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 2yw9_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPXXXXXXXX DATA SEQUENCE XXXXXXXYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 1.906 123.136 121.223 0.011 0.000 2.276 2 L HA 0.949 5.289 4.340 -0.000 0.000 0.286 2 L C 0.458 177.338 176.870 0.017 0.000 1.061 2 L CA -0.222 54.628 54.840 0.016 0.000 0.807 2 L CB 0.067 42.139 42.059 0.021 0.000 1.177 2 L HN 1.994 nan 8.230 nan 0.000 0.429 3 T N 0.177 114.741 114.554 0.018 0.000 2.855 3 T HA 0.706 5.056 4.350 -0.000 0.000 0.281 3 T C -0.349 174.364 174.700 0.021 0.000 1.007 3 T CA -0.723 61.387 62.100 0.017 0.000 1.009 3 T CB 1.378 70.253 68.868 0.012 0.000 0.983 3 T HN 0.890 nan 8.240 nan 0.000 0.455 4 V N 3.059 122.986 119.914 0.021 0.000 2.288 4 V HA 0.326 4.446 4.120 -0.000 0.000 0.266 4 V C -0.195 175.908 176.094 0.015 0.000 1.048 4 V CA -0.644 61.669 62.300 0.021 0.000 0.842 4 V CB 0.454 32.291 31.823 0.023 0.000 1.064 4 V HN 0.978 nan 8.190 nan 0.000 0.472 5 D N 4.751 125.161 120.400 0.017 0.000 2.443 5 D HA 0.346 4.986 4.640 -0.000 0.000 0.221 5 D C 0.406 176.721 176.300 0.025 0.000 1.097 5 D CA -0.182 53.828 54.000 0.016 0.000 0.865 5 D CB 1.194 42.002 40.800 0.012 0.000 1.034 5 D HN 0.426 nan 8.370 nan 0.000 0.511 6 L N 2.556 123.796 121.223 0.030 0.000 2.872 6 L HA 0.156 4.495 4.340 -0.000 0.000 0.245 6 L C 0.571 177.464 176.870 0.037 0.000 1.211 6 L CA -0.326 54.551 54.840 0.061 0.000 1.013 6 L CB -0.105 42.007 42.059 0.088 0.000 1.326 6 L HN 0.278 nan 8.230 nan 0.000 0.525 7 S N -0.384 115.323 115.700 0.011 0.000 2.549 7 S HA 0.395 4.865 4.470 -0.000 0.000 0.283 7 S C 1.340 175.926 174.600 -0.023 0.000 1.320 7 S CA 0.288 58.483 58.200 -0.008 0.000 1.058 7 S CB 1.374 64.569 63.200 -0.007 0.000 0.882 7 S HN 0.545 nan 8.310 nan 0.000 0.498 8 G N 1.232 110.004 108.800 -0.048 0.000 2.199 8 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 8 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 8 G C -0.074 174.756 174.900 -0.117 0.000 0.982 8 G CA -0.011 45.046 45.100 -0.072 0.000 0.632 8 G HN 0.681 nan 8.290 nan 0.000 0.529 9 K N 0.840 121.177 120.400 -0.105 0.000 2.143 9 K HA 0.544 4.864 4.320 -0.000 0.000 0.272 9 K C 0.081 176.533 176.600 -0.246 0.000 1.001 9 K CA -0.318 55.867 56.287 -0.170 0.000 0.915 9 K CB 1.335 33.813 32.500 -0.037 0.000 1.047 9 K HN 0.148 nan 8.250 nan 0.000 0.458 10 K N 1.064 121.238 120.400 -0.378 0.000 2.244 10 K HA 0.591 4.911 4.320 -0.000 0.000 0.260 10 K C -0.654 175.796 176.600 -0.249 0.000 0.951 10 K CA -0.739 55.244 56.287 -0.507 0.000 0.826 10 K CB 2.175 34.224 32.500 -0.750 0.000 1.108 10 K HN 0.671 nan 8.250 nan 0.000 0.433 11 A N 2.795 125.574 122.820 -0.069 0.000 2.371 11 A HA 0.630 4.950 4.320 -0.000 0.000 0.311 11 A C -1.457 176.251 177.584 0.206 0.000 1.068 11 A CA -0.752 51.368 52.037 0.138 0.000 0.744 11 A CB 1.126 20.258 19.000 0.220 0.000 1.239 11 A HN 0.537 nan 8.150 nan 0.000 0.435 12 L N 3.125 124.458 121.223 0.183 0.000 2.305 12 L HA 0.716 5.056 4.340 -0.000 0.000 0.284 12 L C -1.160 175.781 176.870 0.119 0.000 1.013 12 L CA -0.322 54.605 54.840 0.145 0.000 0.819 12 L CB 1.635 43.723 42.059 0.047 0.000 1.227 12 L HN 0.395 nan 8.230 nan 0.000 0.417 13 V N 6.625 126.605 119.914 0.109 0.000 2.409 13 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 13 V C 0.024 176.166 176.094 0.080 0.000 1.020 13 V CA -0.410 61.944 62.300 0.089 0.000 0.848 13 V CB 1.409 33.275 31.823 0.072 0.000 0.990 13 V HN 0.795 nan 8.190 nan 0.000 0.430 14 M N 3.196 122.833 119.600 0.063 0.000 2.383 14 M HA 0.677 5.157 4.480 -0.000 0.000 0.325 14 M C 0.906 177.203 176.300 -0.006 0.000 1.092 14 M CA -0.228 55.095 55.300 0.038 0.000 0.961 14 M CB 2.012 34.639 32.600 0.046 0.000 1.672 14 M HN 0.842 nan 8.290 nan 0.000 0.438 15 G N 1.511 110.314 108.800 0.005 0.000 2.159 15 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.227 15 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.227 15 G C -0.354 174.562 174.900 0.027 0.000 0.986 15 G CA -0.488 44.604 45.100 -0.014 0.000 0.651 15 G HN 0.567 nan 8.290 nan 0.000 0.523 16 V N 1.890 121.843 119.914 0.065 0.000 2.432 16 V HA 0.552 4.672 4.120 -0.000 0.000 0.271 16 V C 1.452 177.594 176.094 0.081 0.000 1.046 16 V CA 1.066 63.423 62.300 0.096 0.000 0.945 16 V CB 1.172 33.090 31.823 0.158 0.000 0.992 16 V HN 0.719 nan 8.190 nan 0.000 0.471 17 T N 0.272 114.857 114.554 0.051 0.000 2.958 17 T HA 0.245 4.595 4.350 -0.000 0.000 0.256 17 T C 0.449 175.138 174.700 -0.017 0.000 0.983 17 T CA -0.129 61.985 62.100 0.023 0.000 0.924 17 T CB 0.201 69.079 68.868 0.017 0.000 1.136 17 T HN 0.494 nan 8.240 nan 0.000 0.506 18 N N 0.050 118.728 118.700 -0.035 0.000 2.416 18 N HA 0.345 5.085 4.740 -0.000 0.000 0.276 18 N C 0.197 175.563 175.510 -0.240 0.000 1.261 18 N CA -0.636 52.345 53.050 -0.116 0.000 0.790 18 N CB 2.046 40.482 38.487 -0.085 0.000 1.554 18 N HN 0.015 nan 8.380 nan 0.000 0.481 19 Q N 0.378 119.909 119.800 -0.448 0.000 2.297 19 Q HA 0.040 4.380 4.340 -0.000 0.000 0.204 19 Q C 0.942 176.694 176.000 -0.413 0.000 0.962 19 Q CA 1.147 56.397 55.803 -0.921 0.000 0.879 19 Q CB 0.081 28.305 28.738 -0.858 0.000 0.947 19 Q HN 0.606 nan 8.270 nan 0.000 0.462 20 R N 1.219 121.606 120.500 -0.189 0.000 2.449 20 R HA 0.151 4.491 4.340 -0.000 0.000 0.262 20 R C 0.684 176.986 176.300 0.004 0.000 1.006 20 R CA 0.474 56.538 56.100 -0.060 0.000 1.104 20 R CB -0.557 29.709 30.300 -0.055 0.000 1.206 20 R HN 0.297 nan 8.270 nan 0.000 0.538 21 S N -1.232 114.488 115.700 0.034 0.000 2.687 21 S HA 0.479 4.949 4.470 -0.000 0.000 0.283 21 S C 1.193 175.868 174.600 0.125 0.000 1.170 21 S CA -0.727 57.519 58.200 0.076 0.000 1.008 21 S CB 1.305 64.553 63.200 0.080 0.000 1.026 21 S HN 0.218 nan 8.310 nan 0.000 0.541 22 L N 1.146 122.427 121.223 0.097 0.000 2.156 22 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 22 L C 2.772 179.699 176.870 0.096 0.000 1.095 22 L CA 1.141 56.037 54.840 0.093 0.000 0.770 22 L CB -1.186 40.916 42.059 0.072 0.000 0.914 22 L HN 0.977 nan 8.230 nan 0.000 0.439 23 G N 0.002 108.862 108.800 0.099 0.000 2.418 23 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 23 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 23 G C 1.507 176.473 174.900 0.109 0.000 1.158 23 G CA 0.518 45.672 45.100 0.089 0.000 0.771 23 G HN 0.290 nan 8.290 nan 0.000 0.545 24 F N 2.353 122.315 119.950 0.019 0.000 2.134 24 F HA 0.077 4.604 4.527 -0.000 0.000 0.299 24 F C 2.798 178.609 175.800 0.019 0.000 1.097 24 F CA 1.321 59.333 58.000 0.019 0.000 1.264 24 F CB -0.189 38.820 39.000 0.014 0.000 1.001 24 F HN 0.225 nan 8.300 nan 0.000 0.479 25 A N 0.751 123.658 122.820 0.144 0.000 1.908 25 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 25 A C 2.275 179.826 177.584 -0.054 0.000 1.181 25 A CA 2.071 54.140 52.037 0.054 0.000 0.627 25 A CB -1.208 17.852 19.000 0.101 0.000 0.818 25 A HN 0.515 nan 8.150 nan 0.000 0.445 26 I N -0.389 120.159 120.570 -0.037 0.000 2.202 26 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 26 I C 3.010 179.063 176.117 -0.107 0.000 1.091 26 I CA 1.004 62.272 61.300 -0.053 0.000 1.368 26 I CB -0.494 37.494 38.000 -0.020 0.000 1.058 26 I HN 0.351 nan 8.210 nan 0.000 0.410 27 A N 1.034 123.764 122.820 -0.148 0.000 1.892 27 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 27 A C 2.569 179.994 177.584 -0.267 0.000 1.188 27 A CA 2.237 54.157 52.037 -0.195 0.000 0.631 27 A CB -0.986 17.875 19.000 -0.232 0.000 0.822 27 A HN 0.455 nan 8.150 nan 0.000 0.447 28 A N -0.594 121.976 122.820 -0.416 0.000 1.865 28 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 28 A C 2.088 179.576 177.584 -0.160 0.000 1.191 28 A CA 2.422 54.255 52.037 -0.340 0.000 0.623 28 A CB -0.471 18.326 19.000 -0.340 0.000 0.826 28 A HN 0.399 nan 8.150 nan 0.000 0.444 29 K N -0.281 120.047 120.400 -0.120 0.000 2.097 29 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 29 K C 1.790 178.346 176.600 -0.074 0.000 1.049 29 K CA 1.075 57.318 56.287 -0.072 0.000 0.933 29 K CB -0.509 31.961 32.500 -0.051 0.000 0.717 29 K HN 0.534 nan 8.250 nan 0.000 0.442 30 L N 0.096 121.264 121.223 -0.092 0.000 2.056 30 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 30 L C 2.688 179.528 176.870 -0.050 0.000 1.078 30 L CA 1.879 56.670 54.840 -0.081 0.000 0.749 30 L CB -0.671 41.342 42.059 -0.077 0.000 0.901 30 L HN 0.231 nan 8.230 nan 0.000 0.433 31 K N 0.351 120.712 120.400 -0.064 0.000 2.026 31 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 31 K C 1.903 178.482 176.600 -0.035 0.000 1.048 31 K CA 1.772 58.031 56.287 -0.047 0.000 0.929 31 K CB -1.003 31.456 32.500 -0.068 0.000 0.713 31 K HN 0.458 nan 8.250 nan 0.000 0.439 32 E N -0.239 119.936 120.200 -0.041 0.000 2.130 32 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 32 E C 2.096 178.685 176.600 -0.017 0.000 0.998 32 E CA 1.060 57.444 56.400 -0.025 0.000 0.806 32 E CB -0.206 29.478 29.700 -0.026 0.000 0.738 32 E HN 0.566 nan 8.360 nan 0.000 0.459 33 A N -0.573 122.234 122.820 -0.021 0.000 2.167 33 A HA 0.170 4.490 4.320 -0.000 0.000 0.214 33 A C 1.731 179.313 177.584 -0.003 0.000 1.151 33 A CA 1.172 53.201 52.037 -0.012 0.000 0.735 33 A CB -0.063 18.924 19.000 -0.023 0.000 0.802 33 A HN 0.488 nan 8.150 nan 0.000 0.467 34 G N -2.752 106.045 108.800 -0.004 0.000 2.205 34 G HA2 0.221 4.181 3.960 -0.000 0.000 0.180 34 G HA3 0.221 4.181 3.960 -0.000 0.000 0.180 34 G C 0.338 175.237 174.900 -0.003 0.000 1.004 34 G CA 0.054 45.153 45.100 -0.002 0.000 0.670 34 G HN 1.374 nan 8.290 nan 0.000 0.496 35 A N 0.050 122.875 122.820 0.008 0.000 2.322 35 A HA 0.803 5.123 4.320 -0.000 0.000 0.269 35 A C 0.476 178.045 177.584 -0.025 0.000 1.094 35 A CA 1.133 53.176 52.037 0.010 0.000 0.807 35 A CB 0.382 19.437 19.000 0.093 0.000 1.047 35 A HN 1.754 nan 8.150 nan 0.000 0.487 36 E N 0.282 120.430 120.200 -0.086 0.000 2.227 36 E HA 0.529 4.879 4.350 -0.000 0.000 0.282 36 E C -0.399 176.177 176.600 -0.041 0.000 1.015 36 E CA -0.298 56.051 56.400 -0.085 0.000 0.823 36 E CB 0.850 30.443 29.700 -0.179 0.000 1.081 36 E HN 1.506 nan 8.360 nan 0.000 0.396 37 V N -1.051 118.909 119.914 0.077 0.000 2.581 37 V HA 0.937 5.057 4.120 -0.000 0.000 0.303 37 V C 0.220 176.474 176.094 0.266 0.000 1.041 37 V CA -0.839 61.546 62.300 0.142 0.000 0.907 37 V CB 1.306 33.170 31.823 0.068 0.000 0.994 37 V HN 1.172 nan 8.190 nan 0.000 0.442 38 A N 4.808 127.822 122.820 0.325 0.000 2.304 38 A HA 0.834 5.154 4.320 -0.000 0.000 0.314 38 A C -0.699 177.005 177.584 0.200 0.000 1.187 38 A CA -0.602 51.605 52.037 0.284 0.000 0.810 38 A CB 0.832 20.050 19.000 0.364 0.000 1.183 38 A HN 0.892 nan 8.150 nan 0.000 0.487 39 L N 2.456 123.772 121.223 0.155 0.000 2.325 39 L HA 0.498 4.838 4.340 -0.000 0.000 0.279 39 L C 0.812 177.805 176.870 0.206 0.000 1.054 39 L CA -0.425 54.507 54.840 0.153 0.000 0.804 39 L CB 1.902 44.039 42.059 0.130 0.000 1.200 39 L HN 0.860 nan 8.230 nan 0.000 0.436 40 S N 1.874 117.679 115.700 0.175 0.000 2.608 40 S HA 0.690 5.160 4.470 -0.000 0.000 0.291 40 S C -0.890 173.838 174.600 0.214 0.000 1.146 40 S CA -0.601 57.695 58.200 0.160 0.000 1.043 40 S CB 1.534 64.764 63.200 0.049 0.000 1.037 40 S HN 0.462 nan 8.310 nan 0.000 0.520 41 Y N -0.668 119.652 120.300 0.034 0.000 2.553 41 Y HA 0.537 5.087 4.550 -0.000 0.000 0.347 41 Y C 1.015 176.919 175.900 0.006 0.000 1.019 41 Y CA -1.278 56.830 58.100 0.013 0.000 1.032 41 Y CB 1.144 39.606 38.460 0.004 0.000 1.284 41 Y HN 0.677 nan 8.280 nan 0.000 0.466 42 Q N 1.912 121.734 119.800 0.037 0.000 2.016 42 Q HA 0.277 4.617 4.340 -0.000 0.000 0.200 42 Q C -0.141 175.804 176.000 -0.092 0.000 0.978 42 Q CA 1.632 57.403 55.803 -0.052 0.000 0.833 42 Q CB 0.023 28.742 28.738 -0.031 0.000 0.895 42 Q HN 0.905 nan 8.270 nan 0.000 0.427 43 A N -0.482 122.348 122.820 0.017 0.000 2.566 43 A HA 0.324 4.644 4.320 -0.000 0.000 0.292 43 A C -0.212 177.492 177.584 0.199 0.000 1.112 43 A CA -0.420 51.636 52.037 0.032 0.000 0.707 43 A CB 1.401 20.413 19.000 0.020 0.000 1.302 43 A HN 0.207 nan 8.150 nan 0.000 0.409 44 E N 0.312 120.605 120.200 0.156 0.000 2.268 44 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 44 E C 1.745 178.426 176.600 0.134 0.000 0.995 44 E CA 1.735 58.271 56.400 0.225 0.000 0.836 44 E CB -0.153 29.622 29.700 0.124 0.000 0.763 44 E HN 0.631 nan 8.360 nan 0.000 0.491 45 R N -0.261 120.291 120.500 0.086 0.000 2.285 45 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 45 R C 1.395 177.714 176.300 0.031 0.000 1.068 45 R CA 0.975 57.100 56.100 0.042 0.000 1.004 45 R CB -0.264 30.051 30.300 0.026 0.000 0.873 45 R HN 0.201 nan 8.270 nan 0.000 0.467 46 L N 0.337 121.602 121.223 0.070 0.000 2.693 46 L HA 0.270 4.610 4.340 -0.000 0.000 0.235 46 L C 2.172 178.975 176.870 -0.112 0.000 1.127 46 L CA -0.301 54.554 54.840 0.025 0.000 0.914 46 L CB 0.089 42.205 42.059 0.094 0.000 1.193 46 L HN 0.065 nan 8.230 nan 0.000 0.502 47 R N 1.812 122.207 120.500 -0.175 0.000 2.096 47 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 47 R C -0.668 175.460 176.300 -0.286 0.000 1.139 47 R CA 2.022 57.870 56.100 -0.421 0.000 0.952 47 R CB -1.281 28.881 30.300 -0.230 0.000 0.854 47 R HN 0.126 nan 8.270 nan 0.000 0.436 48 P HA -0.135 nan 4.420 nan 0.000 0.216 48 P C 1.093 178.323 177.300 -0.118 0.000 1.153 48 P CA 2.560 65.590 63.100 -0.117 0.000 0.858 48 P CB -0.245 31.410 31.700 -0.075 0.000 0.789 49 E N -0.191 119.942 120.200 -0.112 0.000 2.106 49 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 49 E C 2.125 178.659 176.600 -0.109 0.000 0.984 49 E CA 1.544 57.888 56.400 -0.093 0.000 0.806 49 E CB -1.670 27.991 29.700 -0.066 0.000 0.750 49 E HN 0.277 nan 8.360 nan 0.000 0.458 50 A N 0.685 123.397 122.820 -0.180 0.000 1.969 50 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 50 A C 2.162 179.650 177.584 -0.159 0.000 1.169 50 A CA 1.657 53.574 52.037 -0.200 0.000 0.635 50 A CB -0.217 18.498 19.000 -0.474 0.000 0.810 50 A HN 0.566 nan 8.150 nan 0.000 0.445 51 E N -0.296 119.797 120.200 -0.178 0.000 2.106 51 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 51 E C 2.496 179.056 176.600 -0.066 0.000 0.984 51 E CA 1.409 57.737 56.400 -0.120 0.000 0.806 51 E CB -0.198 29.429 29.700 -0.121 0.000 0.750 51 E HN 0.639 nan 8.360 nan 0.000 0.458 52 K N 1.166 121.526 120.400 -0.066 0.000 2.097 52 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 52 K C 1.908 178.497 176.600 -0.018 0.000 1.049 52 K CA 1.246 57.505 56.287 -0.046 0.000 0.933 52 K CB -1.013 31.449 32.500 -0.063 0.000 0.717 52 K HN 0.062 nan 8.250 nan 0.000 0.442 53 L N -0.203 121.016 121.223 -0.006 0.000 2.056 53 L HA -0.041 4.298 4.340 -0.000 0.000 0.207 53 L C 3.147 180.121 176.870 0.173 0.000 1.078 53 L CA 1.049 55.946 54.840 0.096 0.000 0.749 53 L CB -0.473 41.653 42.059 0.112 0.000 0.901 53 L HN 0.436 nan 8.230 nan 0.000 0.433 54 A N 0.396 123.260 122.820 0.074 0.000 1.902 54 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 54 A C 2.427 180.045 177.584 0.056 0.000 1.181 54 A CA 2.069 54.139 52.037 0.055 0.000 0.623 54 A CB -0.835 18.165 19.000 -0.001 0.000 0.818 54 A HN 0.434 nan 8.150 nan 0.000 0.443 55 E N -0.369 119.854 120.200 0.038 0.000 2.077 55 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 55 E C 2.254 178.894 176.600 0.067 0.000 0.989 55 E CA 1.858 58.278 56.400 0.033 0.000 0.800 55 E CB -1.135 28.570 29.700 0.009 0.000 0.746 55 E HN 1.033 nan 8.360 nan 0.000 0.452 56 A N 0.038 122.924 122.820 0.109 0.000 2.019 56 A HA 0.150 4.470 4.320 -0.000 0.000 0.219 56 A C 2.312 180.041 177.584 0.242 0.000 1.164 56 A CA 1.276 53.422 52.037 0.181 0.000 0.644 56 A CB -0.229 18.887 19.000 0.194 0.000 0.805 56 A HN 0.453 nan 8.150 nan 0.000 0.449 57 L N -1.215 120.121 121.223 0.188 0.000 2.599 57 L HA 0.178 4.518 4.340 -0.000 0.000 0.230 57 L C 1.504 178.391 176.870 0.028 0.000 1.141 57 L CA 0.505 55.375 54.840 0.050 0.000 0.877 57 L CB -0.156 41.897 42.059 -0.011 0.000 1.009 57 L HN 0.564 nan 8.230 nan 0.000 0.447 58 G N 0.214 109.041 108.800 0.047 0.000 2.182 58 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.248 58 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.248 58 G C 0.476 175.389 174.900 0.022 0.000 1.042 58 G CA 0.013 45.130 45.100 0.028 0.000 0.775 58 G HN 0.806 nan 8.290 nan 0.000 0.501 59 G N -1.920 106.895 108.800 0.026 0.000 3.233 59 G HA2 0.585 4.545 3.960 -0.000 0.000 0.686 59 G HA3 0.585 4.545 3.960 -0.000 0.000 0.686 59 G C -0.238 174.680 174.900 0.030 0.000 1.153 59 G CA 0.818 45.930 45.100 0.021 0.000 0.853 59 G HN 2.606 nan 8.290 nan 0.000 0.582 60 A N 1.838 124.674 122.820 0.026 0.000 2.577 60 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 60 A C -0.571 177.016 177.584 0.005 0.000 1.060 60 A CA -0.721 51.343 52.037 0.044 0.000 0.697 60 A CB 1.460 20.491 19.000 0.051 0.000 1.281 60 A HN 1.893 nan 8.150 nan 0.000 0.402 61 L N 1.298 122.528 121.223 0.012 0.000 2.461 61 L HA 0.410 4.750 4.340 -0.000 0.000 0.272 61 L C -0.095 176.650 176.870 -0.208 0.000 1.197 61 L CA 0.592 55.344 54.840 -0.147 0.000 0.836 61 L CB 0.252 42.202 42.059 -0.181 0.000 1.105 61 L HN 0.600 nan 8.230 nan 0.000 0.477 62 L N 3.761 124.752 121.223 -0.387 0.000 2.346 62 L HA 0.550 4.890 4.340 -0.000 0.000 0.274 62 L C -1.114 175.466 176.870 -0.484 0.000 1.007 62 L CA -0.468 54.238 54.840 -0.223 0.000 0.818 62 L CB 1.609 43.613 42.059 -0.092 0.000 1.284 62 L HN 0.368 nan 8.230 nan 0.000 0.424 63 F N 0.967 121.014 119.950 0.162 0.000 2.581 63 F HA 0.468 4.995 4.527 -0.000 0.000 0.311 63 F C -0.055 175.559 175.800 -0.311 0.000 1.113 63 F CA -0.694 57.291 58.000 -0.024 0.000 0.935 63 F CB 2.104 41.029 39.000 -0.125 0.000 1.232 63 F HN 0.349 nan 8.300 nan 0.000 0.445 64 R N 2.456 122.749 120.500 -0.344 0.000 2.265 64 R HA 0.837 5.177 4.340 -0.000 0.000 0.314 64 R C -1.367 174.738 176.300 -0.326 0.000 1.053 64 R CA -0.264 55.365 56.100 -0.785 0.000 0.931 64 R CB 0.943 30.870 30.300 -0.623 0.000 1.024 64 R HN 0.822 nan 8.270 nan 0.000 0.457 65 A N 3.980 126.623 122.820 -0.294 0.000 2.512 65 A HA 0.170 4.490 4.320 -0.000 0.000 0.294 65 A C -1.787 175.736 177.584 -0.102 0.000 1.054 65 A CA -0.881 51.072 52.037 -0.139 0.000 0.756 65 A CB 1.488 20.439 19.000 -0.083 0.000 1.293 65 A HN 0.745 nan 8.150 nan 0.000 0.395 66 D N 2.552 122.912 120.400 -0.067 0.000 2.280 66 D HA 0.278 4.917 4.640 -0.000 0.000 0.243 66 D C 1.390 177.689 176.300 -0.001 0.000 1.129 66 D CA 0.231 54.206 54.000 -0.041 0.000 0.848 66 D CB 1.744 42.520 40.800 -0.040 0.000 1.107 66 D HN 0.798 nan 8.370 nan 0.000 0.471 67 V N 2.119 122.043 119.914 0.016 0.000 3.305 67 V HA -0.075 4.045 4.120 -0.000 0.000 0.269 67 V C 1.569 177.717 176.094 0.090 0.000 1.157 67 V CA 1.771 64.107 62.300 0.060 0.000 1.157 67 V CB -1.296 30.573 31.823 0.077 0.000 0.772 67 V HN 0.678 nan 8.190 nan 0.000 0.498 68 T N -3.351 111.243 114.554 0.067 0.000 3.107 68 T HA 0.170 4.519 4.350 -0.000 0.000 0.249 68 T C 0.753 175.494 174.700 0.069 0.000 1.096 68 T CA -0.009 62.141 62.100 0.084 0.000 1.012 68 T CB -0.076 68.826 68.868 0.058 0.000 0.977 68 T HN 0.495 nan 8.240 nan 0.000 0.527 69 Q N 1.832 121.663 119.800 0.052 0.000 2.425 69 Q HA 0.311 4.651 4.340 -0.000 0.000 0.254 69 Q C -0.162 175.867 176.000 0.049 0.000 1.032 69 Q CA -0.419 55.408 55.803 0.040 0.000 0.798 69 Q CB 1.633 30.382 28.738 0.017 0.000 1.210 69 Q HN 0.264 nan 8.270 nan 0.000 0.491 70 D N 2.381 122.816 120.400 0.059 0.000 2.123 70 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 70 D C 1.815 178.139 176.300 0.039 0.000 0.992 70 D CA 1.952 55.987 54.000 0.059 0.000 0.833 70 D CB 0.373 41.209 40.800 0.060 0.000 0.954 70 D HN 0.755 nan 8.370 nan 0.000 0.455 71 E N 1.478 121.695 120.200 0.028 0.000 2.058 71 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 71 E C 1.906 178.516 176.600 0.017 0.000 0.997 71 E CA 1.595 58.006 56.400 0.019 0.000 0.801 71 E CB -0.910 28.797 29.700 0.012 0.000 0.746 71 E HN 0.522 nan 8.360 nan 0.000 0.450 72 E N -0.126 120.082 120.200 0.014 0.000 2.106 72 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 72 E C 2.345 178.955 176.600 0.017 0.000 0.984 72 E CA 0.922 57.323 56.400 0.002 0.000 0.806 72 E CB -0.148 29.544 29.700 -0.014 0.000 0.750 72 E HN 0.494 nan 8.360 nan 0.000 0.458 73 L N 1.204 122.460 121.223 0.054 0.000 2.141 73 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 73 L C 1.909 178.883 176.870 0.174 0.000 1.094 73 L CA 0.762 55.680 54.840 0.131 0.000 0.763 73 L CB -0.278 41.863 42.059 0.137 0.000 0.908 73 L HN 0.065 nan 8.230 nan 0.000 0.437 74 D N 0.322 120.772 120.400 0.083 0.000 2.117 74 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 74 D C 2.226 178.554 176.300 0.048 0.000 0.987 74 D CA 1.506 55.543 54.000 0.061 0.000 0.829 74 D CB 0.058 40.871 40.800 0.023 0.000 0.961 74 D HN 0.305 nan 8.370 nan 0.000 0.460 75 A N 0.892 123.721 122.820 0.016 0.000 1.898 75 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 75 A C 2.271 179.800 177.584 -0.092 0.000 1.181 75 A CA 0.919 52.943 52.037 -0.022 0.000 0.620 75 A CB -0.758 18.232 19.000 -0.015 0.000 0.819 75 A HN 0.280 nan 8.150 nan 0.000 0.442 76 L N -1.956 119.194 121.223 -0.121 0.000 2.046 76 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 76 L C 2.236 178.787 176.870 -0.532 0.000 1.077 76 L CA 1.842 56.466 54.840 -0.359 0.000 0.747 76 L CB -0.315 41.564 42.059 -0.300 0.000 0.896 76 L HN 0.329 nan 8.230 nan 0.000 0.432 77 F N -0.130 119.669 119.950 -0.251 0.000 2.325 77 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 77 F C 2.479 178.156 175.800 -0.205 0.000 1.090 77 F CA 0.954 58.824 58.000 -0.218 0.000 1.392 77 F CB -0.599 38.325 39.000 -0.127 0.000 1.053 77 F HN 0.192 nan 8.300 nan 0.000 0.521 78 A N 0.097 122.897 122.820 -0.034 0.000 1.898 78 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 78 A C 2.546 180.048 177.584 -0.137 0.000 1.181 78 A CA 1.664 53.667 52.037 -0.056 0.000 0.620 78 A CB -1.501 17.481 19.000 -0.030 0.000 0.819 78 A HN 0.377 nan 8.150 nan 0.000 0.442 79 G N -0.708 107.932 108.800 -0.265 0.000 2.408 79 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.217 79 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.217 79 G C 1.480 176.076 174.900 -0.507 0.000 1.150 79 G CA 1.149 46.061 45.100 -0.314 0.000 0.776 79 G HN 0.294 nan 8.290 nan 0.000 0.542 80 V N 0.740 120.175 119.914 -0.799 0.000 2.358 80 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 80 V C 2.674 178.616 176.094 -0.253 0.000 1.047 80 V CA 2.237 64.160 62.300 -0.628 0.000 1.035 80 V CB -0.317 31.142 31.823 -0.607 0.000 0.658 80 V HN 0.453 nan 8.190 nan 0.000 0.452 81 K N 0.470 120.791 120.400 -0.132 0.000 2.032 81 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 81 K C 2.274 178.870 176.600 -0.007 0.000 1.048 81 K CA 2.119 58.398 56.287 -0.015 0.000 0.927 81 K CB -0.265 32.238 32.500 0.006 0.000 0.712 81 K HN 0.543 nan 8.250 nan 0.000 0.441 82 E N 0.364 120.542 120.200 -0.036 0.000 2.110 82 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 82 E C 1.814 178.420 176.600 0.010 0.000 0.988 82 E CA 1.536 57.933 56.400 -0.005 0.000 0.804 82 E CB -0.767 28.932 29.700 -0.003 0.000 0.745 82 E HN 0.613 nan 8.360 nan 0.000 0.458 83 A N -1.602 121.195 122.820 -0.039 0.000 2.021 83 A HA 0.372 4.691 4.320 -0.000 0.000 0.216 83 A C 1.996 179.645 177.584 0.109 0.000 1.163 83 A CA 1.170 53.176 52.037 -0.051 0.000 0.676 83 A CB -0.115 18.773 19.000 -0.188 0.000 0.818 83 A HN 0.509 nan 8.150 nan 0.000 0.453 84 F N -2.551 117.423 119.950 0.040 0.000 2.711 84 F HA 0.308 4.835 4.527 -0.000 0.000 0.296 84 F C 2.089 177.891 175.800 0.003 0.000 1.096 84 F CA 0.267 58.279 58.000 0.019 0.000 1.280 84 F CB 0.762 39.769 39.000 0.011 0.000 1.060 84 F HN 0.412 nan 8.300 nan 0.000 0.608 85 G N 0.965 109.876 108.800 0.185 0.000 2.640 85 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 85 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 85 G C 0.490 175.438 174.900 0.081 0.000 1.222 85 G CA -0.037 45.122 45.100 0.100 0.000 0.729 85 G HN 0.741 nan 8.290 nan 0.000 0.516 86 G N -1.232 107.626 108.800 0.097 0.000 2.911 86 G HA2 0.768 4.728 3.960 -0.000 0.000 0.299 86 G HA3 0.768 4.728 3.960 -0.000 0.000 0.299 86 G C -1.909 173.041 174.900 0.082 0.000 1.283 86 G CA 0.054 45.192 45.100 0.063 0.000 0.805 86 G HN 1.238 nan 8.290 nan 0.000 0.548 87 L N -0.660 120.577 121.223 0.023 0.000 2.434 87 L HA 0.622 4.962 4.340 -0.000 0.000 0.260 87 L C -0.362 176.430 176.870 -0.131 0.000 0.983 87 L CA -0.567 54.272 54.840 -0.002 0.000 0.820 87 L CB 2.306 44.420 42.059 0.092 0.000 1.361 87 L HN 0.588 nan 8.230 nan 0.000 0.410 88 D N 1.515 121.738 120.400 -0.295 0.000 2.615 88 D HA 0.125 4.765 4.640 -0.000 0.000 0.259 88 D C -0.726 175.255 176.300 -0.532 0.000 0.999 88 D CA 1.091 54.737 54.000 -0.590 0.000 0.938 88 D CB 0.506 40.649 40.800 -1.094 0.000 1.121 88 D HN 0.406 nan 8.370 nan 0.000 0.487 89 Y N 0.283 120.588 120.300 0.008 0.000 2.462 89 Y HA 0.565 5.115 4.550 -0.000 0.000 0.346 89 Y C -0.463 175.468 175.900 0.052 0.000 0.976 89 Y CA -1.068 57.043 58.100 0.018 0.000 1.044 89 Y CB 2.548 41.007 38.460 -0.002 0.000 1.230 89 Y HN -0.231 nan 8.280 nan 0.000 0.455 90 L N 3.419 124.776 121.223 0.224 0.000 2.376 90 L HA 0.707 5.047 4.340 -0.000 0.000 0.275 90 L C -1.598 175.368 176.870 0.160 0.000 0.987 90 L CA -0.792 54.157 54.840 0.181 0.000 0.828 90 L CB 1.298 43.467 42.059 0.184 0.000 1.249 90 L HN 0.508 nan 8.230 nan 0.000 0.409 91 V N 4.199 124.198 119.914 0.142 0.000 2.350 91 V HA 0.270 4.390 4.120 -0.000 0.000 0.276 91 V C -0.144 176.039 176.094 0.147 0.000 1.028 91 V CA -0.539 61.834 62.300 0.121 0.000 0.860 91 V CB 1.040 32.910 31.823 0.077 0.000 0.990 91 V HN 0.645 nan 8.190 nan 0.000 0.453 92 H N 5.252 124.357 119.070 0.059 0.000 2.724 92 H HA 0.537 5.093 4.556 -0.000 0.000 0.278 92 H C 0.126 175.487 175.328 0.055 0.000 1.159 92 H CA -0.152 55.931 56.048 0.057 0.000 1.254 92 H CB 1.411 31.202 29.762 0.048 0.000 1.412 92 H HN 0.709 nan 8.280 nan 0.000 0.488 93 A N 7.070 129.778 122.820 -0.187 0.000 2.637 93 A HA 0.260 4.580 4.320 -0.000 0.000 0.293 93 A C 0.276 177.754 177.584 -0.176 0.000 1.216 93 A CA -0.441 51.527 52.037 -0.114 0.000 0.956 93 A CB -0.206 18.788 19.000 -0.009 0.000 1.174 93 A HN 0.581 nan 8.150 nan 0.000 0.525 94 I N 1.288 121.602 120.570 -0.427 0.000 2.371 94 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 94 I C 0.420 176.478 176.117 -0.099 0.000 1.028 94 I CA 0.038 61.185 61.300 -0.256 0.000 1.345 94 I CB 1.481 39.298 38.000 -0.305 0.000 1.407 94 I HN 0.276 nan 8.210 nan 0.000 0.501 95 A N 7.150 129.988 122.820 0.029 0.000 2.480 95 A HA 0.752 5.072 4.320 -0.000 0.000 0.289 95 A C -1.410 176.284 177.584 0.184 0.000 1.044 95 A CA -0.343 51.751 52.037 0.095 0.000 0.761 95 A CB 1.039 20.083 19.000 0.073 0.000 1.289 95 A HN 0.572 nan 8.150 nan 0.000 0.401 96 F N 1.814 121.767 119.950 0.006 0.000 2.628 96 F HA 0.756 5.283 4.527 -0.000 0.000 0.309 96 F C -0.716 175.084 175.800 -0.001 0.000 1.108 96 F CA 0.140 58.141 58.000 0.002 0.000 0.971 96 F CB 1.810 40.813 39.000 0.005 0.000 1.279 96 F HN 1.201 nan 8.300 nan 0.000 0.441 97 A N 5.505 127.711 122.820 -1.024 0.000 2.488 97 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 97 A C -3.090 173.820 177.584 -1.123 0.000 1.044 97 A CA -1.760 49.766 52.037 -0.852 0.000 0.693 97 A CB 1.378 20.160 19.000 -0.364 0.000 1.272 97 A HN 0.446 nan 8.150 nan 0.000 0.402 98 P HA 0.288 nan 4.420 nan 0.000 0.266 98 P C 1.433 178.606 177.300 -0.211 0.000 1.193 98 P CA 0.512 63.403 63.100 -0.349 0.000 0.770 98 P CB 0.509 32.165 31.700 -0.074 0.000 0.836 99 R N 2.204 122.649 120.500 -0.091 0.000 2.105 99 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 99 R C 2.216 178.493 176.300 -0.039 0.000 1.135 99 R CA 2.551 58.617 56.100 -0.057 0.000 0.967 99 R CB -2.174 28.122 30.300 -0.007 0.000 0.861 99 R HN 0.672 nan 8.270 nan 0.000 0.442 100 E N 0.256 120.445 120.200 -0.018 0.000 2.150 100 E HA 0.204 4.554 4.350 -0.000 0.000 0.193 100 E C 2.465 179.066 176.600 0.000 0.000 0.985 100 E CA 1.459 57.858 56.400 -0.002 0.000 0.814 100 E CB -0.702 29.005 29.700 0.012 0.000 0.752 100 E HN 0.889 nan 8.360 nan 0.000 0.466 101 A N -0.041 122.772 122.820 -0.011 0.000 1.929 101 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 101 A C 2.272 179.865 177.584 0.015 0.000 1.176 101 A CA 1.751 53.798 52.037 0.015 0.000 0.628 101 A CB -0.115 18.889 19.000 0.006 0.000 0.816 101 A HN 0.441 nan 8.150 nan 0.000 0.444 102 M N 0.107 119.686 119.600 -0.035 0.000 2.558 102 M HA 0.139 4.619 4.480 -0.000 0.000 0.255 102 M C -0.032 176.254 176.300 -0.024 0.000 1.113 102 M CA 0.508 55.782 55.300 -0.045 0.000 1.097 102 M CB -0.853 31.683 32.600 -0.106 0.000 1.426 102 M HN 0.354 nan 8.290 nan 0.000 0.488 103 E N 0.273 120.466 120.200 -0.012 0.000 2.174 103 E HA 0.497 4.847 4.350 -0.000 0.000 0.282 103 E C 0.580 177.190 176.600 0.017 0.000 0.992 103 E CA -0.027 56.373 56.400 -0.002 0.000 0.803 103 E CB 1.067 30.764 29.700 -0.005 0.000 1.090 103 E HN 0.369 nan 8.360 nan 0.000 0.396 104 G N 2.806 111.620 108.800 0.023 0.000 2.545 104 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 104 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 104 G C -0.723 174.212 174.900 0.058 0.000 1.314 104 G CA -0.828 44.292 45.100 0.034 0.000 0.906 104 G HN 0.508 nan 8.290 nan 0.000 0.563 105 R N -0.887 119.651 120.500 0.063 0.000 2.500 105 R HA 0.543 4.883 4.340 -0.000 0.000 0.277 105 R C 1.066 177.448 176.300 0.137 0.000 1.026 105 R CA -0.123 56.036 56.100 0.098 0.000 1.058 105 R CB 0.821 31.166 30.300 0.074 0.000 1.078 105 R HN 0.631 nan 8.270 nan 0.000 0.509 106 Y N 1.812 122.150 120.300 0.064 0.000 2.207 106 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 106 Y C 1.757 177.711 175.900 0.089 0.000 1.156 106 Y CA 1.497 59.653 58.100 0.093 0.000 1.182 106 Y CB 0.108 38.631 38.460 0.105 0.000 0.979 106 Y HN 0.657 nan 8.280 nan 0.000 0.521 107 I N 0.179 120.714 120.570 -0.058 0.000 2.756 107 I HA -0.243 3.927 4.170 -0.000 0.000 0.262 107 I C 0.658 176.688 176.117 -0.146 0.000 1.225 107 I CA 1.479 62.682 61.300 -0.162 0.000 1.472 107 I CB -0.208 37.771 38.000 -0.035 0.000 1.094 107 I HN 0.247 nan 8.210 nan 0.000 0.454 108 D N 0.636 120.988 120.400 -0.079 0.000 2.342 108 D HA 0.073 4.713 4.640 -0.000 0.000 0.221 108 D C 0.375 176.647 176.300 -0.046 0.000 1.101 108 D CA 0.208 54.177 54.000 -0.052 0.000 0.837 108 D CB 0.076 40.868 40.800 -0.013 0.000 0.938 108 D HN 0.208 nan 8.370 nan 0.000 0.508 109 T N 1.554 116.063 114.554 -0.075 0.000 2.902 109 T HA 0.127 4.476 4.350 -0.000 0.000 0.301 109 T C 0.860 175.556 174.700 -0.006 0.000 1.012 109 T CA -0.104 61.999 62.100 0.005 0.000 1.151 109 T CB 0.996 69.924 68.868 0.100 0.000 0.946 109 T HN -0.032 nan 8.240 nan 0.000 0.542 110 R N 1.739 122.260 120.500 0.035 0.000 2.539 110 R HA 0.263 4.602 4.340 -0.000 0.000 0.275 110 R C 1.847 178.185 176.300 0.064 0.000 1.077 110 R CA -0.735 55.379 56.100 0.024 0.000 1.097 110 R CB 0.698 31.016 30.300 0.030 0.000 1.018 110 R HN 0.618 nan 8.270 nan 0.000 0.483 111 R N 1.591 122.102 120.500 0.019 0.000 2.112 111 R HA -0.315 4.025 4.340 -0.000 0.000 0.242 111 R C 1.913 178.291 176.300 0.130 0.000 1.137 111 R CA 2.264 58.384 56.100 0.032 0.000 0.944 111 R CB -0.076 30.216 30.300 -0.013 0.000 0.857 111 R HN 0.658 nan 8.270 nan 0.000 0.435 112 Q N -0.423 119.437 119.800 0.100 0.000 2.172 112 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 112 Q C 1.128 177.210 176.000 0.138 0.000 0.964 112 Q CA 1.642 57.511 55.803 0.111 0.000 0.855 112 Q CB 0.138 28.922 28.738 0.076 0.000 0.918 112 Q HN 0.405 nan 8.270 nan 0.000 0.444 113 D N -0.370 120.110 120.400 0.133 0.000 2.097 113 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 113 D C 1.238 177.629 176.300 0.151 0.000 0.984 113 D CA 0.857 54.927 54.000 0.117 0.000 0.826 113 D CB -0.529 40.322 40.800 0.086 0.000 0.973 113 D HN 0.378 nan 8.370 nan 0.000 0.460 114 W N 1.376 122.687 121.300 0.018 0.000 2.335 114 W HA -0.148 4.512 4.660 -0.000 0.000 0.311 114 W C 2.096 178.646 176.519 0.052 0.000 1.213 114 W CA 1.244 58.611 57.345 0.037 0.000 1.274 114 W CB -0.301 29.169 29.460 0.016 0.000 1.148 114 W HN -0.074 nan 8.180 nan 0.000 0.498 115 L N -0.285 121.189 121.223 0.418 0.000 2.093 115 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 115 L C 2.376 179.310 176.870 0.108 0.000 1.085 115 L CA 0.725 55.737 54.840 0.287 0.000 0.755 115 L CB -1.063 41.152 42.059 0.260 0.000 0.904 115 L HN 0.083 nan 8.230 nan 0.000 0.435 116 L N 0.095 121.387 121.223 0.115 0.000 2.056 116 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 116 L C 2.653 179.587 176.870 0.106 0.000 1.078 116 L CA 1.955 56.871 54.840 0.126 0.000 0.749 116 L CB -0.737 41.427 42.059 0.175 0.000 0.901 116 L HN 0.151 nan 8.230 nan 0.000 0.433 117 A N -0.674 122.148 122.820 0.004 0.000 1.883 117 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 117 A C 2.221 179.753 177.584 -0.087 0.000 1.186 117 A CA 2.189 54.180 52.037 -0.078 0.000 0.624 117 A CB -0.962 17.921 19.000 -0.194 0.000 0.822 117 A HN 0.439 nan 8.150 nan 0.000 0.444 118 L N -0.615 120.487 121.223 -0.202 0.000 2.093 118 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 118 L C 2.501 179.378 176.870 0.012 0.000 1.085 118 L CA 1.945 56.680 54.840 -0.175 0.000 0.755 118 L CB -0.381 41.459 42.059 -0.365 0.000 0.904 118 L HN 0.582 nan 8.230 nan 0.000 0.435 119 E N -0.452 119.784 120.200 0.060 0.000 2.031 119 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 119 E C 2.178 178.894 176.600 0.194 0.000 0.994 119 E CA 1.650 58.137 56.400 0.145 0.000 0.800 119 E CB 0.091 29.860 29.700 0.115 0.000 0.752 119 E HN 0.265 nan 8.360 nan 0.000 0.447 120 V N 0.292 120.310 119.914 0.173 0.000 2.379 120 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 120 V C 2.209 178.414 176.094 0.185 0.000 1.044 120 V CA 1.822 64.234 62.300 0.186 0.000 1.036 120 V CB -0.065 31.904 31.823 0.243 0.000 0.664 120 V HN 0.200 nan 8.190 nan 0.000 0.453 121 S N -0.570 115.224 115.700 0.156 0.000 2.458 121 S HA 0.231 4.701 4.470 -0.000 0.000 0.223 121 S C 1.818 176.521 174.600 0.172 0.000 1.019 121 S CA 0.966 59.257 58.200 0.152 0.000 0.937 121 S CB 0.308 63.560 63.200 0.087 0.000 0.788 121 S HN 0.617 nan 8.310 nan 0.000 0.511 122 A N -0.125 122.767 122.820 0.119 0.000 2.016 122 A HA 0.316 4.636 4.320 -0.000 0.000 0.202 122 A C 1.680 179.307 177.584 0.070 0.000 1.632 122 A CA 0.038 52.121 52.037 0.076 0.000 0.891 122 A CB -0.995 18.029 19.000 0.039 0.000 1.103 122 A HN 0.376 nan 8.150 nan 0.000 0.547 123 Y N 2.622 122.932 120.300 0.017 0.000 2.256 123 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 123 Y C 2.711 178.627 175.900 0.026 0.000 1.155 123 Y CA 1.809 59.917 58.100 0.013 0.000 1.203 123 Y CB -0.231 38.242 38.460 0.022 0.000 0.980 123 Y HN 0.411 nan 8.280 nan 0.000 0.530 124 S N -0.404 115.300 115.700 0.006 0.000 2.419 124 S HA -0.231 4.239 4.470 -0.000 0.000 0.235 124 S C 1.969 176.507 174.600 -0.103 0.000 1.019 124 S CA 1.333 59.537 58.200 0.007 0.000 0.982 124 S CB -1.039 62.300 63.200 0.232 0.000 0.789 124 S HN 0.475 nan 8.310 nan 0.000 0.490 125 L N 1.798 122.860 121.223 -0.268 0.000 2.056 125 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 125 L C 2.449 179.126 176.870 -0.320 0.000 1.078 125 L CA 1.405 55.952 54.840 -0.489 0.000 0.749 125 L CB -0.654 41.029 42.059 -0.626 0.000 0.901 125 L HN 0.232 nan 8.230 nan 0.000 0.433 126 V N 0.121 119.813 119.914 -0.370 0.000 2.295 126 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 126 V C 2.810 178.656 176.094 -0.412 0.000 1.049 126 V CA 1.613 63.695 62.300 -0.363 0.000 1.024 126 V CB -1.558 30.036 31.823 -0.382 0.000 0.648 126 V HN 0.584 nan 8.190 nan 0.000 0.447 127 A N 0.636 123.084 122.820 -0.621 0.000 1.902 127 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 127 A C 2.368 179.809 177.584 -0.238 0.000 1.181 127 A CA 2.278 54.069 52.037 -0.410 0.000 0.623 127 A CB -0.709 18.076 19.000 -0.359 0.000 0.818 127 A HN 0.694 nan 8.150 nan 0.000 0.443 128 V N -3.253 116.568 119.914 -0.156 0.000 2.951 128 V HA 0.224 4.344 4.120 -0.000 0.000 0.255 128 V C 2.340 178.321 176.094 -0.188 0.000 1.088 128 V CA 1.402 63.661 62.300 -0.067 0.000 1.109 128 V CB -0.914 31.042 31.823 0.221 0.000 0.724 128 V HN 0.465 nan 8.190 nan 0.000 0.471 129 A N 0.791 123.511 122.820 -0.168 0.000 1.929 129 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 129 A C 2.484 179.951 177.584 -0.195 0.000 1.176 129 A CA 1.635 53.586 52.037 -0.144 0.000 0.628 129 A CB -0.602 18.329 19.000 -0.116 0.000 0.816 129 A HN 0.547 nan 8.150 nan 0.000 0.444 130 R N -0.378 119.988 120.500 -0.223 0.000 2.075 130 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 130 R C 2.230 178.356 176.300 -0.290 0.000 1.126 130 R CA 1.491 57.468 56.100 -0.204 0.000 0.963 130 R CB -0.173 30.030 30.300 -0.160 0.000 0.858 130 R HN 0.492 nan 8.270 nan 0.000 0.435 131 R N -0.549 119.654 120.500 -0.496 0.000 2.153 131 R HA 0.059 4.399 4.340 -0.000 0.000 0.218 131 R C 2.125 177.910 176.300 -0.858 0.000 1.072 131 R CA 0.951 56.594 56.100 -0.763 0.000 0.990 131 R CB -0.003 29.590 30.300 -1.178 0.000 0.889 131 R HN 0.206 nan 8.270 nan 0.000 0.452 132 A N 1.004 123.400 122.820 -0.706 0.000 2.016 132 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 132 A C 1.955 179.488 177.584 -0.084 0.000 1.162 132 A CA 0.869 52.800 52.037 -0.177 0.000 0.662 132 A CB -0.248 18.795 19.000 0.071 0.000 0.812 132 A HN 0.353 nan 8.150 nan 0.000 0.450 133 E N 0.262 120.384 120.200 -0.130 0.000 2.065 133 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 133 E C -0.813 175.751 176.600 -0.059 0.000 1.016 133 E CA 1.933 58.283 56.400 -0.083 0.000 0.818 133 E CB -0.659 28.986 29.700 -0.093 0.000 0.749 133 E HN 0.467 nan 8.360 nan 0.000 0.453 134 P HA -0.074 nan 4.420 nan 0.000 0.226 134 P C 1.051 178.342 177.300 -0.014 0.000 1.153 134 P CA 0.932 64.008 63.100 -0.040 0.000 0.777 134 P CB 0.019 31.693 31.700 -0.044 0.000 0.794 135 L N -1.971 119.256 121.223 0.007 0.000 2.375 135 L HA 0.094 4.433 4.340 -0.000 0.000 0.215 135 L C 1.069 177.952 176.870 0.021 0.000 1.108 135 L CA 0.011 54.874 54.840 0.040 0.000 0.830 135 L CB -0.406 41.719 42.059 0.110 0.000 0.959 135 L HN -0.048 nan 8.230 nan 0.000 0.457 136 L N 1.164 122.391 121.223 0.005 0.000 2.410 136 L HA 0.134 4.473 4.340 -0.000 0.000 0.273 136 L C 0.417 177.267 176.870 -0.034 0.000 1.152 136 L CA 0.101 54.932 54.840 -0.015 0.000 0.855 136 L CB 0.546 42.599 42.059 -0.010 0.000 1.129 136 L HN 0.147 nan 8.230 nan 0.000 0.463 137 R N 1.605 122.070 120.500 -0.058 0.000 2.549 137 R HA 0.449 4.789 4.340 -0.000 0.000 0.267 137 R C 0.090 176.358 176.300 -0.054 0.000 1.045 137 R CA -0.565 55.500 56.100 -0.059 0.000 1.115 137 R CB 0.396 30.649 30.300 -0.079 0.000 1.121 137 R HN 0.646 nan 8.270 nan 0.000 0.543 138 E N 0.315 120.489 120.200 -0.043 0.000 2.452 138 E HA 0.237 4.587 4.350 -0.000 0.000 0.261 138 E C 1.139 177.719 176.600 -0.033 0.000 0.987 138 E CA 0.377 56.756 56.400 -0.034 0.000 0.926 138 E CB -0.341 29.343 29.700 -0.028 0.000 0.934 138 E HN 0.821 nan 8.360 nan 0.000 0.452 139 G N 1.195 109.983 108.800 -0.020 0.000 2.179 139 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.260 139 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.260 139 G C 0.938 175.849 174.900 0.019 0.000 0.977 139 G CA 0.683 45.782 45.100 -0.002 0.000 0.641 139 G HN 1.709 nan 8.290 nan 0.000 0.533 140 G N -0.448 108.345 108.800 -0.012 0.000 2.606 140 G HA2 0.697 4.657 3.960 -0.000 0.000 0.252 140 G HA3 0.697 4.657 3.960 -0.000 0.000 0.252 140 G C 0.371 175.313 174.900 0.070 0.000 1.206 140 G CA 0.218 45.313 45.100 -0.009 0.000 0.861 140 G HN 1.491 nan 8.290 nan 0.000 0.561 141 G N -1.112 107.774 108.800 0.143 0.000 2.720 141 G HA2 0.533 4.493 3.960 -0.000 0.000 0.295 141 G HA3 0.533 4.493 3.960 -0.000 0.000 0.295 141 G C -1.281 173.700 174.900 0.134 0.000 1.437 141 G CA -0.757 44.423 45.100 0.133 0.000 0.886 141 G HN 0.651 nan 8.290 nan 0.000 0.509 142 I N 0.892 121.509 120.570 0.078 0.000 2.465 142 I HA 0.585 4.755 4.170 -0.000 0.000 0.291 142 I C -0.562 175.587 176.117 0.053 0.000 1.014 142 I CA -1.250 60.096 61.300 0.076 0.000 1.093 142 I CB 2.093 40.123 38.000 0.049 0.000 1.267 142 I HN 0.308 nan 8.210 nan 0.000 0.431 143 V N 5.165 125.118 119.914 0.066 0.000 2.735 143 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 143 V C -0.486 175.663 176.094 0.091 0.000 1.061 143 V CA 0.016 62.347 62.300 0.052 0.000 0.913 143 V CB 2.409 34.247 31.823 0.025 0.000 1.005 143 V HN 0.873 nan 8.190 nan 0.000 0.428 144 T N 5.375 119.979 114.554 0.084 0.000 2.864 144 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 144 T C -1.360 173.398 174.700 0.098 0.000 1.082 144 T CA -0.536 61.651 62.100 0.146 0.000 1.009 144 T CB 1.500 70.473 68.868 0.175 0.000 1.234 144 T HN 0.569 nan 8.240 nan 0.000 0.526 145 L N 1.812 123.107 121.223 0.120 0.000 2.329 145 L HA 0.746 5.086 4.340 -0.000 0.000 0.279 145 L C 0.176 177.092 176.870 0.077 0.000 1.014 145 L CA -0.588 54.297 54.840 0.076 0.000 0.814 145 L CB 2.143 44.245 42.059 0.073 0.000 1.257 145 L HN 0.705 nan 8.230 nan 0.000 0.424 146 T N 0.569 115.150 114.554 0.044 0.000 2.754 146 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 146 T C -1.987 172.768 174.700 0.093 0.000 1.205 146 T CA -0.329 61.801 62.100 0.049 0.000 1.009 146 T CB 1.510 70.370 68.868 -0.013 0.000 1.368 146 T HN 0.393 nan 8.240 nan 0.000 0.509 147 Y N 0.587 120.843 120.300 -0.074 0.000 2.581 147 Y HA 0.464 5.014 4.550 -0.000 0.000 0.345 147 Y C 0.420 176.299 175.900 -0.034 0.000 1.036 147 Y CA -1.247 56.812 58.100 -0.068 0.000 1.042 147 Y CB 1.346 39.746 38.460 -0.100 0.000 1.289 147 Y HN 0.750 nan 8.280 nan 0.000 0.471 148 Y N 3.102 122.876 120.300 -0.876 0.000 2.283 148 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 148 Y C 1.924 177.606 175.900 -0.363 0.000 1.176 148 Y CA 2.245 60.022 58.100 -0.538 0.000 1.229 148 Y CB -0.669 37.409 38.460 -0.636 0.000 0.975 148 Y HN 0.686 nan 8.280 nan 0.000 0.537 149 A N -0.568 121.961 122.820 -0.485 0.000 2.131 149 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 149 A C 2.442 179.862 177.584 -0.273 0.000 1.158 149 A CA 1.753 53.563 52.037 -0.379 0.000 0.665 149 A CB -1.163 17.549 19.000 -0.480 0.000 0.795 149 A HN 0.622 nan 8.150 nan 0.000 0.460 150 S N -0.983 114.597 115.700 -0.200 0.000 2.382 150 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 150 S C 1.749 176.277 174.600 -0.119 0.000 1.027 150 S CA 1.625 59.752 58.200 -0.120 0.000 0.991 150 S CB -0.462 62.700 63.200 -0.063 0.000 0.823 150 S HN 0.819 nan 8.310 nan 0.000 0.469 151 E N 1.189 121.295 120.200 -0.157 0.000 2.251 151 E HA 0.279 4.629 4.350 -0.000 0.000 0.194 151 E C 0.802 177.276 176.600 -0.209 0.000 0.964 151 E CA 0.430 56.757 56.400 -0.123 0.000 0.868 151 E CB -0.054 29.635 29.700 -0.019 0.000 0.828 151 E HN 0.418 nan 8.360 nan 0.000 0.481 152 K N -0.046 120.104 120.400 -0.417 0.000 2.375 152 K HA 0.559 4.879 4.320 -0.000 0.000 0.249 152 K C -0.754 175.659 176.600 -0.311 0.000 0.942 152 K CA -1.029 55.018 56.287 -0.400 0.000 0.806 152 K CB 2.257 34.384 32.500 -0.622 0.000 1.227 152 K HN 0.095 nan 8.250 nan 0.000 0.430 153 V N 2.510 122.327 119.914 -0.163 0.000 2.421 153 V HA 0.063 4.182 4.120 -0.000 0.000 0.271 153 V C 0.042 176.115 176.094 -0.034 0.000 1.031 153 V CA -0.409 61.841 62.300 -0.085 0.000 1.032 153 V CB 0.494 32.298 31.823 -0.031 0.000 1.009 153 V HN 0.324 nan 8.190 nan 0.000 0.477 154 V N 8.590 128.504 119.914 -0.000 0.000 2.313 154 V HA 0.319 4.439 4.120 -0.000 0.000 0.278 154 V C -2.083 174.122 176.094 0.185 0.000 1.017 154 V CA -1.843 60.535 62.300 0.131 0.000 0.823 154 V CB 1.434 33.381 31.823 0.208 0.000 1.010 154 V HN 0.731 nan 8.190 nan 0.000 0.443 155 P HA 0.327 nan 4.420 nan 0.000 0.269 155 P C 0.612 177.999 177.300 0.144 0.000 1.209 155 P CA 0.757 63.934 63.100 0.130 0.000 0.776 155 P CB 0.456 32.217 31.700 0.102 0.000 0.876 156 K N -0.053 120.413 120.400 0.110 0.000 3.553 156 K HA -0.286 4.034 4.320 -0.000 0.000 0.303 156 K C 1.214 177.823 176.600 0.014 0.000 1.327 156 K CA 1.924 58.244 56.287 0.055 0.000 0.983 156 K CB -3.333 29.181 32.500 0.023 0.000 1.275 156 K HN 0.608 nan 8.250 nan 0.000 0.453 157 Y N 0.936 121.252 120.300 0.026 0.000 2.448 157 Y HA 0.025 4.575 4.550 -0.000 0.000 0.289 157 Y C 1.709 177.606 175.900 -0.005 0.000 1.114 157 Y CA 1.171 59.277 58.100 0.010 0.000 1.235 157 Y CB 0.371 38.852 38.460 0.036 0.000 1.045 157 Y HN 0.668 nan 8.280 nan 0.000 0.554 158 N N -0.853 117.939 118.700 0.153 0.000 1.149 158 N HA -0.356 4.384 4.740 -0.000 0.000 0.118 158 N C 1.163 176.702 175.510 0.048 0.000 0.756 158 N CA 1.647 54.778 53.050 0.134 0.000 0.861 158 N CB -1.419 37.183 38.487 0.193 0.000 1.099 158 N HN 0.193 nan 8.380 nan 0.000 0.597 159 V N 0.772 120.793 119.914 0.178 0.000 2.720 159 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 159 V C 2.260 178.328 176.094 -0.042 0.000 1.082 159 V CA 1.837 64.197 62.300 0.100 0.000 1.101 159 V CB -0.383 31.488 31.823 0.079 0.000 0.693 159 V HN 0.391 nan 8.190 nan 0.000 0.479 160 M N -0.072 119.543 119.600 0.026 0.000 2.213 160 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 160 M C 2.354 178.701 176.300 0.077 0.000 1.062 160 M CA 1.968 57.311 55.300 0.071 0.000 1.105 160 M CB -1.586 31.120 32.600 0.176 0.000 1.385 160 M HN 0.500 nan 8.290 nan 0.000 0.417 161 A N 0.520 123.378 122.820 0.063 0.000 1.902 161 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 161 A C 2.028 179.563 177.584 -0.081 0.000 1.181 161 A CA 1.219 53.229 52.037 -0.045 0.000 0.623 161 A CB -0.548 18.395 19.000 -0.095 0.000 0.818 161 A HN 0.387 nan 8.150 nan 0.000 0.443 162 I N 0.034 120.535 120.570 -0.116 0.000 2.202 162 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 162 I C 2.932 179.001 176.117 -0.080 0.000 1.091 162 I CA 1.395 62.643 61.300 -0.087 0.000 1.368 162 I CB -1.831 36.142 38.000 -0.046 0.000 1.058 162 I HN 0.336 nan 8.210 nan 0.000 0.410 163 A N 1.105 123.855 122.820 -0.118 0.000 1.908 163 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 163 A C 2.261 179.829 177.584 -0.027 0.000 1.181 163 A CA 1.561 53.539 52.037 -0.098 0.000 0.627 163 A CB -0.419 18.525 19.000 -0.094 0.000 0.818 163 A HN 0.224 nan 8.150 nan 0.000 0.445 164 K N -0.068 120.328 120.400 -0.007 0.000 2.147 164 K HA -0.004 4.315 4.320 -0.000 0.000 0.205 164 K C 2.178 178.776 176.600 -0.002 0.000 1.049 164 K CA 1.301 57.594 56.287 0.011 0.000 0.936 164 K CB -0.846 31.664 32.500 0.017 0.000 0.722 164 K HN 0.479 nan 8.250 nan 0.000 0.446 165 A N 1.218 124.029 122.820 -0.014 0.000 1.898 165 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 165 A C 2.379 179.969 177.584 0.011 0.000 1.181 165 A CA 1.843 53.878 52.037 -0.004 0.000 0.620 165 A CB -0.513 18.482 19.000 -0.008 0.000 0.819 165 A HN 0.269 nan 8.150 nan 0.000 0.442 166 A N -0.655 122.169 122.820 0.006 0.000 1.969 166 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 166 A C 2.090 179.681 177.584 0.011 0.000 1.169 166 A CA 1.609 53.653 52.037 0.012 0.000 0.635 166 A CB -0.506 18.497 19.000 0.004 0.000 0.810 166 A HN 0.589 nan 8.150 nan 0.000 0.445 167 L N 0.130 121.359 121.223 0.010 0.000 2.027 167 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 167 L C 2.156 179.032 176.870 0.010 0.000 1.074 167 L CA 2.336 57.181 54.840 0.008 0.000 0.745 167 L CB -0.602 41.475 42.059 0.029 0.000 0.898 167 L HN 0.508 nan 8.230 nan 0.000 0.433 168 E N -0.566 119.644 120.200 0.018 0.000 2.106 168 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 168 E C 2.155 178.787 176.600 0.053 0.000 0.984 168 E CA 0.975 57.389 56.400 0.024 0.000 0.806 168 E CB -0.285 29.425 29.700 0.017 0.000 0.750 168 E HN 0.630 nan 8.360 nan 0.000 0.458 169 A N 0.958 123.814 122.820 0.061 0.000 1.930 169 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 169 A C 2.316 179.986 177.584 0.142 0.000 1.175 169 A CA 1.410 53.512 52.037 0.108 0.000 0.627 169 A CB -0.334 18.707 19.000 0.068 0.000 0.815 169 A HN 0.092 nan 8.150 nan 0.000 0.443 170 S N -0.436 115.305 115.700 0.068 0.000 2.368 170 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 170 S C 1.893 176.545 174.600 0.085 0.000 1.030 170 S CA 1.320 59.556 58.200 0.060 0.000 0.999 170 S CB -0.446 62.752 63.200 -0.004 0.000 0.844 170 S HN 0.342 nan 8.310 nan 0.000 0.459 171 V N 2.083 122.029 119.914 0.053 0.000 2.324 171 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 171 V C 2.498 178.639 176.094 0.078 0.000 1.060 171 V CA 1.783 64.109 62.300 0.043 0.000 1.042 171 V CB -0.601 31.236 31.823 0.023 0.000 0.650 171 V HN 0.395 nan 8.190 nan 0.000 0.450 172 R N -1.524 119.044 120.500 0.112 0.000 2.070 172 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 172 R C 2.328 178.688 176.300 0.101 0.000 1.137 172 R CA 1.984 58.140 56.100 0.095 0.000 0.945 172 R CB -0.489 29.867 30.300 0.092 0.000 0.845 172 R HN 0.493 nan 8.270 nan 0.000 0.430 173 Y N 0.989 121.328 120.300 0.065 0.000 2.242 173 Y HA -0.136 4.413 4.550 -0.000 0.000 0.291 173 Y C 2.203 178.177 175.900 0.123 0.000 1.137 173 Y CA 1.152 59.320 58.100 0.114 0.000 1.181 173 Y CB -0.220 38.289 38.460 0.083 0.000 0.989 173 Y HN 0.008 nan 8.280 nan 0.000 0.527 174 L N -1.290 120.049 121.223 0.194 0.000 2.141 174 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 174 L C 2.594 179.494 176.870 0.051 0.000 1.094 174 L CA 0.965 55.857 54.840 0.088 0.000 0.763 174 L CB -0.766 41.313 42.059 0.034 0.000 0.908 174 L HN 0.207 nan 8.230 nan 0.000 0.437 175 A N -0.497 122.361 122.820 0.064 0.000 1.930 175 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 175 A C 2.178 179.792 177.584 0.050 0.000 1.175 175 A CA 1.435 53.497 52.037 0.041 0.000 0.627 175 A CB -0.748 18.277 19.000 0.042 0.000 0.815 175 A HN 0.496 nan 8.150 nan 0.000 0.443 176 Y N 0.850 121.119 120.300 -0.051 0.000 2.200 176 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 176 Y C 2.074 177.950 175.900 -0.039 0.000 1.137 176 Y CA 2.105 60.163 58.100 -0.070 0.000 1.163 176 Y CB -0.314 38.060 38.460 -0.144 0.000 0.988 176 Y HN 0.454 nan 8.280 nan 0.000 0.518 177 E N -0.020 120.021 120.200 -0.265 0.000 2.112 177 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 177 E C 1.953 178.423 176.600 -0.216 0.000 0.979 177 E CA 1.184 57.380 56.400 -0.339 0.000 0.814 177 E CB -0.071 29.564 29.700 -0.108 0.000 0.762 177 E HN 0.479 nan 8.360 nan 0.000 0.460 178 L N 0.076 121.226 121.223 -0.122 0.000 2.567 178 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 178 L C 2.293 179.115 176.870 -0.081 0.000 1.119 178 L CA 0.139 54.926 54.840 -0.087 0.000 0.871 178 L CB -0.153 41.875 42.059 -0.052 0.000 1.036 178 L HN 0.178 nan 8.230 nan 0.000 0.459 179 G N 1.793 110.538 108.800 -0.092 0.000 2.459 179 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 179 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 179 G C -0.565 174.295 174.900 -0.067 0.000 1.183 179 G CA 0.680 45.741 45.100 -0.065 0.000 0.776 179 G HN 0.307 nan 8.290 nan 0.000 0.552 180 P HA 0.025 nan 4.420 nan 0.000 0.218 180 P C 1.656 178.922 177.300 -0.057 0.000 1.146 180 P CA 2.328 65.383 63.100 -0.075 0.000 0.813 180 P CB -0.131 31.510 31.700 -0.099 0.000 0.778 181 K N -0.512 119.851 120.400 -0.061 0.000 2.476 181 K HA 0.423 4.743 4.320 -0.000 0.000 0.196 181 K C 1.312 177.889 176.600 -0.038 0.000 1.025 181 K CA 0.573 56.832 56.287 -0.047 0.000 1.138 181 K CB -1.411 31.059 32.500 -0.050 0.000 0.860 181 K HN 0.258 nan 8.250 nan 0.000 0.515 182 G N -0.583 108.196 108.800 -0.035 0.000 2.143 182 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.248 182 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.248 182 G C 0.130 175.017 174.900 -0.022 0.000 0.991 182 G CA 0.216 45.300 45.100 -0.026 0.000 0.689 182 G HN 0.744 nan 8.290 nan 0.000 0.522 183 V N 0.843 120.742 119.914 -0.024 0.000 2.427 183 V HA 0.609 4.729 4.120 -0.000 0.000 0.286 183 V C 0.775 176.863 176.094 -0.010 0.000 1.034 183 V CA -0.703 61.589 62.300 -0.014 0.000 0.893 183 V CB 1.477 33.289 31.823 -0.018 0.000 0.982 183 V HN 0.389 nan 8.190 nan 0.000 0.452 184 R N 2.869 123.370 120.500 0.002 0.000 2.604 184 R HA 0.817 5.157 4.340 -0.000 0.000 0.287 184 R C -1.437 174.868 176.300 0.007 0.000 0.970 184 R CA -0.706 55.394 56.100 -0.001 0.000 0.946 184 R CB 2.164 32.457 30.300 -0.011 0.000 1.127 184 R HN 0.515 nan 8.270 nan 0.000 0.473 185 V N 2.710 122.627 119.914 0.006 0.000 2.577 185 V HA 0.443 4.563 4.120 -0.000 0.000 0.303 185 V C -0.524 175.576 176.094 0.010 0.000 1.042 185 V CA -0.934 61.372 62.300 0.010 0.000 0.872 185 V CB 1.766 33.595 31.823 0.010 0.000 0.998 185 V HN 0.788 nan 8.190 nan 0.000 0.423 186 N N 1.846 120.552 118.700 0.009 0.000 2.525 186 N HA 0.847 5.587 4.740 -0.000 0.000 0.270 186 N C -0.962 174.553 175.510 0.008 0.000 1.321 186 N CA -0.453 52.601 53.050 0.007 0.000 0.797 186 N CB 2.744 41.232 38.487 0.002 0.000 1.529 186 N HN 0.822 nan 8.380 nan 0.000 0.491 187 A N 0.720 123.539 122.820 -0.002 0.000 2.386 187 A HA 0.712 5.032 4.320 -0.000 0.000 0.311 187 A C -0.798 176.761 177.584 -0.042 0.000 1.068 187 A CA -0.565 51.465 52.037 -0.013 0.000 0.743 187 A CB 0.800 19.785 19.000 -0.024 0.000 1.258 187 A HN 0.578 nan 8.150 nan 0.000 0.429 188 I N 1.830 122.378 120.570 -0.036 0.000 2.312 188 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 188 I C 0.558 176.603 176.117 -0.120 0.000 1.008 188 I CA -0.174 61.089 61.300 -0.060 0.000 1.226 188 I CB 1.821 39.816 38.000 -0.007 0.000 1.371 188 I HN 0.550 nan 8.210 nan 0.000 0.468 189 S N 6.097 121.625 115.700 -0.286 0.000 2.473 189 S HA 0.543 5.013 4.470 -0.000 0.000 0.312 189 S C 0.125 174.617 174.600 -0.180 0.000 1.087 189 S CA -0.623 57.339 58.200 -0.396 0.000 1.077 189 S CB -0.037 62.477 63.200 -1.144 0.000 1.065 189 S HN 0.643 nan 8.310 nan 0.000 0.510 190 A N 4.078 126.906 122.820 0.013 0.000 2.327 190 A HA 0.727 5.047 4.320 -0.000 0.000 0.283 190 A C 0.892 178.620 177.584 0.240 0.000 1.127 190 A CA -0.305 51.792 52.037 0.100 0.000 0.810 190 A CB 0.361 19.419 19.000 0.096 0.000 1.066 190 A HN 0.841 nan 8.150 nan 0.000 0.492 191 G N 1.585 110.503 108.800 0.197 0.000 2.651 191 G HA2 0.480 4.440 3.960 -0.000 0.000 0.260 191 G HA3 0.480 4.440 3.960 -0.000 0.000 0.260 191 G C -1.939 173.074 174.900 0.187 0.000 1.216 191 G CA -0.882 44.368 45.100 0.251 0.000 0.913 191 G HN 0.641 nan 8.290 nan 0.000 0.535 209 D N 0.848 121.370 120.400 0.204 0.000 2.234 209 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 209 D C 1.906 178.231 176.300 0.042 0.000 0.962 209 D CA 1.685 55.757 54.000 0.119 0.000 0.855 209 D CB -0.643 40.234 40.800 0.129 0.000 0.951 209 D HN 0.536 nan 8.370 nan 0.000 0.500 210 R N -0.036 120.489 120.500 0.041 0.000 2.115 210 R HA 0.462 4.802 4.340 -0.000 0.000 0.226 210 R C 2.815 179.125 176.300 0.017 0.000 1.100 210 R CA 1.588 57.717 56.100 0.049 0.000 0.980 210 R CB -1.603 28.744 30.300 0.079 0.000 0.875 210 R HN 0.901 nan 8.270 nan 0.000 0.445 211 V N -0.188 119.651 119.914 -0.125 0.000 2.379 211 V HA 0.240 4.360 4.120 -0.000 0.000 0.245 211 V C 2.733 178.772 176.094 -0.092 0.000 1.044 211 V CA 2.451 64.592 62.300 -0.265 0.000 1.036 211 V CB -1.140 30.398 31.823 -0.475 0.000 0.664 211 V HN 0.607 nan 8.190 nan 0.000 0.453 212 A N -0.508 122.237 122.820 -0.125 0.000 2.019 212 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 212 A C 2.238 179.818 177.584 -0.006 0.000 1.164 212 A CA 2.628 54.618 52.037 -0.078 0.000 0.644 212 A CB -0.600 18.339 19.000 -0.101 0.000 0.805 212 A HN 1.060 nan 8.150 nan 0.000 0.449 213 Q N -1.886 117.927 119.800 0.020 0.000 2.212 213 Q HA 0.153 4.493 4.340 -0.000 0.000 0.199 213 Q C 2.129 178.165 176.000 0.060 0.000 0.950 213 Q CA 2.104 57.930 55.803 0.039 0.000 0.863 213 Q CB -1.561 27.203 28.738 0.044 0.000 0.944 213 Q HN 0.808 nan 8.270 nan 0.000 0.465 214 T N -0.559 114.062 114.554 0.111 0.000 3.031 214 T HA 0.643 4.993 4.350 -0.000 0.000 0.254 214 T C 1.417 176.186 174.700 0.115 0.000 1.060 214 T CA 0.753 62.932 62.100 0.130 0.000 1.135 214 T CB -0.254 68.753 68.868 0.231 0.000 0.896 214 T HN 0.857 nan 8.240 nan 0.000 0.472 215 A N 2.003 124.931 122.820 0.180 0.000 2.498 215 A HA 0.478 4.798 4.320 -0.000 0.000 0.239 215 A C -0.969 176.638 177.584 0.039 0.000 1.068 215 A CA -0.890 51.227 52.037 0.133 0.000 0.766 215 A CB 0.191 19.272 19.000 0.135 0.000 1.003 215 A HN 0.163 nan 8.150 nan 0.000 0.497 216 P HA -0.182 nan 4.420 nan 0.000 0.217 216 P C 1.067 178.365 177.300 -0.004 0.000 1.151 216 P CA 1.245 64.337 63.100 -0.014 0.000 0.849 216 P CB 0.025 31.706 31.700 -0.032 0.000 0.787 217 L N -2.050 119.176 121.223 0.005 0.000 2.554 217 L HA 0.091 4.431 4.340 -0.000 0.000 0.226 217 L C 0.514 177.385 176.870 0.001 0.000 1.137 217 L CA 0.192 55.033 54.840 0.002 0.000 0.863 217 L CB -0.399 41.662 42.059 0.004 0.000 0.985 217 L HN -0.036 nan 8.230 nan 0.000 0.451 218 R N 1.171 121.674 120.500 0.005 0.000 3.641 218 R HA -0.177 4.163 4.340 -0.000 0.000 0.286 218 R C -0.148 176.146 176.300 -0.009 0.000 1.153 218 R CA 0.825 56.927 56.100 0.003 0.000 0.775 218 R CB -2.120 28.183 30.300 0.004 0.000 1.215 218 R HN 0.658 nan 8.270 nan 0.000 0.474 219 R N -2.058 118.428 120.500 -0.023 0.000 2.733 219 R HA 0.482 4.822 4.340 -0.000 0.000 0.272 219 R C -1.043 175.203 176.300 -0.090 0.000 1.029 219 R CA -1.023 55.048 56.100 -0.049 0.000 0.888 219 R CB 0.781 31.067 30.300 -0.024 0.000 1.251 219 R HN -0.074 nan 8.270 nan 0.000 0.464 220 N N -0.043 118.565 118.700 -0.153 0.000 2.463 220 N HA 0.365 5.105 4.740 -0.000 0.000 0.270 220 N C -0.063 175.402 175.510 -0.075 0.000 1.205 220 N CA -0.692 52.240 53.050 -0.197 0.000 0.974 220 N CB 0.847 39.077 38.487 -0.429 0.000 1.197 220 N HN 0.500 nan 8.380 nan 0.000 0.504 221 I N -2.297 118.248 120.570 -0.042 0.000 3.021 221 I HA 0.424 4.594 4.170 -0.000 0.000 0.303 221 I C 0.601 176.734 176.117 0.027 0.000 1.044 221 I CA -0.700 60.604 61.300 0.006 0.000 1.266 221 I CB 0.807 38.823 38.000 0.027 0.000 1.447 221 I HN 0.427 nan 8.210 nan 0.000 0.593 222 T N -0.056 114.521 114.554 0.038 0.000 2.948 222 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 222 T C 0.884 175.618 174.700 0.057 0.000 1.019 222 T CA -0.025 62.107 62.100 0.052 0.000 1.013 222 T CB 1.444 70.339 68.868 0.046 0.000 1.117 222 T HN 0.822 nan 8.240 nan 0.000 0.533 223 Q N -0.033 119.807 119.800 0.066 0.000 2.135 223 Q HA -0.002 4.338 4.340 -0.000 0.000 0.204 223 Q C 2.496 178.535 176.000 0.065 0.000 0.981 223 Q CA 2.705 58.552 55.803 0.073 0.000 0.856 223 Q CB -1.943 26.848 28.738 0.088 0.000 0.902 223 Q HN 1.099 nan 8.270 nan 0.000 0.425 224 E N 0.992 121.226 120.200 0.056 0.000 2.150 224 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 224 E C 1.807 178.427 176.600 0.033 0.000 0.985 224 E CA 1.252 57.678 56.400 0.043 0.000 0.814 224 E CB -0.454 29.269 29.700 0.038 0.000 0.752 224 E HN 0.897 nan 8.360 nan 0.000 0.466 225 E N -0.179 120.041 120.200 0.034 0.000 2.072 225 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 225 E C 2.295 178.914 176.600 0.032 0.000 0.985 225 E CA 1.172 57.588 56.400 0.027 0.000 0.801 225 E CB -0.032 29.683 29.700 0.026 0.000 0.750 225 E HN 0.413 nan 8.360 nan 0.000 0.452 226 V N 0.676 120.614 119.914 0.040 0.000 2.343 226 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 226 V C 2.345 178.461 176.094 0.036 0.000 1.051 226 V CA 1.921 64.246 62.300 0.042 0.000 1.036 226 V CB -1.042 30.812 31.823 0.051 0.000 0.654 226 V HN 0.411 nan 8.190 nan 0.000 0.451 227 G N 0.474 109.294 108.800 0.033 0.000 2.476 227 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 227 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 227 G C 1.440 176.349 174.900 0.014 0.000 1.164 227 G CA 1.097 46.207 45.100 0.017 0.000 0.768 227 G HN 0.518 nan 8.290 nan 0.000 0.560 228 N N 0.149 118.862 118.700 0.022 0.000 2.166 228 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 228 N C 2.042 177.591 175.510 0.065 0.000 1.019 228 N CA 0.901 53.968 53.050 0.029 0.000 0.856 228 N CB -0.348 38.147 38.487 0.014 0.000 0.993 228 N HN 0.291 nan 8.380 nan 0.000 0.426 229 L N 0.976 122.238 121.223 0.065 0.000 2.072 229 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 229 L C 2.080 179.023 176.870 0.121 0.000 1.079 229 L CA 1.596 56.506 54.840 0.118 0.000 0.752 229 L CB -1.144 40.964 42.059 0.081 0.000 0.906 229 L HN 0.109 nan 8.230 nan 0.000 0.436 230 G N -0.187 108.644 108.800 0.052 0.000 2.446 230 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 230 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 230 G C 1.589 176.466 174.900 -0.039 0.000 1.168 230 G CA 1.063 46.166 45.100 0.006 0.000 0.771 230 G HN 0.429 nan 8.290 nan 0.000 0.551 231 L N -0.098 121.110 121.223 -0.026 0.000 2.012 231 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 231 L C 2.505 179.351 176.870 -0.039 0.000 1.073 231 L CA 2.085 56.884 54.840 -0.068 0.000 0.748 231 L CB -0.784 41.259 42.059 -0.027 0.000 0.891 231 L HN 0.276 nan 8.230 nan 0.000 0.431 232 F N -0.439 119.464 119.950 -0.079 0.000 2.095 232 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 232 F C 2.080 177.844 175.800 -0.060 0.000 1.104 232 F CA 1.915 59.880 58.000 -0.058 0.000 1.232 232 F CB -0.204 38.776 39.000 -0.033 0.000 0.987 232 F HN 0.069 nan 8.300 nan 0.000 0.475 233 L N 0.091 121.166 121.223 -0.246 0.000 2.083 233 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 233 L C 2.320 179.012 176.870 -0.296 0.000 1.083 233 L CA 1.174 55.817 54.840 -0.330 0.000 0.752 233 L CB -0.617 41.386 42.059 -0.093 0.000 0.899 233 L HN 0.291 nan 8.230 nan 0.000 0.433 234 L N -0.964 120.095 121.223 -0.273 0.000 2.270 234 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 234 L C 1.641 178.322 176.870 -0.314 0.000 1.104 234 L CA -0.080 54.563 54.840 -0.328 0.000 0.804 234 L CB -0.311 41.385 42.059 -0.606 0.000 0.937 234 L HN 0.276 nan 8.230 nan 0.000 0.450 235 S N -0.462 115.060 115.700 -0.298 0.000 2.600 235 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 235 S C -1.726 172.793 174.600 -0.136 0.000 1.325 235 S CA -1.073 57.022 58.200 -0.174 0.000 1.002 235 S CB 0.573 63.701 63.200 -0.120 0.000 0.921 235 S HN -0.114 nan 8.310 nan 0.000 0.554 236 P HA 0.035 nan 4.420 nan 0.000 0.228 236 P C 1.057 178.318 177.300 -0.064 0.000 1.151 236 P CA 0.696 63.772 63.100 -0.039 0.000 0.770 236 P CB -0.121 31.580 31.700 0.001 0.000 0.786 237 L N -1.435 119.741 121.223 -0.078 0.000 2.275 237 L HA -0.052 4.288 4.340 -0.000 0.000 0.215 237 L C 1.717 178.493 176.870 -0.157 0.000 1.119 237 L CA 1.007 55.838 54.840 -0.014 0.000 0.790 237 L CB -0.638 41.526 42.059 0.177 0.000 0.919 237 L HN -0.035 nan 8.230 nan 0.000 0.443 238 A N -0.846 121.698 122.820 -0.459 0.000 2.713 238 A HA 0.155 4.475 4.320 -0.000 0.000 0.296 238 A C 1.808 179.257 177.584 -0.226 0.000 1.255 238 A CA 0.284 52.005 52.037 -0.527 0.000 0.955 238 A CB -0.208 18.178 19.000 -1.024 0.000 1.149 238 A HN 0.329 nan 8.150 nan 0.000 0.538 239 S N -1.312 114.314 115.700 -0.125 0.000 2.500 239 S HA -0.001 4.469 4.470 -0.000 0.000 0.239 239 S C 1.410 175.986 174.600 -0.041 0.000 0.989 239 S CA 1.211 59.371 58.200 -0.067 0.000 0.951 239 S CB -0.215 62.962 63.200 -0.037 0.000 0.759 239 S HN 0.688 nan 8.310 nan 0.000 0.523 240 G N 0.371 109.152 108.800 -0.031 0.000 3.277 240 G HA2 0.461 4.421 3.960 -0.000 0.000 0.243 240 G HA3 0.461 4.421 3.960 -0.000 0.000 0.243 240 G C 0.110 175.008 174.900 -0.004 0.000 1.107 240 G CA -0.451 44.644 45.100 -0.008 0.000 0.771 240 G HN 0.531 nan 8.290 nan 0.000 0.544 241 I N 1.325 121.880 120.570 -0.024 0.000 2.354 241 I HA 0.438 4.608 4.170 -0.000 0.000 0.286 241 I C -0.334 175.773 176.117 -0.017 0.000 1.007 241 I CA -0.256 61.038 61.300 -0.010 0.000 1.167 241 I CB 2.093 40.087 38.000 -0.010 0.000 1.320 241 I HN -0.103 nan 8.210 nan 0.000 0.458 242 T N 3.229 117.784 114.554 0.002 0.000 2.868 242 T HA 0.541 4.891 4.350 -0.000 0.000 0.306 242 T C 0.530 175.240 174.700 0.017 0.000 1.224 242 T CA 0.334 62.437 62.100 0.005 0.000 1.012 242 T CB 1.592 70.462 68.868 0.003 0.000 1.221 242 T HN 0.917 nan 8.240 nan 0.000 0.499 243 G N 2.256 111.068 108.800 0.019 0.000 2.166 243 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.260 243 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.260 243 G C -0.043 174.874 174.900 0.028 0.000 0.986 243 G CA 0.518 45.634 45.100 0.026 0.000 0.683 243 G HN 0.687 nan 8.290 nan 0.000 0.527 244 E N -0.726 119.491 120.200 0.028 0.000 2.283 244 E HA 0.578 4.928 4.350 -0.000 0.000 0.267 244 E C 0.128 176.742 176.600 0.023 0.000 1.045 244 E CA -0.699 55.723 56.400 0.037 0.000 0.884 244 E CB 1.880 31.609 29.700 0.048 0.000 1.106 244 E HN 0.155 nan 8.360 nan 0.000 0.408 245 V N 2.435 122.365 119.914 0.027 0.000 2.326 245 V HA 0.187 4.307 4.120 -0.000 0.000 0.281 245 V C -0.258 175.817 176.094 -0.031 0.000 1.015 245 V CA -0.725 61.552 62.300 -0.037 0.000 0.823 245 V CB 1.426 33.214 31.823 -0.058 0.000 1.009 245 V HN 0.324 nan 8.190 nan 0.000 0.436 246 V N 5.443 125.325 119.914 -0.053 0.000 2.407 246 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 246 V C -0.590 175.453 176.094 -0.085 0.000 1.037 246 V CA -0.769 61.543 62.300 0.020 0.000 0.900 246 V CB 1.165 33.030 31.823 0.071 0.000 0.983 246 V HN 0.679 nan 8.190 nan 0.000 0.459 247 Y N 3.347 123.613 120.300 -0.056 0.000 2.350 247 Y HA 0.441 4.991 4.550 -0.000 0.000 0.340 247 Y C 0.387 176.271 175.900 -0.027 0.000 1.006 247 Y CA -0.535 57.501 58.100 -0.107 0.000 1.166 247 Y CB 1.447 39.736 38.460 -0.284 0.000 1.168 247 Y HN 0.433 nan 8.280 nan 0.000 0.502 248 V N 2.912 122.875 119.914 0.083 0.000 2.239 248 V HA 0.256 4.375 4.120 -0.000 0.000 0.267 248 V C -0.446 175.707 176.094 0.099 0.000 1.056 248 V CA -0.629 61.720 62.300 0.081 0.000 0.830 248 V CB 0.445 32.298 31.823 0.051 0.000 1.090 248 V HN 0.859 nan 8.190 nan 0.000 0.459 249 D N 2.965 123.442 120.400 0.129 0.000 2.651 249 D HA 0.279 4.919 4.640 -0.000 0.000 0.280 249 D C 0.860 177.229 176.300 0.115 0.000 1.496 249 D CA 0.126 54.205 54.000 0.133 0.000 0.792 249 D CB 0.602 41.517 40.800 0.192 0.000 1.144 249 D HN 0.839 nan 8.370 nan 0.000 0.470 250 A N -0.005 122.863 122.820 0.081 0.000 2.847 250 A HA 0.058 4.378 4.320 -0.000 0.000 0.263 250 A C 1.831 179.450 177.584 0.059 0.000 1.391 250 A CA 1.537 53.606 52.037 0.054 0.000 0.866 250 A CB -2.127 16.892 19.000 0.032 0.000 1.057 250 A HN 1.631 nan 8.150 nan 0.000 0.673 251 G N -3.244 105.602 108.800 0.077 0.000 2.176 251 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.253 251 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.253 251 G C 0.852 175.741 174.900 -0.019 0.000 0.979 251 G CA 1.480 46.593 45.100 0.023 0.000 0.641 251 G HN 1.997 nan 8.290 nan 0.000 0.530 252 Y N 1.991 122.249 120.300 -0.071 0.000 2.102 252 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 252 Y C 2.698 178.441 175.900 -0.261 0.000 1.178 252 Y CA 2.822 60.845 58.100 -0.129 0.000 1.146 252 Y CB -0.237 38.167 38.460 -0.094 0.000 0.968 252 Y HN 0.686 nan 8.280 nan 0.000 0.504 253 H N 0.631 119.389 119.070 -0.519 0.000 2.546 253 H HA -0.089 4.467 4.556 -0.000 0.000 0.277 253 H C 1.945 176.902 175.328 -0.619 0.000 1.004 253 H CA 1.403 56.882 56.048 -0.947 0.000 1.231 253 H CB -1.048 28.042 29.762 -1.121 0.000 1.382 253 H HN 0.676 nan 8.280 nan 0.000 0.580 254 I N -1.589 118.404 120.570 -0.963 0.000 3.111 254 I HA 0.044 4.213 4.170 -0.000 0.000 0.272 254 I C 0.205 176.062 176.117 -0.434 0.000 1.268 254 I CA -0.009 60.865 61.300 -0.710 0.000 1.467 254 I CB -0.138 37.549 38.000 -0.520 0.000 1.087 254 I HN -0.093 nan 8.210 nan 0.000 0.467 255 M N 1.947 121.279 119.600 -0.446 0.000 2.217 255 M HA 0.236 4.716 4.480 -0.000 0.000 0.354 255 M C 1.275 177.420 176.300 -0.259 0.000 1.225 255 M CA -0.091 55.011 55.300 -0.330 0.000 1.137 255 M CB 0.668 33.050 32.600 -0.363 0.000 1.576 255 M HN 0.183 nan 8.290 nan 0.000 0.461 256 G N 3.013 111.713 108.800 -0.166 0.000 3.042 256 G HA2 0.173 4.133 3.960 -0.000 0.000 0.212 256 G HA3 0.173 4.133 3.960 -0.000 0.000 0.212 256 G C 0.560 175.413 174.900 -0.077 0.000 1.166 256 G CA 0.064 45.100 45.100 -0.106 0.000 0.767 256 G HN 0.468 nan 8.290 nan 0.000 0.546 257 M N 0.000 119.545 119.600 -0.092 0.000 2.572 257 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 257 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 257 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 257 M HN 0.000 nan 8.290 nan 0.000 0.411