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 2pqg_1_A DATA FIRST_RESID 22 DATA SEQUENCE KFTEIFPVED ANYPYSAFIA SVRKDVIKHC TDHKGIFQPV LPPEKKVPEL DATA SEQUENCE WLYTELKTRT SSITLAIRMD NLYLVGFRTP GGVWWEFGKD GDTHLLGDNP DATA SEQUENCE RWLGFGGRYQ DLIGNKGLET VTMGRAEMTR AVNDLAKKKK MATLEEEEVX DATA SEQUENCE XXXXXPEAAD LAAAAAADPQ ADTKSKLVKL VVMVCEGLRF NTVSRTVDAG DATA SEQUENCE FNSQHGVTLT VTQGKQVQKW DRISKAAFEW ADHPTAVIPD MQKLGIKDKN DATA SEQUENCE EAARIVALVK NQT 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.695 176.600 0.158 0.000 0.988 22 K CA 0.000 56.323 56.287 0.060 0.000 0.838 22 K CB 0.000 32.649 32.500 0.248 0.000 1.064 23 F N 0.848 120.822 119.950 0.039 0.000 2.581 23 F HA 0.675 5.900 4.527 1.163 0.000 0.311 23 F C -0.608 175.274 175.800 0.137 0.000 1.113 23 F CA -0.827 57.216 58.000 0.072 0.000 0.935 23 F CB 1.560 40.622 39.000 0.104 0.000 1.232 23 F HN -0.308 nan 8.300 nan 0.000 0.445 24 T N 2.794 117.458 114.554 0.183 0.000 2.907 24 T HA 0.525 5.574 4.350 1.164 0.000 0.284 24 T C -0.734 174.109 174.700 0.238 0.000 1.004 24 T CA -0.576 61.622 62.100 0.163 0.000 1.063 24 T CB 1.321 70.284 68.868 0.158 0.000 0.992 24 T HN 0.567 nan 8.240 nan 0.000 0.483 25 E N 1.589 121.936 120.200 0.245 0.000 2.312 25 E HA 0.573 5.621 4.350 1.164 0.000 0.267 25 E C -0.782 176.038 176.600 0.367 0.000 0.894 25 E CA -0.685 55.915 56.400 0.333 0.000 0.773 25 E CB 2.571 32.473 29.700 0.337 0.000 1.241 25 E HN 0.467 nan 8.360 nan 0.000 0.432 26 I N 1.717 122.532 120.570 0.408 0.000 2.499 26 I HA 0.385 5.253 4.170 1.164 0.000 0.288 26 I C -1.012 175.228 176.117 0.204 0.000 1.048 26 I CA -0.774 60.684 61.300 0.263 0.000 1.062 26 I CB 1.633 39.749 38.000 0.193 0.000 1.238 26 I HN 0.359 nan 8.210 nan 0.000 0.426 27 F N 8.596 128.352 119.950 -0.323 0.000 2.460 27 F HA 0.510 5.736 4.527 1.166 0.000 0.341 27 F C -2.180 173.381 175.800 -0.400 0.000 1.130 27 F CA -2.203 55.362 58.000 -0.724 0.000 0.962 27 F CB 2.161 40.242 39.000 -1.531 0.000 1.171 27 F HN 0.218 nan 8.300 nan 0.000 0.436 28 P HA 0.043 nan 4.420 nan 0.000 0.244 28 P C 1.019 177.786 177.300 -0.887 0.000 1.769 28 P CA 0.186 62.949 63.100 -0.560 0.000 1.102 28 P CB 0.721 32.288 31.700 -0.222 0.000 1.937 29 V N 3.349 122.731 119.914 -0.887 0.000 2.233 29 V HA -0.314 4.505 4.120 1.164 0.000 0.256 29 V C 2.336 178.195 176.094 -0.392 0.000 1.069 29 V CA 2.104 63.994 62.300 -0.683 0.000 1.054 29 V CB -1.309 30.347 31.823 -0.279 0.000 0.664 29 V HN 0.427 nan 8.190 nan 0.000 0.453 30 E N -0.340 119.709 120.200 -0.251 0.000 2.409 30 E HA -0.133 4.916 4.350 1.164 0.000 0.198 30 E C 0.782 177.326 176.600 -0.093 0.000 1.024 30 E CA 0.359 56.675 56.400 -0.140 0.000 0.861 30 E CB -0.174 29.460 29.700 -0.110 0.000 0.788 30 E HN 0.580 nan 8.360 nan 0.000 0.521 31 D N 0.500 120.830 120.400 -0.117 0.000 2.385 31 D HA 0.036 5.374 4.640 1.164 0.000 0.260 31 D C 0.825 177.165 176.300 0.066 0.000 1.326 31 D CA 0.011 54.001 54.000 -0.017 0.000 1.023 31 D CB 0.670 41.479 40.800 0.015 0.000 1.083 31 D HN 0.044 nan 8.370 nan 0.000 0.517 32 A N 4.669 127.529 122.820 0.067 0.000 2.076 32 A HA -0.220 4.798 4.320 1.164 0.000 0.220 32 A C 1.855 179.532 177.584 0.154 0.000 1.160 32 A CA 1.002 53.106 52.037 0.111 0.000 0.653 32 A CB -0.188 18.852 19.000 0.066 0.000 0.801 32 A HN 0.598 nan 8.150 nan 0.000 0.455 33 N N -1.689 117.094 118.700 0.140 0.000 2.463 33 N HA -0.040 5.398 4.740 1.164 0.000 0.181 33 N C -0.387 175.250 175.510 0.211 0.000 1.078 33 N CA 0.419 53.553 53.050 0.140 0.000 0.902 33 N CB -0.022 38.518 38.487 0.088 0.000 0.970 33 N HN 0.509 nan 8.380 nan 0.000 0.451 34 Y N 4.294 124.672 120.300 0.130 0.000 2.595 34 Y HA 0.302 5.550 4.550 1.164 0.000 0.336 34 Y C -2.231 173.846 175.900 0.295 0.000 0.996 34 Y CA -3.547 54.670 58.100 0.195 0.000 1.260 34 Y CB 0.298 38.874 38.460 0.192 0.000 1.108 34 Y HN -0.029 nan 8.280 nan 0.000 0.509 35 P HA -0.071 nan 4.420 nan 0.000 0.268 35 P C 0.514 177.976 177.300 0.270 0.000 1.205 35 P CA 0.136 63.459 63.100 0.372 0.000 0.771 35 P CB 1.033 32.875 31.700 0.237 0.000 0.858 36 Y N 3.530 123.717 120.300 -0.187 0.000 2.151 36 Y HA -0.290 4.958 4.550 1.163 0.000 0.284 36 Y C 2.461 178.196 175.900 -0.274 0.000 1.166 36 Y CA 2.741 60.476 58.100 -0.609 0.000 1.163 36 Y CB -0.886 36.800 38.460 -1.289 0.000 0.974 36 Y HN 0.429 nan 8.280 nan 0.000 0.511 37 S N 0.235 115.846 115.700 -0.148 0.000 2.400 37 S HA -0.227 4.942 4.470 1.164 0.000 0.232 37 S C 2.217 176.745 174.600 -0.119 0.000 1.025 37 S CA 1.027 59.132 58.200 -0.158 0.000 0.993 37 S CB -1.134 62.065 63.200 -0.001 0.000 0.808 37 S HN 0.567 nan 8.310 nan 0.000 0.478 38 A N 1.248 124.086 122.820 0.031 0.000 1.898 38 A HA 0.112 5.131 4.320 1.164 0.000 0.216 38 A C 1.943 179.627 177.584 0.166 0.000 1.181 38 A CA 1.320 53.442 52.037 0.141 0.000 0.620 38 A CB -1.056 18.118 19.000 0.291 0.000 0.819 38 A HN 0.544 nan 8.150 nan 0.000 0.442 39 F N 0.856 120.767 119.950 -0.065 0.000 2.134 39 F HA -0.147 5.079 4.527 1.165 0.000 0.299 39 F C 1.934 177.546 175.800 -0.312 0.000 1.097 39 F CA 1.070 58.913 58.000 -0.261 0.000 1.264 39 F CB -0.116 38.336 39.000 -0.914 0.000 1.001 39 F HN 0.123 nan 8.300 nan 0.000 0.479 40 I N 0.766 121.010 120.570 -0.542 0.000 2.142 40 I HA -0.258 4.611 4.170 1.164 0.000 0.240 40 I C 2.790 178.707 176.117 -0.333 0.000 1.078 40 I CA 1.538 62.515 61.300 -0.539 0.000 1.343 40 I CB -2.107 35.564 38.000 -0.547 0.000 1.046 40 I HN 0.201 nan 8.210 nan 0.000 0.405 41 A N 0.010 122.699 122.820 -0.217 0.000 1.940 41 A HA -0.250 4.769 4.320 1.164 0.000 0.219 41 A C 2.638 180.156 177.584 -0.109 0.000 1.176 41 A CA 2.399 54.362 52.037 -0.123 0.000 0.631 41 A CB -0.818 18.140 19.000 -0.070 0.000 0.814 41 A HN 0.465 nan 8.150 nan 0.000 0.446 42 S N -0.875 114.754 115.700 -0.118 0.000 2.357 42 S HA -0.087 5.081 4.470 1.164 0.000 0.221 42 S C 1.865 176.392 174.600 -0.122 0.000 1.031 42 S CA 1.482 59.639 58.200 -0.072 0.000 0.982 42 S CB -0.418 62.797 63.200 0.025 0.000 0.853 42 S HN 0.292 nan 8.310 nan 0.000 0.458 43 V N 2.022 121.758 119.914 -0.296 0.000 2.548 43 V HA -0.003 4.816 4.120 1.164 0.000 0.249 43 V C 2.681 178.714 176.094 -0.101 0.000 1.055 43 V CA 1.577 63.726 62.300 -0.252 0.000 1.065 43 V CB -0.706 30.770 31.823 -0.578 0.000 0.681 43 V HN 0.399 nan 8.190 nan 0.000 0.462 44 R N 0.182 120.606 120.500 -0.127 0.000 2.092 44 R HA -0.165 4.874 4.340 1.164 0.000 0.231 44 R C 2.422 178.710 176.300 -0.020 0.000 1.119 44 R CA 1.508 57.576 56.100 -0.052 0.000 0.970 44 R CB -0.261 30.003 30.300 -0.060 0.000 0.864 44 R HN 0.474 nan 8.270 nan 0.000 0.440 45 K N 0.726 121.104 120.400 -0.037 0.000 2.097 45 K HA -0.158 4.860 4.320 1.164 0.000 0.206 45 K C 0.911 177.492 176.600 -0.033 0.000 1.049 45 K CA 1.874 58.143 56.287 -0.030 0.000 0.933 45 K CB 0.144 32.624 32.500 -0.032 0.000 0.717 45 K HN 0.043 nan 8.250 nan 0.000 0.442 46 D N 0.022 120.415 120.400 -0.012 0.000 2.234 46 D HA -0.083 5.256 4.640 1.164 0.000 0.205 46 D C 1.866 178.128 176.300 -0.063 0.000 0.962 46 D CA 0.670 54.639 54.000 -0.052 0.000 0.855 46 D CB 0.119 40.944 40.800 0.040 0.000 0.951 46 D HN 0.045 nan 8.370 nan 0.000 0.500 47 V N 1.050 121.010 119.914 0.075 0.000 2.407 47 V HA -0.105 4.714 4.120 1.164 0.000 0.245 47 V C 2.393 178.552 176.094 0.107 0.000 1.041 47 V CA 0.788 63.186 62.300 0.164 0.000 1.040 47 V CB -0.190 31.740 31.823 0.179 0.000 0.671 47 V HN 0.162 nan 8.190 nan 0.000 0.455 48 I N -0.288 120.308 120.570 0.042 0.000 2.567 48 I HA -0.225 4.644 4.170 1.164 0.000 0.257 48 I C 2.414 178.512 176.117 -0.032 0.000 1.184 48 I CA 1.293 62.605 61.300 0.020 0.000 1.451 48 I CB -0.350 37.652 38.000 0.005 0.000 1.089 48 I HN 0.282 nan 8.210 nan 0.000 0.441 49 K N -0.025 120.312 120.400 -0.104 0.000 2.147 49 K HA -0.137 4.882 4.320 1.164 0.000 0.205 49 K C 1.331 177.722 176.600 -0.348 0.000 1.049 49 K CA 0.986 57.118 56.287 -0.258 0.000 0.936 49 K CB -0.055 32.204 32.500 -0.402 0.000 0.722 49 K HN 0.476 nan 8.250 nan 0.000 0.446 50 H N -1.338 117.687 119.070 -0.075 0.000 2.505 50 H HA 0.146 5.400 4.556 1.164 0.000 0.289 50 H C 0.240 175.574 175.328 0.010 0.000 1.052 50 H CA -0.308 55.719 56.048 -0.035 0.000 1.156 50 H CB 0.018 29.760 29.762 -0.034 0.000 1.507 50 H HN 0.108 nan 8.280 nan 0.000 0.548 51 C N 1.046 120.395 119.300 0.082 0.000 2.354 51 C HA 0.506 5.664 4.460 1.164 0.000 0.381 51 C C 1.049 176.073 174.990 0.057 0.000 1.240 51 C CA -0.507 58.561 59.018 0.083 0.000 2.089 51 C CB 1.734 29.523 27.740 0.082 0.000 2.234 51 C HN 0.536 nan 8.230 nan 0.000 0.544 52 T N -1.622 112.975 114.554 0.071 0.000 2.932 52 T HA 0.498 5.547 4.350 1.164 0.000 0.289 52 T C -1.287 173.449 174.700 0.061 0.000 1.039 52 T CA -0.361 61.777 62.100 0.063 0.000 1.024 52 T CB 1.586 70.505 68.868 0.086 0.000 1.090 52 T HN 0.615 nan 8.240 nan 0.000 0.496 53 D N 0.262 120.687 120.400 0.042 0.000 2.373 53 D HA 0.242 5.581 4.640 1.164 0.000 0.227 53 D C -1.031 175.287 176.300 0.029 0.000 1.091 53 D CA -0.287 53.733 54.000 0.034 0.000 0.840 53 D CB 0.425 41.233 40.800 0.013 0.000 1.060 53 D HN 0.708 nan 8.370 nan 0.000 0.502 54 H N 2.310 121.336 119.070 -0.073 0.000 2.489 54 H HA 0.246 5.500 4.556 1.163 0.000 0.322 54 H C 0.059 175.310 175.328 -0.129 0.000 1.091 54 H CA -0.732 55.241 56.048 -0.124 0.000 1.291 54 H CB 0.969 30.575 29.762 -0.259 0.000 1.436 54 H HN 0.152 nan 8.280 nan 0.000 0.480 55 K N 3.142 123.401 120.400 -0.234 0.000 2.451 55 K HA 0.136 5.155 4.320 1.164 0.000 0.280 55 K C 0.696 177.260 176.600 -0.060 0.000 1.020 55 K CA 1.050 57.261 56.287 -0.127 0.000 1.008 55 K CB 0.098 32.500 32.500 -0.163 0.000 0.917 55 K HN 1.054 nan 8.250 nan 0.000 0.478 56 G N 3.645 112.399 108.800 -0.076 0.000 2.176 56 G HA2 -0.232 4.426 3.960 1.164 0.000 0.253 56 G HA3 -0.232 4.426 3.960 1.164 0.000 0.253 56 G C 0.079 174.830 174.900 -0.248 0.000 0.979 56 G CA 0.210 45.224 45.100 -0.143 0.000 0.641 56 G HN 0.601 nan 8.290 nan 0.000 0.530 57 I N 1.175 121.635 120.570 -0.182 0.000 2.390 57 I HA 0.368 5.236 4.170 1.164 0.000 0.283 57 I C 1.416 177.502 176.117 -0.051 0.000 1.016 57 I CA -0.977 60.192 61.300 -0.219 0.000 1.151 57 I CB 0.690 38.512 38.000 -0.296 0.000 1.293 57 I HN 0.035 nan 8.210 nan 0.000 0.458 58 F N 2.779 122.710 119.950 -0.031 0.000 2.091 58 F HA -0.221 5.016 4.527 1.184 0.000 0.299 58 F C 1.328 177.119 175.800 -0.015 0.000 1.103 58 F CA 0.725 58.712 58.000 -0.021 0.000 1.228 58 F CB -0.042 38.948 39.000 -0.016 0.000 0.984 58 F HN 0.479 nan 8.300 nan 0.000 0.477 59 Q N 0.736 120.646 119.800 0.184 0.000 2.340 59 Q HA 0.187 5.225 4.340 1.164 0.000 0.249 59 Q C -2.331 173.710 176.000 0.068 0.000 0.957 59 Q CA -1.675 54.194 55.803 0.109 0.000 0.882 59 Q CB -0.087 28.707 28.738 0.093 0.000 1.235 59 Q HN -0.090 nan 8.270 nan 0.000 0.439 60 P HA 0.015 nan 4.420 nan 0.000 0.271 60 P C -1.106 176.241 177.300 0.078 0.000 1.218 60 P CA -0.133 63.006 63.100 0.065 0.000 0.780 60 P CB 0.651 32.388 31.700 0.063 0.000 0.901 61 V N 4.538 124.502 119.914 0.083 0.000 2.383 61 V HA 0.191 5.010 4.120 1.164 0.000 0.275 61 V C 0.697 176.869 176.094 0.130 0.000 1.036 61 V CA -0.519 61.851 62.300 0.116 0.000 0.889 61 V CB 0.463 32.370 31.823 0.139 0.000 0.985 61 V HN 0.403 nan 8.190 nan 0.000 0.459 62 L N 6.253 127.564 121.223 0.148 0.000 2.476 62 L HA 0.242 5.281 4.340 1.164 0.000 0.264 62 L C -2.042 174.900 176.870 0.119 0.000 1.224 62 L CA -1.413 53.517 54.840 0.149 0.000 0.821 62 L CB 0.157 42.336 42.059 0.201 0.000 1.101 62 L HN 0.399 nan 8.230 nan 0.000 0.488 63 P HA 0.034 nan 4.420 nan 0.000 0.267 63 P C -2.410 174.923 177.300 0.054 0.000 1.200 63 P CA -0.792 62.355 63.100 0.078 0.000 0.772 63 P CB -0.166 31.574 31.700 0.066 0.000 0.855 64 P HA 0.002 nan 4.420 nan 0.000 0.268 64 P C -0.184 177.116 177.300 0.001 0.000 1.205 64 P CA 0.285 63.391 63.100 0.010 0.000 0.771 64 P CB 0.547 32.252 31.700 0.008 0.000 0.858 65 E N 2.619 122.812 120.200 -0.011 0.000 2.373 65 E HA 0.139 5.187 4.350 1.164 0.000 0.267 65 E C -0.386 176.204 176.600 -0.016 0.000 1.032 65 E CA -0.189 56.203 56.400 -0.013 0.000 0.889 65 E CB 0.476 30.170 29.700 -0.009 0.000 0.984 65 E HN 0.297 nan 8.360 nan 0.000 0.425 66 K N 2.719 123.109 120.400 -0.017 0.000 2.480 66 K HA 0.219 5.237 4.320 1.164 0.000 0.258 66 K C 0.381 176.981 176.600 -0.000 0.000 0.990 66 K CA -0.926 55.357 56.287 -0.007 0.000 0.857 66 K CB 1.441 33.940 32.500 -0.003 0.000 1.384 66 K HN 0.265 nan 8.250 nan 0.000 0.446 67 K N 0.257 120.664 120.400 0.012 0.000 2.063 67 K HA -0.064 4.954 4.320 1.164 0.000 0.208 67 K C 0.202 176.828 176.600 0.044 0.000 1.048 67 K CA 1.239 57.543 56.287 0.027 0.000 0.928 67 K CB 0.156 32.675 32.500 0.030 0.000 0.713 67 K HN 0.268 nan 8.250 nan 0.000 0.442 68 V N 3.243 123.184 119.914 0.045 0.000 2.294 68 V HA 0.198 5.016 4.120 1.164 0.000 0.272 68 V C -2.401 173.719 176.094 0.044 0.000 1.027 68 V CA -2.043 60.303 62.300 0.077 0.000 0.823 68 V CB 0.728 32.605 31.823 0.091 0.000 1.030 68 V HN 0.126 nan 8.190 nan 0.000 0.457 69 P HA 0.093 nan 4.420 nan 0.000 0.259 69 P C 0.814 178.032 177.300 -0.135 0.000 1.155 69 P CA 1.080 64.019 63.100 -0.268 0.000 0.759 69 P CB 0.546 31.809 31.700 -0.728 0.000 0.753 70 E N 3.201 123.313 120.200 -0.146 0.000 2.389 70 E HA 0.180 5.228 4.350 1.164 0.000 0.199 70 E C 0.385 176.987 176.600 0.004 0.000 0.978 70 E CA 0.492 56.883 56.400 -0.015 0.000 0.912 70 E CB 0.089 29.790 29.700 0.002 0.000 0.907 70 E HN 0.426 nan 8.360 nan 0.000 0.494 71 L N -0.369 120.785 121.223 -0.116 0.000 2.436 71 L HA 0.679 5.718 4.340 1.164 0.000 0.268 71 L C -1.522 175.265 176.870 -0.138 0.000 0.974 71 L CA -0.928 53.899 54.840 -0.022 0.000 0.826 71 L CB 2.331 44.365 42.059 -0.042 0.000 1.291 71 L HN 0.321 nan 8.230 nan 0.000 0.406 72 W N 4.025 125.370 121.300 0.076 0.000 2.587 72 W HA 0.613 5.973 4.660 1.167 0.000 0.324 72 W C -0.702 175.757 176.519 -0.100 0.000 1.040 72 W CA -0.543 56.847 57.345 0.075 0.000 1.222 72 W CB 1.789 31.381 29.460 0.220 0.000 1.381 72 W HN 0.135 nan 8.180 nan 0.000 0.483 73 L N 4.378 125.616 121.223 0.025 0.000 2.272 73 L HA 0.519 5.558 4.340 1.164 0.000 0.289 73 L C -1.670 175.222 176.870 0.035 0.000 1.032 73 L CA -1.001 53.572 54.840 -0.445 0.000 0.810 73 L CB 0.026 41.904 42.059 -0.302 0.000 1.205 73 L HN 0.326 nan 8.230 nan 0.000 0.422 74 Y N 2.895 123.045 120.300 -0.251 0.000 2.334 74 Y HA 0.547 5.795 4.550 1.164 0.000 0.336 74 Y C 0.264 176.186 175.900 0.038 0.000 0.960 74 Y CA -0.813 57.283 58.100 -0.007 0.000 1.164 74 Y CB 1.683 40.165 38.460 0.036 0.000 1.155 74 Y HN 0.698 nan 8.280 nan 0.000 0.478 75 T N 0.581 115.247 114.554 0.187 0.000 2.770 75 T HA 0.377 5.426 4.350 1.164 0.000 0.283 75 T C -0.510 174.306 174.700 0.193 0.000 0.988 75 T CA -0.995 61.249 62.100 0.240 0.000 0.957 75 T CB 1.387 70.436 68.868 0.302 0.000 0.930 75 T HN 0.627 nan 8.240 nan 0.000 0.443 76 E N 3.902 124.215 120.200 0.189 0.000 2.081 76 E HA 0.343 5.392 4.350 1.164 0.000 0.281 76 E C -0.765 175.871 176.600 0.061 0.000 0.986 76 E CA -0.649 55.820 56.400 0.115 0.000 0.796 76 E CB 0.560 30.326 29.700 0.111 0.000 1.085 76 E HN 0.669 nan 8.360 nan 0.000 0.398 77 L N 5.312 126.550 121.223 0.025 0.000 2.257 77 L HA 0.401 5.439 4.340 1.164 0.000 0.290 77 L C -0.192 176.640 176.870 -0.065 0.000 1.044 77 L CA -0.517 54.307 54.840 -0.027 0.000 0.810 77 L CB 0.861 42.920 42.059 0.001 0.000 1.193 77 L HN 0.322 nan 8.230 nan 0.000 0.425 78 K N 1.568 121.897 120.400 -0.118 0.000 2.259 78 K HA 0.616 5.635 4.320 1.164 0.000 0.249 78 K C 0.146 176.658 176.600 -0.147 0.000 0.942 78 K CA -0.785 55.437 56.287 -0.109 0.000 0.816 78 K CB 2.257 34.705 32.500 -0.087 0.000 1.155 78 K HN 0.606 nan 8.250 nan 0.000 0.428 79 T N -2.179 112.310 114.554 -0.109 0.000 2.923 79 T HA 0.200 5.249 4.350 1.164 0.000 0.282 79 T C 1.132 175.780 174.700 -0.087 0.000 1.137 79 T CA -0.592 61.442 62.100 -0.109 0.000 0.958 79 T CB 0.674 69.489 68.868 -0.088 0.000 1.961 79 T HN 0.691 nan 8.240 nan 0.000 0.586 80 R N -0.639 119.818 120.500 -0.072 0.000 2.246 80 R HA 0.139 5.177 4.340 1.164 0.000 0.199 80 R C 1.412 177.686 176.300 -0.044 0.000 0.984 80 R CA 0.717 56.785 56.100 -0.053 0.000 1.015 80 R CB -0.266 30.005 30.300 -0.047 0.000 0.930 80 R HN 0.658 nan 8.270 nan 0.000 0.475 81 T N -1.008 113.518 114.554 -0.047 0.000 3.111 81 T HA 0.173 5.222 4.350 1.164 0.000 0.236 81 T C 0.487 175.165 174.700 -0.038 0.000 0.984 81 T CA 0.401 62.477 62.100 -0.039 0.000 1.195 81 T CB 0.394 69.238 68.868 -0.040 0.000 0.929 81 T HN 0.093 nan 8.240 nan 0.000 0.431 82 S N -0.072 115.602 115.700 -0.044 0.000 2.900 82 S HA 0.768 5.937 4.470 1.164 0.000 0.320 82 S C -1.576 172.996 174.600 -0.046 0.000 1.130 82 S CA -0.204 57.972 58.200 -0.040 0.000 0.863 82 S CB 1.539 64.716 63.200 -0.039 0.000 1.295 82 S HN 0.595 nan 8.310 nan 0.000 0.596 83 S N 0.002 115.678 115.700 -0.041 0.000 2.611 83 S HA 0.651 5.819 4.470 1.164 0.000 0.270 83 S C -1.464 173.116 174.600 -0.033 0.000 1.131 83 S CA -0.760 57.416 58.200 -0.041 0.000 0.826 83 S CB 0.337 63.517 63.200 -0.034 0.000 1.095 83 S HN 1.332 nan 8.310 nan 0.000 0.461 84 I N -1.696 118.857 120.570 -0.029 0.000 2.913 84 I HA 0.794 5.663 4.170 1.164 0.000 0.302 84 I C -1.242 174.872 176.117 -0.005 0.000 1.246 84 I CA -0.835 60.456 61.300 -0.015 0.000 1.010 84 I CB 2.171 40.170 38.000 -0.002 0.000 1.259 84 I HN 0.595 nan 8.210 nan 0.000 0.434 85 T N 5.055 119.591 114.554 -0.030 0.000 2.823 85 T HA 0.619 5.668 4.350 1.164 0.000 0.279 85 T C -0.311 174.412 174.700 0.039 0.000 0.998 85 T CA -0.504 61.603 62.100 0.013 0.000 0.994 85 T CB 1.494 70.377 68.868 0.025 0.000 0.960 85 T HN 0.382 nan 8.240 nan 0.000 0.448 86 L N 2.395 123.659 121.223 0.068 0.000 2.282 86 L HA 0.666 5.704 4.340 1.164 0.000 0.288 86 L C 0.402 177.254 176.870 -0.030 0.000 1.033 86 L CA -1.132 53.759 54.840 0.085 0.000 0.807 86 L CB 1.199 43.308 42.059 0.083 0.000 1.209 86 L HN 0.695 nan 8.230 nan 0.000 0.423 87 A N 6.038 128.865 122.820 0.012 0.000 2.294 87 A HA 0.664 5.682 4.320 1.164 0.000 0.316 87 A C -0.366 177.343 177.584 0.207 0.000 1.359 87 A CA -0.262 51.675 52.037 -0.167 0.000 0.956 87 A CB -0.210 18.611 19.000 -0.298 0.000 1.155 87 A HN 0.663 nan 8.150 nan 0.000 0.544 88 I N 2.741 123.447 120.570 0.226 0.000 2.404 88 I HA 0.312 5.181 4.170 1.164 0.000 0.293 88 I C 0.334 176.490 176.117 0.065 0.000 0.992 88 I CA -0.610 60.794 61.300 0.174 0.000 1.149 88 I CB 1.773 39.813 38.000 0.067 0.000 1.315 88 I HN 0.645 nan 8.210 nan 0.000 0.446 89 R N 5.176 125.586 120.500 -0.151 0.000 2.537 89 R HA 0.191 5.229 4.340 1.164 0.000 0.280 89 R C 0.865 177.047 176.300 -0.197 0.000 1.058 89 R CA -0.338 55.483 56.100 -0.465 0.000 1.057 89 R CB 0.691 30.777 30.300 -0.357 0.000 0.973 89 R HN 0.623 nan 8.270 nan 0.000 0.438 90 M N 2.246 121.723 119.600 -0.206 0.000 2.288 90 M HA -0.115 5.064 4.480 1.164 0.000 0.266 90 M C 1.142 177.449 176.300 0.011 0.000 1.072 90 M CA 1.574 56.858 55.300 -0.028 0.000 1.132 90 M CB -0.619 31.989 32.600 0.013 0.000 1.386 90 M HN 0.619 nan 8.290 nan 0.000 0.432 91 D N 0.545 120.923 120.400 -0.037 0.000 2.117 91 D HA -0.188 5.151 4.640 1.164 0.000 0.197 91 D C 1.118 177.501 176.300 0.137 0.000 0.987 91 D CA 1.726 55.747 54.000 0.035 0.000 0.829 91 D CB -0.915 39.879 40.800 -0.010 0.000 0.961 91 D HN 0.459 nan 8.370 nan 0.000 0.460 92 N N -0.201 118.575 118.700 0.127 0.000 2.171 92 N HA 0.072 5.511 4.740 1.164 0.000 0.212 92 N C 0.454 175.990 175.510 0.043 0.000 1.184 92 N CA -0.330 52.873 53.050 0.255 0.000 0.888 92 N CB -0.161 38.472 38.487 0.244 0.000 1.038 92 N HN 0.189 nan 8.380 nan 0.000 0.517 93 L N -0.080 121.162 121.223 0.031 0.000 3.737 93 L HA -0.293 4.746 4.340 1.164 0.000 0.418 93 L C -1.119 175.764 176.870 0.022 0.000 1.216 93 L CA 0.551 55.379 54.840 -0.019 0.000 0.915 93 L CB -1.580 40.420 42.059 -0.098 0.000 1.834 93 L HN 0.344 nan 8.230 nan 0.000 0.943 94 Y N -0.255 120.001 120.300 -0.074 0.000 2.468 94 Y HA 0.570 5.819 4.550 1.165 0.000 0.342 94 Y C 0.098 176.039 175.900 0.069 0.000 1.021 94 Y CA -1.122 56.960 58.100 -0.030 0.000 1.079 94 Y CB 1.691 40.126 38.460 -0.042 0.000 1.226 94 Y HN 0.049 nan 8.280 nan 0.000 0.460 95 L N 4.691 125.781 121.223 -0.221 0.000 2.455 95 L HA 0.175 5.213 4.340 1.164 0.000 0.272 95 L C -0.175 176.933 176.870 0.396 0.000 1.174 95 L CA 0.606 55.493 54.840 0.079 0.000 0.869 95 L CB 0.713 42.800 42.059 0.046 0.000 1.130 95 L HN 0.716 nan 8.230 nan 0.000 0.474 96 V N 3.896 124.055 119.914 0.407 0.000 3.048 96 V HA 0.566 5.385 4.120 1.164 0.000 0.241 96 V C 0.909 177.194 176.094 0.318 0.000 1.129 96 V CA 0.690 63.280 62.300 0.483 0.000 1.128 96 V CB -0.036 32.094 31.823 0.512 0.000 0.849 96 V HN 0.970 nan 8.190 nan 0.000 0.475 97 G N 0.055 108.973 108.800 0.197 0.000 2.488 97 G HA2 0.562 5.221 3.960 1.164 0.000 0.301 97 G HA3 0.562 5.221 3.960 1.164 0.000 0.301 97 G C -1.935 173.150 174.900 0.308 0.000 1.339 97 G CA -0.284 44.887 45.100 0.119 0.000 0.803 97 G HN 0.262 nan 8.290 nan 0.000 0.482 98 F N -1.237 118.816 119.950 0.171 0.000 2.613 98 F HA 0.885 6.110 4.527 1.164 0.000 0.310 98 F C -0.677 175.011 175.800 -0.187 0.000 1.085 98 F CA -1.443 56.584 58.000 0.046 0.000 0.945 98 F CB 2.025 40.998 39.000 -0.044 0.000 1.298 98 F HN 0.609 nan 8.300 nan 0.000 0.455 99 R N 1.907 122.038 120.500 -0.615 0.000 2.393 99 R HA 0.559 5.597 4.340 1.164 0.000 0.310 99 R C -0.499 175.583 176.300 -0.362 0.000 0.968 99 R CA -0.300 55.151 56.100 -1.082 0.000 0.867 99 R CB 1.675 30.738 30.300 -2.061 0.000 1.124 99 R HN 1.045 nan 8.270 nan 0.000 0.450 100 T N 1.186 115.597 114.554 -0.239 0.000 2.788 100 T HA 0.287 5.336 4.350 1.164 0.000 0.280 100 T C -1.866 172.771 174.700 -0.106 0.000 0.984 100 T CA -1.554 60.525 62.100 -0.036 0.000 0.972 100 T CB 1.207 70.118 68.868 0.072 0.000 1.039 100 T HN 0.381 nan 8.240 nan 0.000 0.530 101 P HA 0.102 nan 4.420 nan 0.000 0.220 101 P C 1.467 178.731 177.300 -0.061 0.000 1.148 101 P CA 0.790 63.857 63.100 -0.054 0.000 0.803 101 P CB -0.313 31.369 31.700 -0.029 0.000 0.782 102 G N -1.278 107.490 108.800 -0.053 0.000 3.026 102 G HA2 0.238 4.897 3.960 1.164 0.000 0.208 102 G HA3 0.238 4.897 3.960 1.164 0.000 0.208 102 G C 1.008 175.853 174.900 -0.092 0.000 1.169 102 G CA 0.303 45.371 45.100 -0.053 0.000 0.788 102 G HN 0.385 nan 8.290 nan 0.000 0.533 103 G N -1.096 107.614 108.800 -0.149 0.000 2.160 103 G HA2 -0.214 4.444 3.960 1.164 0.000 0.244 103 G HA3 -0.214 4.444 3.960 1.164 0.000 0.244 103 G C 0.049 174.785 174.900 -0.273 0.000 1.022 103 G CA 0.123 45.097 45.100 -0.210 0.000 0.741 103 G HN 0.727 nan 8.290 nan 0.000 0.508 104 V N -0.026 119.704 119.914 -0.306 0.000 2.394 104 V HA 0.600 5.418 4.120 1.164 0.000 0.282 104 V C 0.254 176.006 176.094 -0.571 0.000 1.031 104 V CA -0.759 61.313 62.300 -0.381 0.000 0.881 104 V CB 0.984 32.622 31.823 -0.308 0.000 0.982 104 V HN 0.308 nan 8.190 nan 0.000 0.451 105 W N 3.889 124.863 121.300 -0.542 0.000 2.351 105 W HA 0.508 5.866 4.660 1.164 0.000 0.311 105 W C -0.630 175.408 176.519 -0.802 0.000 1.168 105 W CA -0.246 56.769 57.345 -0.550 0.000 1.200 105 W CB 1.136 30.332 29.460 -0.439 0.000 1.221 105 W HN 0.550 nan 8.180 nan 0.000 0.519 106 W N 3.620 124.642 121.300 -0.464 0.000 2.411 106 W HA 0.366 5.724 4.660 1.164 0.000 0.317 106 W C -0.122 176.173 176.519 -0.373 0.000 1.030 106 W CA -0.813 56.207 57.345 -0.542 0.000 1.239 106 W CB 1.082 29.927 29.460 -1.024 0.000 1.304 106 W HN 0.175 nan 8.180 nan 0.000 0.437 107 E N 2.687 122.885 120.200 -0.003 0.000 2.195 107 E HA 0.381 5.430 4.350 1.164 0.000 0.271 107 E C -0.959 175.786 176.600 0.242 0.000 0.923 107 E CA -0.991 55.445 56.400 0.059 0.000 0.790 107 E CB 1.232 30.933 29.700 0.002 0.000 1.155 107 E HN 0.287 nan 8.360 nan 0.000 0.402 108 F N 2.455 122.567 119.950 0.270 0.000 2.571 108 F HA 0.339 5.565 4.527 1.165 0.000 0.384 108 F C 1.211 177.204 175.800 0.322 0.000 1.058 108 F CA 1.342 59.463 58.000 0.202 0.000 1.200 108 F CB 0.808 39.925 39.000 0.196 0.000 1.077 108 F HN 0.649 nan 8.300 nan 0.000 0.558 109 G N 3.337 112.344 108.800 0.344 0.000 2.362 109 G HA2 0.313 4.972 3.960 1.164 0.000 0.288 109 G HA3 0.313 4.972 3.960 1.164 0.000 0.288 109 G C -1.979 172.694 174.900 -0.378 0.000 1.305 109 G CA -1.054 43.960 45.100 -0.143 0.000 0.910 109 G HN 0.683 nan 8.290 nan 0.000 0.518 110 K N -0.581 119.216 120.400 -1.006 0.000 2.533 110 K HA 0.609 5.628 4.320 1.164 0.000 0.272 110 K C -1.582 174.317 176.600 -1.169 0.000 0.985 110 K CA -0.999 54.849 56.287 -0.732 0.000 0.876 110 K CB 1.871 34.186 32.500 -0.308 0.000 1.452 110 K HN 0.334 nan 8.250 nan 0.000 0.439 111 D N 0.400 120.452 120.400 -0.579 0.000 2.571 111 D HA 0.169 5.508 4.640 1.164 0.000 0.231 111 D C 1.226 177.349 176.300 -0.295 0.000 1.133 111 D CA 2.434 56.257 54.000 -0.296 0.000 0.862 111 D CB 0.560 41.348 40.800 -0.020 0.000 1.179 111 D HN 0.885 nan 8.370 nan 0.000 0.474 112 G N 1.920 110.619 108.800 -0.168 0.000 2.259 112 G HA2 -0.221 4.438 3.960 1.164 0.000 0.217 112 G HA3 -0.221 4.438 3.960 1.164 0.000 0.217 112 G C 0.229 175.042 174.900 -0.145 0.000 1.001 112 G CA -0.071 44.958 45.100 -0.119 0.000 0.627 112 G HN 0.527 nan 8.290 nan 0.000 0.501 113 D N 0.553 120.748 120.400 -0.343 0.000 2.433 113 D HA 0.592 5.931 4.640 1.164 0.000 0.255 113 D C 0.297 176.652 176.300 0.092 0.000 1.226 113 D CA 0.431 54.268 54.000 -0.271 0.000 1.015 113 D CB 0.528 40.917 40.800 -0.685 0.000 1.091 113 D HN 0.039 nan 8.370 nan 0.000 0.527 114 T N -0.160 114.504 114.554 0.183 0.000 2.770 114 T HA 0.245 5.293 4.350 1.164 0.000 0.283 114 T C -0.506 174.398 174.700 0.340 0.000 0.988 114 T CA -0.404 61.848 62.100 0.254 0.000 0.957 114 T CB 0.180 69.136 68.868 0.147 0.000 0.930 114 T HN 0.186 nan 8.240 nan 0.000 0.443 115 H N 2.369 121.594 119.070 0.258 0.000 2.886 115 H HA 0.167 5.421 4.556 1.164 0.000 0.329 115 H C 1.079 176.412 175.328 0.008 0.000 1.044 115 H CA -0.113 55.914 56.048 -0.035 0.000 1.456 115 H CB 0.731 30.299 29.762 -0.323 0.000 1.464 115 H HN 0.494 nan 8.280 nan 0.000 0.573 116 L N 2.901 124.222 121.223 0.164 0.000 2.357 116 L HA 0.124 5.163 4.340 1.164 0.000 0.211 116 L C 0.289 177.144 176.870 -0.025 0.000 1.075 116 L CA 0.243 55.180 54.840 0.162 0.000 0.830 116 L CB 0.119 42.371 42.059 0.321 0.000 0.996 116 L HN 0.427 nan 8.230 nan 0.000 0.467 117 L N -0.032 121.084 121.223 -0.179 0.000 2.417 117 L HA 0.328 5.366 4.340 1.164 0.000 0.268 117 L C 0.742 177.327 176.870 -0.474 0.000 1.158 117 L CA -0.322 54.219 54.840 -0.497 0.000 0.819 117 L CB 0.562 42.257 42.059 -0.607 0.000 1.112 117 L HN -0.025 nan 8.230 nan 0.000 0.458 118 G N -0.591 107.878 108.800 -0.551 0.000 2.753 118 G HA2 0.402 5.061 3.960 1.164 0.000 0.285 118 G HA3 0.402 5.061 3.960 1.164 0.000 0.285 118 G C -0.562 174.065 174.900 -0.454 0.000 1.344 118 G CA -0.318 44.533 45.100 -0.415 0.000 1.050 118 G HN 0.722 nan 8.290 nan 0.000 0.532 119 D N -0.932 119.289 120.400 -0.298 0.000 2.809 119 D HA -0.169 5.169 4.640 1.164 0.000 0.234 119 D C 0.253 176.438 176.300 -0.191 0.000 1.111 119 D CA 1.108 54.994 54.000 -0.191 0.000 0.726 119 D CB -1.657 39.091 40.800 -0.086 0.000 1.089 119 D HN 0.732 nan 8.370 nan 0.000 0.436 120 N N -1.582 116.953 118.700 -0.274 0.000 2.746 120 N HA -0.148 5.291 4.740 1.164 0.000 0.250 120 N C -2.401 172.853 175.510 -0.427 0.000 1.055 120 N CA 0.493 53.354 53.050 -0.315 0.000 0.699 120 N CB -0.120 38.236 38.487 -0.218 0.000 0.919 120 N HN 0.318 nan 8.380 nan 0.000 0.548 121 P HA 0.105 nan 4.420 nan 0.000 0.275 121 P C -0.461 176.367 177.300 -0.786 0.000 1.228 121 P CA 0.316 62.999 63.100 -0.694 0.000 0.786 121 P CB 0.852 32.069 31.700 -0.806 0.000 0.927 122 R N 1.750 121.841 120.500 -0.681 0.000 2.532 122 R HA 0.336 5.374 4.340 1.164 0.000 0.295 122 R C -0.448 175.732 176.300 -0.199 0.000 0.968 122 R CA -0.464 55.298 56.100 -0.564 0.000 0.916 122 R CB 1.073 30.738 30.300 -1.058 0.000 1.124 122 R HN 0.537 nan 8.270 nan 0.000 0.463 123 W N 3.215 124.578 121.300 0.105 0.000 2.287 123 W HA 0.126 5.484 4.660 1.164 0.000 0.313 123 W C 1.092 177.723 176.519 0.186 0.000 1.267 123 W CA -0.586 56.835 57.345 0.126 0.000 1.201 123 W CB 0.608 30.105 29.460 0.062 0.000 1.196 123 W HN 0.497 nan 8.180 nan 0.000 0.536 124 L N 3.233 124.677 121.223 0.368 0.000 2.291 124 L HA -0.024 5.014 4.340 1.164 0.000 0.214 124 L C 2.086 178.964 176.870 0.014 0.000 1.120 124 L CA 1.474 56.345 54.840 0.051 0.000 0.799 124 L CB -0.486 41.226 42.059 -0.577 0.000 0.925 124 L HN 1.000 nan 8.230 nan 0.000 0.446 125 G N -0.272 108.582 108.800 0.091 0.000 2.234 125 G HA2 -0.291 4.368 3.960 1.164 0.000 0.235 125 G HA3 -0.291 4.368 3.960 1.164 0.000 0.235 125 G C 0.203 175.229 174.900 0.211 0.000 0.997 125 G CA 0.147 45.346 45.100 0.165 0.000 0.623 125 G HN 0.325 nan 8.290 nan 0.000 0.514 126 F N -0.419 119.650 119.950 0.198 0.000 2.620 126 F HA 0.874 6.099 4.527 1.164 0.000 0.320 126 F C 0.604 176.555 175.800 0.252 0.000 1.069 126 F CA -1.116 56.987 58.000 0.170 0.000 0.953 126 F CB 0.772 39.872 39.000 0.167 0.000 1.322 126 F HN 0.340 nan 8.300 nan 0.000 0.479 127 G N -0.571 108.415 108.800 0.309 0.000 2.535 127 G HA2 0.433 5.092 3.960 1.164 0.000 0.303 127 G HA3 0.433 5.092 3.960 1.164 0.000 0.303 127 G C 0.492 175.322 174.900 -0.116 0.000 1.237 127 G CA -0.634 44.544 45.100 0.130 0.000 0.986 127 G HN 1.144 nan 8.290 nan 0.000 0.494 128 G N -1.083 107.322 108.800 -0.658 0.000 3.042 128 G HA2 0.103 4.762 3.960 1.164 0.000 0.212 128 G HA3 0.103 4.762 3.960 1.164 0.000 0.212 128 G C 0.894 175.539 174.900 -0.424 0.000 1.166 128 G CA -0.381 43.967 45.100 -1.254 0.000 0.767 128 G HN 0.456 nan 8.290 nan 0.000 0.546 129 R N -0.748 119.619 120.500 -0.222 0.000 2.679 129 R HA 0.111 5.150 4.340 1.164 0.000 0.268 129 R C 0.484 176.761 176.300 -0.038 0.000 1.044 129 R CA -0.312 55.714 56.100 -0.124 0.000 1.105 129 R CB 0.213 30.483 30.300 -0.050 0.000 0.989 129 R HN 0.219 nan 8.270 nan 0.000 0.447 130 Y N 1.402 121.719 120.300 0.029 0.000 2.716 130 Y HA -0.179 5.069 4.550 1.163 0.000 0.302 130 Y C 0.815 176.732 175.900 0.027 0.000 1.160 130 Y CA 1.075 59.204 58.100 0.048 0.000 1.362 130 Y CB 0.151 38.639 38.460 0.047 0.000 0.988 130 Y HN 0.604 nan 8.280 nan 0.000 0.546 131 Q N -2.808 117.077 119.800 0.142 0.000 2.043 131 Q HA 0.060 5.098 4.340 1.164 0.000 0.219 131 Q C 1.058 177.094 176.000 0.060 0.000 0.762 131 Q CA 0.158 56.017 55.803 0.094 0.000 0.943 131 Q CB 0.277 29.065 28.738 0.083 0.000 1.194 131 Q HN 0.146 nan 8.270 nan 0.000 0.447 132 D N 0.877 121.313 120.400 0.060 0.000 2.178 132 D HA -0.088 5.250 4.640 1.164 0.000 0.201 132 D C 1.482 177.817 176.300 0.059 0.000 0.980 132 D CA 1.031 55.078 54.000 0.079 0.000 0.842 132 D CB 0.499 41.373 40.800 0.123 0.000 0.948 132 D HN 0.272 nan 8.370 nan 0.000 0.472 133 L N 0.072 121.336 121.223 0.068 0.000 2.185 133 L HA 0.143 5.182 4.340 1.164 0.000 0.198 133 L C 1.964 178.849 176.870 0.025 0.000 1.079 133 L CA 0.567 55.440 54.840 0.056 0.000 0.780 133 L CB 0.120 42.249 42.059 0.117 0.000 0.955 133 L HN -0.037 nan 8.230 nan 0.000 0.462 134 I N -3.672 116.938 120.570 0.067 0.000 3.947 134 I HA 0.485 5.354 4.170 1.164 0.000 0.327 134 I C 0.963 177.097 176.117 0.028 0.000 1.519 134 I CA -0.030 61.297 61.300 0.044 0.000 1.122 134 I CB 0.142 38.183 38.000 0.068 0.000 1.146 134 I HN 0.236 nan 8.210 nan 0.000 0.442 135 G N 4.015 112.831 108.800 0.027 0.000 2.583 135 G HA2 -0.409 4.249 3.960 1.164 0.000 0.292 135 G HA3 -0.409 4.249 3.960 1.164 0.000 0.292 135 G C 0.118 175.033 174.900 0.025 0.000 1.203 135 G CA 0.863 45.974 45.100 0.019 0.000 0.987 135 G HN 0.746 nan 8.290 nan 0.000 0.554 136 N N 0.622 119.329 118.700 0.012 0.000 2.273 136 N HA 0.323 5.761 4.740 1.164 0.000 0.231 136 N C 0.057 175.566 175.510 -0.003 0.000 1.134 136 N CA 0.144 53.199 53.050 0.008 0.000 0.856 136 N CB 0.610 39.099 38.487 0.005 0.000 1.068 136 N HN 0.683 nan 8.380 nan 0.000 0.510 137 K N 0.557 120.955 120.400 -0.003 0.000 2.234 137 K HA 0.401 5.419 4.320 1.164 0.000 0.282 137 K C 0.741 177.323 176.600 -0.030 0.000 1.039 137 K CA -0.717 55.561 56.287 -0.014 0.000 0.928 137 K CB 1.207 33.700 32.500 -0.011 0.000 1.039 137 K HN 0.220 nan 8.250 nan 0.000 0.470 138 G N 1.485 110.257 108.800 -0.046 0.000 2.667 138 G HA2 0.036 4.695 3.960 1.164 0.000 0.250 138 G HA3 0.036 4.695 3.960 1.164 0.000 0.250 138 G C 0.809 175.644 174.900 -0.108 0.000 1.212 138 G CA -0.546 44.506 45.100 -0.081 0.000 0.874 138 G HN 0.454 nan 8.290 nan 0.000 0.561 139 L N 0.585 121.698 121.223 -0.183 0.000 2.265 139 L HA -0.049 4.989 4.340 1.164 0.000 0.215 139 L C 2.929 179.733 176.870 -0.111 0.000 1.117 139 L CA 1.592 56.309 54.840 -0.205 0.000 0.782 139 L CB -0.407 41.455 42.059 -0.329 0.000 0.914 139 L HN 0.790 nan 8.230 nan 0.000 0.441 140 E N -0.566 119.580 120.200 -0.089 0.000 2.463 140 E HA -0.199 4.849 4.350 1.164 0.000 0.201 140 E C 1.403 177.979 176.600 -0.040 0.000 1.045 140 E CA 1.519 57.884 56.400 -0.057 0.000 0.872 140 E CB -0.666 29.005 29.700 -0.048 0.000 0.797 140 E HN 0.597 nan 8.360 nan 0.000 0.538 141 T N -1.653 112.877 114.554 -0.039 0.000 3.107 141 T HA 0.200 5.249 4.350 1.164 0.000 0.249 141 T C 0.818 175.509 174.700 -0.016 0.000 1.096 141 T CA -0.234 61.852 62.100 -0.024 0.000 1.012 141 T CB 0.099 68.954 68.868 -0.021 0.000 0.977 141 T HN -0.033 nan 8.240 nan 0.000 0.527 142 V N 3.456 123.361 119.914 -0.014 0.000 2.356 142 V HA 0.245 5.063 4.120 1.164 0.000 0.258 142 V C 0.353 176.444 176.094 -0.004 0.000 1.065 142 V CA -0.533 61.768 62.300 0.001 0.000 0.935 142 V CB -0.008 31.829 31.823 0.023 0.000 1.061 142 V HN 0.403 nan 8.190 nan 0.000 0.484 143 T N 7.963 122.512 114.554 -0.008 0.000 2.779 143 T HA 0.486 5.535 4.350 1.164 0.000 0.296 143 T C 0.094 174.781 174.700 -0.022 0.000 0.938 143 T CA 0.137 62.229 62.100 -0.015 0.000 1.119 143 T CB 0.352 69.210 68.868 -0.016 0.000 0.891 143 T HN 0.485 nan 8.240 nan 0.000 0.526 144 M N 1.848 121.432 119.600 -0.028 0.000 2.852 144 M HA 0.783 5.961 4.480 1.164 0.000 0.301 144 M C 0.590 176.835 176.300 -0.093 0.000 1.229 144 M CA -0.644 54.631 55.300 -0.041 0.000 0.832 144 M CB 2.313 34.904 32.600 -0.016 0.000 1.726 144 M HN 0.851 nan 8.290 nan 0.000 0.497 145 G N -0.081 108.621 108.800 -0.163 0.000 2.359 145 G HA2 0.029 4.687 3.960 1.164 0.000 0.314 145 G HA3 0.029 4.687 3.960 1.164 0.000 0.314 145 G C -0.566 173.870 174.900 -0.774 0.000 1.364 145 G CA -0.612 44.239 45.100 -0.414 0.000 0.978 145 G HN 0.780 nan 8.290 nan 0.000 0.615 146 R N -0.100 119.592 120.500 -1.346 0.000 2.066 146 R HA 0.089 5.128 4.340 1.164 0.000 0.232 146 R C 2.916 178.955 176.300 -0.436 0.000 1.131 146 R CA 2.347 57.776 56.100 -1.118 0.000 0.955 146 R CB -0.502 29.237 30.300 -0.935 0.000 0.851 146 R HN 0.887 nan 8.270 nan 0.000 0.432 147 A N 1.349 123.961 122.820 -0.347 0.000 1.940 147 A HA -0.161 4.857 4.320 1.164 0.000 0.219 147 A C 1.904 179.388 177.584 -0.168 0.000 1.176 147 A CA 1.493 53.405 52.037 -0.208 0.000 0.631 147 A CB -0.376 18.518 19.000 -0.176 0.000 0.814 147 A HN 0.386 nan 8.150 nan 0.000 0.446 148 E N -0.823 119.269 120.200 -0.180 0.000 2.106 148 E HA -0.186 4.863 4.350 1.164 0.000 0.192 148 E C 1.967 178.510 176.600 -0.095 0.000 0.984 148 E CA 1.292 57.620 56.400 -0.120 0.000 0.806 148 E CB -0.361 29.274 29.700 -0.108 0.000 0.750 148 E HN 0.779 nan 8.360 nan 0.000 0.458 149 M N 0.424 119.964 119.600 -0.100 0.000 2.288 149 M HA -0.098 5.080 4.480 1.164 0.000 0.266 149 M C 1.907 178.175 176.300 -0.053 0.000 1.072 149 M CA 1.132 56.414 55.300 -0.029 0.000 1.132 149 M CB 0.058 32.709 32.600 0.086 0.000 1.386 149 M HN -0.050 nan 8.290 nan 0.000 0.432 150 T N 0.661 115.161 114.554 -0.089 0.000 2.708 150 T HA -0.106 4.943 4.350 1.164 0.000 0.266 150 T C 1.764 176.413 174.700 -0.085 0.000 1.037 150 T CA 1.312 63.356 62.100 -0.093 0.000 1.146 150 T CB -0.240 68.564 68.868 -0.107 0.000 0.865 150 T HN 0.465 nan 8.240 nan 0.000 0.435 151 R N 0.849 121.299 120.500 -0.085 0.000 2.092 151 R HA 0.092 5.131 4.340 1.164 0.000 0.231 151 R C 2.803 179.054 176.300 -0.081 0.000 1.119 151 R CA 1.113 57.167 56.100 -0.077 0.000 0.970 151 R CB -0.426 29.831 30.300 -0.073 0.000 0.864 151 R HN 0.353 nan 8.270 nan 0.000 0.440 152 A N 0.789 123.559 122.820 -0.083 0.000 1.877 152 A HA -0.108 4.910 4.320 1.164 0.000 0.216 152 A C 2.358 179.867 177.584 -0.126 0.000 1.186 152 A CA 1.335 53.312 52.037 -0.099 0.000 0.620 152 A CB -0.513 18.436 19.000 -0.084 0.000 0.822 152 A HN 0.097 nan 8.150 nan 0.000 0.443 153 V N 0.734 120.584 119.914 -0.107 0.000 2.307 153 V HA -0.292 4.526 4.120 1.164 0.000 0.245 153 V C 2.160 178.195 176.094 -0.099 0.000 1.045 153 V CA 2.286 64.519 62.300 -0.111 0.000 1.024 153 V CB -1.183 30.590 31.823 -0.084 0.000 0.651 153 V HN 0.647 nan 8.190 nan 0.000 0.449 154 N N -0.192 118.458 118.700 -0.083 0.000 2.166 154 N HA -0.215 5.223 4.740 1.164 0.000 0.186 154 N C 1.710 177.178 175.510 -0.069 0.000 1.019 154 N CA 1.289 54.298 53.050 -0.069 0.000 0.856 154 N CB -0.123 38.326 38.487 -0.063 0.000 0.993 154 N HN 0.486 nan 8.380 nan 0.000 0.426 155 D N 1.150 121.500 120.400 -0.084 0.000 2.091 155 D HA -0.053 5.286 4.640 1.164 0.000 0.199 155 D C 1.940 178.180 176.300 -0.101 0.000 0.980 155 D CA 0.799 54.748 54.000 -0.085 0.000 0.831 155 D CB 0.012 40.757 40.800 -0.092 0.000 0.987 155 D HN 0.183 nan 8.370 nan 0.000 0.460 156 L N 0.581 121.710 121.223 -0.158 0.000 2.275 156 L HA -0.070 4.969 4.340 1.164 0.000 0.215 156 L C 2.534 179.372 176.870 -0.054 0.000 1.119 156 L CA 0.765 55.475 54.840 -0.216 0.000 0.790 156 L CB -0.327 41.411 42.059 -0.534 0.000 0.919 156 L HN -0.007 nan 8.230 nan 0.000 0.443 157 A N 0.216 123.009 122.820 -0.046 0.000 2.125 157 A HA -0.147 4.872 4.320 1.164 0.000 0.219 157 A C 1.921 179.521 177.584 0.027 0.000 1.156 157 A CA 1.221 53.263 52.037 0.008 0.000 0.671 157 A CB -0.215 18.772 19.000 -0.022 0.000 0.794 157 A HN 0.410 nan 8.150 nan 0.000 0.459 158 K N -0.383 120.018 120.400 0.003 0.000 2.399 158 K HA 0.116 5.135 4.320 1.164 0.000 0.204 158 K C 0.078 176.679 176.600 0.002 0.000 1.023 158 K CA -0.374 55.917 56.287 0.008 0.000 1.127 158 K CB 0.300 32.793 32.500 -0.012 0.000 0.856 158 K HN 0.220 nan 8.250 nan 0.000 0.514 159 K N 3.770 124.163 120.400 -0.012 0.000 2.477 159 K HA -0.132 4.886 4.320 1.164 0.000 0.275 159 K C 0.054 176.614 176.600 -0.067 0.000 1.054 159 K CA 0.508 56.706 56.287 -0.150 0.000 1.135 159 K CB 0.382 32.635 32.500 -0.412 0.000 0.854 159 K HN -0.037 nan 8.250 nan 0.000 0.484 160 K N 4.070 124.422 120.400 -0.080 0.000 2.139 160 K HA 0.225 5.244 4.320 1.164 0.000 0.243 160 K C -0.158 176.492 176.600 0.083 0.000 0.983 160 K CA -0.407 55.905 56.287 0.041 0.000 0.890 160 K CB 1.036 33.549 32.500 0.022 0.000 1.090 160 K HN 0.631 nan 8.250 nan 0.000 0.445 161 K N 0.238 120.762 120.400 0.206 0.000 2.361 161 K HA 0.150 5.169 4.320 1.164 0.000 0.196 161 K C 0.366 177.063 176.600 0.162 0.000 1.039 161 K CA 0.097 56.554 56.287 0.284 0.000 1.001 161 K CB 0.019 32.671 32.500 0.253 0.000 0.795 161 K HN 0.302 nan 8.250 nan 0.000 0.495 162 M N 0.919 120.580 119.600 0.102 0.000 2.508 162 M HA 0.378 5.556 4.480 1.164 0.000 0.327 162 M C -1.101 175.230 176.300 0.053 0.000 1.160 162 M CA -0.978 54.367 55.300 0.075 0.000 0.980 162 M CB 1.679 34.316 32.600 0.061 0.000 1.693 162 M HN 0.058 nan 8.290 nan 0.000 0.452 163 A N 1.898 124.747 122.820 0.049 0.000 3.127 163 A HA 0.369 5.387 4.320 1.164 0.000 0.319 163 A C -0.109 177.495 177.584 0.033 0.000 1.104 163 A CA -0.489 51.568 52.037 0.034 0.000 0.802 163 A CB 0.145 19.162 19.000 0.027 0.000 1.193 163 A HN 0.699 nan 8.150 nan 0.000 0.479 164 T N 1.708 116.281 114.554 0.033 0.000 2.933 164 T HA 0.504 5.553 4.350 1.164 0.000 0.263 164 T C -0.018 174.694 174.700 0.020 0.000 0.925 164 T CA 1.315 63.430 62.100 0.025 0.000 1.156 164 T CB -1.282 67.601 68.868 0.025 0.000 0.916 164 T HN 1.589 nan 8.240 nan 0.000 0.601 165 L N 3.269 124.502 121.223 0.016 0.000 2.765 165 L HA 0.877 5.915 4.340 1.164 0.000 0.263 165 L C -0.533 176.343 176.870 0.009 0.000 1.068 165 L CA -1.296 53.551 54.840 0.012 0.000 0.903 165 L CB 1.369 43.434 42.059 0.010 0.000 1.512 165 L HN 0.380 nan 8.230 nan 0.000 0.404 166 E N 1.271 121.475 120.200 0.006 0.000 2.028 166 E HA 0.541 5.589 4.350 1.164 0.000 0.266 166 E C 0.929 177.532 176.600 0.005 0.000 0.962 166 E CA 0.541 56.945 56.400 0.006 0.000 0.784 166 E CB 1.250 30.952 29.700 0.005 0.000 1.114 166 E HN 0.986 nan 8.360 nan 0.000 0.414 167 E N 3.288 123.491 120.200 0.006 0.000 2.502 167 E HA -0.059 4.989 4.350 1.164 0.000 0.194 167 E C 0.976 177.578 176.600 0.005 0.000 1.062 167 E CA 0.591 56.994 56.400 0.005 0.000 0.867 167 E CB -0.357 29.347 29.700 0.006 0.000 0.888 167 E HN 0.549 nan 8.360 nan 0.000 0.510 168 E N -0.478 119.725 120.200 0.005 0.000 2.299 168 E HA -0.068 4.981 4.350 1.164 0.000 0.193 168 E C 1.901 178.503 176.600 0.003 0.000 0.998 168 E CA 0.799 57.202 56.400 0.004 0.000 0.851 168 E CB 0.188 29.891 29.700 0.005 0.000 0.795 168 E HN 0.464 nan 8.360 nan 0.000 0.492 169 E N 0.770 120.971 120.200 0.003 0.000 2.072 169 E HA -0.061 4.988 4.350 1.164 0.000 0.191 169 E C 0.625 177.226 176.600 0.001 0.000 0.985 169 E CA 1.340 57.741 56.400 0.002 0.000 0.801 169 E CB 0.421 30.122 29.700 0.001 0.000 0.750 169 E HN 0.137 nan 8.360 nan 0.000 0.452 178 E N 0.587 120.788 120.200 0.001 0.000 2.349 178 E HA 0.525 5.574 4.350 1.164 0.000 0.201 178 E C 0.678 177.278 176.600 0.000 0.000 1.087 178 E CA 0.317 56.718 56.400 0.001 0.000 1.128 178 E CB 0.345 30.046 29.700 0.001 0.000 1.188 178 E HN 0.608 nan 8.360 nan 0.000 0.445 179 A N 0.352 123.172 122.820 0.000 0.000 3.215 179 A HA 0.681 5.700 4.320 1.164 0.000 0.269 179 A C 1.817 179.401 177.584 0.000 0.000 1.517 179 A CA 0.438 52.475 52.037 -0.000 0.000 1.221 179 A CB -0.505 18.495 19.000 -0.001 0.000 1.160 179 A HN 0.776 nan 8.150 nan 0.000 0.620 180 A N 0.327 123.147 122.820 0.001 0.000 1.972 180 A HA -0.141 4.877 4.320 1.164 0.000 0.219 180 A C 1.627 179.211 177.584 0.001 0.000 1.169 180 A CA 2.027 54.065 52.037 0.001 0.000 0.635 180 A CB -0.287 18.713 19.000 0.001 0.000 0.810 180 A HN 0.566 nan 8.150 nan 0.000 0.446 181 D N -0.375 120.025 120.400 -0.000 0.000 2.097 181 D HA -0.081 5.257 4.640 1.164 0.000 0.197 181 D C 1.895 178.194 176.300 -0.002 0.000 0.984 181 D CA 0.850 54.849 54.000 -0.001 0.000 0.826 181 D CB -0.134 40.664 40.800 -0.002 0.000 0.973 181 D HN 0.370 nan 8.370 nan 0.000 0.460 182 L N 0.252 121.474 121.223 -0.002 0.000 2.017 182 L HA -0.162 4.876 4.340 1.164 0.000 0.208 182 L C 2.355 179.225 176.870 -0.001 0.000 1.073 182 L CA 1.167 56.006 54.840 -0.003 0.000 0.745 182 L CB -0.391 41.667 42.059 -0.003 0.000 0.894 182 L HN 0.047 nan 8.230 nan 0.000 0.432 183 A N -0.241 122.580 122.820 0.001 0.000 1.917 183 A HA -0.245 4.773 4.320 1.164 0.000 0.219 183 A C 2.367 179.953 177.584 0.004 0.000 1.182 183 A CA 1.988 54.027 52.037 0.003 0.000 0.633 183 A CB -0.671 18.331 19.000 0.004 0.000 0.819 183 A HN 0.493 nan 8.150 nan 0.000 0.448 184 A N -0.784 122.038 122.820 0.003 0.000 2.016 184 A HA 0.371 5.390 4.320 1.164 0.000 0.217 184 A C 2.387 179.973 177.584 0.002 0.000 1.162 184 A CA 1.494 53.533 52.037 0.003 0.000 0.662 184 A CB -0.703 18.298 19.000 0.003 0.000 0.812 184 A HN 0.945 nan 8.150 nan 0.000 0.450 185 A N 0.107 122.926 122.820 -0.001 0.000 1.898 185 A HA 0.224 5.243 4.320 1.164 0.000 0.216 185 A C 2.462 180.044 177.584 -0.004 0.000 1.181 185 A CA 1.785 53.819 52.037 -0.004 0.000 0.620 185 A CB -0.913 18.083 19.000 -0.007 0.000 0.819 185 A HN 0.937 nan 8.150 nan 0.000 0.442 186 A N -0.100 122.719 122.820 -0.001 0.000 1.902 186 A HA 0.181 5.199 4.320 1.164 0.000 0.217 186 A C 2.475 180.063 177.584 0.007 0.000 1.181 186 A CA 1.999 54.036 52.037 0.001 0.000 0.623 186 A CB -0.934 18.067 19.000 0.003 0.000 0.818 186 A HN 1.011 nan 8.150 nan 0.000 0.443 187 A N -0.418 122.408 122.820 0.010 0.000 1.930 187 A HA 0.230 5.249 4.320 1.164 0.000 0.217 187 A C 2.390 179.984 177.584 0.017 0.000 1.175 187 A CA 1.933 53.979 52.037 0.016 0.000 0.627 187 A CB -0.728 18.281 19.000 0.015 0.000 0.815 187 A HN 1.005 nan 8.150 nan 0.000 0.443 188 A N -1.671 121.155 122.820 0.011 0.000 2.030 188 A HA 0.156 5.174 4.320 1.164 0.000 0.215 188 A C 0.961 178.548 177.584 0.005 0.000 1.164 188 A CA 1.342 53.385 52.037 0.010 0.000 0.697 188 A CB 0.066 19.069 19.000 0.005 0.000 0.827 188 A HN 0.306 nan 8.150 nan 0.000 0.457 189 D N -1.667 118.730 120.400 -0.004 0.000 2.772 189 D HA 0.322 5.660 4.640 1.164 0.000 0.326 189 D C -2.079 174.207 176.300 -0.022 0.000 1.207 189 D CA -1.488 52.498 54.000 -0.022 0.000 0.777 189 D CB 0.638 41.416 40.800 -0.035 0.000 1.169 189 D HN 0.022 nan 8.370 nan 0.000 0.506 190 P HA -0.111 nan 4.420 nan 0.000 0.215 190 P C 0.593 177.890 177.300 -0.006 0.000 1.153 190 P CA 1.083 64.188 63.100 0.008 0.000 0.853 190 P CB 0.270 31.992 31.700 0.037 0.000 0.788 191 Q N -1.144 118.648 119.800 -0.014 0.000 2.296 191 Q HA 0.367 5.405 4.340 1.164 0.000 0.273 191 Q C 1.373 177.293 176.000 -0.134 0.000 0.900 191 Q CA -0.048 55.732 55.803 -0.038 0.000 0.993 191 Q CB 0.038 28.819 28.738 0.072 0.000 1.132 191 Q HN 0.148 nan 8.270 nan 0.000 0.439 192 A N 1.303 124.058 122.820 -0.108 0.000 1.908 192 A HA -0.265 4.754 4.320 1.164 0.000 0.218 192 A C 1.838 179.363 177.584 -0.098 0.000 1.181 192 A CA 2.086 54.053 52.037 -0.116 0.000 0.627 192 A CB -0.374 18.582 19.000 -0.073 0.000 0.818 192 A HN 0.419 nan 8.150 nan 0.000 0.445 193 D N -1.205 119.152 120.400 -0.071 0.000 2.104 193 D HA -0.119 5.219 4.640 1.164 0.000 0.194 193 D C 1.955 178.216 176.300 -0.064 0.000 0.994 193 D CA 2.056 56.020 54.000 -0.061 0.000 0.830 193 D CB -0.202 40.567 40.800 -0.052 0.000 0.959 193 D HN 0.353 nan 8.370 nan 0.000 0.452 194 T N -0.090 114.429 114.554 -0.058 0.000 2.708 194 T HA -0.116 4.933 4.350 1.164 0.000 0.266 194 T C 1.843 176.542 174.700 -0.003 0.000 1.037 194 T CA 1.213 63.297 62.100 -0.026 0.000 1.146 194 T CB -0.189 68.713 68.868 0.056 0.000 0.865 194 T HN 0.195 nan 8.240 nan 0.000 0.435 195 K N 1.008 121.347 120.400 -0.103 0.000 2.113 195 K HA -0.101 4.917 4.320 1.164 0.000 0.208 195 K C 2.715 179.304 176.600 -0.018 0.000 1.047 195 K CA 1.370 57.584 56.287 -0.121 0.000 0.928 195 K CB -0.276 32.020 32.500 -0.339 0.000 0.716 195 K HN 0.213 nan 8.250 nan 0.000 0.446 196 S N 0.867 116.542 115.700 -0.043 0.000 2.355 196 S HA -0.101 5.068 4.470 1.164 0.000 0.222 196 S C 1.810 176.402 174.600 -0.014 0.000 1.031 196 S CA 1.120 59.307 58.200 -0.022 0.000 0.993 196 S CB 0.076 63.254 63.200 -0.037 0.000 0.859 196 S HN 0.117 nan 8.310 nan 0.000 0.453 197 K N 1.158 121.535 120.400 -0.038 0.000 2.097 197 K HA 0.101 5.120 4.320 1.164 0.000 0.205 197 K C 2.123 178.691 176.600 -0.053 0.000 1.050 197 K CA 0.747 56.997 56.287 -0.061 0.000 0.938 197 K CB -0.799 31.636 32.500 -0.108 0.000 0.718 197 K HN 0.420 nan 8.250 nan 0.000 0.442 198 L N 0.355 121.567 121.223 -0.020 0.000 2.056 198 L HA -0.096 4.942 4.340 1.164 0.000 0.207 198 L C 2.307 179.234 176.870 0.095 0.000 1.078 198 L CA 0.632 55.492 54.840 0.034 0.000 0.749 198 L CB -0.325 41.841 42.059 0.179 0.000 0.901 198 L HN -0.078 nan 8.230 nan 0.000 0.433 199 V N -0.287 119.693 119.914 0.111 0.000 3.305 199 V HA -0.170 4.649 4.120 1.164 0.000 0.269 199 V C 2.144 178.306 176.094 0.114 0.000 1.157 199 V CA 1.341 63.721 62.300 0.133 0.000 1.157 199 V CB -0.370 31.552 31.823 0.163 0.000 0.772 199 V HN 0.399 nan 8.190 nan 0.000 0.498 200 K N -0.576 119.862 120.400 0.063 0.000 2.137 200 K HA 0.111 5.130 4.320 1.164 0.000 0.202 200 K C 1.879 178.514 176.600 0.058 0.000 1.052 200 K CA 0.974 57.290 56.287 0.049 0.000 0.961 200 K CB -0.011 32.496 32.500 0.012 0.000 0.741 200 K HN 0.395 nan 8.250 nan 0.000 0.452 201 L N 0.571 121.819 121.223 0.042 0.000 2.179 201 L HA -0.083 4.956 4.340 1.164 0.000 0.208 201 L C 2.210 179.111 176.870 0.052 0.000 1.096 201 L CA 0.429 55.298 54.840 0.049 0.000 0.779 201 L CB -0.312 41.751 42.059 0.006 0.000 0.922 201 L HN -0.065 nan 8.230 nan 0.000 0.443 202 V N -0.394 119.540 119.914 0.033 0.000 2.343 202 V HA -0.232 4.587 4.120 1.164 0.000 0.247 202 V C 2.391 178.518 176.094 0.056 0.000 1.051 202 V CA 1.543 63.820 62.300 -0.037 0.000 1.036 202 V CB -0.203 31.553 31.823 -0.111 0.000 0.654 202 V HN 0.200 nan 8.190 nan 0.000 0.451 203 V N -0.879 119.120 119.914 0.143 0.000 2.346 203 V HA -0.232 4.587 4.120 1.164 0.000 0.244 203 V C 2.302 178.483 176.094 0.145 0.000 1.037 203 V CA 2.018 64.423 62.300 0.175 0.000 1.029 203 V CB -0.509 31.408 31.823 0.157 0.000 0.663 203 V HN 0.420 nan 8.190 nan 0.000 0.454 204 M N -0.683 118.996 119.600 0.131 0.000 2.132 204 M HA -0.117 5.061 4.480 1.164 0.000 0.263 204 M C 2.012 178.476 176.300 0.274 0.000 1.065 204 M CA 1.569 56.969 55.300 0.167 0.000 1.122 204 M CB -0.260 32.421 32.600 0.135 0.000 1.365 204 M HN 0.253 nan 8.290 nan 0.000 0.411 205 V N -1.102 118.931 119.914 0.197 0.000 2.423 205 V HA -0.153 4.666 4.120 1.164 0.000 0.233 205 V C 2.275 178.428 176.094 0.098 0.000 1.067 205 V CA 1.096 63.504 62.300 0.179 0.000 1.073 205 V CB -0.519 31.402 31.823 0.163 0.000 0.715 205 V HN 0.495 nan 8.190 nan 0.000 0.485 206 C N 0.527 119.848 119.300 0.035 0.000 2.413 206 C HA -0.142 5.016 4.460 1.164 0.000 0.278 206 C C 2.765 177.776 174.990 0.035 0.000 1.224 206 C CA 0.917 59.925 59.018 -0.017 0.000 1.732 206 C CB -1.061 26.593 27.740 -0.142 0.000 2.050 206 C HN 0.589 nan 8.230 nan 0.000 0.463 207 E N 0.524 120.794 120.200 0.116 0.000 2.268 207 E HA -0.055 4.994 4.350 1.164 0.000 0.195 207 E C 2.305 179.063 176.600 0.264 0.000 0.995 207 E CA 1.292 57.834 56.400 0.236 0.000 0.836 207 E CB -0.653 29.191 29.700 0.240 0.000 0.763 207 E HN 0.765 nan 8.360 nan 0.000 0.491 208 G N 1.068 109.990 108.800 0.203 0.000 2.403 208 G HA2 -0.162 4.497 3.960 1.164 0.000 0.216 208 G HA3 -0.162 4.497 3.960 1.164 0.000 0.216 208 G C 1.712 176.687 174.900 0.126 0.000 1.154 208 G CA 0.202 45.438 45.100 0.228 0.000 0.784 208 G HN 0.153 nan 8.290 nan 0.000 0.538 209 L N -0.520 120.738 121.223 0.059 0.000 2.072 209 L HA 0.077 5.115 4.340 1.164 0.000 0.205 209 L C 3.134 180.003 176.870 -0.001 0.000 1.079 209 L CA 0.682 55.518 54.840 -0.007 0.000 0.752 209 L CB -0.285 41.753 42.059 -0.034 0.000 0.906 209 L HN 0.098 nan 8.230 nan 0.000 0.436 210 R N -0.482 119.998 120.500 -0.033 0.000 2.066 210 R HA -0.041 4.998 4.340 1.164 0.000 0.232 210 R C -0.102 176.079 176.300 -0.198 0.000 1.131 210 R CA 0.995 56.979 56.100 -0.194 0.000 0.955 210 R CB -0.096 29.850 30.300 -0.591 0.000 0.851 210 R HN 0.066 nan 8.270 nan 0.000 0.432 211 F N 0.818 120.814 119.950 0.077 0.000 2.427 211 F HA 0.200 5.424 4.527 1.161 0.000 0.346 211 F C 0.919 176.778 175.800 0.098 0.000 1.120 211 F CA -1.111 56.962 58.000 0.122 0.000 1.033 211 F CB 1.197 40.273 39.000 0.125 0.000 1.126 211 F HN 0.088 nan 8.300 nan 0.000 0.462 212 N N -0.671 118.173 118.700 0.240 0.000 2.515 212 N HA -0.117 5.322 4.740 1.164 0.000 0.185 212 N C 1.520 177.139 175.510 0.182 0.000 1.109 212 N CA 0.677 53.826 53.050 0.166 0.000 0.903 212 N CB 0.026 38.579 38.487 0.109 0.000 0.969 212 N HN 0.640 nan 8.380 nan 0.000 0.450 213 T N -0.322 114.376 114.554 0.241 0.000 2.942 213 T HA 0.042 5.090 4.350 1.164 0.000 0.265 213 T C 1.696 176.484 174.700 0.148 0.000 1.062 213 T CA 0.569 62.777 62.100 0.180 0.000 1.139 213 T CB -0.110 68.871 68.868 0.188 0.000 0.883 213 T HN 0.095 nan 8.240 nan 0.000 0.468 214 V N 1.900 121.925 119.914 0.185 0.000 2.446 214 V HA -0.042 4.776 4.120 1.164 0.000 0.244 214 V C 2.900 179.111 176.094 0.195 0.000 1.039 214 V CA 1.818 64.206 62.300 0.147 0.000 1.045 214 V CB -0.509 31.404 31.823 0.150 0.000 0.681 214 V HN 0.687 nan 8.190 nan 0.000 0.459 215 S N 0.513 116.354 115.700 0.234 0.000 2.399 215 S HA -0.211 4.958 4.470 1.164 0.000 0.231 215 S C 2.043 176.795 174.600 0.253 0.000 1.022 215 S CA 1.188 59.568 58.200 0.299 0.000 0.983 215 S CB -0.461 62.819 63.200 0.135 0.000 0.803 215 S HN 0.542 nan 8.310 nan 0.000 0.480 216 R N 0.752 121.351 120.500 0.165 0.000 2.075 216 R HA -0.006 5.033 4.340 1.164 0.000 0.232 216 R C 2.483 178.857 176.300 0.124 0.000 1.126 216 R CA 1.756 57.934 56.100 0.129 0.000 0.963 216 R CB -0.940 29.419 30.300 0.100 0.000 0.858 216 R HN 0.468 nan 8.270 nan 0.000 0.435 217 T N 0.706 115.327 114.554 0.111 0.000 2.812 217 T HA -0.052 4.997 4.350 1.164 0.000 0.264 217 T C 1.978 176.724 174.700 0.076 0.000 1.042 217 T CA 1.028 63.177 62.100 0.082 0.000 1.140 217 T CB -0.038 68.865 68.868 0.059 0.000 0.870 217 T HN -0.014 nan 8.240 nan 0.000 0.445 218 V N 1.717 121.674 119.914 0.072 0.000 2.515 218 V HA -0.124 4.695 4.120 1.164 0.000 0.250 218 V C 2.277 178.357 176.094 -0.024 0.000 1.058 218 V CA 1.783 64.059 62.300 -0.039 0.000 1.064 218 V CB -0.503 31.169 31.823 -0.252 0.000 0.675 218 V HN 0.476 nan 8.190 nan 0.000 0.461 219 D N 0.241 120.730 120.400 0.148 0.000 2.162 219 D HA -0.060 5.278 4.640 1.164 0.000 0.203 219 D C 2.145 178.559 176.300 0.190 0.000 0.967 219 D CA 1.193 55.338 54.000 0.241 0.000 0.840 219 D CB -0.081 40.899 40.800 0.300 0.000 0.972 219 D HN 0.328 nan 8.370 nan 0.000 0.482 220 A N -0.097 122.809 122.820 0.143 0.000 1.940 220 A HA 0.042 5.061 4.320 1.164 0.000 0.219 220 A C 2.139 179.792 177.584 0.116 0.000 1.176 220 A CA 1.759 53.865 52.037 0.116 0.000 0.631 220 A CB -0.838 18.215 19.000 0.088 0.000 0.814 220 A HN 0.346 nan 8.150 nan 0.000 0.446 221 G N -2.954 105.914 108.800 0.112 0.000 3.502 221 G HA2 0.267 4.926 3.960 1.164 0.000 0.267 221 G HA3 0.267 4.926 3.960 1.164 0.000 0.267 221 G C 0.829 175.790 174.900 0.102 0.000 1.090 221 G CA 0.131 45.284 45.100 0.089 0.000 0.795 221 G HN 0.377 nan 8.290 nan 0.000 0.535 222 F N 1.351 121.286 119.950 -0.024 0.000 2.192 222 F HA -0.094 5.131 4.527 1.164 0.000 0.301 222 F C 1.708 177.503 175.800 -0.008 0.000 1.079 222 F CA 1.141 59.114 58.000 -0.045 0.000 1.303 222 F CB 0.461 39.452 39.000 -0.015 0.000 1.024 222 F HN 0.126 nan 8.300 nan 0.000 0.494 223 N N -0.164 118.574 118.700 0.063 0.000 2.204 223 N HA 0.048 5.487 4.740 1.164 0.000 0.219 223 N C 0.013 175.496 175.510 -0.044 0.000 1.151 223 N CA 0.501 53.536 53.050 -0.025 0.000 0.867 223 N CB 0.137 38.664 38.487 0.068 0.000 1.043 223 N HN 0.104 nan 8.380 nan 0.000 0.516 224 S N -0.132 115.547 115.700 -0.035 0.000 2.572 224 S HA 0.026 5.194 4.470 1.164 0.000 0.279 224 S C 1.192 175.729 174.600 -0.106 0.000 1.341 224 S CA -0.444 57.734 58.200 -0.035 0.000 1.043 224 S CB 2.007 65.211 63.200 0.008 0.000 0.887 224 S HN 0.238 nan 8.310 nan 0.000 0.516 225 Q N 0.615 120.318 119.800 -0.160 0.000 2.291 225 Q HA -0.143 4.895 4.340 1.164 0.000 0.205 225 Q C 0.397 176.083 176.000 -0.524 0.000 0.970 225 Q CA 1.434 57.025 55.803 -0.353 0.000 0.876 225 Q CB -0.099 28.366 28.738 -0.455 0.000 0.935 225 Q HN 0.976 nan 8.270 nan 0.000 0.455 226 H N -1.442 117.604 119.070 -0.039 0.000 2.581 226 H HA 0.390 5.644 4.556 1.164 0.000 0.275 226 H C 0.217 175.517 175.328 -0.045 0.000 1.126 226 H CA 0.062 56.086 56.048 -0.039 0.000 1.097 226 H CB 1.118 30.863 29.762 -0.028 0.000 1.626 226 H HN 0.397 nan 8.280 nan 0.000 0.565 227 G N 0.312 109.109 108.800 -0.005 0.000 2.796 227 G HA2 -0.098 4.560 3.960 1.164 0.000 0.571 227 G HA3 -0.098 4.560 3.960 1.164 0.000 0.571 227 G C -1.191 173.709 174.900 -0.000 0.000 1.370 227 G CA -0.333 44.750 45.100 -0.027 0.000 0.856 227 G HN 0.472 nan 8.290 nan 0.000 0.538 228 V N 0.166 120.073 119.914 -0.011 0.000 3.012 228 V HA 0.960 5.779 4.120 1.164 0.000 0.307 228 V C 0.254 176.346 176.094 -0.002 0.000 1.166 228 V CA 1.121 63.423 62.300 0.004 0.000 0.974 228 V CB 2.351 34.182 31.823 0.014 0.000 1.040 228 V HN 2.425 nan 8.190 nan 0.000 0.428 229 T N 3.321 117.875 114.554 0.001 0.000 2.883 229 T HA 0.753 5.801 4.350 1.164 0.000 0.296 229 T C -0.892 173.803 174.700 -0.008 0.000 1.117 229 T CA -0.844 61.252 62.100 -0.007 0.000 1.006 229 T CB 1.590 70.450 68.868 -0.012 0.000 1.191 229 T HN 0.668 nan 8.240 nan 0.000 0.508 230 L N 2.285 123.495 121.223 -0.022 0.000 2.325 230 L HA 0.560 5.599 4.340 1.164 0.000 0.279 230 L C 1.374 178.223 176.870 -0.036 0.000 1.054 230 L CA -1.003 53.820 54.840 -0.030 0.000 0.804 230 L CB 1.258 43.285 42.059 -0.054 0.000 1.200 230 L HN 1.018 nan 8.230 nan 0.000 0.436 231 T N -1.192 113.345 114.554 -0.028 0.000 2.701 231 T HA 0.114 5.163 4.350 1.164 0.000 0.303 231 T C 1.326 176.003 174.700 -0.039 0.000 1.030 231 T CA -0.706 61.379 62.100 -0.024 0.000 1.010 231 T CB 0.892 69.752 68.868 -0.012 0.000 1.007 231 T HN 0.263 nan 8.240 nan 0.000 0.532 232 V N 1.540 121.435 119.914 -0.033 0.000 2.287 232 V HA -0.183 4.635 4.120 1.164 0.000 0.248 232 V C 3.077 179.147 176.094 -0.041 0.000 1.053 232 V CA 2.587 64.864 62.300 -0.039 0.000 1.027 232 V CB -1.389 30.418 31.823 -0.027 0.000 0.646 232 V HN 1.115 nan 8.190 nan 0.000 0.447 233 T N -0.769 113.770 114.554 -0.025 0.000 2.746 233 T HA -0.248 4.801 4.350 1.164 0.000 0.267 233 T C 1.909 176.591 174.700 -0.030 0.000 1.039 233 T CA 1.572 63.662 62.100 -0.016 0.000 1.142 233 T CB -0.238 68.632 68.868 0.002 0.000 0.866 233 T HN 0.547 nan 8.240 nan 0.000 0.444 234 Q N 0.210 119.984 119.800 -0.044 0.000 2.050 234 Q HA -0.050 4.988 4.340 1.164 0.000 0.202 234 Q C 2.791 178.704 176.000 -0.146 0.000 0.980 234 Q CA 1.401 57.158 55.803 -0.077 0.000 0.840 234 Q CB -0.510 28.188 28.738 -0.066 0.000 0.898 234 Q HN 0.602 nan 8.270 nan 0.000 0.424 235 G N 1.271 109.989 108.800 -0.136 0.000 2.440 235 G HA2 -0.277 4.382 3.960 1.164 0.000 0.218 235 G HA3 -0.277 4.382 3.960 1.164 0.000 0.218 235 G C 1.342 176.141 174.900 -0.168 0.000 1.154 235 G CA 0.850 45.838 45.100 -0.187 0.000 0.767 235 G HN 0.207 nan 8.290 nan 0.000 0.552 236 K N -0.028 120.312 120.400 -0.099 0.000 2.148 236 K HA -0.040 4.978 4.320 1.164 0.000 0.204 236 K C 2.794 179.379 176.600 -0.026 0.000 1.050 236 K CA 1.200 57.453 56.287 -0.055 0.000 0.942 236 K CB -0.066 32.419 32.500 -0.025 0.000 0.724 236 K HN 0.414 nan 8.250 nan 0.000 0.446 237 Q N -0.071 119.708 119.800 -0.035 0.000 2.083 237 Q HA -0.087 4.952 4.340 1.164 0.000 0.198 237 Q C 2.098 178.093 176.000 -0.008 0.000 0.969 237 Q CA 1.098 56.923 55.803 0.036 0.000 0.838 237 Q CB -0.025 28.750 28.738 0.061 0.000 0.900 237 Q HN 0.058 nan 8.270 nan 0.000 0.436 238 V N 1.621 121.334 119.914 -0.334 0.000 2.324 238 V HA -0.296 4.522 4.120 1.164 0.000 0.250 238 V C 2.019 178.110 176.094 -0.005 0.000 1.060 238 V CA 1.932 63.856 62.300 -0.627 0.000 1.042 238 V CB -0.496 30.972 31.823 -0.592 0.000 0.650 238 V HN 0.410 nan 8.190 nan 0.000 0.450 239 Q N -0.744 119.054 119.800 -0.003 0.000 2.488 239 Q HA -0.057 4.981 4.340 1.164 0.000 0.211 239 Q C 1.094 177.206 176.000 0.186 0.000 0.967 239 Q CA 0.510 56.377 55.803 0.107 0.000 0.926 239 Q CB 0.097 28.839 28.738 0.008 0.000 0.992 239 Q HN 0.413 nan 8.270 nan 0.000 0.506 240 K N -0.881 119.655 120.400 0.226 0.000 2.618 240 K HA 0.003 5.022 4.320 1.164 0.000 0.207 240 K C 0.421 177.219 176.600 0.329 0.000 1.058 240 K CA -0.285 56.133 56.287 0.219 0.000 1.086 240 K CB -0.002 32.582 32.500 0.141 0.000 0.827 240 K HN 0.256 nan 8.250 nan 0.000 0.481 241 W N 2.564 124.046 121.300 0.304 0.000 2.305 241 W HA -0.252 5.112 4.660 1.174 0.000 0.308 241 W C 0.827 177.411 176.519 0.109 0.000 1.226 241 W CA 2.032 59.557 57.345 0.301 0.000 1.253 241 W CB 0.180 29.840 29.460 0.335 0.000 1.146 241 W HN 0.143 nan 8.180 nan 0.000 0.507 242 D N -0.880 119.556 120.400 0.060 0.000 2.117 242 D HA -0.171 5.168 4.640 1.164 0.000 0.198 242 D C 2.164 178.352 176.300 -0.187 0.000 0.982 242 D CA 1.637 55.522 54.000 -0.191 0.000 0.828 242 D CB -0.518 40.250 40.800 -0.053 0.000 0.967 242 D HN 0.195 nan 8.370 nan 0.000 0.464 243 R N 0.244 120.704 120.500 -0.066 0.000 2.075 243 R HA -0.020 5.019 4.340 1.164 0.000 0.232 243 R C 2.303 178.549 176.300 -0.091 0.000 1.126 243 R CA 0.759 56.816 56.100 -0.072 0.000 0.963 243 R CB -0.281 30.008 30.300 -0.018 0.000 0.858 243 R HN 0.251 nan 8.270 nan 0.000 0.435 244 I N -0.091 120.458 120.570 -0.034 0.000 3.001 244 I HA -0.065 4.804 4.170 1.164 0.000 0.268 244 I C 1.265 177.329 176.117 -0.088 0.000 1.267 244 I CA 1.192 62.486 61.300 -0.010 0.000 1.472 244 I CB 0.206 38.288 38.000 0.136 0.000 1.089 244 I HN 0.029 nan 8.210 nan 0.000 0.468 245 S N 0.944 116.502 115.700 -0.236 0.000 2.395 245 S HA -0.051 5.117 4.470 1.164 0.000 0.225 245 S C 1.878 176.410 174.600 -0.112 0.000 1.027 245 S CA 1.010 59.046 58.200 -0.273 0.000 0.965 245 S CB -0.128 62.706 63.200 -0.610 0.000 0.812 245 S HN 0.488 nan 8.310 nan 0.000 0.482 246 K N 1.553 121.842 120.400 -0.184 0.000 2.057 246 K HA 0.013 5.032 4.320 1.164 0.000 0.207 246 K C 2.356 178.880 176.600 -0.128 0.000 1.049 246 K CA 1.185 57.370 56.287 -0.170 0.000 0.931 246 K CB -0.301 32.082 32.500 -0.194 0.000 0.714 246 K HN 0.311 nan 8.250 nan 0.000 0.440 247 A N 1.648 124.340 122.820 -0.212 0.000 1.933 247 A HA -0.118 4.900 4.320 1.164 0.000 0.218 247 A C 2.386 179.821 177.584 -0.247 0.000 1.175 247 A CA 1.757 53.532 52.037 -0.437 0.000 0.628 247 A CB -0.653 17.960 19.000 -0.645 0.000 0.814 247 A HN 0.332 nan 8.150 nan 0.000 0.444 248 A N -1.019 121.801 122.820 0.001 0.000 1.917 248 A HA -0.094 4.925 4.320 1.164 0.000 0.219 248 A C 1.941 179.528 177.584 0.006 0.000 1.182 248 A CA 1.738 53.835 52.037 0.100 0.000 0.633 248 A CB -0.753 18.277 19.000 0.050 0.000 0.819 248 A HN 0.477 nan 8.150 nan 0.000 0.448 249 F N -0.353 119.507 119.950 -0.150 0.000 2.206 249 F HA -0.038 5.181 4.527 1.154 0.000 0.298 249 F C 2.345 178.077 175.800 -0.114 0.000 1.090 249 F CA 1.486 59.382 58.000 -0.173 0.000 1.323 249 F CB -0.278 38.587 39.000 -0.225 0.000 1.028 249 F HN 0.431 nan 8.300 nan 0.000 0.492 250 E N -0.621 119.592 120.200 0.022 0.000 2.106 250 E HA -0.230 4.819 4.350 1.164 0.000 0.192 250 E C 1.955 178.569 176.600 0.024 0.000 0.984 250 E CA 1.323 57.702 56.400 -0.036 0.000 0.806 250 E CB -0.259 29.316 29.700 -0.208 0.000 0.750 250 E HN 0.381 nan 8.360 nan 0.000 0.458 251 W N 0.255 121.545 121.300 -0.016 0.000 2.595 251 W HA 0.166 4.839 4.660 0.022 0.000 0.257 251 W C 2.144 178.590 176.519 -0.121 0.000 1.267 251 W CA 0.745 58.056 57.345 -0.057 0.000 1.300 251 W CB -0.416 28.992 29.460 -0.087 0.000 1.120 251 W HN 0.233 nan 8.180 nan 0.000 0.618 252 A N 0.133 122.987 122.820 0.056 0.000 1.930 252 A HA -0.163 4.856 4.320 1.164 0.000 0.217 252 A C 1.773 179.321 177.584 -0.061 0.000 1.175 252 A CA 1.934 53.944 52.037 -0.046 0.000 0.627 252 A CB -0.484 18.465 19.000 -0.085 0.000 0.815 252 A HN 0.029 nan 8.150 nan 0.000 0.443 253 D N -0.923 119.419 120.400 -0.097 0.000 2.149 253 D HA 0.055 5.393 4.640 1.164 0.000 0.206 253 D C -0.109 175.864 176.300 -0.545 0.000 0.967 253 D CA 1.066 54.860 54.000 -0.343 0.000 0.848 253 D CB -0.155 40.387 40.800 -0.429 0.000 0.998 253 D HN 0.648 nan 8.370 nan 0.000 0.474 254 H N -0.509 118.610 119.070 0.081 0.000 2.716 254 H HA 0.223 5.457 4.556 1.130 0.000 0.260 254 H C -1.868 173.580 175.328 0.199 0.000 1.280 254 H CA -1.367 54.740 56.048 0.099 0.000 1.506 254 H CB 1.707 31.514 29.762 0.074 0.000 1.514 254 H HN -0.050 nan 8.280 nan 0.000 0.502 255 P HA -0.121 nan 4.420 nan 0.000 0.239 255 P C 0.962 178.321 177.300 0.099 0.000 1.184 255 P CA 0.962 64.146 63.100 0.140 0.000 0.760 255 P CB 0.292 31.989 31.700 -0.005 0.000 0.884 256 T N -4.485 110.173 114.554 0.174 0.000 3.001 256 T HA 0.429 5.477 4.350 1.164 0.000 0.251 256 T C 1.050 175.872 174.700 0.204 0.000 1.040 256 T CA -0.103 62.073 62.100 0.127 0.000 0.985 256 T CB -0.378 68.543 68.868 0.088 0.000 1.011 256 T HN 0.082 nan 8.240 nan 0.000 0.509 257 A N 1.771 124.773 122.820 0.304 0.000 2.540 257 A HA 0.490 5.508 4.320 1.164 0.000 0.239 257 A C 0.393 178.180 177.584 0.339 0.000 1.061 257 A CA -0.329 51.857 52.037 0.249 0.000 0.758 257 A CB -0.018 19.082 19.000 0.166 0.000 0.991 257 A HN 0.488 nan 8.150 nan 0.000 0.502 258 V N 4.598 124.624 119.914 0.186 0.000 2.509 258 V HA 0.533 5.352 4.120 1.164 0.000 0.284 258 V C -0.168 175.989 176.094 0.105 0.000 1.047 258 V CA -0.562 61.850 62.300 0.186 0.000 0.952 258 V CB 0.892 32.781 31.823 0.110 0.000 0.988 258 V HN 0.616 nan 8.190 nan 0.000 0.469 259 I N 9.187 129.828 120.570 0.119 0.000 2.437 259 I HA 0.367 5.236 4.170 1.164 0.000 0.279 259 I C -1.428 174.698 176.117 0.015 0.000 1.028 259 I CA -1.815 59.475 61.300 -0.018 0.000 1.142 259 I CB 1.839 39.715 38.000 -0.206 0.000 1.266 259 I HN 0.507 nan 8.210 nan 0.000 0.461 260 P HA -0.219 nan 4.420 nan 0.000 0.214 260 P C 0.787 178.091 177.300 0.007 0.000 1.169 260 P CA 1.623 64.727 63.100 0.007 0.000 0.908 260 P CB 0.334 32.029 31.700 -0.008 0.000 0.791 261 D N -1.454 118.935 120.400 -0.017 0.000 2.271 261 D HA -0.126 5.212 4.640 1.164 0.000 0.207 261 D C 1.935 178.243 176.300 0.013 0.000 0.983 261 D CA 1.075 55.068 54.000 -0.012 0.000 0.878 261 D CB -0.343 40.433 40.800 -0.040 0.000 0.920 261 D HN 0.135 nan 8.370 nan 0.000 0.479 262 M N 0.012 119.626 119.600 0.023 0.000 2.299 262 M HA -0.029 5.150 4.480 1.164 0.000 0.264 262 M C 2.129 178.502 176.300 0.122 0.000 1.095 262 M CA 0.946 56.302 55.300 0.094 0.000 1.165 262 M CB -0.839 31.851 32.600 0.150 0.000 1.349 262 M HN 0.123 nan 8.290 nan 0.000 0.446 263 Q N -0.359 119.506 119.800 0.109 0.000 2.224 263 Q HA -0.147 4.891 4.340 1.164 0.000 0.203 263 Q C 1.865 177.905 176.000 0.066 0.000 0.970 263 Q CA 1.138 56.998 55.803 0.095 0.000 0.865 263 Q CB -0.513 28.276 28.738 0.085 0.000 0.922 263 Q HN 0.407 nan 8.270 nan 0.000 0.445 264 K N 1.105 121.536 120.400 0.052 0.000 2.103 264 K HA -0.091 4.927 4.320 1.164 0.000 0.207 264 K C 1.658 178.284 176.600 0.044 0.000 1.048 264 K CA 1.160 57.470 56.287 0.038 0.000 0.930 264 K CB 0.012 32.529 32.500 0.028 0.000 0.716 264 K HN 0.263 nan 8.250 nan 0.000 0.444 265 L N -0.651 120.608 121.223 0.060 0.000 2.592 265 L HA 0.170 5.208 4.340 1.164 0.000 0.227 265 L C 0.815 177.729 176.870 0.072 0.000 1.127 265 L CA 0.314 55.193 54.840 0.065 0.000 0.884 265 L CB 0.574 42.683 42.059 0.084 0.000 1.065 265 L HN 0.472 nan 8.230 nan 0.000 0.457 266 G N 1.142 109.986 108.800 0.073 0.000 2.142 266 G HA2 -0.245 4.414 3.960 1.164 0.000 0.225 266 G HA3 -0.245 4.414 3.960 1.164 0.000 0.225 266 G C -0.058 174.897 174.900 0.093 0.000 1.015 266 G CA -0.189 44.953 45.100 0.070 0.000 0.716 266 G HN 0.296 nan 8.290 nan 0.000 0.508 267 I N -0.494 120.151 120.570 0.126 0.000 2.466 267 I HA 0.377 5.245 4.170 1.164 0.000 0.289 267 I C 0.910 177.151 176.117 0.207 0.000 1.026 267 I CA -1.064 60.336 61.300 0.166 0.000 1.078 267 I CB 1.812 39.946 38.000 0.224 0.000 1.249 267 I HN 0.157 nan 8.210 nan 0.000 0.429 268 K N 2.808 123.295 120.400 0.145 0.000 2.286 268 K HA 0.258 5.277 4.320 1.164 0.000 0.203 268 K C -0.485 176.171 176.600 0.093 0.000 1.078 268 K CA 0.072 56.446 56.287 0.145 0.000 0.957 268 K CB 0.126 32.662 32.500 0.060 0.000 1.018 268 K HN 0.664 nan 8.250 nan 0.000 0.484 269 D N 0.366 120.609 120.400 -0.261 0.000 2.581 269 D HA 0.072 5.411 4.640 1.164 0.000 0.232 269 D C 0.213 175.860 176.300 -1.088 0.000 1.143 269 D CA -1.072 52.435 54.000 -0.821 0.000 0.881 269 D CB 1.494 42.030 40.800 -0.439 0.000 1.500 269 D HN 0.052 nan 8.370 nan 0.000 0.458 270 K N 0.683 120.194 120.400 -1.482 0.000 2.218 270 K HA -0.264 4.755 4.320 1.164 0.000 0.205 270 K C 0.717 177.172 176.600 -0.242 0.000 1.046 270 K CA 1.500 57.327 56.287 -0.766 0.000 0.933 270 K CB -0.387 31.757 32.500 -0.593 0.000 0.728 270 K HN 0.223 nan 8.250 nan 0.000 0.454 271 N N 1.064 119.651 118.700 -0.187 0.000 2.120 271 N HA -0.120 5.318 4.740 1.164 0.000 0.188 271 N C 1.393 176.910 175.510 0.010 0.000 1.024 271 N CA 1.689 54.745 53.050 0.010 0.000 0.852 271 N CB -0.019 38.458 38.487 -0.017 0.000 1.003 271 N HN 0.429 nan 8.380 nan 0.000 0.424 272 E N 0.154 120.330 120.200 -0.038 0.000 2.107 272 E HA -0.011 5.038 4.350 1.164 0.000 0.191 272 E C 1.874 178.516 176.600 0.069 0.000 0.982 272 E CA 0.808 57.219 56.400 0.019 0.000 0.809 272 E CB -0.107 29.604 29.700 0.018 0.000 0.756 272 E HN 0.374 nan 8.360 nan 0.000 0.459 273 A N 1.704 124.562 122.820 0.063 0.000 1.972 273 A HA -0.095 4.924 4.320 1.164 0.000 0.219 273 A C 2.372 180.053 177.584 0.161 0.000 1.169 273 A CA 1.542 53.672 52.037 0.156 0.000 0.635 273 A CB -0.455 18.678 19.000 0.222 0.000 0.810 273 A HN 0.272 nan 8.150 nan 0.000 0.446 274 A N -1.032 121.882 122.820 0.157 0.000 2.119 274 A HA -0.022 4.996 4.320 1.164 0.000 0.217 274 A C 2.055 179.710 177.584 0.118 0.000 1.153 274 A CA 0.806 52.952 52.037 0.182 0.000 0.692 274 A CB -0.286 18.868 19.000 0.257 0.000 0.799 274 A HN 0.423 nan 8.150 nan 0.000 0.458 275 R N -0.997 119.567 120.500 0.107 0.000 2.317 275 R HA 0.337 5.376 4.340 1.164 0.000 0.208 275 R C 0.773 177.153 176.300 0.132 0.000 0.914 275 R CA 0.322 56.478 56.100 0.094 0.000 1.060 275 R CB 0.032 30.376 30.300 0.073 0.000 1.015 275 R HN 0.585 nan 8.270 nan 0.000 0.498 276 I N -0.441 120.232 120.570 0.173 0.000 3.739 276 I HA 0.021 4.890 4.170 1.164 0.000 0.272 276 I C 0.361 176.670 176.117 0.320 0.000 1.167 276 I CA 0.188 61.642 61.300 0.256 0.000 1.386 276 I CB 0.707 38.870 38.000 0.272 0.000 1.490 276 I HN -0.233 nan 8.210 nan 0.000 0.452 277 V N -0.482 119.560 119.914 0.212 0.000 2.472 277 V HA 0.721 5.540 4.120 1.164 0.000 0.290 277 V C 0.584 176.723 176.094 0.074 0.000 1.037 277 V CA -0.336 61.999 62.300 0.059 0.000 0.908 277 V CB 1.223 33.048 31.823 0.004 0.000 0.985 277 V HN 0.206 nan 8.190 nan 0.000 0.454 278 A N 4.365 127.210 122.820 0.042 0.000 1.993 278 A HA 0.594 5.612 4.320 1.164 0.000 0.207 278 A C 0.666 178.296 177.584 0.077 0.000 1.224 278 A CA 0.400 52.475 52.037 0.064 0.000 0.749 278 A CB 0.001 19.032 19.000 0.052 0.000 0.884 278 A HN 0.756 nan 8.150 nan 0.000 0.467 279 L N 1.072 122.358 121.223 0.104 0.000 2.409 279 L HA 0.524 5.562 4.340 1.164 0.000 0.272 279 L C -0.668 176.364 176.870 0.270 0.000 0.980 279 L CA -1.129 53.811 54.840 0.166 0.000 0.826 279 L CB 2.154 44.316 42.059 0.172 0.000 1.268 279 L HN 0.155 nan 8.230 nan 0.000 0.407 280 V N -0.059 119.942 119.914 0.146 0.000 2.617 280 V HA 0.482 5.301 4.120 1.164 0.000 0.298 280 V C -0.031 176.036 176.094 -0.045 0.000 1.048 280 V CA -0.958 61.334 62.300 -0.014 0.000 0.964 280 V CB 1.580 33.390 31.823 -0.021 0.000 1.004 280 V HN 0.761 nan 8.190 nan 0.000 0.466 281 K N 3.390 123.490 120.400 -0.501 0.000 2.379 281 K HA 0.129 5.148 4.320 1.164 0.000 0.284 281 K C 0.311 176.783 176.600 -0.214 0.000 1.044 281 K CA -0.199 55.816 56.287 -0.453 0.000 0.974 281 K CB 0.243 32.146 32.500 -0.995 0.000 0.962 281 K HN 0.886 nan 8.250 nan 0.000 0.474 282 N N 3.503 122.155 118.700 -0.081 0.000 2.440 282 N HA -0.065 5.373 4.740 1.164 0.000 0.265 282 N C 0.276 175.566 175.510 -0.367 0.000 1.239 282 N CA 0.310 53.306 53.050 -0.089 0.000 0.909 282 N CB 1.082 39.575 38.487 0.011 0.000 1.066 282 N HN 0.572 nan 8.380 nan 0.000 0.474 283 Q N 2.079 121.353 119.800 -0.877 0.000 2.269 283 Q HA 0.073 5.112 4.340 1.164 0.000 0.201 283 Q C 0.876 176.604 176.000 -0.454 0.000 0.946 283 Q CA 0.902 56.198 55.803 -0.844 0.000 0.877 283 Q CB -0.684 27.207 28.738 -1.412 0.000 0.963 283 Q HN 0.834 nan 8.270 nan 0.000 0.472 284 T N 0.000 114.369 114.554 -0.308 0.000 3.816 284 T HA 0.000 5.049 4.350 1.164 0.000 0.228 284 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 284 T CB 0.000 68.892 68.868 0.040 0.000 0.612 284 T HN 0.000 nan 8.240 nan 0.000 0.658