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 3hy6_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 LQVPVNENDM 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 A N 0.814 123.630 122.820 -0.007 0.000 1.930 2 A HA 0.290 4.608 4.320 -0.003 0.000 0.217 2 A C 2.209 179.787 177.584 -0.009 0.000 1.175 2 A CA 2.454 54.487 52.037 -0.008 0.000 0.627 2 A CB -0.691 18.305 19.000 -0.008 0.000 0.815 2 A HN 0.486 nan 8.150 nan 0.000 0.443 3 A N 0.156 122.971 122.820 -0.008 0.000 1.865 3 A HA 0.083 4.401 4.320 -0.003 0.000 0.217 3 A C 2.538 180.117 177.584 -0.009 0.000 1.191 3 A CA 2.385 54.416 52.037 -0.009 0.000 0.623 3 A CB -1.172 17.823 19.000 -0.008 0.000 0.826 3 A HN 1.109 nan 8.150 nan 0.000 0.444 4 A N -0.379 122.436 122.820 -0.008 0.000 1.933 4 A HA 0.153 4.471 4.320 -0.003 0.000 0.218 4 A C 2.481 180.060 177.584 -0.008 0.000 1.175 4 A CA 2.156 54.189 52.037 -0.007 0.000 0.628 4 A CB -0.968 18.028 19.000 -0.006 0.000 0.814 4 A HN 1.124 nan 8.150 nan 0.000 0.444 5 A N -0.621 122.194 122.820 -0.009 0.000 1.969 5 A HA 0.061 4.379 4.320 -0.003 0.000 0.218 5 A C 2.199 179.776 177.584 -0.012 0.000 1.169 5 A CA 1.614 53.645 52.037 -0.009 0.000 0.635 5 A CB -0.775 18.220 19.000 -0.009 0.000 0.810 5 A HN 0.357 nan 8.150 nan 0.000 0.445 6 V N 0.090 119.996 119.914 -0.013 0.000 2.295 6 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 6 V C 2.776 178.861 176.094 -0.016 0.000 1.049 6 V CA 2.385 64.676 62.300 -0.016 0.000 1.024 6 V CB -0.923 30.890 31.823 -0.016 0.000 0.648 6 V HN 0.571 nan 8.190 nan 0.000 0.447 7 S N -0.219 115.473 115.700 -0.013 0.000 2.383 7 S HA -0.232 4.235 4.470 -0.003 0.000 0.229 7 S C 2.201 176.794 174.600 -0.011 0.000 1.030 7 S CA 1.743 59.935 58.200 -0.013 0.000 1.002 7 S CB -0.431 62.763 63.200 -0.010 0.000 0.829 7 S HN 0.612 nan 8.310 nan 0.000 0.467 8 S N 1.625 117.318 115.700 -0.010 0.000 2.355 8 S HA -0.052 4.416 4.470 -0.003 0.000 0.222 8 S C 2.109 176.702 174.600 -0.011 0.000 1.031 8 S CA 1.155 59.349 58.200 -0.009 0.000 0.993 8 S CB -0.531 62.665 63.200 -0.008 0.000 0.859 8 S HN 0.538 nan 8.310 nan 0.000 0.453 9 A N 1.281 124.093 122.820 -0.013 0.000 1.902 9 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 9 A C 2.157 179.729 177.584 -0.020 0.000 1.181 9 A CA 1.671 53.699 52.037 -0.016 0.000 0.623 9 A CB -0.564 18.425 19.000 -0.018 0.000 0.818 9 A HN 0.631 nan 8.150 nan 0.000 0.443 10 K N -0.841 119.546 120.400 -0.022 0.000 2.025 10 K HA -0.146 4.172 4.320 -0.003 0.000 0.207 10 K C 2.411 178.998 176.600 -0.022 0.000 1.049 10 K CA 1.422 57.693 56.287 -0.027 0.000 0.933 10 K CB -0.209 32.275 32.500 -0.028 0.000 0.714 10 K HN 0.509 nan 8.250 nan 0.000 0.438 11 R N 0.851 121.342 120.500 -0.014 0.000 2.083 11 R HA -0.119 4.219 4.340 -0.003 0.000 0.237 11 R C 2.166 178.462 176.300 -0.007 0.000 1.137 11 R CA 1.887 57.983 56.100 -0.007 0.000 0.951 11 R CB -0.192 30.106 30.300 -0.003 0.000 0.851 11 R HN 0.003 nan 8.270 nan 0.000 0.434 12 S N 0.867 116.561 115.700 -0.009 0.000 2.368 12 S HA -0.121 4.347 4.470 -0.003 0.000 0.225 12 S C 1.684 176.278 174.600 -0.011 0.000 1.030 12 S CA 1.093 59.288 58.200 -0.008 0.000 0.999 12 S CB -0.237 62.957 63.200 -0.009 0.000 0.844 12 S HN 0.289 nan 8.310 nan 0.000 0.459 13 L N 1.940 123.153 121.223 -0.017 0.000 2.093 13 L HA 0.059 4.397 4.340 -0.003 0.000 0.208 13 L C 2.165 179.022 176.870 -0.023 0.000 1.085 13 L CA 1.565 56.392 54.840 -0.022 0.000 0.755 13 L CB -0.500 41.541 42.059 -0.031 0.000 0.904 13 L HN 0.121 nan 8.230 nan 0.000 0.435 14 R N -0.717 119.770 120.500 -0.022 0.000 2.083 14 R HA -0.141 4.197 4.340 -0.003 0.000 0.237 14 R C 2.177 178.476 176.300 -0.002 0.000 1.137 14 R CA 1.339 57.429 56.100 -0.016 0.000 0.951 14 R CB -1.027 29.268 30.300 -0.008 0.000 0.851 14 R HN 0.565 nan 8.270 nan 0.000 0.434 15 G N 0.873 109.673 108.800 0.001 0.000 2.418 15 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.217 15 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.217 15 G C 1.266 176.168 174.900 0.003 0.000 1.158 15 G CA 0.798 45.901 45.100 0.005 0.000 0.771 15 G HN 0.456 nan 8.290 nan 0.000 0.545 16 E N 0.155 120.354 120.200 -0.002 0.000 2.051 16 E HA -0.086 4.262 4.350 -0.003 0.000 0.192 16 E C 2.460 179.061 176.600 0.001 0.000 0.991 16 E CA 0.682 57.081 56.400 -0.002 0.000 0.799 16 E CB -0.260 29.437 29.700 -0.005 0.000 0.748 16 E HN 0.449 nan 8.360 nan 0.000 0.449 17 L N 0.668 121.890 121.223 -0.001 0.000 2.056 17 L HA -0.159 4.179 4.340 -0.003 0.000 0.207 17 L C 2.694 179.575 176.870 0.019 0.000 1.078 17 L CA 1.317 56.160 54.840 0.005 0.000 0.749 17 L CB -0.347 41.706 42.059 -0.010 0.000 0.901 17 L HN 0.067 nan 8.230 nan 0.000 0.433 18 K N -0.161 120.251 120.400 0.019 0.000 2.147 18 K HA -0.206 4.112 4.320 -0.003 0.000 0.205 18 K C 2.482 179.094 176.600 0.021 0.000 1.049 18 K CA 1.578 57.882 56.287 0.029 0.000 0.936 18 K CB -0.327 32.193 32.500 0.034 0.000 0.722 18 K HN 0.445 nan 8.250 nan 0.000 0.446 19 Q N 1.852 121.659 119.800 0.011 0.000 2.020 19 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 19 Q C 2.036 178.035 176.000 -0.001 0.000 0.982 19 Q CA 1.565 57.370 55.803 0.004 0.000 0.838 19 Q CB -0.668 28.071 28.738 0.001 0.000 0.899 19 Q HN 0.345 nan 8.270 nan 0.000 0.423 20 R N -0.303 120.197 120.500 0.000 0.000 2.091 20 R HA -0.057 4.281 4.340 -0.003 0.000 0.238 20 R C 2.522 178.810 176.300 -0.020 0.000 1.136 20 R CA 1.623 57.719 56.100 -0.007 0.000 0.959 20 R CB -0.538 29.764 30.300 0.002 0.000 0.856 20 R HN 0.536 nan 8.270 nan 0.000 0.437 21 L N -0.182 121.041 121.223 -0.000 0.000 2.027 21 L HA -0.168 4.170 4.340 -0.003 0.000 0.206 21 L C 3.193 180.050 176.870 -0.022 0.000 1.074 21 L CA 1.757 56.593 54.840 -0.006 0.000 0.745 21 L CB -0.707 41.394 42.059 0.069 0.000 0.898 21 L HN 0.215 nan 8.230 nan 0.000 0.433 22 R N 0.544 121.044 120.500 -0.000 0.000 2.127 22 R HA -0.038 4.300 4.340 -0.003 0.000 0.238 22 R C 2.087 178.374 176.300 -0.021 0.000 1.134 22 R CA 1.586 57.684 56.100 -0.003 0.000 0.975 22 R CB -1.678 28.625 30.300 0.004 0.000 0.865 22 R HN 0.509 nan 8.270 nan 0.000 0.447 23 A N -0.206 122.596 122.820 -0.029 0.000 2.238 23 A HA 0.412 4.730 4.320 -0.003 0.000 0.208 23 A C 1.051 178.603 177.584 -0.053 0.000 1.177 23 A CA -0.036 51.981 52.037 -0.034 0.000 0.804 23 A CB -0.107 18.877 19.000 -0.027 0.000 0.823 23 A HN 0.568 nan 8.150 nan 0.000 0.482 24 M N 1.484 121.034 119.600 -0.083 0.000 2.235 24 M HA 0.201 4.678 4.480 -0.003 0.000 0.351 24 M C 0.668 176.911 176.300 -0.095 0.000 1.178 24 M CA -0.321 54.904 55.300 -0.124 0.000 1.143 24 M CB 1.328 33.781 32.600 -0.244 0.000 1.530 24 M HN 0.395 nan 8.290 nan 0.000 0.461 25 S N 1.946 117.598 115.700 -0.081 0.000 2.585 25 S HA 0.305 4.773 4.470 -0.003 0.000 0.273 25 S C 1.047 175.615 174.600 -0.054 0.000 1.339 25 S CA -0.307 57.861 58.200 -0.053 0.000 1.028 25 S CB 1.178 64.355 63.200 -0.038 0.000 0.906 25 S HN 0.774 nan 8.310 nan 0.000 0.528 26 A N 1.530 124.334 122.820 -0.026 0.000 1.972 26 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 26 A C 2.150 179.734 177.584 -0.001 0.000 1.169 26 A CA 1.473 53.506 52.037 -0.008 0.000 0.635 26 A CB -0.936 18.068 19.000 0.006 0.000 0.810 26 A HN 1.027 nan 8.150 nan 0.000 0.446 27 E N -0.567 119.629 120.200 -0.006 0.000 2.299 27 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 27 E C 1.697 178.297 176.600 0.000 0.000 0.998 27 E CA 0.988 57.390 56.400 0.003 0.000 0.851 27 E CB -0.218 29.483 29.700 0.002 0.000 0.795 27 E HN 0.537 nan 8.360 nan 0.000 0.492 28 E N 1.943 122.128 120.200 -0.024 0.000 2.107 28 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 28 E C 2.068 178.643 176.600 -0.043 0.000 0.982 28 E CA 1.033 57.411 56.400 -0.037 0.000 0.809 28 E CB 0.022 29.680 29.700 -0.070 0.000 0.756 28 E HN 0.207 nan 8.360 nan 0.000 0.459 29 R N -0.125 120.328 120.500 -0.078 0.000 2.073 29 R HA -0.068 4.270 4.340 -0.003 0.000 0.234 29 R C 2.516 178.926 176.300 0.185 0.000 1.134 29 R CA 1.601 57.697 56.100 -0.007 0.000 0.952 29 R CB -0.521 29.785 30.300 0.010 0.000 0.850 29 R HN 0.253 nan 8.270 nan 0.000 0.433 30 L N 0.146 121.430 121.223 0.102 0.000 2.131 30 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 30 L C 2.773 179.692 176.870 0.082 0.000 1.092 30 L CA 1.195 56.088 54.840 0.089 0.000 0.759 30 L CB -0.371 41.720 42.059 0.052 0.000 0.903 30 L HN 0.194 nan 8.230 nan 0.000 0.435 31 R N 0.062 120.607 120.500 0.075 0.000 2.057 31 R HA -0.145 4.193 4.340 -0.003 0.000 0.229 31 R C 2.283 178.638 176.300 0.092 0.000 1.136 31 R CA 1.404 57.543 56.100 0.065 0.000 0.952 31 R CB -0.109 30.219 30.300 0.046 0.000 0.848 31 R HN 0.406 nan 8.270 nan 0.000 0.430 32 Q N -0.332 119.558 119.800 0.149 0.000 2.226 32 Q HA -0.080 4.258 4.340 -0.003 0.000 0.204 32 Q C 2.088 178.182 176.000 0.157 0.000 0.975 32 Q CA 1.486 57.406 55.803 0.194 0.000 0.866 32 Q CB 0.137 29.087 28.738 0.353 0.000 0.915 32 Q HN 0.282 nan 8.270 nan 0.000 0.440 33 S N 0.517 116.316 115.700 0.165 0.000 2.368 33 S HA -0.084 4.384 4.470 -0.003 0.000 0.224 33 S C 1.783 176.392 174.600 0.014 0.000 1.029 33 S CA 0.891 59.134 58.200 0.072 0.000 0.988 33 S CB -0.026 63.230 63.200 0.092 0.000 0.838 33 S HN 0.309 nan 8.310 nan 0.000 0.462 34 R N 0.454 120.971 120.500 0.028 0.000 2.092 34 R HA -0.018 4.320 4.340 -0.003 0.000 0.231 34 R C 2.156 178.456 176.300 0.000 0.000 1.119 34 R CA 1.083 57.187 56.100 0.005 0.000 0.970 34 R CB -0.485 29.824 30.300 0.014 0.000 0.864 34 R HN 0.233 nan 8.270 nan 0.000 0.440 35 V N 0.915 120.840 119.914 0.020 0.000 2.358 35 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 35 V C 2.019 178.111 176.094 -0.004 0.000 1.047 35 V CA 1.473 63.782 62.300 0.015 0.000 1.035 35 V CB -0.323 31.522 31.823 0.037 0.000 0.658 35 V HN 0.172 nan 8.190 nan 0.000 0.452 36 L N -0.187 121.031 121.223 -0.009 0.000 2.056 36 L HA -0.087 4.251 4.340 -0.003 0.000 0.207 36 L C 2.628 179.451 176.870 -0.079 0.000 1.078 36 L CA 1.741 56.557 54.840 -0.039 0.000 0.749 36 L CB -0.913 41.116 42.059 -0.049 0.000 0.901 36 L HN 0.228 nan 8.230 nan 0.000 0.433 37 S N -0.801 114.842 115.700 -0.096 0.000 2.359 37 S HA -0.248 4.220 4.470 -0.003 0.000 0.223 37 S C 1.928 176.461 174.600 -0.112 0.000 1.039 37 S CA 1.269 59.387 58.200 -0.137 0.000 1.042 37 S CB -0.280 62.853 63.200 -0.111 0.000 0.915 37 S HN 0.454 nan 8.310 nan 0.000 0.439 38 Q N 1.084 120.846 119.800 -0.063 0.000 2.084 38 Q HA -0.035 4.303 4.340 -0.003 0.000 0.202 38 Q C 2.071 178.054 176.000 -0.028 0.000 0.978 38 Q CA 1.233 57.013 55.803 -0.040 0.000 0.844 38 Q CB -0.417 28.309 28.738 -0.020 0.000 0.898 38 Q HN 0.548 nan 8.270 nan 0.000 0.426 39 K N -0.013 120.373 120.400 -0.023 0.000 2.097 39 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 39 K C 2.174 178.794 176.600 0.034 0.000 1.049 39 K CA 1.098 57.389 56.287 0.006 0.000 0.933 39 K CB -0.025 32.476 32.500 0.002 0.000 0.717 39 K HN -0.022 nan 8.250 nan 0.000 0.442 40 V N 1.560 121.449 119.914 -0.041 0.000 2.379 40 V HA -0.199 3.919 4.120 -0.003 0.000 0.245 40 V C 2.049 178.040 176.094 -0.171 0.000 1.044 40 V CA 1.245 63.487 62.300 -0.096 0.000 1.036 40 V CB -0.320 31.370 31.823 -0.221 0.000 0.664 40 V HN 0.252 nan 8.190 nan 0.000 0.453 41 I N 0.907 121.368 120.570 -0.180 0.000 2.361 41 I HA -0.137 4.031 4.170 -0.003 0.000 0.251 41 I C 2.463 178.647 176.117 0.111 0.000 1.133 41 I CA 1.765 63.022 61.300 -0.072 0.000 1.413 41 I CB -1.712 36.264 38.000 -0.040 0.000 1.073 41 I HN 0.310 nan 8.210 nan 0.000 0.424 42 A N -0.790 122.077 122.820 0.077 0.000 2.169 42 A HA -0.092 4.226 4.320 -0.003 0.000 0.212 42 A C 1.249 178.895 177.584 0.103 0.000 1.153 42 A CA 0.185 52.268 52.037 0.077 0.000 0.756 42 A CB -0.780 18.240 19.000 0.033 0.000 0.813 42 A HN 0.393 nan 8.150 nan 0.000 0.471 43 H N 1.014 120.126 119.070 0.071 0.000 2.722 43 H HA 0.179 4.733 4.556 -0.003 0.000 0.328 43 H C 1.460 176.830 175.328 0.070 0.000 1.067 43 H CA 0.658 56.743 56.048 0.062 0.000 1.447 43 H CB 1.324 31.131 29.762 0.075 0.000 1.469 43 H HN 0.369 nan 8.280 nan 0.000 0.544 44 S N 3.657 119.266 115.700 -0.150 0.000 2.383 44 S HA -0.117 4.351 4.470 -0.003 0.000 0.227 44 S C 1.465 176.053 174.600 -0.020 0.000 1.026 44 S CA 0.659 58.809 58.200 -0.082 0.000 0.981 44 S CB 0.151 63.252 63.200 -0.164 0.000 0.818 44 S HN 0.627 nan 8.310 nan 0.000 0.472 45 E N 0.581 120.809 120.200 0.047 0.000 2.152 45 E HA -0.050 4.298 4.350 -0.003 0.000 0.192 45 E C 1.706 178.321 176.600 0.025 0.000 0.983 45 E CA 0.924 57.281 56.400 -0.073 0.000 0.818 45 E CB -0.462 28.988 29.700 -0.417 0.000 0.758 45 E HN 0.807 nan 8.360 nan 0.000 0.467 46 Y N 2.002 122.346 120.300 0.073 0.000 2.163 46 Y HA -0.182 4.365 4.550 -0.005 0.000 0.288 46 Y C 2.239 178.158 175.900 0.033 0.000 1.136 46 Y CA 1.619 59.740 58.100 0.034 0.000 1.147 46 Y CB -0.055 38.471 38.460 0.110 0.000 0.987 46 Y HN -0.074 nan 8.280 nan 0.000 0.509 47 Q N 0.758 120.540 119.800 -0.028 0.000 2.170 47 Q HA -0.174 4.164 4.340 -0.003 0.000 0.203 47 Q C 1.975 177.872 176.000 -0.173 0.000 0.976 47 Q CA 1.855 57.575 55.803 -0.139 0.000 0.858 47 Q CB -0.227 28.521 28.738 0.018 0.000 0.907 47 Q HN 0.580 nan 8.270 nan 0.000 0.433 48 K N 0.771 121.096 120.400 -0.125 0.000 2.305 48 K HA 0.016 4.334 4.320 -0.003 0.000 0.199 48 K C 0.982 177.508 176.600 -0.123 0.000 1.047 48 K CA 0.310 56.531 56.287 -0.109 0.000 0.976 48 K CB 0.150 32.597 32.500 -0.088 0.000 0.765 48 K HN 0.087 nan 8.250 nan 0.000 0.474 49 S N 1.021 116.626 115.700 -0.158 0.000 2.549 49 S HA 0.132 4.600 4.470 -0.003 0.000 0.279 49 S C 0.454 174.972 174.600 -0.137 0.000 1.321 49 S CA -0.458 57.666 58.200 -0.128 0.000 1.054 49 S CB 1.401 64.532 63.200 -0.115 0.000 0.899 49 S HN 0.104 nan 8.310 nan 0.000 0.497 50 K N 1.929 122.286 120.400 -0.073 0.000 2.313 50 K HA 0.199 4.517 4.320 -0.003 0.000 0.197 50 K C 0.259 176.853 176.600 -0.011 0.000 1.061 50 K CA 0.366 56.621 56.287 -0.054 0.000 0.980 50 K CB 0.244 32.727 32.500 -0.028 0.000 0.888 50 K HN 0.520 nan 8.250 nan 0.000 0.502 51 R N 1.115 121.636 120.500 0.035 0.000 2.360 51 R HA 0.452 4.790 4.340 -0.003 0.000 0.318 51 R C -1.241 175.146 176.300 0.145 0.000 0.950 51 R CA -0.323 55.860 56.100 0.139 0.000 0.837 51 R CB 1.722 32.118 30.300 0.160 0.000 1.165 51 R HN 0.046 nan 8.270 nan 0.000 0.458 52 I N 1.028 121.724 120.570 0.210 0.000 2.545 52 I HA 0.332 4.500 4.170 -0.003 0.000 0.292 52 I C -0.820 175.469 176.117 0.286 0.000 1.040 52 I CA -0.441 60.975 61.300 0.194 0.000 1.068 52 I CB 2.179 40.278 38.000 0.165 0.000 1.251 52 I HN 0.512 nan 8.210 nan 0.000 0.424 53 S N 7.846 123.691 115.700 0.242 0.000 2.433 53 S HA 0.628 5.096 4.470 -0.003 0.000 0.310 53 S C -0.855 173.931 174.600 0.309 0.000 1.097 53 S CA -0.530 57.816 58.200 0.243 0.000 1.103 53 S CB 0.729 64.027 63.200 0.163 0.000 0.992 53 S HN 0.565 nan 8.310 nan 0.000 0.469 54 I N 5.265 125.973 120.570 0.231 0.000 2.730 54 I HA 0.644 4.812 4.170 -0.003 0.000 0.298 54 I C -0.933 175.234 176.117 0.084 0.000 1.089 54 I CA -1.535 59.847 61.300 0.136 0.000 1.041 54 I CB 1.521 39.463 38.000 -0.096 0.000 1.235 54 I HN 0.739 nan 8.210 nan 0.000 0.423 55 F N 5.825 125.825 119.950 0.082 0.000 2.371 55 F HA 0.649 5.174 4.527 -0.003 0.000 0.329 55 F C -1.187 174.633 175.800 0.033 0.000 1.107 55 F CA -0.943 57.101 58.000 0.073 0.000 1.137 55 F CB 0.342 39.402 39.000 0.100 0.000 1.214 55 F HN 0.089 nan 8.300 nan 0.000 0.536 56 L N 2.823 124.180 121.223 0.223 0.000 2.276 56 L HA 0.335 4.673 4.340 -0.003 0.000 0.286 56 L C 0.017 177.040 176.870 0.255 0.000 1.061 56 L CA -0.658 54.267 54.840 0.142 0.000 0.807 56 L CB 1.158 43.291 42.059 0.123 0.000 1.177 56 L HN 0.720 nan 8.230 nan 0.000 0.429 57 S N 4.031 119.847 115.700 0.194 0.000 2.531 57 S HA 0.385 4.853 4.470 -0.003 0.000 0.279 57 S C 0.226 174.950 174.600 0.206 0.000 1.305 57 S CA -0.467 57.890 58.200 0.261 0.000 1.058 57 S CB 0.758 64.061 63.200 0.171 0.000 0.899 57 S HN 0.447 nan 8.310 nan 0.000 0.493 58 M N 2.592 122.318 119.600 0.209 0.000 2.159 58 M HA 0.193 4.671 4.480 -0.003 0.000 0.293 58 M C 1.418 177.826 176.300 0.179 0.000 1.186 58 M CA -0.578 54.833 55.300 0.185 0.000 1.073 58 M CB 0.278 32.991 32.600 0.188 0.000 1.419 58 M HN 0.518 nan 8.290 nan 0.000 0.490 59 Q N 0.975 120.872 119.800 0.161 0.000 2.291 59 Q HA -0.116 4.222 4.340 -0.003 0.000 0.205 59 Q C 0.560 176.665 176.000 0.175 0.000 0.970 59 Q CA 1.143 57.033 55.803 0.145 0.000 0.876 59 Q CB -0.364 28.437 28.738 0.105 0.000 0.935 59 Q HN 0.686 nan 8.270 nan 0.000 0.455 60 D N -0.622 119.895 120.400 0.195 0.000 2.388 60 D HA 0.088 4.726 4.640 -0.003 0.000 0.221 60 D C -0.258 176.262 176.300 0.366 0.000 1.133 60 D CA -0.061 54.085 54.000 0.243 0.000 0.831 60 D CB 0.051 40.954 40.800 0.171 0.000 0.962 60 D HN 0.058 nan 8.370 nan 0.000 0.502 61 E N 0.177 120.570 120.200 0.321 0.000 2.256 61 E HA 0.307 4.654 4.350 -0.003 0.000 0.267 61 E C 0.084 176.732 176.600 0.080 0.000 0.892 61 E CA -1.131 55.376 56.400 0.178 0.000 0.775 61 E CB 2.182 31.976 29.700 0.157 0.000 1.207 61 E HN -0.047 nan 8.360 nan 0.000 0.420 62 I N 2.594 122.928 120.570 -0.394 0.000 2.996 62 I HA -0.151 4.016 4.170 -0.003 0.000 0.310 62 I C 0.654 176.762 176.117 -0.015 0.000 1.225 62 I CA 0.775 61.868 61.300 -0.346 0.000 1.442 62 I CB -0.344 37.441 38.000 -0.358 0.000 1.334 62 I HN 0.626 nan 8.210 nan 0.000 0.550 63 E N 5.117 125.331 120.200 0.023 0.000 2.257 63 E HA 0.056 4.404 4.350 -0.003 0.000 0.278 63 E C 0.898 177.428 176.600 -0.117 0.000 1.049 63 E CA -0.084 56.318 56.400 0.003 0.000 0.876 63 E CB 0.707 30.433 29.700 0.042 0.000 1.035 63 E HN 0.642 nan 8.360 nan 0.000 0.419 64 T N 0.468 114.903 114.554 -0.198 0.000 3.086 64 T HA 0.082 4.430 4.350 -0.003 0.000 0.250 64 T C 1.322 175.876 174.700 -0.242 0.000 1.074 64 T CA 0.285 62.174 62.100 -0.350 0.000 0.988 64 T CB -0.006 68.492 68.868 -0.616 0.000 0.988 64 T HN 0.585 nan 8.240 nan 0.000 0.530 65 E N 1.714 121.834 120.200 -0.133 0.000 2.086 65 E HA -0.281 4.067 4.350 -0.003 0.000 0.200 65 E C 2.105 178.661 176.600 -0.073 0.000 1.012 65 E CA 1.643 57.997 56.400 -0.077 0.000 0.812 65 E CB -0.136 29.542 29.700 -0.036 0.000 0.743 65 E HN 0.744 nan 8.360 nan 0.000 0.453 66 E N -0.009 120.139 120.200 -0.087 0.000 2.152 66 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 66 E C 2.160 178.697 176.600 -0.105 0.000 0.983 66 E CA 0.916 57.272 56.400 -0.073 0.000 0.818 66 E CB -0.046 29.614 29.700 -0.067 0.000 0.758 66 E HN 0.369 nan 8.360 nan 0.000 0.467 67 I N 0.844 121.298 120.570 -0.194 0.000 2.163 67 I HA -0.308 3.860 4.170 -0.003 0.000 0.243 67 I C 2.391 178.415 176.117 -0.154 0.000 1.085 67 I CA 1.055 62.193 61.300 -0.270 0.000 1.347 67 I CB -0.350 37.335 38.000 -0.525 0.000 1.044 67 I HN 0.171 nan 8.210 nan 0.000 0.408 68 I N 0.827 121.319 120.570 -0.131 0.000 2.194 68 I HA -0.328 3.840 4.170 -0.003 0.000 0.246 68 I C 2.570 178.777 176.117 0.151 0.000 1.093 68 I CA 1.636 62.933 61.300 -0.004 0.000 1.355 68 I CB -0.432 37.590 38.000 0.037 0.000 1.046 68 I HN 0.185 nan 8.210 nan 0.000 0.413 69 K N 0.315 120.777 120.400 0.104 0.000 2.032 69 K HA -0.255 4.063 4.320 -0.003 0.000 0.209 69 K C 1.810 178.491 176.600 0.135 0.000 1.048 69 K CA 2.129 58.495 56.287 0.133 0.000 0.927 69 K CB -0.307 32.225 32.500 0.054 0.000 0.712 69 K HN 0.264 nan 8.250 nan 0.000 0.441 70 D N 0.805 121.253 120.400 0.080 0.000 2.117 70 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 70 D C 1.770 178.158 176.300 0.147 0.000 0.987 70 D CA 0.971 55.034 54.000 0.106 0.000 0.829 70 D CB 0.021 40.871 40.800 0.084 0.000 0.961 70 D HN 0.084 nan 8.370 nan 0.000 0.460 71 I N -0.423 120.221 120.570 0.123 0.000 2.145 71 I HA -0.324 3.844 4.170 -0.003 0.000 0.244 71 I C 1.722 177.768 176.117 -0.120 0.000 1.075 71 I CA 1.101 62.400 61.300 -0.001 0.000 1.332 71 I CB -0.270 37.634 38.000 -0.160 0.000 1.033 71 I HN 0.093 nan 8.210 nan 0.000 0.410 72 F N 0.342 120.307 119.950 0.025 0.000 2.367 72 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 72 F C 2.598 178.399 175.800 0.002 0.000 1.094 72 F CA 0.933 58.932 58.000 -0.002 0.000 1.409 72 F CB -0.473 38.518 39.000 -0.016 0.000 1.064 72 F HN 0.064 nan 8.300 nan 0.000 0.528 73 Q N -0.120 119.786 119.800 0.177 0.000 2.224 73 Q HA -0.097 4.241 4.340 -0.003 0.000 0.203 73 Q C 1.521 177.561 176.000 0.068 0.000 0.970 73 Q CA 1.003 56.869 55.803 0.105 0.000 0.865 73 Q CB -0.103 28.687 28.738 0.087 0.000 0.922 73 Q HN 0.380 nan 8.270 nan 0.000 0.445 74 R N -0.426 120.104 120.500 0.051 0.000 2.388 74 R HA 0.134 4.471 4.340 -0.003 0.000 0.247 74 R C 0.591 176.880 176.300 -0.018 0.000 0.931 74 R CA 0.398 56.504 56.100 0.009 0.000 1.082 74 R CB 0.506 30.799 30.300 -0.012 0.000 1.135 74 R HN 0.244 nan 8.270 nan 0.000 0.525 75 G N 2.417 111.221 108.800 0.007 0.000 2.305 75 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.287 75 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.287 75 G C -0.181 174.689 174.900 -0.051 0.000 1.036 75 G CA 0.422 45.522 45.100 0.000 0.000 0.887 75 G HN 0.287 nan 8.290 nan 0.000 0.505 76 K N -0.427 119.905 120.400 -0.112 0.000 2.118 76 K HA 0.478 4.796 4.320 -0.003 0.000 0.264 76 K C 0.790 177.276 176.600 -0.191 0.000 1.000 76 K CA -0.885 55.314 56.287 -0.146 0.000 0.929 76 K CB 0.988 33.382 32.500 -0.177 0.000 1.021 76 K HN 0.077 nan 8.250 nan 0.000 0.463 77 I N 2.013 122.508 120.570 -0.125 0.000 2.337 77 I HA 0.031 4.199 4.170 -0.003 0.000 0.291 77 I C 0.298 176.254 176.117 -0.268 0.000 1.046 77 I CA -0.514 60.682 61.300 -0.173 0.000 1.324 77 I CB 0.281 38.262 38.000 -0.031 0.000 1.409 77 I HN 0.590 nan 8.210 nan 0.000 0.494 78 C N 8.213 127.223 119.300 -0.484 0.000 2.295 78 C HA 0.643 5.101 4.460 -0.003 0.000 0.331 78 C C -0.268 174.406 174.990 -0.526 0.000 1.280 78 C CA -0.358 58.404 59.018 -0.427 0.000 1.746 78 C CB -0.564 26.799 27.740 -0.629 0.000 2.328 78 C HN 0.553 nan 8.230 nan 0.000 0.521 79 F N 6.263 126.196 119.950 -0.027 0.000 2.532 79 F HA 0.688 5.217 4.527 0.002 0.000 0.321 79 F C 0.400 176.184 175.800 -0.025 0.000 1.089 79 F CA -0.746 57.243 58.000 -0.017 0.000 0.926 79 F CB 1.250 40.235 39.000 -0.025 0.000 1.168 79 F HN 0.556 nan 8.300 nan 0.000 0.459 80 I N -0.075 120.566 120.570 0.120 0.000 2.846 80 I HA 0.731 4.899 4.170 -0.003 0.000 0.307 80 I C -2.958 173.104 176.117 -0.092 0.000 1.053 80 I CA -3.080 58.240 61.300 0.033 0.000 1.050 80 I CB 2.112 40.134 38.000 0.037 0.000 1.239 80 I HN 0.204 nan 8.210 nan 0.000 0.439 81 P HA 0.141 nan 4.420 nan 0.000 0.268 81 P C -1.235 175.770 177.300 -0.491 0.000 1.204 81 P CA -0.152 62.622 63.100 -0.543 0.000 0.768 81 P CB 0.424 31.666 31.700 -0.763 0.000 0.842 82 R N 3.654 123.822 120.500 -0.552 0.000 2.422 82 R HA 0.312 4.650 4.340 -0.003 0.000 0.307 82 R C -0.950 175.049 176.300 -0.502 0.000 1.004 82 R CA -0.628 55.255 56.100 -0.362 0.000 0.882 82 R CB 0.303 30.507 30.300 -0.161 0.000 1.164 82 R HN 0.401 nan 8.270 nan 0.000 0.489 83 Y N 2.338 122.388 120.300 -0.416 0.000 2.304 83 Y HA 0.342 4.888 4.550 -0.007 0.000 0.328 83 Y C 0.761 176.389 175.900 -0.452 0.000 1.123 83 Y CA -0.682 56.989 58.100 -0.715 0.000 1.218 83 Y CB 0.930 38.571 38.460 -1.366 0.000 1.207 83 Y HN 0.168 nan 8.280 nan 0.000 0.495 84 R N 3.733 124.176 120.500 -0.095 0.000 2.280 84 R HA 0.158 4.496 4.340 -0.003 0.000 0.326 84 R C -0.120 176.285 176.300 0.175 0.000 1.080 84 R CA -0.310 55.868 56.100 0.131 0.000 1.002 84 R CB -0.037 30.422 30.300 0.264 0.000 1.136 84 R HN 0.822 nan 8.270 nan 0.000 0.509 85 F N 1.200 121.291 119.950 0.236 0.000 2.408 85 F HA -0.197 4.331 4.527 0.003 0.000 0.300 85 F C 2.115 178.040 175.800 0.208 0.000 1.090 85 F CA 1.003 59.156 58.000 0.254 0.000 1.427 85 F CB 0.108 39.233 39.000 0.208 0.000 1.070 85 F HN 0.402 nan 8.300 nan 0.000 0.549 86 Q N 0.286 120.268 119.800 0.303 0.000 2.077 86 Q HA -0.134 4.204 4.340 -0.003 0.000 0.206 86 Q C 1.390 177.480 176.000 0.150 0.000 0.989 86 Q CA 1.690 57.610 55.803 0.196 0.000 0.853 86 Q CB -0.309 28.517 28.738 0.147 0.000 0.907 86 Q HN 0.466 nan 8.270 nan 0.000 0.418 87 S N -0.146 115.644 115.700 0.150 0.000 2.837 87 S HA 0.304 4.772 4.470 -0.003 0.000 0.314 87 S C 0.112 174.700 174.600 -0.020 0.000 1.098 87 S CA -0.562 57.682 58.200 0.073 0.000 0.903 87 S CB 0.376 63.623 63.200 0.078 0.000 1.310 87 S HN 0.322 nan 8.310 nan 0.000 0.581 88 N N 0.470 119.088 118.700 -0.137 0.000 2.484 88 N HA 0.100 4.838 4.740 -0.003 0.000 0.245 88 N C -0.558 174.968 175.510 0.026 0.000 1.184 88 N CA -0.150 52.643 53.050 -0.427 0.000 0.884 88 N CB -0.932 37.353 38.487 -0.338 0.000 1.182 88 N HN 0.764 nan 8.380 nan 0.000 0.493 89 H N 1.148 120.331 119.070 0.188 0.000 2.467 89 H HA 0.528 5.077 4.556 -0.012 0.000 0.326 89 H C -0.182 175.259 175.328 0.189 0.000 1.094 89 H CA -0.783 55.381 56.048 0.194 0.000 1.253 89 H CB 0.886 30.705 29.762 0.095 0.000 1.439 89 H HN 0.338 nan 8.280 nan 0.000 0.479 90 M N 3.232 122.494 119.600 -0.563 0.000 2.484 90 M HA 0.538 5.016 4.480 -0.003 0.000 0.289 90 M C -1.889 173.983 176.300 -0.714 0.000 1.206 90 M CA -0.848 54.027 55.300 -0.709 0.000 0.892 90 M CB 2.914 35.039 32.600 -0.792 0.000 1.712 90 M HN 0.364 nan 8.290 nan 0.000 0.462 91 D N 2.728 122.790 120.400 -0.563 0.000 2.414 91 D HA 0.576 5.214 4.640 -0.003 0.000 0.241 91 D C -0.827 175.216 176.300 -0.428 0.000 1.008 91 D CA -0.422 53.386 54.000 -0.320 0.000 1.001 91 D CB 1.927 42.647 40.800 -0.133 0.000 1.277 91 D HN 0.567 nan 8.370 nan 0.000 0.538 92 M N 1.556 120.982 119.600 -0.291 0.000 2.114 92 M HA 0.277 4.755 4.480 -0.003 0.000 0.332 92 M C -0.404 175.925 176.300 0.049 0.000 1.014 92 M CA -0.994 54.181 55.300 -0.209 0.000 0.956 92 M CB 1.106 33.558 32.600 -0.247 0.000 1.551 92 M HN 0.199 nan 8.290 nan 0.000 0.427 93 V N 1.860 121.850 119.914 0.126 0.000 2.581 93 V HA 0.652 4.770 4.120 -0.003 0.000 0.303 93 V C -0.044 176.183 176.094 0.223 0.000 1.041 93 V CA -1.108 61.313 62.300 0.202 0.000 0.907 93 V CB 1.945 33.805 31.823 0.061 0.000 0.994 93 V HN 0.948 nan 8.190 nan 0.000 0.442 94 R N 3.837 124.427 120.500 0.151 0.000 2.401 94 R HA 0.567 4.905 4.340 -0.003 0.000 0.299 94 R C -0.241 175.993 176.300 -0.110 0.000 1.064 94 R CA -0.256 55.688 56.100 -0.261 0.000 1.000 94 R CB 0.454 30.564 30.300 -0.316 0.000 0.973 94 R HN 0.939 nan 8.270 nan 0.000 0.438 95 I N 0.638 121.154 120.570 -0.089 0.000 2.607 95 I HA 0.357 4.525 4.170 -0.003 0.000 0.305 95 I C 0.131 176.322 176.117 0.123 0.000 0.995 95 I CA -0.642 60.679 61.300 0.035 0.000 1.148 95 I CB 2.248 40.306 38.000 0.097 0.000 1.323 95 I HN 0.582 nan 8.210 nan 0.000 0.461 96 E N 2.710 122.933 120.200 0.038 0.000 2.498 96 E HA 0.154 4.502 4.350 -0.003 0.000 0.203 96 E C -0.142 176.288 176.600 -0.283 0.000 1.013 96 E CA 0.195 56.609 56.400 0.023 0.000 0.927 96 E CB 0.658 30.343 29.700 -0.025 0.000 1.012 96 E HN 0.816 nan 8.360 nan 0.000 0.482 97 S N -0.689 114.604 115.700 -0.678 0.000 2.578 97 S HA 0.273 4.741 4.470 -0.003 0.000 0.272 97 S C -2.761 171.277 174.600 -0.936 0.000 1.145 97 S CA -1.058 56.426 58.200 -1.193 0.000 0.835 97 S CB 1.952 64.831 63.200 -0.534 0.000 1.104 97 S HN -0.329 nan 8.310 nan 0.000 0.458 98 P HA 0.064 nan 4.420 nan 0.000 0.221 98 P C 0.763 177.963 177.300 -0.167 0.000 1.150 98 P CA 1.140 64.083 63.100 -0.261 0.000 0.800 98 P CB 0.021 31.641 31.700 -0.133 0.000 0.787 99 E N -0.467 119.615 120.200 -0.197 0.000 2.285 99 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 99 E C 1.930 178.473 176.600 -0.096 0.000 0.997 99 E CA 0.561 56.889 56.400 -0.119 0.000 0.845 99 E CB -0.588 29.044 29.700 -0.112 0.000 0.782 99 E HN 0.425 nan 8.360 nan 0.000 0.491 100 E N 0.844 120.971 120.200 -0.121 0.000 2.153 100 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 100 E C 1.756 178.333 176.600 -0.039 0.000 0.988 100 E CA 0.842 57.196 56.400 -0.077 0.000 0.811 100 E CB -0.102 29.547 29.700 -0.087 0.000 0.746 100 E HN 0.279 nan 8.360 nan 0.000 0.466 101 I N 0.843 121.392 120.570 -0.034 0.000 2.335 101 I HA -0.265 3.903 4.170 -0.003 0.000 0.251 101 I C 2.355 178.475 176.117 0.005 0.000 1.129 101 I CA 0.984 62.284 61.300 0.000 0.000 1.402 101 I CB -0.171 37.837 38.000 0.012 0.000 1.069 101 I HN 0.073 nan 8.210 nan 0.000 0.424 102 S N 0.384 116.078 115.700 -0.009 0.000 2.447 102 S HA 0.040 4.508 4.470 -0.003 0.000 0.233 102 S C 1.753 176.354 174.600 0.002 0.000 1.006 102 S CA 0.880 59.078 58.200 -0.002 0.000 0.957 102 S CB -0.048 63.145 63.200 -0.012 0.000 0.773 102 S HN 0.387 nan 8.310 nan 0.000 0.507 103 L N 0.498 121.720 121.223 -0.002 0.000 2.590 103 L HA 0.300 4.638 4.340 -0.003 0.000 0.227 103 L C 0.300 177.177 176.870 0.012 0.000 1.099 103 L CA -0.041 54.800 54.840 0.002 0.000 0.872 103 L CB -0.242 41.813 42.059 -0.006 0.000 1.088 103 L HN 0.157 nan 8.230 nan 0.000 0.479 104 L N 2.077 123.310 121.223 0.018 0.000 2.483 104 L HA 0.111 4.449 4.340 -0.003 0.000 0.276 104 L C -1.674 175.219 176.870 0.038 0.000 1.213 104 L CA -1.446 53.412 54.840 0.030 0.000 0.843 104 L CB -0.079 42.004 42.059 0.039 0.000 1.107 104 L HN -0.099 nan 8.230 nan 0.000 0.487 105 P HA 0.209 nan 4.420 nan 0.000 0.274 105 P C -1.272 176.068 177.300 0.067 0.000 1.246 105 P CA -0.418 62.711 63.100 0.049 0.000 0.795 105 P CB 0.831 32.561 31.700 0.049 0.000 1.006 106 K N -0.270 120.168 120.400 0.065 0.000 2.267 106 K HA 0.479 4.797 4.320 -0.003 0.000 0.246 106 K C 0.655 177.304 176.600 0.083 0.000 0.954 106 K CA -0.663 55.676 56.287 0.086 0.000 0.824 106 K CB 1.375 33.919 32.500 0.074 0.000 1.167 106 K HN 0.495 nan 8.250 nan 0.000 0.431 107 T N -2.385 112.245 114.554 0.126 0.000 2.814 107 T HA 0.036 4.384 4.350 -0.003 0.000 0.284 107 T C 1.337 176.039 174.700 0.004 0.000 0.998 107 T CA -0.180 61.963 62.100 0.071 0.000 0.935 107 T CB 0.894 69.902 68.868 0.233 0.000 1.167 107 T HN 0.553 nan 8.240 nan 0.000 0.545 108 S N -1.584 114.032 115.700 -0.139 0.000 2.547 108 S HA -0.044 4.424 4.470 -0.003 0.000 0.235 108 S C 0.964 175.458 174.600 -0.177 0.000 0.980 108 S CA -0.066 58.023 58.200 -0.185 0.000 0.941 108 S CB -0.771 62.241 63.200 -0.313 0.000 0.763 108 S HN 0.797 nan 8.310 nan 0.000 0.532 109 W N 1.945 123.201 121.300 -0.073 0.000 3.353 109 W HA 0.476 5.136 4.660 -0.000 0.000 0.304 109 W C 0.597 177.126 176.519 0.017 0.000 1.273 109 W CA -0.934 56.407 57.345 -0.006 0.000 1.773 109 W CB -0.717 28.762 29.460 0.031 0.000 1.095 109 W HN 0.248 nan 8.180 nan 0.000 0.676 110 N N 0.895 119.694 118.700 0.165 0.000 2.735 110 N HA -0.182 4.556 4.740 -0.003 0.000 0.248 110 N C -0.813 174.790 175.510 0.156 0.000 1.083 110 N CA 0.688 53.811 53.050 0.122 0.000 0.703 110 N CB -1.052 37.483 38.487 0.079 0.000 1.005 110 N HN -0.013 nan 8.380 nan 0.000 0.550 111 I N 0.681 121.371 120.570 0.201 0.000 2.433 111 I HA 0.373 4.541 4.170 -0.003 0.000 0.292 111 I C -2.118 174.106 176.117 0.178 0.000 1.001 111 I CA -2.116 59.301 61.300 0.195 0.000 1.119 111 I CB 1.543 39.683 38.000 0.233 0.000 1.289 111 I HN -0.228 nan 8.210 nan 0.000 0.438 112 P HA 0.186 nan 4.420 nan 0.000 0.268 112 P C -1.154 176.222 177.300 0.126 0.000 1.205 112 P CA -0.065 63.104 63.100 0.114 0.000 0.771 112 P CB 0.390 32.141 31.700 0.083 0.000 0.858 113 Q N 1.759 121.628 119.800 0.114 0.000 2.503 113 Q HA 0.486 4.824 4.340 -0.003 0.000 0.268 113 Q C -3.215 172.833 176.000 0.080 0.000 0.982 113 Q CA -2.326 53.535 55.803 0.096 0.000 0.907 113 Q CB 1.008 29.822 28.738 0.127 0.000 1.467 113 Q HN 0.078 nan 8.270 nan 0.000 0.394 114 P HA 0.072 nan 4.420 nan 0.000 0.265 114 P C 0.171 177.510 177.300 0.064 0.000 1.187 114 P CA 0.635 63.765 63.100 0.050 0.000 0.766 114 P CB 0.504 32.227 31.700 0.038 0.000 0.820 115 G N 2.041 110.877 108.800 0.059 0.000 2.684 115 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.255 115 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.255 115 G C 0.766 175.705 174.900 0.065 0.000 1.219 115 G CA -0.362 44.778 45.100 0.066 0.000 0.901 115 G HN 0.497 nan 8.290 nan 0.000 0.548 116 E N 0.072 120.314 120.200 0.070 0.000 2.118 116 E HA -0.121 4.227 4.350 -0.003 0.000 0.195 116 E C 2.358 178.992 176.600 0.055 0.000 0.992 116 E CA 1.109 57.551 56.400 0.069 0.000 0.804 116 E CB -0.078 29.666 29.700 0.073 0.000 0.741 116 E HN 0.516 nan 8.360 nan 0.000 0.458 117 G N 0.720 109.548 108.800 0.046 0.000 3.042 117 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.212 117 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.212 117 G C 0.111 175.033 174.900 0.036 0.000 1.166 117 G CA -0.274 44.849 45.100 0.039 0.000 0.767 117 G HN 0.012 nan 8.290 nan 0.000 0.546 118 D N 1.468 121.891 120.400 0.038 0.000 2.393 118 D HA 0.195 4.833 4.640 -0.003 0.000 0.232 118 D C 0.125 176.447 176.300 0.036 0.000 1.192 118 D CA -0.274 53.746 54.000 0.034 0.000 0.882 118 D CB 1.052 41.872 40.800 0.034 0.000 1.038 118 D HN -0.144 nan 8.370 nan 0.000 0.499 119 V N 6.281 126.216 119.914 0.034 0.000 2.446 119 V HA 0.172 4.290 4.120 -0.003 0.000 0.276 119 V C 0.854 176.972 176.094 0.040 0.000 1.030 119 V CA -0.033 62.289 62.300 0.037 0.000 1.033 119 V CB 0.195 32.038 31.823 0.034 0.000 0.993 119 V HN 0.349 nan 8.190 nan 0.000 0.477 120 R N 3.295 123.823 120.500 0.048 0.000 2.711 120 R HA 0.407 4.745 4.340 -0.003 0.000 0.284 120 R C -0.104 176.242 176.300 0.077 0.000 0.968 120 R CA -0.840 55.294 56.100 0.058 0.000 0.924 120 R CB 1.869 32.204 30.300 0.058 0.000 1.162 120 R HN 0.744 nan 8.270 nan 0.000 0.465 121 E N 2.288 122.548 120.200 0.100 0.000 2.351 121 E HA -0.009 4.339 4.350 -0.003 0.000 0.266 121 E C -0.774 175.957 176.600 0.218 0.000 1.031 121 E CA 0.252 56.740 56.400 0.147 0.000 0.911 121 E CB 0.600 30.401 29.700 0.168 0.000 0.986 121 E HN 0.309 nan 8.360 nan 0.000 0.446 122 E N 2.842 123.124 120.200 0.137 0.000 2.216 122 E HA 0.219 4.567 4.350 -0.003 0.000 0.279 122 E C 0.616 177.170 176.600 -0.076 0.000 0.997 122 E CA -0.222 56.217 56.400 0.066 0.000 0.817 122 E CB 1.556 31.266 29.700 0.016 0.000 1.096 122 E HN 0.687 nan 8.360 nan 0.000 0.393 123 A N 3.843 126.428 122.820 -0.392 0.000 1.927 123 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 123 A C 1.784 179.114 177.584 -0.422 0.000 1.185 123 A CA 1.509 53.000 52.037 -0.911 0.000 0.639 123 A CB -0.458 17.862 19.000 -1.133 0.000 0.820 123 A HN 0.655 nan 8.150 nan 0.000 0.451 124 L N 0.341 121.380 121.223 -0.306 0.000 2.599 124 L HA -0.032 4.306 4.340 -0.003 0.000 0.230 124 L C 2.209 178.909 176.870 -0.283 0.000 1.141 124 L CA 0.928 55.535 54.840 -0.390 0.000 0.877 124 L CB -0.090 41.613 42.059 -0.594 0.000 1.009 124 L HN 0.588 nan 8.230 nan 0.000 0.447 125 S N -2.757 112.870 115.700 -0.123 0.000 2.535 125 S HA 0.003 4.471 4.470 -0.003 0.000 0.214 125 S C 1.271 175.890 174.600 0.031 0.000 0.980 125 S CA 0.340 58.538 58.200 -0.003 0.000 0.907 125 S CB -0.035 63.176 63.200 0.018 0.000 0.790 125 S HN 0.396 nan 8.310 nan 0.000 0.510 126 T N -3.252 111.307 114.554 0.008 0.000 3.231 126 T HA 0.642 4.990 4.350 -0.003 0.000 0.292 126 T C 1.080 175.798 174.700 0.031 0.000 1.001 126 T CA 0.151 62.278 62.100 0.045 0.000 0.920 126 T CB 0.396 69.326 68.868 0.104 0.000 1.140 126 T HN 0.960 nan 8.240 nan 0.000 0.525 127 G N -0.021 108.783 108.800 0.008 0.000 2.227 127 G HA2 0.370 4.328 3.960 -0.003 0.000 0.168 127 G HA3 0.370 4.328 3.960 -0.003 0.000 0.168 127 G C 0.809 175.694 174.900 -0.025 0.000 1.006 127 G CA 0.143 45.249 45.100 0.012 0.000 0.684 127 G HN 1.652 nan 8.290 nan 0.000 0.489 128 G N -0.902 107.838 108.800 -0.101 0.000 2.593 128 G HA2 0.100 4.058 3.960 -0.003 0.000 0.237 128 G HA3 0.100 4.058 3.960 -0.003 0.000 0.237 128 G C -0.332 174.480 174.900 -0.148 0.000 1.312 128 G CA -0.013 45.004 45.100 -0.138 0.000 0.896 128 G HN 1.298 nan 8.290 nan 0.000 0.574 129 L N 0.214 121.385 121.223 -0.087 0.000 2.381 129 L HA 0.485 4.823 4.340 -0.003 0.000 0.268 129 L C 0.527 177.400 176.870 0.004 0.000 0.997 129 L CA -0.985 53.832 54.840 -0.039 0.000 0.818 129 L CB 2.120 44.172 42.059 -0.011 0.000 1.310 129 L HN 0.614 nan 8.230 nan 0.000 0.416 130 D N 1.292 121.703 120.400 0.019 0.000 2.183 130 D HA 0.105 4.743 4.640 -0.003 0.000 0.205 130 D C -0.043 176.278 176.300 0.035 0.000 0.962 130 D CA 1.284 55.296 54.000 0.019 0.000 0.849 130 D CB 0.779 41.579 40.800 -0.001 0.000 0.978 130 D HN 0.143 nan 8.370 nan 0.000 0.488 131 L N 0.466 121.702 121.223 0.022 0.000 2.464 131 L HA 0.416 4.754 4.340 -0.003 0.000 0.266 131 L C -1.724 175.127 176.870 -0.031 0.000 0.965 131 L CA -0.470 54.360 54.840 -0.016 0.000 0.833 131 L CB 2.329 44.329 42.059 -0.099 0.000 1.296 131 L HN -0.225 nan 8.230 nan 0.000 0.405 132 I N 5.000 125.541 120.570 -0.048 0.000 2.410 132 I HA 0.324 4.492 4.170 -0.003 0.000 0.286 132 I C -0.909 175.179 176.117 -0.049 0.000 1.009 132 I CA -0.420 60.904 61.300 0.039 0.000 1.111 132 I CB 1.245 39.336 38.000 0.153 0.000 1.262 132 I HN 0.439 nan 8.210 nan 0.000 0.443 133 F N 6.385 126.409 119.950 0.123 0.000 2.506 133 F HA 0.237 4.762 4.527 -0.004 0.000 0.371 133 F C 0.570 176.500 175.800 0.216 0.000 1.078 133 F CA 0.051 58.127 58.000 0.126 0.000 1.195 133 F CB 0.432 39.458 39.000 0.042 0.000 1.099 133 F HN 0.244 nan 8.300 nan 0.000 0.548 134 M N 6.601 126.342 119.600 0.235 0.000 2.088 134 M HA 0.321 4.799 4.480 -0.003 0.000 0.346 134 M C -2.440 173.764 176.300 -0.160 0.000 1.111 134 M CA -2.115 53.135 55.300 -0.084 0.000 1.017 134 M CB 1.204 33.762 32.600 -0.070 0.000 1.568 134 M HN 0.233 nan 8.290 nan 0.000 0.445 135 P HA 0.754 nan 4.420 nan 0.000 0.279 135 P C -0.234 176.882 177.300 -0.306 0.000 1.276 135 P CA -0.097 62.504 63.100 -0.832 0.000 0.801 135 P CB 1.573 32.352 31.700 -1.534 0.000 1.127 136 G N -1.284 107.394 108.800 -0.204 0.000 2.340 136 G HA2 0.203 4.161 3.960 -0.003 0.000 0.298 136 G HA3 0.203 4.161 3.960 -0.003 0.000 0.298 136 G C -0.022 174.679 174.900 -0.331 0.000 1.498 136 G CA -0.686 44.207 45.100 -0.345 0.000 0.847 136 G HN 0.369 nan 8.290 nan 0.000 0.594 137 L N 0.089 121.109 121.223 -0.338 0.000 2.162 137 L HA 0.364 4.702 4.340 -0.003 0.000 0.205 137 L C 1.513 178.222 176.870 -0.268 0.000 1.086 137 L CA 1.474 56.192 54.840 -0.205 0.000 0.778 137 L CB -0.084 41.898 42.059 -0.128 0.000 0.928 137 L HN 0.760 nan 8.230 nan 0.000 0.446 138 G N -1.269 107.216 108.800 -0.525 0.000 2.696 138 G HA2 0.585 4.543 3.960 -0.003 0.000 0.295 138 G HA3 0.585 4.543 3.960 -0.003 0.000 0.295 138 G C -1.722 172.704 174.900 -0.789 0.000 1.398 138 G CA -0.344 44.479 45.100 -0.461 0.000 0.920 138 G HN -0.130 nan 8.290 nan 0.000 0.492 139 F N 0.310 120.241 119.950 -0.032 0.000 2.601 139 F HA 0.499 5.023 4.527 -0.005 0.000 0.309 139 F C -0.269 175.520 175.800 -0.018 0.000 1.089 139 F CA -0.932 57.055 58.000 -0.022 0.000 0.940 139 F CB 2.653 41.643 39.000 -0.017 0.000 1.273 139 F HN 0.622 nan 8.300 nan 0.000 0.450 140 D N -0.181 120.334 120.400 0.192 0.000 2.487 140 D HA 0.328 4.965 4.640 -0.003 0.000 0.262 140 D C -0.031 176.376 176.300 0.179 0.000 1.130 140 D CA -0.808 53.287 54.000 0.158 0.000 1.038 140 D CB 1.003 41.896 40.800 0.155 0.000 1.142 140 D HN 0.492 nan 8.370 nan 0.000 0.575 141 K N -1.294 119.203 120.400 0.162 0.000 2.487 141 K HA 0.030 4.348 4.320 -0.003 0.000 0.192 141 K C 0.887 177.475 176.600 -0.020 0.000 1.027 141 K CA 0.224 56.557 56.287 0.077 0.000 1.054 141 K CB -0.053 32.465 32.500 0.030 0.000 0.824 141 K HN 0.422 nan 8.250 nan 0.000 0.510 142 H N -0.729 118.377 119.070 0.059 0.000 2.539 142 H HA 0.081 4.634 4.556 -0.004 0.000 0.269 142 H C 1.247 176.603 175.328 0.046 0.000 0.980 142 H CA 0.682 56.757 56.048 0.046 0.000 1.152 142 H CB 0.843 30.626 29.762 0.035 0.000 1.407 142 H HN 0.449 nan 8.280 nan 0.000 0.564 143 G N 1.540 110.438 108.800 0.164 0.000 2.179 143 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.260 143 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.260 143 G C -0.069 174.915 174.900 0.140 0.000 0.977 143 G CA 0.070 45.245 45.100 0.124 0.000 0.641 143 G HN 0.410 nan 8.290 nan 0.000 0.533 144 N N 0.147 118.932 118.700 0.143 0.000 2.492 144 N HA 0.446 5.184 4.740 -0.003 0.000 0.260 144 N C 0.303 175.875 175.510 0.104 0.000 1.215 144 N CA 0.200 53.305 53.050 0.091 0.000 0.923 144 N CB 0.495 39.008 38.487 0.043 0.000 1.092 144 N HN 0.472 nan 8.380 nan 0.000 0.448 145 R N 1.819 122.344 120.500 0.042 0.000 2.670 145 R HA 0.498 4.836 4.340 -0.003 0.000 0.289 145 R C -1.694 174.506 176.300 -0.166 0.000 0.965 145 R CA -0.887 55.172 56.100 -0.068 0.000 0.899 145 R CB 0.847 31.161 30.300 0.023 0.000 1.173 145 R HN 0.406 nan 8.270 nan 0.000 0.456 146 L N 4.081 125.106 121.223 -0.330 0.000 2.294 146 L HA 0.551 4.889 4.340 -0.003 0.000 0.283 146 L C -0.128 176.579 176.870 -0.272 0.000 1.015 146 L CA 0.028 54.724 54.840 -0.240 0.000 0.831 146 L CB 1.364 43.298 42.059 -0.208 0.000 1.217 146 L HN 0.788 nan 8.230 nan 0.000 0.420 147 G N 3.874 112.578 108.800 -0.160 0.000 2.509 147 G HA2 0.259 4.217 3.960 -0.003 0.000 0.269 147 G HA3 0.259 4.217 3.960 -0.003 0.000 0.269 147 G C 0.412 175.261 174.900 -0.084 0.000 1.416 147 G CA -0.499 44.528 45.100 -0.122 0.000 1.052 147 G HN 0.666 nan 8.290 nan 0.000 0.542 148 R N -0.689 119.782 120.500 -0.048 0.000 2.317 148 R HA 0.255 4.593 4.340 -0.003 0.000 0.208 148 R C 1.475 177.784 176.300 0.015 0.000 0.914 148 R CA 0.696 56.786 56.100 -0.016 0.000 1.060 148 R CB 0.523 30.799 30.300 -0.040 0.000 1.015 148 R HN 0.819 nan 8.270 nan 0.000 0.498 149 G N 0.445 109.242 108.800 -0.004 0.000 2.255 149 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.196 149 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.196 149 G C 0.924 175.803 174.900 -0.034 0.000 0.998 149 G CA -0.370 44.727 45.100 -0.006 0.000 0.656 149 G HN 0.059 nan 8.290 nan 0.000 0.490 150 K N 0.676 121.039 120.400 -0.061 0.000 2.323 150 K HA 0.294 4.612 4.320 -0.003 0.000 0.197 150 K C 1.854 178.300 176.600 -0.258 0.000 1.043 150 K CA 1.003 57.164 56.287 -0.209 0.000 0.997 150 K CB 0.055 32.330 32.500 -0.374 0.000 0.807 150 K HN 1.344 nan 8.250 nan 0.000 0.497 151 G N 1.590 110.329 108.800 -0.102 0.000 2.179 151 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.257 151 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.257 151 G C 0.696 175.591 174.900 -0.008 0.000 1.010 151 G CA 0.730 45.806 45.100 -0.039 0.000 0.736 151 G HN 0.321 nan 8.290 nan 0.000 0.513 152 Y N -1.269 119.050 120.300 0.032 0.000 2.097 152 Y HA -0.185 4.364 4.550 -0.002 0.000 0.282 152 Y C 2.756 178.632 175.900 -0.040 0.000 1.152 152 Y CA 2.192 60.282 58.100 -0.018 0.000 1.136 152 Y CB -0.347 38.099 38.460 -0.023 0.000 0.975 152 Y HN 0.401 nan 8.280 nan 0.000 0.498 153 Y N 0.204 120.621 120.300 0.195 0.000 2.242 153 Y HA -0.248 4.302 4.550 -0.001 0.000 0.291 153 Y C 2.209 178.182 175.900 0.122 0.000 1.137 153 Y CA 1.316 59.497 58.100 0.135 0.000 1.181 153 Y CB -0.347 38.161 38.460 0.081 0.000 0.989 153 Y HN 0.181 nan 8.280 nan 0.000 0.527 154 D N -0.134 120.398 120.400 0.219 0.000 2.092 154 D HA -0.235 4.402 4.640 -0.003 0.000 0.193 154 D C 2.280 178.636 176.300 0.095 0.000 0.994 154 D CA 1.600 55.675 54.000 0.125 0.000 0.828 154 D CB -0.588 40.254 40.800 0.071 0.000 0.963 154 D HN 0.366 nan 8.370 nan 0.000 0.450 155 A N 0.259 123.130 122.820 0.085 0.000 1.902 155 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 155 A C 2.218 179.838 177.584 0.060 0.000 1.181 155 A CA 1.342 53.416 52.037 0.061 0.000 0.623 155 A CB -1.078 17.958 19.000 0.059 0.000 0.818 155 A HN 0.313 nan 8.150 nan 0.000 0.443 156 Y N 0.270 120.547 120.300 -0.039 0.000 2.145 156 Y HA -0.153 4.399 4.550 0.003 0.000 0.286 156 Y C 2.049 177.922 175.900 -0.045 0.000 1.145 156 Y CA 1.762 59.808 58.100 -0.090 0.000 1.148 156 Y CB -0.301 38.027 38.460 -0.222 0.000 0.981 156 Y HN 0.216 nan 8.280 nan 0.000 0.507 157 L N 0.124 121.392 121.223 0.075 0.000 2.043 157 L HA -0.314 4.024 4.340 -0.003 0.000 0.212 157 L C 2.355 179.186 176.870 -0.065 0.000 1.075 157 L CA 1.910 56.760 54.840 0.016 0.000 0.752 157 L CB -0.467 41.650 42.059 0.098 0.000 0.891 157 L HN 0.263 nan 8.230 nan 0.000 0.432 158 K N -0.548 119.824 120.400 -0.047 0.000 2.057 158 K HA -0.188 4.130 4.320 -0.003 0.000 0.207 158 K C 2.193 178.736 176.600 -0.094 0.000 1.049 158 K CA 1.150 57.407 56.287 -0.051 0.000 0.931 158 K CB -0.183 32.303 32.500 -0.022 0.000 0.714 158 K HN 0.236 nan 8.250 nan 0.000 0.440 159 R N 0.435 120.837 120.500 -0.163 0.000 2.105 159 R HA -0.123 4.215 4.340 -0.003 0.000 0.239 159 R C 2.411 178.566 176.300 -0.242 0.000 1.135 159 R CA 1.496 57.470 56.100 -0.209 0.000 0.967 159 R CB -0.429 29.680 30.300 -0.319 0.000 0.861 159 R HN 0.273 nan 8.270 nan 0.000 0.442 160 C N 0.322 119.417 119.300 -0.341 0.000 2.422 160 C HA -0.035 4.422 4.460 -0.003 0.000 0.279 160 C C 1.047 175.979 174.990 -0.096 0.000 1.305 160 C CA 0.040 58.911 59.018 -0.244 0.000 1.757 160 C CB -0.645 26.958 27.740 -0.228 0.000 1.962 160 C HN 0.296 nan 8.230 nan 0.000 0.499 161 L N 1.877 123.055 121.223 -0.076 0.000 2.803 161 L HA 0.261 4.599 4.340 -0.003 0.000 0.241 161 L C 0.264 177.123 176.870 -0.019 0.000 1.404 161 L CA 1.286 56.105 54.840 -0.035 0.000 1.211 161 L CB -2.216 39.825 42.059 -0.029 0.000 1.585 161 L HN 0.540 nan 8.230 nan 0.000 0.430 162 Q N -1.919 117.886 119.800 0.009 0.000 2.522 162 Q HA 0.360 4.698 4.340 -0.003 0.000 0.285 162 Q C -0.106 175.974 176.000 0.134 0.000 0.982 162 Q CA -0.891 54.936 55.803 0.041 0.000 0.805 162 Q CB 1.977 30.766 28.738 0.085 0.000 1.457 162 Q HN 0.293 nan 8.270 nan 0.000 0.394 163 H N -1.320 117.714 119.070 -0.060 0.000 4.829 163 H HA -0.208 4.341 4.556 -0.012 0.000 0.080 163 H C -0.522 174.775 175.328 -0.052 0.000 0.582 163 H CA 2.180 58.193 56.048 -0.059 0.000 1.075 163 H CB -0.529 29.185 29.762 -0.079 0.000 0.466 163 H HN 0.490 nan 8.280 nan 0.000 0.746 164 Q N 0.813 120.655 119.800 0.071 0.000 2.314 164 Q HA 0.245 4.583 4.340 -0.003 0.000 0.259 164 Q C 0.454 176.457 176.000 0.006 0.000 0.951 164 Q CA -0.281 55.538 55.803 0.027 0.000 0.909 164 Q CB 1.722 30.466 28.738 0.010 0.000 1.236 164 Q HN 0.350 nan 8.270 nan 0.000 0.444 165 E N 0.645 120.846 120.200 0.001 0.000 2.031 165 E HA -0.128 4.219 4.350 -0.003 0.000 0.193 165 E C 0.444 177.045 176.600 0.001 0.000 0.994 165 E CA 1.003 57.401 56.400 -0.003 0.000 0.800 165 E CB 0.234 29.931 29.700 -0.004 0.000 0.752 165 E HN 0.488 nan 8.360 nan 0.000 0.447 166 V N 0.595 120.513 119.914 0.006 0.000 2.370 166 V HA 0.313 4.430 4.120 -0.003 0.000 0.283 166 V C -0.188 175.915 176.094 0.015 0.000 1.023 166 V CA -1.314 60.993 62.300 0.012 0.000 0.857 166 V CB 1.063 32.895 31.823 0.014 0.000 0.985 166 V HN 0.128 nan 8.190 nan 0.000 0.443 167 K N 4.772 125.182 120.400 0.017 0.000 2.336 167 K HA 0.455 4.773 4.320 -0.003 0.000 0.262 167 K C -2.530 174.089 176.600 0.032 0.000 0.992 167 K CA -1.077 55.218 56.287 0.014 0.000 0.927 167 K CB -0.438 32.067 32.500 0.008 0.000 0.956 167 K HN 0.506 nan 8.250 nan 0.000 0.495 168 P HA -0.028 nan 4.420 nan 0.000 0.274 168 P C -1.301 176.048 177.300 0.081 0.000 1.231 168 P CA -0.250 62.881 63.100 0.052 0.000 0.790 168 P CB 0.209 31.936 31.700 0.044 0.000 0.951 169 Y N 1.673 121.953 120.300 -0.033 0.000 2.377 169 Y HA 0.286 4.835 4.550 -0.002 0.000 0.330 169 Y C 0.402 176.257 175.900 -0.075 0.000 1.108 169 Y CA 0.449 58.523 58.100 -0.044 0.000 1.308 169 Y CB 0.380 38.810 38.460 -0.049 0.000 1.216 169 Y HN 0.287 nan 8.280 nan 0.000 0.518 170 T N 5.733 120.026 114.554 -0.435 0.000 2.772 170 T HA 0.475 4.823 4.350 -0.003 0.000 0.288 170 T C -1.188 173.298 174.700 -0.357 0.000 0.994 170 T CA -0.828 61.108 62.100 -0.273 0.000 0.951 170 T CB 1.008 69.783 68.868 -0.155 0.000 0.933 170 T HN 0.492 nan 8.240 nan 0.000 0.447 171 L N 3.832 124.909 121.223 -0.244 0.000 2.318 171 L HA 0.766 5.104 4.340 -0.003 0.000 0.277 171 L C -0.010 176.804 176.870 -0.094 0.000 1.008 171 L CA -0.744 53.972 54.840 -0.207 0.000 0.846 171 L CB 0.675 42.553 42.059 -0.302 0.000 1.220 171 L HN 0.954 nan 8.230 nan 0.000 0.423 172 A N 5.916 128.634 122.820 -0.169 0.000 2.327 172 A HA 0.689 5.007 4.320 -0.003 0.000 0.283 172 A C -0.765 176.669 177.584 -0.250 0.000 1.127 172 A CA -0.405 51.457 52.037 -0.292 0.000 0.810 172 A CB 0.251 18.777 19.000 -0.790 0.000 1.066 172 A HN 0.714 nan 8.150 nan 0.000 0.492 173 L N 2.036 123.181 121.223 -0.131 0.000 2.298 173 L HA 0.657 4.995 4.340 -0.003 0.000 0.284 173 L C 0.240 177.015 176.870 -0.159 0.000 1.013 173 L CA -0.253 54.539 54.840 -0.080 0.000 0.824 173 L CB 1.525 43.606 42.059 0.037 0.000 1.221 173 L HN 0.759 nan 8.230 nan 0.000 0.418 174 A N 3.026 125.754 122.820 -0.154 0.000 2.371 174 A HA 0.785 5.103 4.320 -0.003 0.000 0.311 174 A C -0.759 176.826 177.584 0.002 0.000 1.068 174 A CA -0.487 51.515 52.037 -0.059 0.000 0.744 174 A CB 0.848 19.839 19.000 -0.015 0.000 1.239 174 A HN 0.402 nan 8.150 nan 0.000 0.435 175 F N 1.361 121.393 119.950 0.137 0.000 2.545 175 F HA 0.142 4.668 4.527 -0.003 0.000 0.348 175 F C 1.797 177.648 175.800 0.085 0.000 1.163 175 F CA 0.212 58.276 58.000 0.107 0.000 1.331 175 F CB 0.557 39.608 39.000 0.084 0.000 1.138 175 F HN 0.756 nan 8.300 nan 0.000 0.602 176 K N 0.788 121.369 120.400 0.302 0.000 2.103 176 K HA -0.224 4.094 4.320 -0.003 0.000 0.207 176 K C 1.602 178.250 176.600 0.079 0.000 1.048 176 K CA 1.908 58.282 56.287 0.145 0.000 0.930 176 K CB -0.094 32.499 32.500 0.154 0.000 0.716 176 K HN 0.567 nan 8.250 nan 0.000 0.444 177 E N 0.746 121.026 120.200 0.133 0.000 2.265 177 E HA -0.170 4.178 4.350 -0.003 0.000 0.196 177 E C 1.428 178.085 176.600 0.095 0.000 0.996 177 E CA 1.088 57.540 56.400 0.086 0.000 0.832 177 E CB 0.038 29.770 29.700 0.052 0.000 0.756 177 E HN 0.338 nan 8.360 nan 0.000 0.491 178 Q N -0.198 119.696 119.800 0.156 0.000 2.403 178 Q HA 0.073 4.411 4.340 -0.003 0.000 0.203 178 Q C -0.190 175.865 176.000 0.090 0.000 0.932 178 Q CA -0.018 55.868 55.803 0.139 0.000 0.945 178 Q CB 0.533 29.414 28.738 0.238 0.000 1.045 178 Q HN 0.197 nan 8.270 nan 0.000 0.511 179 I N 1.273 121.846 120.570 0.004 0.000 2.396 179 I HA 0.061 4.229 4.170 -0.003 0.000 0.289 179 I C 0.098 176.190 176.117 -0.042 0.000 1.056 179 I CA -0.385 60.865 61.300 -0.083 0.000 1.365 179 I CB -0.071 37.705 38.000 -0.374 0.000 1.407 179 I HN 0.105 nan 8.210 nan 0.000 0.509 180 C N 5.934 125.230 119.300 -0.006 0.000 2.486 180 C HA 0.375 4.833 4.460 -0.003 0.000 0.348 180 C C 1.968 176.970 174.990 0.020 0.000 1.203 180 C CA -0.723 58.296 59.018 0.002 0.000 1.911 180 C CB 2.096 29.835 27.740 -0.002 0.000 2.340 180 C HN 0.869 nan 8.230 nan 0.000 0.511 181 L N 0.517 121.751 121.223 0.020 0.000 2.023 181 L HA 0.015 4.353 4.340 -0.003 0.000 0.205 181 L C 0.736 177.632 176.870 0.043 0.000 1.073 181 L CA 1.804 56.666 54.840 0.038 0.000 0.745 181 L CB -0.193 41.881 42.059 0.025 0.000 0.900 181 L HN 0.802 nan 8.230 nan 0.000 0.435 182 Q N 0.129 119.934 119.800 0.010 0.000 2.275 182 Q HA 0.328 4.666 4.340 -0.003 0.000 0.266 182 Q C -1.626 174.359 176.000 -0.025 0.000 1.002 182 Q CA -0.454 55.335 55.803 -0.022 0.000 0.761 182 Q CB 2.325 31.041 28.738 -0.036 0.000 1.255 182 Q HN 0.051 nan 8.270 nan 0.000 0.446 183 V N 5.837 125.734 119.914 -0.028 0.000 2.432 183 V HA 0.348 4.466 4.120 -0.003 0.000 0.275 183 V C -2.120 173.948 176.094 -0.044 0.000 1.043 183 V CA -1.545 60.733 62.300 -0.037 0.000 0.925 183 V CB 1.102 32.903 31.823 -0.036 0.000 0.985 183 V HN 0.722 nan 8.190 nan 0.000 0.466 184 P HA 0.295 nan 4.420 nan 0.000 0.271 184 P C -0.788 176.490 177.300 -0.037 0.000 1.220 184 P CA 0.109 63.186 63.100 -0.038 0.000 0.768 184 P CB 0.803 32.483 31.700 -0.033 0.000 0.848 185 V N 0.883 120.777 119.914 -0.033 0.000 3.078 185 V HA 0.685 4.803 4.120 -0.003 0.000 0.311 185 V C -0.469 175.612 176.094 -0.022 0.000 1.138 185 V CA -0.981 61.303 62.300 -0.026 0.000 1.007 185 V CB 2.364 34.173 31.823 -0.023 0.000 1.045 185 V HN 0.611 nan 8.190 nan 0.000 0.432 186 N N 0.492 119.182 118.700 -0.016 0.000 2.741 186 N HA 0.493 5.231 4.740 -0.003 0.000 0.310 186 N C 0.778 176.282 175.510 -0.009 0.000 1.295 186 N CA 0.033 53.075 53.050 -0.013 0.000 0.893 186 N CB 1.562 40.041 38.487 -0.012 0.000 1.247 186 N HN 0.889 nan 8.380 nan 0.000 0.596 187 E N -1.388 118.807 120.200 -0.008 0.000 2.401 187 E HA -0.146 4.201 4.350 -0.003 0.000 0.199 187 E C 1.650 178.248 176.600 -0.002 0.000 1.023 187 E CA 1.736 58.133 56.400 -0.005 0.000 0.859 187 E CB -1.764 nan 29.700 nan 0.000 0.780 187 E HN 0.778 nan 8.360 nan 0.000 0.523 188 N N 1.062 119.760 118.700 -0.003 0.000 2.424 188 N HA -0.008 4.730 4.740 -0.003 0.000 0.178 188 N C 0.842 176.355 175.510 0.005 0.000 1.060 188 N CA 0.472 53.522 53.050 -0.000 0.000 0.901 188 N CB 0.028 nan 38.487 nan 0.000 0.979 188 N HN 0.408 nan 8.380 nan 0.000 0.451 189 D N 0.706 121.108 120.400 0.004 0.000 2.345 189 D HA 0.214 4.852 4.640 -0.003 0.000 0.247 189 D C 0.001 176.312 176.300 0.018 0.000 1.108 189 D CA 0.240 54.246 54.000 0.010 0.000 0.894 189 D CB 1.093 41.893 40.800 0.001 0.000 1.203 189 D HN 0.185 nan 8.370 nan 0.000 0.430 190 M N 1.748 121.367 119.600 0.032 0.000 2.149 190 M HA 0.217 4.695 4.480 -0.003 0.000 0.342 190 M C 0.290 176.615 176.300 0.041 0.000 1.068 190 M CA -0.559 54.763 55.300 0.036 0.000 0.991 190 M CB 1.268 33.899 32.600 0.052 0.000 1.596 190 M HN -0.002 nan 8.290 nan 0.000 0.439 191 K N 1.611 122.031 120.400 0.032 0.000 2.319 191 K HA 0.352 4.670 4.320 -0.003 0.000 0.265 191 K C -0.001 176.611 176.600 0.020 0.000 1.000 191 K CA -0.299 56.011 56.287 0.037 0.000 0.943 191 K CB 0.781 33.300 32.500 0.033 0.000 0.950 191 K HN 0.588 nan 8.250 nan 0.000 0.485 192 V N -1.003 118.924 119.914 0.021 0.000 2.716 192 V HA 0.149 4.267 4.120 -0.003 0.000 0.304 192 V C 0.598 176.627 176.094 -0.109 0.000 1.053 192 V CA -0.607 61.665 62.300 -0.047 0.000 0.984 192 V CB 1.590 33.392 31.823 -0.035 0.000 1.021 192 V HN 0.667 nan 8.190 nan 0.000 0.467 193 D N 1.134 121.380 120.400 -0.256 0.000 2.144 193 D HA -0.013 4.625 4.640 -0.003 0.000 0.199 193 D C 0.633 176.809 176.300 -0.208 0.000 0.984 193 D CA 1.813 55.615 54.000 -0.330 0.000 0.834 193 D CB 0.494 40.807 40.800 -0.811 0.000 0.955 193 D HN 0.890 nan 8.370 nan 0.000 0.465 194 E N -0.152 119.926 120.200 -0.204 0.000 2.354 194 E HA 0.286 4.634 4.350 -0.003 0.000 0.283 194 E C -1.459 175.091 176.600 -0.083 0.000 0.938 194 E CA -0.601 55.764 56.400 -0.059 0.000 0.777 194 E CB 2.396 32.142 29.700 0.076 0.000 1.222 194 E HN -0.149 nan 8.360 nan 0.000 0.423 195 V N 3.320 123.213 119.914 -0.035 0.000 2.347 195 V HA 0.560 4.678 4.120 -0.003 0.000 0.280 195 V C -0.640 175.474 176.094 0.033 0.000 1.021 195 V CA -0.618 61.635 62.300 -0.079 0.000 0.847 195 V CB 0.809 32.598 31.823 -0.057 0.000 0.990 195 V HN 0.613 nan 8.190 nan 0.000 0.444 196 L N 7.312 128.518 121.223 -0.028 0.000 2.334 196 L HA 0.742 5.080 4.340 -0.003 0.000 0.277 196 L C -0.342 176.582 176.870 0.090 0.000 1.075 196 L CA -0.539 54.286 54.840 -0.024 0.000 0.804 196 L CB 1.426 43.468 42.059 -0.028 0.000 1.174 196 L HN 0.968 nan 8.230 nan 0.000 0.438 197 Y N 0.727 121.014 120.300 -0.022 0.000 2.662 197 Y HA 0.729 5.277 4.550 -0.004 0.000 0.334 197 Y C -0.789 175.129 175.900 0.030 0.000 1.185 197 Y CA -1.107 56.996 58.100 0.005 0.000 1.074 197 Y CB 1.321 39.795 38.460 0.023 0.000 1.330 197 Y HN 0.674 nan 8.280 nan 0.000 0.458 198 E N 0.000 120.322 120.200 0.203 0.000 2.725 198 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 198 E CA 0.000 56.498 56.400 0.163 0.000 0.976 198 E CB 0.000 29.723 29.700 0.038 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440