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 1dvr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSESIRMVLI GPPGAGKGTQ APNLQERFHA AHLATGDMLR SQIAKGTQLG DATA SEQUENCE LEAKKIMDQG GLVSDDIMVN MIKDELTNNP ACKNGFILVG FPRTIPQAEK DATA SEQUENCE LDQMLKEQGT PLEKAIELKV DDELLVARIT GRLIHPASGR SYHKIFNPPK DATA SEQUENCE EDMKDDVTGE ALVQISDDNA DALKKRLAAY HAQTEPIVDF YKKTGIWAGV DATA SEQUENCE DASQPPATVW ADILNKLGKN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.212 58.200 0.021 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 S N 2.749 118.479 115.700 0.050 0.000 4.588 2 S HA -0.014 4.460 4.470 0.007 0.000 0.498 2 S C 0.203 174.872 174.600 0.116 0.000 0.720 2 S CA 1.221 59.472 58.200 0.085 0.000 1.257 2 S CB -0.479 62.756 63.200 0.059 0.000 1.968 2 S HN 0.548 nan 8.310 nan 0.000 0.362 3 E N -0.668 119.652 120.200 0.201 0.000 3.957 3 E HA -0.119 4.236 4.350 0.007 0.000 0.366 3 E C -0.580 176.172 176.600 0.254 0.000 0.736 3 E CA 0.793 57.345 56.400 0.254 0.000 1.405 3 E CB -1.377 28.423 29.700 0.167 0.000 1.698 3 E HN 0.698 nan 8.360 nan 0.000 0.362 4 S N 0.373 116.189 115.700 0.194 0.000 2.546 4 S HA 0.818 5.292 4.470 0.007 0.000 0.272 4 S C -1.585 172.917 174.600 -0.163 0.000 1.140 4 S CA -0.690 57.536 58.200 0.043 0.000 0.920 4 S CB 1.461 64.671 63.200 0.017 0.000 1.083 4 S HN 0.201 nan 8.310 nan 0.000 0.476 5 I N 3.109 123.476 120.570 -0.338 0.000 2.644 5 I HA 0.623 4.797 4.170 0.007 0.000 0.291 5 I C -1.499 174.288 176.117 -0.551 0.000 1.180 5 I CA -0.316 60.644 61.300 -0.567 0.000 1.040 5 I CB 2.050 39.368 38.000 -1.138 0.000 1.255 5 I HN 0.742 nan 8.210 nan 0.000 0.422 6 R N 8.051 128.212 120.500 -0.565 0.000 2.371 6 R HA 0.816 5.160 4.340 0.007 0.000 0.312 6 R C -0.777 175.152 176.300 -0.618 0.000 0.980 6 R CA -0.364 55.196 56.100 -0.900 0.000 0.867 6 R CB 1.404 31.342 30.300 -0.604 0.000 1.163 6 R HN 0.747 nan 8.270 nan 0.000 0.492 7 M N -0.916 118.337 119.600 -0.579 0.000 2.683 7 M HA 0.656 5.140 4.480 0.007 0.000 0.274 7 M C -1.481 174.788 176.300 -0.052 0.000 1.272 7 M CA -1.168 53.985 55.300 -0.245 0.000 0.833 7 M CB 2.131 34.591 32.600 -0.233 0.000 1.708 7 M HN 0.073 nan 8.290 nan 0.000 0.463 8 V N 2.241 122.117 119.914 -0.064 0.000 2.487 8 V HA 0.562 4.687 4.120 0.007 0.000 0.298 8 V C -1.322 174.745 176.094 -0.046 0.000 1.028 8 V CA -0.644 61.645 62.300 -0.017 0.000 0.860 8 V CB 1.755 33.502 31.823 -0.126 0.000 0.991 8 V HN 0.727 nan 8.190 nan 0.000 0.427 9 L N 7.960 129.200 121.223 0.028 0.000 2.280 9 L HA 0.718 5.062 4.340 0.007 0.000 0.287 9 L C -0.396 176.514 176.870 0.067 0.000 1.023 9 L CA 0.100 54.959 54.840 0.031 0.000 0.819 9 L CB 0.958 43.047 42.059 0.050 0.000 1.212 9 L HN 0.648 nan 8.230 nan 0.000 0.420 10 I N 1.783 122.398 120.570 0.076 0.000 2.740 10 I HA 1.069 5.243 4.170 0.007 0.000 0.303 10 I C -0.033 176.171 176.117 0.145 0.000 1.044 10 I CA -0.683 60.703 61.300 0.143 0.000 1.064 10 I CB 2.140 40.260 38.000 0.199 0.000 1.249 10 I HN 0.727 nan 8.210 nan 0.000 0.433 11 G N 3.215 112.106 108.800 0.151 0.000 2.377 11 G HA2 0.446 4.411 3.960 0.007 0.000 0.297 11 G HA3 0.446 4.411 3.960 0.007 0.000 0.297 11 G C -3.448 171.252 174.900 -0.333 0.000 1.547 11 G CA -0.724 44.383 45.100 0.011 0.000 0.833 11 G HN 0.553 nan 8.290 nan 0.000 0.583 12 P HA 0.360 nan 4.420 nan 0.000 0.276 12 P C -2.644 174.390 177.300 -0.443 0.000 1.244 12 P CA -1.486 60.957 63.100 -1.096 0.000 0.801 12 P CB 0.911 31.979 31.700 -1.054 0.000 1.006 13 P HA 0.002 nan 4.420 nan 0.000 0.262 13 P C 0.839 178.073 177.300 -0.111 0.000 1.199 13 P CA 1.118 64.130 63.100 -0.147 0.000 0.763 13 P CB -0.259 31.385 31.700 -0.093 0.000 0.790 14 G N 3.019 111.779 108.800 -0.067 0.000 2.201 14 G HA2 -0.220 3.745 3.960 0.007 0.000 0.212 14 G HA3 -0.220 3.745 3.960 0.007 0.000 0.212 14 G C 0.944 175.812 174.900 -0.053 0.000 0.994 14 G CA 0.224 45.304 45.100 -0.034 0.000 0.644 14 G HN 0.676 nan 8.290 nan 0.000 0.508 15 A N 0.178 122.950 122.820 -0.080 0.000 2.119 15 A HA 0.542 4.867 4.320 0.007 0.000 0.216 15 A C 2.438 179.991 177.584 -0.052 0.000 1.152 15 A CA 2.211 54.204 52.037 -0.073 0.000 0.708 15 A CB -0.394 18.555 19.000 -0.084 0.000 0.805 15 A HN 2.447 nan 8.150 nan 0.000 0.460 16 G N -0.729 108.047 108.800 -0.039 0.000 2.135 16 G HA2 -0.199 3.765 3.960 0.007 0.000 0.183 16 G HA3 -0.199 3.765 3.960 0.007 0.000 0.183 16 G C 0.686 175.567 174.900 -0.031 0.000 1.004 16 G CA 0.462 45.543 45.100 -0.031 0.000 0.677 16 G HN 0.464 nan 8.290 nan 0.000 0.512 17 K N 0.018 120.404 120.400 -0.024 0.000 2.097 17 K HA -0.002 4.322 4.320 0.007 0.000 0.206 17 K C 2.631 179.205 176.600 -0.043 0.000 1.049 17 K CA 1.262 57.540 56.287 -0.016 0.000 0.933 17 K CB -0.182 32.324 32.500 0.011 0.000 0.717 17 K HN 0.409 nan 8.250 nan 0.000 0.442 18 G N 0.212 108.989 108.800 -0.039 0.000 2.534 18 G HA2 -0.154 3.810 3.960 0.007 0.000 0.217 18 G HA3 -0.154 3.810 3.960 0.007 0.000 0.217 18 G C 1.283 176.119 174.900 -0.107 0.000 1.128 18 G CA 0.789 45.852 45.100 -0.061 0.000 0.784 18 G HN 0.200 nan 8.290 nan 0.000 0.542 19 T N -0.061 114.435 114.554 -0.097 0.000 3.031 19 T HA 0.039 4.394 4.350 0.007 0.000 0.254 19 T C 2.399 177.002 174.700 -0.162 0.000 1.060 19 T CA 0.563 62.587 62.100 -0.127 0.000 1.135 19 T CB 0.137 68.952 68.868 -0.088 0.000 0.896 19 T HN 0.088 nan 8.240 nan 0.000 0.472 20 Q N 0.971 120.700 119.800 -0.119 0.000 2.165 20 Q HA 0.307 4.652 4.340 0.007 0.000 0.197 20 Q C 2.732 178.635 176.000 -0.162 0.000 0.952 20 Q CA 1.043 56.779 55.803 -0.112 0.000 0.848 20 Q CB -0.839 27.920 28.738 0.034 0.000 0.931 20 Q HN 0.478 nan 8.270 nan 0.000 0.470 21 A N 2.669 125.394 122.820 -0.159 0.000 1.915 21 A HA -0.190 4.134 4.320 0.007 0.000 0.220 21 A C -0.355 177.051 177.584 -0.297 0.000 1.198 21 A CA 2.118 54.013 52.037 -0.237 0.000 0.647 21 A CB -1.710 17.032 19.000 -0.430 0.000 0.825 21 A HN 0.312 nan 8.150 nan 0.000 0.456 22 P HA -0.123 nan 4.420 nan 0.000 0.221 22 P C 0.746 177.862 177.300 -0.306 0.000 1.150 22 P CA 1.469 64.404 63.100 -0.275 0.000 0.800 22 P CB -0.338 31.217 31.700 -0.241 0.000 0.787 23 N N -0.184 118.235 118.700 -0.470 0.000 2.135 23 N HA -0.039 4.705 4.740 0.007 0.000 0.186 23 N C 2.014 177.180 175.510 -0.573 0.000 1.027 23 N CA 0.581 53.141 53.050 -0.817 0.000 0.849 23 N CB -0.534 36.935 38.487 -1.696 0.000 1.002 23 N HN 0.039 nan 8.380 nan 0.000 0.425 24 L N 1.238 122.309 121.223 -0.253 0.000 2.012 24 L HA -0.275 4.069 4.340 0.007 0.000 0.210 24 L C 2.732 179.726 176.870 0.207 0.000 1.073 24 L CA 1.379 56.387 54.840 0.281 0.000 0.748 24 L CB -0.543 41.713 42.059 0.328 0.000 0.891 24 L HN 0.327 nan 8.230 nan 0.000 0.431 25 Q N 0.005 119.832 119.800 0.044 0.000 2.029 25 Q HA -0.335 4.009 4.340 0.007 0.000 0.209 25 Q C 2.122 178.108 176.000 -0.023 0.000 0.999 25 Q CA 2.462 58.292 55.803 0.044 0.000 0.857 25 Q CB -0.081 28.653 28.738 -0.007 0.000 0.926 25 Q HN 0.340 nan 8.270 nan 0.000 0.415 26 E N 0.088 120.216 120.200 -0.120 0.000 2.110 26 E HA -0.216 4.139 4.350 0.007 0.000 0.193 26 E C 1.853 178.189 176.600 -0.440 0.000 0.988 26 E CA 1.515 57.794 56.400 -0.202 0.000 0.804 26 E CB -0.197 29.406 29.700 -0.162 0.000 0.745 26 E HN 0.264 nan 8.360 nan 0.000 0.458 27 R N -0.334 119.959 120.500 -0.345 0.000 2.088 27 R HA -0.101 4.243 4.340 0.007 0.000 0.232 27 R C 1.864 177.764 176.300 -0.667 0.000 1.136 27 R CA 2.160 57.961 56.100 -0.498 0.000 0.926 27 R CB -0.950 29.047 30.300 -0.506 0.000 0.837 27 R HN 0.291 nan 8.270 nan 0.000 0.429 28 F N -0.408 119.433 119.950 -0.181 0.000 2.811 28 F HA 0.176 4.707 4.527 0.005 0.000 0.301 28 F C 0.276 176.070 175.800 -0.009 0.000 1.151 28 F CA 0.709 58.667 58.000 -0.069 0.000 1.412 28 F CB -0.330 38.666 39.000 -0.006 0.000 1.113 28 F HN 0.278 nan 8.300 nan 0.000 0.579 29 H N -1.475 117.700 119.070 0.175 0.000 2.884 29 H HA -0.163 4.398 4.556 0.008 0.000 0.289 29 H C 0.834 176.246 175.328 0.140 0.000 1.142 29 H CA -0.123 55.997 56.048 0.121 0.000 1.158 29 H CB -1.667 28.145 29.762 0.084 0.000 1.325 29 H HN 0.352 nan 8.280 nan 0.000 0.366 30 A N 0.403 123.363 122.820 0.233 0.000 2.296 30 A HA 0.742 5.066 4.320 0.007 0.000 0.264 30 A C 0.839 178.532 177.584 0.181 0.000 1.097 30 A CA -0.041 52.107 52.037 0.186 0.000 0.811 30 A CB 0.440 19.517 19.000 0.128 0.000 1.072 30 A HN 0.684 nan 8.150 nan 0.000 0.495 31 A N 0.220 123.155 122.820 0.191 0.000 2.328 31 A HA 0.483 4.808 4.320 0.007 0.000 0.284 31 A C 0.098 177.823 177.584 0.234 0.000 1.160 31 A CA -0.314 51.835 52.037 0.186 0.000 0.818 31 A CB -0.223 18.872 19.000 0.158 0.000 1.087 31 A HN 0.934 nan 8.150 nan 0.000 0.504 32 H N 4.074 123.200 119.070 0.095 0.000 2.761 32 H HA 0.437 4.997 4.556 0.007 0.000 0.284 32 H C -1.347 174.020 175.328 0.065 0.000 1.105 32 H CA -0.503 55.595 56.048 0.083 0.000 1.352 32 H CB 0.300 30.093 29.762 0.050 0.000 1.423 32 H HN 0.540 nan 8.280 nan 0.000 0.464 33 L N 5.642 126.854 121.223 -0.019 0.000 2.264 33 L HA 0.414 4.758 4.340 0.007 0.000 0.287 33 L C 0.062 176.833 176.870 -0.166 0.000 1.039 33 L CA -0.615 54.145 54.840 -0.133 0.000 0.829 33 L CB 1.104 43.115 42.059 -0.080 0.000 1.211 33 L HN 0.626 nan 8.230 nan 0.000 0.427 34 A N 1.720 124.376 122.820 -0.273 0.000 2.305 34 A HA 0.511 4.835 4.320 0.007 0.000 0.322 34 A C 1.155 178.670 177.584 -0.116 0.000 1.187 34 A CA -0.338 51.606 52.037 -0.154 0.000 0.825 34 A CB 0.891 19.785 19.000 -0.177 0.000 1.164 34 A HN 0.819 nan 8.150 nan 0.000 0.498 35 T N 1.071 115.584 114.554 -0.068 0.000 2.708 35 T HA -0.116 4.239 4.350 0.007 0.000 0.266 35 T C 1.906 176.556 174.700 -0.084 0.000 1.037 35 T CA 1.726 63.761 62.100 -0.108 0.000 1.146 35 T CB -0.694 68.130 68.868 -0.074 0.000 0.865 35 T HN 0.861 nan 8.240 nan 0.000 0.435 36 G N 1.446 110.222 108.800 -0.041 0.000 2.418 36 G HA2 -0.172 3.793 3.960 0.007 0.000 0.217 36 G HA3 -0.172 3.793 3.960 0.007 0.000 0.217 36 G C 1.276 176.146 174.900 -0.050 0.000 1.158 36 G CA 0.916 45.996 45.100 -0.033 0.000 0.771 36 G HN 0.452 nan 8.290 nan 0.000 0.545 37 D N 0.084 120.446 120.400 -0.063 0.000 2.178 37 D HA -0.014 4.630 4.640 0.007 0.000 0.201 37 D C 2.605 178.856 176.300 -0.082 0.000 0.980 37 D CA 0.670 54.626 54.000 -0.072 0.000 0.842 37 D CB -0.097 40.645 40.800 -0.097 0.000 0.948 37 D HN 0.303 nan 8.370 nan 0.000 0.472 38 M N -0.555 118.985 119.600 -0.101 0.000 2.156 38 M HA -0.029 4.455 4.480 0.007 0.000 0.264 38 M C 2.078 178.325 176.300 -0.089 0.000 1.067 38 M CA 0.685 55.921 55.300 -0.106 0.000 1.131 38 M CB -0.074 32.441 32.600 -0.142 0.000 1.368 38 M HN 0.029 nan 8.290 nan 0.000 0.416 39 L N 0.077 121.250 121.223 -0.084 0.000 1.990 39 L HA -0.270 4.074 4.340 0.007 0.000 0.213 39 L C 2.708 179.548 176.870 -0.050 0.000 1.072 39 L CA 1.704 56.505 54.840 -0.066 0.000 0.755 39 L CB -0.490 41.537 42.059 -0.054 0.000 0.889 39 L HN 0.283 nan 8.230 nan 0.000 0.432 40 R N -0.857 119.616 120.500 -0.045 0.000 2.073 40 R HA -0.131 4.214 4.340 0.007 0.000 0.234 40 R C 2.365 178.643 176.300 -0.036 0.000 1.134 40 R CA 1.648 57.727 56.100 -0.035 0.000 0.952 40 R CB -0.617 29.664 30.300 -0.032 0.000 0.850 40 R HN 0.263 nan 8.270 nan 0.000 0.433 41 S N 1.107 116.781 115.700 -0.043 0.000 2.383 41 S HA -0.236 4.239 4.470 0.007 0.000 0.229 41 S C 1.945 176.522 174.600 -0.038 0.000 1.030 41 S CA 1.484 59.660 58.200 -0.040 0.000 1.002 41 S CB -0.180 62.991 63.200 -0.047 0.000 0.829 41 S HN 0.317 nan 8.310 nan 0.000 0.467 42 Q N 0.575 120.349 119.800 -0.044 0.000 2.230 42 Q HA 0.137 4.481 4.340 0.007 0.000 0.202 42 Q C 1.841 177.822 176.000 -0.033 0.000 0.963 42 Q CA 0.944 56.722 55.803 -0.041 0.000 0.866 42 Q CB -0.145 28.562 28.738 -0.051 0.000 0.931 42 Q HN 0.555 nan 8.270 nan 0.000 0.452 43 I N -0.067 120.485 120.570 -0.031 0.000 2.439 43 I HA -0.173 4.002 4.170 0.007 0.000 0.251 43 I C 2.169 178.273 176.117 -0.021 0.000 1.139 43 I CA 0.738 62.023 61.300 -0.025 0.000 1.438 43 I CB -0.385 37.601 38.000 -0.023 0.000 1.085 43 I HN 0.248 nan 8.210 nan 0.000 0.427 44 A N 1.270 124.076 122.820 -0.023 0.000 1.898 44 A HA -0.189 4.135 4.320 0.007 0.000 0.216 44 A C 2.227 179.800 177.584 -0.018 0.000 1.181 44 A CA 1.425 53.450 52.037 -0.019 0.000 0.620 44 A CB -0.399 18.589 19.000 -0.020 0.000 0.819 44 A HN 0.317 nan 8.150 nan 0.000 0.442 45 K N -1.101 119.287 120.400 -0.021 0.000 2.442 45 K HA 0.102 4.426 4.320 0.007 0.000 0.198 45 K C 0.979 177.569 176.600 -0.017 0.000 1.042 45 K CA 0.462 56.738 56.287 -0.019 0.000 0.958 45 K CB -0.313 32.174 32.500 -0.022 0.000 0.766 45 K HN 0.715 nan 8.250 nan 0.000 0.474 46 G N 2.227 111.016 108.800 -0.017 0.000 2.246 46 G HA2 -0.244 3.720 3.960 0.007 0.000 0.273 46 G HA3 -0.244 3.720 3.960 0.007 0.000 0.273 46 G C -0.029 174.861 174.900 -0.016 0.000 1.055 46 G CA 0.334 45.425 45.100 -0.015 0.000 0.851 46 G HN 0.254 nan 8.290 nan 0.000 0.500 47 T N -0.605 113.938 114.554 -0.019 0.000 2.899 47 T HA 0.392 4.746 4.350 0.007 0.000 0.284 47 T C 1.476 176.164 174.700 -0.019 0.000 1.004 47 T CA 0.353 62.441 62.100 -0.020 0.000 1.043 47 T CB 1.758 70.611 68.868 -0.025 0.000 1.013 47 T HN 0.401 nan 8.240 nan 0.000 0.518 48 Q N 1.011 120.800 119.800 -0.018 0.000 2.096 48 Q HA -0.106 4.238 4.340 0.007 0.000 0.204 48 Q C 1.869 177.857 176.000 -0.020 0.000 0.982 48 Q CA 1.559 57.352 55.803 -0.017 0.000 0.850 48 Q CB -0.237 28.492 28.738 -0.015 0.000 0.901 48 Q HN 0.686 nan 8.270 nan 0.000 0.422 49 L N -0.394 120.814 121.223 -0.025 0.000 2.056 49 L HA -0.068 4.276 4.340 0.007 0.000 0.207 49 L C 2.483 179.335 176.870 -0.030 0.000 1.078 49 L CA 0.992 55.815 54.840 -0.030 0.000 0.749 49 L CB -0.792 41.244 42.059 -0.038 0.000 0.901 49 L HN 0.442 nan 8.230 nan 0.000 0.433 50 G N 0.038 108.820 108.800 -0.031 0.000 2.421 50 G HA2 -0.256 3.709 3.960 0.007 0.000 0.216 50 G HA3 -0.256 3.709 3.960 0.007 0.000 0.216 50 G C 1.524 176.410 174.900 -0.023 0.000 1.171 50 G CA 0.494 45.576 45.100 -0.030 0.000 0.775 50 G HN 0.116 nan 8.290 nan 0.000 0.543 51 L N 0.633 121.844 121.223 -0.020 0.000 2.056 51 L HA 0.052 4.397 4.340 0.007 0.000 0.207 51 L C 2.779 179.640 176.870 -0.014 0.000 1.078 51 L CA 1.547 56.377 54.840 -0.016 0.000 0.749 51 L CB -0.658 41.393 42.059 -0.013 0.000 0.901 51 L HN 0.339 nan 8.230 nan 0.000 0.433 52 E N -1.021 119.170 120.200 -0.015 0.000 2.110 52 E HA -0.212 4.143 4.350 0.007 0.000 0.193 52 E C 2.202 178.794 176.600 -0.014 0.000 0.988 52 E CA 1.085 57.476 56.400 -0.014 0.000 0.804 52 E CB -0.191 29.500 29.700 -0.014 0.000 0.745 52 E HN 0.534 nan 8.360 nan 0.000 0.458 53 A N 1.863 124.672 122.820 -0.018 0.000 1.873 53 A HA -0.226 4.098 4.320 0.007 0.000 0.215 53 A C 2.071 179.646 177.584 -0.015 0.000 1.186 53 A CA 1.657 53.683 52.037 -0.019 0.000 0.616 53 A CB -0.425 18.558 19.000 -0.027 0.000 0.823 53 A HN 0.091 nan 8.150 nan 0.000 0.442 54 K N -0.310 120.081 120.400 -0.016 0.000 2.034 54 K HA -0.247 4.077 4.320 0.007 0.000 0.214 54 K C 1.954 178.549 176.600 -0.009 0.000 1.051 54 K CA 1.918 58.197 56.287 -0.013 0.000 0.931 54 K CB -0.152 32.340 32.500 -0.013 0.000 0.715 54 K HN 0.230 nan 8.250 nan 0.000 0.446 55 K N 0.454 120.849 120.400 -0.009 0.000 2.097 55 K HA -0.145 4.180 4.320 0.007 0.000 0.206 55 K C 2.110 178.707 176.600 -0.005 0.000 1.049 55 K CA 1.005 57.288 56.287 -0.007 0.000 0.933 55 K CB -0.304 32.192 32.500 -0.006 0.000 0.717 55 K HN 0.301 nan 8.250 nan 0.000 0.442 56 I N 0.193 120.760 120.570 -0.005 0.000 3.059 56 I HA -0.030 4.144 4.170 0.007 0.000 0.270 56 I C 1.980 178.096 176.117 -0.002 0.000 1.238 56 I CA 0.779 62.077 61.300 -0.003 0.000 1.478 56 I CB 0.044 38.042 38.000 -0.003 0.000 1.097 56 I HN 0.050 nan 8.210 nan 0.000 0.455 57 M N 0.268 119.866 119.600 -0.004 0.000 2.384 57 M HA -0.015 4.470 4.480 0.007 0.000 0.258 57 M C 0.809 177.108 176.300 -0.002 0.000 1.130 57 M CA 1.165 56.463 55.300 -0.003 0.000 1.187 57 M CB -0.143 32.454 32.600 -0.005 0.000 1.307 57 M HN 0.316 nan 8.290 nan 0.000 0.468 58 D N 0.202 120.600 120.400 -0.004 0.000 2.644 58 D HA -0.111 4.533 4.640 0.007 0.000 0.252 58 D C 0.504 176.803 176.300 -0.002 0.000 1.254 58 D CA 0.433 54.431 54.000 -0.003 0.000 0.884 58 D CB -0.115 40.682 40.800 -0.004 0.000 1.034 58 D HN 0.348 nan 8.370 nan 0.000 0.473 59 Q N -0.651 119.148 119.800 -0.001 0.000 2.057 59 Q HA 0.328 4.672 4.340 0.007 0.000 0.216 59 Q C 1.089 177.089 176.000 0.001 0.000 0.788 59 Q CA 0.398 56.201 55.803 -0.000 0.000 1.053 59 Q CB 0.390 29.127 28.738 -0.001 0.000 1.210 59 Q HN 0.259 nan 8.270 nan 0.000 0.455 60 G N -1.101 107.700 108.800 0.002 0.000 2.143 60 G HA2 -0.212 3.752 3.960 0.007 0.000 0.249 60 G HA3 -0.212 3.752 3.960 0.007 0.000 0.249 60 G C 0.275 175.177 174.900 0.004 0.000 0.981 60 G CA 0.044 45.146 45.100 0.003 0.000 0.665 60 G HN 0.639 nan 8.290 nan 0.000 0.528 61 G N -1.218 107.584 108.800 0.003 0.000 2.932 61 G HA2 0.804 4.768 3.960 0.007 0.000 0.283 61 G HA3 0.804 4.768 3.960 0.007 0.000 0.283 61 G C -0.411 174.492 174.900 0.006 0.000 1.336 61 G CA -1.097 44.006 45.100 0.005 0.000 1.056 61 G HN 0.623 nan 8.290 nan 0.000 0.522 62 L N -0.120 121.108 121.223 0.008 0.000 2.334 62 L HA 0.601 4.945 4.340 0.007 0.000 0.272 62 L C 0.537 177.414 176.870 0.011 0.000 1.020 62 L CA -1.181 53.667 54.840 0.012 0.000 0.812 62 L CB 1.927 43.997 42.059 0.018 0.000 1.264 62 L HN 0.432 nan 8.230 nan 0.000 0.439 63 V N -0.140 119.781 119.914 0.012 0.000 2.649 63 V HA 0.392 4.516 4.120 0.007 0.000 0.292 63 V C 0.395 176.499 176.094 0.017 0.000 1.055 63 V CA -0.404 61.900 62.300 0.007 0.000 1.023 63 V CB 1.431 33.251 31.823 -0.005 0.000 0.992 63 V HN 0.811 nan 8.190 nan 0.000 0.480 64 S N 4.189 119.896 115.700 0.012 0.000 2.573 64 S HA 0.062 4.536 4.470 0.007 0.000 0.277 64 S C 0.731 175.352 174.600 0.036 0.000 1.346 64 S CA 0.032 58.243 58.200 0.019 0.000 1.034 64 S CB 0.653 63.858 63.200 0.010 0.000 0.879 64 S HN 0.948 nan 8.310 nan 0.000 0.528 65 D N 2.105 122.535 120.400 0.050 0.000 2.116 65 D HA -0.142 4.502 4.640 0.007 0.000 0.193 65 D C 1.228 177.576 176.300 0.080 0.000 0.998 65 D CA 1.649 55.703 54.000 0.090 0.000 0.836 65 D CB -0.424 40.412 40.800 0.061 0.000 0.951 65 D HN 0.643 nan 8.370 nan 0.000 0.449 66 D N -0.366 120.057 120.400 0.040 0.000 2.224 66 D HA -0.007 4.637 4.640 0.007 0.000 0.205 66 D C 2.065 178.362 176.300 -0.004 0.000 0.965 66 D CA 0.235 54.248 54.000 0.021 0.000 0.852 66 D CB 0.029 40.837 40.800 0.013 0.000 0.947 66 D HN 0.209 nan 8.370 nan 0.000 0.494 67 I N 0.298 120.862 120.570 -0.010 0.000 2.315 67 I HA -0.221 3.953 4.170 0.007 0.000 0.248 67 I C 1.946 178.024 176.117 -0.066 0.000 1.117 67 I CA 0.642 61.923 61.300 -0.031 0.000 1.404 67 I CB -0.033 37.952 38.000 -0.025 0.000 1.071 67 I HN 0.069 nan 8.210 nan 0.000 0.419 68 M N -0.127 119.430 119.600 -0.072 0.000 2.067 68 M HA -0.145 4.339 4.480 0.007 0.000 0.260 68 M C 2.474 178.626 176.300 -0.246 0.000 1.069 68 M CA 1.624 56.809 55.300 -0.190 0.000 1.117 68 M CB -1.213 31.274 32.600 -0.190 0.000 1.334 68 M HN 0.080 nan 8.290 nan 0.000 0.407 69 V N 1.022 120.868 119.914 -0.114 0.000 2.594 69 V HA -0.219 3.905 4.120 0.007 0.000 0.253 69 V C 2.202 178.250 176.094 -0.077 0.000 1.069 69 V CA 1.338 63.597 62.300 -0.067 0.000 1.082 69 V CB -0.879 30.976 31.823 0.053 0.000 0.680 69 V HN 0.475 nan 8.190 nan 0.000 0.469 70 N N -0.404 118.255 118.700 -0.068 0.000 2.300 70 N HA 0.006 4.750 4.740 0.007 0.000 0.179 70 N C 1.817 177.277 175.510 -0.083 0.000 1.016 70 N CA 1.161 54.175 53.050 -0.059 0.000 0.876 70 N CB -0.052 38.411 38.487 -0.041 0.000 0.979 70 N HN 0.439 nan 8.380 nan 0.000 0.432 71 M N 0.371 119.903 119.600 -0.114 0.000 2.156 71 M HA -0.031 4.453 4.480 0.007 0.000 0.264 71 M C 1.871 178.076 176.300 -0.160 0.000 1.067 71 M CA 0.899 56.122 55.300 -0.128 0.000 1.131 71 M CB -0.042 32.471 32.600 -0.146 0.000 1.368 71 M HN 0.022 nan 8.290 nan 0.000 0.416 72 I N 0.626 121.068 120.570 -0.213 0.000 2.163 72 I HA -0.329 3.845 4.170 0.007 0.000 0.243 72 I C 2.374 178.378 176.117 -0.189 0.000 1.085 72 I CA 1.646 62.796 61.300 -0.249 0.000 1.347 72 I CB -1.257 36.570 38.000 -0.288 0.000 1.044 72 I HN 0.395 nan 8.210 nan 0.000 0.408 73 K N 1.077 121.397 120.400 -0.134 0.000 2.063 73 K HA -0.281 4.043 4.320 0.007 0.000 0.208 73 K C 1.880 178.435 176.600 -0.075 0.000 1.048 73 K CA 2.301 58.536 56.287 -0.088 0.000 0.928 73 K CB -0.185 32.282 32.500 -0.055 0.000 0.713 73 K HN 0.222 nan 8.250 nan 0.000 0.442 74 D N 0.506 120.860 120.400 -0.076 0.000 2.123 74 D HA -0.192 4.452 4.640 0.007 0.000 0.196 74 D C 1.706 177.967 176.300 -0.064 0.000 0.992 74 D CA 1.362 55.326 54.000 -0.061 0.000 0.833 74 D CB 0.037 40.801 40.800 -0.062 0.000 0.954 74 D HN 0.216 nan 8.370 nan 0.000 0.455 75 E N 0.164 120.311 120.200 -0.090 0.000 2.031 75 E HA -0.123 4.232 4.350 0.007 0.000 0.193 75 E C 2.498 179.056 176.600 -0.070 0.000 0.994 75 E CA 0.553 56.900 56.400 -0.088 0.000 0.800 75 E CB -0.497 29.126 29.700 -0.128 0.000 0.752 75 E HN 0.436 nan 8.360 nan 0.000 0.447 76 L N 0.616 121.783 121.223 -0.094 0.000 2.012 76 L HA -0.187 4.157 4.340 0.007 0.000 0.210 76 L C 2.483 179.347 176.870 -0.010 0.000 1.073 76 L CA 1.702 56.513 54.840 -0.050 0.000 0.748 76 L CB -0.997 41.026 42.059 -0.060 0.000 0.891 76 L HN 0.114 nan 8.230 nan 0.000 0.431 77 T N -0.916 113.626 114.554 -0.020 0.000 2.915 77 T HA -0.120 4.234 4.350 0.007 0.000 0.269 77 T C 1.431 176.129 174.700 -0.004 0.000 1.071 77 T CA 1.629 63.725 62.100 -0.007 0.000 1.132 77 T CB -0.181 68.680 68.868 -0.011 0.000 0.878 77 T HN 0.414 nan 8.240 nan 0.000 0.479 78 N N -0.273 118.420 118.700 -0.011 0.000 2.360 78 N HA 0.098 4.842 4.740 0.007 0.000 0.211 78 N C 0.251 175.760 175.510 -0.003 0.000 1.147 78 N CA -0.239 52.807 53.050 -0.007 0.000 0.866 78 N CB 0.350 38.829 38.487 -0.014 0.000 1.206 78 N HN 0.054 nan 8.380 nan 0.000 0.478 79 N N 2.069 120.765 118.700 -0.006 0.000 2.454 79 N HA 0.013 4.758 4.740 0.007 0.000 0.260 79 N C -1.876 173.646 175.510 0.020 0.000 1.218 79 N CA -0.984 52.068 53.050 0.002 0.000 0.904 79 N CB 1.149 39.635 38.487 -0.002 0.000 1.065 79 N HN 0.008 nan 8.380 nan 0.000 0.462 80 P HA -0.046 nan 4.420 nan 0.000 0.216 80 P C 0.609 177.938 177.300 0.048 0.000 1.153 80 P CA 1.402 64.520 63.100 0.030 0.000 0.848 80 P CB 0.108 31.823 31.700 0.025 0.000 0.787 81 A N -1.378 121.477 122.820 0.057 0.000 2.168 81 A HA -0.115 4.209 4.320 0.007 0.000 0.215 81 A C 1.924 179.572 177.584 0.107 0.000 1.152 81 A CA 0.860 52.948 52.037 0.085 0.000 0.716 81 A CB -1.652 17.404 19.000 0.093 0.000 0.794 81 A HN 0.225 nan 8.150 nan 0.000 0.465 82 C N -0.561 118.796 119.300 0.096 0.000 2.546 82 C HA 0.118 4.583 4.460 0.007 0.000 0.275 82 C C 2.115 177.182 174.990 0.129 0.000 1.393 82 C CA 0.660 59.756 59.018 0.129 0.000 1.703 82 C CB -1.548 26.242 27.740 0.084 0.000 1.710 82 C HN 0.560 nan 8.230 nan 0.000 0.581 83 K N 1.081 121.540 120.400 0.098 0.000 2.393 83 K HA 0.099 4.423 4.320 0.007 0.000 0.193 83 K C 0.682 177.332 176.600 0.083 0.000 1.026 83 K CA 0.519 56.855 56.287 0.082 0.000 1.064 83 K CB 0.075 32.611 32.500 0.059 0.000 0.833 83 K HN 0.497 nan 8.250 nan 0.000 0.521 84 N N 0.669 119.429 118.700 0.100 0.000 2.467 84 N HA 0.148 4.892 4.740 0.007 0.000 0.278 84 N C -0.088 175.466 175.510 0.073 0.000 1.306 84 N CA 0.356 53.466 53.050 0.099 0.000 0.905 84 N CB 1.371 39.944 38.487 0.144 0.000 1.236 84 N HN 0.201 nan 8.380 nan 0.000 0.509 85 G N 1.543 110.379 108.800 0.059 0.000 2.760 85 G HA2 -0.191 3.773 3.960 0.007 0.000 0.246 85 G HA3 -0.191 3.773 3.960 0.007 0.000 0.246 85 G C -0.730 174.209 174.900 0.063 0.000 1.359 85 G CA -0.385 44.687 45.100 -0.046 0.000 0.861 85 G HN 0.330 nan 8.290 nan 0.000 0.541 86 F N -2.904 117.045 119.950 -0.002 0.000 2.715 86 F HA 0.856 5.386 4.527 0.005 0.000 0.318 86 F C -0.513 175.293 175.800 0.010 0.000 1.141 86 F CA -1.797 56.216 58.000 0.021 0.000 0.950 86 F CB 1.349 40.363 39.000 0.023 0.000 1.374 86 F HN 0.535 nan 8.300 nan 0.000 0.477 87 I N 2.897 123.669 120.570 0.338 0.000 2.521 87 I HA 0.271 4.446 4.170 0.007 0.000 0.277 87 I C -1.395 174.938 176.117 0.361 0.000 1.054 87 I CA -0.620 60.825 61.300 0.242 0.000 1.117 87 I CB 1.573 39.680 38.000 0.178 0.000 1.217 87 I HN 0.483 nan 8.210 nan 0.000 0.469 88 L N 8.464 129.936 121.223 0.415 0.000 2.313 88 L HA 0.475 4.819 4.340 0.007 0.000 0.282 88 L C -0.446 176.562 176.870 0.230 0.000 1.092 88 L CA 0.054 55.078 54.840 0.306 0.000 0.831 88 L CB 1.037 43.310 42.059 0.356 0.000 1.159 88 L HN 0.257 nan 8.230 nan 0.000 0.442 89 V N 4.768 124.804 119.914 0.203 0.000 2.495 89 V HA 0.643 4.767 4.120 0.007 0.000 0.298 89 V C 0.868 177.068 176.094 0.178 0.000 1.031 89 V CA -0.059 62.354 62.300 0.188 0.000 0.871 89 V CB 1.127 33.087 31.823 0.229 0.000 0.988 89 V HN 0.936 nan 8.190 nan 0.000 0.432 90 G N 3.675 112.581 108.800 0.177 0.000 2.176 90 G HA2 -0.268 3.697 3.960 0.007 0.000 0.252 90 G HA3 -0.268 3.697 3.960 0.007 0.000 0.252 90 G C -0.496 174.570 174.900 0.277 0.000 1.024 90 G CA 0.780 45.991 45.100 0.185 0.000 0.755 90 G HN 1.022 nan 8.290 nan 0.000 0.507 91 F N 0.488 120.482 119.950 0.072 0.000 2.654 91 F HA 0.561 5.092 4.527 0.007 0.000 0.314 91 F C -2.436 173.420 175.800 0.095 0.000 1.116 91 F CA -1.462 56.574 58.000 0.061 0.000 1.017 91 F CB 1.945 40.962 39.000 0.028 0.000 1.285 91 F HN -0.013 nan 8.300 nan 0.000 0.448 92 P HA 0.397 nan 4.420 nan 0.000 0.279 92 P C -0.777 176.267 177.300 -0.427 0.000 1.282 92 P CA -0.195 62.296 63.100 -1.015 0.000 0.788 92 P CB 1.349 32.599 31.700 -0.750 0.000 1.139 93 R N -1.632 118.627 120.500 -0.401 0.000 2.539 93 R HA 0.203 4.547 4.340 0.007 0.000 0.342 93 R C 0.308 176.512 176.300 -0.160 0.000 0.941 93 R CA 0.056 56.053 56.100 -0.172 0.000 1.146 93 R CB 0.611 30.872 30.300 -0.065 0.000 1.541 93 R HN 0.642 nan 8.270 nan 0.000 0.525 94 T N -3.364 111.056 114.554 -0.224 0.000 2.864 94 T HA 0.343 4.698 4.350 0.007 0.000 0.299 94 T C 0.936 175.480 174.700 -0.259 0.000 1.166 94 T CA -0.878 61.112 62.100 -0.183 0.000 1.007 94 T CB 1.589 70.381 68.868 -0.127 0.000 1.219 94 T HN -0.254 nan 8.240 nan 0.000 0.506 95 I N 1.746 122.180 120.570 -0.226 0.000 2.113 95 I HA 0.004 4.178 4.170 0.007 0.000 0.238 95 I C -0.302 175.621 176.117 -0.324 0.000 1.070 95 I CA 0.923 62.041 61.300 -0.305 0.000 1.332 95 I CB -1.988 35.913 38.000 -0.165 0.000 1.044 95 I HN 0.643 nan 8.210 nan 0.000 0.402 96 P HA -0.200 nan 4.420 nan 0.000 0.217 96 P C 1.501 178.709 177.300 -0.153 0.000 1.148 96 P CA 1.621 64.639 63.100 -0.137 0.000 0.828 96 P CB -0.130 31.524 31.700 -0.077 0.000 0.783 97 Q N -0.268 119.411 119.800 -0.200 0.000 2.083 97 Q HA -0.036 4.308 4.340 0.007 0.000 0.198 97 Q C 2.469 178.294 176.000 -0.292 0.000 0.969 97 Q CA 1.494 57.174 55.803 -0.206 0.000 0.838 97 Q CB -0.596 27.936 28.738 -0.343 0.000 0.900 97 Q HN 0.208 nan 8.270 nan 0.000 0.436 98 A N 1.063 123.602 122.820 -0.468 0.000 1.930 98 A HA -0.234 4.090 4.320 0.007 0.000 0.217 98 A C 1.871 179.157 177.584 -0.496 0.000 1.175 98 A CA 1.528 53.209 52.037 -0.595 0.000 0.627 98 A CB -0.376 17.914 19.000 -1.183 0.000 0.815 98 A HN 0.340 nan 8.150 nan 0.000 0.443 99 E N -0.026 119.904 120.200 -0.449 0.000 2.031 99 E HA -0.175 4.180 4.350 0.007 0.000 0.193 99 E C 1.951 178.543 176.600 -0.013 0.000 0.994 99 E CA 1.600 57.913 56.400 -0.145 0.000 0.800 99 E CB -0.072 29.571 29.700 -0.096 0.000 0.752 99 E HN 0.595 nan 8.360 nan 0.000 0.447 100 K N -0.018 120.369 120.400 -0.022 0.000 2.211 100 K HA -0.120 4.204 4.320 0.007 0.000 0.203 100 K C 2.087 178.727 176.600 0.066 0.000 1.050 100 K CA 0.551 56.856 56.287 0.030 0.000 0.945 100 K CB -0.034 32.485 32.500 0.032 0.000 0.732 100 K HN 0.114 nan 8.250 nan 0.000 0.451 101 L N 1.585 122.858 121.223 0.083 0.000 2.027 101 L HA -0.139 4.205 4.340 0.007 0.000 0.206 101 L C 1.570 178.526 176.870 0.142 0.000 1.074 101 L CA 1.917 56.844 54.840 0.144 0.000 0.745 101 L CB -0.301 41.881 42.059 0.206 0.000 0.898 101 L HN 0.053 nan 8.230 nan 0.000 0.433 102 D N -0.925 119.565 120.400 0.150 0.000 2.117 102 D HA -0.212 4.432 4.640 0.007 0.000 0.197 102 D C 2.111 178.490 176.300 0.133 0.000 0.987 102 D CA 1.076 55.186 54.000 0.183 0.000 0.829 102 D CB 0.020 40.973 40.800 0.254 0.000 0.961 102 D HN 0.343 nan 8.370 nan 0.000 0.460 103 Q N 0.172 120.035 119.800 0.106 0.000 2.226 103 Q HA -0.123 4.221 4.340 0.007 0.000 0.204 103 Q C 1.961 178.001 176.000 0.068 0.000 0.975 103 Q CA 1.284 57.134 55.803 0.078 0.000 0.866 103 Q CB -0.170 28.605 28.738 0.062 0.000 0.915 103 Q HN 0.395 nan 8.270 nan 0.000 0.440 104 M N -2.382 117.261 119.600 0.071 0.000 2.466 104 M HA 0.159 4.644 4.480 0.007 0.000 0.265 104 M C 1.269 177.608 176.300 0.065 0.000 1.122 104 M CA 1.332 56.666 55.300 0.056 0.000 1.157 104 M CB -0.302 32.324 32.600 0.043 0.000 1.352 104 M HN 0.117 nan 8.290 nan 0.000 0.464 105 L N 0.317 121.595 121.223 0.092 0.000 2.141 105 L HA -0.074 4.271 4.340 0.007 0.000 0.209 105 L C 2.656 179.584 176.870 0.097 0.000 1.094 105 L CA 1.375 56.281 54.840 0.110 0.000 0.763 105 L CB -0.777 41.382 42.059 0.166 0.000 0.908 105 L HN 0.464 nan 8.230 nan 0.000 0.437 106 K N 0.256 120.710 120.400 0.090 0.000 2.009 106 K HA -0.221 4.103 4.320 0.007 0.000 0.210 106 K C 2.051 178.685 176.600 0.058 0.000 1.049 106 K CA 1.551 57.882 56.287 0.074 0.000 0.929 106 K CB 0.033 32.575 32.500 0.069 0.000 0.714 106 K HN 0.187 nan 8.250 nan 0.000 0.440 107 E N 0.545 120.776 120.200 0.051 0.000 2.048 107 E HA -0.283 4.072 4.350 0.007 0.000 0.202 107 E C 2.143 178.767 176.600 0.040 0.000 1.021 107 E CA 1.595 58.018 56.400 0.040 0.000 0.825 107 E CB -0.333 29.387 29.700 0.034 0.000 0.756 107 E HN 0.385 nan 8.360 nan 0.000 0.454 108 Q N -0.296 119.532 119.800 0.046 0.000 2.364 108 Q HA -0.061 4.283 4.340 0.007 0.000 0.209 108 Q C 0.829 176.861 176.000 0.053 0.000 0.977 108 Q CA 1.210 57.041 55.803 0.047 0.000 0.885 108 Q CB -0.245 28.525 28.738 0.054 0.000 0.941 108 Q HN 0.496 nan 8.270 nan 0.000 0.464 109 G N -0.110 108.724 108.800 0.057 0.000 2.198 109 G HA2 -0.265 3.699 3.960 0.007 0.000 0.257 109 G HA3 -0.265 3.699 3.960 0.007 0.000 0.257 109 G C 0.050 174.988 174.900 0.064 0.000 1.042 109 G CA 0.596 45.729 45.100 0.054 0.000 0.791 109 G HN 0.552 nan 8.290 nan 0.000 0.502 110 T N -1.705 112.901 114.554 0.087 0.000 3.418 110 T HA 0.602 4.957 4.350 0.007 0.000 0.315 110 T C -2.257 172.525 174.700 0.136 0.000 1.447 110 T CA -1.389 60.775 62.100 0.107 0.000 1.641 110 T CB 2.413 71.369 68.868 0.147 0.000 0.904 110 T HN 0.133 nan 8.240 nan 0.000 0.640 111 P HA 0.243 nan 4.420 nan 0.000 0.269 111 P C 0.251 177.608 177.300 0.095 0.000 1.215 111 P CA -0.668 62.501 63.100 0.115 0.000 0.780 111 P CB 0.652 32.403 31.700 0.085 0.000 0.898 112 L N 2.094 123.400 121.223 0.137 0.000 2.485 112 L HA 0.005 4.349 4.340 0.007 0.000 0.275 112 L C 1.504 178.382 176.870 0.013 0.000 1.207 112 L CA 0.639 55.524 54.840 0.076 0.000 0.855 112 L CB 0.060 42.211 42.059 0.154 0.000 1.114 112 L HN 0.535 nan 8.230 nan 0.000 0.485 113 E N 1.242 121.398 120.200 -0.073 0.000 2.290 113 E HA 0.146 4.501 4.350 0.007 0.000 0.197 113 E C -0.208 176.348 176.600 -0.073 0.000 0.948 113 E CA 0.303 56.658 56.400 -0.075 0.000 0.895 113 E CB 0.697 30.319 29.700 -0.131 0.000 0.865 113 E HN 0.339 nan 8.360 nan 0.000 0.486 114 K N -0.111 120.224 120.400 -0.108 0.000 2.551 114 K HA 0.580 4.904 4.320 0.007 0.000 0.269 114 K C -1.618 174.887 176.600 -0.158 0.000 0.949 114 K CA -0.705 55.513 56.287 -0.115 0.000 0.849 114 K CB 2.281 34.694 32.500 -0.145 0.000 1.411 114 K HN -0.047 nan 8.250 nan 0.000 0.432 115 A N 3.281 125.996 122.820 -0.175 0.000 2.586 115 A HA 0.436 4.760 4.320 0.007 0.000 0.320 115 A C -0.441 177.019 177.584 -0.207 0.000 1.281 115 A CA -0.651 51.225 52.037 -0.267 0.000 0.775 115 A CB 0.046 18.793 19.000 -0.421 0.000 1.122 115 A HN 0.447 nan 8.150 nan 0.000 0.470 116 I N 2.056 122.520 120.570 -0.176 0.000 2.363 116 I HA 0.149 4.323 4.170 0.007 0.000 0.292 116 I C 0.584 176.636 176.117 -0.107 0.000 1.075 116 I CA 0.437 61.627 61.300 -0.184 0.000 1.333 116 I CB 0.550 38.479 38.000 -0.118 0.000 1.415 116 I HN 0.704 nan 8.210 nan 0.000 0.502 117 E N 7.727 127.838 120.200 -0.148 0.000 2.081 117 E HA 0.321 4.675 4.350 0.007 0.000 0.276 117 E C -0.919 175.703 176.600 0.038 0.000 0.950 117 E CA -0.670 55.764 56.400 0.056 0.000 0.776 117 E CB 0.985 30.875 29.700 0.317 0.000 1.094 117 E HN 0.504 nan 8.360 nan 0.000 0.402 118 L N 4.580 125.837 121.223 0.056 0.000 2.369 118 L HA 0.231 4.575 4.340 0.007 0.000 0.279 118 L C 0.211 177.124 176.870 0.071 0.000 1.108 118 L CA 0.064 54.925 54.840 0.034 0.000 0.852 118 L CB 0.313 42.380 42.059 0.013 0.000 1.169 118 L HN 0.321 nan 8.230 nan 0.000 0.452 119 K N 2.855 123.294 120.400 0.065 0.000 2.206 119 K HA 0.685 5.009 4.320 0.007 0.000 0.264 119 K C -1.074 175.556 176.600 0.050 0.000 0.967 119 K CA -0.364 55.979 56.287 0.094 0.000 0.844 119 K CB 2.168 34.735 32.500 0.111 0.000 1.099 119 K HN 0.312 nan 8.250 nan 0.000 0.441 120 V N 2.812 122.761 119.914 0.058 0.000 2.950 120 V HA 0.235 4.360 4.120 0.007 0.000 0.295 120 V C -1.723 174.402 176.094 0.051 0.000 1.297 120 V CA -0.890 61.424 62.300 0.023 0.000 0.962 120 V CB 1.992 33.801 31.823 -0.023 0.000 1.081 120 V HN 0.778 nan 8.190 nan 0.000 0.432 121 D N 4.591 125.013 120.400 0.036 0.000 2.425 121 D HA 0.117 4.761 4.640 0.007 0.000 0.247 121 D C 0.616 176.950 176.300 0.057 0.000 1.147 121 D CA 0.163 54.194 54.000 0.051 0.000 0.879 121 D CB 1.641 42.459 40.800 0.030 0.000 1.179 121 D HN 0.673 nan 8.370 nan 0.000 0.456 122 D N 2.485 122.943 120.400 0.097 0.000 2.170 122 D HA -0.206 4.438 4.640 0.007 0.000 0.193 122 D C 1.533 177.868 176.300 0.058 0.000 1.004 122 D CA 1.455 55.513 54.000 0.097 0.000 0.860 122 D CB 0.118 41.004 40.800 0.143 0.000 0.931 122 D HN 0.486 nan 8.370 nan 0.000 0.448 123 E N 0.174 120.404 120.200 0.049 0.000 2.209 123 E HA -0.112 4.242 4.350 0.007 0.000 0.196 123 E C 2.103 178.724 176.600 0.034 0.000 0.993 123 E CA 0.217 56.642 56.400 0.040 0.000 0.819 123 E CB -0.232 29.489 29.700 0.035 0.000 0.745 123 E HN 0.313 nan 8.360 nan 0.000 0.477 124 L N -0.217 121.018 121.223 0.020 0.000 2.209 124 L HA -0.012 4.333 4.340 0.007 0.000 0.207 124 L C 1.779 178.649 176.870 -0.001 0.000 1.094 124 L CA 0.651 55.489 54.840 -0.002 0.000 0.790 124 L CB 0.094 42.131 42.059 -0.037 0.000 0.932 124 L HN 0.154 nan 8.230 nan 0.000 0.447 125 L N -0.697 120.530 121.223 0.006 0.000 2.044 125 L HA -0.133 4.212 4.340 0.007 0.000 0.205 125 L C 2.442 179.334 176.870 0.038 0.000 1.075 125 L CA 1.228 56.073 54.840 0.008 0.000 0.747 125 L CB -0.663 41.393 42.059 -0.005 0.000 0.903 125 L HN 0.276 nan 8.230 nan 0.000 0.435 126 V N -3.331 116.609 119.914 0.043 0.000 3.305 126 V HA 0.058 4.182 4.120 0.007 0.000 0.269 126 V C 2.031 178.166 176.094 0.069 0.000 1.157 126 V CA 1.266 63.597 62.300 0.052 0.000 1.157 126 V CB -0.693 31.159 31.823 0.047 0.000 0.772 126 V HN 0.298 nan 8.190 nan 0.000 0.498 127 A N 1.882 124.750 122.820 0.081 0.000 1.993 127 A HA 0.166 4.490 4.320 0.007 0.000 0.207 127 A C 2.356 180.047 177.584 0.178 0.000 1.224 127 A CA 0.760 52.863 52.037 0.110 0.000 0.749 127 A CB -0.254 18.807 19.000 0.101 0.000 0.884 127 A HN 0.635 nan 8.150 nan 0.000 0.467 128 R N -0.747 119.860 120.500 0.179 0.000 2.200 128 R HA 0.139 4.483 4.340 0.007 0.000 0.208 128 R C 1.395 177.915 176.300 0.367 0.000 1.033 128 R CA 1.120 57.404 56.100 0.307 0.000 1.000 128 R CB -0.442 29.913 30.300 0.092 0.000 0.906 128 R HN 0.254 nan 8.270 nan 0.000 0.462 129 I N 1.726 122.411 120.570 0.191 0.000 2.676 129 I HA -0.107 4.067 4.170 0.007 0.000 0.259 129 I C 1.189 177.367 176.117 0.101 0.000 1.194 129 I CA 1.269 62.649 61.300 0.134 0.000 1.473 129 I CB -0.080 37.964 38.000 0.073 0.000 1.096 129 I HN 0.224 nan 8.210 nan 0.000 0.443 130 T N -0.308 114.313 114.554 0.113 0.000 2.803 130 T HA -0.084 4.270 4.350 0.007 0.000 0.269 130 T C 1.434 176.136 174.700 0.003 0.000 1.052 130 T CA 1.378 63.515 62.100 0.063 0.000 1.136 130 T CB -0.505 68.411 68.868 0.080 0.000 0.864 130 T HN 0.506 nan 8.240 nan 0.000 0.467 131 G N 1.105 109.876 108.800 -0.049 0.000 4.222 131 G HA2 0.351 4.315 3.960 0.007 0.000 0.301 131 G HA3 0.351 4.315 3.960 0.007 0.000 0.301 131 G C 0.014 174.558 174.900 -0.594 0.000 1.171 131 G CA -0.676 44.242 45.100 -0.303 0.000 0.937 131 G HN 0.348 nan 8.290 nan 0.000 0.557 132 R N 0.486 120.819 120.500 -0.278 0.000 2.459 132 R HA 0.676 5.020 4.340 0.007 0.000 0.281 132 R C -1.004 175.262 176.300 -0.057 0.000 1.050 132 R CA -0.423 55.590 56.100 -0.145 0.000 1.055 132 R CB 0.650 30.957 30.300 0.012 0.000 1.045 132 R HN 0.089 nan 8.270 nan 0.000 0.495 133 L N 5.054 126.292 121.223 0.024 0.000 2.410 133 L HA 0.499 4.843 4.340 0.007 0.000 0.270 133 L C -1.030 175.940 176.870 0.167 0.000 0.983 133 L CA -1.007 53.873 54.840 0.067 0.000 0.822 133 L CB 2.068 44.150 42.059 0.038 0.000 1.285 133 L HN 0.596 nan 8.230 nan 0.000 0.409 134 I N 1.703 122.355 120.570 0.136 0.000 2.433 134 I HA 0.285 4.460 4.170 0.007 0.000 0.292 134 I C -0.095 176.152 176.117 0.216 0.000 1.001 134 I CA -0.535 60.868 61.300 0.172 0.000 1.119 134 I CB 1.441 39.501 38.000 0.099 0.000 1.289 134 I HN 0.440 nan 8.210 nan 0.000 0.438 135 H N 8.255 127.413 119.070 0.146 0.000 2.878 135 H HA 0.257 4.817 4.556 0.007 0.000 0.290 135 H C -2.107 173.260 175.328 0.065 0.000 1.065 135 H CA -2.379 53.734 56.048 0.108 0.000 1.477 135 H CB 1.085 30.936 29.762 0.147 0.000 1.484 135 H HN 0.307 nan 8.280 nan 0.000 0.504 136 P HA -0.118 nan 4.420 nan 0.000 0.218 136 P C 0.923 178.127 177.300 -0.160 0.000 1.149 136 P CA 1.856 64.942 63.100 -0.023 0.000 0.817 136 P CB 0.225 31.932 31.700 0.012 0.000 0.785 137 A N -0.191 122.372 122.820 -0.428 0.000 1.819 137 A HA -0.139 4.185 4.320 0.007 0.000 0.215 137 A C 2.343 179.723 177.584 -0.340 0.000 1.226 137 A CA 2.212 53.979 52.037 -0.450 0.000 0.608 137 A CB -1.518 17.091 19.000 -0.652 0.000 0.877 137 A HN 0.112 nan 8.150 nan 0.000 0.452 138 S N -1.289 114.147 115.700 -0.440 0.000 2.447 138 S HA 0.231 4.705 4.470 0.007 0.000 0.233 138 S C 1.556 176.133 174.600 -0.037 0.000 1.006 138 S CA 1.328 59.457 58.200 -0.119 0.000 0.957 138 S CB -0.283 62.943 63.200 0.044 0.000 0.773 138 S HN 1.855 nan 8.310 nan 0.000 0.507 139 G N 1.463 110.246 108.800 -0.030 0.000 2.162 139 G HA2 -0.300 3.665 3.960 0.007 0.000 0.260 139 G HA3 -0.300 3.665 3.960 0.007 0.000 0.260 139 G C 0.098 175.022 174.900 0.039 0.000 0.976 139 G CA -0.075 45.036 45.100 0.018 0.000 0.655 139 G HN 0.450 nan 8.290 nan 0.000 0.533 140 R N 1.273 121.815 120.500 0.070 0.000 2.421 140 R HA 0.399 4.743 4.340 0.007 0.000 0.305 140 R C 0.814 177.102 176.300 -0.020 0.000 1.039 140 R CA 0.845 56.938 56.100 -0.013 0.000 1.003 140 R CB 0.443 30.756 30.300 0.022 0.000 0.959 140 R HN 0.511 nan 8.270 nan 0.000 0.427 141 S N 2.777 118.389 115.700 -0.147 0.000 2.593 141 S HA 0.569 5.044 4.470 0.007 0.000 0.297 141 S C -0.916 173.536 174.600 -0.246 0.000 1.112 141 S CA -0.770 57.399 58.200 -0.052 0.000 1.043 141 S CB 1.193 64.388 63.200 -0.009 0.000 1.054 141 S HN 0.445 nan 8.310 nan 0.000 0.516 142 Y N -0.457 119.868 120.300 0.040 0.000 2.634 142 Y HA 0.579 5.133 4.550 0.008 0.000 0.340 142 Y C 0.075 176.023 175.900 0.079 0.000 1.058 142 Y CA -0.991 57.142 58.100 0.053 0.000 1.081 142 Y CB 1.470 39.942 38.460 0.020 0.000 1.295 142 Y HN 0.824 nan 8.280 nan 0.000 0.487 143 H N 1.500 120.702 119.070 0.220 0.000 2.667 143 H HA 0.246 4.806 4.556 0.007 0.000 0.353 143 H C 0.187 175.568 175.328 0.089 0.000 1.072 143 H CA -0.767 55.375 56.048 0.157 0.000 1.214 143 H CB 2.230 32.124 29.762 0.219 0.000 1.600 143 H HN 0.858 nan 8.280 nan 0.000 0.527 144 K N 3.857 124.188 120.400 -0.116 0.000 2.211 144 K HA -0.065 4.259 4.320 0.007 0.000 0.204 144 K C 0.587 177.208 176.600 0.035 0.000 1.047 144 K CA 1.458 57.727 56.287 -0.029 0.000 0.935 144 K CB 0.451 32.882 32.500 -0.115 0.000 0.728 144 K HN 0.312 nan 8.250 nan 0.000 0.452 145 I N -0.284 120.367 120.570 0.135 0.000 3.132 145 I HA 0.018 4.192 4.170 0.007 0.000 0.255 145 I C 1.814 177.769 176.117 -0.269 0.000 1.118 145 I CA 0.427 61.582 61.300 -0.241 0.000 1.463 145 I CB -0.769 36.782 38.000 -0.749 0.000 1.356 145 I HN -0.009 nan 8.210 nan 0.000 0.463 146 F N 1.080 121.067 119.950 0.063 0.000 2.456 146 F HA 0.076 4.607 4.527 0.007 0.000 0.298 146 F C 1.207 177.029 175.800 0.035 0.000 1.104 146 F CA 0.625 58.603 58.000 -0.038 0.000 1.435 146 F CB -0.312 38.552 39.000 -0.228 0.000 1.078 146 F HN 0.197 nan 8.300 nan 0.000 0.546 147 N N 0.377 119.229 118.700 0.252 0.000 2.805 147 N HA 0.082 4.827 4.740 0.007 0.000 0.216 147 N C -3.126 172.524 175.510 0.233 0.000 1.447 147 N CA -0.943 52.227 53.050 0.200 0.000 0.785 147 N CB 1.094 39.689 38.487 0.179 0.000 1.458 147 N HN -0.205 nan 8.380 nan 0.000 0.547 148 P HA 0.286 nan 4.420 nan 0.000 0.275 148 P C -2.752 174.614 177.300 0.110 0.000 1.228 148 P CA -0.786 62.385 63.100 0.119 0.000 0.786 148 P CB 0.863 32.591 31.700 0.046 0.000 0.927 149 P HA 0.126 nan 4.420 nan 0.000 0.272 149 P C 0.825 178.073 177.300 -0.086 0.000 1.223 149 P CA -0.235 62.753 63.100 -0.186 0.000 0.784 149 P CB 0.844 32.239 31.700 -0.509 0.000 0.923 150 K N 0.641 121.005 120.400 -0.060 0.000 2.147 150 K HA -0.038 4.286 4.320 0.007 0.000 0.205 150 K C 0.570 177.133 176.600 -0.061 0.000 1.049 150 K CA 1.263 57.528 56.287 -0.038 0.000 0.936 150 K CB 0.217 32.707 32.500 -0.018 0.000 0.722 150 K HN 0.594 nan 8.250 nan 0.000 0.446 151 E N 1.023 121.163 120.200 -0.099 0.000 2.210 151 E HA 0.058 4.413 4.350 0.007 0.000 0.266 151 E C -1.311 175.219 176.600 -0.117 0.000 0.883 151 E CA -0.657 55.688 56.400 -0.093 0.000 0.761 151 E CB 1.552 31.199 29.700 -0.088 0.000 1.156 151 E HN -0.046 nan 8.360 nan 0.000 0.412 152 D N 2.853 123.199 120.400 -0.090 0.000 2.793 152 D HA -0.173 4.471 4.640 0.007 0.000 0.230 152 D C 0.414 176.649 176.300 -0.109 0.000 1.139 152 D CA 1.084 55.031 54.000 -0.089 0.000 0.838 152 D CB 0.210 40.971 40.800 -0.064 0.000 1.149 152 D HN 0.537 nan 8.370 nan 0.000 0.526 153 M N 0.804 120.326 119.600 -0.130 0.000 2.612 153 M HA -0.314 4.170 4.480 0.007 0.000 0.194 153 M C -0.808 175.390 176.300 -0.169 0.000 0.530 153 M CA 1.323 56.539 55.300 -0.139 0.000 0.548 153 M CB -0.600 31.946 32.600 -0.091 0.000 2.013 153 M HN 0.372 nan 8.290 nan 0.000 0.711 154 K N 0.006 120.273 120.400 -0.223 0.000 2.324 154 K HA 0.399 4.723 4.320 0.007 0.000 0.253 154 K C -0.628 175.751 176.600 -0.368 0.000 0.932 154 K CA -0.945 55.199 56.287 -0.238 0.000 0.799 154 K CB 1.368 33.767 32.500 -0.167 0.000 1.154 154 K HN 0.131 nan 8.250 nan 0.000 0.425 155 D N 1.456 121.634 120.400 -0.371 0.000 2.458 155 D HA -0.052 4.592 4.640 0.007 0.000 0.243 155 D C 0.470 176.654 176.300 -0.194 0.000 1.146 155 D CA 0.355 54.132 54.000 -0.370 0.000 0.877 155 D CB 0.848 41.278 40.800 -0.616 0.000 1.176 155 D HN 0.379 nan 8.370 nan 0.000 0.461 156 D N 2.145 122.532 120.400 -0.023 0.000 2.149 156 D HA -0.156 4.489 4.640 0.007 0.000 0.198 156 D C 1.909 178.224 176.300 0.023 0.000 0.990 156 D CA 1.543 55.567 54.000 0.041 0.000 0.839 156 D CB 0.059 40.970 40.800 0.185 0.000 0.948 156 D HN 0.380 nan 8.370 nan 0.000 0.460 157 V N -1.441 118.497 119.914 0.039 0.000 2.825 157 V HA 0.043 4.167 4.120 0.007 0.000 0.246 157 V C 1.925 178.024 176.094 0.009 0.000 1.068 157 V CA 1.782 64.099 62.300 0.030 0.000 1.088 157 V CB -0.239 31.617 31.823 0.057 0.000 0.733 157 V HN 0.208 nan 8.190 nan 0.000 0.468 158 T N -3.597 110.941 114.554 -0.026 0.000 3.014 158 T HA 0.403 4.757 4.350 0.007 0.000 0.250 158 T C 1.795 176.462 174.700 -0.055 0.000 1.060 158 T CA 0.918 63.009 62.100 -0.015 0.000 1.040 158 T CB 0.355 69.256 68.868 0.055 0.000 0.971 158 T HN 1.611 nan 8.240 nan 0.000 0.497 159 G N 1.510 110.248 108.800 -0.103 0.000 2.162 159 G HA2 -0.247 3.717 3.960 0.007 0.000 0.260 159 G HA3 -0.247 3.717 3.960 0.007 0.000 0.260 159 G C -0.210 174.625 174.900 -0.108 0.000 0.976 159 G CA 0.271 45.314 45.100 -0.095 0.000 0.655 159 G HN 0.675 nan 8.290 nan 0.000 0.533 160 E N 0.294 120.400 120.200 -0.156 0.000 2.318 160 E HA 0.606 4.961 4.350 0.007 0.000 0.265 160 E C 0.827 177.338 176.600 -0.148 0.000 1.069 160 E CA -0.240 56.095 56.400 -0.108 0.000 0.893 160 E CB 0.972 30.675 29.700 0.005 0.000 1.076 160 E HN 0.635 nan 8.360 nan 0.000 0.414 161 A N 2.551 125.336 122.820 -0.059 0.000 2.498 161 A HA 0.180 4.504 4.320 0.007 0.000 0.239 161 A C -0.182 177.387 177.584 -0.025 0.000 1.068 161 A CA 0.011 52.017 52.037 -0.052 0.000 0.766 161 A CB -0.003 18.986 19.000 -0.018 0.000 1.003 161 A HN 0.489 nan 8.150 nan 0.000 0.497 162 L N 2.130 123.318 121.223 -0.058 0.000 2.375 162 L HA 0.695 5.039 4.340 0.007 0.000 0.268 162 L C 0.106 176.979 176.870 0.005 0.000 1.058 162 L CA -0.815 54.017 54.840 -0.013 0.000 0.803 162 L CB 1.551 43.560 42.059 -0.083 0.000 1.212 162 L HN 0.683 nan 8.230 nan 0.000 0.451 163 V N -0.237 119.698 119.914 0.035 0.000 2.962 163 V HA 0.575 4.700 4.120 0.007 0.000 0.313 163 V C -0.931 175.175 176.094 0.019 0.000 1.099 163 V CA -0.739 61.573 62.300 0.021 0.000 0.971 163 V CB 1.857 33.697 31.823 0.029 0.000 1.028 163 V HN 0.914 nan 8.190 nan 0.000 0.430 164 Q N 2.808 122.611 119.800 0.004 0.000 2.257 164 Q HA 0.759 5.103 4.340 0.007 0.000 0.262 164 Q C -1.011 174.993 176.000 0.007 0.000 0.997 164 Q CA -0.874 54.930 55.803 0.001 0.000 0.873 164 Q CB 2.503 31.232 28.738 -0.015 0.000 1.312 164 Q HN 0.788 nan 8.270 nan 0.000 0.450 165 I N 1.727 122.303 120.570 0.010 0.000 2.499 165 I HA 0.069 4.243 4.170 0.007 0.000 0.296 165 I C 0.784 176.907 176.117 0.010 0.000 0.992 165 I CA -0.382 60.925 61.300 0.012 0.000 1.297 165 I CB 1.767 39.777 38.000 0.016 0.000 1.410 165 I HN 0.842 nan 8.210 nan 0.000 0.507 166 S N 1.834 117.540 115.700 0.010 0.000 2.423 166 S HA -0.146 4.328 4.470 0.007 0.000 0.231 166 S C 1.176 175.782 174.600 0.011 0.000 1.014 166 S CA 0.967 59.173 58.200 0.009 0.000 0.965 166 S CB -0.208 62.997 63.200 0.008 0.000 0.785 166 S HN 0.678 nan 8.310 nan 0.000 0.495 167 D N 1.201 121.609 120.400 0.013 0.000 2.349 167 D HA 0.021 4.665 4.640 0.007 0.000 0.224 167 D C -0.222 176.088 176.300 0.017 0.000 1.029 167 D CA 0.326 54.334 54.000 0.015 0.000 0.879 167 D CB -0.072 40.737 40.800 0.015 0.000 0.906 167 D HN 0.089 nan 8.370 nan 0.000 0.528 168 D N 0.723 121.132 120.400 0.016 0.000 2.767 168 D HA 0.077 4.721 4.640 0.007 0.000 0.231 168 D C -0.369 175.944 176.300 0.021 0.000 1.105 168 D CA 0.039 54.051 54.000 0.019 0.000 1.024 168 D CB -0.777 40.032 40.800 0.015 0.000 1.123 168 D HN 0.432 nan 8.370 nan 0.000 0.470 169 N N -2.470 116.244 118.700 0.023 0.000 2.405 169 N HA 0.516 5.260 4.740 0.007 0.000 0.285 169 N C 0.705 176.232 175.510 0.028 0.000 1.262 169 N CA -0.961 52.104 53.050 0.025 0.000 0.773 169 N CB 1.272 39.771 38.487 0.020 0.000 1.490 169 N HN -0.178 nan 8.380 nan 0.000 0.486 170 A N 0.277 123.115 122.820 0.031 0.000 1.908 170 A HA -0.193 4.132 4.320 0.007 0.000 0.218 170 A C 1.327 178.929 177.584 0.030 0.000 1.181 170 A CA 1.740 53.797 52.037 0.033 0.000 0.627 170 A CB -0.876 18.144 19.000 0.034 0.000 0.818 170 A HN 0.841 nan 8.150 nan 0.000 0.445 171 D N 0.128 120.544 120.400 0.026 0.000 2.084 171 D HA -0.054 4.590 4.640 0.007 0.000 0.196 171 D C 2.277 178.592 176.300 0.025 0.000 0.985 171 D CA 1.497 55.512 54.000 0.025 0.000 0.826 171 D CB -0.430 40.383 40.800 0.022 0.000 0.978 171 D HN 0.438 nan 8.370 nan 0.000 0.456 172 A N 1.028 123.862 122.820 0.023 0.000 1.933 172 A HA -0.132 4.193 4.320 0.007 0.000 0.218 172 A C 2.220 179.817 177.584 0.022 0.000 1.175 172 A CA 0.862 52.912 52.037 0.022 0.000 0.628 172 A CB -0.645 18.366 19.000 0.019 0.000 0.814 172 A HN 0.161 nan 8.150 nan 0.000 0.444 173 L N -0.381 120.856 121.223 0.023 0.000 2.056 173 L HA -0.113 4.232 4.340 0.007 0.000 0.207 173 L C 2.237 179.122 176.870 0.025 0.000 1.078 173 L CA 1.784 56.636 54.840 0.020 0.000 0.749 173 L CB -0.325 41.747 42.059 0.022 0.000 0.901 173 L HN 0.157 nan 8.230 nan 0.000 0.433 174 K N 0.201 120.621 120.400 0.033 0.000 2.113 174 K HA -0.271 4.053 4.320 0.007 0.000 0.208 174 K C 2.076 178.704 176.600 0.046 0.000 1.047 174 K CA 1.841 58.154 56.287 0.043 0.000 0.928 174 K CB -0.451 32.075 32.500 0.042 0.000 0.716 174 K HN 0.478 nan 8.250 nan 0.000 0.446 175 K N 1.300 121.723 120.400 0.038 0.000 2.097 175 K HA -0.105 4.220 4.320 0.007 0.000 0.205 175 K C 1.971 178.595 176.600 0.040 0.000 1.050 175 K CA 1.058 57.368 56.287 0.038 0.000 0.938 175 K CB 0.030 32.548 32.500 0.031 0.000 0.718 175 K HN 0.033 nan 8.250 nan 0.000 0.442 176 R N 0.063 120.583 120.500 0.033 0.000 2.119 176 R HA -0.014 4.330 4.340 0.007 0.000 0.222 176 R C 2.210 178.531 176.300 0.036 0.000 1.088 176 R CA 0.567 56.687 56.100 0.033 0.000 0.984 176 R CB -0.151 30.161 30.300 0.020 0.000 0.884 176 R HN 0.126 nan 8.270 nan 0.000 0.447 177 L N 0.569 121.802 121.223 0.018 0.000 2.072 177 L HA -0.020 4.325 4.340 0.007 0.000 0.205 177 L C 2.474 179.358 176.870 0.024 0.000 1.079 177 L CA 1.708 56.535 54.840 -0.021 0.000 0.752 177 L CB -1.089 40.974 42.059 0.007 0.000 0.906 177 L HN 0.118 nan 8.230 nan 0.000 0.436 178 A N -0.361 122.517 122.820 0.095 0.000 1.865 178 A HA -0.201 4.124 4.320 0.007 0.000 0.217 178 A C 2.506 180.149 177.584 0.099 0.000 1.191 178 A CA 2.097 54.214 52.037 0.134 0.000 0.623 178 A CB -1.037 18.021 19.000 0.097 0.000 0.826 178 A HN 0.381 nan 8.150 nan 0.000 0.444 179 A N -1.537 121.325 122.820 0.070 0.000 1.908 179 A HA -0.152 4.172 4.320 0.007 0.000 0.218 179 A C 2.155 179.763 177.584 0.041 0.000 1.181 179 A CA 1.830 53.898 52.037 0.052 0.000 0.627 179 A CB -0.875 18.155 19.000 0.050 0.000 0.818 179 A HN 0.843 nan 8.150 nan 0.000 0.445 180 Y N 0.235 120.491 120.300 -0.073 0.000 2.145 180 Y HA -0.276 4.279 4.550 0.007 0.000 0.286 180 Y C 2.510 178.357 175.900 -0.088 0.000 1.145 180 Y CA 2.306 60.338 58.100 -0.113 0.000 1.148 180 Y CB -0.421 37.912 38.460 -0.211 0.000 0.981 180 Y HN 0.485 nan 8.280 nan 0.000 0.507 181 H N -0.319 118.698 119.070 -0.087 0.000 2.357 181 H HA -0.035 4.525 4.556 0.007 0.000 0.301 181 H C 2.398 177.619 175.328 -0.178 0.000 1.082 181 H CA 1.245 57.187 56.048 -0.176 0.000 1.342 181 H CB -0.870 28.907 29.762 0.026 0.000 1.389 181 H HN 0.512 nan 8.280 nan 0.000 0.511 182 A N 1.304 124.135 122.820 0.018 0.000 1.972 182 A HA -0.199 4.126 4.320 0.007 0.000 0.219 182 A C 2.344 179.890 177.584 -0.065 0.000 1.169 182 A CA 1.915 53.944 52.037 -0.014 0.000 0.635 182 A CB -0.372 18.632 19.000 0.007 0.000 0.810 182 A HN 0.661 nan 8.150 nan 0.000 0.446 183 Q N -2.467 117.267 119.800 -0.110 0.000 2.396 183 Q HA 0.073 4.418 4.340 0.007 0.000 0.209 183 Q C 1.135 177.038 176.000 -0.161 0.000 0.906 183 Q CA 1.165 56.900 55.803 -0.113 0.000 0.927 183 Q CB -0.177 28.513 28.738 -0.081 0.000 1.069 183 Q HN 0.364 nan 8.270 nan 0.000 0.523 184 T N 0.800 115.187 114.554 -0.278 0.000 3.037 184 T HA 0.056 4.410 4.350 0.007 0.000 0.252 184 T C 1.201 175.814 174.700 -0.146 0.000 1.073 184 T CA 0.306 62.243 62.100 -0.271 0.000 1.091 184 T CB 0.195 68.708 68.868 -0.592 0.000 0.935 184 T HN 0.313 nan 8.240 nan 0.000 0.488 185 E N 1.316 121.438 120.200 -0.130 0.000 2.085 185 E HA -0.127 4.227 4.350 0.007 0.000 0.194 185 E C -0.757 175.808 176.600 -0.058 0.000 0.994 185 E CA 1.329 57.685 56.400 -0.073 0.000 0.801 185 E CB -0.762 28.901 29.700 -0.061 0.000 0.743 185 E HN 0.396 nan 8.360 nan 0.000 0.453 186 P HA -0.103 nan 4.420 nan 0.000 0.219 186 P C 1.068 178.354 177.300 -0.024 0.000 1.150 186 P CA 0.935 64.008 63.100 -0.045 0.000 0.814 186 P CB 0.110 31.775 31.700 -0.059 0.000 0.787 187 I N -1.443 119.108 120.570 -0.031 0.000 2.286 187 I HA -0.155 4.019 4.170 0.007 0.000 0.245 187 I C 2.338 178.557 176.117 0.170 0.000 1.104 187 I CA 1.158 62.459 61.300 0.000 0.000 1.397 187 I CB -1.166 36.848 38.000 0.023 0.000 1.072 187 I HN -0.221 nan 8.210 nan 0.000 0.417 188 V N 0.604 120.613 119.914 0.160 0.000 2.282 188 V HA -0.384 3.741 4.120 0.007 0.000 0.249 188 V C 2.147 178.250 176.094 0.015 0.000 1.057 188 V CA 2.474 64.879 62.300 0.174 0.000 1.032 188 V CB -0.589 31.258 31.823 0.041 0.000 0.645 188 V HN 0.426 nan 8.190 nan 0.000 0.447 189 D N -1.255 119.112 120.400 -0.054 0.000 2.149 189 D HA -0.220 4.425 4.640 0.007 0.000 0.198 189 D C 1.857 178.129 176.300 -0.047 0.000 0.990 189 D CA 1.291 55.232 54.000 -0.098 0.000 0.839 189 D CB -0.156 40.599 40.800 -0.074 0.000 0.948 189 D HN 0.471 nan 8.370 nan 0.000 0.460 190 F N -0.509 119.331 119.950 -0.183 0.000 2.146 190 F HA -0.170 4.360 4.527 0.006 0.000 0.298 190 F C 1.463 177.104 175.800 -0.265 0.000 1.096 190 F CA 1.186 59.022 58.000 -0.273 0.000 1.275 190 F CB -0.237 38.504 39.000 -0.432 0.000 1.008 190 F HN 0.014 nan 8.300 nan 0.000 0.480 191 Y N 0.468 120.903 120.300 0.225 0.000 2.439 191 Y HA -0.041 4.513 4.550 0.007 0.000 0.292 191 Y C 2.256 178.228 175.900 0.119 0.000 1.130 191 Y CA 0.995 59.213 58.100 0.197 0.000 1.254 191 Y CB -0.652 38.005 38.460 0.329 0.000 1.000 191 Y HN 0.017 nan 8.280 nan 0.000 0.554 192 K N 0.227 120.696 120.400 0.114 0.000 2.031 192 K HA -0.100 4.224 4.320 0.007 0.000 0.205 192 K C 1.925 178.511 176.600 -0.025 0.000 1.049 192 K CA 1.011 57.308 56.287 0.017 0.000 0.939 192 K CB -0.032 32.329 32.500 -0.233 0.000 0.717 192 K HN 0.105 nan 8.250 nan 0.000 0.438 193 K N 0.267 120.597 120.400 -0.118 0.000 2.280 193 K HA -0.084 4.240 4.320 0.007 0.000 0.202 193 K C 1.633 178.135 176.600 -0.164 0.000 1.047 193 K CA 1.583 57.775 56.287 -0.158 0.000 0.942 193 K CB -0.006 32.357 32.500 -0.228 0.000 0.739 193 K HN 0.351 nan 8.250 nan 0.000 0.457 194 T N -3.396 111.060 114.554 -0.162 0.000 3.069 194 T HA 0.227 4.582 4.350 0.007 0.000 0.252 194 T C 1.154 175.856 174.700 0.004 0.000 1.053 194 T CA 0.310 62.339 62.100 -0.117 0.000 0.964 194 T CB 0.595 69.349 68.868 -0.191 0.000 1.005 194 T HN 0.263 nan 8.240 nan 0.000 0.532 195 G N 2.709 111.536 108.800 0.045 0.000 2.160 195 G HA2 -0.274 3.690 3.960 0.007 0.000 0.251 195 G HA3 -0.274 3.690 3.960 0.007 0.000 0.251 195 G C 0.538 175.515 174.900 0.127 0.000 1.008 195 G CA 0.480 45.634 45.100 0.089 0.000 0.724 195 G HN 0.951 nan 8.290 nan 0.000 0.514 196 I N -4.526 116.159 120.570 0.190 0.000 4.082 196 I HA 0.490 4.664 4.170 0.007 0.000 0.337 196 I C 1.080 177.297 176.117 0.167 0.000 1.352 196 I CA -1.016 60.376 61.300 0.153 0.000 1.097 196 I CB 0.113 38.198 38.000 0.141 0.000 1.048 196 I HN 0.184 nan 8.210 nan 0.000 0.393 197 W N 3.137 124.482 121.300 0.075 0.000 2.202 197 W HA 0.610 5.274 4.660 0.007 0.000 0.332 197 W C -0.382 176.153 176.519 0.028 0.000 1.263 197 W CA -0.008 57.375 57.345 0.063 0.000 1.223 197 W CB 0.948 30.477 29.460 0.114 0.000 1.128 197 W HN 0.129 nan 8.180 nan 0.000 0.573 198 A N 4.431 126.554 122.820 -1.161 0.000 2.488 198 A HA 0.634 4.959 4.320 0.007 0.000 0.295 198 A C -0.506 176.260 177.584 -1.363 0.000 1.045 198 A CA -0.419 50.948 52.037 -1.116 0.000 0.703 198 A CB 0.622 19.328 19.000 -0.490 0.000 1.271 198 A HN 1.041 nan 8.150 nan 0.000 0.400 199 G N 0.137 108.199 108.800 -1.228 0.000 2.400 199 G HA2 0.589 4.553 3.960 0.007 0.000 0.301 199 G HA3 0.589 4.553 3.960 0.007 0.000 0.301 199 G C -0.886 173.847 174.900 -0.278 0.000 1.154 199 G CA -0.433 44.328 45.100 -0.566 0.000 0.852 199 G HN 1.064 nan 8.290 nan 0.000 0.511 200 V N 1.095 120.924 119.914 -0.142 0.000 2.925 200 V HA 0.302 4.426 4.120 0.007 0.000 0.311 200 V C -1.108 174.964 176.094 -0.036 0.000 1.104 200 V CA -0.836 61.410 62.300 -0.092 0.000 0.954 200 V CB 2.322 34.092 31.823 -0.088 0.000 1.022 200 V HN 0.771 nan 8.190 nan 0.000 0.427 201 D N 2.726 123.108 120.400 -0.030 0.000 2.365 201 D HA 0.457 5.101 4.640 0.007 0.000 0.237 201 D C 0.691 176.977 176.300 -0.023 0.000 1.190 201 D CA 0.101 54.092 54.000 -0.016 0.000 0.867 201 D CB 1.738 42.528 40.800 -0.017 0.000 1.050 201 D HN 0.651 nan 8.370 nan 0.000 0.491 202 A N 2.705 125.512 122.820 -0.021 0.000 2.238 202 A HA 0.003 4.327 4.320 0.007 0.000 0.208 202 A C 1.931 179.472 177.584 -0.072 0.000 1.177 202 A CA 0.216 52.231 52.037 -0.038 0.000 0.804 202 A CB 0.086 19.067 19.000 -0.031 0.000 0.823 202 A HN 0.470 nan 8.150 nan 0.000 0.482 203 S N 0.387 116.045 115.700 -0.069 0.000 2.489 203 S HA -0.003 4.471 4.470 0.007 0.000 0.228 203 S C 0.917 175.445 174.600 -0.121 0.000 0.995 203 S CA 0.277 58.415 58.200 -0.104 0.000 0.934 203 S CB -0.065 63.093 63.200 -0.069 0.000 0.771 203 S HN 0.615 nan 8.310 nan 0.000 0.522 204 Q N 1.747 121.499 119.800 -0.081 0.000 2.317 204 Q HA 0.302 4.647 4.340 0.007 0.000 0.229 204 Q C -2.392 173.565 176.000 -0.073 0.000 0.984 204 Q CA -2.040 53.725 55.803 -0.063 0.000 0.911 204 Q CB -0.399 28.320 28.738 -0.032 0.000 1.217 204 Q HN 0.162 nan 8.270 nan 0.000 0.501 205 P HA 0.022 nan 4.420 nan 0.000 0.269 205 P C -2.073 175.229 177.300 0.003 0.000 1.217 205 P CA -1.025 62.064 63.100 -0.019 0.000 0.783 205 P CB -0.099 31.615 31.700 0.024 0.000 0.898 206 P HA -0.272 nan 4.420 nan 0.000 0.217 206 P C 1.510 178.861 177.300 0.085 0.000 1.162 206 P CA 2.750 65.869 63.100 0.031 0.000 0.901 206 P CB -0.502 31.208 31.700 0.017 0.000 0.793 207 A N -1.770 121.102 122.820 0.087 0.000 2.015 207 A HA -0.142 4.183 4.320 0.007 0.000 0.219 207 A C 2.146 179.811 177.584 0.134 0.000 1.163 207 A CA 2.151 54.273 52.037 0.141 0.000 0.646 207 A CB -1.608 17.452 19.000 0.100 0.000 0.806 207 A HN 0.195 nan 8.150 nan 0.000 0.448 208 T N -0.772 113.826 114.554 0.074 0.000 2.937 208 T HA -0.026 4.328 4.350 0.007 0.000 0.260 208 T C 1.828 176.548 174.700 0.033 0.000 1.051 208 T CA 1.291 63.412 62.100 0.036 0.000 1.141 208 T CB -0.168 68.708 68.868 0.012 0.000 0.879 208 T HN 0.163 nan 8.240 nan 0.000 0.459 209 V N 0.821 120.769 119.914 0.056 0.000 2.427 209 V HA -0.114 4.010 4.120 0.007 0.000 0.248 209 V C 1.985 178.156 176.094 0.128 0.000 1.051 209 V CA 1.106 63.439 62.300 0.056 0.000 1.048 209 V CB -0.687 31.163 31.823 0.045 0.000 0.666 209 V HN 0.657 nan 8.190 nan 0.000 0.456 210 W N 1.252 122.526 121.300 -0.043 0.000 2.329 210 W HA -0.291 4.373 4.660 0.006 0.000 0.324 210 W C 2.524 179.020 176.519 -0.039 0.000 1.222 210 W CA 1.659 58.980 57.345 -0.042 0.000 1.270 210 W CB -0.237 29.197 29.460 -0.044 0.000 1.167 210 W HN 0.268 nan 8.180 nan 0.000 0.467 211 A N 0.490 123.184 122.820 -0.209 0.000 1.917 211 A HA -0.335 3.989 4.320 0.007 0.000 0.219 211 A C 1.754 179.176 177.584 -0.270 0.000 1.182 211 A CA 2.395 54.225 52.037 -0.344 0.000 0.633 211 A CB -1.368 17.532 19.000 -0.165 0.000 0.819 211 A HN 0.468 nan 8.150 nan 0.000 0.448 212 D N -0.025 120.283 120.400 -0.153 0.000 2.123 212 D HA -0.134 4.510 4.640 0.007 0.000 0.196 212 D C 1.835 178.043 176.300 -0.154 0.000 0.992 212 D CA 1.403 55.329 54.000 -0.124 0.000 0.833 212 D CB -0.210 40.545 40.800 -0.074 0.000 0.954 212 D HN 0.526 nan 8.370 nan 0.000 0.455 213 I N -0.039 120.434 120.570 -0.161 0.000 2.233 213 I HA -0.228 3.946 4.170 0.007 0.000 0.243 213 I C 2.384 178.364 176.117 -0.229 0.000 1.093 213 I CA 0.286 61.497 61.300 -0.148 0.000 1.380 213 I CB -0.182 37.798 38.000 -0.034 0.000 1.067 213 I HN 0.058 nan 8.210 nan 0.000 0.413 214 L N 1.086 122.036 121.223 -0.456 0.000 2.189 214 L HA -0.243 4.101 4.340 0.007 0.000 0.214 214 L C 2.090 178.805 176.870 -0.259 0.000 1.097 214 L CA 1.775 56.325 54.840 -0.483 0.000 0.764 214 L CB -1.090 40.434 42.059 -0.891 0.000 0.900 214 L HN 0.288 nan 8.230 nan 0.000 0.436 215 N N -0.767 117.793 118.700 -0.234 0.000 2.173 215 N HA -0.127 4.617 4.740 0.007 0.000 0.184 215 N C 1.575 177.013 175.510 -0.121 0.000 1.025 215 N CA 0.718 53.674 53.050 -0.157 0.000 0.852 215 N CB 0.202 38.604 38.487 -0.143 0.000 0.998 215 N HN 0.249 nan 8.380 nan 0.000 0.427 216 K N 1.317 121.639 120.400 -0.130 0.000 2.280 216 K HA -0.020 4.304 4.320 0.007 0.000 0.202 216 K C 2.005 178.540 176.600 -0.108 0.000 1.047 216 K CA 0.213 56.426 56.287 -0.123 0.000 0.942 216 K CB -0.238 32.170 32.500 -0.153 0.000 0.739 216 K HN 0.334 nan 8.250 nan 0.000 0.457 217 L N -0.159 121.007 121.223 -0.096 0.000 2.141 217 L HA -0.092 4.253 4.340 0.007 0.000 0.209 217 L C 1.547 178.384 176.870 -0.054 0.000 1.094 217 L CA 1.224 56.021 54.840 -0.072 0.000 0.763 217 L CB -0.650 41.403 42.059 -0.011 0.000 0.908 217 L HN 0.436 nan 8.230 nan 0.000 0.437 218 G N -0.487 108.285 108.800 -0.046 0.000 2.184 218 G HA2 -0.252 3.713 3.960 0.007 0.000 0.264 218 G HA3 -0.252 3.713 3.960 0.007 0.000 0.264 218 G C 0.493 175.388 174.900 -0.007 0.000 0.975 218 G CA 0.202 45.282 45.100 -0.033 0.000 0.642 218 G HN 0.193 nan 8.290 nan 0.000 0.536 219 K N 0.287 120.706 120.400 0.031 0.000 2.140 219 K HA 0.561 4.885 4.320 0.007 0.000 0.237 219 K C 0.877 177.495 176.600 0.030 0.000 1.045 219 K CA 0.028 56.358 56.287 0.073 0.000 0.896 219 K CB 0.214 32.852 32.500 0.230 0.000 1.122 219 K HN 0.473 nan 8.250 nan 0.000 0.503 220 N N 0.000 118.717 118.700 0.028 0.000 1.763 220 N HA 0.000 4.744 4.740 0.007 0.000 0.220 220 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 220 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 220 N HN 0.000 nan 8.380 nan 0.000 0.667