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 1cim_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 0.000 175.341 175.328 0.022 0.000 0.993 4 H CA 0.000 56.068 56.048 0.034 0.000 1.023 4 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 5 W N 1.732 123.077 121.300 0.076 0.000 2.148 5 W HA 0.469 5.138 4.660 0.014 0.000 0.347 5 W C -0.414 176.065 176.519 -0.067 0.000 1.288 5 W CA 0.454 57.786 57.345 -0.021 0.000 1.252 5 W CB -0.185 29.077 29.460 -0.330 0.000 1.156 5 W HN 0.708 nan 8.180 nan 0.000 0.580 6 G N 1.471 110.348 108.800 0.129 0.000 2.793 6 G HA2 0.412 4.357 3.960 -0.025 0.000 0.248 6 G HA3 0.412 4.357 3.960 -0.025 0.000 0.248 6 G C -1.736 173.081 174.900 -0.138 0.000 1.198 6 G CA -0.679 44.296 45.100 -0.209 0.000 0.865 6 G HN 0.469 nan 8.290 nan 0.000 0.534 7 Y N 0.620 120.877 120.300 -0.072 0.000 2.717 7 Y HA 0.452 4.980 4.550 -0.038 0.000 0.250 7 Y C 1.437 177.266 175.900 -0.118 0.000 1.149 7 Y CA -0.196 57.881 58.100 -0.038 0.000 1.211 7 Y CB 1.085 39.518 38.460 -0.044 0.000 1.289 7 Y HN 0.674 nan 8.280 nan 0.000 0.552 8 G N 0.211 108.998 108.800 -0.021 0.000 2.543 8 G HA2 0.191 4.136 3.960 -0.025 0.000 0.290 8 G HA3 0.191 4.136 3.960 -0.025 0.000 0.290 8 G C 0.603 175.470 174.900 -0.055 0.000 1.310 8 G CA -0.397 44.685 45.100 -0.030 0.000 1.025 8 G HN 0.054 nan 8.290 nan 0.000 0.502 9 K N -0.977 119.355 120.400 -0.113 0.000 2.097 9 K HA -0.040 4.265 4.320 -0.025 0.000 0.206 9 K C 2.019 178.421 176.600 -0.330 0.000 1.049 9 K CA 1.573 57.717 56.287 -0.237 0.000 0.933 9 K CB -0.273 31.983 32.500 -0.408 0.000 0.717 9 K HN 0.638 nan 8.250 nan 0.000 0.442 10 H N -0.875 118.140 119.070 -0.092 0.000 2.547 10 H HA 0.100 4.640 4.556 -0.028 0.000 0.272 10 H C 0.509 175.477 175.328 -0.600 0.000 0.971 10 H CA 0.944 56.815 56.048 -0.295 0.000 1.245 10 H CB 0.277 29.937 29.762 -0.171 0.000 1.440 10 H HN 0.279 nan 8.280 nan 0.000 0.540 11 N N -0.231 118.348 118.700 -0.201 0.000 2.184 11 N HA 0.105 4.830 4.740 -0.025 0.000 0.234 11 N C 0.632 176.243 175.510 0.169 0.000 1.282 11 N CA 0.200 53.209 53.050 -0.067 0.000 0.877 11 N CB 0.040 38.533 38.487 0.011 0.000 1.184 11 N HN 0.153 nan 8.380 nan 0.000 0.510 12 G N 1.319 110.180 108.800 0.101 0.000 2.553 12 G HA2 0.299 4.244 3.960 -0.025 0.000 0.278 12 G HA3 0.299 4.244 3.960 -0.025 0.000 0.278 12 G C -1.525 173.072 174.900 -0.505 0.000 1.349 12 G CA -1.094 43.987 45.100 -0.033 0.000 1.037 12 G HN -0.076 nan 8.290 nan 0.000 0.508 13 P HA -0.131 nan 4.420 nan 0.000 0.216 13 P C 1.787 178.545 177.300 -0.903 0.000 1.153 13 P CA 1.618 63.687 63.100 -1.719 0.000 0.858 13 P CB 0.152 31.227 31.700 -1.041 0.000 0.789 14 E N -1.248 118.664 120.200 -0.479 0.000 2.409 14 E HA -0.210 4.125 4.350 -0.025 0.000 0.198 14 E C 1.209 177.675 176.600 -0.222 0.000 1.024 14 E CA 1.414 57.640 56.400 -0.290 0.000 0.861 14 E CB -1.299 28.230 29.700 -0.286 0.000 0.788 14 E HN 0.487 nan 8.360 nan 0.000 0.521 15 H N -1.640 117.350 119.070 -0.133 0.000 2.648 15 H HA 0.074 4.616 4.556 -0.024 0.000 0.265 15 H C 0.833 176.188 175.328 0.046 0.000 0.961 15 H CA 0.064 56.083 56.048 -0.047 0.000 1.185 15 H CB 0.075 29.840 29.762 0.006 0.000 1.449 15 H HN 0.189 nan 8.280 nan 0.000 0.523 16 W N 1.793 123.155 121.300 0.104 0.000 2.425 16 W HA -0.100 4.546 4.660 -0.023 0.000 0.277 16 W C 2.332 178.925 176.519 0.123 0.000 1.231 16 W CA 1.136 58.552 57.345 0.117 0.000 1.248 16 W CB -1.035 28.457 29.460 0.053 0.000 1.117 16 W HN 0.562 nan 8.180 nan 0.000 0.568 17 H N -0.580 118.649 119.070 0.265 0.000 2.422 17 H HA -0.075 4.466 4.556 -0.024 0.000 0.298 17 H C 1.828 177.217 175.328 0.102 0.000 1.098 17 H CA 1.936 58.080 56.048 0.160 0.000 1.315 17 H CB -0.728 29.080 29.762 0.077 0.000 1.382 17 H HN 0.009 nan 8.280 nan 0.000 0.523 18 K N 0.017 120.184 120.400 -0.388 0.000 2.097 18 K HA -0.121 4.184 4.320 -0.025 0.000 0.206 18 K C 1.206 177.713 176.600 -0.154 0.000 1.049 18 K CA 1.597 57.732 56.287 -0.253 0.000 0.933 18 K CB 0.120 32.454 32.500 -0.277 0.000 0.717 18 K HN 0.515 nan 8.250 nan 0.000 0.442 19 D N -1.009 119.282 120.400 -0.181 0.000 2.388 19 D HA 0.040 4.665 4.640 -0.025 0.000 0.208 19 D C -0.328 175.514 176.300 -0.764 0.000 1.035 19 D CA 0.565 54.285 54.000 -0.466 0.000 0.875 19 D CB 0.528 40.964 40.800 -0.607 0.000 0.984 19 D HN 0.025 nan 8.370 nan 0.000 0.508 20 F N 1.490 121.439 119.950 -0.002 0.000 2.453 20 F HA 0.269 4.780 4.527 -0.027 0.000 0.358 20 F C -1.674 174.154 175.800 0.047 0.000 1.129 20 F CA -1.981 56.014 58.000 -0.009 0.000 1.200 20 F CB 1.707 40.663 39.000 -0.073 0.000 1.431 20 F HN -0.214 nan 8.300 nan 0.000 0.503 21 P HA -0.199 nan 4.420 nan 0.000 0.221 21 P C 1.876 179.252 177.300 0.127 0.000 1.145 21 P CA 1.276 64.450 63.100 0.124 0.000 0.795 21 P CB 0.630 32.370 31.700 0.067 0.000 0.775 22 I N -0.494 120.153 120.570 0.129 0.000 2.850 22 I HA -0.175 3.980 4.170 -0.025 0.000 0.266 22 I C 1.992 178.180 176.117 0.118 0.000 1.257 22 I CA 0.578 61.941 61.300 0.105 0.000 1.465 22 I CB -0.225 37.830 38.000 0.092 0.000 1.091 22 I HN -0.122 nan 8.210 nan 0.000 0.467 23 A N 0.412 123.332 122.820 0.166 0.000 2.084 23 A HA -0.190 4.115 4.320 -0.025 0.000 0.221 23 A C 1.888 179.536 177.584 0.107 0.000 1.161 23 A CA 1.343 53.483 52.037 0.171 0.000 0.653 23 A CB -0.250 18.909 19.000 0.265 0.000 0.802 23 A HN 0.308 nan 8.150 nan 0.000 0.457 24 K N 0.033 120.480 120.400 0.078 0.000 2.397 24 K HA 0.171 4.476 4.320 -0.025 0.000 0.202 24 K C 1.034 177.651 176.600 0.028 0.000 1.022 24 K CA 0.516 56.817 56.287 0.024 0.000 1.141 24 K CB -0.092 32.401 32.500 -0.012 0.000 0.857 24 K HN 0.380 nan 8.250 nan 0.000 0.514 25 G N 1.128 109.957 108.800 0.049 0.000 2.489 25 G HA2 0.014 3.959 3.960 -0.025 0.000 0.271 25 G HA3 0.014 3.959 3.960 -0.025 0.000 0.271 25 G C 0.697 175.623 174.900 0.044 0.000 1.427 25 G CA -0.215 44.912 45.100 0.046 0.000 1.057 25 G HN -0.018 nan 8.290 nan 0.000 0.532 26 E N -0.175 120.054 120.200 0.048 0.000 2.140 26 E HA -0.023 4.312 4.350 -0.025 0.000 0.191 26 E C 1.525 178.169 176.600 0.072 0.000 0.973 26 E CA 0.598 57.029 56.400 0.051 0.000 0.829 26 E CB 0.078 29.806 29.700 0.046 0.000 0.781 26 E HN 0.614 nan 8.360 nan 0.000 0.466 27 R N 1.244 121.800 120.500 0.094 0.000 2.983 27 R HA 0.317 4.642 4.340 -0.025 0.000 0.300 27 R C -0.011 176.389 176.300 0.168 0.000 1.367 27 R CA -0.354 55.831 56.100 0.140 0.000 1.564 27 R CB 0.463 30.851 30.300 0.146 0.000 1.314 27 R HN -0.177 nan 8.270 nan 0.000 0.622 28 Q N 0.876 120.758 119.800 0.137 0.000 2.260 28 Q HA 0.387 4.712 4.340 -0.025 0.000 0.242 28 Q C -0.396 175.695 176.000 0.153 0.000 0.932 28 Q CA -0.187 55.697 55.803 0.135 0.000 0.891 28 Q CB 2.147 30.938 28.738 0.089 0.000 1.222 28 Q HN 0.347 nan 8.270 nan 0.000 0.453 29 S N 1.810 117.595 115.700 0.142 0.000 2.599 29 S HA 0.635 5.090 4.470 -0.025 0.000 0.294 29 S C -2.353 172.212 174.600 -0.058 0.000 1.094 29 S CA -1.121 57.107 58.200 0.047 0.000 0.931 29 S CB 2.051 65.293 63.200 0.070 0.000 1.093 29 S HN 0.457 nan 8.310 nan 0.000 0.488 30 P HA 0.420 nan 4.420 nan 0.000 0.277 30 P C -0.933 176.152 177.300 -0.359 0.000 1.276 30 P CA -0.331 62.385 63.100 -0.639 0.000 0.788 30 P CB 0.470 31.679 31.700 -0.818 0.000 1.114 31 V N -4.532 115.155 119.914 -0.378 0.000 3.159 31 V HA 0.529 4.634 4.120 -0.025 0.000 0.308 31 V C -0.839 175.147 176.094 -0.180 0.000 1.190 31 V CA -1.117 61.027 62.300 -0.260 0.000 1.037 31 V CB 1.464 33.047 31.823 -0.399 0.000 1.060 31 V HN 0.442 nan 8.190 nan 0.000 0.437 32 D N 1.041 121.349 120.400 -0.154 0.000 2.308 32 D HA 0.417 5.042 4.640 -0.025 0.000 0.251 32 D C -0.330 175.863 176.300 -0.178 0.000 1.127 32 D CA -0.083 53.843 54.000 -0.124 0.000 0.876 32 D CB 0.944 41.682 40.800 -0.103 0.000 1.176 32 D HN 0.649 nan 8.370 nan 0.000 0.446 33 I N 3.473 123.916 120.570 -0.211 0.000 2.291 33 I HA 0.099 4.254 4.170 -0.025 0.000 0.292 33 I C 0.079 176.015 176.117 -0.301 0.000 1.064 33 I CA -0.536 60.550 61.300 -0.356 0.000 1.269 33 I CB 0.833 38.453 38.000 -0.633 0.000 1.418 33 I HN 0.359 nan 8.210 nan 0.000 0.485 34 D N 5.354 125.629 120.400 -0.209 0.000 2.352 34 D HA 0.018 4.643 4.640 -0.025 0.000 0.245 34 D C 1.430 177.651 176.300 -0.131 0.000 1.224 34 D CA -0.176 53.753 54.000 -0.119 0.000 0.879 34 D CB 1.251 42.017 40.800 -0.057 0.000 1.057 34 D HN 0.647 nan 8.370 nan 0.000 0.491 35 T N 1.205 115.670 114.554 -0.149 0.000 2.962 35 T HA -0.162 4.173 4.350 -0.025 0.000 0.270 35 T C 1.363 175.936 174.700 -0.212 0.000 1.088 35 T CA 0.937 62.955 62.100 -0.136 0.000 1.127 35 T CB -0.220 68.582 68.868 -0.110 0.000 0.883 35 T HN 0.471 nan 8.240 nan 0.000 0.493 36 H N 0.569 119.657 119.070 0.030 0.000 2.539 36 H HA 0.244 4.785 4.556 -0.025 0.000 0.267 36 H C 1.016 176.351 175.328 0.012 0.000 0.982 36 H CA 0.891 56.953 56.048 0.023 0.000 1.146 36 H CB 0.322 30.092 29.762 0.014 0.000 1.382 36 H HN 0.469 nan 8.280 nan 0.000 0.577 37 T N -0.965 113.631 114.554 0.070 0.000 3.058 37 T HA 0.287 4.622 4.350 -0.025 0.000 0.278 37 T C 0.906 175.621 174.700 0.026 0.000 0.974 37 T CA -0.090 62.037 62.100 0.044 0.000 0.893 37 T CB 0.659 69.544 68.868 0.028 0.000 1.138 37 T HN 0.276 nan 8.240 nan 0.000 0.529 38 A N 1.931 124.764 122.820 0.022 0.000 2.440 38 A HA 0.534 4.838 4.320 -0.025 0.000 0.251 38 A C 0.190 177.808 177.584 0.057 0.000 1.089 38 A CA -0.169 51.899 52.037 0.051 0.000 0.779 38 A CB 0.292 19.362 19.000 0.115 0.000 1.022 38 A HN 0.272 nan 8.150 nan 0.000 0.492 39 K N 2.025 122.459 120.400 0.056 0.000 2.211 39 K HA 0.264 4.569 4.320 -0.025 0.000 0.275 39 K C -1.016 175.602 176.600 0.031 0.000 1.024 39 K CA -0.528 55.783 56.287 0.040 0.000 0.887 39 K CB 0.501 33.014 32.500 0.021 0.000 1.084 39 K HN 0.672 nan 8.250 nan 0.000 0.463 40 Y N 3.737 123.982 120.300 -0.091 0.000 2.650 40 Y HA 0.000 4.535 4.550 -0.025 0.000 0.331 40 Y C -0.591 175.260 175.900 -0.081 0.000 1.165 40 Y CA -0.041 57.977 58.100 -0.137 0.000 1.473 40 Y CB 0.387 38.764 38.460 -0.138 0.000 1.224 40 Y HN 0.544 nan 8.280 nan 0.000 0.533 41 D N 9.277 129.259 120.400 -0.697 0.000 2.454 41 D HA 0.283 4.907 4.640 -0.025 0.000 0.247 41 D C -2.095 173.749 176.300 -0.760 0.000 1.129 41 D CA -2.496 51.153 54.000 -0.586 0.000 0.877 41 D CB 1.568 42.225 40.800 -0.237 0.000 1.082 41 D HN 0.377 nan 8.370 nan 0.000 0.537 42 P HA -0.096 nan 4.420 nan 0.000 0.230 42 P C 0.788 177.971 177.300 -0.195 0.000 1.158 42 P CA 0.513 63.330 63.100 -0.472 0.000 0.769 42 P CB 0.190 31.740 31.700 -0.250 0.000 0.807 43 S N -1.253 114.346 115.700 -0.167 0.000 2.593 43 S HA 0.085 4.540 4.470 -0.025 0.000 0.217 43 S C 0.887 175.460 174.600 -0.046 0.000 0.966 43 S CA -0.313 57.840 58.200 -0.078 0.000 0.914 43 S CB -0.984 62.179 63.200 -0.061 0.000 0.776 43 S HN 0.061 nan 8.310 nan 0.000 0.523 44 L N 2.503 123.692 121.223 -0.057 0.000 2.361 44 L HA 0.282 4.607 4.340 -0.025 0.000 0.278 44 L C 0.376 177.280 176.870 0.055 0.000 1.113 44 L CA -0.371 54.481 54.840 0.022 0.000 0.849 44 L CB 0.564 42.640 42.059 0.028 0.000 1.155 44 L HN 0.103 nan 8.230 nan 0.000 0.452 45 K N 5.096 125.539 120.400 0.072 0.000 2.319 45 K HA 0.182 4.487 4.320 -0.025 0.000 0.265 45 K C -2.108 174.565 176.600 0.122 0.000 1.000 45 K CA -1.271 55.056 56.287 0.066 0.000 0.943 45 K CB 0.157 32.676 32.500 0.031 0.000 0.950 45 K HN 0.347 nan 8.250 nan 0.000 0.485 46 P HA -0.015 nan 4.420 nan 0.000 0.269 46 P C -0.464 176.870 177.300 0.057 0.000 1.215 46 P CA 0.039 63.208 63.100 0.115 0.000 0.780 46 P CB 0.515 32.246 31.700 0.052 0.000 0.898 47 L N 1.276 122.522 121.223 0.038 0.000 2.461 47 L HA 0.151 4.476 4.340 -0.025 0.000 0.272 47 L C 1.126 177.922 176.870 -0.123 0.000 1.197 47 L CA 0.369 55.130 54.840 -0.131 0.000 0.836 47 L CB 0.400 42.330 42.059 -0.216 0.000 1.105 47 L HN 0.438 nan 8.230 nan 0.000 0.477 48 S N 2.552 118.154 115.700 -0.163 0.000 2.669 48 S HA 0.462 4.917 4.470 -0.025 0.000 0.315 48 S C -0.758 173.708 174.600 -0.224 0.000 1.106 48 S CA -0.639 57.468 58.200 -0.154 0.000 1.107 48 S CB 0.972 64.104 63.200 -0.112 0.000 0.990 48 S HN 0.274 nan 8.310 nan 0.000 0.471 49 V N 5.450 125.196 119.914 -0.280 0.000 2.311 49 V HA 0.405 4.510 4.120 -0.025 0.000 0.275 49 V C -0.181 175.677 176.094 -0.392 0.000 1.022 49 V CA -0.520 61.495 62.300 -0.475 0.000 0.830 49 V CB 1.202 32.674 31.823 -0.584 0.000 1.012 49 V HN 0.906 nan 8.190 nan 0.000 0.452 50 S N 5.560 121.102 115.700 -0.264 0.000 2.512 50 S HA 0.431 4.886 4.470 -0.025 0.000 0.291 50 S C -0.160 174.479 174.600 0.065 0.000 1.151 50 S CA -0.432 57.711 58.200 -0.096 0.000 1.120 50 S CB 0.138 63.314 63.200 -0.039 0.000 1.029 50 S HN 0.635 nan 8.310 nan 0.000 0.485 51 Y N 1.817 122.109 120.300 -0.014 0.000 2.584 51 Y HA 0.119 4.655 4.550 -0.022 0.000 0.254 51 Y C 1.763 177.670 175.900 0.012 0.000 1.177 51 Y CA -1.456 56.643 58.100 -0.003 0.000 1.216 51 Y CB -0.227 38.229 38.460 -0.006 0.000 1.172 51 Y HN 0.599 nan 8.280 nan 0.000 0.529 52 D N -0.543 119.939 120.400 0.137 0.000 2.264 52 D HA -0.180 4.445 4.640 -0.025 0.000 0.208 52 D C 1.112 177.457 176.300 0.076 0.000 0.966 52 D CA 0.949 54.999 54.000 0.083 0.000 0.864 52 D CB 0.157 40.984 40.800 0.045 0.000 0.933 52 D HN 0.206 nan 8.370 nan 0.000 0.499 53 Q N 0.224 120.076 119.800 0.087 0.000 2.280 53 Q HA 0.380 4.705 4.340 -0.025 0.000 0.201 53 Q C 0.007 176.066 176.000 0.098 0.000 0.890 53 Q CA -0.138 55.711 55.803 0.075 0.000 0.947 53 Q CB 0.478 29.254 28.738 0.063 0.000 1.081 53 Q HN 0.384 nan 8.270 nan 0.000 0.502 54 A N 0.171 123.068 122.820 0.127 0.000 2.540 54 A HA 0.248 4.552 4.320 -0.025 0.000 0.239 54 A C -0.090 177.618 177.584 0.208 0.000 1.061 54 A CA 0.413 52.563 52.037 0.187 0.000 0.758 54 A CB 0.243 19.365 19.000 0.203 0.000 0.991 54 A HN 0.167 nan 8.150 nan 0.000 0.502 55 T N 2.655 117.361 114.554 0.253 0.000 2.912 55 T HA 0.435 4.770 4.350 -0.025 0.000 0.326 55 T C 0.238 174.947 174.700 0.015 0.000 1.080 55 T CA -0.048 62.125 62.100 0.122 0.000 1.000 55 T CB 0.398 69.318 68.868 0.087 0.000 1.008 55 T HN 0.923 nan 8.240 nan 0.000 0.473 56 S N 3.283 118.869 115.700 -0.190 0.000 2.584 56 S HA 0.534 4.989 4.470 -0.025 0.000 0.273 56 S C 0.807 175.244 174.600 -0.271 0.000 1.311 56 S CA -0.801 57.049 58.200 -0.582 0.000 1.034 56 S CB 0.921 63.791 63.200 -0.550 0.000 0.939 56 S HN 0.581 nan 8.310 nan 0.000 0.513 57 L N 0.619 121.694 121.223 -0.246 0.000 2.663 57 L HA 0.461 4.786 4.340 -0.025 0.000 0.218 57 L C 1.224 178.064 176.870 -0.050 0.000 1.043 57 L CA 0.011 54.787 54.840 -0.107 0.000 0.876 57 L CB 0.130 42.144 42.059 -0.074 0.000 1.263 57 L HN 0.552 nan 8.230 nan 0.000 0.486 58 R N -0.064 120.400 120.500 -0.060 0.000 2.739 58 R HA 0.594 4.919 4.340 -0.025 0.000 0.271 58 R C -1.703 174.548 176.300 -0.082 0.000 1.010 58 R CA -0.606 55.474 56.100 -0.033 0.000 0.897 58 R CB 3.450 33.714 30.300 -0.060 0.000 1.236 58 R HN -0.068 nan 8.270 nan 0.000 0.466 59 I N 2.136 122.621 120.570 -0.142 0.000 2.689 59 I HA 0.546 4.701 4.170 -0.025 0.000 0.299 59 I C -1.727 174.286 176.117 -0.172 0.000 1.059 59 I CA -1.037 60.101 61.300 -0.269 0.000 1.055 59 I CB 2.060 39.687 38.000 -0.622 0.000 1.243 59 I HN 0.539 nan 8.210 nan 0.000 0.425 60 L N 7.186 128.337 121.223 -0.120 0.000 2.472 60 L HA 0.540 4.865 4.340 -0.025 0.000 0.260 60 L C -1.767 175.076 176.870 -0.045 0.000 0.963 60 L CA -0.348 54.441 54.840 -0.086 0.000 0.829 60 L CB 1.931 43.942 42.059 -0.081 0.000 1.348 60 L HN 0.639 nan 8.230 nan 0.000 0.408 61 N N 2.439 121.109 118.700 -0.049 0.000 2.419 61 N HA 0.280 5.005 4.740 -0.025 0.000 0.277 61 N C -0.532 174.937 175.510 -0.070 0.000 1.006 61 N CA -0.243 52.793 53.050 -0.023 0.000 0.923 61 N CB 1.167 39.640 38.487 -0.023 0.000 1.140 61 N HN 0.818 nan 8.380 nan 0.000 0.488 62 N N 2.865 121.483 118.700 -0.136 0.000 2.204 62 N HA 0.195 4.920 4.740 -0.025 0.000 0.219 62 N C 0.983 176.369 175.510 -0.208 0.000 1.151 62 N CA 0.269 53.198 53.050 -0.202 0.000 0.867 62 N CB 0.241 38.539 38.487 -0.316 0.000 1.043 62 N HN 0.721 nan 8.380 nan 0.000 0.516 63 G N 0.837 109.577 108.800 -0.100 0.000 2.258 63 G HA2 -0.330 3.615 3.960 -0.025 0.000 0.233 63 G HA3 -0.330 3.615 3.960 -0.025 0.000 0.233 63 G C 0.710 175.720 174.900 0.184 0.000 1.006 63 G CA 0.480 45.591 45.100 0.019 0.000 0.620 63 G HN 0.706 nan 8.290 nan 0.000 0.511 64 H N -0.807 118.345 119.070 0.137 0.000 3.440 64 H HA 0.725 5.282 4.556 0.002 0.000 0.259 64 H C 0.756 176.195 175.328 0.186 0.000 1.120 64 H CA 0.989 57.204 56.048 0.279 0.000 1.191 64 H CB 0.535 30.419 29.762 0.203 0.000 1.537 64 H HN 1.501 nan 8.280 nan 0.000 0.547 65 A N 1.119 123.932 122.820 -0.011 0.000 2.438 65 A HA 0.461 4.766 4.320 -0.025 0.000 0.301 65 A C -1.992 175.617 177.584 0.042 0.000 1.101 65 A CA -0.705 51.357 52.037 0.043 0.000 0.621 65 A CB 0.333 19.341 19.000 0.015 0.000 1.350 65 A HN 0.236 nan 8.150 nan 0.000 0.496 66 F N 0.069 120.061 119.950 0.070 0.000 2.495 66 F HA 0.777 5.276 4.527 -0.047 0.000 0.327 66 F C -0.379 175.402 175.800 -0.032 0.000 1.103 66 F CA -0.896 57.068 58.000 -0.060 0.000 0.949 66 F CB 1.176 40.087 39.000 -0.149 0.000 1.142 66 F HN 0.520 nan 8.300 nan 0.000 0.457 67 N N 1.407 120.099 118.700 -0.012 0.000 2.361 67 N HA 0.629 5.354 4.740 -0.025 0.000 0.302 67 N C -1.655 173.762 175.510 -0.155 0.000 1.074 67 N CA -1.088 51.916 53.050 -0.077 0.000 0.850 67 N CB 2.635 41.081 38.487 -0.068 0.000 1.228 67 N HN 0.432 nan 8.380 nan 0.000 0.491 68 V N 1.858 121.559 119.914 -0.355 0.000 2.370 68 V HA 0.227 4.332 4.120 -0.025 0.000 0.283 68 V C -0.196 175.728 176.094 -0.283 0.000 1.023 68 V CA -0.479 61.532 62.300 -0.482 0.000 0.857 68 V CB 1.019 32.227 31.823 -1.026 0.000 0.985 68 V HN 0.669 nan 8.190 nan 0.000 0.443 69 E N 3.946 124.015 120.200 -0.219 0.000 2.214 69 E HA 0.646 4.981 4.350 -0.025 0.000 0.274 69 E C -1.434 175.052 176.600 -0.190 0.000 0.977 69 E CA -0.419 55.938 56.400 -0.071 0.000 0.827 69 E CB 1.976 31.636 29.700 -0.067 0.000 1.130 69 E HN 0.485 nan 8.360 nan 0.000 0.394 70 F N 0.549 120.484 119.950 -0.025 0.000 2.561 70 F HA 0.185 4.696 4.527 -0.026 0.000 0.321 70 F C 0.197 176.011 175.800 0.024 0.000 1.065 70 F CA -1.080 56.924 58.000 0.006 0.000 0.934 70 F CB 1.382 40.380 39.000 -0.003 0.000 1.215 70 F HN 0.295 nan 8.300 nan 0.000 0.471 71 D N 1.779 122.295 120.400 0.193 0.000 2.358 71 D HA 0.075 4.700 4.640 -0.025 0.000 0.258 71 D C -0.190 176.214 176.300 0.174 0.000 1.223 71 D CA 0.060 54.145 54.000 0.143 0.000 0.886 71 D CB 0.475 41.334 40.800 0.099 0.000 1.120 71 D HN 0.550 nan 8.370 nan 0.000 0.482 72 D N 1.179 121.693 120.400 0.190 0.000 2.772 72 D HA -0.025 4.600 4.640 -0.025 0.000 0.272 72 D C 0.499 176.945 176.300 0.242 0.000 1.314 72 D CA -0.289 53.844 54.000 0.222 0.000 0.835 72 D CB -0.332 40.687 40.800 0.366 0.000 1.080 72 D HN 0.182 nan 8.370 nan 0.000 0.482 73 S N -1.107 114.693 115.700 0.167 0.000 2.558 73 S HA 0.104 4.558 4.470 -0.025 0.000 0.217 73 S C 0.700 175.370 174.600 0.115 0.000 0.975 73 S CA -0.040 58.251 58.200 0.151 0.000 0.912 73 S CB 0.159 63.422 63.200 0.106 0.000 0.776 73 S HN 0.291 nan 8.310 nan 0.000 0.526 74 Q N 0.103 119.955 119.800 0.086 0.000 2.482 74 Q HA 0.303 4.628 4.340 -0.025 0.000 0.286 74 Q C -1.999 174.015 176.000 0.022 0.000 1.007 74 Q CA -0.897 54.936 55.803 0.049 0.000 0.801 74 Q CB 1.209 29.974 28.738 0.044 0.000 1.455 74 Q HN 0.021 nan 8.270 nan 0.000 0.398 75 D N 1.866 122.264 120.400 -0.003 0.000 2.540 75 D HA 0.037 4.662 4.640 -0.025 0.000 0.237 75 D C 0.188 176.494 176.300 0.010 0.000 1.181 75 D CA 0.640 54.626 54.000 -0.023 0.000 1.119 75 D CB 0.394 41.174 40.800 -0.033 0.000 1.119 75 D HN 0.299 nan 8.370 nan 0.000 0.498 76 K N 0.413 120.830 120.400 0.029 0.000 2.172 76 K HA 0.232 4.537 4.320 -0.025 0.000 0.203 76 K C 0.622 177.268 176.600 0.077 0.000 1.040 76 K CA 0.333 56.654 56.287 0.056 0.000 0.974 76 K CB 0.596 33.142 32.500 0.076 0.000 0.857 76 K HN 0.181 nan 8.250 nan 0.000 0.464 77 A N 1.761 124.626 122.820 0.076 0.000 2.310 77 A HA 0.514 4.819 4.320 -0.025 0.000 0.304 77 A C -0.544 177.153 177.584 0.190 0.000 1.231 77 A CA -0.668 51.467 52.037 0.163 0.000 0.799 77 A CB 0.625 19.602 19.000 -0.039 0.000 1.162 77 A HN 0.046 nan 8.150 nan 0.000 0.486 78 V N 0.485 120.518 119.914 0.199 0.000 3.126 78 V HA 0.929 5.034 4.120 -0.025 0.000 0.314 78 V C -0.970 175.162 176.094 0.064 0.000 1.138 78 V CA -1.046 61.330 62.300 0.127 0.000 1.034 78 V CB 1.750 33.582 31.823 0.015 0.000 1.075 78 V HN 1.056 nan 8.190 nan 0.000 0.442 79 L N 2.432 123.652 121.223 -0.005 0.000 2.410 79 L HA 0.885 5.210 4.340 -0.025 0.000 0.270 79 L C -0.479 176.304 176.870 -0.144 0.000 0.983 79 L CA -0.068 54.656 54.840 -0.193 0.000 0.822 79 L CB 1.592 43.362 42.059 -0.481 0.000 1.285 79 L HN 1.105 nan 8.230 nan 0.000 0.409 80 K N 3.071 123.373 120.400 -0.164 0.000 2.507 80 K HA 0.937 5.242 4.320 -0.025 0.000 0.284 80 K C -0.150 176.363 176.600 -0.145 0.000 1.038 80 K CA -0.622 55.596 56.287 -0.114 0.000 0.903 80 K CB 1.081 33.548 32.500 -0.055 0.000 1.531 80 K HN 1.059 nan 8.250 nan 0.000 0.430 81 G N -0.525 108.213 108.800 -0.104 0.000 2.584 81 G HA2 0.171 4.116 3.960 -0.025 0.000 0.229 81 G HA3 0.171 4.116 3.960 -0.025 0.000 0.229 81 G C 0.566 175.389 174.900 -0.129 0.000 1.320 81 G CA 0.386 45.431 45.100 -0.092 0.000 0.891 81 G HN 1.732 nan 8.290 nan 0.000 0.573 82 G N -0.404 108.340 108.800 -0.093 0.000 2.614 82 G HA2 -0.057 3.888 3.960 -0.025 0.000 0.303 82 G HA3 -0.057 3.888 3.960 -0.025 0.000 0.303 82 G C -0.305 174.581 174.900 -0.023 0.000 1.270 82 G CA 1.703 46.749 45.100 -0.090 0.000 0.988 82 G HN 1.613 nan 8.290 nan 0.000 0.551 83 P HA 0.225 nan 4.420 nan 0.000 0.255 83 P C 0.437 177.697 177.300 -0.068 0.000 1.301 83 P CA 0.361 63.449 63.100 -0.020 0.000 0.817 83 P CB -0.123 31.585 31.700 0.013 0.000 1.259 84 L N 0.423 121.576 121.223 -0.116 0.000 2.325 84 L HA 0.400 4.725 4.340 -0.025 0.000 0.279 84 L C 0.293 177.174 176.870 0.018 0.000 1.054 84 L CA -0.648 54.133 54.840 -0.099 0.000 0.804 84 L CB 0.915 42.816 42.059 -0.264 0.000 1.200 84 L HN -0.240 nan 8.230 nan 0.000 0.436 85 D N 2.625 123.087 120.400 0.104 0.000 2.303 85 D HA 0.517 5.142 4.640 -0.025 0.000 0.236 85 D C 0.432 176.795 176.300 0.104 0.000 1.068 85 D CA 0.318 54.362 54.000 0.073 0.000 0.830 85 D CB 1.898 42.730 40.800 0.053 0.000 1.109 85 D HN 0.768 nan 8.370 nan 0.000 0.496 86 G N 2.126 110.956 108.800 0.050 0.000 2.757 86 G HA2 -0.182 3.763 3.960 -0.025 0.000 0.638 86 G HA3 -0.182 3.763 3.960 -0.025 0.000 0.638 86 G C -0.376 174.568 174.900 0.072 0.000 1.344 86 G CA -0.910 44.197 45.100 0.011 0.000 0.855 86 G HN 0.415 nan 8.290 nan 0.000 0.537 87 T N 1.195 115.732 114.554 -0.029 0.000 2.771 87 T HA 0.552 4.887 4.350 -0.025 0.000 0.291 87 T C -0.697 173.952 174.700 -0.084 0.000 0.954 87 T CA 0.277 62.364 62.100 -0.021 0.000 1.045 87 T CB 0.761 69.578 68.868 -0.084 0.000 0.917 87 T HN 0.460 nan 8.240 nan 0.000 0.484 88 Y N 2.005 122.213 120.300 -0.153 0.000 2.331 88 Y HA 0.456 4.990 4.550 -0.026 0.000 0.338 88 Y C 0.716 176.520 175.900 -0.160 0.000 0.992 88 Y CA -1.090 56.916 58.100 -0.157 0.000 1.121 88 Y CB 1.140 39.535 38.460 -0.108 0.000 1.184 88 Y HN 0.435 nan 8.280 nan 0.000 0.469 89 R N 3.020 123.347 120.500 -0.289 0.000 2.297 89 R HA 0.411 4.736 4.340 -0.025 0.000 0.308 89 R C -1.026 175.173 176.300 -0.168 0.000 1.029 89 R CA -0.982 54.924 56.100 -0.324 0.000 0.929 89 R CB 0.652 30.490 30.300 -0.770 0.000 1.046 89 R HN 0.681 nan 8.270 nan 0.000 0.461 90 L N 5.638 126.799 121.223 -0.104 0.000 2.410 90 L HA 0.137 4.462 4.340 -0.025 0.000 0.273 90 L C 0.419 177.186 176.870 -0.171 0.000 1.144 90 L CA 0.784 55.398 54.840 -0.377 0.000 0.863 90 L CB 0.787 42.479 42.059 -0.613 0.000 1.140 90 L HN 0.852 nan 8.230 nan 0.000 0.463 91 I N 2.611 123.151 120.570 -0.050 0.000 3.445 91 I HA 0.172 4.327 4.170 -0.025 0.000 0.288 91 I C -0.217 175.988 176.117 0.147 0.000 1.198 91 I CA 0.071 61.451 61.300 0.133 0.000 1.417 91 I CB 0.264 38.398 38.000 0.223 0.000 1.205 91 I HN 0.904 nan 8.210 nan 0.000 0.448 92 Q N 0.356 120.205 119.800 0.082 0.000 2.702 92 Q HA 0.397 4.722 4.340 -0.025 0.000 0.289 92 Q C -1.306 174.805 176.000 0.186 0.000 0.923 92 Q CA -0.830 55.082 55.803 0.181 0.000 0.787 92 Q CB 1.430 30.222 28.738 0.090 0.000 1.476 92 Q HN 0.137 nan 8.270 nan 0.000 0.402 93 F N -1.274 118.776 119.950 0.166 0.000 2.599 93 F HA 0.909 5.425 4.527 -0.019 0.000 0.311 93 F C -1.094 174.724 175.800 0.029 0.000 1.076 93 F CA -0.644 57.374 58.000 0.031 0.000 0.937 93 F CB 1.904 40.865 39.000 -0.063 0.000 1.282 93 F HN 0.868 nan 8.300 nan 0.000 0.460 94 H N -0.406 118.743 119.070 0.132 0.000 2.960 94 H HA 0.653 5.197 4.556 -0.021 0.000 0.323 94 H C -2.254 172.950 175.328 -0.206 0.000 1.326 94 H CA -1.257 54.740 56.048 -0.085 0.000 1.124 94 H CB 1.764 31.487 29.762 -0.065 0.000 1.853 94 H HN 0.655 nan 8.280 nan 0.000 0.536 95 F N -0.284 119.572 119.950 -0.156 0.000 2.631 95 F HA 0.498 5.006 4.527 -0.032 0.000 0.328 95 F C 0.247 176.051 175.800 0.007 0.000 1.067 95 F CA -0.630 57.378 58.000 0.012 0.000 0.969 95 F CB 1.798 40.915 39.000 0.195 0.000 1.332 95 F HN 0.420 nan 8.300 nan 0.000 0.490 96 H N -0.088 119.276 119.070 0.489 0.000 2.679 96 H HA 0.373 4.918 4.556 -0.019 0.000 0.360 96 H C -1.527 174.098 175.328 0.495 0.000 1.105 96 H CA -0.867 55.358 56.048 0.295 0.000 1.196 96 H CB 2.200 32.107 29.762 0.243 0.000 1.636 96 H HN 0.799 nan 8.280 nan 0.000 0.531 97 W N 1.404 122.953 121.300 0.415 0.000 3.042 97 W HA 0.677 5.311 4.660 -0.045 0.000 0.342 97 W C -0.935 175.805 176.519 0.369 0.000 1.240 97 W CA -1.313 56.248 57.345 0.359 0.000 1.166 97 W CB 0.558 30.255 29.460 0.395 0.000 1.469 97 W HN 0.708 nan 8.180 nan 0.000 0.579 98 G N -0.284 108.812 108.800 0.493 0.000 2.735 98 G HA2 0.443 4.387 3.960 -0.025 0.000 0.301 98 G HA3 0.443 4.387 3.960 -0.025 0.000 0.301 98 G C 0.132 175.258 174.900 0.377 0.000 1.279 98 G CA -0.488 44.857 45.100 0.409 0.000 1.019 98 G HN 0.911 nan 8.290 nan 0.000 0.497 99 S N -1.325 114.552 115.700 0.294 0.000 2.562 99 S HA 0.277 4.732 4.470 -0.025 0.000 0.221 99 S C 0.591 175.296 174.600 0.175 0.000 0.975 99 S CA 0.141 58.477 58.200 0.227 0.000 0.918 99 S CB -0.351 62.960 63.200 0.186 0.000 0.772 99 S HN 0.325 nan 8.310 nan 0.000 0.531 100 L N 0.590 121.914 121.223 0.167 0.000 2.465 100 L HA 0.436 4.761 4.340 -0.025 0.000 0.257 100 L C -0.424 176.506 176.870 0.100 0.000 0.988 100 L CA -0.871 54.037 54.840 0.113 0.000 0.827 100 L CB 1.785 43.902 42.059 0.097 0.000 1.397 100 L HN -0.187 nan 8.230 nan 0.000 0.410 101 D N 1.332 121.772 120.400 0.065 0.000 2.384 101 D HA -0.053 4.572 4.640 -0.025 0.000 0.222 101 D C 1.436 177.752 176.300 0.026 0.000 0.976 101 D CA 0.997 55.027 54.000 0.050 0.000 0.915 101 D CB 0.168 40.985 40.800 0.027 0.000 0.896 101 D HN 0.771 nan 8.370 nan 0.000 0.523 102 G N 0.057 108.863 108.800 0.011 0.000 3.605 102 G HA2 0.188 4.133 3.960 -0.025 0.000 0.277 102 G HA3 0.188 4.133 3.960 -0.025 0.000 0.277 102 G C 0.112 174.975 174.900 -0.063 0.000 1.093 102 G CA -0.357 44.720 45.100 -0.038 0.000 0.821 102 G HN 0.279 nan 8.290 nan 0.000 0.532 103 Q N -2.759 117.015 119.800 -0.045 0.000 2.522 103 Q HA 0.645 4.970 4.340 -0.025 0.000 0.285 103 Q C 0.122 176.036 176.000 -0.143 0.000 0.982 103 Q CA -0.572 55.133 55.803 -0.163 0.000 0.805 103 Q CB 1.609 30.325 28.738 -0.037 0.000 1.457 103 Q HN 0.438 nan 8.270 nan 0.000 0.394 104 G N 0.751 109.254 108.800 -0.495 0.000 3.514 104 G HA2 -0.177 3.768 3.960 -0.025 0.000 0.197 104 G HA3 -0.177 3.768 3.960 -0.025 0.000 0.197 104 G C 0.079 174.867 174.900 -0.187 0.000 1.098 104 G CA 0.012 44.977 45.100 -0.224 0.000 0.884 104 G HN 1.202 nan 8.290 nan 0.000 0.433 105 S N 0.775 116.423 115.700 -0.086 0.000 2.584 105 S HA 0.528 4.983 4.470 -0.025 0.000 0.270 105 S C 0.859 175.436 174.600 -0.039 0.000 1.346 105 S CA 0.810 59.081 58.200 0.117 0.000 1.018 105 S CB 1.908 65.324 63.200 0.360 0.000 0.899 105 S HN 0.453 nan 8.310 nan 0.000 0.542 106 E N 0.848 121.117 120.200 0.115 0.000 2.065 106 E HA 0.028 4.363 4.350 -0.025 0.000 0.191 106 E C -0.111 176.458 176.600 -0.051 0.000 0.960 106 E CA 0.409 56.833 56.400 0.039 0.000 0.824 106 E CB -0.229 29.462 29.700 -0.015 0.000 0.793 106 E HN 0.788 nan 8.360 nan 0.000 0.459 107 H N 0.971 120.109 119.070 0.114 0.000 2.790 107 H HA 0.084 4.625 4.556 -0.026 0.000 0.358 107 H C 0.080 175.550 175.328 0.237 0.000 1.103 107 H CA 0.535 56.662 56.048 0.131 0.000 1.426 107 H CB 0.749 30.606 29.762 0.158 0.000 1.424 107 H HN 0.052 nan 8.280 nan 0.000 0.599 108 T N -0.689 113.966 114.554 0.168 0.000 2.924 108 T HA 0.622 4.957 4.350 -0.025 0.000 0.291 108 T C -0.663 174.024 174.700 -0.022 0.000 1.045 108 T CA -1.031 61.091 62.100 0.037 0.000 1.015 108 T CB 1.392 70.227 68.868 -0.055 0.000 1.103 108 T HN 0.273 nan 8.240 nan 0.000 0.496 109 V N 2.263 122.114 119.914 -0.105 0.000 2.376 109 V HA 0.348 4.453 4.120 -0.025 0.000 0.287 109 V C -0.649 175.378 176.094 -0.111 0.000 1.015 109 V CA -0.589 61.627 62.300 -0.139 0.000 0.834 109 V CB 0.827 32.604 31.823 -0.076 0.000 1.001 109 V HN 1.109 nan 8.190 nan 0.000 0.428 110 D N 4.161 124.497 120.400 -0.107 0.000 2.689 110 D HA -0.203 4.421 4.640 -0.025 0.000 0.237 110 D C 1.004 177.264 176.300 -0.067 0.000 1.148 110 D CA 1.163 55.127 54.000 -0.061 0.000 0.656 110 D CB -0.679 40.110 40.800 -0.018 0.000 1.050 110 D HN 0.916 nan 8.370 nan 0.000 0.426 111 K N -2.268 118.083 120.400 -0.081 0.000 3.363 111 K HA -0.306 3.999 4.320 -0.025 0.000 0.313 111 K C 0.585 177.116 176.600 -0.115 0.000 1.259 111 K CA 1.646 57.882 56.287 -0.084 0.000 0.942 111 K CB -0.519 31.944 32.500 -0.062 0.000 1.229 111 K HN 0.455 nan 8.250 nan 0.000 0.440 112 K N 2.221 122.529 120.400 -0.152 0.000 2.276 112 K HA 0.135 4.440 4.320 -0.025 0.000 0.283 112 K C -0.619 175.806 176.600 -0.292 0.000 1.044 112 K CA -0.134 56.010 56.287 -0.239 0.000 0.944 112 K CB 0.644 32.963 32.500 -0.301 0.000 1.012 112 K HN -0.027 nan 8.250 nan 0.000 0.472 113 K N 3.192 123.415 120.400 -0.295 0.000 2.138 113 K HA 0.229 4.534 4.320 -0.025 0.000 0.263 113 K C -0.905 175.500 176.600 -0.325 0.000 0.965 113 K CA -0.642 55.493 56.287 -0.253 0.000 0.868 113 K CB 0.983 33.333 32.500 -0.250 0.000 1.083 113 K HN 0.406 nan 8.250 nan 0.000 0.443 114 Y N -0.493 119.712 120.300 -0.159 0.000 2.596 114 Y HA 0.257 4.792 4.550 -0.026 0.000 0.326 114 Y C 1.232 177.125 175.900 -0.012 0.000 1.167 114 Y CA -0.376 57.679 58.100 -0.075 0.000 1.246 114 Y CB 1.316 39.758 38.460 -0.030 0.000 1.347 114 Y HN 0.727 nan 8.280 nan 0.000 0.515 115 A N 0.634 123.588 122.820 0.224 0.000 2.014 115 A HA 0.414 4.719 4.320 -0.025 0.000 0.218 115 A C 0.704 178.438 177.584 0.250 0.000 1.163 115 A CA 1.557 53.698 52.037 0.173 0.000 0.652 115 A CB -0.491 18.590 19.000 0.134 0.000 0.808 115 A HN 0.738 nan 8.150 nan 0.000 0.449 116 A N -1.669 121.342 122.820 0.320 0.000 2.564 116 A HA 0.665 4.970 4.320 -0.025 0.000 0.291 116 A C -1.071 176.764 177.584 0.418 0.000 1.102 116 A CA -0.300 51.988 52.037 0.419 0.000 0.660 116 A CB 0.743 20.041 19.000 0.497 0.000 1.283 116 A HN 0.198 nan 8.150 nan 0.000 0.430 117 E N -0.015 120.440 120.200 0.425 0.000 2.290 117 E HA 0.508 4.843 4.350 -0.025 0.000 0.274 117 E C -2.033 174.642 176.600 0.125 0.000 0.889 117 E CA -0.656 55.902 56.400 0.262 0.000 0.760 117 E CB 1.818 31.646 29.700 0.214 0.000 1.206 117 E HN 0.713 nan 8.360 nan 0.000 0.419 118 L N 4.619 125.838 121.223 -0.007 0.000 2.289 118 L HA 0.412 4.737 4.340 -0.025 0.000 0.285 118 L C -1.442 175.331 176.870 -0.160 0.000 1.049 118 L CA -0.077 54.560 54.840 -0.337 0.000 0.804 118 L CB 0.906 42.720 42.059 -0.408 0.000 1.195 118 L HN 0.618 nan 8.230 nan 0.000 0.428 119 H N 5.557 124.454 119.070 -0.287 0.000 2.587 119 H HA 0.472 5.012 4.556 -0.026 0.000 0.325 119 H C -1.033 174.195 175.328 -0.167 0.000 1.012 119 H CA -0.856 55.091 56.048 -0.167 0.000 1.213 119 H CB 1.424 31.077 29.762 -0.180 0.000 1.431 119 H HN 0.493 nan 8.280 nan 0.000 0.492 120 L N 4.630 125.897 121.223 0.074 0.000 2.262 120 L HA 0.259 4.584 4.340 -0.025 0.000 0.288 120 L C -0.450 176.450 176.870 0.049 0.000 1.035 120 L CA -0.695 54.179 54.840 0.057 0.000 0.820 120 L CB 1.158 43.285 42.059 0.114 0.000 1.204 120 L HN 0.372 nan 8.230 nan 0.000 0.424 121 V N 2.940 122.844 119.914 -0.017 0.000 2.432 121 V HA 0.323 4.427 4.120 -0.025 0.000 0.275 121 V C -0.413 175.641 176.094 -0.068 0.000 1.043 121 V CA -0.568 61.775 62.300 0.071 0.000 0.925 121 V CB 0.678 32.619 31.823 0.196 0.000 0.985 121 V HN 0.615 nan 8.190 nan 0.000 0.466 122 H N 3.554 122.717 119.070 0.154 0.000 2.690 122 H HA 0.662 5.204 4.556 -0.023 0.000 0.368 122 H C -0.650 174.904 175.328 0.376 0.000 1.150 122 H CA -0.757 55.406 56.048 0.192 0.000 1.174 122 H CB 1.538 31.370 29.762 0.118 0.000 1.684 122 H HN 0.773 nan 8.280 nan 0.000 0.538 123 W N 0.852 122.367 121.300 0.357 0.000 2.781 123 W HA 0.433 5.077 4.660 -0.026 0.000 0.345 123 W C -0.681 175.824 176.519 -0.023 0.000 1.085 123 W CA -0.914 56.569 57.345 0.230 0.000 1.198 123 W CB 1.009 30.614 29.460 0.243 0.000 1.423 123 W HN 0.444 nan 8.180 nan 0.000 0.532 124 N N 2.948 121.615 118.700 -0.056 0.000 2.416 124 N HA 0.015 4.740 4.740 -0.025 0.000 0.265 124 N C 0.559 175.998 175.510 -0.117 0.000 1.195 124 N CA 0.504 53.204 53.050 -0.583 0.000 0.943 124 N CB 0.828 39.006 38.487 -0.515 0.000 1.115 124 N HN 0.519 nan 8.380 nan 0.000 0.481 128 Y N 1.811 122.153 120.300 0.070 0.000 2.466 128 Y HA 0.336 4.871 4.550 -0.025 0.000 0.272 128 Y C 1.855 177.793 175.900 0.065 0.000 1.169 128 Y CA 0.728 58.855 58.100 0.046 0.000 1.285 128 Y CB 0.850 39.316 38.460 0.009 0.000 1.078 128 Y HN 0.487 nan 8.280 nan 0.000 0.523 129 G N 0.600 109.560 108.800 0.267 0.000 2.708 129 G HA2 -0.355 3.590 3.960 -0.025 0.000 0.229 129 G HA3 -0.355 3.590 3.960 -0.025 0.000 0.229 129 G C -0.058 174.902 174.900 0.099 0.000 1.236 129 G CA 0.687 45.913 45.100 0.211 0.000 0.749 129 G HN 0.508 nan 8.290 nan 0.000 0.515 130 D N -1.721 118.556 120.400 -0.205 0.000 2.570 130 D HA 0.591 5.216 4.640 -0.025 0.000 0.244 130 D C 0.577 176.367 176.300 -0.850 0.000 1.178 130 D CA -0.447 53.181 54.000 -0.619 0.000 0.881 130 D CB 0.142 40.791 40.800 -0.252 0.000 1.453 130 D HN 0.226 nan 8.370 nan 0.000 0.447 131 F N 0.971 120.209 119.950 -1.188 0.000 2.161 131 F HA 0.058 4.572 4.527 -0.021 0.000 0.300 131 F C 2.149 177.721 175.800 -0.381 0.000 1.089 131 F CA 2.367 59.852 58.000 -0.858 0.000 1.282 131 F CB -0.373 38.228 39.000 -0.666 0.000 1.010 131 F HN 0.526 nan 8.300 nan 0.000 0.485 132 G N 0.407 109.081 108.800 -0.210 0.000 2.442 132 G HA2 -0.247 3.697 3.960 -0.025 0.000 0.219 132 G HA3 -0.247 3.697 3.960 -0.025 0.000 0.219 132 G C 1.738 176.495 174.900 -0.239 0.000 1.141 132 G CA 0.811 45.808 45.100 -0.173 0.000 0.763 132 G HN 0.207 nan 8.290 nan 0.000 0.554 133 K N 0.850 121.116 120.400 -0.222 0.000 2.116 133 K HA 0.208 4.513 4.320 -0.025 0.000 0.203 133 K C 2.844 179.263 176.600 -0.301 0.000 1.052 133 K CA 0.975 57.148 56.287 -0.191 0.000 0.952 133 K CB -0.814 31.640 32.500 -0.076 0.000 0.729 133 K HN 0.244 nan 8.250 nan 0.000 0.446 134 A N 1.707 124.348 122.820 -0.298 0.000 1.940 134 A HA -0.131 4.174 4.320 -0.025 0.000 0.219 134 A C 2.164 179.507 177.584 -0.402 0.000 1.176 134 A CA 1.918 53.774 52.037 -0.302 0.000 0.631 134 A CB -0.831 18.124 19.000 -0.075 0.000 0.814 134 A HN 0.162 nan 8.150 nan 0.000 0.446 135 V N -2.724 116.896 119.914 -0.491 0.000 3.444 135 V HA -0.060 4.045 4.120 -0.025 0.000 0.271 135 V C 1.292 177.226 176.094 -0.266 0.000 1.188 135 V CA 1.589 63.660 62.300 -0.383 0.000 1.168 135 V CB -1.028 30.537 31.823 -0.430 0.000 0.810 135 V HN 0.614 nan 8.190 nan 0.000 0.500 136 Q N -0.054 119.574 119.800 -0.287 0.000 2.280 136 Q HA 0.260 4.585 4.340 -0.025 0.000 0.201 136 Q C 0.089 175.933 176.000 -0.260 0.000 0.890 136 Q CA 0.046 55.714 55.803 -0.225 0.000 0.947 136 Q CB 0.436 29.054 28.738 -0.201 0.000 1.081 136 Q HN 0.657 nan 8.270 nan 0.000 0.502 137 Q N 0.193 119.790 119.800 -0.339 0.000 2.387 137 Q HA 0.227 4.552 4.340 -0.025 0.000 0.273 137 Q C -1.966 173.940 176.000 -0.158 0.000 1.089 137 Q CA -2.008 53.593 55.803 -0.336 0.000 0.824 137 Q CB 1.594 29.877 28.738 -0.758 0.000 1.367 137 Q HN -0.073 nan 8.270 nan 0.000 0.443 138 P HA -0.096 nan 4.420 nan 0.000 0.229 138 P C 0.112 177.434 177.300 0.036 0.000 1.160 138 P CA 1.139 64.236 63.100 -0.005 0.000 0.777 138 P CB 0.447 32.156 31.700 0.015 0.000 0.814 139 D N -1.353 119.095 120.400 0.080 0.000 2.696 139 D HA 0.131 4.756 4.640 -0.025 0.000 0.269 139 D C 1.481 177.941 176.300 0.268 0.000 1.319 139 D CA -0.433 53.670 54.000 0.172 0.000 0.826 139 D CB -0.800 40.120 40.800 0.200 0.000 1.086 139 D HN 0.002 nan 8.370 nan 0.000 0.481 140 G N 0.288 109.171 108.800 0.138 0.000 2.464 140 G HA2 0.158 4.103 3.960 -0.025 0.000 0.217 140 G HA3 0.158 4.103 3.960 -0.025 0.000 0.217 140 G C 0.653 175.698 174.900 0.241 0.000 1.138 140 G CA 0.308 45.486 45.100 0.130 0.000 0.793 140 G HN 0.281 nan 8.290 nan 0.000 0.539 141 L N -0.303 121.072 121.223 0.254 0.000 2.354 141 L HA 0.756 5.081 4.340 -0.025 0.000 0.264 141 L C -0.642 176.327 176.870 0.166 0.000 1.008 141 L CA -1.168 53.845 54.840 0.288 0.000 0.819 141 L CB 2.505 44.630 42.059 0.110 0.000 1.339 141 L HN 0.009 nan 8.230 nan 0.000 0.420 142 A N 1.893 124.749 122.820 0.060 0.000 2.343 142 A HA 0.793 5.098 4.320 -0.025 0.000 0.308 142 A C -1.093 176.336 177.584 -0.258 0.000 1.092 142 A CA -0.486 51.349 52.037 -0.337 0.000 0.751 142 A CB 1.719 20.277 19.000 -0.737 0.000 1.203 142 A HN 0.353 nan 8.150 nan 0.000 0.452 143 V N 3.063 122.655 119.914 -0.537 0.000 2.459 143 V HA 0.393 4.498 4.120 -0.025 0.000 0.295 143 V C -0.599 175.266 176.094 -0.382 0.000 1.029 143 V CA -0.556 61.442 62.300 -0.502 0.000 0.874 143 V CB 1.490 32.640 31.823 -1.122 0.000 0.985 143 V HN 0.811 nan 8.190 nan 0.000 0.438 144 L N 5.019 126.179 121.223 -0.105 0.000 2.260 144 L HA 0.769 5.094 4.340 -0.025 0.000 0.289 144 L C 0.548 177.462 176.870 0.075 0.000 1.057 144 L CA 0.361 55.176 54.840 -0.043 0.000 0.811 144 L CB 0.739 42.796 42.059 -0.004 0.000 1.184 144 L HN 0.710 nan 8.230 nan 0.000 0.429 145 G N 6.545 115.426 108.800 0.136 0.000 2.368 145 G HA2 0.622 4.566 3.960 -0.025 0.000 0.320 145 G HA3 0.622 4.566 3.960 -0.025 0.000 0.320 145 G C -0.847 174.006 174.900 -0.078 0.000 1.158 145 G CA -0.431 44.786 45.100 0.196 0.000 0.912 145 G HN 0.586 nan 8.290 nan 0.000 0.456 146 I N 1.530 122.038 120.570 -0.102 0.000 2.509 146 I HA 0.383 4.538 4.170 -0.025 0.000 0.293 146 I C -0.767 175.257 176.117 -0.156 0.000 1.020 146 I CA -0.733 60.481 61.300 -0.143 0.000 1.088 146 I CB 2.195 40.171 38.000 -0.040 0.000 1.267 146 I HN 0.241 nan 8.210 nan 0.000 0.430 147 F N 5.454 125.372 119.950 -0.053 0.000 2.371 147 F HA 0.479 4.990 4.527 -0.026 0.000 0.329 147 F C -0.110 175.633 175.800 -0.095 0.000 1.107 147 F CA -0.503 57.384 58.000 -0.188 0.000 1.137 147 F CB 0.866 39.428 39.000 -0.730 0.000 1.214 147 F HN 0.131 nan 8.300 nan 0.000 0.536 148 L N 2.695 124.056 121.223 0.230 0.000 2.362 148 L HA 0.482 4.807 4.340 -0.025 0.000 0.275 148 L C -0.604 176.416 176.870 0.249 0.000 0.998 148 L CA -0.683 54.285 54.840 0.212 0.000 0.820 148 L CB 1.908 44.111 42.059 0.240 0.000 1.270 148 L HN 0.623 nan 8.230 nan 0.000 0.415 149 K N 1.854 122.383 120.400 0.215 0.000 2.328 149 K HA 0.795 5.100 4.320 -0.025 0.000 0.246 149 K C -1.251 175.416 176.600 0.110 0.000 0.955 149 K CA -0.924 55.497 56.287 0.223 0.000 0.817 149 K CB 1.995 34.662 32.500 0.278 0.000 1.208 149 K HN 0.144 nan 8.250 nan 0.000 0.432 150 V N 2.124 122.081 119.914 0.072 0.000 2.508 150 V HA 0.455 4.560 4.120 -0.025 0.000 0.281 150 V C 0.589 176.698 176.094 0.025 0.000 1.041 150 V CA 0.941 63.257 62.300 0.027 0.000 1.016 150 V CB 0.252 32.081 31.823 0.011 0.000 0.984 150 V HN 1.080 nan 8.190 nan 0.000 0.478 151 G N 3.724 112.534 108.800 0.016 0.000 2.947 151 G HA2 0.220 4.165 3.960 -0.025 0.000 0.115 151 G HA3 0.220 4.165 3.960 -0.025 0.000 0.115 151 G C -0.293 174.612 174.900 0.008 0.000 1.214 151 G CA -0.120 44.989 45.100 0.016 0.000 1.324 151 G HN 0.550 nan 8.290 nan 0.000 0.645 152 S N 0.866 116.574 115.700 0.014 0.000 2.585 152 S HA 0.585 5.040 4.470 -0.025 0.000 0.273 152 S C 0.665 175.271 174.600 0.010 0.000 1.339 152 S CA 0.205 58.411 58.200 0.011 0.000 1.028 152 S CB 1.300 64.509 63.200 0.015 0.000 0.906 152 S HN 1.243 nan 8.310 nan 0.000 0.528 153 A N 1.899 124.723 122.820 0.006 0.000 2.498 153 A HA 0.312 4.617 4.320 -0.025 0.000 0.239 153 A C 0.242 177.840 177.584 0.023 0.000 1.068 153 A CA -0.064 51.976 52.037 0.006 0.000 0.766 153 A CB -0.073 18.930 19.000 0.006 0.000 1.003 153 A HN 0.600 nan 8.150 nan 0.000 0.497 154 K N 3.505 123.925 120.400 0.033 0.000 2.268 154 K HA 0.436 4.741 4.320 -0.025 0.000 0.276 154 K C -2.221 174.423 176.600 0.072 0.000 1.080 154 K CA -2.067 54.255 56.287 0.059 0.000 0.910 154 K CB 1.033 33.583 32.500 0.083 0.000 1.163 154 K HN 0.305 nan 8.250 nan 0.000 0.465 155 P HA -0.150 nan 4.420 nan 0.000 0.215 155 P C 0.912 178.275 177.300 0.105 0.000 1.157 155 P CA 1.396 64.537 63.100 0.068 0.000 0.874 155 P CB 0.174 31.902 31.700 0.047 0.000 0.790 156 G N -0.813 108.055 108.800 0.113 0.000 2.535 156 G HA2 -0.207 3.738 3.960 -0.025 0.000 0.218 156 G HA3 -0.207 3.738 3.960 -0.025 0.000 0.218 156 G C 1.284 176.382 174.900 0.330 0.000 1.122 156 G CA 0.247 45.441 45.100 0.156 0.000 0.769 156 G HN 0.239 nan 8.290 nan 0.000 0.549 157 L N -0.460 120.935 121.223 0.288 0.000 2.529 157 L HA 0.322 4.647 4.340 -0.025 0.000 0.223 157 L C 2.422 179.456 176.870 0.273 0.000 1.113 157 L CA 0.855 55.899 54.840 0.340 0.000 0.861 157 L CB 0.179 42.380 42.059 0.236 0.000 1.012 157 L HN 0.160 nan 8.230 nan 0.000 0.461 158 Q N 0.327 120.252 119.800 0.208 0.000 2.167 158 Q HA -0.235 4.090 4.340 -0.025 0.000 0.202 158 Q C 2.189 178.296 176.000 0.178 0.000 0.970 158 Q CA 1.778 57.669 55.803 0.146 0.000 0.855 158 Q CB -0.168 28.631 28.738 0.101 0.000 0.911 158 Q HN 0.515 nan 8.270 nan 0.000 0.438 159 K N -1.025 119.541 120.400 0.277 0.000 2.147 159 K HA -0.103 4.202 4.320 -0.025 0.000 0.205 159 K C 1.619 178.436 176.600 0.362 0.000 1.049 159 K CA 1.294 57.773 56.287 0.320 0.000 0.936 159 K CB 0.075 32.823 32.500 0.414 0.000 0.722 159 K HN 0.128 nan 8.250 nan 0.000 0.446 160 V N 0.310 120.409 119.914 0.308 0.000 2.323 160 V HA -0.187 3.918 4.120 -0.025 0.000 0.244 160 V C 2.254 178.296 176.094 -0.087 0.000 1.041 160 V CA 1.297 63.631 62.300 0.056 0.000 1.025 160 V CB -0.050 31.840 31.823 0.111 0.000 0.656 160 V HN 0.136 nan 8.190 nan 0.000 0.451 161 V N 0.414 120.337 119.914 0.015 0.000 2.332 161 V HA -0.290 3.815 4.120 -0.025 0.000 0.248 161 V C 2.299 178.348 176.094 -0.075 0.000 1.055 161 V CA 2.296 64.575 62.300 -0.036 0.000 1.038 161 V CB -0.683 31.145 31.823 0.009 0.000 0.651 161 V HN 0.569 nan 8.190 nan 0.000 0.450 162 D N -0.532 119.859 120.400 -0.015 0.000 2.144 162 D HA -0.124 4.501 4.640 -0.025 0.000 0.200 162 D C 2.005 178.272 176.300 -0.055 0.000 0.978 162 D CA 1.243 55.232 54.000 -0.018 0.000 0.833 162 D CB -0.298 40.523 40.800 0.034 0.000 0.961 162 D HN 0.341 nan 8.370 nan 0.000 0.470 163 V N 0.916 120.784 119.914 -0.077 0.000 3.305 163 V HA -0.081 4.024 4.120 -0.025 0.000 0.269 163 V C 2.036 177.983 176.094 -0.244 0.000 1.157 163 V CA 0.545 62.764 62.300 -0.135 0.000 1.157 163 V CB -0.372 31.361 31.823 -0.150 0.000 0.772 163 V HN 0.184 nan 8.190 nan 0.000 0.498 164 L N -0.530 120.508 121.223 -0.309 0.000 2.265 164 L HA -0.115 4.210 4.340 -0.025 0.000 0.215 164 L C 2.166 178.893 176.870 -0.239 0.000 1.117 164 L CA 1.352 55.966 54.840 -0.377 0.000 0.782 164 L CB -0.652 41.130 42.059 -0.460 0.000 0.914 164 L HN 0.355 nan 8.230 nan 0.000 0.441 165 D N -0.326 119.978 120.400 -0.160 0.000 2.219 165 D HA -0.116 4.509 4.640 -0.025 0.000 0.205 165 D C 2.203 178.441 176.300 -0.103 0.000 0.970 165 D CA 1.091 55.025 54.000 -0.111 0.000 0.851 165 D CB 0.153 40.907 40.800 -0.077 0.000 0.943 165 D HN 0.228 nan 8.370 nan 0.000 0.488 166 S N 0.476 116.107 115.700 -0.116 0.000 2.481 166 S HA -0.032 4.423 4.470 -0.025 0.000 0.231 166 S C 1.626 176.160 174.600 -0.110 0.000 0.996 166 S CA 0.275 58.416 58.200 -0.099 0.000 0.942 166 S CB 0.033 63.178 63.200 -0.092 0.000 0.768 166 S HN 0.436 nan 8.310 nan 0.000 0.520 167 I N -1.578 118.905 120.570 -0.146 0.000 3.061 167 I HA 0.466 4.621 4.170 -0.025 0.000 0.341 167 I C 0.824 176.870 176.117 -0.120 0.000 1.457 167 I CA -0.492 60.727 61.300 -0.135 0.000 0.921 167 I CB 0.447 38.341 38.000 -0.177 0.000 1.845 167 I HN -0.141 nan 8.210 nan 0.000 0.535 168 K N 1.623 121.966 120.400 -0.095 0.000 2.148 168 K HA -0.015 4.290 4.320 -0.025 0.000 0.204 168 K C 0.757 177.330 176.600 -0.046 0.000 1.050 168 K CA 1.754 57.995 56.287 -0.076 0.000 0.942 168 K CB 0.153 32.617 32.500 -0.059 0.000 0.724 168 K HN 0.703 nan 8.250 nan 0.000 0.446 169 T N -1.683 112.850 114.554 -0.036 0.000 2.942 169 T HA 0.237 4.572 4.350 -0.025 0.000 0.289 169 T C -0.666 174.024 174.700 -0.016 0.000 1.044 169 T CA -1.097 60.995 62.100 -0.014 0.000 1.023 169 T CB 1.763 70.626 68.868 -0.009 0.000 1.123 169 T HN 0.055 nan 8.240 nan 0.000 0.512 170 K N 0.286 120.686 120.400 0.000 0.000 2.466 170 K HA 0.308 4.613 4.320 -0.025 0.000 0.278 170 K C 1.334 177.918 176.600 -0.026 0.000 1.048 170 K CA 1.292 57.573 56.287 -0.010 0.000 1.088 170 K CB -0.717 31.786 32.500 0.005 0.000 0.884 170 K HN 1.109 nan 8.250 nan 0.000 0.478 171 G N 3.277 112.054 108.800 -0.039 0.000 2.238 171 G HA2 -0.187 3.758 3.960 -0.025 0.000 0.217 171 G HA3 -0.187 3.758 3.960 -0.025 0.000 0.217 171 G C -0.320 174.553 174.900 -0.043 0.000 0.996 171 G CA -0.353 44.722 45.100 -0.041 0.000 0.632 171 G HN 0.541 nan 8.290 nan 0.000 0.503 172 K N 1.493 121.865 120.400 -0.046 0.000 2.258 172 K HA 0.633 4.938 4.320 -0.025 0.000 0.264 172 K C 0.354 176.915 176.600 -0.065 0.000 1.007 172 K CA 0.651 56.906 56.287 -0.053 0.000 0.941 172 K CB 1.371 33.837 32.500 -0.057 0.000 0.966 172 K HN 0.656 nan 8.250 nan 0.000 0.480 173 S N -0.742 114.919 115.700 -0.065 0.000 2.638 173 S HA 0.850 5.305 4.470 -0.025 0.000 0.274 173 S C -1.238 173.321 174.600 -0.069 0.000 1.157 173 S CA -1.115 57.039 58.200 -0.076 0.000 0.826 173 S CB 2.040 65.202 63.200 -0.063 0.000 1.139 173 S HN 0.684 nan 8.310 nan 0.000 0.474 174 A N 0.461 123.238 122.820 -0.072 0.000 2.572 174 A HA 0.711 5.016 4.320 -0.025 0.000 0.295 174 A C -1.582 176.001 177.584 -0.001 0.000 1.072 174 A CA -0.856 51.156 52.037 -0.041 0.000 0.691 174 A CB 0.878 19.844 19.000 -0.057 0.000 1.291 174 A HN 0.750 nan 8.150 nan 0.000 0.404 175 D N 0.290 120.705 120.400 0.026 0.000 2.414 175 D HA 0.372 4.997 4.640 -0.025 0.000 0.242 175 D C -1.295 175.094 176.300 0.149 0.000 1.129 175 D CA 1.112 55.141 54.000 0.048 0.000 0.885 175 D CB 1.058 41.870 40.800 0.022 0.000 1.198 175 D HN 0.334 nan 8.370 nan 0.000 0.437 176 F N 1.649 121.545 119.950 -0.091 0.000 3.167 176 F HA 0.086 4.606 4.527 -0.012 0.000 0.389 176 F C -0.372 175.375 175.800 -0.089 0.000 1.233 176 F CA -0.530 57.414 58.000 -0.093 0.000 1.238 176 F CB 0.565 39.476 39.000 -0.149 0.000 1.971 176 F HN 0.115 nan 8.300 nan 0.000 0.651 177 T N -0.651 113.790 114.554 -0.188 0.000 2.944 177 T HA 0.394 4.729 4.350 -0.025 0.000 0.284 177 T C 0.183 174.755 174.700 -0.213 0.000 1.010 177 T CA -0.550 61.447 62.100 -0.172 0.000 1.025 177 T CB 1.349 70.165 68.868 -0.087 0.000 1.079 177 T HN 0.454 nan 8.240 nan 0.000 0.516 178 N N -0.944 117.677 118.700 -0.131 0.000 2.727 178 N HA -0.180 4.545 4.740 -0.025 0.000 0.249 178 N C -1.156 174.292 175.510 -0.104 0.000 1.048 178 N CA 0.457 53.452 53.050 -0.092 0.000 0.714 178 N CB -1.742 36.698 38.487 -0.078 0.000 0.959 178 N HN 0.641 nan 8.380 nan 0.000 0.544 179 F N 1.182 120.981 119.950 -0.251 0.000 2.408 179 F HA 0.362 4.879 4.527 -0.017 0.000 0.344 179 F C 0.112 175.945 175.800 0.055 0.000 1.112 179 F CA -1.104 56.794 58.000 -0.168 0.000 1.096 179 F CB 0.901 39.748 39.000 -0.256 0.000 1.129 179 F HN -0.000 nan 8.300 nan 0.000 0.486 180 D N 8.142 128.156 120.400 -0.643 0.000 2.373 180 D HA 0.277 4.902 4.640 -0.025 0.000 0.227 180 D C -1.986 174.078 176.300 -0.393 0.000 1.091 180 D CA -2.085 51.720 54.000 -0.324 0.000 0.840 180 D CB 2.145 42.800 40.800 -0.242 0.000 1.060 180 D HN 0.295 nan 8.370 nan 0.000 0.502 181 P HA -0.018 nan 4.420 nan 0.000 0.222 181 P C 1.138 178.503 177.300 0.109 0.000 1.147 181 P CA 0.581 63.769 63.100 0.146 0.000 0.790 181 P CB 0.304 31.991 31.700 -0.021 0.000 0.780 182 R N -0.474 120.096 120.500 0.115 0.000 2.211 182 R HA -0.056 4.269 4.340 -0.025 0.000 0.240 182 R C 2.221 178.544 176.300 0.039 0.000 1.144 182 R CA 1.344 57.507 56.100 0.105 0.000 0.992 182 R CB -1.183 29.158 30.300 0.069 0.000 0.869 182 R HN 0.246 nan 8.270 nan 0.000 0.462 183 G N 0.060 108.853 108.800 -0.011 0.000 2.848 183 G HA2 -0.032 3.913 3.960 -0.025 0.000 0.208 183 G HA3 -0.032 3.913 3.960 -0.025 0.000 0.208 183 G C 1.024 175.970 174.900 0.077 0.000 1.152 183 G CA 0.033 45.139 45.100 0.009 0.000 0.789 183 G HN 0.183 nan 8.290 nan 0.000 0.531 184 L N -0.117 121.160 121.223 0.091 0.000 2.766 184 L HA 0.408 4.733 4.340 -0.025 0.000 0.242 184 L C 0.341 177.248 176.870 0.061 0.000 1.136 184 L CA -0.191 54.709 54.840 0.100 0.000 0.933 184 L CB 0.285 42.385 42.059 0.068 0.000 1.241 184 L HN 0.019 nan 8.230 nan 0.000 0.522 185 L N 2.291 123.545 121.223 0.051 0.000 2.326 185 L HA 0.362 4.687 4.340 -0.025 0.000 0.278 185 L C -1.758 175.123 176.870 0.018 0.000 1.092 185 L CA -1.754 53.103 54.840 0.027 0.000 0.810 185 L CB 0.699 42.768 42.059 0.016 0.000 1.153 185 L HN -0.133 nan 8.230 nan 0.000 0.439 186 P HA 0.024 nan 4.420 nan 0.000 0.277 186 P C 0.209 177.500 177.300 -0.014 0.000 1.276 186 P CA -0.373 62.728 63.100 0.002 0.000 0.788 186 P CB 0.987 32.685 31.700 -0.003 0.000 1.114 187 E N -0.239 119.949 120.200 -0.020 0.000 2.072 187 E HA -0.080 4.255 4.350 -0.025 0.000 0.191 187 E C 0.512 177.085 176.600 -0.044 0.000 0.985 187 E CA 0.661 57.045 56.400 -0.028 0.000 0.801 187 E CB -0.034 29.650 29.700 -0.026 0.000 0.750 187 E HN 0.360 nan 8.360 nan 0.000 0.452 188 S N -0.193 115.470 115.700 -0.061 0.000 2.525 188 S HA 0.256 4.711 4.470 -0.025 0.000 0.278 188 S C 0.418 174.970 174.600 -0.080 0.000 1.234 188 S CA -0.612 57.537 58.200 -0.085 0.000 1.058 188 S CB 0.950 64.068 63.200 -0.136 0.000 0.983 188 S HN 0.290 nan 8.310 nan 0.000 0.495 189 L N 3.192 124.378 121.223 -0.061 0.000 2.791 189 L HA 0.298 4.623 4.340 -0.025 0.000 0.239 189 L C -0.169 176.724 176.870 0.038 0.000 1.203 189 L CA -0.244 54.585 54.840 -0.019 0.000 1.002 189 L CB -0.111 41.939 42.059 -0.014 0.000 1.295 189 L HN 0.538 nan 8.230 nan 0.000 0.504 190 D N 1.066 121.401 120.400 -0.110 0.000 2.424 190 D HA 0.238 4.863 4.640 -0.025 0.000 0.244 190 D C -0.466 175.712 176.300 -0.202 0.000 1.134 190 D CA 0.552 54.413 54.000 -0.231 0.000 0.881 190 D CB 0.828 41.261 40.800 -0.612 0.000 1.191 190 D HN 0.110 nan 8.370 nan 0.000 0.445 191 Y N -1.070 119.149 120.300 -0.135 0.000 2.588 191 Y HA 0.619 5.154 4.550 -0.025 0.000 0.343 191 Y C -1.173 174.753 175.900 0.044 0.000 1.065 191 Y CA -1.443 56.614 58.100 -0.072 0.000 1.038 191 Y CB 1.025 39.483 38.460 -0.003 0.000 1.297 191 Y HN 0.235 nan 8.280 nan 0.000 0.467 192 W N 0.798 122.338 121.300 0.401 0.000 2.578 192 W HA 0.653 5.298 4.660 -0.026 0.000 0.353 192 W C -0.661 176.094 176.519 0.394 0.000 1.088 192 W CA -0.740 56.795 57.345 0.317 0.000 1.235 192 W CB 2.189 31.811 29.460 0.270 0.000 1.362 192 W HN 0.729 nan 8.180 nan 0.000 0.592 193 T N 1.596 116.496 114.554 0.578 0.000 2.982 193 T HA 0.574 4.909 4.350 -0.025 0.000 0.321 193 T C -1.845 173.104 174.700 0.416 0.000 1.229 193 T CA -0.312 62.044 62.100 0.425 0.000 1.044 193 T CB 1.202 70.284 68.868 0.357 0.000 1.184 193 T HN 0.356 nan 8.240 nan 0.000 0.477 194 Y N 1.852 122.284 120.300 0.220 0.000 2.624 194 Y HA 0.780 5.314 4.550 -0.026 0.000 0.334 194 Y C -3.231 172.791 175.900 0.204 0.000 1.155 194 Y CA -2.491 55.717 58.100 0.180 0.000 1.046 194 Y CB 0.831 39.383 38.460 0.154 0.000 1.316 194 Y HN 0.406 nan 8.280 nan 0.000 0.457 195 P HA 0.436 nan 4.420 nan 0.000 0.287 195 P C -0.413 176.984 177.300 0.162 0.000 1.294 195 P CA 0.474 63.624 63.100 0.083 0.000 0.776 195 P CB 1.672 33.442 31.700 0.117 0.000 0.889 196 G N 2.079 110.953 108.800 0.124 0.000 3.195 196 G HA2 0.704 4.649 3.960 -0.025 0.000 0.217 196 G HA3 0.704 4.649 3.960 -0.025 0.000 0.217 196 G C -0.883 174.185 174.900 0.281 0.000 1.166 196 G CA -0.463 44.833 45.100 0.327 0.000 0.812 196 G HN 0.625 nan 8.290 nan 0.000 0.617 197 S N -1.580 114.355 115.700 0.392 0.000 2.720 197 S HA 0.681 5.136 4.470 -0.025 0.000 0.287 197 S C -0.624 174.190 174.600 0.358 0.000 1.168 197 S CA -0.795 57.563 58.200 0.263 0.000 0.832 197 S CB 0.948 64.257 63.200 0.182 0.000 1.166 197 S HN 0.593 nan 8.310 nan 0.000 0.493 198 L N 1.458 122.801 121.223 0.200 0.000 2.461 198 L HA 0.280 4.605 4.340 -0.025 0.000 0.272 198 L C 1.644 178.641 176.870 0.213 0.000 1.197 198 L CA 0.052 55.015 54.840 0.205 0.000 0.836 198 L CB 0.482 42.582 42.059 0.069 0.000 1.105 198 L HN 1.092 nan 8.230 nan 0.000 0.477 199 T N -3.617 111.103 114.554 0.276 0.000 3.105 199 T HA 0.091 4.426 4.350 -0.025 0.000 0.253 199 T C 0.502 175.315 174.700 0.188 0.000 1.047 199 T CA 0.056 62.300 62.100 0.240 0.000 0.944 199 T CB -0.255 68.766 68.868 0.254 0.000 1.016 199 T HN 0.736 nan 8.240 nan 0.000 0.544 200 T N -1.195 113.320 114.554 -0.064 0.000 2.916 200 T HA 0.630 4.965 4.350 -0.025 0.000 0.292 200 T C -3.333 170.782 174.700 -0.975 0.000 1.055 200 T CA -2.529 59.200 62.100 -0.618 0.000 1.009 200 T CB 1.541 70.109 68.868 -0.500 0.000 1.118 200 T HN -0.247 nan 8.240 nan 0.000 0.497 201 P HA 0.050 nan 4.420 nan 0.000 0.263 201 P C -1.689 175.002 177.300 -1.016 0.000 1.168 201 P CA -0.651 61.391 63.100 -1.762 0.000 0.759 201 P CB 0.140 30.186 31.700 -2.756 0.000 0.782 202 P HA 0.098 nan 4.420 nan 0.000 0.255 202 P C 0.128 177.195 177.300 -0.389 0.000 1.301 202 P CA 0.175 62.882 63.100 -0.655 0.000 0.817 202 P CB -0.011 31.562 31.700 -0.212 0.000 1.259 203 L N -2.359 118.663 121.223 -0.334 0.000 3.843 203 L HA -0.206 4.119 4.340 -0.025 0.000 0.411 203 L C 0.306 177.158 176.870 -0.028 0.000 1.205 203 L CA 0.100 54.862 54.840 -0.129 0.000 0.945 203 L CB -2.233 39.772 42.059 -0.090 0.000 1.929 203 L HN 0.096 nan 8.230 nan 0.000 0.934 204 L N 0.599 121.800 121.223 -0.037 0.000 2.456 204 L HA 0.076 4.401 4.340 -0.025 0.000 0.272 204 L C 1.176 178.057 176.870 0.018 0.000 1.189 204 L CA 0.307 55.140 54.840 -0.013 0.000 0.846 204 L CB 0.313 42.346 42.059 -0.043 0.000 1.111 204 L HN 0.155 nan 8.230 nan 0.000 0.475 205 E N 2.386 122.601 120.200 0.025 0.000 2.069 205 E HA 0.154 4.489 4.350 -0.025 0.000 0.254 205 E C -0.316 176.297 176.600 0.021 0.000 1.088 205 E CA -0.254 56.175 56.400 0.049 0.000 1.017 205 E CB 0.247 29.981 29.700 0.057 0.000 1.226 205 E HN 0.636 nan 8.360 nan 0.000 0.458 206 C N 1.161 120.466 119.300 0.008 0.000 3.657 206 C HA 0.241 4.686 4.460 -0.025 0.000 0.291 206 C C 0.531 175.511 174.990 -0.017 0.000 1.572 206 C CA -0.534 58.472 59.018 -0.020 0.000 1.818 206 C CB -0.352 27.347 27.740 -0.069 0.000 2.903 206 C HN 0.284 nan 8.230 nan 0.000 0.632 207 V N 1.548 121.444 119.914 -0.029 0.000 2.483 207 V HA 0.457 4.562 4.120 -0.025 0.000 0.295 207 V C 0.096 176.080 176.094 -0.183 0.000 1.035 207 V CA 0.307 62.514 62.300 -0.155 0.000 0.896 207 V CB 1.834 33.474 31.823 -0.306 0.000 0.986 207 V HN 0.333 nan 8.190 nan 0.000 0.447 208 T N 4.124 118.521 114.554 -0.261 0.000 2.753 208 T HA 0.314 4.649 4.350 -0.025 0.000 0.297 208 T C -0.631 173.827 174.700 -0.404 0.000 0.981 208 T CA -0.064 61.887 62.100 -0.249 0.000 0.956 208 T CB 0.120 68.856 68.868 -0.220 0.000 0.936 208 T HN 0.565 nan 8.240 nan 0.000 0.463 209 W N 3.839 124.905 121.300 -0.390 0.000 2.316 209 W HA 0.543 5.185 4.660 -0.029 0.000 0.311 209 W C -0.028 176.342 176.519 -0.248 0.000 1.217 209 W CA -0.704 56.407 57.345 -0.390 0.000 1.199 209 W CB 0.528 29.569 29.460 -0.700 0.000 1.202 209 W HN 0.455 nan 8.180 nan 0.000 0.528 210 I N 4.944 125.529 120.570 0.024 0.000 2.420 210 I HA 0.215 4.370 4.170 -0.025 0.000 0.282 210 I C -0.740 175.449 176.117 0.119 0.000 1.019 210 I CA -0.876 60.433 61.300 0.014 0.000 1.130 210 I CB 0.879 38.723 38.000 -0.260 0.000 1.262 210 I HN -0.086 nan 8.210 nan 0.000 0.454 211 V N 7.121 127.179 119.914 0.240 0.000 2.370 211 V HA 0.384 4.489 4.120 -0.025 0.000 0.283 211 V C 0.294 176.550 176.094 0.270 0.000 1.023 211 V CA -0.603 61.800 62.300 0.171 0.000 0.857 211 V CB 1.740 33.633 31.823 0.116 0.000 0.985 211 V HN 0.490 nan 8.190 nan 0.000 0.443 212 L N 4.459 125.739 121.223 0.094 0.000 2.380 212 L HA 0.328 4.653 4.340 -0.025 0.000 0.273 212 L C 1.682 178.618 176.870 0.109 0.000 1.138 212 L CA -0.133 54.745 54.840 0.063 0.000 0.832 212 L CB 0.604 42.660 42.059 -0.004 0.000 1.124 212 L HN 0.700 nan 8.230 nan 0.000 0.454 213 K N 2.271 122.572 120.400 -0.166 0.000 2.026 213 K HA -0.127 4.178 4.320 -0.025 0.000 0.208 213 K C 0.658 177.258 176.600 -0.000 0.000 1.048 213 K CA 1.229 57.333 56.287 -0.304 0.000 0.929 213 K CB 0.216 32.174 32.500 -0.904 0.000 0.713 213 K HN 0.632 nan 8.250 nan 0.000 0.439 214 E N 1.668 121.834 120.200 -0.057 0.000 2.167 214 E HA 0.180 4.515 4.350 -0.025 0.000 0.284 214 E C -2.470 174.162 176.600 0.054 0.000 1.016 214 E CA -2.658 53.739 56.400 -0.005 0.000 0.817 214 E CB 1.219 30.885 29.700 -0.057 0.000 1.080 214 E HN 0.071 nan 8.360 nan 0.000 0.397 215 P HA 0.125 nan 4.420 nan 0.000 0.274 215 P C -0.481 176.859 177.300 0.066 0.000 1.231 215 P CA -0.150 62.986 63.100 0.061 0.000 0.790 215 P CB 0.485 32.201 31.700 0.026 0.000 0.951 216 I N -1.467 119.150 120.570 0.078 0.000 2.677 216 I HA 0.627 4.782 4.170 -0.025 0.000 0.305 216 I C 0.020 176.191 176.117 0.089 0.000 0.988 216 I CA -0.742 60.605 61.300 0.078 0.000 1.260 216 I CB 1.607 39.662 38.000 0.090 0.000 1.410 216 I HN 0.254 nan 8.210 nan 0.000 0.523 217 S N 3.939 119.683 115.700 0.074 0.000 2.549 217 S HA 0.836 5.291 4.470 -0.025 0.000 0.297 217 S C -0.338 174.292 174.600 0.050 0.000 1.115 217 S CA -0.554 57.687 58.200 0.068 0.000 1.059 217 S CB 1.766 65.000 63.200 0.057 0.000 1.046 217 S HN 0.960 nan 8.310 nan 0.000 0.506 218 V N -0.502 119.429 119.914 0.027 0.000 3.040 218 V HA 0.881 4.986 4.120 -0.025 0.000 0.312 218 V C 0.118 176.190 176.094 -0.038 0.000 1.115 218 V CA -0.787 61.504 62.300 -0.016 0.000 0.998 218 V CB 1.199 32.981 31.823 -0.068 0.000 1.042 218 V HN 1.188 nan 8.190 nan 0.000 0.433 219 S N 0.969 116.637 115.700 -0.054 0.000 2.614 219 S HA 0.280 4.735 4.470 -0.025 0.000 0.265 219 S C 1.414 175.966 174.600 -0.081 0.000 1.303 219 S CA 0.405 58.574 58.200 -0.051 0.000 1.000 219 S CB 1.240 64.415 63.200 -0.041 0.000 0.935 219 S HN 1.490 nan 8.310 nan 0.000 0.551 220 S N 1.001 116.667 115.700 -0.058 0.000 2.370 220 S HA -0.173 4.282 4.470 -0.025 0.000 0.226 220 S C 1.826 176.375 174.600 -0.086 0.000 1.033 220 S CA 1.617 59.779 58.200 -0.062 0.000 1.011 220 S CB -0.799 62.381 63.200 -0.034 0.000 0.852 220 S HN 0.831 nan 8.310 nan 0.000 0.457 221 E N 0.740 120.894 120.200 -0.076 0.000 2.208 221 E HA -0.120 4.215 4.350 -0.025 0.000 0.193 221 E C 2.043 178.569 176.600 -0.122 0.000 0.988 221 E CA 0.620 56.972 56.400 -0.080 0.000 0.828 221 E CB -0.619 29.049 29.700 -0.054 0.000 0.763 221 E HN 0.675 nan 8.360 nan 0.000 0.478 222 Q N 0.844 120.553 119.800 -0.152 0.000 2.046 222 Q HA -0.072 4.253 4.340 -0.025 0.000 0.200 222 Q C 2.455 178.187 176.000 -0.446 0.000 0.975 222 Q CA 1.648 57.309 55.803 -0.236 0.000 0.836 222 Q CB -0.027 28.584 28.738 -0.212 0.000 0.896 222 Q HN 0.156 nan 8.270 nan 0.000 0.428 223 V N 1.158 120.809 119.914 -0.439 0.000 2.515 223 V HA -0.223 3.882 4.120 -0.025 0.000 0.250 223 V C 2.178 178.063 176.094 -0.348 0.000 1.058 223 V CA 1.237 63.196 62.300 -0.568 0.000 1.064 223 V CB -0.477 31.164 31.823 -0.303 0.000 0.675 223 V HN 0.352 nan 8.190 nan 0.000 0.461 224 L N -0.325 120.784 121.223 -0.189 0.000 2.127 224 L HA -0.207 4.118 4.340 -0.025 0.000 0.211 224 L C 2.570 179.391 176.870 -0.082 0.000 1.089 224 L CA 1.631 56.415 54.840 -0.093 0.000 0.757 224 L CB -0.483 41.541 42.059 -0.059 0.000 0.899 224 L HN 0.330 nan 8.230 nan 0.000 0.434 225 K N -0.978 119.353 120.400 -0.114 0.000 2.217 225 K HA -0.103 4.202 4.320 -0.025 0.000 0.202 225 K C 1.986 178.564 176.600 -0.038 0.000 1.051 225 K CA 0.838 57.081 56.287 -0.072 0.000 0.952 225 K CB -0.050 32.404 32.500 -0.077 0.000 0.736 225 K HN 0.113 nan 8.250 nan 0.000 0.453 226 F N 1.671 121.376 119.950 -0.410 0.000 2.171 226 F HA -0.085 4.435 4.527 -0.012 0.000 0.300 226 F C 1.912 177.480 175.800 -0.388 0.000 1.090 226 F CA 1.083 58.659 58.000 -0.707 0.000 1.293 226 F CB -0.456 37.729 39.000 -1.358 0.000 1.013 226 F HN -0.062 nan 8.300 nan 0.000 0.486 227 R N 0.064 120.590 120.500 0.043 0.000 2.323 227 R HA -0.038 4.287 4.340 -0.025 0.000 0.198 227 R C 1.493 177.862 176.300 0.115 0.000 0.988 227 R CA 0.432 56.657 56.100 0.209 0.000 1.041 227 R CB -0.189 30.216 30.300 0.175 0.000 0.926 227 R HN 0.248 nan 8.270 nan 0.000 0.476 228 K N 0.313 120.737 120.400 0.041 0.000 2.374 228 K HA 0.155 4.460 4.320 -0.025 0.000 0.196 228 K C 0.348 176.945 176.600 -0.004 0.000 1.023 228 K CA 0.025 56.318 56.287 0.011 0.000 1.103 228 K CB 0.380 32.868 32.500 -0.020 0.000 0.848 228 K HN 0.076 nan 8.250 nan 0.000 0.528 229 L N 0.940 122.169 121.223 0.010 0.000 2.475 229 L HA 0.111 4.436 4.340 -0.025 0.000 0.253 229 L C 0.054 176.907 176.870 -0.029 0.000 1.198 229 L CA -0.195 54.640 54.840 -0.009 0.000 0.814 229 L CB 0.517 42.599 42.059 0.038 0.000 1.134 229 L HN 0.104 nan 8.230 nan 0.000 0.478 230 N N -0.612 118.065 118.700 -0.037 0.000 2.238 230 N HA 0.265 4.990 4.740 -0.025 0.000 0.302 230 N C -0.103 175.407 175.510 -0.001 0.000 1.072 230 N CA -0.676 52.356 53.050 -0.030 0.000 0.792 230 N CB 1.818 40.315 38.487 0.016 0.000 1.425 230 N HN 0.346 nan 8.380 nan 0.000 0.478 231 F N 0.687 120.671 119.950 0.056 0.000 2.206 231 F HA -0.051 4.440 4.527 -0.060 0.000 0.298 231 F C 1.630 177.433 175.800 0.005 0.000 1.090 231 F CA 0.388 58.408 58.000 0.033 0.000 1.323 231 F CB -0.256 38.770 39.000 0.043 0.000 1.028 231 F HN 0.498 nan 8.300 nan 0.000 0.492 232 N N 1.011 119.832 118.700 0.203 0.000 2.508 232 N HA 0.119 4.844 4.740 -0.025 0.000 0.264 232 N C 0.440 175.984 175.510 0.057 0.000 1.216 232 N CA 0.392 53.505 53.050 0.105 0.000 0.943 232 N CB 0.888 39.427 38.487 0.087 0.000 1.113 232 N HN 0.124 nan 8.380 nan 0.000 0.447 233 G N 0.068 108.887 108.800 0.031 0.000 2.599 233 G HA2 0.053 3.998 3.960 -0.025 0.000 0.264 233 G HA3 0.053 3.998 3.960 -0.025 0.000 0.264 233 G C -0.283 174.623 174.900 0.010 0.000 1.200 233 G CA -0.559 44.548 45.100 0.012 0.000 0.896 233 G HN 0.759 nan 8.290 nan 0.000 0.536 234 E N -0.497 119.703 120.200 0.001 0.000 2.465 234 E HA 0.276 4.611 4.350 -0.025 0.000 0.260 234 E C 1.273 177.874 176.600 0.002 0.000 0.980 234 E CA 1.031 57.430 56.400 -0.001 0.000 0.927 234 E CB 0.057 29.753 29.700 -0.008 0.000 0.934 234 E HN 1.019 nan 8.360 nan 0.000 0.459 235 G N 3.520 112.323 108.800 0.004 0.000 2.176 235 G HA2 -0.286 3.659 3.960 -0.025 0.000 0.252 235 G HA3 -0.286 3.659 3.960 -0.025 0.000 0.252 235 G C -0.195 174.710 174.900 0.008 0.000 1.024 235 G CA 0.614 45.717 45.100 0.005 0.000 0.755 235 G HN 0.580 nan 8.290 nan 0.000 0.507 236 E N -0.461 119.748 120.200 0.014 0.000 2.339 236 E HA 0.496 4.831 4.350 -0.025 0.000 0.262 236 E C -2.501 174.114 176.600 0.025 0.000 0.934 236 E CA -2.414 53.997 56.400 0.018 0.000 0.802 236 E CB 1.099 30.811 29.700 0.021 0.000 1.275 236 E HN 0.039 nan 8.360 nan 0.000 0.427 237 P HA -0.117 nan 4.420 nan 0.000 0.259 237 P C -0.822 176.508 177.300 0.050 0.000 1.163 237 P CA 0.641 63.763 63.100 0.036 0.000 0.760 237 P CB 0.289 32.010 31.700 0.035 0.000 0.762 238 E N 2.587 122.817 120.200 0.050 0.000 2.344 238 E HA 0.036 4.371 4.350 -0.025 0.000 0.270 238 E C -0.385 176.266 176.600 0.086 0.000 1.021 238 E CA -0.135 56.301 56.400 0.059 0.000 0.887 238 E CB 0.384 30.110 29.700 0.045 0.000 0.997 238 E HN 0.295 nan 8.360 nan 0.000 0.429 239 E N 5.102 125.373 120.200 0.119 0.000 2.325 239 E HA 0.208 4.543 4.350 -0.025 0.000 0.248 239 E C -1.064 175.644 176.600 0.180 0.000 0.912 239 E CA -0.456 56.057 56.400 0.189 0.000 0.782 239 E CB 0.598 30.447 29.700 0.248 0.000 1.264 239 E HN 0.512 nan 8.360 nan 0.000 0.417 240 L N 4.073 125.364 121.223 0.114 0.000 2.490 240 L HA 0.160 4.485 4.340 -0.025 0.000 0.274 240 L C 0.799 177.567 176.870 -0.169 0.000 1.201 240 L CA 0.336 55.187 54.840 0.018 0.000 0.869 240 L CB 0.425 42.522 42.059 0.063 0.000 1.123 240 L HN 0.615 nan 8.230 nan 0.000 0.484 241 M N 6.017 125.372 119.600 -0.408 0.000 2.557 241 M HA 0.313 4.778 4.480 -0.025 0.000 0.328 241 M C -0.815 175.341 176.300 -0.240 0.000 1.423 241 M CA -0.366 54.360 55.300 -0.957 0.000 1.418 241 M CB -0.095 32.147 32.600 -0.596 0.000 1.381 241 M HN 0.446 nan 8.290 nan 0.000 0.467 242 V N 0.743 120.531 119.914 -0.210 0.000 3.007 242 V HA 0.578 4.683 4.120 -0.025 0.000 0.311 242 V C -0.344 175.735 176.094 -0.024 0.000 1.120 242 V CA -0.965 61.339 62.300 0.006 0.000 0.980 242 V CB 1.914 33.839 31.823 0.169 0.000 1.033 242 V HN 0.734 nan 8.190 nan 0.000 0.429 243 D N 2.146 122.540 120.400 -0.010 0.000 2.716 243 D HA -0.145 4.480 4.640 -0.025 0.000 0.239 243 D C 0.135 176.212 176.300 -0.371 0.000 1.125 243 D CA 1.340 55.336 54.000 -0.007 0.000 0.681 243 D CB -0.913 39.892 40.800 0.008 0.000 1.070 243 D HN 1.058 nan 8.370 nan 0.000 0.432 244 N N 0.640 119.064 118.700 -0.460 0.000 3.250 244 N HA 0.134 4.859 4.740 -0.025 0.000 0.307 244 N C -0.073 175.142 175.510 -0.492 0.000 1.355 244 N CA -0.538 51.895 53.050 -1.029 0.000 1.192 244 N CB -0.438 37.623 38.487 -0.711 0.000 1.478 244 N HN 0.464 nan 8.380 nan 0.000 0.543 245 W N -0.657 120.515 121.300 -0.214 0.000 2.950 245 W HA 0.532 5.176 4.660 -0.026 0.000 0.340 245 W C -0.758 175.910 176.519 0.247 0.000 1.139 245 W CA -1.044 56.374 57.345 0.121 0.000 1.188 245 W CB 0.884 30.394 29.460 0.084 0.000 1.426 245 W HN -0.090 nan 8.180 nan 0.000 0.531 246 R N 2.567 123.354 120.500 0.478 0.000 2.368 246 R HA 0.450 4.775 4.340 -0.025 0.000 0.302 246 R C -2.306 174.193 176.300 0.332 0.000 1.002 246 R CA -1.462 54.800 56.100 0.269 0.000 0.929 246 R CB 1.330 31.780 30.300 0.251 0.000 1.073 246 R HN 0.069 nan 8.270 nan 0.000 0.464 247 P HA 0.018 nan 4.420 nan 0.000 0.270 247 P C -1.113 176.243 177.300 0.094 0.000 1.223 247 P CA -0.105 63.143 63.100 0.248 0.000 0.785 247 P CB 0.717 32.488 31.700 0.119 0.000 0.923 248 A N 2.391 125.239 122.820 0.048 0.000 2.511 248 A HA 0.131 4.436 4.320 -0.025 0.000 0.242 248 A C 0.259 177.818 177.584 -0.041 0.000 1.069 248 A CA 0.184 52.197 52.037 -0.040 0.000 0.763 248 A CB -0.345 18.621 19.000 -0.057 0.000 1.001 248 A HN 0.406 nan 8.150 nan 0.000 0.498 249 Q N 0.897 120.660 119.800 -0.062 0.000 2.204 249 Q HA 0.465 4.790 4.340 -0.025 0.000 0.254 249 Q C -2.458 173.510 176.000 -0.054 0.000 0.981 249 Q CA -2.084 53.693 55.803 -0.044 0.000 0.897 249 Q CB 0.062 28.788 28.738 -0.020 0.000 1.273 249 Q HN 0.474 nan 8.270 nan 0.000 0.464 250 P HA 0.009 nan 4.420 nan 0.000 0.267 250 P C 0.529 177.805 177.300 -0.039 0.000 1.205 250 P CA -0.151 62.926 63.100 -0.039 0.000 0.765 250 P CB 0.515 32.199 31.700 -0.027 0.000 0.828 251 L N 3.993 125.181 121.223 -0.058 0.000 2.131 251 L HA -0.102 4.223 4.340 -0.025 0.000 0.210 251 L C 0.633 177.495 176.870 -0.015 0.000 1.092 251 L CA 1.446 56.250 54.840 -0.061 0.000 0.759 251 L CB -0.992 41.019 42.059 -0.081 0.000 0.903 251 L HN 0.409 nan 8.230 nan 0.000 0.435 252 K N 0.688 121.083 120.400 -0.010 0.000 3.278 252 K HA -0.325 3.980 4.320 -0.025 0.000 0.270 252 K C 0.439 177.048 176.600 0.016 0.000 0.955 252 K CA 0.727 57.017 56.287 0.005 0.000 0.723 252 K CB -1.848 30.661 32.500 0.015 0.000 1.382 252 K HN 0.660 nan 8.250 nan 0.000 0.461 253 N N -1.439 117.267 118.700 0.011 0.000 2.909 253 N HA -0.203 4.522 4.740 -0.025 0.000 0.242 253 N C -0.441 175.090 175.510 0.034 0.000 0.975 253 N CA 1.236 54.298 53.050 0.020 0.000 0.921 253 N CB -0.206 38.293 38.487 0.021 0.000 1.112 253 N HN 0.390 nan 8.380 nan 0.000 0.581 254 R N 0.851 121.377 120.500 0.043 0.000 2.560 254 R HA 0.340 4.665 4.340 -0.025 0.000 0.270 254 R C 0.090 176.423 176.300 0.056 0.000 1.074 254 R CA 0.027 56.170 56.100 0.072 0.000 1.140 254 R CB 0.788 31.158 30.300 0.116 0.000 1.073 254 R HN 0.166 nan 8.270 nan 0.000 0.527 255 Q N 1.357 121.204 119.800 0.078 0.000 2.342 255 Q HA 0.397 4.722 4.340 -0.025 0.000 0.267 255 Q C -1.171 174.890 176.000 0.103 0.000 1.038 255 Q CA -0.626 55.215 55.803 0.063 0.000 0.832 255 Q CB 1.548 30.320 28.738 0.056 0.000 1.323 255 Q HN 0.490 nan 8.270 nan 0.000 0.448 256 I N 3.515 124.133 120.570 0.080 0.000 2.315 256 I HA 0.281 4.436 4.170 -0.025 0.000 0.291 256 I C -0.296 175.915 176.117 0.157 0.000 1.006 256 I CA -0.376 61.008 61.300 0.142 0.000 1.265 256 I CB 1.131 39.156 38.000 0.041 0.000 1.387 256 I HN 0.415 nan 8.210 nan 0.000 0.475 257 K N 5.057 125.576 120.400 0.197 0.000 2.110 257 K HA 0.785 5.090 4.320 -0.025 0.000 0.263 257 K C -0.547 176.161 176.600 0.179 0.000 0.975 257 K CA -0.623 55.747 56.287 0.138 0.000 0.895 257 K CB 1.854 34.413 32.500 0.098 0.000 1.060 257 K HN 0.662 nan 8.250 nan 0.000 0.448 258 A N 0.606 123.457 122.820 0.051 0.000 2.355 258 A HA 0.326 4.631 4.320 -0.025 0.000 0.324 258 A C 0.421 177.880 177.584 -0.208 0.000 1.117 258 A CA -0.721 51.240 52.037 -0.126 0.000 0.785 258 A CB 1.116 19.864 19.000 -0.419 0.000 1.254 258 A HN 0.747 nan 8.150 nan 0.000 0.453 259 S N 0.159 115.664 115.700 -0.324 0.000 2.605 259 S HA 0.413 4.868 4.470 -0.025 0.000 0.217 259 S C 0.104 174.773 174.600 0.114 0.000 0.958 259 S CA 0.210 58.259 58.200 -0.251 0.000 0.919 259 S CB -0.883 61.841 63.200 -0.794 0.000 0.780 259 S HN 1.211 nan 8.310 nan 0.000 0.507 260 F N 0.000 119.923 119.950 -0.046 0.000 2.286 260 F HA 0.000 4.512 4.527 -0.025 0.000 0.279 260 F CA 0.000 57.892 58.000 -0.181 0.000 1.383 260 F CB 0.000 38.854 39.000 -0.244 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574