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 1zgf_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.308 175.328 -0.033 0.000 0.993 4 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 4 H CB 0.000 29.765 29.762 0.005 0.000 1.292 5 W N 2.739 124.080 121.300 0.068 0.000 2.209 5 W HA 0.488 5.181 4.660 0.056 0.000 0.344 5 W C 0.001 176.447 176.519 -0.122 0.000 1.285 5 W CA 0.746 58.072 57.345 -0.031 0.000 1.267 5 W CB 0.143 29.430 29.460 -0.290 0.000 1.167 5 W HN 0.314 nan 8.180 nan 0.000 0.574 6 G N 1.853 110.716 108.800 0.106 0.000 2.635 6 G HA2 0.349 4.343 3.960 0.058 0.000 0.194 6 G HA3 0.349 4.343 3.960 0.058 0.000 0.194 6 G C -1.703 173.099 174.900 -0.163 0.000 1.198 6 G CA -0.673 44.263 45.100 -0.273 0.000 0.972 6 G HN 0.458 nan 8.290 nan 0.000 0.520 7 Y N 0.956 121.226 120.300 -0.050 0.000 2.641 7 Y HA 0.466 5.051 4.550 0.059 0.000 0.248 7 Y C 1.513 177.339 175.900 -0.123 0.000 1.170 7 Y CA -0.178 57.900 58.100 -0.036 0.000 1.201 7 Y CB 1.009 39.428 38.460 -0.069 0.000 1.232 7 Y HN 0.650 nan 8.280 nan 0.000 0.537 8 G N 0.205 108.982 108.800 -0.040 0.000 2.543 8 G HA2 0.376 4.370 3.960 0.058 0.000 0.290 8 G HA3 0.376 4.370 3.960 0.058 0.000 0.290 8 G C 1.160 176.013 174.900 -0.078 0.000 1.310 8 G CA 0.249 45.316 45.100 -0.055 0.000 1.025 8 G HN 0.185 nan 8.290 nan 0.000 0.502 9 K N -1.357 118.952 120.400 -0.151 0.000 2.148 9 K HA -0.057 4.297 4.320 0.058 0.000 0.204 9 K C 1.899 178.293 176.600 -0.343 0.000 1.050 9 K CA 1.885 58.009 56.287 -0.271 0.000 0.942 9 K CB -0.820 31.415 32.500 -0.440 0.000 0.724 9 K HN 0.705 nan 8.250 nan 0.000 0.446 10 H N -0.484 118.499 119.070 -0.145 0.000 2.575 10 H HA 0.047 4.637 4.556 0.057 0.000 0.267 10 H C 0.559 175.418 175.328 -0.782 0.000 0.966 10 H CA 0.979 56.784 56.048 -0.406 0.000 1.165 10 H CB 0.597 30.231 29.762 -0.213 0.000 1.433 10 H HN 0.707 nan 8.280 nan 0.000 0.544 11 N N 0.155 118.656 118.700 -0.331 0.000 2.184 11 N HA 0.060 4.834 4.740 0.058 0.000 0.234 11 N C 0.841 176.451 175.510 0.168 0.000 1.282 11 N CA 0.010 52.991 53.050 -0.115 0.000 0.877 11 N CB -0.102 38.373 38.487 -0.020 0.000 1.184 11 N HN 0.037 nan 8.380 nan 0.000 0.510 12 G N 1.354 110.222 108.800 0.114 0.000 2.683 12 G HA2 0.244 4.238 3.960 0.058 0.000 0.260 12 G HA3 0.244 4.238 3.960 0.058 0.000 0.260 12 G C -1.477 173.151 174.900 -0.453 0.000 1.238 12 G CA -0.937 44.155 45.100 -0.013 0.000 0.934 12 G HN -0.039 nan 8.290 nan 0.000 0.534 13 P HA -0.093 nan 4.420 nan 0.000 0.218 13 P C 1.603 178.419 177.300 -0.806 0.000 1.146 13 P CA 0.894 62.923 63.100 -1.784 0.000 0.813 13 P CB 0.269 31.255 31.700 -1.190 0.000 0.778 14 E N -1.558 118.375 120.200 -0.444 0.000 2.265 14 E HA -0.161 4.223 4.350 0.058 0.000 0.196 14 E C 1.574 178.059 176.600 -0.192 0.000 0.996 14 E CA 1.048 57.263 56.400 -0.308 0.000 0.832 14 E CB -0.570 28.906 29.700 -0.373 0.000 0.756 14 E HN 0.533 nan 8.360 nan 0.000 0.491 15 H N -2.590 116.461 119.070 -0.031 0.000 2.648 15 H HA 0.016 4.607 4.556 0.057 0.000 0.265 15 H C 1.283 176.731 175.328 0.201 0.000 0.961 15 H CA -0.033 56.074 56.048 0.099 0.000 1.185 15 H CB 0.134 29.961 29.762 0.108 0.000 1.449 15 H HN 0.198 nan 8.280 nan 0.000 0.523 16 W N 2.009 123.418 121.300 0.183 0.000 2.374 16 W HA -0.138 4.556 4.660 0.057 0.000 0.288 16 W C 2.427 179.040 176.519 0.158 0.000 1.218 16 W CA 1.348 58.801 57.345 0.179 0.000 1.245 16 W CB -1.214 28.291 29.460 0.075 0.000 1.126 16 W HN 0.563 nan 8.180 nan 0.000 0.545 17 H N -0.606 118.644 119.070 0.299 0.000 2.457 17 H HA -0.077 4.514 4.556 0.057 0.000 0.297 17 H C 1.825 177.221 175.328 0.114 0.000 1.092 17 H CA 1.946 58.103 56.048 0.182 0.000 1.309 17 H CB -0.666 29.153 29.762 0.094 0.000 1.382 17 H HN 0.037 nan 8.280 nan 0.000 0.535 18 K N 0.056 120.117 120.400 -0.566 0.000 2.097 18 K HA -0.110 4.245 4.320 0.058 0.000 0.206 18 K C 1.149 177.616 176.600 -0.222 0.000 1.049 18 K CA 1.555 57.606 56.287 -0.393 0.000 0.933 18 K CB 0.140 32.433 32.500 -0.345 0.000 0.717 18 K HN 0.504 nan 8.250 nan 0.000 0.442 19 D N -0.986 119.260 120.400 -0.256 0.000 2.392 19 D HA 0.046 4.721 4.640 0.058 0.000 0.206 19 D C -0.369 175.396 176.300 -0.892 0.000 1.046 19 D CA 0.545 54.204 54.000 -0.569 0.000 0.865 19 D CB 0.557 40.916 40.800 -0.734 0.000 0.969 19 D HN 0.043 nan 8.370 nan 0.000 0.509 20 F N 0.452 120.386 119.950 -0.027 0.000 2.660 20 F HA 0.292 4.854 4.527 0.059 0.000 0.352 20 F C -1.915 173.907 175.800 0.037 0.000 1.257 20 F CA -1.922 56.062 58.000 -0.026 0.000 1.200 20 F CB 1.715 40.661 39.000 -0.091 0.000 1.473 20 F HN -0.256 nan 8.300 nan 0.000 0.561 21 P HA -0.195 nan 4.420 nan 0.000 0.220 21 P C 1.932 179.314 177.300 0.136 0.000 1.144 21 P CA 1.013 64.192 63.100 0.132 0.000 0.800 21 P CB 0.449 32.193 31.700 0.072 0.000 0.772 22 I N -0.092 120.557 120.570 0.132 0.000 2.850 22 I HA -0.111 4.094 4.170 0.058 0.000 0.266 22 I C 1.923 178.111 176.117 0.118 0.000 1.257 22 I CA 0.190 61.553 61.300 0.105 0.000 1.465 22 I CB -1.221 36.831 38.000 0.086 0.000 1.091 22 I HN -0.155 nan 8.210 nan 0.000 0.467 23 A N -0.188 122.732 122.820 0.167 0.000 2.076 23 A HA -0.207 4.148 4.320 0.058 0.000 0.220 23 A C 2.087 179.739 177.584 0.113 0.000 1.160 23 A CA 1.461 53.601 52.037 0.172 0.000 0.653 23 A CB -0.518 18.643 19.000 0.268 0.000 0.801 23 A HN 0.492 nan 8.150 nan 0.000 0.455 24 K N -0.081 120.374 120.400 0.092 0.000 2.493 24 K HA 0.224 4.579 4.320 0.058 0.000 0.207 24 K C 0.934 177.559 176.600 0.042 0.000 1.033 24 K CA 0.072 56.384 56.287 0.042 0.000 1.161 24 K CB 0.447 32.956 32.500 0.016 0.000 0.873 24 K HN 0.406 nan 8.250 nan 0.000 0.491 25 G N 0.872 109.707 108.800 0.059 0.000 2.611 25 G HA2 -0.028 3.966 3.960 0.058 0.000 0.273 25 G HA3 -0.028 3.966 3.960 0.058 0.000 0.273 25 G C 0.511 175.442 174.900 0.053 0.000 1.305 25 G CA -0.347 44.787 45.100 0.056 0.000 1.010 25 G HN 0.099 nan 8.290 nan 0.000 0.509 26 E N -0.741 119.492 120.200 0.055 0.000 2.447 26 E HA 0.001 4.385 4.350 0.058 0.000 0.195 26 E C 1.375 178.022 176.600 0.079 0.000 1.028 26 E CA 0.255 56.689 56.400 0.056 0.000 0.876 26 E CB 0.399 30.128 29.700 0.049 0.000 0.885 26 E HN 0.656 nan 8.360 nan 0.000 0.500 27 R N 0.451 121.010 120.500 0.098 0.000 2.647 27 R HA 0.213 4.587 4.340 0.058 0.000 0.295 27 R C -0.277 176.126 176.300 0.173 0.000 1.267 27 R CA -0.393 55.793 56.100 0.144 0.000 1.386 27 R CB 0.262 30.647 30.300 0.142 0.000 1.309 27 R HN -0.247 nan 8.270 nan 0.000 0.692 28 Q N 0.912 120.798 119.800 0.144 0.000 2.299 28 Q HA 0.347 4.722 4.340 0.058 0.000 0.246 28 Q C -0.479 175.621 176.000 0.166 0.000 0.935 28 Q CA 0.011 55.899 55.803 0.143 0.000 0.887 28 Q CB 2.027 30.822 28.738 0.096 0.000 1.223 28 Q HN 0.356 nan 8.270 nan 0.000 0.439 29 S N 2.416 118.212 115.700 0.159 0.000 2.600 29 S HA 0.657 5.162 4.470 0.058 0.000 0.300 29 S C -2.287 172.291 174.600 -0.037 0.000 1.087 29 S CA -1.128 57.112 58.200 0.066 0.000 0.965 29 S CB 2.038 65.285 63.200 0.078 0.000 1.089 29 S HN 0.453 nan 8.310 nan 0.000 0.496 30 P HA 0.540 nan 4.420 nan 0.000 0.293 30 P C -0.988 176.141 177.300 -0.286 0.000 1.304 30 P CA -0.445 62.312 63.100 -0.571 0.000 0.767 30 P CB 0.599 31.770 31.700 -0.882 0.000 1.247 31 V N -4.548 115.202 119.914 -0.274 0.000 3.159 31 V HA 0.551 4.705 4.120 0.058 0.000 0.308 31 V C -0.937 175.100 176.094 -0.096 0.000 1.190 31 V CA -1.083 61.110 62.300 -0.178 0.000 1.037 31 V CB 1.439 33.066 31.823 -0.327 0.000 1.060 31 V HN 0.421 nan 8.190 nan 0.000 0.437 32 D N 0.989 121.322 120.400 -0.111 0.000 2.308 32 D HA 0.433 5.107 4.640 0.058 0.000 0.251 32 D C -0.330 175.870 176.300 -0.166 0.000 1.127 32 D CA -0.072 53.868 54.000 -0.099 0.000 0.876 32 D CB 0.885 41.633 40.800 -0.087 0.000 1.176 32 D HN 0.644 nan 8.370 nan 0.000 0.446 33 I N 3.745 124.192 120.570 -0.205 0.000 2.287 33 I HA 0.107 4.311 4.170 0.058 0.000 0.290 33 I C 0.300 176.211 176.117 -0.342 0.000 1.069 33 I CA -0.421 60.657 61.300 -0.370 0.000 1.237 33 I CB 0.773 38.390 38.000 -0.638 0.000 1.418 33 I HN 0.361 nan 8.210 nan 0.000 0.481 34 D N 5.685 125.944 120.400 -0.236 0.000 2.374 34 D HA 0.001 4.676 4.640 0.058 0.000 0.240 34 D C 1.449 177.655 176.300 -0.158 0.000 1.229 34 D CA -0.018 53.897 54.000 -0.142 0.000 0.895 34 D CB 1.225 41.986 40.800 -0.064 0.000 1.046 34 D HN 0.652 nan 8.370 nan 0.000 0.498 35 T N 1.175 115.615 114.554 -0.190 0.000 2.881 35 T HA -0.198 4.187 4.350 0.058 0.000 0.270 35 T C 1.375 175.982 174.700 -0.154 0.000 1.068 35 T CA 1.161 63.158 62.100 -0.172 0.000 1.131 35 T CB -0.339 68.439 68.868 -0.149 0.000 0.871 35 T HN 0.508 nan 8.240 nan 0.000 0.479 36 H N 0.053 119.128 119.070 0.009 0.000 2.547 36 H HA 0.254 4.845 4.556 0.058 0.000 0.266 36 H C 1.744 177.074 175.328 0.004 0.000 0.988 36 H CA 1.039 57.097 56.048 0.015 0.000 1.147 36 H CB 0.360 30.125 29.762 0.006 0.000 1.365 36 H HN 0.378 nan 8.280 nan 0.000 0.589 37 T N -0.904 113.693 114.554 0.072 0.000 2.955 37 T HA 0.295 4.680 4.350 0.058 0.000 0.251 37 T C 1.020 175.730 174.700 0.017 0.000 1.002 37 T CA 0.215 62.337 62.100 0.037 0.000 0.970 37 T CB 0.292 69.167 68.868 0.013 0.000 1.091 37 T HN 0.326 nan 8.240 nan 0.000 0.495 38 A N 2.047 124.868 122.820 0.001 0.000 2.498 38 A HA 0.444 4.799 4.320 0.058 0.000 0.239 38 A C 0.209 177.820 177.584 0.045 0.000 1.068 38 A CA 0.138 52.194 52.037 0.031 0.000 0.766 38 A CB 0.129 19.168 19.000 0.066 0.000 1.003 38 A HN 0.305 nan 8.150 nan 0.000 0.497 39 K N 1.831 122.256 120.400 0.043 0.000 2.292 39 K HA 0.353 4.708 4.320 0.058 0.000 0.257 39 K C -1.024 175.582 176.600 0.010 0.000 0.940 39 K CA -0.642 55.664 56.287 0.031 0.000 0.811 39 K CB 0.848 33.361 32.500 0.022 0.000 1.120 39 K HN 0.677 nan 8.250 nan 0.000 0.428 40 Y N 2.900 123.128 120.300 -0.120 0.000 2.712 40 Y HA -0.022 4.562 4.550 0.057 0.000 0.333 40 Y C -0.421 175.424 175.900 -0.092 0.000 1.225 40 Y CA 0.577 58.580 58.100 -0.162 0.000 1.499 40 Y CB 0.597 38.964 38.460 -0.156 0.000 1.288 40 Y HN 0.579 nan 8.280 nan 0.000 0.575 41 D N 8.290 128.182 120.400 -0.847 0.000 2.420 41 D HA 0.277 4.951 4.640 0.058 0.000 0.255 41 D C -2.259 173.513 176.300 -0.879 0.000 1.185 41 D CA -2.334 51.285 54.000 -0.634 0.000 0.904 41 D CB 1.482 42.110 40.800 -0.286 0.000 1.102 41 D HN 0.358 nan 8.370 nan 0.000 0.534 42 P HA -0.062 nan 4.420 nan 0.000 0.237 42 P C 0.989 178.169 177.300 -0.200 0.000 1.178 42 P CA 0.394 63.199 63.100 -0.492 0.000 0.766 42 P CB 0.268 31.898 31.700 -0.117 0.000 0.876 43 S N -0.883 114.702 115.700 -0.191 0.000 2.527 43 S HA 0.038 4.542 4.470 0.058 0.000 0.222 43 S C 0.894 175.451 174.600 -0.072 0.000 0.985 43 S CA -0.253 57.890 58.200 -0.095 0.000 0.921 43 S CB -1.030 62.125 63.200 -0.075 0.000 0.772 43 S HN 0.039 nan 8.310 nan 0.000 0.529 44 L N 2.558 123.717 121.223 -0.107 0.000 2.418 44 L HA 0.273 4.648 4.340 0.058 0.000 0.274 44 L C 0.393 177.268 176.870 0.010 0.000 1.135 44 L CA -0.334 54.490 54.840 -0.027 0.000 0.870 44 L CB 0.532 42.576 42.059 -0.025 0.000 1.154 44 L HN 0.142 nan 8.230 nan 0.000 0.462 45 K N 5.103 125.522 120.400 0.033 0.000 2.180 45 K HA 0.245 4.599 4.320 0.058 0.000 0.251 45 K C -2.150 174.492 176.600 0.069 0.000 1.014 45 K CA -1.219 55.088 56.287 0.034 0.000 0.913 45 K CB 0.239 32.747 32.500 0.014 0.000 1.008 45 K HN 0.337 nan 8.250 nan 0.000 0.490 46 P HA 0.003 nan 4.420 nan 0.000 0.275 46 P C -0.868 176.456 177.300 0.039 0.000 1.228 46 P CA -0.475 62.667 63.100 0.069 0.000 0.786 46 P CB 0.556 32.275 31.700 0.032 0.000 0.927 47 L N 2.004 123.258 121.223 0.052 0.000 2.410 47 L HA 0.251 4.625 4.340 0.058 0.000 0.273 47 L C 0.386 177.194 176.870 -0.103 0.000 1.152 47 L CA 0.533 55.330 54.840 -0.072 0.000 0.855 47 L CB 0.353 42.344 42.059 -0.114 0.000 1.129 47 L HN 0.360 nan 8.230 nan 0.000 0.463 48 S N 4.420 120.030 115.700 -0.150 0.000 2.594 48 S HA 0.570 5.074 4.470 0.058 0.000 0.322 48 S C -0.970 173.490 174.600 -0.233 0.000 1.085 48 S CA -0.682 57.425 58.200 -0.155 0.000 1.116 48 S CB 0.516 63.646 63.200 -0.116 0.000 0.979 48 S HN 0.377 nan 8.310 nan 0.000 0.465 49 V N 5.243 124.988 119.914 -0.281 0.000 2.333 49 V HA 0.448 4.603 4.120 0.058 0.000 0.274 49 V C -0.101 175.748 176.094 -0.409 0.000 1.028 49 V CA -0.490 61.527 62.300 -0.471 0.000 0.851 49 V CB 1.199 32.680 31.823 -0.569 0.000 1.000 49 V HN 0.870 nan 8.190 nan 0.000 0.456 50 S N 5.083 120.590 115.700 -0.322 0.000 2.406 50 S HA 0.443 4.948 4.470 0.058 0.000 0.224 50 S C -0.273 174.378 174.600 0.086 0.000 1.426 50 S CA -0.373 57.761 58.200 -0.111 0.000 1.179 50 S CB 0.170 63.335 63.200 -0.059 0.000 1.042 50 S HN 0.654 nan 8.310 nan 0.000 0.479 51 Y N 1.520 121.800 120.300 -0.034 0.000 2.531 51 Y HA 0.138 4.725 4.550 0.062 0.000 0.249 51 Y C 1.961 177.855 175.900 -0.009 0.000 1.168 51 Y CA -1.396 56.687 58.100 -0.027 0.000 1.226 51 Y CB -0.173 38.265 38.460 -0.037 0.000 1.177 51 Y HN 0.605 nan 8.280 nan 0.000 0.527 52 D N 0.032 120.509 120.400 0.128 0.000 2.182 52 D HA -0.184 4.490 4.640 0.058 0.000 0.201 52 D C 0.529 176.870 176.300 0.069 0.000 0.986 52 D CA 1.296 55.340 54.000 0.073 0.000 0.847 52 D CB 0.320 41.142 40.800 0.037 0.000 0.942 52 D HN 0.216 nan 8.370 nan 0.000 0.467 53 Q N 0.263 120.109 119.800 0.076 0.000 2.186 53 Q HA 0.384 4.758 4.340 0.058 0.000 0.241 53 Q C -0.176 175.879 176.000 0.091 0.000 0.849 53 Q CA -0.297 55.547 55.803 0.068 0.000 1.053 53 Q CB 0.896 29.666 28.738 0.053 0.000 1.146 53 Q HN 0.319 nan 8.270 nan 0.000 0.475 54 A N 0.790 123.676 122.820 0.109 0.000 2.511 54 A HA 0.305 4.660 4.320 0.058 0.000 0.242 54 A C 0.133 177.861 177.584 0.239 0.000 1.069 54 A CA 0.419 52.544 52.037 0.148 0.000 0.763 54 A CB 0.281 19.322 19.000 0.068 0.000 1.001 54 A HN 0.115 nan 8.150 nan 0.000 0.498 55 T N 2.666 117.411 114.554 0.318 0.000 3.060 55 T HA 0.396 4.780 4.350 0.058 0.000 0.367 55 T C 0.336 175.149 174.700 0.189 0.000 1.229 55 T CA -0.009 62.222 62.100 0.217 0.000 1.104 55 T CB 0.082 69.031 68.868 0.136 0.000 1.083 55 T HN 0.934 nan 8.240 nan 0.000 0.524 56 S N 2.798 118.491 115.700 -0.011 0.000 2.585 56 S HA 0.405 4.909 4.470 0.058 0.000 0.273 56 S C 0.565 175.028 174.600 -0.229 0.000 1.339 56 S CA -0.572 57.314 58.200 -0.524 0.000 1.028 56 S CB 0.817 63.686 63.200 -0.552 0.000 0.906 56 S HN 0.278 nan 8.310 nan 0.000 0.528 57 L N 0.837 121.925 121.223 -0.226 0.000 2.641 57 L HA 0.545 4.919 4.340 0.058 0.000 0.207 57 L C 0.987 177.833 176.870 -0.041 0.000 1.049 57 L CA 1.002 55.788 54.840 -0.090 0.000 0.866 57 L CB -0.599 41.425 42.059 -0.059 0.000 1.264 57 L HN 0.925 nan 8.230 nan 0.000 0.483 58 R N -0.856 119.611 120.500 -0.055 0.000 2.692 58 R HA 0.537 4.912 4.340 0.058 0.000 0.269 58 R C -1.962 174.275 176.300 -0.105 0.000 1.030 58 R CA -0.552 55.532 56.100 -0.028 0.000 0.882 58 R CB 2.108 32.378 30.300 -0.051 0.000 1.250 58 R HN -0.027 nan 8.270 nan 0.000 0.465 59 I N 3.677 124.151 120.570 -0.160 0.000 2.509 59 I HA 0.493 4.697 4.170 0.058 0.000 0.293 59 I C -1.754 174.249 176.117 -0.190 0.000 1.020 59 I CA -1.104 60.014 61.300 -0.302 0.000 1.088 59 I CB 1.723 39.330 38.000 -0.655 0.000 1.267 59 I HN 0.596 nan 8.210 nan 0.000 0.430 60 L N 8.028 129.172 121.223 -0.131 0.000 2.410 60 L HA 0.523 4.898 4.340 0.058 0.000 0.270 60 L C -1.157 175.688 176.870 -0.043 0.000 0.983 60 L CA -0.309 54.480 54.840 -0.086 0.000 0.822 60 L CB 1.703 43.717 42.059 -0.075 0.000 1.285 60 L HN 0.603 nan 8.230 nan 0.000 0.409 61 N N 2.776 121.449 118.700 -0.044 0.000 2.411 61 N HA 0.115 4.889 4.740 0.058 0.000 0.259 61 N C -0.135 175.347 175.510 -0.047 0.000 1.103 61 N CA -0.056 52.985 53.050 -0.016 0.000 0.954 61 N CB 0.699 39.176 38.487 -0.018 0.000 1.085 61 N HN 0.798 nan 8.380 nan 0.000 0.485 62 N N 2.969 121.606 118.700 -0.105 0.000 2.235 62 N HA 0.176 4.950 4.740 0.058 0.000 0.209 62 N C 1.053 176.502 175.510 -0.101 0.000 1.122 62 N CA 0.251 53.223 53.050 -0.130 0.000 0.845 62 N CB 0.264 38.626 38.487 -0.208 0.000 1.004 62 N HN 0.646 nan 8.380 nan 0.000 0.499 63 G N 0.542 109.317 108.800 -0.041 0.000 2.234 63 G HA2 -0.332 3.662 3.960 0.058 0.000 0.235 63 G HA3 -0.332 3.662 3.960 0.058 0.000 0.235 63 G C 0.734 175.765 174.900 0.219 0.000 0.997 63 G CA 0.501 45.640 45.100 0.065 0.000 0.623 63 G HN 0.702 nan 8.290 nan 0.000 0.514 64 H N -1.161 117.996 119.070 0.144 0.000 3.400 64 H HA 0.736 5.328 4.556 0.061 0.000 0.251 64 H C 0.890 176.339 175.328 0.202 0.000 1.040 64 H CA 1.112 57.346 56.048 0.309 0.000 1.175 64 H CB 0.225 30.099 29.762 0.188 0.000 1.487 64 H HN 1.327 nan 8.280 nan 0.000 0.505 65 A N 1.143 123.817 122.820 -0.243 0.000 2.765 65 A HA 0.561 4.916 4.320 0.058 0.000 0.305 65 A C -1.831 175.720 177.584 -0.055 0.000 1.229 65 A CA -0.592 51.370 52.037 -0.125 0.000 0.653 65 A CB 0.723 19.603 19.000 -0.201 0.000 1.375 65 A HN 0.231 nan 8.150 nan 0.000 0.540 66 F N -0.058 119.898 119.950 0.010 0.000 2.520 66 F HA 0.776 5.342 4.527 0.064 0.000 0.322 66 F C -0.734 175.022 175.800 -0.073 0.000 1.103 66 F CA -1.311 56.630 58.000 -0.097 0.000 0.926 66 F CB 1.261 40.162 39.000 -0.166 0.000 1.154 66 F HN 0.269 nan 8.300 nan 0.000 0.453 67 N N 2.110 120.799 118.700 -0.017 0.000 2.421 67 N HA 0.428 5.203 4.740 0.058 0.000 0.285 67 N C -1.168 174.241 175.510 -0.170 0.000 1.027 67 N CA -0.598 52.401 53.050 -0.085 0.000 0.918 67 N CB 2.460 40.900 38.487 -0.078 0.000 1.152 67 N HN 0.533 nan 8.380 nan 0.000 0.485 68 V N 2.422 122.094 119.914 -0.404 0.000 2.364 68 V HA 0.191 4.345 4.120 0.058 0.000 0.272 68 V C 0.351 176.209 176.094 -0.393 0.000 1.036 68 V CA -0.498 61.450 62.300 -0.587 0.000 0.880 68 V CB 0.433 31.559 31.823 -1.161 0.000 0.991 68 V HN 0.536 nan 8.190 nan 0.000 0.460 69 E N 4.209 124.233 120.200 -0.294 0.000 2.242 69 E HA 0.645 5.030 4.350 0.058 0.000 0.275 69 E C -1.322 175.132 176.600 -0.243 0.000 1.002 69 E CA -0.395 55.930 56.400 -0.125 0.000 0.841 69 E CB 1.761 31.412 29.700 -0.081 0.000 1.109 69 E HN 0.490 nan 8.360 nan 0.000 0.394 70 F N 0.452 120.402 119.950 0.000 0.000 2.579 70 F HA 0.179 4.745 4.527 0.066 0.000 0.324 70 F C 0.123 175.954 175.800 0.052 0.000 1.058 70 F CA -1.146 56.874 58.000 0.034 0.000 0.944 70 F CB 1.353 40.370 39.000 0.028 0.000 1.245 70 F HN 0.309 nan 8.300 nan 0.000 0.477 71 D N 1.566 122.103 120.400 0.228 0.000 2.346 71 D HA 0.080 4.755 4.640 0.058 0.000 0.260 71 D C -0.040 176.379 176.300 0.199 0.000 1.252 71 D CA -0.069 54.035 54.000 0.173 0.000 0.895 71 D CB 0.454 41.328 40.800 0.124 0.000 1.097 71 D HN 0.535 nan 8.370 nan 0.000 0.489 72 D N 1.039 121.574 120.400 0.225 0.000 2.501 72 D HA -0.048 4.627 4.640 0.058 0.000 0.226 72 D C 1.012 177.489 176.300 0.294 0.000 1.198 72 D CA -0.175 53.986 54.000 0.269 0.000 0.830 72 D CB -0.359 40.721 40.800 0.466 0.000 1.014 72 D HN 0.224 nan 8.370 nan 0.000 0.496 73 S N -0.820 115.003 115.700 0.204 0.000 2.474 73 S HA -0.056 4.449 4.470 0.058 0.000 0.235 73 S C 0.758 175.439 174.600 0.135 0.000 0.997 73 S CA 0.375 58.677 58.200 0.170 0.000 0.949 73 S CB -0.167 63.103 63.200 0.116 0.000 0.766 73 S HN 0.359 nan 8.310 nan 0.000 0.517 74 Q N -0.455 119.408 119.800 0.105 0.000 2.693 74 Q HA 0.397 4.771 4.340 0.058 0.000 0.306 74 Q C -1.804 174.210 176.000 0.023 0.000 0.969 74 Q CA -0.959 54.880 55.803 0.060 0.000 0.757 74 Q CB 0.700 29.468 28.738 0.050 0.000 1.494 74 Q HN -0.031 nan 8.270 nan 0.000 0.459 75 D N 1.003 121.401 120.400 -0.003 0.000 2.845 75 D HA 0.112 4.787 4.640 0.058 0.000 0.235 75 D C 0.156 176.458 176.300 0.004 0.000 1.158 75 D CA 0.355 54.339 54.000 -0.028 0.000 0.990 75 D CB 0.276 41.052 40.800 -0.041 0.000 1.094 75 D HN 0.275 nan 8.370 nan 0.000 0.486 76 K N 0.071 120.486 120.400 0.025 0.000 2.186 76 K HA 0.187 4.542 4.320 0.058 0.000 0.202 76 K C 0.513 177.150 176.600 0.062 0.000 1.052 76 K CA 0.428 56.744 56.287 0.049 0.000 0.965 76 K CB 0.591 33.134 32.500 0.072 0.000 0.746 76 K HN 0.128 nan 8.250 nan 0.000 0.457 77 A N 1.342 124.196 122.820 0.057 0.000 2.476 77 A HA 0.463 4.818 4.320 0.058 0.000 0.280 77 A C -0.788 176.889 177.584 0.156 0.000 1.081 77 A CA -0.754 51.353 52.037 0.117 0.000 0.753 77 A CB 0.942 19.906 19.000 -0.060 0.000 1.248 77 A HN -0.019 nan 8.150 nan 0.000 0.424 78 V N 0.139 120.162 119.914 0.182 0.000 3.078 78 V HA 0.909 5.064 4.120 0.058 0.000 0.311 78 V C -1.227 174.857 176.094 -0.017 0.000 1.138 78 V CA -1.037 61.314 62.300 0.085 0.000 1.007 78 V CB 1.800 33.614 31.823 -0.015 0.000 1.045 78 V HN 1.016 nan 8.190 nan 0.000 0.432 79 L N 2.739 123.877 121.223 -0.142 0.000 2.313 79 L HA 0.821 5.195 4.340 0.058 0.000 0.283 79 L C -0.261 176.489 176.870 -0.200 0.000 1.013 79 L CA 0.075 54.714 54.840 -0.336 0.000 0.816 79 L CB 1.025 42.609 42.059 -0.792 0.000 1.236 79 L HN 0.969 nan 8.230 nan 0.000 0.419 80 K N 2.815 123.103 120.400 -0.187 0.000 2.469 80 K HA 0.860 5.215 4.320 0.058 0.000 0.268 80 K C -0.119 176.399 176.600 -0.137 0.000 1.027 80 K CA -0.607 55.612 56.287 -0.112 0.000 0.893 80 K CB 1.574 34.031 32.500 -0.072 0.000 1.460 80 K HN 0.833 nan 8.250 nan 0.000 0.449 81 G N 0.203 108.950 108.800 -0.089 0.000 2.569 81 G HA2 0.014 4.008 3.960 0.058 0.000 0.259 81 G HA3 0.014 4.008 3.960 0.058 0.000 0.259 81 G C 0.560 175.398 174.900 -0.103 0.000 1.263 81 G CA 0.215 45.270 45.100 -0.074 0.000 0.928 81 G HN 1.360 nan 8.290 nan 0.000 0.572 82 G N -0.641 108.127 108.800 -0.052 0.000 2.611 82 G HA2 -0.097 3.897 3.960 0.058 0.000 0.301 82 G HA3 -0.097 3.897 3.960 0.058 0.000 0.301 82 G C -0.256 174.645 174.900 0.003 0.000 1.233 82 G CA 1.869 46.959 45.100 -0.015 0.000 0.993 82 G HN 1.544 nan 8.290 nan 0.000 0.553 83 P HA 0.186 nan 4.420 nan 0.000 0.241 83 P C 0.743 178.016 177.300 -0.045 0.000 1.191 83 P CA 0.504 63.600 63.100 -0.007 0.000 0.771 83 P CB 0.025 31.725 31.700 0.001 0.000 0.929 84 L N 0.764 121.930 121.223 -0.095 0.000 2.375 84 L HA 0.326 4.700 4.340 0.058 0.000 0.271 84 L C 0.209 177.100 176.870 0.034 0.000 1.107 84 L CA -0.615 54.188 54.840 -0.062 0.000 0.806 84 L CB 0.467 42.410 42.059 -0.192 0.000 1.146 84 L HN -0.241 nan 8.230 nan 0.000 0.447 85 D N 2.416 122.879 120.400 0.105 0.000 2.280 85 D HA 0.547 5.222 4.640 0.058 0.000 0.236 85 D C 0.540 176.893 176.300 0.088 0.000 1.082 85 D CA 0.302 54.346 54.000 0.073 0.000 0.834 85 D CB 1.726 42.553 40.800 0.044 0.000 1.100 85 D HN 0.782 nan 8.370 nan 0.000 0.486 86 G N 2.099 110.916 108.800 0.027 0.000 2.627 86 G HA2 -0.149 3.846 3.960 0.058 0.000 0.214 86 G HA3 -0.149 3.846 3.960 0.058 0.000 0.214 86 G C -0.574 174.330 174.900 0.008 0.000 1.331 86 G CA -0.762 44.318 45.100 -0.034 0.000 0.891 86 G HN 0.503 nan 8.290 nan 0.000 0.539 87 T N 0.732 115.229 114.554 -0.096 0.000 2.797 87 T HA 0.632 5.017 4.350 0.058 0.000 0.279 87 T C -1.200 173.381 174.700 -0.197 0.000 0.991 87 T CA 0.009 62.061 62.100 -0.081 0.000 0.979 87 T CB 1.231 70.025 68.868 -0.124 0.000 0.943 87 T HN 0.514 nan 8.240 nan 0.000 0.444 88 Y N 1.583 121.765 120.300 -0.198 0.000 2.331 88 Y HA 0.474 5.058 4.550 0.056 0.000 0.334 88 Y C 0.556 176.326 175.900 -0.216 0.000 0.960 88 Y CA -1.072 56.902 58.100 -0.211 0.000 1.130 88 Y CB 1.292 39.657 38.460 -0.158 0.000 1.164 88 Y HN 0.388 nan 8.280 nan 0.000 0.458 89 R N 2.807 123.116 120.500 -0.317 0.000 2.297 89 R HA 0.366 4.741 4.340 0.058 0.000 0.308 89 R C -0.837 175.388 176.300 -0.125 0.000 1.029 89 R CA -0.997 54.901 56.100 -0.336 0.000 0.929 89 R CB 0.690 30.504 30.300 -0.810 0.000 1.046 89 R HN 0.652 nan 8.270 nan 0.000 0.461 90 L N 5.514 126.760 121.223 0.038 0.000 2.513 90 L HA 0.040 4.415 4.340 0.058 0.000 0.272 90 L C 0.556 177.382 176.870 -0.073 0.000 1.187 90 L CA 0.948 55.671 54.840 -0.194 0.000 0.895 90 L CB 0.595 42.379 42.059 -0.458 0.000 1.147 90 L HN 0.817 nan 8.230 nan 0.000 0.483 91 I N 2.604 123.188 120.570 0.023 0.000 4.032 91 I HA 0.188 4.392 4.170 0.058 0.000 0.313 91 I C -0.351 175.877 176.117 0.185 0.000 1.272 91 I CA 0.031 61.450 61.300 0.199 0.000 1.307 91 I CB 0.241 38.429 38.000 0.313 0.000 1.155 91 I HN 0.886 nan 8.210 nan 0.000 0.431 92 Q N 0.471 120.343 119.800 0.119 0.000 2.721 92 Q HA 0.374 4.749 4.340 0.058 0.000 0.282 92 Q C -1.307 174.799 176.000 0.176 0.000 0.932 92 Q CA -0.838 55.077 55.803 0.187 0.000 0.816 92 Q CB 1.125 29.912 28.738 0.082 0.000 1.506 92 Q HN 0.156 nan 8.270 nan 0.000 0.399 93 F N -1.254 118.789 119.950 0.154 0.000 2.603 93 F HA 0.934 5.477 4.527 0.027 0.000 0.317 93 F C -0.707 175.066 175.800 -0.045 0.000 1.066 93 F CA -0.645 57.331 58.000 -0.039 0.000 0.941 93 F CB 1.920 40.866 39.000 -0.091 0.000 1.291 93 F HN 0.873 nan 8.300 nan 0.000 0.472 94 H N -0.839 118.258 119.070 0.045 0.000 2.960 94 H HA 0.615 5.205 4.556 0.056 0.000 0.323 94 H C -2.286 172.830 175.328 -0.354 0.000 1.326 94 H CA -1.139 54.791 56.048 -0.195 0.000 1.124 94 H CB 1.699 31.365 29.762 -0.159 0.000 1.853 94 H HN 0.650 nan 8.280 nan 0.000 0.536 95 F N -0.091 119.821 119.950 -0.063 0.000 2.598 95 F HA 0.474 5.028 4.527 0.044 0.000 0.327 95 F C 0.254 176.110 175.800 0.094 0.000 1.057 95 F CA -0.696 57.388 58.000 0.139 0.000 0.957 95 F CB 1.772 41.002 39.000 0.384 0.000 1.278 95 F HN 0.411 nan 8.300 nan 0.000 0.484 96 H N 0.102 119.514 119.070 0.570 0.000 2.538 96 H HA 0.394 4.986 4.556 0.060 0.000 0.353 96 H C -1.436 174.226 175.328 0.557 0.000 1.109 96 H CA -0.925 55.345 56.048 0.371 0.000 1.192 96 H CB 2.064 32.009 29.762 0.304 0.000 1.555 96 H HN 0.831 nan 8.280 nan 0.000 0.518 97 W N 1.410 122.968 121.300 0.429 0.000 3.018 97 W HA 0.670 5.370 4.660 0.068 0.000 0.352 97 W C -0.841 175.885 176.519 0.344 0.000 1.230 97 W CA -1.349 56.197 57.345 0.334 0.000 1.162 97 W CB 0.515 30.182 29.460 0.344 0.000 1.483 97 W HN 0.694 nan 8.180 nan 0.000 0.584 98 G N -0.233 108.849 108.800 0.470 0.000 2.601 98 G HA2 0.433 4.428 3.960 0.058 0.000 0.317 98 G HA3 0.433 4.428 3.960 0.058 0.000 0.317 98 G C 0.189 175.322 174.900 0.388 0.000 1.246 98 G CA -0.429 44.898 45.100 0.380 0.000 1.012 98 G HN 0.886 nan 8.290 nan 0.000 0.494 99 S N -1.471 114.413 115.700 0.306 0.000 2.501 99 S HA 0.310 4.815 4.470 0.058 0.000 0.220 99 S C 0.616 175.325 174.600 0.181 0.000 0.997 99 S CA 0.089 58.434 58.200 0.241 0.000 0.919 99 S CB -0.235 63.086 63.200 0.201 0.000 0.778 99 S HN 0.312 nan 8.310 nan 0.000 0.523 100 L N 0.483 121.805 121.223 0.165 0.000 2.415 100 L HA 0.467 4.841 4.340 0.058 0.000 0.256 100 L C -0.251 176.671 176.870 0.086 0.000 1.010 100 L CA -0.890 54.014 54.840 0.107 0.000 0.826 100 L CB 1.565 43.676 42.059 0.087 0.000 1.405 100 L HN -0.213 nan 8.230 nan 0.000 0.410 101 D N 1.008 121.439 120.400 0.051 0.000 2.263 101 D HA -0.079 4.596 4.640 0.058 0.000 0.208 101 D C 1.725 178.028 176.300 0.005 0.000 0.971 101 D CA 1.284 55.303 54.000 0.032 0.000 0.867 101 D CB 0.080 40.888 40.800 0.014 0.000 0.929 101 D HN 0.807 nan 8.370 nan 0.000 0.492 102 G N -0.117 108.681 108.800 -0.003 0.000 2.848 102 G HA2 -0.041 3.954 3.960 0.058 0.000 0.208 102 G HA3 -0.041 3.954 3.960 0.058 0.000 0.208 102 G C 0.475 175.326 174.900 -0.081 0.000 1.152 102 G CA 0.095 45.170 45.100 -0.041 0.000 0.789 102 G HN 0.388 nan 8.290 nan 0.000 0.531 103 Q N -3.648 116.105 119.800 -0.079 0.000 2.575 103 Q HA 0.580 4.954 4.340 0.058 0.000 0.290 103 Q C 0.040 175.879 176.000 -0.268 0.000 0.963 103 Q CA -0.507 55.148 55.803 -0.247 0.000 0.783 103 Q CB 1.411 30.055 28.738 -0.156 0.000 1.467 103 Q HN 0.382 nan 8.270 nan 0.000 0.402 104 G N 0.478 108.841 108.800 -0.728 0.000 3.110 104 G HA2 -0.153 3.842 3.960 0.058 0.000 0.205 104 G HA3 -0.153 3.842 3.960 0.058 0.000 0.205 104 G C 0.079 174.798 174.900 -0.302 0.000 1.019 104 G CA 0.094 44.912 45.100 -0.470 0.000 0.826 104 G HN 1.138 nan 8.290 nan 0.000 0.481 105 S N 0.330 115.906 115.700 -0.206 0.000 2.614 105 S HA 0.621 5.126 4.470 0.058 0.000 0.265 105 S C 0.826 175.429 174.600 0.006 0.000 1.303 105 S CA 0.573 58.832 58.200 0.099 0.000 1.000 105 S CB 2.143 65.567 63.200 0.374 0.000 0.935 105 S HN 0.339 nan 8.310 nan 0.000 0.551 106 E N 0.599 120.901 120.200 0.170 0.000 2.057 106 E HA 0.045 4.430 4.350 0.058 0.000 0.191 106 E C -0.116 176.483 176.600 -0.002 0.000 0.959 106 E CA 0.373 56.827 56.400 0.090 0.000 0.828 106 E CB -0.255 29.437 29.700 -0.013 0.000 0.800 106 E HN 0.778 nan 8.360 nan 0.000 0.460 107 H N 0.801 119.984 119.070 0.189 0.000 2.771 107 H HA 0.091 4.681 4.556 0.057 0.000 0.364 107 H C 0.075 175.566 175.328 0.273 0.000 1.133 107 H CA 0.560 56.732 56.048 0.207 0.000 1.423 107 H CB 0.750 30.672 29.762 0.266 0.000 1.425 107 H HN 0.061 nan 8.280 nan 0.000 0.606 108 T N -0.945 113.736 114.554 0.212 0.000 2.916 108 T HA 0.614 4.999 4.350 0.058 0.000 0.292 108 T C -0.782 173.895 174.700 -0.037 0.000 1.055 108 T CA -1.035 61.083 62.100 0.031 0.000 1.009 108 T CB 1.315 70.156 68.868 -0.046 0.000 1.118 108 T HN 0.278 nan 8.240 nan 0.000 0.497 109 V N 2.424 122.261 119.914 -0.128 0.000 2.376 109 V HA 0.343 4.497 4.120 0.058 0.000 0.287 109 V C -0.476 175.532 176.094 -0.143 0.000 1.015 109 V CA -0.646 61.552 62.300 -0.170 0.000 0.834 109 V CB 0.864 32.626 31.823 -0.100 0.000 1.001 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 D N 4.796 125.114 120.400 -0.137 0.000 2.701 110 D HA -0.189 4.485 4.640 0.058 0.000 0.235 110 D C 1.070 177.322 176.300 -0.080 0.000 1.155 110 D CA 1.007 54.959 54.000 -0.080 0.000 0.649 110 D CB -0.457 40.320 40.800 -0.038 0.000 1.050 110 D HN 0.841 nan 8.370 nan 0.000 0.425 111 K N -2.793 117.552 120.400 -0.092 0.000 3.547 111 K HA -0.261 4.094 4.320 0.058 0.000 0.309 111 K C 0.579 177.105 176.600 -0.124 0.000 1.324 111 K CA 1.198 57.433 56.287 -0.088 0.000 0.988 111 K CB -1.294 31.168 32.500 -0.063 0.000 1.261 111 K HN 0.554 nan 8.250 nan 0.000 0.444 112 K N 2.500 122.799 120.400 -0.169 0.000 2.416 112 K HA 0.077 4.431 4.320 0.058 0.000 0.283 112 K C -0.394 176.019 176.600 -0.312 0.000 1.037 112 K CA 0.293 56.420 56.287 -0.267 0.000 0.995 112 K CB 0.450 32.734 32.500 -0.360 0.000 0.938 112 K HN -0.005 nan 8.250 nan 0.000 0.475 113 K N 3.990 124.204 120.400 -0.309 0.000 2.211 113 K HA 0.163 4.518 4.320 0.058 0.000 0.275 113 K C -0.821 175.574 176.600 -0.341 0.000 1.024 113 K CA -0.561 55.557 56.287 -0.282 0.000 0.887 113 K CB 0.808 33.138 32.500 -0.283 0.000 1.084 113 K HN 0.382 nan 8.250 nan 0.000 0.463 114 Y N 0.222 120.407 120.300 -0.190 0.000 2.334 114 Y HA 0.112 4.698 4.550 0.059 0.000 0.325 114 Y C 1.558 177.434 175.900 -0.040 0.000 1.308 114 Y CA -0.077 57.968 58.100 -0.091 0.000 1.389 114 Y CB 0.840 39.291 38.460 -0.016 0.000 1.328 114 Y HN 0.729 nan 8.280 nan 0.000 0.532 115 A N 0.910 123.840 122.820 0.184 0.000 2.015 115 A HA 0.331 4.686 4.320 0.058 0.000 0.219 115 A C 0.829 178.531 177.584 0.196 0.000 1.163 115 A CA 1.641 53.754 52.037 0.126 0.000 0.646 115 A CB -0.572 18.485 19.000 0.095 0.000 0.806 115 A HN 0.802 nan 8.150 nan 0.000 0.448 116 A N -1.917 121.071 122.820 0.279 0.000 2.540 116 A HA 0.652 5.007 4.320 0.058 0.000 0.291 116 A C -1.057 176.774 177.584 0.411 0.000 1.083 116 A CA -0.091 52.175 52.037 0.383 0.000 0.650 116 A CB 0.582 19.832 19.000 0.417 0.000 1.292 116 A HN 0.258 nan 8.150 nan 0.000 0.435 117 E N -0.187 120.279 120.200 0.444 0.000 2.321 117 E HA 0.500 4.885 4.350 0.058 0.000 0.281 117 E C -2.103 174.598 176.600 0.168 0.000 0.910 117 E CA -0.638 55.927 56.400 0.275 0.000 0.770 117 E CB 1.765 31.587 29.700 0.203 0.000 1.225 117 E HN 0.877 nan 8.360 nan 0.000 0.417 118 L N 4.590 125.829 121.223 0.027 0.000 2.289 118 L HA 0.447 4.821 4.340 0.058 0.000 0.285 118 L C -1.502 175.255 176.870 -0.189 0.000 1.049 118 L CA -0.051 54.611 54.840 -0.297 0.000 0.804 118 L CB 0.933 42.839 42.059 -0.255 0.000 1.195 118 L HN 0.627 nan 8.230 nan 0.000 0.428 119 H N 5.468 124.362 119.070 -0.293 0.000 2.646 119 H HA 0.478 5.068 4.556 0.058 0.000 0.328 119 H C -1.064 174.118 175.328 -0.245 0.000 0.998 119 H CA -0.850 55.081 56.048 -0.194 0.000 1.225 119 H CB 1.385 31.037 29.762 -0.184 0.000 1.457 119 H HN 0.500 nan 8.280 nan 0.000 0.505 120 L N 4.644 125.883 121.223 0.025 0.000 2.262 120 L HA 0.270 4.645 4.340 0.058 0.000 0.288 120 L C -0.422 176.357 176.870 -0.152 0.000 1.035 120 L CA -0.619 54.195 54.840 -0.043 0.000 0.820 120 L CB 1.050 43.124 42.059 0.026 0.000 1.204 120 L HN 0.353 nan 8.230 nan 0.000 0.424 121 V N 2.786 122.596 119.914 -0.174 0.000 2.439 121 V HA 0.400 4.555 4.120 0.058 0.000 0.282 121 V C -0.480 175.495 176.094 -0.199 0.000 1.039 121 V CA -0.610 61.652 62.300 -0.064 0.000 0.913 121 V CB 1.028 32.931 31.823 0.134 0.000 0.983 121 V HN 0.658 nan 8.190 nan 0.000 0.460 122 H N 3.089 122.249 119.070 0.149 0.000 2.768 122 H HA 0.611 5.202 4.556 0.059 0.000 0.371 122 H C -0.840 174.717 175.328 0.381 0.000 1.151 122 H CA -0.701 55.460 56.048 0.189 0.000 1.165 122 H CB 1.526 31.347 29.762 0.098 0.000 1.722 122 H HN 0.792 nan 8.280 nan 0.000 0.543 123 W N 1.251 122.784 121.300 0.389 0.000 2.666 123 W HA 0.431 5.124 4.660 0.055 0.000 0.334 123 W C -0.675 175.870 176.519 0.043 0.000 1.051 123 W CA -0.922 56.587 57.345 0.274 0.000 1.224 123 W CB 0.932 30.557 29.460 0.275 0.000 1.405 123 W HN 0.466 nan 8.180 nan 0.000 0.513 124 N N 3.453 122.147 118.700 -0.010 0.000 2.423 124 N HA -0.025 4.749 4.740 0.058 0.000 0.275 124 N C 0.667 176.108 175.510 -0.115 0.000 1.283 124 N CA 0.610 53.326 53.050 -0.556 0.000 0.932 124 N CB 0.664 38.867 38.487 -0.473 0.000 1.185 124 N HN 0.535 nan 8.380 nan 0.000 0.483 128 Y N 1.630 121.975 120.300 0.076 0.000 2.457 128 Y HA 0.332 4.916 4.550 0.057 0.000 0.263 128 Y C 1.855 177.795 175.900 0.066 0.000 1.164 128 Y CA 0.712 58.843 58.100 0.052 0.000 1.274 128 Y CB 1.091 39.562 38.460 0.018 0.000 1.097 128 Y HN 0.464 nan 8.280 nan 0.000 0.523 129 G N 0.494 109.462 108.800 0.280 0.000 2.498 129 G HA2 -0.333 3.662 3.960 0.058 0.000 0.229 129 G HA3 -0.333 3.662 3.960 0.058 0.000 0.229 129 G C -0.033 174.856 174.900 -0.017 0.000 1.156 129 G CA 0.616 45.832 45.100 0.194 0.000 0.680 129 G HN 0.492 nan 8.290 nan 0.000 0.512 130 D N -1.782 118.436 120.400 -0.303 0.000 2.626 130 D HA 0.587 5.262 4.640 0.058 0.000 0.278 130 D C 0.594 176.412 176.300 -0.803 0.000 1.211 130 D CA -0.346 53.181 54.000 -0.788 0.000 0.903 130 D CB -0.026 40.550 40.800 -0.375 0.000 1.408 130 D HN 0.257 nan 8.370 nan 0.000 0.454 131 F N 0.692 120.019 119.950 -1.038 0.000 2.134 131 F HA 0.115 4.679 4.527 0.062 0.000 0.299 131 F C 2.138 177.767 175.800 -0.285 0.000 1.097 131 F CA 2.305 59.922 58.000 -0.638 0.000 1.264 131 F CB -0.369 38.332 39.000 -0.499 0.000 1.001 131 F HN 0.497 nan 8.300 nan 0.000 0.479 132 G N 0.123 108.836 108.800 -0.145 0.000 2.418 132 G HA2 -0.267 3.728 3.960 0.058 0.000 0.217 132 G HA3 -0.267 3.728 3.960 0.058 0.000 0.217 132 G C 1.644 176.416 174.900 -0.214 0.000 1.158 132 G CA 0.839 45.852 45.100 -0.145 0.000 0.771 132 G HN 0.189 nan 8.290 nan 0.000 0.545 133 K N 0.994 121.279 120.400 -0.192 0.000 2.097 133 K HA 0.194 4.549 4.320 0.058 0.000 0.205 133 K C 2.788 179.225 176.600 -0.271 0.000 1.050 133 K CA 1.064 57.248 56.287 -0.172 0.000 0.938 133 K CB -0.839 31.618 32.500 -0.073 0.000 0.718 133 K HN 0.227 nan 8.250 nan 0.000 0.442 134 A N 0.654 123.323 122.820 -0.253 0.000 1.940 134 A HA -0.130 4.225 4.320 0.058 0.000 0.219 134 A C 1.798 179.159 177.584 -0.371 0.000 1.176 134 A CA 1.873 53.763 52.037 -0.244 0.000 0.631 134 A CB -0.753 18.222 19.000 -0.042 0.000 0.814 134 A HN 0.170 nan 8.150 nan 0.000 0.446 135 V N -2.978 116.663 119.914 -0.456 0.000 3.416 135 V HA 0.172 4.327 4.120 0.058 0.000 0.334 135 V C 0.770 176.712 176.094 -0.253 0.000 1.271 135 V CA 0.703 62.777 62.300 -0.377 0.000 1.274 135 V CB -0.769 30.770 31.823 -0.473 0.000 1.153 135 V HN 0.568 nan 8.190 nan 0.000 0.433 136 Q N 0.077 119.712 119.800 -0.276 0.000 2.194 136 Q HA 0.344 4.719 4.340 0.058 0.000 0.214 136 Q C -0.229 175.620 176.000 -0.252 0.000 0.838 136 Q CA -0.041 55.629 55.803 -0.222 0.000 0.972 136 Q CB 0.767 29.384 28.738 -0.202 0.000 1.131 136 Q HN 0.682 nan 8.270 nan 0.000 0.498 137 Q N 0.134 119.748 119.800 -0.309 0.000 2.397 137 Q HA 0.256 4.631 4.340 0.058 0.000 0.275 137 Q C -2.137 173.780 176.000 -0.138 0.000 1.090 137 Q CA -1.980 53.643 55.803 -0.300 0.000 0.809 137 Q CB 1.747 30.084 28.738 -0.667 0.000 1.362 137 Q HN -0.114 nan 8.270 nan 0.000 0.431 138 P HA -0.101 nan 4.420 nan 0.000 0.223 138 P C 0.078 177.406 177.300 0.046 0.000 1.151 138 P CA 1.149 64.250 63.100 0.001 0.000 0.787 138 P CB 0.335 32.048 31.700 0.021 0.000 0.788 139 D N -1.323 119.135 120.400 0.096 0.000 2.772 139 D HA 0.165 4.839 4.640 0.058 0.000 0.272 139 D C 1.517 177.993 176.300 0.292 0.000 1.314 139 D CA -0.595 53.520 54.000 0.191 0.000 0.835 139 D CB -0.890 40.043 40.800 0.222 0.000 1.080 139 D HN -0.003 nan 8.370 nan 0.000 0.482 140 G N 0.103 109.000 108.800 0.162 0.000 2.430 140 G HA2 0.132 4.127 3.960 0.058 0.000 0.216 140 G HA3 0.132 4.127 3.960 0.058 0.000 0.216 140 G C 0.572 175.640 174.900 0.281 0.000 1.146 140 G CA 0.274 45.478 45.100 0.172 0.000 0.793 140 G HN 0.311 nan 8.290 nan 0.000 0.537 141 L N -0.299 121.082 121.223 0.264 0.000 2.388 141 L HA 0.741 5.115 4.340 0.058 0.000 0.264 141 L C -0.724 176.217 176.870 0.118 0.000 0.998 141 L CA -1.144 53.861 54.840 0.274 0.000 0.817 141 L CB 2.521 44.637 42.059 0.095 0.000 1.338 141 L HN 0.011 nan 8.230 nan 0.000 0.414 142 A N 2.113 124.943 122.820 0.018 0.000 2.343 142 A HA 0.776 5.130 4.320 0.058 0.000 0.308 142 A C -1.033 176.421 177.584 -0.216 0.000 1.092 142 A CA -0.477 51.346 52.037 -0.357 0.000 0.751 142 A CB 1.620 20.114 19.000 -0.843 0.000 1.203 142 A HN 0.350 nan 8.150 nan 0.000 0.452 143 V N 3.194 122.804 119.914 -0.505 0.000 2.417 143 V HA 0.374 4.529 4.120 0.058 0.000 0.291 143 V C -0.426 175.509 176.094 -0.266 0.000 1.024 143 V CA -0.563 61.455 62.300 -0.471 0.000 0.861 143 V CB 1.366 32.488 31.823 -1.169 0.000 0.985 143 V HN 0.806 nan 8.190 nan 0.000 0.436 144 L N 5.142 126.364 121.223 -0.001 0.000 2.260 144 L HA 0.752 5.127 4.340 0.058 0.000 0.289 144 L C 0.590 177.547 176.870 0.146 0.000 1.057 144 L CA 0.437 55.306 54.840 0.048 0.000 0.811 144 L CB 0.631 42.741 42.059 0.085 0.000 1.184 144 L HN 0.727 nan 8.230 nan 0.000 0.429 145 G N 6.429 115.352 108.800 0.205 0.000 2.372 145 G HA2 0.650 4.644 3.960 0.058 0.000 0.323 145 G HA3 0.650 4.644 3.960 0.058 0.000 0.323 145 G C -0.951 173.923 174.900 -0.043 0.000 1.152 145 G CA -0.441 44.815 45.100 0.259 0.000 0.906 145 G HN 0.592 nan 8.290 nan 0.000 0.460 146 I N 1.687 122.193 120.570 -0.106 0.000 2.512 146 I HA 0.287 4.491 4.170 0.058 0.000 0.287 146 I C -0.814 175.184 176.117 -0.198 0.000 1.069 146 I CA -0.658 60.540 61.300 -0.170 0.000 1.056 146 I CB 2.039 40.017 38.000 -0.038 0.000 1.229 146 I HN 0.249 nan 8.210 nan 0.000 0.429 147 F N 5.778 125.691 119.950 -0.061 0.000 2.418 147 F HA 0.344 4.905 4.527 0.058 0.000 0.341 147 F C 0.022 175.760 175.800 -0.102 0.000 1.120 147 F CA -0.287 57.590 58.000 -0.205 0.000 1.232 147 F CB 0.474 38.950 39.000 -0.874 0.000 1.175 147 F HN 0.165 nan 8.300 nan 0.000 0.569 148 L N 3.294 124.653 121.223 0.227 0.000 2.333 148 L HA 0.414 4.789 4.340 0.058 0.000 0.280 148 L C -0.257 176.753 176.870 0.234 0.000 1.004 148 L CA -0.744 54.212 54.840 0.194 0.000 0.820 148 L CB 1.566 43.739 42.059 0.190 0.000 1.247 148 L HN 0.566 nan 8.230 nan 0.000 0.416 149 K N 2.156 122.675 120.400 0.199 0.000 2.208 149 K HA 0.772 5.127 4.320 0.058 0.000 0.247 149 K C -1.093 175.559 176.600 0.087 0.000 0.953 149 K CA -0.881 55.524 56.287 0.196 0.000 0.837 149 K CB 2.052 34.693 32.500 0.235 0.000 1.131 149 K HN 0.170 nan 8.250 nan 0.000 0.431 150 V N 1.861 121.808 119.914 0.055 0.000 2.432 150 V HA 0.425 4.580 4.120 0.058 0.000 0.271 150 V C 0.566 176.669 176.094 0.015 0.000 1.046 150 V CA 0.529 62.836 62.300 0.012 0.000 0.945 150 V CB 0.305 32.125 31.823 -0.005 0.000 0.992 150 V HN 1.103 nan 8.190 nan 0.000 0.471 151 G N 3.586 112.390 108.800 0.007 0.000 3.349 151 G HA2 0.271 4.266 3.960 0.058 0.000 0.155 151 G HA3 0.271 4.266 3.960 0.058 0.000 0.155 151 G C -0.251 174.649 174.900 -0.000 0.000 1.219 151 G CA -0.144 44.961 45.100 0.008 0.000 1.356 151 G HN 0.545 nan 8.290 nan 0.000 0.687 152 S N 0.712 116.416 115.700 0.005 0.000 2.585 152 S HA 0.594 5.099 4.470 0.058 0.000 0.273 152 S C 0.645 175.245 174.600 0.001 0.000 1.339 152 S CA 0.171 58.373 58.200 0.003 0.000 1.028 152 S CB 1.310 64.514 63.200 0.008 0.000 0.906 152 S HN 1.125 nan 8.310 nan 0.000 0.528 153 A N 1.548 124.367 122.820 -0.001 0.000 2.425 153 A HA 0.404 4.759 4.320 0.058 0.000 0.242 153 A C 0.180 177.772 177.584 0.014 0.000 1.077 153 A CA -0.199 51.836 52.037 -0.003 0.000 0.781 153 A CB 0.016 19.015 19.000 -0.001 0.000 1.020 153 A HN 0.595 nan 8.150 nan 0.000 0.494 154 K N 2.581 122.994 120.400 0.022 0.000 2.292 154 K HA 0.433 4.788 4.320 0.058 0.000 0.270 154 K C -2.256 174.385 176.600 0.068 0.000 1.062 154 K CA -2.116 54.200 56.287 0.050 0.000 0.916 154 K CB 1.004 33.546 32.500 0.069 0.000 1.166 154 K HN 0.286 nan 8.250 nan 0.000 0.458 155 P HA -0.135 nan 4.420 nan 0.000 0.216 155 P C 0.910 178.273 177.300 0.105 0.000 1.150 155 P CA 1.213 64.352 63.100 0.066 0.000 0.843 155 P CB 0.262 31.989 31.700 0.045 0.000 0.787 156 G N -0.796 108.073 108.800 0.115 0.000 2.498 156 G HA2 -0.200 3.794 3.960 0.058 0.000 0.219 156 G HA3 -0.200 3.794 3.960 0.058 0.000 0.219 156 G C 1.317 176.419 174.900 0.337 0.000 1.119 156 G CA 0.270 45.464 45.100 0.156 0.000 0.766 156 G HN 0.236 nan 8.290 nan 0.000 0.552 157 L N -0.364 121.033 121.223 0.291 0.000 2.416 157 L HA 0.294 4.668 4.340 0.058 0.000 0.216 157 L C 2.492 179.521 176.870 0.265 0.000 1.098 157 L CA 0.966 56.005 54.840 0.332 0.000 0.840 157 L CB 0.009 42.198 42.059 0.217 0.000 0.981 157 L HN 0.153 nan 8.230 nan 0.000 0.462 158 Q N 0.249 120.168 119.800 0.199 0.000 2.135 158 Q HA -0.231 4.143 4.340 0.058 0.000 0.204 158 Q C 2.143 178.242 176.000 0.165 0.000 0.981 158 Q CA 1.761 57.646 55.803 0.136 0.000 0.856 158 Q CB -0.103 28.693 28.738 0.097 0.000 0.902 158 Q HN 0.423 nan 8.270 nan 0.000 0.425 159 K N -1.000 119.560 120.400 0.267 0.000 2.032 159 K HA -0.117 4.237 4.320 0.058 0.000 0.209 159 K C 1.940 178.718 176.600 0.296 0.000 1.048 159 K CA 1.515 57.982 56.287 0.300 0.000 0.927 159 K CB -0.130 32.625 32.500 0.424 0.000 0.712 159 K HN 0.101 nan 8.250 nan 0.000 0.441 160 V N 0.834 120.904 119.914 0.260 0.000 2.287 160 V HA -0.236 3.918 4.120 0.058 0.000 0.248 160 V C 2.281 178.277 176.094 -0.162 0.000 1.053 160 V CA 1.549 63.825 62.300 -0.039 0.000 1.027 160 V CB -0.385 31.446 31.823 0.013 0.000 0.646 160 V HN 0.103 nan 8.190 nan 0.000 0.447 161 V N 0.202 120.101 119.914 -0.026 0.000 2.392 161 V HA -0.260 3.895 4.120 0.058 0.000 0.249 161 V C 2.082 178.121 176.094 -0.091 0.000 1.059 161 V CA 2.191 64.456 62.300 -0.058 0.000 1.051 161 V CB -0.611 31.219 31.823 0.011 0.000 0.658 161 V HN 0.576 nan 8.190 nan 0.000 0.455 162 D N -1.105 119.276 120.400 -0.031 0.000 2.347 162 D HA -0.017 4.658 4.640 0.058 0.000 0.213 162 D C 1.716 177.983 176.300 -0.055 0.000 0.985 162 D CA 0.576 54.560 54.000 -0.027 0.000 0.879 162 D CB 0.602 41.415 40.800 0.021 0.000 0.919 162 D HN 0.347 nan 8.370 nan 0.000 0.526 163 V N 0.342 120.194 119.914 -0.105 0.000 3.608 163 V HA -0.032 4.123 4.120 0.058 0.000 0.269 163 V C 1.764 177.707 176.094 -0.252 0.000 1.245 163 V CA 0.288 62.501 62.300 -0.145 0.000 1.138 163 V CB 0.041 31.776 31.823 -0.146 0.000 0.841 163 V HN 0.012 nan 8.190 nan 0.000 0.451 164 L N 0.215 121.250 121.223 -0.313 0.000 2.079 164 L HA -0.139 4.236 4.340 0.058 0.000 0.210 164 L C 2.210 178.945 176.870 -0.225 0.000 1.081 164 L CA 1.943 56.562 54.840 -0.369 0.000 0.752 164 L CB -1.045 40.774 42.059 -0.399 0.000 0.896 164 L HN 0.336 nan 8.230 nan 0.000 0.433 165 D N -0.837 119.470 120.400 -0.156 0.000 2.172 165 D HA -0.183 4.491 4.640 0.058 0.000 0.196 165 D C 2.179 178.422 176.300 -0.095 0.000 0.999 165 D CA 1.656 55.595 54.000 -0.102 0.000 0.856 165 D CB 0.104 40.859 40.800 -0.074 0.000 0.934 165 D HN 0.469 nan 8.370 nan 0.000 0.453 166 S N -0.401 115.232 115.700 -0.111 0.000 2.575 166 S HA 0.027 4.532 4.470 0.058 0.000 0.215 166 S C 1.315 175.854 174.600 -0.102 0.000 0.966 166 S CA -0.293 57.853 58.200 -0.090 0.000 0.911 166 S CB -0.274 62.879 63.200 -0.078 0.000 0.780 166 S HN 0.387 nan 8.310 nan 0.000 0.514 167 I N -2.600 117.889 120.570 -0.135 0.000 3.241 167 I HA 0.504 4.709 4.170 0.058 0.000 0.333 167 I C 0.998 177.053 176.117 -0.105 0.000 1.534 167 I CA -0.707 60.517 61.300 -0.127 0.000 0.979 167 I CB 0.427 38.321 38.000 -0.176 0.000 1.497 167 I HN -0.062 nan 8.210 nan 0.000 0.530 168 K N 1.718 122.067 120.400 -0.084 0.000 2.103 168 K HA -0.062 4.293 4.320 0.058 0.000 0.207 168 K C 0.617 177.194 176.600 -0.038 0.000 1.048 168 K CA 1.935 58.184 56.287 -0.064 0.000 0.930 168 K CB 0.065 32.536 32.500 -0.049 0.000 0.716 168 K HN 0.688 nan 8.250 nan 0.000 0.444 169 T N -1.423 113.114 114.554 -0.029 0.000 2.932 169 T HA 0.236 4.620 4.350 0.058 0.000 0.289 169 T C -0.557 174.140 174.700 -0.005 0.000 1.039 169 T CA -1.082 61.014 62.100 -0.007 0.000 1.024 169 T CB 1.987 70.854 68.868 -0.002 0.000 1.090 169 T HN 0.026 nan 8.240 nan 0.000 0.496 170 K N 0.339 120.748 120.400 0.014 0.000 2.504 170 K HA 0.193 4.547 4.320 0.058 0.000 0.278 170 K C 1.424 178.021 176.600 -0.005 0.000 1.025 170 K CA 1.567 57.860 56.287 0.011 0.000 1.093 170 K CB -0.643 31.872 32.500 0.026 0.000 0.873 170 K HN 1.176 nan 8.250 nan 0.000 0.483 171 G N 3.165 111.955 108.800 -0.016 0.000 2.176 171 G HA2 -0.277 3.717 3.960 0.058 0.000 0.253 171 G HA3 -0.277 3.717 3.960 0.058 0.000 0.253 171 G C -0.211 174.672 174.900 -0.027 0.000 0.979 171 G CA 0.276 45.364 45.100 -0.020 0.000 0.641 171 G HN 0.614 nan 8.290 nan 0.000 0.530 172 K N 1.081 121.461 120.400 -0.033 0.000 2.270 172 K HA 0.548 4.903 4.320 0.058 0.000 0.276 172 K C 0.485 177.049 176.600 -0.059 0.000 1.023 172 K CA 0.525 56.786 56.287 -0.043 0.000 0.955 172 K CB 1.158 33.629 32.500 -0.048 0.000 0.975 172 K HN 0.510 nan 8.250 nan 0.000 0.471 173 S N 0.274 115.937 115.700 -0.061 0.000 2.627 173 S HA 0.842 5.347 4.470 0.058 0.000 0.283 173 S C -1.261 173.297 174.600 -0.071 0.000 1.127 173 S CA -0.989 57.167 58.200 -0.074 0.000 0.863 173 S CB 2.146 65.311 63.200 -0.059 0.000 1.121 173 S HN 0.651 nan 8.310 nan 0.000 0.479 174 A N 0.821 123.593 122.820 -0.081 0.000 2.539 174 A HA 0.670 5.025 4.320 0.058 0.000 0.296 174 A C -0.889 176.692 177.584 -0.006 0.000 1.073 174 A CA -0.699 51.309 52.037 -0.049 0.000 0.700 174 A CB 1.271 20.233 19.000 -0.063 0.000 1.296 174 A HN 0.936 nan 8.150 nan 0.000 0.405 175 D N 0.117 120.531 120.400 0.022 0.000 2.488 175 D HA 0.181 4.855 4.640 0.058 0.000 0.238 175 D C -1.381 175.011 176.300 0.154 0.000 1.138 175 D CA 0.905 54.934 54.000 0.049 0.000 0.873 175 D CB 0.326 41.140 40.800 0.024 0.000 1.183 175 D HN 0.304 nan 8.370 nan 0.000 0.458 176 F N 2.980 122.870 119.950 -0.099 0.000 2.824 176 F HA 0.111 4.777 4.527 0.232 0.000 0.368 176 F C -0.339 175.405 175.800 -0.092 0.000 1.398 176 F CA -0.474 57.460 58.000 -0.111 0.000 1.142 176 F CB 0.480 39.370 39.000 -0.184 0.000 1.997 176 F HN 0.172 nan 8.300 nan 0.000 0.598 177 T N -1.647 112.805 114.554 -0.170 0.000 2.927 177 T HA 0.398 4.782 4.350 0.058 0.000 0.281 177 T C 0.396 174.984 174.700 -0.187 0.000 0.998 177 T CA -0.320 61.690 62.100 -0.150 0.000 1.019 177 T CB 1.426 70.250 68.868 -0.073 0.000 1.061 177 T HN 0.432 nan 8.240 nan 0.000 0.518 178 N N -1.319 117.322 118.700 -0.098 0.000 2.741 178 N HA -0.179 4.596 4.740 0.058 0.000 0.250 178 N C -1.017 174.455 175.510 -0.064 0.000 1.115 178 N CA 0.489 53.500 53.050 -0.065 0.000 0.724 178 N CB -1.788 36.660 38.487 -0.066 0.000 1.090 178 N HN 0.655 nan 8.380 nan 0.000 0.558 179 F N 1.455 121.274 119.950 -0.218 0.000 2.404 179 F HA 0.360 4.797 4.527 -0.150 0.000 0.345 179 F C 0.196 176.057 175.800 0.102 0.000 1.110 179 F CA -0.965 56.954 58.000 -0.135 0.000 1.130 179 F CB 0.825 39.685 39.000 -0.232 0.000 1.129 179 F HN -0.054 nan 8.300 nan 0.000 0.500 180 D N 8.501 128.469 120.400 -0.721 0.000 2.396 180 D HA 0.252 4.926 4.640 0.058 0.000 0.225 180 D C -1.736 174.259 176.300 -0.509 0.000 1.121 180 D CA -2.360 51.395 54.000 -0.409 0.000 0.853 180 D CB 1.618 42.260 40.800 -0.264 0.000 1.043 180 D HN 0.312 nan 8.370 nan 0.000 0.500 181 P HA -0.072 nan 4.420 nan 0.000 0.230 181 P C 1.094 178.437 177.300 0.072 0.000 1.158 181 P CA 0.343 63.488 63.100 0.075 0.000 0.769 181 P CB 0.469 32.178 31.700 0.016 0.000 0.807 182 R N -0.050 120.503 120.500 0.089 0.000 2.159 182 R HA -0.045 4.330 4.340 0.058 0.000 0.237 182 R C 2.412 178.724 176.300 0.020 0.000 1.131 182 R CA 1.372 57.526 56.100 0.090 0.000 0.982 182 R CB -1.049 29.284 30.300 0.054 0.000 0.868 182 R HN 0.239 nan 8.270 nan 0.000 0.453 183 G N 0.105 108.880 108.800 -0.042 0.000 2.776 183 G HA2 -0.073 3.922 3.960 0.058 0.000 0.209 183 G HA3 -0.073 3.922 3.960 0.058 0.000 0.209 183 G C 1.030 175.963 174.900 0.055 0.000 1.145 183 G CA 0.099 45.191 45.100 -0.013 0.000 0.791 183 G HN 0.183 nan 8.290 nan 0.000 0.530 184 L N -0.073 121.191 121.223 0.068 0.000 2.693 184 L HA 0.393 4.768 4.340 0.058 0.000 0.235 184 L C 0.481 177.385 176.870 0.058 0.000 1.127 184 L CA -0.232 54.663 54.840 0.092 0.000 0.914 184 L CB 0.212 42.310 42.059 0.065 0.000 1.193 184 L HN 0.050 nan 8.230 nan 0.000 0.502 185 L N 1.551 122.799 121.223 0.040 0.000 2.375 185 L HA 0.351 4.725 4.340 0.058 0.000 0.271 185 L C -1.861 175.017 176.870 0.013 0.000 1.107 185 L CA -1.760 53.091 54.840 0.018 0.000 0.806 185 L CB 0.409 42.467 42.059 -0.002 0.000 1.146 185 L HN -0.143 nan 8.230 nan 0.000 0.447 186 P HA 0.148 nan 4.420 nan 0.000 0.277 186 P C -0.010 177.279 177.300 -0.018 0.000 1.271 186 P CA -0.474 62.624 63.100 -0.003 0.000 0.795 186 P CB 1.003 32.698 31.700 -0.008 0.000 1.101 187 E N -0.501 119.686 120.200 -0.022 0.000 2.038 187 E HA -0.086 4.298 4.350 0.058 0.000 0.195 187 E C 0.764 177.337 176.600 -0.045 0.000 1.000 187 E CA 1.214 57.595 56.400 -0.031 0.000 0.803 187 E CB -0.305 29.376 29.700 -0.031 0.000 0.750 187 E HN 0.319 nan 8.360 nan 0.000 0.448 188 S N -0.042 115.622 115.700 -0.059 0.000 2.537 188 S HA 0.212 4.717 4.470 0.058 0.000 0.275 188 S C 0.515 175.071 174.600 -0.073 0.000 1.272 188 S CA -0.420 57.731 58.200 -0.081 0.000 1.050 188 S CB 0.576 63.701 63.200 -0.126 0.000 0.961 188 S HN 0.145 nan 8.310 nan 0.000 0.496 189 L N 3.054 124.245 121.223 -0.054 0.000 2.741 189 L HA 0.265 4.639 4.340 0.058 0.000 0.237 189 L C -0.138 176.768 176.870 0.060 0.000 1.178 189 L CA -0.218 54.617 54.840 -0.009 0.000 0.973 189 L CB -0.058 41.998 42.059 -0.005 0.000 1.255 189 L HN 0.527 nan 8.230 nan 0.000 0.498 190 D N 1.240 121.597 120.400 -0.072 0.000 2.455 190 D HA 0.178 4.853 4.640 0.058 0.000 0.241 190 D C -0.380 175.853 176.300 -0.112 0.000 1.138 190 D CA 0.767 54.667 54.000 -0.167 0.000 0.877 190 D CB 0.623 41.095 40.800 -0.546 0.000 1.187 190 D HN 0.132 nan 8.370 nan 0.000 0.451 191 Y N -1.259 119.000 120.300 -0.068 0.000 2.655 191 Y HA 0.645 5.230 4.550 0.058 0.000 0.336 191 Y C -1.234 174.619 175.900 -0.079 0.000 1.154 191 Y CA -1.490 56.549 58.100 -0.101 0.000 1.055 191 Y CB 1.090 39.545 38.460 -0.008 0.000 1.295 191 Y HN 0.216 nan 8.280 nan 0.000 0.465 192 W N 0.761 122.319 121.300 0.431 0.000 2.627 192 W HA 0.621 5.315 4.660 0.057 0.000 0.339 192 W C -0.683 176.085 176.519 0.415 0.000 1.058 192 W CA -0.736 56.801 57.345 0.320 0.000 1.223 192 W CB 2.218 31.830 29.460 0.254 0.000 1.389 192 W HN 0.707 nan 8.180 nan 0.000 0.541 193 T N 2.428 117.335 114.554 0.589 0.000 2.916 193 T HA 0.672 5.057 4.350 0.058 0.000 0.305 193 T C -1.707 173.263 174.700 0.449 0.000 1.119 193 T CA -0.232 62.141 62.100 0.456 0.000 1.008 193 T CB 1.439 70.524 68.868 0.363 0.000 1.129 193 T HN 0.337 nan 8.240 nan 0.000 0.480 194 Y N 1.733 122.173 120.300 0.232 0.000 2.641 194 Y HA 0.766 5.351 4.550 0.057 0.000 0.333 194 Y C -3.289 172.745 175.900 0.223 0.000 1.174 194 Y CA -2.541 55.675 58.100 0.193 0.000 1.057 194 Y CB 0.665 39.224 38.460 0.166 0.000 1.322 194 Y HN 0.419 nan 8.280 nan 0.000 0.457 195 P HA 0.519 nan 4.420 nan 0.000 0.286 195 P C -0.444 176.950 177.300 0.156 0.000 1.269 195 P CA 0.401 63.545 63.100 0.073 0.000 0.787 195 P CB 1.914 33.689 31.700 0.124 0.000 0.920 196 G N 1.599 110.477 108.800 0.130 0.000 3.003 196 G HA2 0.646 4.641 3.960 0.058 0.000 0.243 196 G HA3 0.646 4.641 3.960 0.058 0.000 0.243 196 G C -1.070 174.000 174.900 0.283 0.000 1.176 196 G CA -0.389 44.900 45.100 0.315 0.000 0.812 196 G HN 0.659 nan 8.290 nan 0.000 0.584 197 S N -1.350 114.592 115.700 0.403 0.000 2.651 197 S HA 0.696 5.201 4.470 0.058 0.000 0.279 197 S C -0.980 173.846 174.600 0.376 0.000 1.148 197 S CA -0.653 57.716 58.200 0.282 0.000 0.837 197 S CB 1.482 64.799 63.200 0.193 0.000 1.138 197 S HN 0.565 nan 8.310 nan 0.000 0.478 198 L N 2.092 123.439 121.223 0.207 0.000 2.514 198 L HA 0.216 4.591 4.340 0.058 0.000 0.280 198 L C 1.928 178.926 176.870 0.214 0.000 1.223 198 L CA 1.039 56.004 54.840 0.208 0.000 0.864 198 L CB 0.378 42.480 42.059 0.072 0.000 1.118 198 L HN 1.082 nan 8.230 nan 0.000 0.494 199 T N -3.235 111.490 114.554 0.285 0.000 3.086 199 T HA 0.126 4.510 4.350 0.058 0.000 0.250 199 T C 0.520 175.326 174.700 0.176 0.000 1.074 199 T CA 0.241 62.484 62.100 0.238 0.000 0.988 199 T CB -0.512 68.499 68.868 0.240 0.000 0.988 199 T HN 0.668 nan 8.240 nan 0.000 0.530 200 T N -0.288 114.228 114.554 -0.063 0.000 2.885 200 T HA 0.621 5.005 4.350 0.058 0.000 0.285 200 T C -3.323 170.778 174.700 -0.998 0.000 1.019 200 T CA -2.588 59.138 62.100 -0.623 0.000 1.010 200 T CB 1.601 70.234 68.868 -0.392 0.000 1.022 200 T HN -0.203 nan 8.240 nan 0.000 0.466 201 P HA 0.124 nan 4.420 nan 0.000 0.264 201 P C -1.837 174.801 177.300 -1.102 0.000 1.183 201 P CA -0.913 61.047 63.100 -1.901 0.000 0.763 201 P CB -0.003 29.852 31.700 -3.074 0.000 0.807 202 P HA 0.152 nan 4.420 nan 0.000 0.257 202 P C 0.131 177.179 177.300 -0.420 0.000 1.325 202 P CA 0.034 62.708 63.100 -0.709 0.000 0.850 202 P CB -0.071 31.513 31.700 -0.192 0.000 1.324 203 L N -2.628 118.373 121.223 -0.369 0.000 3.843 203 L HA -0.213 4.162 4.340 0.058 0.000 0.411 203 L C 0.138 176.987 176.870 -0.035 0.000 1.205 203 L CA 0.086 54.837 54.840 -0.149 0.000 0.945 203 L CB -2.313 39.683 42.059 -0.106 0.000 1.929 203 L HN 0.098 nan 8.230 nan 0.000 0.934 204 L N 0.808 122.005 121.223 -0.042 0.000 2.490 204 L HA 0.020 4.395 4.340 0.058 0.000 0.274 204 L C 1.268 178.149 176.870 0.018 0.000 1.201 204 L CA 0.427 55.258 54.840 -0.016 0.000 0.869 204 L CB 0.192 42.223 42.059 -0.046 0.000 1.123 204 L HN 0.159 nan 8.230 nan 0.000 0.484 205 E N 2.665 122.880 120.200 0.025 0.000 2.110 205 E HA 0.109 4.494 4.350 0.058 0.000 0.300 205 E C -0.163 176.452 176.600 0.024 0.000 1.278 205 E CA -0.242 56.188 56.400 0.050 0.000 1.365 205 E CB 0.100 29.835 29.700 0.058 0.000 1.283 205 E HN 0.643 nan 8.360 nan 0.000 0.490 206 C N 0.739 120.044 119.300 0.008 0.000 3.525 206 C HA 0.221 4.715 4.460 0.058 0.000 0.289 206 C C 0.540 175.518 174.990 -0.020 0.000 1.496 206 C CA -0.524 58.480 59.018 -0.023 0.000 1.804 206 C CB -0.257 27.436 27.740 -0.077 0.000 2.708 206 C HN 0.248 nan 8.230 nan 0.000 0.642 207 V N 1.662 121.555 119.914 -0.036 0.000 2.483 207 V HA 0.407 4.562 4.120 0.058 0.000 0.295 207 V C 0.139 176.117 176.094 -0.193 0.000 1.035 207 V CA 0.266 62.460 62.300 -0.176 0.000 0.896 207 V CB 1.704 33.306 31.823 -0.369 0.000 0.986 207 V HN 0.324 nan 8.190 nan 0.000 0.447 208 T N 4.451 118.850 114.554 -0.258 0.000 2.738 208 T HA 0.301 4.686 4.350 0.058 0.000 0.298 208 T C -0.561 173.908 174.700 -0.385 0.000 0.962 208 T CA -0.017 61.936 62.100 -0.246 0.000 0.972 208 T CB 0.073 68.811 68.868 -0.217 0.000 0.928 208 T HN 0.567 nan 8.240 nan 0.000 0.474 209 W N 3.588 124.671 121.300 -0.362 0.000 2.315 209 W HA 0.580 5.273 4.660 0.056 0.000 0.316 209 W C -0.022 176.375 176.519 -0.203 0.000 1.211 209 W CA -0.761 56.380 57.345 -0.339 0.000 1.201 209 W CB 0.620 29.719 29.460 -0.601 0.000 1.184 209 W HN 0.447 nan 8.180 nan 0.000 0.544 210 I N 4.547 125.167 120.570 0.082 0.000 2.448 210 I HA 0.210 4.415 4.170 0.058 0.000 0.281 210 I C -0.878 175.316 176.117 0.129 0.000 1.027 210 I CA -0.871 60.440 61.300 0.017 0.000 1.111 210 I CB 1.055 38.878 38.000 -0.296 0.000 1.236 210 I HN -0.082 nan 8.210 nan 0.000 0.452 211 V N 7.058 127.121 119.914 0.250 0.000 2.334 211 V HA 0.363 4.518 4.120 0.058 0.000 0.281 211 V C 0.387 176.626 176.094 0.240 0.000 1.016 211 V CA -0.576 61.841 62.300 0.195 0.000 0.832 211 V CB 1.578 33.506 31.823 0.175 0.000 0.999 211 V HN 0.505 nan 8.190 nan 0.000 0.439 212 L N 4.025 125.295 121.223 0.078 0.000 2.456 212 L HA 0.202 4.577 4.340 0.058 0.000 0.272 212 L C 1.675 178.577 176.870 0.054 0.000 1.189 212 L CA -0.007 54.857 54.840 0.040 0.000 0.846 212 L CB 0.445 42.498 42.059 -0.010 0.000 1.111 212 L HN 0.675 nan 8.230 nan 0.000 0.475 213 K N 2.011 122.294 120.400 -0.195 0.000 2.057 213 K HA -0.096 4.259 4.320 0.058 0.000 0.206 213 K C 0.758 177.354 176.600 -0.007 0.000 1.050 213 K CA 1.019 57.133 56.287 -0.288 0.000 0.935 213 K CB 0.199 32.230 32.500 -0.781 0.000 0.715 213 K HN 0.589 nan 8.250 nan 0.000 0.439 214 E N 2.077 122.241 120.200 -0.061 0.000 2.152 214 E HA 0.144 4.529 4.350 0.058 0.000 0.285 214 E C -2.379 174.246 176.600 0.041 0.000 1.043 214 E CA -2.870 53.523 56.400 -0.011 0.000 0.839 214 E CB 0.884 30.549 29.700 -0.058 0.000 1.069 214 E HN 0.124 nan 8.360 nan 0.000 0.399 215 P HA 0.107 nan 4.420 nan 0.000 0.274 215 P C -0.103 177.231 177.300 0.057 0.000 1.237 215 P CA -0.125 63.005 63.100 0.049 0.000 0.793 215 P CB 0.609 32.319 31.700 0.017 0.000 0.977 216 I N -2.334 118.276 120.570 0.067 0.000 2.664 216 I HA 0.503 4.708 4.170 0.058 0.000 0.308 216 I C -0.210 175.953 176.117 0.077 0.000 0.984 216 I CA -0.668 60.673 61.300 0.068 0.000 1.213 216 I CB 1.395 39.442 38.000 0.078 0.000 1.379 216 I HN 0.054 nan 8.210 nan 0.000 0.501 217 S N 3.555 119.291 115.700 0.060 0.000 2.489 217 S HA 0.640 5.144 4.470 0.058 0.000 0.291 217 S C -0.237 174.381 174.600 0.030 0.000 1.151 217 S CA -0.668 57.561 58.200 0.049 0.000 1.082 217 S CB 1.610 64.834 63.200 0.038 0.000 1.019 217 S HN 0.633 nan 8.310 nan 0.000 0.492 218 V N 0.917 120.834 119.914 0.005 0.000 2.914 218 V HA 0.887 5.042 4.120 0.058 0.000 0.314 218 V C 0.053 176.113 176.094 -0.056 0.000 1.084 218 V CA -1.082 61.194 62.300 -0.040 0.000 0.963 218 V CB 1.638 33.396 31.823 -0.108 0.000 1.025 218 V HN 0.841 nan 8.190 nan 0.000 0.432 219 S N 1.644 117.303 115.700 -0.069 0.000 2.632 219 S HA 0.307 4.811 4.470 0.058 0.000 0.267 219 S C 1.388 175.932 174.600 -0.093 0.000 1.276 219 S CA 0.141 58.304 58.200 -0.061 0.000 0.998 219 S CB 1.192 64.365 63.200 -0.046 0.000 0.953 219 S HN 1.875 nan 8.310 nan 0.000 0.547 220 S N 0.963 116.623 115.700 -0.067 0.000 2.383 220 S HA -0.183 4.321 4.470 0.058 0.000 0.229 220 S C 1.359 175.907 174.600 -0.087 0.000 1.030 220 S CA 1.342 59.500 58.200 -0.071 0.000 1.002 220 S CB -0.870 62.306 63.200 -0.040 0.000 0.829 220 S HN 0.795 nan 8.310 nan 0.000 0.467 221 E N 1.728 121.885 120.200 -0.072 0.000 2.110 221 E HA -0.102 4.282 4.350 0.058 0.000 0.193 221 E C 2.397 178.933 176.600 -0.107 0.000 0.988 221 E CA 1.467 57.825 56.400 -0.070 0.000 0.804 221 E CB -0.388 29.284 29.700 -0.047 0.000 0.745 221 E HN 0.695 nan 8.360 nan 0.000 0.458 222 Q N -0.126 119.590 119.800 -0.141 0.000 2.020 222 Q HA -0.100 4.274 4.340 0.058 0.000 0.202 222 Q C 2.329 178.095 176.000 -0.391 0.000 0.982 222 Q CA 1.378 57.056 55.803 -0.210 0.000 0.838 222 Q CB -0.269 28.346 28.738 -0.205 0.000 0.899 222 Q HN 0.207 nan 8.270 nan 0.000 0.423 223 V N 0.747 120.388 119.914 -0.454 0.000 2.759 223 V HA -0.185 3.970 4.120 0.058 0.000 0.256 223 V C 1.942 177.840 176.094 -0.327 0.000 1.080 223 V CA 1.076 63.005 62.300 -0.618 0.000 1.101 223 V CB -0.174 31.396 31.823 -0.422 0.000 0.698 223 V HN 0.304 nan 8.190 nan 0.000 0.477 224 L N -0.474 120.642 121.223 -0.179 0.000 2.141 224 L HA -0.144 4.231 4.340 0.058 0.000 0.209 224 L C 2.474 179.309 176.870 -0.059 0.000 1.094 224 L CA 1.724 56.516 54.840 -0.081 0.000 0.763 224 L CB -0.291 41.738 42.059 -0.051 0.000 0.908 224 L HN 0.241 nan 8.230 nan 0.000 0.437 225 K N -1.416 118.936 120.400 -0.079 0.000 2.155 225 K HA -0.084 4.271 4.320 0.058 0.000 0.203 225 K C 1.874 178.468 176.600 -0.010 0.000 1.052 225 K CA 0.887 57.150 56.287 -0.041 0.000 0.948 225 K CB -0.058 32.414 32.500 -0.046 0.000 0.728 225 K HN 0.030 nan 8.250 nan 0.000 0.448 226 F N 1.451 121.162 119.950 -0.398 0.000 2.091 226 F HA -0.170 4.385 4.527 0.047 0.000 0.299 226 F C 1.732 177.351 175.800 -0.301 0.000 1.103 226 F CA 1.355 58.960 58.000 -0.659 0.000 1.228 226 F CB -0.563 37.572 39.000 -1.441 0.000 0.984 226 F HN -0.053 nan 8.300 nan 0.000 0.477 227 R N 0.076 120.618 120.500 0.069 0.000 2.323 227 R HA -0.035 4.339 4.340 0.058 0.000 0.198 227 R C 1.474 177.854 176.300 0.134 0.000 0.988 227 R CA 0.376 56.622 56.100 0.244 0.000 1.041 227 R CB -0.230 30.197 30.300 0.211 0.000 0.926 227 R HN 0.286 nan 8.270 nan 0.000 0.476 228 K N 0.180 120.618 120.400 0.063 0.000 2.367 228 K HA 0.163 4.517 4.320 0.058 0.000 0.194 228 K C 0.339 176.945 176.600 0.009 0.000 1.027 228 K CA -0.079 56.224 56.287 0.026 0.000 1.075 228 K CB 0.414 32.913 32.500 -0.003 0.000 0.845 228 K HN 0.048 nan 8.250 nan 0.000 0.529 229 L N 1.236 122.473 121.223 0.023 0.000 2.474 229 L HA 0.019 4.394 4.340 0.058 0.000 0.259 229 L C 0.127 176.975 176.870 -0.037 0.000 1.232 229 L CA 0.214 55.055 54.840 0.001 0.000 0.821 229 L CB 0.262 42.358 42.059 0.061 0.000 1.108 229 L HN 0.147 nan 8.230 nan 0.000 0.495 230 N N -0.487 118.181 118.700 -0.053 0.000 2.284 230 N HA 0.252 5.027 4.740 0.058 0.000 0.300 230 N C -0.034 175.452 175.510 -0.040 0.000 1.047 230 N CA -0.682 52.336 53.050 -0.053 0.000 0.821 230 N CB 1.679 40.169 38.487 0.006 0.000 1.337 230 N HN 0.351 nan 8.380 nan 0.000 0.482 231 F N 0.660 120.643 119.950 0.055 0.000 2.206 231 F HA -0.057 4.506 4.527 0.061 0.000 0.298 231 F C 1.664 177.467 175.800 0.005 0.000 1.090 231 F CA 0.407 58.426 58.000 0.031 0.000 1.323 231 F CB -0.252 38.768 39.000 0.033 0.000 1.028 231 F HN 0.490 nan 8.300 nan 0.000 0.492 232 N N 0.777 119.594 118.700 0.195 0.000 2.467 232 N HA 0.175 4.950 4.740 0.058 0.000 0.262 232 N C 0.507 176.053 175.510 0.059 0.000 1.234 232 N CA 0.222 53.333 53.050 0.102 0.000 0.952 232 N CB 0.810 39.346 38.487 0.082 0.000 1.158 232 N HN 0.103 nan 8.380 nan 0.000 0.463 233 G N -0.511 108.310 108.800 0.035 0.000 2.634 233 G HA2 0.050 4.045 3.960 0.058 0.000 0.255 233 G HA3 0.050 4.045 3.960 0.058 0.000 0.255 233 G C -0.228 174.681 174.900 0.014 0.000 1.205 233 G CA -0.515 44.596 45.100 0.019 0.000 0.884 233 G HN 0.769 nan 8.290 nan 0.000 0.549 234 E N -0.515 119.689 120.200 0.006 0.000 2.442 234 E HA 0.294 4.679 4.350 0.058 0.000 0.262 234 E C 1.470 178.072 176.600 0.004 0.000 1.004 234 E CA 0.865 57.267 56.400 0.002 0.000 0.928 234 E CB 0.083 29.781 29.700 -0.004 0.000 0.937 234 E HN 1.013 nan 8.360 nan 0.000 0.446 235 G N 3.468 112.271 108.800 0.004 0.000 2.284 235 G HA2 -0.329 3.666 3.960 0.058 0.000 0.261 235 G HA3 -0.329 3.666 3.960 0.058 0.000 0.261 235 G C 0.100 175.004 174.900 0.007 0.000 0.997 235 G CA 0.664 45.767 45.100 0.004 0.000 0.621 235 G HN 0.618 nan 8.290 nan 0.000 0.534 236 E N 1.259 121.465 120.200 0.010 0.000 2.314 236 E HA 0.463 4.848 4.350 0.058 0.000 0.262 236 E C -2.293 174.318 176.600 0.019 0.000 1.093 236 E CA -1.838 54.570 56.400 0.013 0.000 0.908 236 E CB 0.583 30.293 29.700 0.016 0.000 1.091 236 E HN 0.153 nan 8.360 nan 0.000 0.425 237 P HA -0.030 nan 4.420 nan 0.000 0.268 237 P C -0.795 176.529 177.300 0.040 0.000 1.204 237 P CA 0.230 63.346 63.100 0.026 0.000 0.768 237 P CB 0.428 32.142 31.700 0.023 0.000 0.842 238 E N 2.321 122.546 120.200 0.041 0.000 2.366 238 E HA 0.008 4.393 4.350 0.058 0.000 0.266 238 E C -0.278 176.368 176.600 0.077 0.000 1.015 238 E CA 0.203 56.635 56.400 0.052 0.000 0.906 238 E CB 0.377 30.101 29.700 0.040 0.000 0.979 238 E HN 0.251 nan 8.360 nan 0.000 0.443 239 E N 4.149 124.416 120.200 0.111 0.000 2.182 239 E HA 0.246 4.630 4.350 0.058 0.000 0.258 239 E C -0.756 175.941 176.600 0.162 0.000 0.879 239 E CA -0.692 55.814 56.400 0.177 0.000 0.754 239 E CB 0.828 30.681 29.700 0.255 0.000 1.162 239 E HN 0.490 nan 8.360 nan 0.000 0.419 240 L N 3.073 124.362 121.223 0.110 0.000 2.456 240 L HA 0.210 4.585 4.340 0.058 0.000 0.272 240 L C 1.191 177.943 176.870 -0.197 0.000 1.189 240 L CA 0.116 54.963 54.840 0.011 0.000 0.846 240 L CB 0.393 42.488 42.059 0.060 0.000 1.111 240 L HN 0.413 nan 8.230 nan 0.000 0.475 241 M N 5.881 125.209 119.600 -0.454 0.000 2.557 241 M HA 0.343 4.858 4.480 0.058 0.000 0.328 241 M C -0.833 175.287 176.300 -0.300 0.000 1.423 241 M CA -0.293 54.371 55.300 -1.059 0.000 1.418 241 M CB -0.124 32.068 32.600 -0.680 0.000 1.381 241 M HN 0.458 nan 8.290 nan 0.000 0.467 242 V N 0.930 120.714 119.914 -0.218 0.000 3.147 242 V HA 0.542 4.697 4.120 0.058 0.000 0.306 242 V C -0.465 175.664 176.094 0.058 0.000 1.209 242 V CA -0.975 61.328 62.300 0.005 0.000 1.023 242 V CB 1.948 33.892 31.823 0.201 0.000 1.059 242 V HN 0.733 nan 8.190 nan 0.000 0.435 243 D N 2.253 122.695 120.400 0.071 0.000 2.689 243 D HA -0.154 4.521 4.640 0.058 0.000 0.237 243 D C 0.245 176.387 176.300 -0.264 0.000 1.148 243 D CA 1.393 55.473 54.000 0.133 0.000 0.656 243 D CB -0.847 40.028 40.800 0.125 0.000 1.050 243 D HN 1.067 nan 8.370 nan 0.000 0.426 244 N N 0.335 118.798 118.700 -0.394 0.000 2.802 244 N HA 0.058 4.832 4.740 0.058 0.000 0.288 244 N C -0.111 175.022 175.510 -0.629 0.000 1.268 244 N CA -0.540 51.852 53.050 -1.098 0.000 1.035 244 N CB -0.406 37.664 38.487 -0.695 0.000 1.353 244 N HN 0.402 nan 8.380 nan 0.000 0.522 245 W N -0.556 120.575 121.300 -0.281 0.000 2.736 245 W HA 0.533 5.227 4.660 0.056 0.000 0.335 245 W C -0.369 176.283 176.519 0.222 0.000 1.059 245 W CA -1.116 56.273 57.345 0.074 0.000 1.226 245 W CB 0.680 30.184 29.460 0.072 0.000 1.416 245 W HN -0.128 nan 8.180 nan 0.000 0.505 246 R N 4.253 125.001 120.500 0.413 0.000 2.297 246 R HA 0.369 4.744 4.340 0.058 0.000 0.308 246 R C -2.083 174.369 176.300 0.253 0.000 1.029 246 R CA -1.429 54.791 56.100 0.200 0.000 0.929 246 R CB 1.186 31.619 30.300 0.222 0.000 1.046 246 R HN 0.164 nan 8.270 nan 0.000 0.461 247 P HA 0.051 nan 4.420 nan 0.000 0.273 247 P C -0.954 176.397 177.300 0.085 0.000 1.250 247 P CA -0.314 62.932 63.100 0.244 0.000 0.793 247 P CB 0.494 32.274 31.700 0.133 0.000 1.011 248 A N 1.819 124.676 122.820 0.062 0.000 2.565 248 A HA 0.082 4.437 4.320 0.058 0.000 0.237 248 A C 0.474 178.041 177.584 -0.028 0.000 1.053 248 A CA 0.324 52.349 52.037 -0.020 0.000 0.755 248 A CB -0.533 18.451 19.000 -0.026 0.000 0.980 248 A HN 0.414 nan 8.150 nan 0.000 0.506 249 Q N 1.096 120.870 119.800 -0.044 0.000 2.241 249 Q HA 0.510 4.884 4.340 0.058 0.000 0.262 249 Q C -2.517 173.461 176.000 -0.035 0.000 1.014 249 Q CA -2.113 53.672 55.803 -0.030 0.000 0.885 249 Q CB 0.360 29.095 28.738 -0.006 0.000 1.311 249 Q HN 0.495 nan 8.270 nan 0.000 0.461 250 P HA 0.029 nan 4.420 nan 0.000 0.271 250 P C 0.440 177.727 177.300 -0.022 0.000 1.216 250 P CA -0.252 62.833 63.100 -0.026 0.000 0.771 250 P CB 0.549 32.239 31.700 -0.017 0.000 0.864 251 L N 3.180 124.380 121.223 -0.039 0.000 2.156 251 L HA -0.080 4.295 4.340 0.058 0.000 0.208 251 L C 0.979 177.848 176.870 -0.002 0.000 1.095 251 L CA 1.526 56.341 54.840 -0.043 0.000 0.770 251 L CB -0.712 41.304 42.059 -0.073 0.000 0.914 251 L HN 0.390 nan 8.230 nan 0.000 0.439 252 K N -1.597 118.803 120.400 -0.000 0.000 1.882 252 K HA -0.354 4.001 4.320 0.058 0.000 0.199 252 K C 0.808 177.419 176.600 0.018 0.000 1.562 252 K CA 1.543 57.838 56.287 0.013 0.000 0.515 252 K CB -2.032 30.484 32.500 0.027 0.000 0.682 252 K HN 0.304 nan 8.250 nan 0.000 0.843 253 N N 2.676 121.395 118.700 0.031 0.000 2.843 253 N HA 0.157 4.931 4.740 0.058 0.000 0.284 253 N C 0.168 175.708 175.510 0.049 0.000 1.274 253 N CA 0.389 53.460 53.050 0.035 0.000 1.045 253 N CB -0.325 38.184 38.487 0.036 0.000 1.370 253 N HN 0.262 nan 8.380 nan 0.000 0.525 254 R N -0.209 120.321 120.500 0.050 0.000 2.750 254 R HA 0.451 4.825 4.340 0.058 0.000 0.281 254 R C -0.948 175.387 176.300 0.058 0.000 0.972 254 R CA -0.690 55.456 56.100 0.078 0.000 0.912 254 R CB 1.659 32.032 30.300 0.122 0.000 1.187 254 R HN 0.325 nan 8.270 nan 0.000 0.464 255 Q N 2.137 121.986 119.800 0.082 0.000 2.337 255 Q HA 0.443 4.818 4.340 0.058 0.000 0.266 255 Q C -0.582 175.484 176.000 0.110 0.000 1.023 255 Q CA -0.571 55.273 55.803 0.068 0.000 0.829 255 Q CB 2.670 31.442 28.738 0.058 0.000 1.306 255 Q HN 0.508 nan 8.270 nan 0.000 0.449 256 I N 2.438 123.056 120.570 0.079 0.000 2.353 256 I HA 0.298 4.503 4.170 0.058 0.000 0.293 256 I C 0.137 176.342 176.117 0.147 0.000 0.992 256 I CA -0.440 60.942 61.300 0.137 0.000 1.268 256 I CB 0.964 38.983 38.000 0.032 0.000 1.387 256 I HN 0.212 nan 8.210 nan 0.000 0.478 257 K N 4.982 125.500 120.400 0.196 0.000 2.156 257 K HA 0.771 5.126 4.320 0.058 0.000 0.254 257 K C -0.663 176.028 176.600 0.152 0.000 0.950 257 K CA -0.724 55.637 56.287 0.124 0.000 0.849 257 K CB 2.199 34.739 32.500 0.068 0.000 1.100 257 K HN 0.658 nan 8.250 nan 0.000 0.434 258 A N 0.827 123.643 122.820 -0.007 0.000 2.317 258 A HA 0.260 4.614 4.320 0.058 0.000 0.327 258 A C 0.722 178.094 177.584 -0.354 0.000 1.178 258 A CA -0.621 51.251 52.037 -0.274 0.000 0.817 258 A CB 0.831 19.495 19.000 -0.560 0.000 1.189 258 A HN 0.787 nan 8.150 nan 0.000 0.489 259 S N 0.934 116.334 115.700 -0.500 0.000 2.593 259 S HA 0.340 4.845 4.470 0.058 0.000 0.217 259 S C 0.187 174.827 174.600 0.068 0.000 0.966 259 S CA 0.353 58.298 58.200 -0.425 0.000 0.914 259 S CB -0.836 61.700 63.200 -1.107 0.000 0.776 259 S HN 1.137 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.973 119.950 0.038 0.000 2.286 260 F HA 0.000 4.562 4.527 0.059 0.000 0.279 260 F CA 0.000 57.960 58.000 -0.066 0.000 1.383 260 F CB 0.000 38.888 39.000 -0.186 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574