan 8.370 nan 0.000 0.505 147 Y N -1.200 119.237 120.300 0.228 0.000 2.602 147 Y HA 0.545 5.095 4.550 0.001 0.000 0.342 147 Y C 0.961 176.944 175.900 0.139 0.000 1.029 147 Y CA -1.083 57.194 58.100 0.295 0.000 1.080 147 Y CB 1.626 40.211 38.460 0.207 0.000 1.284 147 Y HN -0.265 nan 8.280 nan 0.000 0.485 148 A N 0.883 123.861 122.820 0.265 0.000 2.072 148 A HA 0.439 4.760 4.320 0.001 0.000 0.216 148 A C 1.019 178.605 177.584 0.004 0.000 1.156 148 A CA 1.248 53.276 52.037 -0.016 0.000 0.701 148 A CB -0.326 18.597 19.000 -0.128 0.000 0.816 148 A HN 0.861 nan 8.150 nan 0.000 0.458 149 A N -1.369 121.498 122.820 0.079 0.000 3.339 149 A HA 0.569 4.890 4.320 0.001 0.000 0.219 149 A C 0.372 177.980 177.584 0.041 0.000 0.974 149 A CA 0.525 52.574 52.037 0.021 0.000 1.050 149 A CB -0.428 18.582 19.000 0.016 0.000 1.271 149 A HN 1.930 nan 8.150 nan 0.000 0.565 150 G N -0.448 108.392 108.800 0.066 0.000 2.369 150 G HA2 0.255 4.215 3.960 0.001 0.000 0.295 150 G HA3 0.255 4.215 3.960 0.001 0.000 0.295 150 G C -0.482 174.482 174.900 0.107 0.000 1.298 150 G CA 0.029 45.161 45.100 0.053 0.000 0.940 150 G HN -0.072 nan 8.290 nan 0.000 0.536 151 D N -0.175 120.267 120.400 0.070 0.000 2.312 151 D HA 0.226 4.867 4.640 0.001 0.000 0.211 151 D C 1.257 177.614 176.300 0.095 0.000 0.964 151 D CA 1.749 55.810 54.000 0.101 0.000 0.877 151 D CB 0.312 41.143 40.800 0.052 0.000 0.924 151 D HN 0.353 nan 8.370 nan 0.000 0.515 152 S N -0.711 114.947 115.700 -0.071 0.000 2.697 152 S HA 0.408 4.878 4.470 0.001 0.000 0.289 152 S C -0.720 173.522 174.600 -0.596 0.000 1.149 152 S CA -0.842 57.118 58.200 -0.399 0.000 0.850 152 S CB 2.102 65.167 63.200 -0.226 0.000 1.151 152 S HN 0.017 nan 8.310 nan 0.000 0.491 153 L N 2.998 123.695 121.223 -0.877 0.000 2.540 153 L HA 0.321 4.662 4.340 0.001 0.000 0.276 153 L C 0.457 177.251 176.870 -0.127 0.000 1.212 153 L CA 1.085 55.656 54.840 -0.448 0.000 0.893 153 L CB 0.056 41.943 42.059 -0.286 0.000 1.138 153 L HN 0.914 nan 8.230 nan 0.000 0.491 154 T N 0.469 115.038 114.554 0.024 0.000 2.831 154 T HA 0.397 4.748 4.350 0.001 0.000 0.287 154 T C 1.124 175.895 174.700 0.119 0.000 1.070 154 T CA -0.244 61.902 62.100 0.076 0.000 1.010 154 T CB 0.874 69.801 68.868 0.099 0.000 1.264 154 T HN 0.527 nan 8.240 nan 0.000 0.532 155 V N -0.748 119.240 119.914 0.123 0.000 2.568 155 V HA 0.034 4.155 4.120 0.001 0.000 0.253 155 V C 2.816 178.983 176.094 0.121 0.000 1.072 155 V CA 1.848 64.206 62.300 0.097 0.000 1.084 155 V CB -2.052 29.789 31.823 0.030 0.000 0.676 155 V HN 1.048 nan 8.190 nan 0.000 0.469 156 A N 0.834 123.738 122.820 0.141 0.000 1.877 156 A HA -0.229 4.091 4.320 0.001 0.000 0.216 156 A C 2.045 179.765 177.584 0.228 0.000 1.186 156 A CA 1.998 54.124 52.037 0.147 0.000 0.620 156 A CB -0.817 18.253 19.000 0.116 0.000 0.822 156 A HN 0.624 nan 8.150 nan 0.000 0.443 157 D N 0.004 120.584 120.400 0.300 0.000 2.123 157 D HA -0.147 4.493 4.640 0.001 0.000 0.196 157 D C 1.926 178.498 176.300 0.453 0.000 0.992 157 D CA 1.541 55.848 54.000 0.510 0.000 0.833 157 D CB -0.268 40.869 40.800 0.562 0.000 0.954 157 D HN 0.538 nan 8.370 nan 0.000 0.455 158 I N 1.480 122.224 120.570 0.290 0.000 2.252 158 I HA -0.227 3.944 4.170 0.001 0.000 0.245 158 I C 2.701 178.963 176.117 0.241 0.000 1.102 158 I CA 0.797 62.242 61.300 0.241 0.000 1.385 158 I CB -0.254 37.838 38.000 0.154 0.000 1.064 158 I HN -0.091 nan 8.210 nan 0.000 0.414 159 A N 1.107 124.047 122.820 0.200 0.000 1.877 159 A HA -0.165 4.156 4.320 0.001 0.000 0.216 159 A C 2.294 180.020 177.584 0.238 0.000 1.186 159 A CA 1.457 53.593 52.037 0.165 0.000 0.620 159 A CB -0.881 18.185 19.000 0.109 0.000 0.822 159 A HN 0.375 nan 8.150 nan 0.000 0.443 160 L N -0.563 120.850 121.223 0.317 0.000 2.083 160 L HA -0.150 4.191 4.340 0.001 0.000 0.209 160 L C 2.500 179.715 176.870 0.575 0.000 1.083 160 L CA 0.837 55.912 54.840 0.391 0.000 0.752 160 L CB -0.483 41.765 42.059 0.314 0.000 0.899 160 L HN 0.245 nan 8.230 nan 0.000 0.433 161 V N 0.069 120.353 119.914 0.617 0.000 2.343 161 V HA -0.320 3.801 4.120 0.001 0.000 0.247 161 V C 2.768 179.172 176.094 0.516 0.000 1.051 161 V CA 1.855 64.501 62.300 0.577 0.000 1.036 161 V CB -0.886 31.209 31.823 0.454 0.000 0.654 161 V HN 0.496 nan 8.190 nan 0.000 0.451 162 A N -0.326 122.717 122.820 0.371 0.000 1.883 162 A HA -0.254 4.066 4.320 0.001 0.000 0.217 162 A C 2.409 180.154 177.584 0.267 0.000 1.186 162 A CA 2.703 54.902 52.037 0.270 0.000 0.624 162 A CB -1.065 18.021 19.000 0.143 0.000 0.822 162 A HN 0.506 nan 8.150 nan 0.000 0.444 163 T N -0.433 114.292 114.554 0.284 0.000 2.674 163 T HA -0.113 4.238 4.350 0.001 0.000 0.265 163 T C 1.884 176.858 174.700 0.456 0.000 1.039 163 T CA 1.666 63.976 62.100 0.349 0.000 1.150 163 T CB -0.457 68.645 68.868 0.389 0.000 0.864 163 T HN 0.145 nan 8.240 nan 0.000 0.427 164 V N 2.297 122.487 119.914 0.460 0.000 2.427 164 V HA -0.156 3.965 4.120 0.001 0.000 0.248 164 V C 2.807 179.120 176.094 0.365 0.000 1.051 164 V CA 1.906 64.459 62.300 0.421 0.000 1.048 164 V CB -0.904 31.028 31.823 0.181 0.000 0.666 164 V HN 0.663 nan 8.190 nan 0.000 0.456 165 S N -0.301 115.694 115.700 0.491 0.000 2.402 165 S HA -0.201 4.269 4.470 0.001 0.000 0.229 165 S C 1.890 176.846 174.600 0.593 0.000 1.021 165 S CA 1.746 60.392 58.200 0.745 0.000 0.974 165 S CB -0.727 63.039 63.200 0.944 0.000 0.800 165 S HN 0.592 nan 8.310 nan 0.000 0.484 166 T N 1.648 116.426 114.554 0.373 0.000 2.777 166 T HA 0.064 4.415 4.350 0.001 0.000 0.266 166 T C 1.278 176.153 174.700 0.291 0.000 1.040 166 T CA 1.309 63.522 62.100 0.189 0.000 1.141 166 T CB -0.605 68.142 68.868 -0.202 0.000 0.868 166 T HN 0.397 nan 8.240 nan 0.000 0.444 167 F N 1.565 121.754 119.950 0.399 0.000 2.126 167 F HA -0.081 4.446 4.527 0.001 0.000 0.299 167 F C 2.559 178.622 175.800 0.439 0.000 1.096 167 F CA 1.299 59.610 58.000 0.519 0.000 1.255 167 F CB -0.419 38.897 39.000 0.526 0.000 0.997 167 F HN 0.225 nan 8.300 nan 0.000 0.479 168 E N 0.595 121.172 120.200 0.627 0.000 2.058 168 E HA -0.203 4.148 4.350 0.001 0.000 0.194 168 E C 2.216 179.104 176.600 0.481 0.000 0.997 168 E CA 2.019 58.758 56.400 0.565 0.000 0.801 168 E CB -0.111 30.000 29.700 0.685 0.000 0.746 168 E HN 0.304 nan 8.360 nan 0.000 0.450 169 V N -1.350 118.840 119.914 0.459 0.000 2.809 169 V HA 0.047 4.168 4.120 0.001 0.000 0.256 169 V C 2.122 178.220 176.094 0.007 0.000 1.080 169 V CA 1.392 63.840 62.300 0.247 0.000 1.102 169 V CB -0.578 31.303 31.823 0.096 0.000 0.705 169 V HN 0.309 nan 8.190 nan 0.000 0.475 170 A N -0.387 122.410 122.820 -0.039 0.000 2.235 170 A HA 0.154 4.475 4.320 0.001 0.000 0.208 170 A C 1.363 178.816 177.584 -0.218 0.000 1.172 170 A CA 0.758 52.479 52.037 -0.528 0.000 0.786 170 A CB -0.571 18.029 19.000 -0.667 0.000 0.804 170 A HN 0.708 nan 8.150 nan 0.000 0.479 171 K N -2.881 117.551 120.400 0.054 0.000 3.379 171 K HA -0.188 4.133 4.320 0.001 0.000 0.300 171 K C -0.308 176.433 176.600 0.235 0.000 1.302 171 K CA 0.633 56.992 56.287 0.119 0.000 0.877 171 K CB -2.334 30.177 32.500 0.018 0.000 1.343 171 K HN 0.479 nan 8.250 nan 0.000 0.488 172 F N 2.578 122.675 119.950 0.245 0.000 2.484 172 F HA 0.138 4.665 4.527 0.001 0.000 0.360 172 F C 0.923 176.794 175.800 0.119 0.000 1.101 172 F CA -0.327 57.825 58.000 0.253 0.000 1.251 172 F CB 0.752 39.966 39.000 0.357 0.000 1.132 172 F HN -0.020 nan 8.300 nan 0.000 0.570 173 E N 6.078 125.817 120.200 -0.767 0.000 1.814 173 E HA 0.169 4.520 4.350 0.001 0.000 0.264 173 E C 0.817 177.100 176.600 -0.527 0.000 1.179 173 E CA 0.350 56.458 56.400 -0.486 0.000 0.972 173 E CB -0.464 29.014 29.700 -0.369 0.000 1.077 173 E HN 0.700 nan 8.360 nan 0.000 0.417 174 I N 1.543 122.023 120.570 -0.149 0.000 2.493 174 I HA -0.264 3.907 4.170 0.001 0.000 0.254 174 I C 2.052 178.257 176.117 0.148 0.000 1.160 174 I CA 1.089 62.445 61.300 0.093 0.000 1.445 174 I CB -0.241 37.917 38.000 0.263 0.000 1.086 174 I HN 0.456 nan 8.210 nan 0.000 0.433 175 S N 0.941 116.668 115.700 0.045 0.000 2.440 175 S HA -0.280 4.191 4.470 0.001 0.000 0.238 175 S C 1.993 176.557 174.600 -0.060 0.000 1.010 175 S CA 1.323 59.538 58.200 0.024 0.000 0.972 175 S CB -0.500 62.696 63.200 -0.008 0.000 0.774 175 S HN 0.476 nan 8.310 nan 0.000 0.501 176 K N 0.251 120.532 120.400 -0.199 0.000 2.280 176 K HA -0.083 4.238 4.320 0.001 0.000 0.202 176 K C -0.616 175.627 176.600 -0.596 0.000 1.047 176 K CA 0.772 56.789 56.287 -0.451 0.000 0.942 176 K CB -0.098 31.991 32.500 -0.685 0.000 0.739 176 K HN 0.565 nan 8.250 nan 0.000 0.457 177 Y N -0.164 120.146 120.300 0.017 0.000 2.587 177 Y HA 0.342 4.892 4.550 0.001 0.000 0.328 177 Y C 0.824 176.779 175.900 0.092 0.000 0.980 177 Y CA -0.649 57.496 58.100 0.074 0.000 1.272 177 Y CB 1.249 39.814 38.460 0.174 0.000 1.094 177 Y HN -0.015 nan 8.280 nan 0.000 0.503 178 A N 2.169 125.061 122.820 0.120 0.000 1.902 178 A HA -0.211 4.110 4.320 0.001 0.000 0.217 178 A C 1.971 179.639 177.584 0.140 0.000 1.181 178 A CA 1.921 54.018 52.037 0.100 0.000 0.623 178 A CB -0.207 18.820 19.000 0.046 0.000 0.818 178 A HN 0.698 nan 8.150 nan 0.000 0.443 179 N N 0.130 118.918 118.700 0.147 0.000 2.171 179 N HA -0.096 4.645 4.740 0.001 0.000 0.184 179 N C 1.742 177.390 175.510 0.229 0.000 1.021 179 N CA 1.555 54.693 53.050 0.147 0.000 0.854 179 N CB -0.592 37.953 38.487 0.097 0.000 0.994 179 N HN 0.274 nan 8.380 nan 0.000 0.426 180 V N 2.180 122.253 119.914 0.266 0.000 2.295 180 V HA -0.207 3.914 4.120 0.001 0.000 0.246 180 V C 2.303 178.704 176.094 0.510 0.000 1.049 180 V CA 1.477 64.006 62.300 0.381 0.000 1.024 180 V CB -0.661 31.392 31.823 0.384 0.000 0.648 180 V HN 0.428 nan 8.190 nan 0.000 0.447 181 N N 0.399 119.328 118.700 0.382 0.000 2.084 181 N HA -0.247 4.493 4.740 0.001 0.000 0.190 181 N C 2.183 177.841 175.510 0.246 0.000 1.030 181 N CA 1.922 55.171 53.050 0.331 0.000 0.849 181 N CB -0.087 38.530 38.487 0.216 0.000 1.012 181 N HN 0.479 nan 8.380 nan 0.000 0.423 182 R N -0.310 120.307 120.500 0.195 0.000 2.080 182 R HA -0.193 4.147 4.340 0.001 0.000 0.236 182 R C 2.322 178.687 176.300 0.108 0.000 1.137 182 R CA 1.900 58.067 56.100 0.111 0.000 0.943 182 R CB -0.800 29.556 30.300 0.093 0.000 0.846 182 R HN 0.412 nan 8.270 nan 0.000 0.431 183 W N 0.493 121.809 121.300 0.028 0.000 2.338 183 W HA -0.287 4.374 4.660 0.001 0.000 0.304 183 W C 1.898 178.455 176.519 0.062 0.000 1.212 183 W CA 1.697 59.043 57.345 0.001 0.000 1.264 183 W CB -0.596 28.886 29.460 0.036 0.000 1.142 183 W HN 0.239 nan 8.180 nan 0.000 0.512 184 Y N 1.777 121.967 120.300 -0.184 0.000 2.163 184 Y HA -0.147 4.404 4.550 0.001 0.000 0.288 184 Y C 2.356 177.970 175.900 -0.476 0.000 1.136 184 Y CA 2.354 60.142 58.100 -0.519 0.000 1.147 184 Y CB -0.786 37.697 38.460 0.038 0.000 0.987 184 Y HN -0.068 nan 8.280 nan 0.000 0.509 185 E N 0.208 120.180 120.200 -0.379 0.000 2.110 185 E HA -0.234 4.116 4.350 0.001 0.000 0.193 185 E C 1.942 178.257 176.600 -0.475 0.000 0.988 185 E CA 1.354 57.463 56.400 -0.485 0.000 0.804 185 E CB -0.625 28.922 29.700 -0.255 0.000 0.745 185 E HN 0.554 nan 8.360 nan 0.000 0.458 186 N N 0.937 119.411 118.700 -0.377 0.000 2.120 186 N HA -0.137 4.604 4.740 0.001 0.000 0.188 186 N C 1.719 176.987 175.510 -0.404 0.000 1.024 186 N CA 1.770 54.618 53.050 -0.336 0.000 0.852 186 N CB -0.158 38.161 38.487 -0.281 0.000 1.003 186 N HN 0.103 nan 8.380 nan 0.000 0.424 187 A N 0.571 123.048 122.820 -0.573 0.000 1.940 187 A HA -0.167 4.154 4.320 0.001 0.000 0.219 187 A C 2.052 179.328 177.584 -0.513 0.000 1.176 187 A CA 1.455 53.183 52.037 -0.514 0.000 0.631 187 A CB -0.501 18.033 19.000 -0.777 0.000 0.814 187 A HN 0.398 nan 8.150 nan 0.000 0.446 188 K N -0.185 119.700 120.400 -0.858 0.000 2.097 188 K HA -0.143 4.178 4.320 0.001 0.000 0.206 188 K C 1.875 178.044 176.600 -0.717 0.000 1.049 188 K CA 1.652 57.164 56.287 -1.292 0.000 0.933 188 K CB -0.156 31.307 32.500 -1.728 0.000 0.717 188 K HN 0.467 nan 8.250 nan 0.000 0.442 189 K N 0.477 120.597 120.400 -0.467 0.000 2.296 189 K HA -0.047 4.273 4.320 0.001 0.000 0.200 189 K C 1.936 178.458 176.600 -0.130 0.000 1.048 189 K CA 1.174 57.309 56.287 -0.253 0.000 0.966 189 K CB 0.333 32.708 32.500 -0.209 0.000 0.754 189 K HN 0.124 nan 8.250 nan 0.000 0.466 190 V N -2.696 117.151 119.914 -0.111 0.000 3.635 190 V HA 0.113 4.234 4.120 0.001 0.000 0.266 190 V C 0.553 176.656 176.094 0.016 0.000 1.316 190 V CA -0.208 62.080 62.300 -0.020 0.000 1.060 190 V CB 0.464 32.309 31.823 0.038 0.000 0.820 190 V HN -0.106 nan 8.190 nan 0.000 0.447 191 T N 4.439 119.005 114.554 0.020 0.000 2.737 191 T HA 0.408 4.759 4.350 0.001 0.000 0.296 191 T C -2.483 172.295 174.700 0.129 0.000 0.922 191 T CA -0.552 61.602 62.100 0.090 0.000 1.079 191 T CB 0.970 69.921 68.868 0.138 0.000 0.892 191 T HN 0.333 nan 8.240 nan 0.000 0.514 192 P HA 0.210 nan 4.420 nan 0.000 0.265 192 P C 1.047 178.408 177.300 0.102 0.000 1.193 192 P CA 0.695 63.843 63.100 0.080 0.000 0.765 192 P CB 0.304 32.027 31.700 0.039 0.000 0.823 193 G N 2.247 111.104 108.800 0.095 0.000 2.159 193 G HA2 -0.261 3.699 3.960 0.001 0.000 0.256 193 G HA3 -0.261 3.699 3.960 0.001 0.000 0.256 193 G C 0.998 175.961 174.900 0.105 0.000 0.977 193 G CA 0.183 45.325 45.100 0.071 0.000 0.652 193 G HN 0.645 nan 8.290 nan 0.000 0.531 194 W N 0.864 122.194 121.300 0.050 0.000 2.318 194 W HA -0.171 4.490 4.660 0.001 0.000 0.313 194 W C 1.631 178.229 176.519 0.132 0.000 1.221 194 W CA 2.237 59.627 57.345 0.075 0.000 1.266 194 W CB -0.053 29.416 29.460 0.015 0.000 1.150 194 W HN 0.420 nan 8.180 nan 0.000 0.496 195 E N 0.316 120.443 120.200 -0.121 0.000 2.077 195 E HA -0.251 4.100 4.350 0.001 0.000 0.193 195 E C 1.997 178.513 176.600 -0.140 0.000 0.989 195 E CA 1.922 58.234 56.400 -0.148 0.000 0.800 195 E CB -0.717 29.019 29.700 0.060 0.000 0.746 195 E HN 0.437 nan 8.360 nan 0.000 0.452 196 E N 0.395 120.544 120.200 -0.085 0.000 2.110 196 E HA -0.249 4.102 4.350 0.001 0.000 0.193 196 E C 1.889 178.433 176.600 -0.094 0.000 0.988 196 E CA 1.255 57.620 56.400 -0.057 0.000 0.804 196 E CB -0.065 29.621 29.700 -0.022 0.000 0.745 196 E HN 0.162 nan 8.360 nan 0.000 0.458 197 N N 0.215 118.822 118.700 -0.155 0.000 2.104 197 N HA -0.223 4.518 4.740 0.001 0.000 0.190 197 N C 1.604 176.978 175.510 -0.227 0.000 1.024 197 N CA 1.734 54.686 53.050 -0.163 0.000 0.853 197 N CB -0.441 37.956 38.487 -0.150 0.000 1.008 197 N HN 0.415 nan 8.380 nan 0.000 0.424 198 W N 0.975 121.858 121.300 -0.694 0.000 2.388 198 W HA -0.086 4.575 4.660 0.001 0.000 0.294 198 W C 1.993 178.396 176.519 -0.194 0.000 1.212 198 W CA 1.221 58.246 57.345 -0.533 0.000 1.271 198 W CB -0.288 28.762 29.460 -0.682 0.000 1.126 198 W HN 0.223 nan 8.180 nan 0.000 0.535 199 A N 1.126 123.831 122.820 -0.191 0.000 1.917 199 A HA -0.175 4.146 4.320 0.001 0.000 0.219 199 A C 2.208 179.686 177.584 -0.177 0.000 1.182 199 A CA 2.392 54.325 52.037 -0.173 0.000 0.633 199 A CB -1.626 17.337 19.000 -0.060 0.000 0.819 199 A HN 0.370 nan 8.150 nan 0.000 0.448 200 G N -1.228 107.500 108.800 -0.120 0.000 2.408 200 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 200 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 200 G C 1.564 176.425 174.900 -0.064 0.000 1.150 200 G CA 1.207 46.275 45.100 -0.054 0.000 0.776 200 G HN 0.528 nan 8.290 nan 0.000 0.542 201 C N 0.340 119.538 119.300 -0.170 0.000 2.413 201 C HA 0.015 4.475 4.460 0.001 0.000 0.276 201 C C 2.883 177.727 174.990 -0.243 0.000 1.248 201 C CA 0.615 59.527 59.018 -0.176 0.000 1.742 201 C CB -1.013 26.501 27.740 -0.376 0.000 2.017 201 C HN 0.433 nan 8.230 nan 0.000 0.481 202 L N 0.362 121.308 121.223 -0.462 0.000 2.201 202 L HA -0.100 4.241 4.340 0.001 0.000 0.212 202 L C 2.734 179.545 176.870 -0.098 0.000 1.105 202 L CA 1.118 55.768 54.840 -0.317 0.000 0.775 202 L CB -0.681 41.151 42.059 -0.378 0.000 0.913 202 L HN 0.374 nan 8.230 nan 0.000 0.440 203 E N -0.071 120.103 120.200 -0.044 0.000 2.047 203 E HA -0.226 4.124 4.350 0.001 0.000 0.191 203 E C 2.043 178.755 176.600 0.187 0.000 0.987 203 E CA 1.238 57.667 56.400 0.048 0.000 0.799 203 E CB -0.295 29.434 29.700 0.049 0.000 0.752 203 E HN 0.349 nan 8.360 nan 0.000 0.449 204 F N 2.307 122.288 119.950 0.052 0.000 2.293 204 F HA -0.092 4.435 4.527 0.001 0.000 0.300 204 F C 2.188 178.121 175.800 0.221 0.000 1.086 204 F CA 1.084 59.179 58.000 0.159 0.000 1.375 204 F CB -0.129 38.931 39.000 0.100 0.000 1.045 204 F HN -0.119 nan 8.300 nan 0.000 0.516 205 K N 0.643 121.102 120.400 0.099 0.000 2.211 205 K HA -0.222 4.099 4.320 0.001 0.000 0.204 205 K C 1.952 178.594 176.600 0.071 0.000 1.047 205 K CA 1.374 57.731 56.287 0.117 0.000 0.935 205 K CB -0.087 32.447 32.500 0.056 0.000 0.728 205 K HN 0.263 nan 8.250 nan 0.000 0.452 206 K N -0.595 119.812 120.400 0.011 0.000 2.211 206 K HA -0.182 4.138 4.320 0.001 0.000 0.204 206 K C 1.633 178.110 176.600 -0.204 0.000 1.047 206 K CA 1.446 57.682 56.287 -0.085 0.000 0.935 206 K CB -0.152 32.273 32.500 -0.125 0.000 0.728 206 K HN 0.258 nan 8.250 nan 0.000 0.452 207 Y N -0.421 119.729 120.300 -0.251 0.000 2.509 207 Y HA -0.059 4.492 4.550 0.001 0.000 0.293 207 Y C 0.755 176.351 175.900 -0.506 0.000 1.133 207 Y CA 0.323 58.186 58.100 -0.395 0.000 1.283 207 Y CB 0.018 38.142 38.460 -0.561 0.000 1.001 207 Y HN -0.126 nan 8.280 nan 0.000 0.555 208 F N 0.000 119.876 119.950 -0.123 0.000 2.286 208 F HA 0.000 4.527 4.527 0.001 0.000 0.279 208 F CA 0.000 57.936 58.000 -0.106 0.000 1.383 208 F CB 0.000 38.929 39.000 -0.118 0.000 1.145 208 F HN 0.000 nan 8.300 nan 0.000 0.574