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 3hy3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAAAVSSAK RSLRGELKQR LRAMSAEERL RQSRVLSQKV IAHSEYQKSK DATA SEQUENCE RISIFLSMQD EIETEEIIKD IFQRGKICFI PRYRFQSNHM DMVRIESPEE DATA SEQUENCE ISLLPKTSWN IPQPGEGDVR EEALSTGGLD LIFMPGLGFD KHGNRLGRGK DATA SEQUENCE GYYDAYLKRC LQHQEVKPYT LALAFKEQIC LQVPVNXXDM KVDEVLYE 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 A N 1.027 123.844 122.820 -0.004 0.000 1.933 2 A HA 0.172 4.495 4.320 0.004 0.000 0.218 2 A C 2.218 179.798 177.584 -0.006 0.000 1.175 2 A CA 2.896 54.930 52.037 -0.005 0.000 0.628 2 A CB -0.820 nan 19.000 nan 0.000 0.814 2 A HN 0.543 nan 8.150 nan 0.000 0.444 3 A N -0.020 122.797 122.820 -0.005 0.000 1.865 3 A HA 0.094 4.416 4.320 0.004 0.000 0.217 3 A C 2.541 180.123 177.584 -0.003 0.000 1.191 3 A CA 2.370 54.405 52.037 -0.004 0.000 0.623 3 A CB -1.152 17.847 19.000 -0.002 0.000 0.826 3 A HN 1.143 nan 8.150 nan 0.000 0.444 4 A N -0.361 122.458 122.820 -0.001 0.000 1.933 4 A HA 0.150 4.473 4.320 0.004 0.000 0.218 4 A C 2.468 180.051 177.584 -0.002 0.000 1.175 4 A CA 2.138 54.175 52.037 0.000 0.000 0.628 4 A CB -0.930 18.071 19.000 0.002 0.000 0.814 4 A HN 1.106 nan 8.150 nan 0.000 0.444 5 A N -0.670 122.148 122.820 -0.004 0.000 1.969 5 A HA 0.081 4.404 4.320 0.004 0.000 0.218 5 A C 2.182 179.761 177.584 -0.009 0.000 1.169 5 A CA 1.524 53.557 52.037 -0.006 0.000 0.635 5 A CB -0.751 18.245 19.000 -0.006 0.000 0.810 5 A HN 0.350 nan 8.150 nan 0.000 0.445 6 V N 0.124 120.032 119.914 -0.010 0.000 2.295 6 V HA -0.238 3.885 4.120 0.004 0.000 0.246 6 V C 2.783 178.868 176.094 -0.014 0.000 1.049 6 V CA 2.396 64.688 62.300 -0.015 0.000 1.024 6 V CB -0.843 30.971 31.823 -0.016 0.000 0.648 6 V HN 0.573 nan 8.190 nan 0.000 0.447 7 S N -0.336 115.358 115.700 -0.009 0.000 2.368 7 S HA -0.221 4.252 4.470 0.004 0.000 0.225 7 S C 2.211 176.808 174.600 -0.006 0.000 1.030 7 S CA 1.691 59.887 58.200 -0.006 0.000 0.999 7 S CB -0.426 62.774 63.200 0.001 0.000 0.844 7 S HN 0.612 nan 8.310 nan 0.000 0.459 8 S N 1.663 117.360 115.700 -0.005 0.000 2.368 8 S HA -0.094 4.378 4.470 0.004 0.000 0.225 8 S C 2.080 176.676 174.600 -0.008 0.000 1.030 8 S CA 1.233 59.431 58.200 -0.004 0.000 0.999 8 S CB -0.518 62.681 63.200 -0.003 0.000 0.844 8 S HN 0.537 nan 8.310 nan 0.000 0.459 9 A N 1.260 124.073 122.820 -0.012 0.000 1.902 9 A HA -0.081 4.242 4.320 0.004 0.000 0.217 9 A C 2.139 179.710 177.584 -0.021 0.000 1.181 9 A CA 1.653 53.680 52.037 -0.016 0.000 0.623 9 A CB -0.574 18.415 19.000 -0.018 0.000 0.818 9 A HN 0.639 nan 8.150 nan 0.000 0.443 10 K N -0.811 119.575 120.400 -0.024 0.000 2.057 10 K HA -0.158 4.164 4.320 0.004 0.000 0.207 10 K C 2.395 178.980 176.600 -0.025 0.000 1.049 10 K CA 1.496 57.764 56.287 -0.032 0.000 0.931 10 K CB -0.197 32.282 32.500 -0.035 0.000 0.714 10 K HN 0.471 nan 8.250 nan 0.000 0.440 11 R N 0.762 121.255 120.500 -0.013 0.000 2.073 11 R HA -0.145 4.198 4.340 0.004 0.000 0.234 11 R C 2.478 178.775 176.300 -0.005 0.000 1.134 11 R CA 1.864 57.962 56.100 -0.004 0.000 0.952 11 R CB -0.329 29.973 30.300 0.003 0.000 0.850 11 R HN 0.089 nan 8.270 nan 0.000 0.433 12 S N 0.404 116.100 115.700 -0.008 0.000 2.370 12 S HA -0.153 4.320 4.470 0.004 0.000 0.226 12 S C 1.906 176.499 174.600 -0.011 0.000 1.033 12 S CA 1.300 59.496 58.200 -0.007 0.000 1.011 12 S CB -0.300 62.895 63.200 -0.008 0.000 0.852 12 S HN 0.360 nan 8.310 nan 0.000 0.457 13 L N 2.083 123.295 121.223 -0.019 0.000 2.046 13 L HA 0.055 4.397 4.340 0.004 0.000 0.208 13 L C 2.425 179.278 176.870 -0.027 0.000 1.077 13 L CA 1.691 56.515 54.840 -0.026 0.000 0.747 13 L CB -0.821 41.216 42.059 -0.037 0.000 0.896 13 L HN 0.254 nan 8.230 nan 0.000 0.432 14 R N -0.578 119.906 120.500 -0.028 0.000 2.096 14 R HA -0.169 4.174 4.340 0.004 0.000 0.240 14 R C 2.187 178.485 176.300 -0.003 0.000 1.139 14 R CA 1.398 57.486 56.100 -0.020 0.000 0.952 14 R CB -1.170 29.124 30.300 -0.011 0.000 0.854 14 R HN 0.584 nan 8.270 nan 0.000 0.436 15 G N 1.028 109.828 108.800 -0.000 0.000 2.418 15 G HA2 -0.271 3.691 3.960 0.004 0.000 0.217 15 G HA3 -0.271 3.691 3.960 0.004 0.000 0.217 15 G C 1.117 176.018 174.900 0.001 0.000 1.158 15 G CA 0.702 45.805 45.100 0.005 0.000 0.771 15 G HN 0.359 nan 8.290 nan 0.000 0.545 16 E N 0.064 120.262 120.200 -0.004 0.000 2.038 16 E HA -0.091 4.262 4.350 0.004 0.000 0.195 16 E C 2.587 179.186 176.600 -0.002 0.000 1.000 16 E CA 0.824 57.221 56.400 -0.004 0.000 0.803 16 E CB -0.235 29.460 29.700 -0.008 0.000 0.750 16 E HN 0.384 nan 8.360 nan 0.000 0.448 17 L N 0.863 122.084 121.223 -0.005 0.000 2.017 17 L HA -0.215 4.127 4.340 0.004 0.000 0.208 17 L C 2.428 179.306 176.870 0.014 0.000 1.073 17 L CA 1.352 56.194 54.840 0.002 0.000 0.745 17 L CB -0.311 41.741 42.059 -0.012 0.000 0.894 17 L HN 0.023 nan 8.230 nan 0.000 0.432 18 K N -0.334 120.075 120.400 0.016 0.000 2.103 18 K HA -0.255 4.067 4.320 0.004 0.000 0.207 18 K C 2.541 179.151 176.600 0.017 0.000 1.048 18 K CA 1.860 58.163 56.287 0.027 0.000 0.930 18 K CB -0.336 32.183 32.500 0.032 0.000 0.716 18 K HN 0.429 nan 8.250 nan 0.000 0.444 19 Q N 1.465 121.270 119.800 0.008 0.000 2.046 19 Q HA -0.187 4.155 4.340 0.004 0.000 0.200 19 Q C 1.988 177.985 176.000 -0.005 0.000 0.975 19 Q CA 1.858 57.662 55.803 0.001 0.000 0.836 19 Q CB -0.653 28.084 28.738 -0.001 0.000 0.896 19 Q HN 0.429 nan 8.270 nan 0.000 0.428 20 R N 0.183 120.680 120.500 -0.005 0.000 2.091 20 R HA -0.016 4.327 4.340 0.004 0.000 0.238 20 R C 2.523 178.806 176.300 -0.029 0.000 1.136 20 R CA 1.605 57.696 56.100 -0.015 0.000 0.959 20 R CB -0.613 29.683 30.300 -0.007 0.000 0.856 20 R HN 0.492 nan 8.270 nan 0.000 0.437 21 L N 0.212 121.430 121.223 -0.009 0.000 2.056 21 L HA -0.116 4.227 4.340 0.004 0.000 0.207 21 L C 2.713 179.565 176.870 -0.030 0.000 1.078 21 L CA 1.190 56.019 54.840 -0.018 0.000 0.749 21 L CB -0.408 41.683 42.059 0.054 0.000 0.901 21 L HN 0.129 nan 8.230 nan 0.000 0.433 22 R N 0.161 120.656 120.500 -0.009 0.000 2.105 22 R HA -0.137 4.205 4.340 0.004 0.000 0.239 22 R C 2.026 178.310 176.300 -0.028 0.000 1.135 22 R CA 1.451 57.544 56.100 -0.012 0.000 0.967 22 R CB -0.326 29.972 30.300 -0.004 0.000 0.861 22 R HN 0.365 nan 8.270 nan 0.000 0.442 23 A N 0.241 123.040 122.820 -0.035 0.000 2.238 23 A HA 0.064 4.386 4.320 0.004 0.000 0.208 23 A C 1.001 178.551 177.584 -0.056 0.000 1.177 23 A CA -0.090 51.924 52.037 -0.037 0.000 0.804 23 A CB -0.102 18.880 19.000 -0.031 0.000 0.823 23 A HN 0.191 nan 8.150 nan 0.000 0.482 24 M N 1.304 120.853 119.600 -0.086 0.000 2.314 24 M HA 0.337 4.820 4.480 0.004 0.000 0.342 24 M C 0.388 176.631 176.300 -0.095 0.000 1.171 24 M CA -0.352 54.874 55.300 -0.123 0.000 1.098 24 M CB 1.232 33.690 32.600 -0.235 0.000 1.559 24 M HN 0.348 nan 8.290 nan 0.000 0.459 25 S N 3.127 118.778 115.700 -0.081 0.000 2.601 25 S HA 0.438 4.911 4.470 0.004 0.000 0.271 25 S C 0.943 175.513 174.600 -0.050 0.000 1.305 25 S CA -0.323 57.845 58.200 -0.053 0.000 1.022 25 S CB 1.313 64.492 63.200 -0.036 0.000 0.940 25 S HN 0.830 nan 8.310 nan 0.000 0.525 26 A N 1.934 124.739 122.820 -0.025 0.000 1.892 26 A HA -0.050 4.272 4.320 0.004 0.000 0.218 26 A C 2.418 180.002 177.584 -0.001 0.000 1.188 26 A CA 2.330 54.363 52.037 -0.006 0.000 0.631 26 A CB -2.058 16.945 19.000 0.006 0.000 0.822 26 A HN 1.240 nan 8.150 nan 0.000 0.447 27 E N -0.245 119.953 120.200 -0.004 0.000 2.118 27 E HA -0.254 4.098 4.350 0.004 0.000 0.195 27 E C 1.813 178.413 176.600 0.001 0.000 0.992 27 E CA 2.020 58.422 56.400 0.003 0.000 0.804 27 E CB -0.651 29.049 29.700 0.000 0.000 0.741 27 E HN 0.828 nan 8.360 nan 0.000 0.458 28 E N 0.045 120.233 120.200 -0.020 0.000 2.076 28 E HA -0.044 4.308 4.350 0.004 0.000 0.190 28 E C 2.419 179.004 176.600 -0.024 0.000 0.979 28 E CA 2.215 58.599 56.400 -0.026 0.000 0.807 28 E CB -0.340 29.324 29.700 -0.059 0.000 0.761 28 E HN 0.461 nan 8.360 nan 0.000 0.454 29 R N 1.145 121.601 120.500 -0.073 0.000 2.103 29 R HA -0.089 4.253 4.340 0.004 0.000 0.242 29 R C 2.563 178.967 176.300 0.174 0.000 1.142 29 R CA 1.830 57.915 56.100 -0.025 0.000 0.960 29 R CB -1.803 28.473 30.300 -0.040 0.000 0.858 29 R HN 0.358 nan 8.270 nan 0.000 0.439 30 L N -0.283 120.997 121.223 0.095 0.000 2.083 30 L HA -0.148 4.194 4.340 0.004 0.000 0.209 30 L C 3.059 179.975 176.870 0.077 0.000 1.083 30 L CA 1.896 56.787 54.840 0.084 0.000 0.752 30 L CB -0.363 41.726 42.059 0.049 0.000 0.899 30 L HN 0.467 nan 8.230 nan 0.000 0.433 31 R N -0.083 120.457 120.500 0.067 0.000 2.092 31 R HA -0.169 4.173 4.340 0.004 0.000 0.231 31 R C 2.208 178.559 176.300 0.086 0.000 1.119 31 R CA 1.403 57.538 56.100 0.059 0.000 0.970 31 R CB -0.027 30.298 30.300 0.042 0.000 0.864 31 R HN 0.444 nan 8.270 nan 0.000 0.440 32 Q N -0.520 119.368 119.800 0.146 0.000 2.187 32 Q HA -0.017 4.326 4.340 0.004 0.000 0.199 32 Q C 2.101 178.192 176.000 0.152 0.000 0.957 32 Q CA 1.422 57.339 55.803 0.189 0.000 0.857 32 Q CB 0.322 29.273 28.738 0.354 0.000 0.929 32 Q HN 0.308 nan 8.270 nan 0.000 0.453 33 S N 0.604 116.404 115.700 0.166 0.000 2.368 33 S HA -0.207 4.266 4.470 0.004 0.000 0.225 33 S C 2.294 176.901 174.600 0.010 0.000 1.030 33 S CA 1.561 59.799 58.200 0.063 0.000 0.999 33 S CB -0.461 62.784 63.200 0.076 0.000 0.844 33 S HN 0.521 nan 8.310 nan 0.000 0.459 34 R N 1.073 121.588 120.500 0.026 0.000 2.096 34 R HA 0.030 4.372 4.340 0.004 0.000 0.235 34 R C 2.375 178.672 176.300 -0.005 0.000 1.127 34 R CA 1.682 57.783 56.100 0.002 0.000 0.968 34 R CB -1.733 28.573 30.300 0.011 0.000 0.861 34 R HN 0.380 nan 8.270 nan 0.000 0.440 35 V N 1.215 121.137 119.914 0.013 0.000 2.343 35 V HA -0.199 3.923 4.120 0.004 0.000 0.247 35 V C 2.620 178.706 176.094 -0.013 0.000 1.051 35 V CA 1.860 64.165 62.300 0.008 0.000 1.036 35 V CB -0.442 31.399 31.823 0.030 0.000 0.654 35 V HN 0.514 nan 8.190 nan 0.000 0.451 36 L N -0.286 120.926 121.223 -0.018 0.000 2.093 36 L HA -0.128 4.215 4.340 0.004 0.000 0.208 36 L C 2.628 179.442 176.870 -0.093 0.000 1.085 36 L CA 1.527 56.336 54.840 -0.052 0.000 0.755 36 L CB -0.708 41.309 42.059 -0.069 0.000 0.904 36 L HN 0.352 nan 8.230 nan 0.000 0.435 37 S N -0.167 115.469 115.700 -0.107 0.000 2.370 37 S HA -0.290 4.183 4.470 0.004 0.000 0.226 37 S C 2.410 176.938 174.600 -0.120 0.000 1.033 37 S CA 1.792 59.902 58.200 -0.149 0.000 1.011 37 S CB -0.528 62.597 63.200 -0.125 0.000 0.852 37 S HN 0.612 nan 8.310 nan 0.000 0.457 38 Q N 1.496 121.255 119.800 -0.068 0.000 2.084 38 Q HA -0.084 4.259 4.340 0.004 0.000 0.202 38 Q C 1.928 177.908 176.000 -0.032 0.000 0.978 38 Q CA 1.853 57.631 55.803 -0.042 0.000 0.844 38 Q CB -0.823 27.902 28.738 -0.022 0.000 0.898 38 Q HN 0.648 nan 8.270 nan 0.000 0.426 39 K N -0.305 120.077 120.400 -0.030 0.000 2.032 39 K HA -0.065 4.257 4.320 0.004 0.000 0.209 39 K C 2.215 178.831 176.600 0.026 0.000 1.048 39 K CA 1.382 57.669 56.287 -0.001 0.000 0.927 39 K CB -0.367 32.129 32.500 -0.006 0.000 0.712 39 K HN 0.311 nan 8.250 nan 0.000 0.441 40 V N 1.894 121.778 119.914 -0.050 0.000 2.287 40 V HA -0.266 3.857 4.120 0.004 0.000 0.248 40 V C 2.193 178.183 176.094 -0.173 0.000 1.053 40 V CA 1.505 63.737 62.300 -0.113 0.000 1.027 40 V CB -0.429 31.226 31.823 -0.279 0.000 0.646 40 V HN 0.293 nan 8.190 nan 0.000 0.447 41 I N 0.637 121.089 120.570 -0.195 0.000 2.361 41 I HA -0.178 3.995 4.170 0.004 0.000 0.251 41 I C 2.405 178.602 176.117 0.132 0.000 1.133 41 I CA 1.918 63.182 61.300 -0.061 0.000 1.413 41 I CB -1.590 36.391 38.000 -0.031 0.000 1.073 41 I HN 0.342 nan 8.210 nan 0.000 0.424 42 A N -0.953 121.922 122.820 0.090 0.000 2.251 42 A HA -0.078 4.245 4.320 0.004 0.000 0.209 42 A C 1.144 178.802 177.584 0.123 0.000 1.187 42 A CA 0.082 52.175 52.037 0.092 0.000 0.823 42 A CB -0.782 18.242 19.000 0.040 0.000 0.846 42 A HN 0.386 nan 8.150 nan 0.000 0.486 43 H N 0.991 120.115 119.070 0.090 0.000 2.690 43 H HA 0.196 4.754 4.556 0.005 0.000 0.314 43 H C 1.461 176.833 175.328 0.073 0.000 1.069 43 H CA 0.639 56.732 56.048 0.074 0.000 1.436 43 H CB 1.385 31.200 29.762 0.088 0.000 1.462 43 H HN 0.360 nan 8.280 nan 0.000 0.511 44 S N 3.639 119.246 115.700 -0.155 0.000 2.382 44 S HA -0.123 4.349 4.470 0.004 0.000 0.228 44 S C 1.454 176.046 174.600 -0.012 0.000 1.027 44 S CA 0.756 58.910 58.200 -0.077 0.000 0.991 44 S CB 0.126 63.226 63.200 -0.167 0.000 0.823 44 S HN 0.642 nan 8.310 nan 0.000 0.469 45 E N 0.525 120.766 120.200 0.068 0.000 2.106 45 E HA -0.072 4.281 4.350 0.004 0.000 0.192 45 E C 1.746 178.351 176.600 0.008 0.000 0.984 45 E CA 1.046 57.398 56.400 -0.079 0.000 0.806 45 E CB -0.497 28.930 29.700 -0.454 0.000 0.750 45 E HN 0.807 nan 8.360 nan 0.000 0.458 46 Y N 2.051 122.388 120.300 0.062 0.000 2.145 46 Y HA -0.211 4.340 4.550 0.003 0.000 0.286 46 Y C 2.249 178.168 175.900 0.031 0.000 1.145 46 Y CA 1.931 60.046 58.100 0.025 0.000 1.148 46 Y CB -0.195 38.328 38.460 0.104 0.000 0.981 46 Y HN 0.017 nan 8.280 nan 0.000 0.507 47 Q N 0.085 119.841 119.800 -0.073 0.000 2.124 47 Q HA -0.187 4.156 4.340 0.004 0.000 0.202 47 Q C 1.992 177.871 176.000 -0.201 0.000 0.977 47 Q CA 1.847 57.545 55.803 -0.174 0.000 0.850 47 Q CB -0.132 28.605 28.738 -0.001 0.000 0.901 47 Q HN 0.500 nan 8.270 nan 0.000 0.429 48 K N 0.061 120.377 120.400 -0.141 0.000 2.418 48 K HA 0.093 4.416 4.320 0.004 0.000 0.195 48 K C 0.383 176.904 176.600 -0.132 0.000 1.035 48 K CA -0.052 56.163 56.287 -0.120 0.000 1.003 48 K CB 0.438 32.882 32.500 -0.093 0.000 0.793 48 K HN -0.084 nan 8.250 nan 0.000 0.494 49 S N 0.819 116.417 115.700 -0.171 0.000 2.523 49 S HA 0.175 4.648 4.470 0.004 0.000 0.275 49 S C 1.088 175.612 174.600 -0.127 0.000 1.281 49 S CA -0.160 57.962 58.200 -0.130 0.000 1.050 49 S CB 1.491 64.621 63.200 -0.116 0.000 0.937 49 S HN 0.358 nan 8.310 nan 0.000 0.492 50 K N 3.321 123.682 120.400 -0.065 0.000 2.276 50 K HA 0.242 4.565 4.320 0.004 0.000 0.198 50 K C 0.692 177.291 176.600 -0.002 0.000 1.052 50 K CA 0.622 56.882 56.287 -0.045 0.000 0.984 50 K CB 0.068 32.557 32.500 -0.018 0.000 0.836 50 K HN 0.635 nan 8.250 nan 0.000 0.490 51 R N -0.086 120.439 120.500 0.041 0.000 2.409 51 R HA 0.614 4.957 4.340 0.004 0.000 0.313 51 R C -1.259 175.132 176.300 0.150 0.000 0.953 51 R CA -0.376 55.816 56.100 0.153 0.000 0.849 51 R CB 1.578 31.972 30.300 0.157 0.000 1.171 51 R HN 0.251 nan 8.270 nan 0.000 0.458 52 I N 1.098 121.805 120.570 0.228 0.000 2.545 52 I HA 0.263 4.435 4.170 0.004 0.000 0.292 52 I C -0.284 176.019 176.117 0.310 0.000 1.040 52 I CA -0.748 60.675 61.300 0.205 0.000 1.068 52 I CB 2.368 40.481 38.000 0.189 0.000 1.251 52 I HN 0.450 nan 8.210 nan 0.000 0.424 53 S N 7.002 122.857 115.700 0.259 0.000 2.437 53 S HA 0.714 5.187 4.470 0.004 0.000 0.305 53 S C -0.922 173.888 174.600 0.350 0.000 1.109 53 S CA -0.440 57.930 58.200 0.284 0.000 1.099 53 S CB 0.983 64.303 63.200 0.200 0.000 1.004 53 S HN 0.542 nan 8.310 nan 0.000 0.475 54 I N 4.916 125.660 120.570 0.290 0.000 2.730 54 I HA 0.640 4.812 4.170 0.004 0.000 0.298 54 I C -1.022 175.180 176.117 0.142 0.000 1.089 54 I CA -1.519 59.898 61.300 0.195 0.000 1.041 54 I CB 1.580 39.566 38.000 -0.024 0.000 1.235 54 I HN 0.764 nan 8.210 nan 0.000 0.423 55 F N 5.935 125.960 119.950 0.126 0.000 2.378 55 F HA 0.663 5.193 4.527 0.004 0.000 0.325 55 F C -1.301 174.528 175.800 0.047 0.000 1.097 55 F CA -0.972 57.089 58.000 0.102 0.000 1.079 55 F CB 0.315 39.383 39.000 0.114 0.000 1.240 55 F HN 0.053 nan 8.300 nan 0.000 0.519 56 L N 2.451 123.839 121.223 0.274 0.000 2.264 56 L HA 0.353 4.696 4.340 0.004 0.000 0.289 56 L C -0.131 176.900 176.870 0.269 0.000 1.044 56 L CA -0.409 54.530 54.840 0.164 0.000 0.807 56 L CB 0.726 42.867 42.059 0.136 0.000 1.192 56 L HN 0.755 nan 8.230 nan 0.000 0.425 57 S N 4.620 120.450 115.700 0.218 0.000 2.528 57 S HA 0.477 4.949 4.470 0.004 0.000 0.277 57 S C 0.458 175.193 174.600 0.225 0.000 1.297 57 S CA -0.452 57.931 58.200 0.305 0.000 1.052 57 S CB 0.566 63.886 63.200 0.201 0.000 0.917 57 S HN 0.476 nan 8.310 nan 0.000 0.492 58 M N 2.717 122.450 119.600 0.223 0.000 2.163 58 M HA 0.198 4.680 4.480 0.004 0.000 0.305 58 M C 1.961 178.375 176.300 0.189 0.000 1.166 58 M CA -0.111 55.309 55.300 0.199 0.000 1.132 58 M CB 0.157 32.883 32.600 0.211 0.000 1.413 58 M HN 0.777 nan 8.290 nan 0.000 0.478 59 Q N 0.898 120.800 119.800 0.170 0.000 2.437 59 Q HA -0.117 4.225 4.340 0.004 0.000 0.210 59 Q C 0.593 176.701 176.000 0.180 0.000 0.972 59 Q CA 1.674 57.568 55.803 0.151 0.000 0.903 59 Q CB -0.919 27.882 28.738 0.105 0.000 0.967 59 Q HN 0.815 nan 8.270 nan 0.000 0.486 60 D N -1.609 118.910 120.400 0.199 0.000 2.463 60 D HA 0.190 4.833 4.640 0.004 0.000 0.224 60 D C -0.328 176.178 176.300 0.344 0.000 1.174 60 D CA -0.118 54.023 54.000 0.234 0.000 0.829 60 D CB 0.179 41.082 40.800 0.171 0.000 0.993 60 D HN 0.625 nan 8.370 nan 0.000 0.497 61 E N 0.078 120.469 120.200 0.319 0.000 2.277 61 E HA 0.329 4.682 4.350 0.004 0.000 0.266 61 E C 0.098 176.753 176.600 0.092 0.000 0.901 61 E CA -1.077 55.428 56.400 0.174 0.000 0.782 61 E CB 2.174 31.954 29.700 0.133 0.000 1.228 61 E HN -0.061 nan 8.360 nan 0.000 0.424 62 I N 2.491 122.810 120.570 -0.418 0.000 2.989 62 I HA -0.149 4.024 4.170 0.004 0.000 0.311 62 I C 0.630 176.756 176.117 0.016 0.000 1.221 62 I CA 0.767 61.872 61.300 -0.325 0.000 1.449 62 I CB -0.352 37.435 38.000 -0.354 0.000 1.325 62 I HN 0.595 nan 8.210 nan 0.000 0.557 63 E N 5.341 125.561 120.200 0.034 0.000 2.257 63 E HA 0.050 4.403 4.350 0.004 0.000 0.278 63 E C 0.909 177.443 176.600 -0.110 0.000 1.049 63 E CA -0.073 56.336 56.400 0.014 0.000 0.876 63 E CB 0.649 30.375 29.700 0.043 0.000 1.035 63 E HN 0.635 nan 8.360 nan 0.000 0.419 64 T N 0.485 114.925 114.554 -0.191 0.000 3.086 64 T HA 0.066 4.418 4.350 0.004 0.000 0.250 64 T C 1.323 175.883 174.700 -0.234 0.000 1.074 64 T CA 0.307 62.197 62.100 -0.350 0.000 0.988 64 T CB 0.004 68.496 68.868 -0.627 0.000 0.988 64 T HN 0.579 nan 8.240 nan 0.000 0.530 65 E N 1.805 121.930 120.200 -0.125 0.000 2.086 65 E HA -0.267 4.086 4.350 0.004 0.000 0.200 65 E C 1.993 178.552 176.600 -0.069 0.000 1.012 65 E CA 1.722 58.079 56.400 -0.072 0.000 0.812 65 E CB -0.123 29.557 29.700 -0.033 0.000 0.743 65 E HN 0.684 nan 8.360 nan 0.000 0.453 66 E N -0.092 120.057 120.200 -0.085 0.000 2.106 66 E HA -0.160 4.193 4.350 0.004 0.000 0.192 66 E C 2.245 178.785 176.600 -0.099 0.000 0.984 66 E CA 1.026 57.383 56.400 -0.072 0.000 0.806 66 E CB -0.065 29.590 29.700 -0.074 0.000 0.750 66 E HN 0.437 nan 8.360 nan 0.000 0.458 67 I N 0.939 121.395 120.570 -0.190 0.000 2.252 67 I HA -0.263 3.910 4.170 0.004 0.000 0.245 67 I C 2.325 178.363 176.117 -0.132 0.000 1.102 67 I CA 0.978 62.119 61.300 -0.265 0.000 1.385 67 I CB -0.206 37.479 38.000 -0.524 0.000 1.064 67 I HN 0.079 nan 8.210 nan 0.000 0.414 68 I N 1.260 121.770 120.570 -0.099 0.000 2.226 68 I HA -0.308 3.865 4.170 0.004 0.000 0.245 68 I C 3.110 179.336 176.117 0.182 0.000 1.100 68 I CA 1.761 63.083 61.300 0.037 0.000 1.374 68 I CB -0.685 37.352 38.000 0.061 0.000 1.057 68 I HN 0.199 nan 8.210 nan 0.000 0.413 69 K N 0.328 120.796 120.400 0.112 0.000 2.057 69 K HA -0.276 4.046 4.320 0.004 0.000 0.207 69 K C 1.665 178.354 176.600 0.148 0.000 1.049 69 K CA 2.229 58.600 56.287 0.139 0.000 0.931 69 K CB -1.283 31.252 32.500 0.059 0.000 0.714 69 K HN 0.439 nan 8.250 nan 0.000 0.440 70 D N -0.186 120.271 120.400 0.095 0.000 2.117 70 D HA -0.061 4.582 4.640 0.004 0.000 0.197 70 D C 1.791 178.188 176.300 0.162 0.000 0.987 70 D CA 1.139 55.212 54.000 0.122 0.000 0.829 70 D CB -0.060 40.808 40.800 0.113 0.000 0.961 70 D HN 0.478 nan 8.370 nan 0.000 0.460 71 I N -0.411 120.245 120.570 0.143 0.000 2.151 71 I HA -0.300 3.873 4.170 0.004 0.000 0.243 71 I C 1.684 177.732 176.117 -0.114 0.000 1.080 71 I CA 0.998 62.306 61.300 0.014 0.000 1.339 71 I CB -0.260 37.657 38.000 -0.140 0.000 1.039 71 I HN 0.078 nan 8.210 nan 0.000 0.409 72 F N 0.483 120.454 119.950 0.035 0.000 2.325 72 F HA -0.133 4.396 4.527 0.004 0.000 0.299 72 F C 2.601 178.408 175.800 0.011 0.000 1.090 72 F CA 1.015 59.020 58.000 0.009 0.000 1.392 72 F CB -0.481 38.517 39.000 -0.004 0.000 1.053 72 F HN 0.065 nan 8.300 nan 0.000 0.521 73 Q N -0.103 119.809 119.800 0.187 0.000 2.170 73 Q HA -0.119 4.224 4.340 0.004 0.000 0.203 73 Q C 1.532 177.573 176.000 0.069 0.000 0.976 73 Q CA 1.055 56.924 55.803 0.110 0.000 0.858 73 Q CB -0.140 28.654 28.738 0.093 0.000 0.907 73 Q HN 0.387 nan 8.270 nan 0.000 0.433 74 R N -0.307 120.222 120.500 0.048 0.000 2.356 74 R HA 0.124 4.467 4.340 0.004 0.000 0.234 74 R C 0.640 176.926 176.300 -0.023 0.000 0.929 74 R CA 0.390 56.492 56.100 0.003 0.000 1.084 74 R CB 0.352 30.637 30.300 -0.025 0.000 1.105 74 R HN 0.244 nan 8.270 nan 0.000 0.515 75 G N 2.454 111.256 108.800 0.003 0.000 2.341 75 G HA2 -0.347 3.616 3.960 0.004 0.000 0.292 75 G HA3 -0.347 3.616 3.960 0.004 0.000 0.292 75 G C -0.178 174.687 174.900 -0.059 0.000 1.021 75 G CA 0.484 45.582 45.100 -0.003 0.000 0.905 75 G HN 0.309 nan 8.290 nan 0.000 0.508 76 K N -0.543 119.782 120.400 -0.126 0.000 2.126 76 K HA 0.486 4.808 4.320 0.004 0.000 0.257 76 K C 0.822 177.298 176.600 -0.208 0.000 1.007 76 K CA -0.811 55.384 56.287 -0.152 0.000 0.928 76 K CB 0.927 33.323 32.500 -0.173 0.000 1.013 76 K HN 0.087 nan 8.250 nan 0.000 0.473 77 I N 1.683 122.174 120.570 -0.132 0.000 2.371 77 I HA 0.074 4.246 4.170 0.004 0.000 0.290 77 I C 0.161 176.133 176.117 -0.242 0.000 1.028 77 I CA -0.543 60.654 61.300 -0.172 0.000 1.345 77 I CB 0.512 38.505 38.000 -0.011 0.000 1.407 77 I HN 0.600 nan 8.210 nan 0.000 0.501 78 C N 8.068 127.081 119.300 -0.478 0.000 2.345 78 C HA 0.702 5.164 4.460 0.004 0.000 0.323 78 C C -0.462 174.263 174.990 -0.441 0.000 1.276 78 C CA -0.435 58.361 59.018 -0.369 0.000 1.543 78 C CB -0.136 27.250 27.740 -0.590 0.000 2.211 78 C HN 0.578 nan 8.230 nan 0.000 0.493 79 F N 6.122 126.083 119.950 0.018 0.000 2.532 79 F HA 0.719 5.251 4.527 0.009 0.000 0.321 79 F C 0.417 176.246 175.800 0.048 0.000 1.089 79 F CA -0.745 57.279 58.000 0.040 0.000 0.926 79 F CB 1.352 40.371 39.000 0.030 0.000 1.168 79 F HN 0.592 nan 8.300 nan 0.000 0.459 80 I N -0.476 120.219 120.570 0.208 0.000 2.957 80 I HA 0.737 4.910 4.170 0.004 0.000 0.310 80 I C -2.977 173.191 176.117 0.085 0.000 1.063 80 I CA -3.104 58.283 61.300 0.145 0.000 1.033 80 I CB 2.095 40.167 38.000 0.120 0.000 1.230 80 I HN 0.193 nan 8.210 nan 0.000 0.447 81 P HA 0.189 nan 4.420 nan 0.000 0.268 81 P C -1.282 176.008 177.300 -0.016 0.000 1.205 81 P CA -0.189 62.881 63.100 -0.050 0.000 0.771 81 P CB 0.455 32.132 31.700 -0.037 0.000 0.858 82 R N 3.341 123.806 120.500 -0.058 0.000 2.468 82 R HA 0.326 4.668 4.340 0.004 0.000 0.302 82 R C -1.670 174.596 176.300 -0.056 0.000 1.041 82 R CA -0.700 55.394 56.100 -0.010 0.000 0.899 82 R CB 0.383 30.693 30.300 0.017 0.000 1.167 82 R HN 0.401 nan 8.270 nan 0.000 0.483 83 Y N 3.397 123.554 120.300 -0.237 0.000 2.323 83 Y HA 0.362 4.912 4.550 -0.000 0.000 0.331 83 Y C -0.630 175.090 175.900 -0.300 0.000 1.092 83 Y CA -0.853 56.992 58.100 -0.427 0.000 1.150 83 Y CB 1.063 39.059 38.460 -0.774 0.000 1.200 83 Y HN 0.500 nan 8.280 nan 0.000 0.472 84 R N 6.085 126.146 120.500 -0.732 0.000 2.239 84 R HA 0.248 4.591 4.340 0.004 0.000 0.332 84 R C -0.280 175.594 176.300 -0.710 0.000 0.988 84 R CA -0.263 55.598 56.100 -0.398 0.000 0.859 84 R CB 0.047 30.267 30.300 -0.133 0.000 1.148 84 R HN 0.875 nan 8.270 nan 0.000 0.482 85 F N 2.082 121.783 119.950 -0.415 0.000 2.234 85 F HA -0.152 4.381 4.527 0.010 0.000 0.299 85 F C 1.950 177.666 175.800 -0.140 0.000 1.087 85 F CA 0.827 58.684 58.000 -0.239 0.000 1.340 85 F CB 0.224 39.265 39.000 0.069 0.000 1.031 85 F HN 0.573 nan 8.300 nan 0.000 0.500 86 Q N -0.060 119.780 119.800 0.067 0.000 2.167 86 Q HA -0.118 4.225 4.340 0.004 0.000 0.202 86 Q C 1.863 177.861 176.000 -0.004 0.000 0.970 86 Q CA 1.733 57.562 55.803 0.045 0.000 0.855 86 Q CB -0.239 28.518 28.738 0.031 0.000 0.911 86 Q HN 0.372 nan 8.270 nan 0.000 0.438 87 S N -1.398 114.258 115.700 -0.072 0.000 2.701 87 S HA 0.189 4.662 4.470 0.004 0.000 0.242 87 S C 0.265 174.827 174.600 -0.063 0.000 1.025 87 S CA -0.031 58.138 58.200 -0.053 0.000 1.016 87 S CB 0.169 63.334 63.200 -0.059 0.000 0.977 87 S HN 0.370 nan 8.310 nan 0.000 0.546 88 N N 1.907 120.492 118.700 -0.191 0.000 2.725 88 N HA -0.270 4.473 4.740 0.004 0.000 0.251 88 N C -0.664 174.811 175.510 -0.059 0.000 1.031 88 N CA 1.022 53.987 53.050 -0.141 0.000 0.720 88 N CB -2.192 36.363 38.487 0.114 0.000 0.930 88 N HN 0.940 nan 8.380 nan 0.000 0.543 89 H N 0.196 119.021 119.070 -0.408 0.000 2.637 89 H HA 0.700 5.253 4.556 -0.005 0.000 0.363 89 H C -0.495 174.720 175.328 -0.187 0.000 1.131 89 H CA -0.743 55.212 56.048 -0.155 0.000 1.183 89 H CB 0.998 30.676 29.762 -0.140 0.000 1.637 89 H HN 0.304 nan 8.280 nan 0.000 0.531 90 M N 3.904 123.183 119.600 -0.535 0.000 2.530 90 M HA 0.401 4.884 4.480 0.004 0.000 0.307 90 M C -1.667 174.293 176.300 -0.567 0.000 1.161 90 M CA -0.615 54.429 55.300 -0.427 0.000 0.903 90 M CB 1.755 34.227 32.600 -0.213 0.000 1.711 90 M HN 0.688 nan 8.290 nan 0.000 0.451 91 D N 3.486 123.658 120.400 -0.381 0.000 2.374 91 D HA 0.502 5.144 4.640 0.004 0.000 0.239 91 D C -0.933 175.222 176.300 -0.241 0.000 0.991 91 D CA -0.377 53.517 54.000 -0.178 0.000 0.960 91 D CB 1.971 42.751 40.800 -0.033 0.000 1.284 91 D HN 0.506 nan 8.370 nan 0.000 0.512 92 M N 1.593 121.089 119.600 -0.174 0.000 2.149 92 M HA 0.289 4.772 4.480 0.004 0.000 0.342 92 M C -0.380 176.015 176.300 0.158 0.000 1.068 92 M CA -0.989 54.251 55.300 -0.100 0.000 0.991 92 M CB 1.091 33.573 32.600 -0.196 0.000 1.596 92 M HN 0.194 nan 8.290 nan 0.000 0.439 93 V N 1.789 121.842 119.914 0.233 0.000 2.715 93 V HA 0.672 4.794 4.120 0.004 0.000 0.310 93 V C -0.120 176.128 176.094 0.256 0.000 1.054 93 V CA -1.166 61.301 62.300 0.279 0.000 0.928 93 V CB 2.078 33.983 31.823 0.137 0.000 1.007 93 V HN 0.938 nan 8.190 nan 0.000 0.437 94 R N 3.095 123.681 120.500 0.143 0.000 2.389 94 R HA 0.626 4.968 4.340 0.004 0.000 0.295 94 R C -0.351 175.889 176.300 -0.099 0.000 1.075 94 R CA -0.267 55.673 56.100 -0.267 0.000 1.005 94 R CB 0.556 30.646 30.300 -0.350 0.000 0.987 94 R HN 0.923 nan 8.270 nan 0.000 0.452 95 I N 0.156 120.683 120.570 -0.071 0.000 2.797 95 I HA 0.392 4.565 4.170 0.004 0.000 0.307 95 I C 0.100 176.310 176.117 0.156 0.000 1.033 95 I CA -0.720 60.612 61.300 0.054 0.000 1.071 95 I CB 2.338 40.407 38.000 0.114 0.000 1.255 95 I HN 0.564 nan 8.210 nan 0.000 0.445 96 E N 1.844 122.080 120.200 0.061 0.000 2.511 96 E HA 0.150 4.502 4.350 0.004 0.000 0.209 96 E C -0.125 176.310 176.600 -0.276 0.000 0.986 96 E CA 0.224 56.662 56.400 0.064 0.000 0.974 96 E CB 0.940 30.638 29.700 -0.002 0.000 1.030 96 E HN 0.812 nan 8.360 nan 0.000 0.490 97 S N -0.667 114.635 115.700 -0.663 0.000 2.588 97 S HA 0.357 4.830 4.470 0.004 0.000 0.269 97 S C -2.683 171.338 174.600 -0.965 0.000 1.157 97 S CA -1.145 56.366 58.200 -1.148 0.000 0.824 97 S CB 2.206 65.102 63.200 -0.507 0.000 1.126 97 S HN -0.338 nan 8.310 nan 0.000 0.464 98 P HA 0.033 nan 4.420 nan 0.000 0.217 98 P C 0.797 177.986 177.300 -0.186 0.000 1.150 98 P CA 1.186 64.113 63.100 -0.288 0.000 0.832 98 P CB 0.020 31.634 31.700 -0.143 0.000 0.787 99 E N -0.405 119.673 120.200 -0.204 0.000 2.204 99 E HA -0.168 4.184 4.350 0.004 0.000 0.194 99 E C 1.917 178.460 176.600 -0.096 0.000 0.989 99 E CA 0.675 57.003 56.400 -0.119 0.000 0.824 99 E CB -0.732 28.903 29.700 -0.108 0.000 0.756 99 E HN 0.410 nan 8.360 nan 0.000 0.477 100 E N 0.584 120.710 120.200 -0.123 0.000 2.160 100 E HA -0.208 4.145 4.350 0.004 0.000 0.195 100 E C 1.800 178.377 176.600 -0.037 0.000 0.991 100 E CA 0.864 57.219 56.400 -0.076 0.000 0.810 100 E CB -0.095 29.553 29.700 -0.087 0.000 0.742 100 E HN 0.304 nan 8.360 nan 0.000 0.466 101 I N 0.655 121.205 120.570 -0.033 0.000 2.208 101 I HA -0.285 3.888 4.170 0.004 0.000 0.245 101 I C 2.401 178.523 176.117 0.008 0.000 1.097 101 I CA 1.035 62.336 61.300 0.003 0.000 1.363 101 I CB -0.225 37.784 38.000 0.015 0.000 1.051 101 I HN 0.049 nan 8.210 nan 0.000 0.413 102 S N 0.609 116.305 115.700 -0.006 0.000 2.442 102 S HA -0.046 4.426 4.470 0.004 0.000 0.236 102 S C 1.797 176.399 174.600 0.003 0.000 1.007 102 S CA 1.018 59.218 58.200 0.000 0.000 0.965 102 S CB -0.165 63.029 63.200 -0.010 0.000 0.773 102 S HN 0.393 nan 8.310 nan 0.000 0.504 103 L N 0.650 121.873 121.223 -0.001 0.000 2.529 103 L HA 0.249 4.591 4.340 0.004 0.000 0.223 103 L C 0.333 177.210 176.870 0.012 0.000 1.113 103 L CA 0.026 54.868 54.840 0.002 0.000 0.861 103 L CB -0.287 41.769 42.059 -0.005 0.000 1.012 103 L HN 0.184 nan 8.230 nan 0.000 0.461 104 L N 1.311 122.546 121.223 0.020 0.000 2.452 104 L HA 0.193 4.535 4.340 0.004 0.000 0.267 104 L C -1.701 175.192 176.870 0.037 0.000 1.188 104 L CA -1.767 53.092 54.840 0.031 0.000 0.821 104 L CB -0.136 41.949 42.059 0.042 0.000 1.102 104 L HN -0.114 nan 8.230 nan 0.000 0.470 105 P HA 0.177 nan 4.420 nan 0.000 0.273 105 P C -1.220 176.118 177.300 0.062 0.000 1.250 105 P CA -0.330 62.796 63.100 0.044 0.000 0.793 105 P CB 0.714 32.440 31.700 0.042 0.000 1.011 106 K N -0.430 120.008 120.400 0.063 0.000 2.267 106 K HA 0.449 4.771 4.320 0.004 0.000 0.246 106 K C 0.554 177.210 176.600 0.093 0.000 0.954 106 K CA -0.663 55.676 56.287 0.086 0.000 0.824 106 K CB 1.529 34.074 32.500 0.075 0.000 1.167 106 K HN 0.512 nan 8.250 nan 0.000 0.431 107 T N -2.186 112.458 114.554 0.150 0.000 2.771 107 T HA 0.002 4.354 4.350 0.004 0.000 0.290 107 T C 1.401 176.155 174.700 0.091 0.000 1.005 107 T CA -0.108 62.080 62.100 0.146 0.000 0.944 107 T CB 0.864 69.960 68.868 0.379 0.000 1.147 107 T HN 0.577 nan 8.240 nan 0.000 0.534 108 S N -1.506 114.194 115.700 0.000 0.000 2.547 108 S HA -0.062 4.411 4.470 0.004 0.000 0.235 108 S C 0.876 175.448 174.600 -0.046 0.000 0.980 108 S CA -0.007 58.161 58.200 -0.053 0.000 0.941 108 S CB -0.800 62.298 63.200 -0.170 0.000 0.763 108 S HN 0.793 nan 8.310 nan 0.000 0.532 109 W N 1.561 122.892 121.300 0.051 0.000 3.330 109 W HA 0.479 5.145 4.660 0.009 0.000 0.348 109 W C 0.715 177.271 176.519 0.061 0.000 1.205 109 W CA -0.788 56.600 57.345 0.072 0.000 1.841 109 W CB -0.875 28.653 29.460 0.114 0.000 1.084 109 W HN 0.263 nan 8.180 nan 0.000 0.665 110 N N 0.265 119.074 118.700 0.181 0.000 2.714 110 N HA -0.180 4.562 4.740 0.004 0.000 0.250 110 N C -0.854 174.750 175.510 0.157 0.000 1.117 110 N CA 0.716 53.844 53.050 0.129 0.000 0.719 110 N CB -1.146 37.393 38.487 0.086 0.000 1.081 110 N HN -0.123 nan 8.380 nan 0.000 0.557 111 I N 0.193 120.884 120.570 0.202 0.000 2.441 111 I HA 0.417 4.590 4.170 0.004 0.000 0.295 111 I C -1.951 174.256 176.117 0.149 0.000 0.994 111 I CA -2.364 59.042 61.300 0.177 0.000 1.144 111 I CB 1.318 39.439 38.000 0.201 0.000 1.314 111 I HN -0.168 nan 8.210 nan 0.000 0.445 112 P HA 0.234 nan 4.420 nan 0.000 0.271 112 P C -1.165 176.201 177.300 0.109 0.000 1.216 112 P CA -0.195 62.965 63.100 0.100 0.000 0.776 112 P CB 0.484 32.231 31.700 0.077 0.000 0.881 113 Q N 1.781 121.644 119.800 0.105 0.000 2.527 113 Q HA 0.540 4.882 4.340 0.004 0.000 0.280 113 Q C -3.206 172.845 176.000 0.086 0.000 0.977 113 Q CA -2.387 53.476 55.803 0.100 0.000 0.837 113 Q CB 1.123 29.932 28.738 0.118 0.000 1.454 113 Q HN 0.075 nan 8.270 nan 0.000 0.387 114 P HA 0.130 nan 4.420 nan 0.000 0.269 114 P C -0.054 177.286 177.300 0.067 0.000 1.209 114 P CA 0.431 63.568 63.100 0.062 0.000 0.776 114 P CB 0.595 32.329 31.700 0.058 0.000 0.876 115 G N 1.040 109.875 108.800 0.057 0.000 2.616 115 G HA2 0.356 4.319 3.960 0.004 0.000 0.268 115 G HA3 0.356 4.319 3.960 0.004 0.000 0.268 115 G C 1.337 176.270 174.900 0.055 0.000 1.213 115 G CA 0.190 45.324 45.100 0.058 0.000 0.926 115 G HN 0.470 nan 8.290 nan 0.000 0.523 116 E N -0.780 119.452 120.200 0.054 0.000 2.114 116 E HA -0.096 4.256 4.350 0.004 0.000 0.199 116 E C 2.200 178.824 176.600 0.041 0.000 1.008 116 E CA 1.901 58.330 56.400 0.049 0.000 0.810 116 E CB -0.748 28.978 29.700 0.044 0.000 0.739 116 E HN 0.957 nan 8.360 nan 0.000 0.456 117 G N -0.258 108.563 108.800 0.035 0.000 3.434 117 G HA2 0.227 4.189 3.960 0.004 0.000 0.258 117 G HA3 0.227 4.189 3.960 0.004 0.000 0.258 117 G C 0.060 174.979 174.900 0.031 0.000 1.128 117 G CA 0.442 45.560 45.100 0.031 0.000 0.792 117 G HN 0.300 nan 8.290 nan 0.000 0.539 118 D N 1.544 121.966 120.400 0.036 0.000 2.365 118 D HA 0.195 4.837 4.640 0.004 0.000 0.237 118 D C 0.193 176.516 176.300 0.040 0.000 1.190 118 D CA -0.188 53.833 54.000 0.035 0.000 0.867 118 D CB 1.276 42.097 40.800 0.037 0.000 1.050 118 D HN -0.138 nan 8.370 nan 0.000 0.491 119 V N 6.121 126.057 119.914 0.037 0.000 2.479 119 V HA 0.211 4.333 4.120 0.004 0.000 0.281 119 V C 0.853 176.976 176.094 0.048 0.000 1.031 119 V CA -0.018 62.307 62.300 0.042 0.000 1.038 119 V CB 0.510 32.355 31.823 0.036 0.000 0.981 119 V HN 0.386 nan 8.190 nan 0.000 0.478 120 R N 3.130 123.666 120.500 0.059 0.000 2.686 120 R HA 0.374 4.716 4.340 0.004 0.000 0.286 120 R C -0.218 176.137 176.300 0.092 0.000 0.969 120 R CA -0.836 55.307 56.100 0.071 0.000 0.898 120 R CB 2.061 32.409 30.300 0.080 0.000 1.183 120 R HN 0.806 nan 8.270 nan 0.000 0.456 121 E N 2.258 122.522 120.200 0.107 0.000 2.417 121 E HA -0.030 4.323 4.350 0.004 0.000 0.261 121 E C -0.740 176.004 176.600 0.240 0.000 1.000 121 E CA 0.388 56.881 56.400 0.154 0.000 0.919 121 E CB 0.649 30.450 29.700 0.168 0.000 0.955 121 E HN 0.315 nan 8.360 nan 0.000 0.455 122 E N 2.442 122.752 120.200 0.183 0.000 2.242 122 E HA 0.245 4.597 4.350 0.004 0.000 0.275 122 E C 0.438 177.056 176.600 0.031 0.000 1.002 122 E CA -0.197 56.287 56.400 0.139 0.000 0.841 122 E CB 1.542 31.281 29.700 0.064 0.000 1.109 122 E HN 0.681 nan 8.360 nan 0.000 0.394 123 A N 3.250 125.915 122.820 -0.257 0.000 1.902 123 A HA -0.141 4.181 4.320 0.004 0.000 0.217 123 A C 1.792 179.142 177.584 -0.391 0.000 1.181 123 A CA 1.228 52.763 52.037 -0.838 0.000 0.623 123 A CB -0.415 17.857 19.000 -1.214 0.000 0.818 123 A HN 0.623 nan 8.150 nan 0.000 0.443 124 L N 0.646 121.689 121.223 -0.299 0.000 2.552 124 L HA -0.049 4.294 4.340 0.004 0.000 0.227 124 L C 2.355 179.012 176.870 -0.356 0.000 1.146 124 L CA 0.990 55.555 54.840 -0.457 0.000 0.858 124 L CB -0.192 41.439 42.059 -0.713 0.000 0.969 124 L HN 0.584 nan 8.230 nan 0.000 0.451 125 S N -2.104 113.505 115.700 -0.152 0.000 2.548 125 S HA -0.026 4.447 4.470 0.004 0.000 0.215 125 S C 1.330 175.936 174.600 0.010 0.000 0.976 125 S CA 0.491 58.669 58.200 -0.037 0.000 0.908 125 S CB -0.114 63.092 63.200 0.010 0.000 0.781 125 S HN 0.443 nan 8.310 nan 0.000 0.519 126 T N -4.126 110.426 114.554 -0.004 0.000 3.399 126 T HA 0.651 5.004 4.350 0.004 0.000 0.305 126 T C 1.027 175.748 174.700 0.034 0.000 0.983 126 T CA 0.225 62.353 62.100 0.047 0.000 0.967 126 T CB 0.425 69.361 68.868 0.114 0.000 1.186 126 T HN 0.884 nan 8.240 nan 0.000 0.504 127 G N -0.207 108.592 108.800 -0.002 0.000 2.551 127 G HA2 0.388 4.351 3.960 0.004 0.000 0.186 127 G HA3 0.388 4.351 3.960 0.004 0.000 0.186 127 G C 0.868 175.751 174.900 -0.029 0.000 1.002 127 G CA 0.389 45.490 45.100 0.003 0.000 0.723 127 G HN 1.690 nan 8.290 nan 0.000 0.481 128 G N -0.569 108.166 108.800 -0.108 0.000 2.527 128 G HA2 0.127 4.090 3.960 0.004 0.000 0.227 128 G HA3 0.127 4.090 3.960 0.004 0.000 0.227 128 G C -0.500 174.312 174.900 -0.146 0.000 1.291 128 G CA -0.095 44.924 45.100 -0.134 0.000 0.904 128 G HN 1.272 nan 8.290 nan 0.000 0.577 129 L N 0.314 121.490 121.223 -0.078 0.000 2.431 129 L HA 0.444 4.787 4.340 0.004 0.000 0.266 129 L C 0.327 177.200 176.870 0.005 0.000 0.978 129 L CA -0.958 53.857 54.840 -0.041 0.000 0.822 129 L CB 2.171 44.222 42.059 -0.013 0.000 1.310 129 L HN 0.638 nan 8.230 nan 0.000 0.409 130 D N 1.750 122.161 120.400 0.017 0.000 2.213 130 D HA 0.136 4.779 4.640 0.004 0.000 0.205 130 D C 0.065 176.385 176.300 0.034 0.000 0.961 130 D CA 1.240 55.251 54.000 0.018 0.000 0.853 130 D CB 1.060 41.859 40.800 -0.002 0.000 0.967 130 D HN 0.175 nan 8.370 nan 0.000 0.496 131 L N 0.638 121.873 121.223 0.020 0.000 2.493 131 L HA 0.393 4.736 4.340 0.004 0.000 0.265 131 L C -1.704 175.139 176.870 -0.045 0.000 0.954 131 L CA -0.491 54.337 54.840 -0.020 0.000 0.844 131 L CB 2.450 44.445 42.059 -0.105 0.000 1.302 131 L HN -0.264 nan 8.230 nan 0.000 0.405 132 I N 3.918 124.454 120.570 -0.057 0.000 2.410 132 I HA 0.297 4.470 4.170 0.004 0.000 0.286 132 I C -0.903 175.182 176.117 -0.052 0.000 1.009 132 I CA -0.440 60.881 61.300 0.035 0.000 1.111 132 I CB 1.684 39.775 38.000 0.152 0.000 1.262 132 I HN 0.370 nan 8.210 nan 0.000 0.443 133 F N 6.444 126.476 119.950 0.138 0.000 2.472 133 F HA 0.270 4.799 4.527 0.004 0.000 0.364 133 F C 0.499 176.430 175.800 0.218 0.000 1.090 133 F CA -0.025 58.050 58.000 0.126 0.000 1.188 133 F CB 0.506 39.522 39.000 0.027 0.000 1.105 133 F HN 0.223 nan 8.300 nan 0.000 0.536 134 M N 6.652 126.394 119.600 0.236 0.000 2.088 134 M HA 0.323 4.806 4.480 0.004 0.000 0.346 134 M C -2.450 173.751 176.300 -0.165 0.000 1.111 134 M CA -2.283 52.959 55.300 -0.096 0.000 1.017 134 M CB 1.170 33.703 32.600 -0.110 0.000 1.568 134 M HN 0.229 nan 8.290 nan 0.000 0.445 135 P HA 0.764 nan 4.420 nan 0.000 0.281 135 P C -0.277 176.834 177.300 -0.315 0.000 1.281 135 P CA -0.122 62.488 63.100 -0.817 0.000 0.811 135 P CB 1.677 32.480 31.700 -1.496 0.000 1.154 136 G N -1.016 107.677 108.800 -0.178 0.000 2.338 136 G HA2 0.239 4.202 3.960 0.004 0.000 0.295 136 G HA3 0.239 4.202 3.960 0.004 0.000 0.295 136 G C -0.069 174.652 174.900 -0.298 0.000 1.461 136 G CA -0.689 44.214 45.100 -0.329 0.000 0.817 136 G HN 0.369 nan 8.290 nan 0.000 0.556 137 L N 0.056 121.076 121.223 -0.339 0.000 2.209 137 L HA 0.370 4.712 4.340 0.004 0.000 0.207 137 L C 1.487 178.210 176.870 -0.245 0.000 1.094 137 L CA 1.370 56.091 54.840 -0.198 0.000 0.790 137 L CB -0.029 41.947 42.059 -0.139 0.000 0.932 137 L HN 0.734 nan 8.230 nan 0.000 0.447 138 G N -1.414 107.076 108.800 -0.515 0.000 2.690 138 G HA2 0.598 4.561 3.960 0.004 0.000 0.293 138 G HA3 0.598 4.561 3.960 0.004 0.000 0.293 138 G C -1.761 172.629 174.900 -0.850 0.000 1.399 138 G CA -0.312 44.533 45.100 -0.425 0.000 0.890 138 G HN -0.156 nan 8.290 nan 0.000 0.485 139 F N 0.044 119.958 119.950 -0.062 0.000 2.619 139 F HA 0.465 4.994 4.527 0.002 0.000 0.308 139 F C -0.375 175.396 175.800 -0.047 0.000 1.097 139 F CA -0.797 57.171 58.000 -0.054 0.000 0.953 139 F CB 2.707 41.675 39.000 -0.053 0.000 1.287 139 F HN 0.657 nan 8.300 nan 0.000 0.446 140 D N 0.131 120.623 120.400 0.153 0.000 2.569 140 D HA 0.329 4.972 4.640 0.004 0.000 0.266 140 D C 0.268 176.638 176.300 0.117 0.000 1.164 140 D CA -0.692 53.379 54.000 0.119 0.000 1.071 140 D CB 0.863 41.754 40.800 0.151 0.000 1.183 140 D HN 0.179 nan 8.370 nan 0.000 0.613 141 K N -0.898 119.528 120.400 0.044 0.000 2.525 141 K HA -0.017 4.306 4.320 0.004 0.000 0.192 141 K C 0.734 177.234 176.600 -0.167 0.000 1.029 141 K CA 0.465 56.721 56.287 -0.051 0.000 1.029 141 K CB -0.429 32.005 32.500 -0.110 0.000 0.814 141 K HN 0.500 nan 8.250 nan 0.000 0.503 142 H N -0.718 118.383 119.070 0.051 0.000 2.539 142 H HA 0.122 4.680 4.556 0.004 0.000 0.267 142 H C 1.181 176.532 175.328 0.039 0.000 0.982 142 H CA 0.671 56.742 56.048 0.038 0.000 1.146 142 H CB 0.556 30.334 29.762 0.026 0.000 1.382 142 H HN 0.386 nan 8.280 nan 0.000 0.577 143 G N 0.465 109.352 108.800 0.146 0.000 2.157 143 G HA2 -0.317 3.646 3.960 0.004 0.000 0.248 143 G HA3 -0.317 3.646 3.960 0.004 0.000 0.248 143 G C -0.175 174.808 174.900 0.138 0.000 0.979 143 G CA -0.027 45.145 45.100 0.120 0.000 0.650 143 G HN 0.460 nan 8.290 nan 0.000 0.529 144 N N -0.094 118.690 118.700 0.140 0.000 2.482 144 N HA 0.507 5.250 4.740 0.004 0.000 0.260 144 N C 0.288 175.843 175.510 0.075 0.000 1.236 144 N CA 0.105 53.201 53.050 0.076 0.000 0.938 144 N CB 0.541 39.048 38.487 0.033 0.000 1.128 144 N HN 0.497 nan 8.380 nan 0.000 0.448 145 R N 1.474 121.959 120.500 -0.024 0.000 2.686 145 R HA 0.517 4.860 4.340 0.004 0.000 0.286 145 R C -1.840 174.290 176.300 -0.282 0.000 0.969 145 R CA -0.852 55.123 56.100 -0.208 0.000 0.898 145 R CB 0.871 31.122 30.300 -0.081 0.000 1.183 145 R HN 0.419 nan 8.270 nan 0.000 0.456 146 L N 3.839 124.793 121.223 -0.449 0.000 2.294 146 L HA 0.584 4.926 4.340 0.004 0.000 0.283 146 L C -0.199 176.454 176.870 -0.362 0.000 1.015 146 L CA 0.029 54.680 54.840 -0.314 0.000 0.831 146 L CB 1.417 43.316 42.059 -0.267 0.000 1.217 146 L HN 0.804 nan 8.230 nan 0.000 0.420 147 G N 3.673 112.307 108.800 -0.276 0.000 2.531 147 G HA2 0.284 4.247 3.960 0.004 0.000 0.281 147 G HA3 0.284 4.247 3.960 0.004 0.000 0.281 147 G C 0.452 175.245 174.900 -0.178 0.000 1.382 147 G CA -0.540 44.395 45.100 -0.276 0.000 1.045 147 G HN 0.661 nan 8.290 nan 0.000 0.533 148 R N -0.925 119.493 120.500 -0.137 0.000 2.275 148 R HA 0.199 4.541 4.340 0.004 0.000 0.199 148 R C 1.637 177.947 176.300 0.017 0.000 0.989 148 R CA 0.910 56.992 56.100 -0.030 0.000 1.016 148 R CB 0.306 30.602 30.300 -0.006 0.000 0.918 148 R HN 0.781 nan 8.270 nan 0.000 0.473 149 G N -0.801 107.995 108.800 -0.007 0.000 3.288 149 G HA2 -0.237 3.726 3.960 0.004 0.000 0.195 149 G HA3 -0.237 3.726 3.960 0.004 0.000 0.195 149 G C 0.949 175.878 174.900 0.048 0.000 1.093 149 G CA 0.014 45.127 45.100 0.022 0.000 0.852 149 G HN 0.291 nan 8.290 nan 0.000 0.453 150 K N 1.072 121.548 120.400 0.126 0.000 2.404 150 K HA 0.625 4.947 4.320 0.004 0.000 0.194 150 K C 2.198 178.886 176.600 0.147 0.000 1.023 150 K CA 1.384 57.777 56.287 0.175 0.000 1.094 150 K CB -0.532 32.120 32.500 0.252 0.000 0.841 150 K HN 2.228 nan 8.250 nan 0.000 0.523 151 G N 0.866 109.645 108.800 -0.036 0.000 2.225 151 G HA2 -0.358 3.604 3.960 0.004 0.000 0.267 151 G HA3 -0.358 3.604 3.960 0.004 0.000 0.267 151 G C 0.877 175.733 174.900 -0.074 0.000 1.024 151 G CA 0.828 45.862 45.100 -0.110 0.000 0.784 151 G HN 1.079 nan 8.290 nan 0.000 0.507 152 Y N -3.009 117.306 120.300 0.025 0.000 2.242 152 Y HA 0.053 4.602 4.550 -0.002 0.000 0.291 152 Y C 2.480 178.374 175.900 -0.011 0.000 1.137 152 Y CA 1.368 59.478 58.100 0.016 0.000 1.181 152 Y CB -0.583 37.873 38.460 -0.006 0.000 0.989 152 Y HN 0.242 nan 8.280 nan 0.000 0.527 153 Y N 1.412 121.477 120.300 -0.392 0.000 2.263 153 Y HA -0.136 4.417 4.550 0.005 0.000 0.292 153 Y C 1.799 177.677 175.900 -0.038 0.000 1.130 153 Y CA 1.615 59.633 58.100 -0.136 0.000 1.179 153 Y CB -0.405 37.921 38.460 -0.224 0.000 0.998 153 Y HN 0.206 nan 8.280 nan 0.000 0.532 154 D N -0.218 120.205 120.400 0.040 0.000 2.104 154 D HA -0.226 4.417 4.640 0.004 0.000 0.194 154 D C 2.231 178.561 176.300 0.050 0.000 0.994 154 D CA 1.509 55.530 54.000 0.035 0.000 0.830 154 D CB -0.409 40.385 40.800 -0.011 0.000 0.959 154 D HN 0.333 nan 8.370 nan 0.000 0.452 155 A N -0.130 122.725 122.820 0.058 0.000 1.902 155 A HA -0.221 4.102 4.320 0.004 0.000 0.217 155 A C 2.108 179.733 177.584 0.068 0.000 1.181 155 A CA 1.253 53.331 52.037 0.068 0.000 0.623 155 A CB -1.077 17.986 19.000 0.105 0.000 0.818 155 A HN 0.377 nan 8.150 nan 0.000 0.443 156 Y N -0.104 120.183 120.300 -0.022 0.000 2.200 156 Y HA -0.147 4.409 4.550 0.010 0.000 0.290 156 Y C 1.948 177.840 175.900 -0.013 0.000 1.137 156 Y CA 1.592 59.663 58.100 -0.049 0.000 1.163 156 Y CB -0.253 38.116 38.460 -0.152 0.000 0.988 156 Y HN 0.206 nan 8.280 nan 0.000 0.518 157 L N 0.826 122.096 121.223 0.078 0.000 2.042 157 L HA -0.265 4.078 4.340 0.004 0.000 0.210 157 L C 2.277 179.109 176.870 -0.065 0.000 1.076 157 L CA 1.835 56.682 54.840 0.013 0.000 0.749 157 L CB -0.984 41.116 42.059 0.069 0.000 0.893 157 L HN 0.163 nan 8.230 nan 0.000 0.432 158 K N -0.925 119.449 120.400 -0.043 0.000 2.032 158 K HA -0.188 4.135 4.320 0.004 0.000 0.209 158 K C 2.199 178.751 176.600 -0.081 0.000 1.048 158 K CA 1.452 57.711 56.287 -0.047 0.000 0.927 158 K CB -0.252 32.235 32.500 -0.021 0.000 0.712 158 K HN 0.250 nan 8.250 nan 0.000 0.441 159 R N 0.344 120.763 120.500 -0.136 0.000 2.127 159 R HA -0.127 4.215 4.340 0.004 0.000 0.238 159 R C 2.460 178.657 176.300 -0.172 0.000 1.134 159 R CA 1.361 57.366 56.100 -0.159 0.000 0.975 159 R CB -0.532 29.619 30.300 -0.248 0.000 0.865 159 R HN 0.287 nan 8.270 nan 0.000 0.447 160 C N 0.508 119.636 119.300 -0.287 0.000 2.411 160 C HA -0.084 4.378 4.460 0.004 0.000 0.279 160 C C 2.213 177.180 174.990 -0.038 0.000 1.288 160 C CA 0.321 59.223 59.018 -0.194 0.000 1.764 160 C CB -0.828 26.795 27.740 -0.195 0.000 1.974 160 C HN 0.369 nan 8.230 nan 0.000 0.498 161 L N 1.015 122.212 121.223 -0.043 0.000 2.187 161 L HA -0.116 4.226 4.340 0.004 0.000 0.213 161 L C 2.825 179.677 176.870 -0.030 0.000 1.100 161 L CA 2.248 57.072 54.840 -0.026 0.000 0.765 161 L CB -1.775 40.265 42.059 -0.032 0.000 0.904 161 L HN 0.582 nan 8.230 nan 0.000 0.437 162 Q N -1.515 118.272 119.800 -0.022 0.000 2.415 162 Q HA -0.038 4.304 4.340 0.004 0.000 0.206 162 Q C 1.257 176.999 176.000 -0.429 0.000 0.946 162 Q CA 1.248 56.959 55.803 -0.154 0.000 0.951 162 Q CB -0.974 27.670 28.738 -0.156 0.000 1.026 162 Q HN 0.675 nan 8.270 nan 0.000 0.510 163 H N -1.683 117.348 119.070 -0.066 0.000 3.771 163 H HA 0.203 4.757 4.556 -0.003 0.000 0.260 163 H C 0.162 175.463 175.328 -0.046 0.000 1.158 163 H CA 0.553 56.568 56.048 -0.055 0.000 1.170 163 H CB 0.934 30.656 29.762 -0.067 0.000 1.539 163 H HN 0.674 nan 8.280 nan 0.000 0.634 164 Q N -0.623 119.208 119.800 0.052 0.000 2.359 164 Q HA 0.600 4.942 4.340 0.004 0.000 0.274 164 Q C 0.319 176.320 176.000 0.001 0.000 1.074 164 Q CA -0.175 55.643 55.803 0.025 0.000 0.810 164 Q CB 1.947 30.700 28.738 0.025 0.000 1.342 164 Q HN 0.157 nan 8.270 nan 0.000 0.427 165 E N 2.455 122.655 120.200 -0.001 0.000 2.028 165 E HA 0.039 4.391 4.350 0.004 0.000 0.191 165 E C 0.967 177.567 176.600 0.001 0.000 0.988 165 E CA 1.769 58.167 56.400 -0.004 0.000 0.799 165 E CB -0.607 29.092 29.700 -0.002 0.000 0.755 165 E HN 0.771 nan 8.360 nan 0.000 0.447 166 V N 1.423 121.341 119.914 0.007 0.000 2.350 166 V HA 0.506 4.629 4.120 0.004 0.000 0.276 166 V C 0.355 176.459 176.094 0.017 0.000 1.028 166 V CA -0.789 61.519 62.300 0.013 0.000 0.860 166 V CB 1.060 32.892 31.823 0.016 0.000 0.990 166 V HN 0.327 nan 8.190 nan 0.000 0.453 167 K N 5.876 126.286 120.400 0.017 0.000 2.485 167 K HA 0.284 4.606 4.320 0.004 0.000 0.277 167 K C -2.267 174.352 176.600 0.032 0.000 0.990 167 K CA -1.092 55.204 56.287 0.014 0.000 0.994 167 K CB 0.709 33.214 32.500 0.008 0.000 0.906 167 K HN 0.622 nan 8.250 nan 0.000 0.488 168 P HA -0.052 nan 4.420 nan 0.000 0.269 168 P C -1.029 176.315 177.300 0.074 0.000 1.209 168 P CA -0.021 63.111 63.100 0.053 0.000 0.776 168 P CB 0.208 31.938 31.700 0.049 0.000 0.876 169 Y N 2.196 122.475 120.300 -0.034 0.000 2.526 169 Y HA 0.210 4.764 4.550 0.006 0.000 0.330 169 Y C 0.482 176.338 175.900 -0.074 0.000 1.156 169 Y CA 0.633 58.705 58.100 -0.046 0.000 1.419 169 Y CB 0.228 38.655 38.460 -0.054 0.000 1.250 169 Y HN 0.298 nan 8.280 nan 0.000 0.540 170 T N 5.844 120.102 114.554 -0.494 0.000 2.770 170 T HA 0.516 4.868 4.350 0.004 0.000 0.283 170 T C -1.244 173.228 174.700 -0.381 0.000 0.988 170 T CA -0.857 61.067 62.100 -0.294 0.000 0.957 170 T CB 1.322 70.082 68.868 -0.180 0.000 0.930 170 T HN 0.507 nan 8.240 nan 0.000 0.443 171 L N 3.440 124.523 121.223 -0.233 0.000 2.372 171 L HA 0.784 5.127 4.340 0.004 0.000 0.273 171 L C -0.149 176.668 176.870 -0.088 0.000 0.989 171 L CA -0.767 53.968 54.840 -0.176 0.000 0.841 171 L CB 0.932 42.875 42.059 -0.194 0.000 1.225 171 L HN 0.991 nan 8.230 nan 0.000 0.414 172 A N 5.729 128.430 122.820 -0.198 0.000 2.316 172 A HA 0.752 5.074 4.320 0.004 0.000 0.284 172 A C -0.878 176.547 177.584 -0.265 0.000 1.115 172 A CA -0.418 51.405 52.037 -0.356 0.000 0.812 172 A CB 0.415 18.821 19.000 -0.989 0.000 1.064 172 A HN 0.717 nan 8.150 nan 0.000 0.489 173 L N 1.616 122.736 121.223 -0.171 0.000 2.343 173 L HA 0.670 5.012 4.340 0.004 0.000 0.278 173 L C 0.116 176.887 176.870 -0.164 0.000 0.996 173 L CA -0.309 54.475 54.840 -0.094 0.000 0.831 173 L CB 1.633 43.701 42.059 0.015 0.000 1.232 173 L HN 0.787 nan 8.230 nan 0.000 0.413 174 A N 2.834 125.564 122.820 -0.149 0.000 2.414 174 A HA 0.819 5.142 4.320 0.004 0.000 0.306 174 A C -0.845 176.715 177.584 -0.041 0.000 1.054 174 A CA -0.481 51.514 52.037 -0.071 0.000 0.724 174 A CB 0.960 19.972 19.000 0.019 0.000 1.267 174 A HN 0.412 nan 8.150 nan 0.000 0.418 175 F N 1.513 121.532 119.950 0.115 0.000 2.545 175 F HA 0.147 4.677 4.527 0.005 0.000 0.348 175 F C 2.058 177.898 175.800 0.066 0.000 1.163 175 F CA 0.150 58.204 58.000 0.090 0.000 1.331 175 F CB 0.643 39.685 39.000 0.069 0.000 1.138 175 F HN 0.775 nan 8.300 nan 0.000 0.602 176 K N 0.419 120.978 120.400 0.265 0.000 2.211 176 K HA -0.207 4.115 4.320 0.004 0.000 0.204 176 K C 1.094 177.730 176.600 0.060 0.000 1.047 176 K CA 1.915 58.271 56.287 0.115 0.000 0.935 176 K CB -0.332 32.256 32.500 0.146 0.000 0.728 176 K HN 0.547 nan 8.250 nan 0.000 0.452 177 E N 1.376 121.647 120.200 0.118 0.000 2.338 177 E HA -0.113 4.239 4.350 0.004 0.000 0.197 177 E C 1.583 178.229 176.600 0.076 0.000 1.007 177 E CA 0.973 57.414 56.400 0.070 0.000 0.849 177 E CB 0.044 29.769 29.700 0.041 0.000 0.774 177 E HN 0.428 nan 8.360 nan 0.000 0.506 178 Q N -0.190 119.686 119.800 0.127 0.000 2.392 178 Q HA 0.071 4.414 4.340 0.004 0.000 0.203 178 Q C -0.209 175.824 176.000 0.054 0.000 0.917 178 Q CA -0.063 55.807 55.803 0.111 0.000 0.939 178 Q CB 0.579 29.444 28.738 0.211 0.000 1.063 178 Q HN 0.205 nan 8.270 nan 0.000 0.516 179 I N 1.279 121.828 120.570 -0.036 0.000 2.379 179 I HA 0.036 4.209 4.170 0.004 0.000 0.290 179 I C 0.182 176.261 176.117 -0.064 0.000 1.063 179 I CA -0.370 60.863 61.300 -0.111 0.000 1.351 179 I CB -0.315 37.448 38.000 -0.394 0.000 1.410 179 I HN 0.085 nan 8.210 nan 0.000 0.505 180 C N 6.148 125.430 119.300 -0.029 0.000 2.358 180 C HA 0.295 4.757 4.460 0.004 0.000 0.354 180 C C 1.859 176.852 174.990 0.004 0.000 1.183 180 C CA -0.730 58.279 59.018 -0.015 0.000 2.150 180 C CB 1.754 29.483 27.740 -0.017 0.000 2.361 180 C HN 0.786 nan 8.230 nan 0.000 0.535 181 L N 1.129 122.359 121.223 0.012 0.000 2.017 181 L HA -0.018 4.324 4.340 0.004 0.000 0.208 181 L C 0.633 177.539 176.870 0.061 0.000 1.073 181 L CA 2.362 57.223 54.840 0.034 0.000 0.745 181 L CB -0.869 41.205 42.059 0.025 0.000 0.894 181 L HN 0.871 nan 8.230 nan 0.000 0.432 182 Q N -0.840 118.980 119.800 0.034 0.000 2.280 182 Q HA 0.421 4.763 4.340 0.004 0.000 0.259 182 Q C -1.723 174.275 176.000 -0.003 0.000 0.964 182 Q CA -0.343 55.475 55.803 0.024 0.000 0.844 182 Q CB 1.644 30.382 28.738 -0.000 0.000 1.334 182 Q HN -0.024 nan 8.270 nan 0.000 0.423 183 V N 6.378 126.288 119.914 -0.007 0.000 2.461 183 V HA 0.470 4.593 4.120 0.004 0.000 0.275 183 V C -2.007 174.061 176.094 -0.044 0.000 1.047 183 V CA -1.482 60.795 62.300 -0.038 0.000 0.955 183 V CB 1.069 32.859 31.823 -0.056 0.000 0.988 183 V HN 0.781 nan 8.190 nan 0.000 0.471 184 P HA 0.445 nan 4.420 nan 0.000 0.271 184 P C -0.515 176.757 177.300 -0.047 0.000 1.216 184 P CA 0.379 63.454 63.100 -0.042 0.000 0.771 184 P CB 0.640 32.318 31.700 -0.037 0.000 0.864 185 V N -0.499 119.389 119.914 -0.043 0.000 3.078 185 V HA 0.829 4.952 4.120 0.004 0.000 0.311 185 V C 0.062 176.135 176.094 -0.034 0.000 1.138 185 V CA -0.083 62.192 62.300 -0.042 0.000 1.007 185 V CB 1.397 33.194 31.823 -0.043 0.000 1.045 185 V HN 0.860 nan 8.190 nan 0.000 0.432 190 M N 1.169 120.760 119.600 -0.016 0.000 2.113 190 M HA 0.309 4.792 4.480 0.004 0.000 0.352 190 M C 0.329 176.628 176.300 -0.002 0.000 1.170 190 M CA -0.479 54.817 55.300 -0.006 0.000 1.053 190 M CB 1.013 33.616 32.600 0.005 0.000 1.601 190 M HN 0.225 nan 8.290 nan 0.000 0.459 191 K N 2.230 122.631 120.400 0.002 0.000 2.237 191 K HA 0.429 4.751 4.320 0.004 0.000 0.270 191 K C -0.351 176.247 176.600 -0.005 0.000 1.015 191 K CA -0.450 55.845 56.287 0.013 0.000 0.949 191 K CB 0.931 33.441 32.500 0.015 0.000 0.976 191 K HN 0.587 nan 8.250 nan 0.000 0.472 192 V N 0.352 120.267 119.914 0.002 0.000 2.863 192 V HA 0.177 4.299 4.120 0.004 0.000 0.307 192 V C 0.553 176.571 176.094 -0.127 0.000 1.061 192 V CA -0.435 61.824 62.300 -0.069 0.000 1.024 192 V CB 1.617 33.399 31.823 -0.068 0.000 1.049 192 V HN 0.815 nan 8.190 nan 0.000 0.471 193 D N 1.067 121.303 120.400 -0.272 0.000 2.144 193 D HA -0.002 4.640 4.640 0.004 0.000 0.200 193 D C 0.641 176.814 176.300 -0.212 0.000 0.978 193 D CA 1.835 55.633 54.000 -0.337 0.000 0.833 193 D CB 0.494 40.784 40.800 -0.851 0.000 0.961 193 D HN 0.897 nan 8.370 nan 0.000 0.470 194 E N -0.240 119.835 120.200 -0.208 0.000 2.335 194 E HA 0.322 4.675 4.350 0.004 0.000 0.280 194 E C -1.754 174.793 176.600 -0.089 0.000 0.918 194 E CA -0.480 55.888 56.400 -0.054 0.000 0.765 194 E CB 2.227 31.982 29.700 0.093 0.000 1.218 194 E HN -0.314 nan 8.360 nan 0.000 0.425 195 V N 5.224 125.111 119.914 -0.045 0.000 2.347 195 V HA 0.356 4.478 4.120 0.004 0.000 0.280 195 V C 0.003 176.119 176.094 0.036 0.000 1.021 195 V CA -0.651 61.590 62.300 -0.099 0.000 0.847 195 V CB 0.940 32.735 31.823 -0.045 0.000 0.990 195 V HN 0.613 nan 8.190 nan 0.000 0.444 196 L N 6.861 128.072 121.223 -0.019 0.000 2.292 196 L HA 0.654 4.997 4.340 0.004 0.000 0.284 196 L C -0.497 176.436 176.870 0.106 0.000 1.065 196 L CA -0.429 54.404 54.840 -0.012 0.000 0.806 196 L CB 0.850 42.894 42.059 -0.025 0.000 1.175 196 L HN 0.800 nan 8.230 nan 0.000 0.431 197 Y N -0.261 120.022 120.300 -0.029 0.000 2.670 197 Y HA 0.468 5.020 4.550 0.004 0.000 0.334 197 Y C -0.193 175.718 175.900 0.019 0.000 1.185 197 Y CA -1.358 56.739 58.100 -0.005 0.000 1.053 197 Y CB 0.802 39.272 38.460 0.016 0.000 1.298 197 Y HN 0.533 nan 8.280 nan 0.000 0.459 198 E N 0.000 120.306 120.200 0.177 0.000 2.725 198 E HA 0.000 4.353 4.350 0.004 0.000 0.291 198 E CA 0.000 56.459 56.400 0.098 0.000 0.976 198 E CB 0.000 29.779 29.700 0.132 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440