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 3ran_1_A DATA FIRST_RESID 5 DATA SEQUENCE GEPQVQFKLV LVGDGGTGKT TFVKRHLTGE FEKKYVATLG VEVHPLVFHT DATA SEQUENCE NRGPIKFNVW DTAGLEKFGG LRDGYYIQAQ CAIIMFDVTS RVTYKNVPNW DATA SEQUENCE HRDLVRVCEN IPIVLCGNKV DIKDRKVKAK SIVFHRKKNL QYYDISAKSN DATA SEQUENCE YNFEKPFLWL ARKLIGDPNL EFVAMPALAP PEVVMDPALA AQYEHDLEVA DATA SEQUENCE Q 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.893 174.900 -0.011 0.000 0.946 5 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 6 E N 2.992 123.185 120.200 -0.010 0.000 2.383 6 E HA 0.266 4.616 4.350 0.000 0.000 0.257 6 E C -1.480 175.109 176.600 -0.018 0.000 1.079 6 E CA -0.542 55.850 56.400 -0.013 0.000 0.934 6 E CB 1.386 31.080 29.700 -0.009 0.000 0.978 6 E HN 0.291 nan 8.360 nan 0.000 0.462 7 P HA 0.155 nan 4.420 nan 0.000 0.332 7 P C -0.546 176.724 177.300 -0.049 0.000 1.298 7 P CA -0.590 62.489 63.100 -0.035 0.000 0.755 7 P CB 0.796 32.473 31.700 -0.039 0.000 1.465 8 Q N -0.554 119.206 119.800 -0.067 0.000 2.235 8 Q HA 0.395 4.735 4.340 0.000 0.000 0.250 8 Q C -0.654 175.254 176.000 -0.154 0.000 0.909 8 Q CA -0.871 54.875 55.803 -0.095 0.000 0.910 8 Q CB 1.405 30.088 28.738 -0.092 0.000 1.223 8 Q HN 0.092 nan 8.270 nan 0.000 0.432 9 V N 3.294 123.091 119.914 -0.195 0.000 2.356 9 V HA 0.092 4.212 4.120 0.000 0.000 0.258 9 V C -0.163 175.603 176.094 -0.546 0.000 1.065 9 V CA -0.001 62.090 62.300 -0.348 0.000 0.935 9 V CB 0.114 31.775 31.823 -0.269 0.000 1.061 9 V HN 0.690 nan 8.190 nan 0.000 0.484 10 Q N 4.159 123.585 119.800 -0.624 0.000 2.337 10 Q HA 0.654 4.995 4.340 0.000 0.000 0.270 10 Q C -1.573 174.041 176.000 -0.644 0.000 1.043 10 Q CA -0.481 55.004 55.803 -0.531 0.000 0.794 10 Q CB 2.773 31.373 28.738 -0.231 0.000 1.281 10 Q HN 0.641 nan 8.270 nan 0.000 0.446 11 F N 0.961 120.866 119.950 -0.075 0.000 2.507 11 F HA 0.382 4.909 4.527 0.000 0.000 0.325 11 F C 0.085 175.953 175.800 0.114 0.000 1.116 11 F CA -1.048 56.954 58.000 0.003 0.000 0.930 11 F CB 1.420 40.413 39.000 -0.011 0.000 1.146 11 F HN 0.255 nan 8.300 nan 0.000 0.447 12 K N 4.019 124.573 120.400 0.256 0.000 2.349 12 K HA 0.497 4.817 4.320 0.000 0.000 0.288 12 K C -1.363 175.335 176.600 0.163 0.000 1.058 12 K CA -0.268 56.120 56.287 0.168 0.000 0.953 12 K CB 0.538 33.014 32.500 -0.040 0.000 0.997 12 K HN 0.824 nan 8.250 nan 0.000 0.477 13 L N 6.100 127.463 121.223 0.232 0.000 2.313 13 L HA 0.409 4.749 4.340 0.000 0.000 0.283 13 L C -0.972 175.971 176.870 0.121 0.000 1.013 13 L CA -0.987 53.974 54.840 0.202 0.000 0.816 13 L CB 1.625 43.867 42.059 0.305 0.000 1.236 13 L HN 0.542 nan 8.230 nan 0.000 0.419 14 V N 3.801 123.752 119.914 0.062 0.000 2.370 14 V HA 0.456 4.576 4.120 0.000 0.000 0.283 14 V C -0.387 175.823 176.094 0.193 0.000 1.023 14 V CA -0.678 61.675 62.300 0.089 0.000 0.857 14 V CB 1.451 33.307 31.823 0.055 0.000 0.985 14 V HN 0.699 nan 8.190 nan 0.000 0.443 15 L N 6.927 128.302 121.223 0.253 0.000 2.262 15 L HA 0.727 5.067 4.340 0.000 0.000 0.288 15 L C -0.260 176.688 176.870 0.129 0.000 1.035 15 L CA -0.382 54.561 54.840 0.171 0.000 0.820 15 L CB 1.310 43.480 42.059 0.185 0.000 1.204 15 L HN 0.875 nan 8.230 nan 0.000 0.424 16 V N 1.603 121.505 119.914 -0.020 0.000 3.126 16 V HA 1.106 5.226 4.120 0.000 0.000 0.314 16 V C -0.135 175.608 176.094 -0.585 0.000 1.138 16 V CA -0.015 62.119 62.300 -0.278 0.000 1.034 16 V CB 1.585 33.291 31.823 -0.196 0.000 1.075 16 V HN 0.911 nan 8.190 nan 0.000 0.442 17 G N 0.621 108.675 108.800 -1.243 0.000 2.347 17 G HA2 0.277 4.237 3.960 0.000 0.000 0.321 17 G HA3 0.277 4.237 3.960 0.000 0.000 0.321 17 G C -1.636 172.888 174.900 -0.626 0.000 1.412 17 G CA -0.571 43.843 45.100 -1.143 0.000 0.990 17 G HN 0.972 nan 8.290 nan 0.000 0.637 18 D N -0.101 120.266 120.400 -0.056 0.000 2.419 18 D HA 0.451 5.091 4.640 0.000 0.000 0.236 18 D C 1.322 177.686 176.300 0.106 0.000 1.165 18 D CA 1.298 55.445 54.000 0.244 0.000 0.882 18 D CB 0.585 41.568 40.800 0.304 0.000 1.201 18 D HN 0.811 nan 8.370 nan 0.000 0.443 19 G N -0.527 108.359 108.800 0.144 0.000 2.380 19 G HA2 0.382 4.342 3.960 0.000 0.000 0.242 19 G HA3 0.382 4.342 3.960 0.000 0.000 0.242 19 G C 1.050 175.998 174.900 0.080 0.000 1.298 19 G CA -0.032 45.125 45.100 0.094 0.000 0.878 19 G HN 0.808 nan 8.290 nan 0.000 0.542 20 G N 1.002 109.837 108.800 0.059 0.000 2.159 20 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 20 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 20 G C 1.172 176.102 174.900 0.050 0.000 0.977 20 G CA 1.297 46.431 45.100 0.056 0.000 0.652 20 G HN 1.714 nan 8.290 nan 0.000 0.531 21 T N -2.139 112.439 114.554 0.039 0.000 3.100 21 T HA 0.449 4.799 4.350 0.000 0.000 0.253 21 T C 2.035 176.736 174.700 0.002 0.000 1.118 21 T CA 1.369 63.482 62.100 0.022 0.000 1.058 21 T CB 0.515 69.391 68.868 0.013 0.000 0.953 21 T HN 2.164 nan 8.240 nan 0.000 0.515 22 G N 1.518 110.332 108.800 0.024 0.000 2.145 22 G HA2 -0.197 3.763 3.960 0.000 0.000 0.176 22 G HA3 -0.197 3.763 3.960 0.000 0.000 0.176 22 G C 0.612 175.562 174.900 0.083 0.000 1.013 22 G CA 0.115 45.245 45.100 0.051 0.000 0.689 22 G HN 0.486 nan 8.290 nan 0.000 0.506 23 K N -0.458 119.980 120.400 0.064 0.000 2.025 23 K HA -0.021 4.299 4.320 0.000 0.000 0.207 23 K C 2.525 179.213 176.600 0.146 0.000 1.049 23 K CA 1.758 58.105 56.287 0.100 0.000 0.933 23 K CB -0.207 32.321 32.500 0.047 0.000 0.714 23 K HN 0.305 nan 8.250 nan 0.000 0.438 24 T N 0.862 115.477 114.554 0.101 0.000 2.821 24 T HA -0.092 4.258 4.350 0.000 0.000 0.267 24 T C 1.919 176.676 174.700 0.095 0.000 1.046 24 T CA 1.621 63.771 62.100 0.084 0.000 1.139 24 T CB -0.307 68.609 68.868 0.080 0.000 0.871 24 T HN 0.263 nan 8.240 nan 0.000 0.454 25 T N 2.014 116.637 114.554 0.116 0.000 2.746 25 T HA -0.066 4.284 4.350 0.000 0.000 0.267 25 T C 1.551 176.362 174.700 0.184 0.000 1.039 25 T CA 1.006 63.181 62.100 0.124 0.000 1.142 25 T CB -0.521 68.416 68.868 0.115 0.000 0.866 25 T HN 0.342 nan 8.240 nan 0.000 0.444 26 F N 1.595 121.603 119.950 0.096 0.000 2.075 26 F HA -0.066 4.461 4.527 0.000 0.000 0.297 26 F C 2.407 178.362 175.800 0.258 0.000 1.113 26 F CA 0.734 58.847 58.000 0.189 0.000 1.218 26 F CB -0.827 38.267 39.000 0.156 0.000 0.984 26 F HN -0.048 nan 8.300 nan 0.000 0.472 27 V N 0.833 120.795 119.914 0.081 0.000 2.626 27 V HA -0.236 3.884 4.120 0.000 0.000 0.252 27 V C 2.082 178.115 176.094 -0.102 0.000 1.067 27 V CA 1.883 64.128 62.300 -0.092 0.000 1.081 27 V CB -0.537 31.175 31.823 -0.184 0.000 0.686 27 V HN 0.356 nan 8.190 nan 0.000 0.468 28 K N -0.613 119.766 120.400 -0.034 0.000 2.504 28 K HA -0.028 4.292 4.320 0.000 0.000 0.195 28 K C 2.046 178.627 176.600 -0.031 0.000 1.036 28 K CA 0.190 56.493 56.287 0.028 0.000 0.984 28 K CB -0.050 32.487 32.500 0.062 0.000 0.788 28 K HN 0.314 nan 8.250 nan 0.000 0.488 29 R N 0.490 120.909 120.500 -0.135 0.000 2.096 29 R HA -0.089 4.251 4.340 0.000 0.000 0.235 29 R C 0.993 177.103 176.300 -0.318 0.000 1.127 29 R CA 1.028 56.936 56.100 -0.319 0.000 0.968 29 R CB -0.965 28.940 30.300 -0.657 0.000 0.861 29 R HN 0.288 nan 8.270 nan 0.000 0.440 30 H N 1.844 120.716 119.070 -0.330 0.000 3.015 30 H HA 0.054 4.610 4.556 -0.000 0.000 0.268 30 H C 1.240 176.497 175.328 -0.119 0.000 1.113 30 H CA 0.087 55.992 56.048 -0.238 0.000 1.479 30 H CB 0.340 29.997 29.762 -0.176 0.000 1.493 30 H HN 0.031 nan 8.280 nan 0.000 0.486 31 L N 3.187 124.362 121.223 -0.081 0.000 2.056 31 L HA -0.159 4.181 4.340 0.000 0.000 0.207 31 L C 2.330 179.251 176.870 0.085 0.000 1.078 31 L CA 1.389 56.218 54.840 -0.020 0.000 0.749 31 L CB -0.372 41.624 42.059 -0.106 0.000 0.901 31 L HN 0.500 nan 8.230 nan 0.000 0.433 32 T N -0.449 114.165 114.554 0.100 0.000 2.867 32 T HA -0.087 4.263 4.350 0.000 0.000 0.268 32 T C 1.848 176.695 174.700 0.245 0.000 1.057 32 T CA 1.167 63.385 62.100 0.195 0.000 1.136 32 T CB -0.426 68.522 68.868 0.133 0.000 0.874 32 T HN 0.553 nan 8.240 nan 0.000 0.466 33 G N 1.280 110.275 108.800 0.325 0.000 2.422 33 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 33 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 33 G C 1.463 176.451 174.900 0.147 0.000 1.146 33 G CA 1.225 46.405 45.100 0.134 0.000 0.769 33 G HN 0.524 nan 8.290 nan 0.000 0.547 34 E N 0.114 120.441 120.200 0.212 0.000 2.028 34 E HA -0.115 4.235 4.350 0.000 0.000 0.191 34 E C 2.020 178.678 176.600 0.096 0.000 0.988 34 E CA 0.778 57.269 56.400 0.153 0.000 0.799 34 E CB -0.632 29.176 29.700 0.180 0.000 0.755 34 E HN 0.267 nan 8.360 nan 0.000 0.447 35 F N 1.675 121.615 119.950 -0.017 0.000 2.161 35 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 35 F C 1.514 177.284 175.800 -0.049 0.000 1.089 35 F CA 1.582 59.562 58.000 -0.033 0.000 1.282 35 F CB 0.035 39.022 39.000 -0.023 0.000 1.010 35 F HN 0.061 nan 8.300 nan 0.000 0.485 36 E N 1.405 121.519 120.200 -0.143 0.000 2.437 36 E HA -0.007 4.343 4.350 0.000 0.000 0.189 36 E C 0.378 176.860 176.600 -0.197 0.000 1.054 36 E CA -0.060 56.196 56.400 -0.240 0.000 0.874 36 E CB -0.442 29.177 29.700 -0.135 0.000 1.011 36 E HN 0.552 nan 8.360 nan 0.000 0.474 37 K N 1.741 122.004 120.400 -0.228 0.000 2.336 37 K HA 0.064 4.384 4.320 0.000 0.000 0.262 37 K C 0.185 176.655 176.600 -0.217 0.000 0.992 37 K CA -0.027 56.070 56.287 -0.317 0.000 0.927 37 K CB 0.877 33.012 32.500 -0.609 0.000 0.956 37 K HN -0.206 nan 8.250 nan 0.000 0.495 38 K N 2.417 122.703 120.400 -0.190 0.000 2.413 38 K HA 0.099 4.419 4.320 0.000 0.000 0.257 38 K C -1.734 174.830 176.600 -0.061 0.000 0.946 38 K CA -0.874 55.339 56.287 -0.122 0.000 0.823 38 K CB 0.918 33.335 32.500 -0.138 0.000 1.109 38 K HN 0.652 nan 8.250 nan 0.000 0.427 39 Y N 4.765 124.978 120.300 -0.146 0.000 2.504 39 Y HA 0.224 4.774 4.550 -0.000 0.000 0.351 39 Y C -0.912 174.918 175.900 -0.117 0.000 0.988 39 Y CA -0.611 57.418 58.100 -0.118 0.000 1.239 39 Y CB 0.720 39.131 38.460 -0.081 0.000 1.128 39 Y HN 0.302 nan 8.280 nan 0.000 0.525 40 V N 9.070 128.766 119.914 -0.364 0.000 2.299 40 V HA 0.225 4.345 4.120 0.000 0.000 0.255 40 V C 1.272 176.994 176.094 -0.620 0.000 1.100 40 V CA 0.271 62.319 62.300 -0.420 0.000 0.938 40 V CB -0.651 30.965 31.823 -0.344 0.000 1.139 40 V HN 1.072 nan 8.190 nan 0.000 0.490 41 A N 5.019 127.379 122.820 -0.766 0.000 1.862 41 A HA -0.266 4.054 4.320 0.000 0.000 0.217 41 A C 2.428 179.792 177.584 -0.366 0.000 1.251 41 A CA 2.904 54.490 52.037 -0.752 0.000 0.673 41 A CB -1.185 17.581 19.000 -0.390 0.000 0.843 41 A HN 0.920 nan 8.150 nan 0.000 0.458 42 T N -2.001 112.433 114.554 -0.201 0.000 2.946 42 T HA 0.010 4.360 4.350 0.000 0.000 0.271 42 T C 1.236 175.911 174.700 -0.042 0.000 1.104 42 T CA 1.604 63.648 62.100 -0.092 0.000 1.114 42 T CB -0.420 68.412 68.868 -0.059 0.000 0.867 42 T HN 0.305 nan 8.240 nan 0.000 0.513 43 L N 0.315 121.514 121.223 -0.040 0.000 2.728 43 L HA 0.425 4.765 4.340 0.000 0.000 0.238 43 L C 1.693 178.608 176.870 0.075 0.000 1.143 43 L CA 0.017 54.889 54.840 0.052 0.000 0.937 43 L CB -0.265 41.866 42.059 0.120 0.000 1.225 43 L HN 0.486 nan 8.230 nan 0.000 0.507 44 G N 1.319 110.132 108.800 0.022 0.000 2.323 44 G HA2 -0.248 3.712 3.960 0.000 0.000 0.292 44 G HA3 -0.248 3.712 3.960 0.000 0.000 0.292 44 G C -0.261 174.727 174.900 0.147 0.000 1.040 44 G CA 0.656 45.807 45.100 0.087 0.000 0.942 44 G HN 0.220 nan 8.290 nan 0.000 0.506 45 V N -1.099 118.870 119.914 0.092 0.000 3.040 45 V HA 0.751 4.871 4.120 0.000 0.000 0.312 45 V C -0.522 175.624 176.094 0.086 0.000 1.115 45 V CA -1.030 61.344 62.300 0.123 0.000 0.998 45 V CB 2.146 34.020 31.823 0.085 0.000 1.042 45 V HN 0.344 nan 8.190 nan 0.000 0.433 46 E N 2.904 123.180 120.200 0.126 0.000 2.145 46 E HA 0.499 4.849 4.350 0.000 0.000 0.270 46 E C -1.344 175.277 176.600 0.034 0.000 0.906 46 E CA -0.510 55.946 56.400 0.093 0.000 0.761 46 E CB 2.145 31.949 29.700 0.173 0.000 1.116 46 E HN 0.504 nan 8.360 nan 0.000 0.408 47 V N 4.664 124.481 119.914 -0.161 0.000 2.364 47 V HA 0.151 4.271 4.120 0.000 0.000 0.272 47 V C -0.128 175.933 176.094 -0.055 0.000 1.036 47 V CA -0.470 61.716 62.300 -0.190 0.000 0.880 47 V CB 0.465 32.036 31.823 -0.419 0.000 0.991 47 V HN 0.654 nan 8.190 nan 0.000 0.460 48 H N 6.515 125.575 119.070 -0.017 0.000 2.504 48 H HA 0.321 4.877 4.556 0.000 0.000 0.322 48 H C -2.434 172.894 175.328 -0.001 0.000 1.055 48 H CA -1.998 54.048 56.048 -0.004 0.000 1.231 48 H CB 2.417 32.190 29.762 0.018 0.000 1.417 48 H HN 0.412 nan 8.280 nan 0.000 0.472 49 P HA 0.135 nan 4.420 nan 0.000 0.274 49 P C -0.419 176.818 177.300 -0.104 0.000 1.504 49 P CA -0.300 62.805 63.100 0.009 0.000 1.011 49 P CB 0.141 31.832 31.700 -0.015 0.000 1.366 50 L N 4.040 125.183 121.223 -0.133 0.000 2.259 50 L HA 0.388 4.728 4.340 0.000 0.000 0.288 50 L C 0.338 177.070 176.870 -0.230 0.000 1.051 50 L CA -1.094 53.430 54.840 -0.527 0.000 0.824 50 L CB 1.181 42.875 42.059 -0.608 0.000 1.206 50 L HN 0.014 nan 8.230 nan 0.000 0.429 51 V N 3.771 123.547 119.914 -0.231 0.000 2.498 51 V HA 0.355 4.475 4.120 0.000 0.000 0.279 51 V C -0.135 175.709 176.094 -0.417 0.000 1.048 51 V CA -0.014 62.175 62.300 -0.186 0.000 0.967 51 V CB 1.125 32.865 31.823 -0.138 0.000 0.988 51 V HN 0.369 nan 8.190 nan 0.000 0.473 52 F N 2.557 122.318 119.950 -0.314 0.000 2.532 52 F HA 0.541 5.068 4.527 0.000 0.000 0.321 52 F C 0.137 175.593 175.800 -0.573 0.000 1.089 52 F CA -0.611 57.112 58.000 -0.462 0.000 0.926 52 F CB 1.698 40.395 39.000 -0.505 0.000 1.168 52 F HN 0.484 nan 8.300 nan 0.000 0.459 53 H N 0.124 119.193 119.070 -0.002 0.000 2.638 53 H HA 0.378 4.934 4.556 0.000 0.000 0.303 53 H C 0.178 175.625 175.328 0.198 0.000 1.034 53 H CA -0.586 55.509 56.048 0.078 0.000 1.225 53 H CB 1.155 30.937 29.762 0.033 0.000 1.394 53 H HN 0.638 nan 8.280 nan 0.000 0.477 54 T N -0.578 114.169 114.554 0.321 0.000 2.884 54 T HA 0.026 4.376 4.350 0.000 0.000 0.277 54 T C 1.542 176.380 174.700 0.230 0.000 0.976 54 T CA -0.758 61.554 62.100 0.354 0.000 0.956 54 T CB 0.905 69.969 68.868 0.328 0.000 1.113 54 T HN 0.702 nan 8.240 nan 0.000 0.554 55 N N 0.322 119.130 118.700 0.180 0.000 2.459 55 N HA -0.092 4.648 4.740 0.000 0.000 0.181 55 N C 1.231 176.800 175.510 0.098 0.000 1.046 55 N CA 0.531 53.653 53.050 0.121 0.000 0.904 55 N CB -0.240 38.301 38.487 0.091 0.000 0.964 55 N HN 0.608 nan 8.380 nan 0.000 0.444 56 R N 0.216 120.778 120.500 0.102 0.000 2.466 56 R HA 0.281 4.621 4.340 0.000 0.000 0.279 56 R C 0.347 176.700 176.300 0.087 0.000 0.976 56 R CA 0.358 56.507 56.100 0.082 0.000 1.081 56 R CB 0.406 30.748 30.300 0.071 0.000 1.215 56 R HN 0.375 nan 8.270 nan 0.000 0.546 57 G N 1.773 110.638 108.800 0.109 0.000 2.434 57 G HA2 -0.148 3.812 3.960 0.000 0.000 0.671 57 G HA3 -0.148 3.812 3.960 0.000 0.000 0.671 57 G C -3.107 171.869 174.900 0.127 0.000 1.280 57 G CA -1.208 43.957 45.100 0.109 0.000 0.975 57 G HN -0.071 nan 8.290 nan 0.000 0.510 58 P HA 0.637 nan 4.420 nan 0.000 0.288 58 P C -0.090 177.193 177.300 -0.027 0.000 1.267 58 P CA -0.398 62.719 63.100 0.028 0.000 0.815 58 P CB 1.137 32.873 31.700 0.061 0.000 0.989 59 I N -1.302 119.231 120.570 -0.062 0.000 2.730 59 I HA 0.668 4.838 4.170 0.000 0.000 0.298 59 I C -0.836 175.210 176.117 -0.117 0.000 1.089 59 I CA -1.302 59.949 61.300 -0.081 0.000 1.041 59 I CB 3.081 41.088 38.000 0.011 0.000 1.235 59 I HN 0.165 nan 8.210 nan 0.000 0.423 60 K N 4.324 124.601 120.400 -0.204 0.000 2.426 60 K HA 0.541 4.861 4.320 0.000 0.000 0.254 60 K C -2.086 174.434 176.600 -0.133 0.000 0.936 60 K CA -0.525 55.692 56.287 -0.116 0.000 0.801 60 K CB 1.696 34.137 32.500 -0.097 0.000 1.139 60 K HN 0.589 nan 8.250 nan 0.000 0.424 61 F N 2.771 122.856 119.950 0.224 0.000 2.388 61 F HA 0.307 4.834 4.527 0.000 0.000 0.358 61 F C 0.181 176.108 175.800 0.212 0.000 1.122 61 F CA -0.621 57.553 58.000 0.291 0.000 1.056 61 F CB 1.243 40.480 39.000 0.395 0.000 1.155 61 F HN 0.466 nan 8.300 nan 0.000 0.461 62 N N 2.786 121.711 118.700 0.375 0.000 2.602 62 N HA 0.271 5.011 4.740 0.000 0.000 0.238 62 N C -1.092 174.687 175.510 0.448 0.000 1.084 62 N CA -0.332 52.913 53.050 0.325 0.000 0.952 62 N CB 0.800 39.457 38.487 0.283 0.000 1.244 62 N HN 0.220 nan 8.380 nan 0.000 0.512 63 V N 2.458 122.605 119.914 0.388 0.000 2.427 63 V HA 0.096 4.216 4.120 0.000 0.000 0.268 63 V C -0.253 176.081 176.094 0.400 0.000 1.046 63 V CA -0.467 62.067 62.300 0.390 0.000 0.970 63 V CB -0.122 31.879 31.823 0.297 0.000 1.001 63 V HN 0.578 nan 8.190 nan 0.000 0.476 64 W N 3.579 124.935 121.300 0.093 0.000 2.342 64 W HA 0.445 5.105 4.660 -0.000 0.000 0.310 64 W C 0.131 176.753 176.519 0.172 0.000 1.128 64 W CA -0.775 56.600 57.345 0.050 0.000 1.322 64 W CB 0.575 29.883 29.460 -0.253 0.000 1.251 64 W HN 0.552 nan 8.180 nan 0.000 0.439 65 D N 2.166 122.784 120.400 0.364 0.000 2.344 65 D HA 0.174 4.814 4.640 0.000 0.000 0.239 65 D C 0.018 176.511 176.300 0.322 0.000 1.064 65 D CA -0.339 53.845 54.000 0.306 0.000 0.829 65 D CB 1.302 42.206 40.800 0.174 0.000 1.129 65 D HN 0.110 nan 8.370 nan 0.000 0.506 66 T N 1.998 116.721 114.554 0.282 0.000 2.900 66 T HA 0.417 4.767 4.350 0.000 0.000 0.307 66 T C 1.048 175.836 174.700 0.147 0.000 1.065 66 T CA 0.137 62.351 62.100 0.190 0.000 1.105 66 T CB 0.949 69.816 68.868 -0.002 0.000 0.979 66 T HN 0.430 nan 8.240 nan 0.000 0.544 67 A N 3.369 126.276 122.820 0.145 0.000 2.220 67 A HA 0.511 4.831 4.320 0.000 0.000 0.211 67 A C 1.259 178.896 177.584 0.089 0.000 1.176 67 A CA 0.547 52.661 52.037 0.128 0.000 0.834 67 A CB -0.355 18.752 19.000 0.177 0.000 0.868 67 A HN 0.929 nan 8.150 nan 0.000 0.488 68 G N -1.089 107.757 108.800 0.076 0.000 2.606 68 G HA2 0.500 4.460 3.960 0.000 0.000 0.262 68 G HA3 0.500 4.460 3.960 0.000 0.000 0.262 68 G C -0.402 174.530 174.900 0.054 0.000 1.394 68 G CA -0.525 44.611 45.100 0.059 0.000 1.044 68 G HN 0.187 nan 8.290 nan 0.000 0.553 69 L N 0.342 121.598 121.223 0.055 0.000 2.960 69 L HA 0.348 4.688 4.340 0.000 0.000 0.274 69 L C 0.048 176.969 176.870 0.086 0.000 1.327 69 L CA -0.182 54.697 54.840 0.067 0.000 0.860 69 L CB 0.805 42.903 42.059 0.064 0.000 1.239 69 L HN 0.348 nan 8.230 nan 0.000 0.551 70 E N 1.737 121.991 120.200 0.091 0.000 2.442 70 E HA 0.135 4.485 4.350 0.000 0.000 0.260 70 E C 0.197 176.925 176.600 0.214 0.000 1.148 70 E CA 0.427 56.896 56.400 0.115 0.000 0.976 70 E CB 0.521 30.280 29.700 0.099 0.000 0.967 70 E HN 0.309 nan 8.360 nan 0.000 0.454 71 K N 1.037 121.515 120.400 0.130 0.000 2.328 71 K HA 0.370 4.691 4.320 0.000 0.000 0.246 71 K C -0.731 175.744 176.600 -0.208 0.000 0.955 71 K CA -0.953 55.363 56.287 0.049 0.000 0.817 71 K CB 0.757 33.162 32.500 -0.159 0.000 1.208 71 K HN 0.438 nan 8.250 nan 0.000 0.432 72 F N 0.705 120.357 119.950 -0.496 0.000 2.604 72 F HA 0.242 4.769 4.527 0.000 0.000 0.393 72 F C 1.077 176.582 175.800 -0.492 0.000 1.043 72 F CA 0.800 58.125 58.000 -1.124 0.000 1.227 72 F CB -0.292 37.990 39.000 -1.196 0.000 1.016 72 F HN 0.944 nan 8.300 nan 0.000 0.556 73 G N 2.240 110.853 108.800 -0.311 0.000 2.349 73 G HA2 -0.190 3.770 3.960 0.000 0.000 0.213 73 G HA3 -0.190 3.770 3.960 0.000 0.000 0.213 73 G C 0.772 175.627 174.900 -0.074 0.000 1.044 73 G CA -0.254 44.755 45.100 -0.152 0.000 0.633 73 G HN 1.517 nan 8.290 nan 0.000 0.506 74 G N 0.738 109.483 108.800 -0.091 0.000 3.636 74 G HA2 0.566 4.526 3.960 0.000 0.000 0.260 74 G HA3 0.566 4.526 3.960 0.000 0.000 0.260 74 G C -0.241 174.681 174.900 0.035 0.000 1.014 74 G CA -0.126 44.958 45.100 -0.026 0.000 1.797 74 G HN 0.596 nan 8.290 nan 0.000 0.637 75 L N 0.604 121.862 121.223 0.059 0.000 2.441 75 L HA 0.445 4.785 4.340 0.000 0.000 0.270 75 L C 0.442 177.313 176.870 0.000 0.000 0.973 75 L CA -1.106 53.712 54.840 -0.038 0.000 0.842 75 L CB 2.411 44.355 42.059 -0.191 0.000 1.239 75 L HN 0.273 nan 8.230 nan 0.000 0.406 76 R N 1.152 121.651 120.500 -0.001 0.000 2.811 76 R HA -0.054 4.286 4.340 0.000 0.000 0.265 76 R C 0.723 177.063 176.300 0.065 0.000 1.026 76 R CA 0.179 56.310 56.100 0.051 0.000 1.142 76 R CB 0.513 30.851 30.300 0.064 0.000 1.027 76 R HN 0.521 nan 8.270 nan 0.000 0.465 77 D N 1.888 122.358 120.400 0.118 0.000 2.178 77 D HA -0.095 4.545 4.640 0.000 0.000 0.201 77 D C 1.622 177.998 176.300 0.126 0.000 0.980 77 D CA 1.737 55.836 54.000 0.166 0.000 0.842 77 D CB -0.367 40.513 40.800 0.132 0.000 0.948 77 D HN 0.809 nan 8.370 nan 0.000 0.472 78 G N -0.448 108.409 108.800 0.096 0.000 2.450 78 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 78 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 78 G C 1.580 176.512 174.900 0.053 0.000 1.130 78 G CA 0.619 45.772 45.100 0.087 0.000 0.760 78 G HN 0.310 nan 8.290 nan 0.000 0.557 79 Y N 0.432 120.683 120.300 -0.082 0.000 2.128 79 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 79 Y C 2.497 178.166 175.900 -0.385 0.000 1.154 79 Y CA 1.818 59.803 58.100 -0.192 0.000 1.149 79 Y CB -0.084 38.203 38.460 -0.288 0.000 0.976 79 Y HN 0.269 nan 8.280 nan 0.000 0.505 80 Y N -0.344 119.998 120.300 0.069 0.000 2.365 80 Y HA 0.099 4.649 4.550 0.000 0.000 0.293 80 Y C 0.975 176.799 175.900 -0.127 0.000 1.119 80 Y CA -0.398 57.679 58.100 -0.039 0.000 1.203 80 Y CB -0.683 37.831 38.460 0.091 0.000 1.026 80 Y HN -0.121 nan 8.280 nan 0.000 0.549 81 I N 2.187 122.785 120.570 0.047 0.000 2.828 81 I HA -0.257 3.913 4.170 0.000 0.000 0.292 81 I C 0.618 176.685 176.117 -0.084 0.000 1.206 81 I CA 1.156 62.459 61.300 0.004 0.000 1.420 81 I CB 0.069 38.081 38.000 0.021 0.000 1.368 81 I HN 0.443 nan 8.210 nan 0.000 0.556 82 Q N 2.429 122.204 119.800 -0.043 0.000 2.429 82 Q HA -0.187 4.153 4.340 0.000 0.000 0.232 82 Q C 0.132 176.088 176.000 -0.073 0.000 0.724 82 Q CA 0.517 56.292 55.803 -0.048 0.000 1.287 82 Q CB -1.201 27.510 28.738 -0.044 0.000 1.429 82 Q HN 0.849 nan 8.270 nan 0.000 0.721 83 A N 0.549 123.315 122.820 -0.089 0.000 2.462 83 A HA 0.173 4.493 4.320 0.000 0.000 0.243 83 A C 0.833 178.418 177.584 0.001 0.000 1.076 83 A CA 0.474 52.462 52.037 -0.083 0.000 0.773 83 A CB 0.388 19.354 19.000 -0.058 0.000 1.010 83 A HN 0.387 nan 8.150 nan 0.000 0.493 84 Q N -0.142 119.685 119.800 0.045 0.000 2.352 84 Q HA 0.235 4.575 4.340 0.000 0.000 0.212 84 Q C 0.028 176.056 176.000 0.046 0.000 0.888 84 Q CA 0.656 56.502 55.803 0.071 0.000 0.934 84 Q CB 0.391 29.225 28.738 0.160 0.000 1.093 84 Q HN 0.989 nan 8.270 nan 0.000 0.523 85 C N -3.486 115.849 119.300 0.059 0.000 3.231 85 C HA 0.932 5.392 4.460 0.000 0.000 0.343 85 C C -1.447 173.574 174.990 0.052 0.000 1.349 85 C CA -0.994 58.054 59.018 0.051 0.000 1.209 85 C CB 0.996 28.769 27.740 0.054 0.000 1.475 85 C HN 0.156 nan 8.230 nan 0.000 0.460 86 A N 0.456 123.293 122.820 0.027 0.000 2.612 86 A HA 0.895 5.215 4.320 0.000 0.000 0.293 86 A C -1.712 175.848 177.584 -0.041 0.000 1.075 86 A CA -0.532 51.515 52.037 0.018 0.000 0.680 86 A CB 1.009 20.031 19.000 0.037 0.000 1.279 86 A HN 1.227 nan 8.150 nan 0.000 0.411 87 I N 1.287 121.827 120.570 -0.050 0.000 2.466 87 I HA 0.420 4.590 4.170 0.000 0.000 0.289 87 I C -0.979 175.080 176.117 -0.098 0.000 1.026 87 I CA -0.327 60.901 61.300 -0.119 0.000 1.078 87 I CB 1.834 39.728 38.000 -0.176 0.000 1.249 87 I HN 0.500 nan 8.210 nan 0.000 0.429 88 I N 6.434 126.933 120.570 -0.118 0.000 2.354 88 I HA 0.460 4.630 4.170 0.000 0.000 0.292 88 I C -0.296 175.757 176.117 -0.106 0.000 0.989 88 I CA -0.353 60.884 61.300 -0.106 0.000 1.188 88 I CB 1.682 39.642 38.000 -0.067 0.000 1.342 88 I HN 0.519 nan 8.210 nan 0.000 0.457 89 M N 7.480 127.005 119.600 -0.125 0.000 2.528 89 M HA 0.619 5.099 4.480 0.000 0.000 0.321 89 M C -1.342 174.983 176.300 0.042 0.000 1.153 89 M CA -0.532 54.696 55.300 -0.120 0.000 0.951 89 M CB 1.857 34.340 32.600 -0.195 0.000 1.705 89 M HN 0.533 nan 8.290 nan 0.000 0.451 90 F N 0.327 120.243 119.950 -0.056 0.000 2.650 90 F HA 0.745 5.272 4.527 -0.000 0.000 0.320 90 F C -1.429 174.370 175.800 -0.002 0.000 1.091 90 F CA -1.196 56.807 58.000 0.005 0.000 0.962 90 F CB 0.907 39.959 39.000 0.087 0.000 1.363 90 F HN 0.435 nan 8.300 nan 0.000 0.482 91 D N 1.042 121.552 120.400 0.184 0.000 2.233 91 D HA 0.283 4.923 4.640 0.000 0.000 0.240 91 D C 0.748 177.139 176.300 0.152 0.000 1.074 91 D CA -0.568 53.464 54.000 0.054 0.000 0.838 91 D CB 2.119 42.964 40.800 0.076 0.000 1.124 91 D HN 0.688 nan 8.370 nan 0.000 0.475 92 V N 1.946 121.872 119.914 0.020 0.000 3.380 92 V HA -0.000 4.120 4.120 0.000 0.000 0.268 92 V C 1.343 177.473 176.094 0.059 0.000 1.168 92 V CA 1.749 64.094 62.300 0.075 0.000 1.156 92 V CB -1.096 30.707 31.823 -0.034 0.000 0.785 92 V HN 0.695 nan 8.190 nan 0.000 0.487 93 T N -3.213 111.375 114.554 0.056 0.000 3.086 93 T HA 0.250 4.600 4.350 0.000 0.000 0.250 93 T C 0.795 175.531 174.700 0.060 0.000 1.074 93 T CA 0.606 62.736 62.100 0.049 0.000 0.988 93 T CB 0.023 68.916 68.868 0.041 0.000 0.988 93 T HN 0.530 nan 8.240 nan 0.000 0.530 94 S N 0.735 116.487 115.700 0.087 0.000 2.745 94 S HA 0.378 4.848 4.470 0.000 0.000 0.283 94 S C 1.158 175.820 174.600 0.103 0.000 1.170 94 S CA -0.940 57.312 58.200 0.087 0.000 1.119 94 S CB 0.671 63.925 63.200 0.090 0.000 1.035 94 S HN 0.300 nan 8.310 nan 0.000 0.483 95 R N 2.627 123.169 120.500 0.071 0.000 2.105 95 R HA -0.075 4.265 4.340 0.000 0.000 0.239 95 R C 1.954 178.283 176.300 0.048 0.000 1.135 95 R CA 1.314 57.450 56.100 0.059 0.000 0.967 95 R CB -0.832 29.487 30.300 0.032 0.000 0.861 95 R HN 0.561 nan 8.270 nan 0.000 0.442 96 V N 1.970 121.908 119.914 0.041 0.000 2.490 96 V HA -0.228 3.892 4.120 0.000 0.000 0.250 96 V C 2.554 178.666 176.094 0.030 0.000 1.061 96 V CA 2.485 64.798 62.300 0.022 0.000 1.064 96 V CB -0.495 31.350 31.823 0.037 0.000 0.670 96 V HN 0.576 nan 8.190 nan 0.000 0.461 97 T N -2.599 112.009 114.554 0.090 0.000 2.821 97 T HA -0.257 4.093 4.350 0.000 0.000 0.267 97 T C 1.877 176.630 174.700 0.089 0.000 1.046 97 T CA 1.869 64.054 62.100 0.141 0.000 1.139 97 T CB -0.649 68.342 68.868 0.205 0.000 0.871 97 T HN 0.590 nan 8.240 nan 0.000 0.454 98 Y N 2.136 122.338 120.300 -0.162 0.000 2.337 98 Y HA 0.193 4.743 4.550 -0.000 0.000 0.293 98 Y C 2.215 177.864 175.900 -0.418 0.000 1.123 98 Y CA 0.851 58.631 58.100 -0.533 0.000 1.201 98 Y CB -0.120 37.859 38.460 -0.802 0.000 1.011 98 Y HN -0.025 nan 8.280 nan 0.000 0.545 99 K N 0.303 120.471 120.400 -0.387 0.000 2.148 99 K HA -0.104 4.216 4.320 0.000 0.000 0.204 99 K C 1.374 177.745 176.600 -0.381 0.000 1.050 99 K CA 0.949 56.993 56.287 -0.405 0.000 0.942 99 K CB -0.426 31.940 32.500 -0.222 0.000 0.724 99 K HN 0.368 nan 8.250 nan 0.000 0.446 100 N N 0.928 119.455 118.700 -0.288 0.000 2.512 100 N HA -0.070 4.670 4.740 0.000 0.000 0.183 100 N C 1.715 177.112 175.510 -0.188 0.000 1.073 100 N CA 0.206 53.081 53.050 -0.292 0.000 0.911 100 N CB -0.128 38.281 38.487 -0.130 0.000 0.964 100 N HN -0.112 nan 8.380 nan 0.000 0.447 101 V N 2.211 121.991 119.914 -0.224 0.000 2.250 101 V HA -0.226 3.894 4.120 0.000 0.000 0.250 101 V C -0.540 175.451 176.094 -0.173 0.000 1.060 101 V CA 2.002 64.172 62.300 -0.217 0.000 1.030 101 V CB -1.378 30.118 31.823 -0.545 0.000 0.643 101 V HN 0.219 nan 8.190 nan 0.000 0.445 102 P HA -0.177 nan 4.420 nan 0.000 0.217 102 P C 1.189 178.471 177.300 -0.030 0.000 1.151 102 P CA 1.932 65.050 63.100 0.029 0.000 0.849 102 P CB -0.258 31.423 31.700 -0.032 0.000 0.787 103 N N -2.292 116.296 118.700 -0.186 0.000 2.216 103 N HA -0.130 4.610 4.740 0.000 0.000 0.183 103 N C 1.637 177.058 175.510 -0.149 0.000 1.017 103 N CA 0.692 53.589 53.050 -0.256 0.000 0.861 103 N CB -0.440 37.677 38.487 -0.617 0.000 0.986 103 N HN 0.227 nan 8.380 nan 0.000 0.428 104 W N 0.730 122.027 121.300 -0.005 0.000 2.381 104 W HA -0.088 4.572 4.660 -0.000 0.000 0.301 104 W C 2.328 178.892 176.519 0.075 0.000 1.205 104 W CA 0.821 58.201 57.345 0.059 0.000 1.285 104 W CB -0.471 29.018 29.460 0.048 0.000 1.133 104 W HN 0.258 nan 8.180 nan 0.000 0.521 105 H N 0.025 119.194 119.070 0.166 0.000 2.319 105 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 105 H C 2.571 177.922 175.328 0.039 0.000 1.092 105 H CA 1.656 57.764 56.048 0.100 0.000 1.302 105 H CB 0.019 29.863 29.762 0.137 0.000 1.373 105 H HN -0.035 nan 8.280 nan 0.000 0.497 106 R N 0.278 120.844 120.500 0.109 0.000 2.094 106 R HA -0.170 4.170 4.340 0.000 0.000 0.239 106 R C 1.914 178.215 176.300 0.002 0.000 1.137 106 R CA 2.070 58.166 56.100 -0.007 0.000 0.943 106 R CB -0.239 30.037 30.300 -0.041 0.000 0.850 106 R HN 0.411 nan 8.270 nan 0.000 0.433 107 D N 0.359 120.769 120.400 0.016 0.000 2.116 107 D HA -0.192 4.448 4.640 0.000 0.000 0.193 107 D C 1.929 178.096 176.300 -0.223 0.000 0.998 107 D CA 1.114 55.103 54.000 -0.018 0.000 0.836 107 D CB -0.176 40.687 40.800 0.105 0.000 0.951 107 D HN 0.185 nan 8.370 nan 0.000 0.449 108 L N -0.291 120.791 121.223 -0.234 0.000 1.994 108 L HA -0.175 4.165 4.340 0.000 0.000 0.208 108 L C 2.557 179.321 176.870 -0.176 0.000 1.071 108 L CA 0.759 55.372 54.840 -0.378 0.000 0.745 108 L CB -0.311 41.683 42.059 -0.109 0.000 0.892 108 L HN -0.027 nan 8.230 nan 0.000 0.431 109 V N -0.257 119.646 119.914 -0.019 0.000 2.392 109 V HA -0.328 3.792 4.120 0.000 0.000 0.249 109 V C 2.691 178.774 176.094 -0.018 0.000 1.059 109 V CA 1.839 64.147 62.300 0.013 0.000 1.051 109 V CB -0.609 31.249 31.823 0.058 0.000 0.658 109 V HN 0.452 nan 8.190 nan 0.000 0.455 110 R N -0.267 120.214 120.500 -0.032 0.000 2.115 110 R HA -0.190 4.150 4.340 0.000 0.000 0.239 110 R C 2.125 178.421 176.300 -0.006 0.000 1.133 110 R CA 2.456 58.546 56.100 -0.017 0.000 0.935 110 R CB -0.377 29.916 30.300 -0.011 0.000 0.853 110 R HN 0.428 nan 8.270 nan 0.000 0.433 111 V N -0.500 119.403 119.914 -0.018 0.000 2.407 111 V HA -0.205 3.915 4.120 0.000 0.000 0.245 111 V C 2.155 178.260 176.094 0.018 0.000 1.041 111 V CA 1.575 63.891 62.300 0.025 0.000 1.040 111 V CB -0.075 31.806 31.823 0.097 0.000 0.671 111 V HN 0.541 nan 8.190 nan 0.000 0.455 112 C N -1.599 117.697 119.300 -0.007 0.000 2.912 112 C HA 0.306 4.766 4.460 0.000 0.000 0.274 112 C C 1.265 176.263 174.990 0.012 0.000 1.248 112 C CA -0.611 58.411 59.018 0.008 0.000 1.694 112 C CB -0.664 27.079 27.740 0.004 0.000 2.024 112 C HN 0.712 nan 8.230 nan 0.000 0.605 113 E N 0.563 120.770 120.200 0.011 0.000 3.148 113 E HA -0.241 4.109 4.350 0.000 0.000 0.342 113 E C -0.547 176.072 176.600 0.032 0.000 1.461 113 E CA 1.125 57.536 56.400 0.018 0.000 1.588 113 E CB -1.174 28.535 29.700 0.014 0.000 1.798 113 E HN 0.446 nan 8.360 nan 0.000 0.512 114 N N 1.851 120.569 118.700 0.031 0.000 2.469 114 N HA 0.342 5.082 4.740 0.000 0.000 0.239 114 N C -0.617 174.913 175.510 0.034 0.000 1.053 114 N CA 0.321 53.394 53.050 0.039 0.000 0.937 114 N CB -0.270 38.236 38.487 0.031 0.000 1.163 114 N HN 0.292 nan 8.380 nan 0.000 0.509 115 I N -1.127 119.468 120.570 0.042 0.000 2.730 115 I HA 0.620 4.790 4.170 0.000 0.000 0.298 115 I C -2.560 173.589 176.117 0.054 0.000 1.089 115 I CA -2.616 58.705 61.300 0.034 0.000 1.041 115 I CB 2.340 40.357 38.000 0.029 0.000 1.235 115 I HN 0.048 nan 8.210 nan 0.000 0.423 116 P HA 0.365 nan 4.420 nan 0.000 0.271 116 P C -0.884 176.510 177.300 0.156 0.000 1.233 116 P CA 0.397 63.575 63.100 0.129 0.000 0.764 116 P CB 0.635 32.355 31.700 0.033 0.000 0.825 117 I N 2.981 123.649 120.570 0.164 0.000 2.509 117 I HA 0.332 4.502 4.170 0.000 0.000 0.293 117 I C -0.172 175.915 176.117 -0.050 0.000 1.020 117 I CA -1.152 60.166 61.300 0.031 0.000 1.088 117 I CB 2.435 40.393 38.000 -0.071 0.000 1.267 117 I HN 0.008 nan 8.210 nan 0.000 0.430 118 V N 6.076 125.916 119.914 -0.123 0.000 2.483 118 V HA 0.396 4.516 4.120 0.000 0.000 0.295 118 V C -0.443 175.520 176.094 -0.218 0.000 1.035 118 V CA -0.730 61.416 62.300 -0.258 0.000 0.896 118 V CB 1.950 33.629 31.823 -0.239 0.000 0.986 118 V HN 0.422 nan 8.190 nan 0.000 0.447 119 L N 5.481 126.580 121.223 -0.206 0.000 2.272 119 L HA 0.609 4.949 4.340 0.000 0.000 0.289 119 L C -0.497 176.277 176.870 -0.160 0.000 1.032 119 L CA 0.340 55.133 54.840 -0.077 0.000 0.810 119 L CB 0.842 42.965 42.059 0.107 0.000 1.205 119 L HN 0.763 nan 8.230 nan 0.000 0.422 120 C N 3.755 122.926 119.300 -0.216 0.000 2.379 120 C HA 0.782 5.242 4.460 0.000 0.000 0.323 120 C C 0.692 175.347 174.990 -0.559 0.000 1.262 120 C CA -0.762 57.998 59.018 -0.430 0.000 1.581 120 C CB 0.811 28.242 27.740 -0.515 0.000 2.221 120 C HN 0.988 nan 8.230 nan 0.000 0.497 121 G N 3.044 111.432 108.800 -0.687 0.000 2.468 121 G HA2 0.393 4.353 3.960 0.000 0.000 0.320 121 G HA3 0.393 4.353 3.960 0.000 0.000 0.320 121 G C -0.530 174.037 174.900 -0.554 0.000 1.137 121 G CA -0.037 44.433 45.100 -1.049 0.000 0.984 121 G HN 0.717 nan 8.290 nan 0.000 0.462 122 N N 1.258 119.673 118.700 -0.475 0.000 2.476 122 N HA 0.317 5.057 4.740 0.000 0.000 0.275 122 N C 0.498 175.925 175.510 -0.138 0.000 1.190 122 N CA -0.414 52.489 53.050 -0.245 0.000 0.977 122 N CB 0.549 38.915 38.487 -0.203 0.000 1.200 122 N HN 0.525 nan 8.380 nan 0.000 0.515 123 K N -0.498 119.875 120.400 -0.046 0.000 3.235 123 K HA -0.105 4.215 4.320 0.000 0.000 0.273 123 K C 0.393 176.997 176.600 0.007 0.000 1.183 123 K CA 0.679 56.965 56.287 -0.000 0.000 0.807 123 K CB -2.312 30.189 32.500 0.002 0.000 1.297 123 K HN 0.410 nan 8.250 nan 0.000 0.508 124 V N -1.830 118.094 119.914 0.018 0.000 3.630 124 V HA -0.088 4.032 4.120 0.000 0.000 0.273 124 V C 1.771 177.950 176.094 0.141 0.000 1.248 124 V CA 1.388 63.718 62.300 0.049 0.000 1.170 124 V CB -0.254 31.572 31.823 0.006 0.000 0.899 124 V HN 0.374 nan 8.190 nan 0.000 0.457 125 D N 0.979 121.428 120.400 0.082 0.000 2.234 125 D HA -0.028 4.612 4.640 0.000 0.000 0.205 125 D C 0.802 177.135 176.300 0.056 0.000 0.962 125 D CA 0.138 54.170 54.000 0.052 0.000 0.855 125 D CB -0.024 40.798 40.800 0.036 0.000 0.951 125 D HN 0.536 nan 8.370 nan 0.000 0.500 126 I N 1.800 122.408 120.570 0.062 0.000 2.598 126 I HA -0.047 4.123 4.170 0.000 0.000 0.284 126 I C 1.741 177.904 176.117 0.077 0.000 1.140 126 I CA -0.020 61.313 61.300 0.056 0.000 1.420 126 I CB 0.941 38.969 38.000 0.046 0.000 1.387 126 I HN -0.219 nan 8.210 nan 0.000 0.553 127 K N 3.048 123.481 120.400 0.056 0.000 2.057 127 K HA -0.140 4.180 4.320 0.000 0.000 0.206 127 K C 0.540 177.180 176.600 0.067 0.000 1.050 127 K CA 1.084 57.406 56.287 0.058 0.000 0.935 127 K CB -0.085 32.433 32.500 0.029 0.000 0.715 127 K HN 0.540 nan 8.250 nan 0.000 0.439 128 D N 1.708 122.139 120.400 0.051 0.000 2.608 128 D HA -0.011 4.629 4.640 0.000 0.000 0.224 128 D C -0.634 175.695 176.300 0.048 0.000 1.123 128 D CA -0.109 53.919 54.000 0.046 0.000 1.030 128 D CB -0.138 40.682 40.800 0.034 0.000 1.093 128 D HN -0.013 nan 8.370 nan 0.000 0.497 129 R N 1.960 122.495 120.500 0.059 0.000 2.340 129 R HA 0.152 4.492 4.340 0.000 0.000 0.300 129 R C 0.781 177.097 176.300 0.027 0.000 1.069 129 R CA -0.389 55.736 56.100 0.042 0.000 0.984 129 R CB 0.715 31.046 30.300 0.052 0.000 1.003 129 R HN 0.023 nan 8.270 nan 0.000 0.459 130 K N 2.825 123.235 120.400 0.016 0.000 2.214 130 K HA 0.109 4.429 4.320 0.000 0.000 0.201 130 K C 0.175 176.761 176.600 -0.023 0.000 1.049 130 K CA 0.618 56.910 56.287 0.007 0.000 0.978 130 K CB 0.447 32.958 32.500 0.018 0.000 0.842 130 K HN 0.374 nan 8.250 nan 0.000 0.474 131 V N 3.814 123.703 119.914 -0.042 0.000 2.318 131 V HA 0.211 4.331 4.120 0.000 0.000 0.271 131 V C -0.039 175.975 176.094 -0.133 0.000 1.030 131 V CA -0.656 61.566 62.300 -0.131 0.000 0.844 131 V CB 0.702 32.402 31.823 -0.206 0.000 1.015 131 V HN 0.081 nan 8.190 nan 0.000 0.460 132 K N 2.708 123.033 120.400 -0.125 0.000 2.177 132 K HA 0.713 5.034 4.320 0.000 0.000 0.238 132 K C 1.489 178.010 176.600 -0.132 0.000 1.015 132 K CA -0.019 56.206 56.287 -0.103 0.000 0.922 132 K CB 0.956 33.435 32.500 -0.035 0.000 1.127 132 K HN 0.503 nan 8.250 nan 0.000 0.469 133 A N 1.606 124.368 122.820 -0.096 0.000 1.917 133 A HA -0.251 4.069 4.320 0.000 0.000 0.219 133 A C 1.737 179.270 177.584 -0.084 0.000 1.182 133 A CA 1.953 53.933 52.037 -0.095 0.000 0.633 133 A CB -0.701 18.286 19.000 -0.021 0.000 0.819 133 A HN 0.789 nan 8.150 nan 0.000 0.448 134 K N -0.456 119.917 120.400 -0.045 0.000 2.147 134 K HA -0.061 4.259 4.320 0.000 0.000 0.205 134 K C 1.614 178.215 176.600 0.002 0.000 1.049 134 K CA 1.771 58.043 56.287 -0.025 0.000 0.936 134 K CB -0.584 31.909 32.500 -0.012 0.000 0.722 134 K HN 0.318 nan 8.250 nan 0.000 0.446 135 S N 0.912 116.614 115.700 0.004 0.000 2.562 135 S HA 0.193 4.663 4.470 0.000 0.000 0.221 135 S C 1.648 176.291 174.600 0.072 0.000 0.975 135 S CA 0.162 58.423 58.200 0.103 0.000 0.918 135 S CB -0.093 63.102 63.200 -0.008 0.000 0.772 135 S HN 0.257 nan 8.310 nan 0.000 0.531 136 I N 1.405 121.907 120.570 -0.113 0.000 3.883 136 I HA 0.065 4.235 4.170 0.000 0.000 0.326 136 I C 0.650 176.726 176.117 -0.069 0.000 1.283 136 I CA 0.222 61.393 61.300 -0.214 0.000 1.161 136 I CB 0.304 37.959 38.000 -0.576 0.000 1.012 136 I HN 0.103 nan 8.210 nan 0.000 0.421 137 V N -2.323 117.597 119.914 0.011 0.000 2.847 137 V HA 0.332 4.452 4.120 0.000 0.000 0.364 137 V C -0.060 176.048 176.094 0.023 0.000 1.374 137 V CA -0.145 62.158 62.300 0.005 0.000 1.542 137 V CB -1.228 30.573 31.823 -0.038 0.000 1.471 137 V HN 0.053 nan 8.190 nan 0.000 0.557 138 F N 0.281 120.214 119.950 -0.030 0.000 3.124 138 F HA 0.484 5.011 4.527 -0.000 0.000 0.280 138 F C 2.012 177.830 175.800 0.031 0.000 1.519 138 F CA -0.294 57.711 58.000 0.009 0.000 0.994 138 F CB 0.503 39.548 39.000 0.075 0.000 1.823 138 F HN 0.222 nan 8.300 nan 0.000 0.390 139 H N 1.063 120.402 119.070 0.449 0.000 2.237 139 H HA -0.306 4.250 4.556 -0.000 0.000 0.266 139 H C 0.424 175.818 175.328 0.110 0.000 1.136 139 H CA 2.470 58.628 56.048 0.182 0.000 1.236 139 H CB -0.426 29.351 29.762 0.024 0.000 1.480 139 H HN 0.294 nan 8.280 nan 0.000 0.570 140 R N 1.509 122.158 120.500 0.248 0.000 2.936 140 R HA -0.018 4.322 4.340 0.000 0.000 0.361 140 R C -0.590 175.740 176.300 0.049 0.000 0.873 140 R CA 1.148 57.322 56.100 0.123 0.000 1.041 140 R CB -0.133 30.209 30.300 0.070 0.000 0.924 140 R HN 0.523 nan 8.270 nan 0.000 0.401 141 K N 2.962 123.379 120.400 0.029 0.000 3.009 141 K HA -0.005 4.315 4.320 0.000 0.000 0.119 141 K C -0.790 175.802 176.600 -0.012 0.000 1.481 141 K CA -0.151 56.137 56.287 0.000 0.000 0.672 141 K CB -0.148 32.343 32.500 -0.015 0.000 1.482 141 K HN 0.560 nan 8.250 nan 0.000 0.380 142 K N 0.717 121.132 120.400 0.026 0.000 2.483 142 K HA 0.108 4.428 4.320 0.000 0.000 0.206 142 K C 0.058 176.713 176.600 0.091 0.000 1.086 142 K CA -0.174 56.152 56.287 0.064 0.000 1.052 142 K CB 0.475 33.080 32.500 0.175 0.000 0.904 142 K HN 0.271 nan 8.250 nan 0.000 0.557 143 N N 1.227 119.967 118.700 0.066 0.000 2.862 143 N HA -0.162 4.578 4.740 0.000 0.000 0.246 143 N C -1.702 173.863 175.510 0.091 0.000 1.111 143 N CA 0.328 53.431 53.050 0.089 0.000 0.688 143 N CB -1.338 37.210 38.487 0.102 0.000 1.018 143 N HN 0.128 nan 8.380 nan 0.000 0.556 144 L N 1.032 122.261 121.223 0.011 0.000 2.362 144 L HA 0.580 4.920 4.340 0.000 0.000 0.275 144 L C 0.116 176.835 176.870 -0.253 0.000 0.998 144 L CA -0.541 54.244 54.840 -0.091 0.000 0.820 144 L CB 1.744 43.800 42.059 -0.004 0.000 1.270 144 L HN 0.331 nan 8.230 nan 0.000 0.415 145 Q N 2.703 122.155 119.800 -0.581 0.000 2.257 145 Q HA 0.323 4.663 4.340 0.000 0.000 0.255 145 Q C -1.748 173.884 176.000 -0.614 0.000 0.920 145 Q CA -0.153 55.169 55.803 -0.802 0.000 0.927 145 Q CB 1.161 28.846 28.738 -1.754 0.000 1.229 145 Q HN 0.482 nan 8.270 nan 0.000 0.433 146 Y N 4.010 123.930 120.300 -0.632 0.000 2.342 146 Y HA 0.527 5.077 4.550 0.001 0.000 0.334 146 Y C -1.681 173.768 175.900 -0.753 0.000 1.067 146 Y CA -0.587 57.216 58.100 -0.495 0.000 1.128 146 Y CB 0.835 39.145 38.460 -0.249 0.000 1.200 146 Y HN 0.665 nan 8.280 nan 0.000 0.464 147 Y N 3.319 122.917 120.300 -1.170 0.000 2.421 147 Y HA 0.254 4.804 4.550 0.000 0.000 0.339 147 Y C -0.521 174.725 175.900 -1.091 0.000 0.996 147 Y CA -1.514 56.038 58.100 -0.913 0.000 1.046 147 Y CB 1.231 39.377 38.460 -0.522 0.000 1.226 147 Y HN 0.564 nan 8.280 nan 0.000 0.445 148 D N 3.172 123.302 120.400 -0.449 0.000 2.425 148 D HA 0.283 4.923 4.640 0.000 0.000 0.247 148 D C -0.408 175.840 176.300 -0.087 0.000 1.147 148 D CA 0.629 54.526 54.000 -0.170 0.000 0.879 148 D CB 0.720 41.570 40.800 0.084 0.000 1.179 148 D HN 0.214 nan 8.370 nan 0.000 0.456 149 I N 0.690 121.212 120.570 -0.080 0.000 2.828 149 I HA 0.254 4.424 4.170 0.000 0.000 0.302 149 I C -0.168 176.027 176.117 0.129 0.000 1.101 149 I CA -0.738 60.557 61.300 -0.009 0.000 1.031 149 I CB 1.886 39.773 38.000 -0.189 0.000 1.231 149 I HN 0.182 nan 8.210 nan 0.000 0.427 150 S N 3.140 118.993 115.700 0.255 0.000 2.745 150 S HA 0.592 5.062 4.470 0.000 0.000 0.283 150 S C 0.776 175.522 174.600 0.243 0.000 1.170 150 S CA -0.015 58.311 58.200 0.211 0.000 1.119 150 S CB 1.088 64.411 63.200 0.205 0.000 1.035 150 S HN 0.739 nan 8.310 nan 0.000 0.483 151 A N 5.373 128.334 122.820 0.235 0.000 1.908 151 A HA -0.054 4.266 4.320 0.000 0.000 0.218 151 A C 2.069 179.768 177.584 0.192 0.000 1.181 151 A CA 1.253 53.475 52.037 0.308 0.000 0.627 151 A CB -0.343 18.837 19.000 0.300 0.000 0.818 151 A HN 0.709 nan 8.150 nan 0.000 0.445 152 K N 0.314 120.793 120.400 0.131 0.000 2.439 152 K HA -0.022 4.298 4.320 0.000 0.000 0.197 152 K C 1.639 178.284 176.600 0.075 0.000 1.041 152 K CA 1.249 57.587 56.287 0.085 0.000 0.970 152 K CB -0.101 32.438 32.500 0.065 0.000 0.773 152 K HN 0.685 nan 8.250 nan 0.000 0.479 153 S N -0.377 115.386 115.700 0.105 0.000 2.559 153 S HA 0.094 4.564 4.470 0.000 0.000 0.226 153 S C 0.255 174.931 174.600 0.126 0.000 1.000 153 S CA -0.408 57.852 58.200 0.100 0.000 0.948 153 S CB 0.134 63.399 63.200 0.107 0.000 0.870 153 S HN 0.141 nan 8.310 nan 0.000 0.497 154 N N 0.125 118.915 118.700 0.151 0.000 2.829 154 N HA -0.193 4.547 4.740 0.000 0.000 0.250 154 N C -0.653 175.016 175.510 0.266 0.000 1.090 154 N CA 0.826 53.976 53.050 0.166 0.000 0.781 154 N CB -2.148 36.365 38.487 0.043 0.000 1.124 154 N HN 0.719 nan 8.380 nan 0.000 0.559 155 Y N 2.386 122.784 120.300 0.163 0.000 2.480 155 Y HA 0.223 4.773 4.550 -0.000 0.000 0.341 155 Y C 0.796 176.789 175.900 0.155 0.000 1.031 155 Y CA -0.136 58.047 58.100 0.140 0.000 1.295 155 Y CB 0.162 38.687 38.460 0.109 0.000 1.162 155 Y HN 0.144 nan 8.280 nan 0.000 0.523 156 N N 4.349 122.799 118.700 -0.416 0.000 2.725 156 N HA -0.327 4.413 4.740 0.000 0.000 0.249 156 N C 0.491 175.975 175.510 -0.043 0.000 1.103 156 N CA 1.310 54.151 53.050 -0.349 0.000 0.707 156 N CB -1.911 36.245 38.487 -0.551 0.000 1.043 156 N HN 0.810 nan 8.380 nan 0.000 0.553 157 F N 1.851 121.836 119.950 0.059 0.000 2.134 157 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 157 F C 2.343 178.322 175.800 0.298 0.000 1.097 157 F CA 2.047 60.188 58.000 0.236 0.000 1.264 157 F CB 0.196 39.297 39.000 0.168 0.000 1.001 157 F HN 0.221 nan 8.300 nan 0.000 0.479 158 E N 0.669 120.981 120.200 0.187 0.000 2.358 158 E HA -0.141 4.209 4.350 0.000 0.000 0.195 158 E C 1.668 178.284 176.600 0.027 0.000 1.010 158 E CA 0.674 57.202 56.400 0.213 0.000 0.856 158 E CB -0.557 29.376 29.700 0.389 0.000 0.795 158 E HN 0.418 nan 8.360 nan 0.000 0.504 159 K N 0.724 120.990 120.400 -0.224 0.000 2.057 159 K HA -0.048 4.272 4.320 0.000 0.000 0.207 159 K C -0.493 175.777 176.600 -0.550 0.000 1.049 159 K CA 1.382 57.333 56.287 -0.559 0.000 0.931 159 K CB -1.109 30.724 32.500 -1.110 0.000 0.714 159 K HN 0.239 nan 8.250 nan 0.000 0.440 160 P HA -0.110 nan 4.420 nan 0.000 0.216 160 P C 1.309 178.347 177.300 -0.437 0.000 1.153 160 P CA 1.286 64.157 63.100 -0.382 0.000 0.848 160 P CB -0.172 31.205 31.700 -0.539 0.000 0.787 161 F N -1.036 118.714 119.950 -0.333 0.000 2.186 161 F HA -0.079 4.448 4.527 0.000 0.000 0.299 161 F C 2.281 177.966 175.800 -0.191 0.000 1.090 161 F CA 0.641 58.354 58.000 -0.479 0.000 1.307 161 F CB -1.440 37.020 39.000 -0.900 0.000 1.019 161 F HN -0.161 nan 8.300 nan 0.000 0.489 162 L N -0.845 120.348 121.223 -0.049 0.000 2.056 162 L HA -0.158 4.182 4.340 0.000 0.000 0.207 162 L C 2.127 178.932 176.870 -0.109 0.000 1.078 162 L CA 1.612 56.266 54.840 -0.311 0.000 0.749 162 L CB -1.000 40.748 42.059 -0.518 0.000 0.901 162 L HN 0.301 nan 8.230 nan 0.000 0.433 163 W N -0.061 121.137 121.300 -0.169 0.000 2.355 163 W HA -0.213 4.448 4.660 0.001 0.000 0.309 163 W C 2.272 178.743 176.519 -0.080 0.000 1.206 163 W CA 2.172 59.469 57.345 -0.079 0.000 1.284 163 W CB -0.193 29.285 29.460 0.029 0.000 1.145 163 W HN 0.117 nan 8.180 nan 0.000 0.502 164 L N 0.341 121.634 121.223 0.118 0.000 2.046 164 L HA -0.201 4.139 4.340 0.000 0.000 0.208 164 L C 2.715 179.555 176.870 -0.050 0.000 1.077 164 L CA 1.412 56.240 54.840 -0.020 0.000 0.747 164 L CB -1.484 40.562 42.059 -0.021 0.000 0.896 164 L HN 0.082 nan 8.230 nan 0.000 0.432 165 A N 0.239 123.126 122.820 0.112 0.000 1.908 165 A HA -0.225 4.095 4.320 0.000 0.000 0.218 165 A C 2.402 179.945 177.584 -0.067 0.000 1.181 165 A CA 1.655 53.762 52.037 0.116 0.000 0.627 165 A CB -0.493 18.675 19.000 0.281 0.000 0.818 165 A HN 0.328 nan 8.150 nan 0.000 0.445 166 R N -0.371 120.031 120.500 -0.164 0.000 2.083 166 R HA -0.121 4.219 4.340 0.000 0.000 0.237 166 R C 2.191 178.324 176.300 -0.277 0.000 1.137 166 R CA 1.541 57.511 56.100 -0.217 0.000 0.951 166 R CB -0.250 29.892 30.300 -0.262 0.000 0.851 166 R HN 0.336 nan 8.270 nan 0.000 0.434 167 K N 0.817 120.961 120.400 -0.426 0.000 2.009 167 K HA -0.133 4.187 4.320 0.000 0.000 0.210 167 K C 2.184 178.631 176.600 -0.255 0.000 1.049 167 K CA 1.389 57.436 56.287 -0.400 0.000 0.929 167 K CB -0.411 31.752 32.500 -0.562 0.000 0.714 167 K HN 0.213 nan 8.250 nan 0.000 0.440 168 L N 0.290 121.355 121.223 -0.262 0.000 2.156 168 L HA -0.062 4.278 4.340 0.000 0.000 0.208 168 L C 2.345 179.151 176.870 -0.106 0.000 1.095 168 L CA 0.792 55.476 54.840 -0.259 0.000 0.770 168 L CB -0.260 41.419 42.059 -0.633 0.000 0.914 168 L HN 0.047 nan 8.230 nan 0.000 0.439 169 I N -0.799 119.733 120.570 -0.063 0.000 2.852 169 I HA 0.033 4.203 4.170 0.000 0.000 0.264 169 I C 1.450 177.558 176.117 -0.015 0.000 1.179 169 I CA 0.829 62.139 61.300 0.016 0.000 1.480 169 I CB -0.071 37.961 38.000 0.053 0.000 1.111 169 I HN 0.402 nan 8.210 nan 0.000 0.441 170 G N 1.423 110.188 108.800 -0.059 0.000 2.140 170 G HA2 -0.212 3.748 3.960 0.000 0.000 0.211 170 G HA3 -0.212 3.748 3.960 0.000 0.000 0.211 170 G C -0.316 174.552 174.900 -0.052 0.000 1.013 170 G CA 0.055 45.119 45.100 -0.059 0.000 0.705 170 G HN 0.362 nan 8.290 nan 0.000 0.508 171 D N -0.405 119.958 120.400 -0.060 0.000 2.686 171 D HA 0.549 5.189 4.640 0.000 0.000 0.249 171 D C -1.331 174.928 176.300 -0.068 0.000 1.260 171 D CA -1.986 51.986 54.000 -0.047 0.000 0.910 171 D CB 2.007 42.794 40.800 -0.021 0.000 1.323 171 D HN -0.011 nan 8.370 nan 0.000 0.561 172 P HA 0.061 nan 4.420 nan 0.000 0.229 172 P C 0.501 177.772 177.300 -0.048 0.000 1.160 172 P CA 0.454 63.514 63.100 -0.067 0.000 0.777 172 P CB 0.388 32.058 31.700 -0.050 0.000 0.814 173 N N -0.471 118.209 118.700 -0.033 0.000 2.336 173 N HA 0.038 4.778 4.740 0.000 0.000 0.189 173 N C 0.466 175.961 175.510 -0.025 0.000 1.113 173 N CA -0.153 52.883 53.050 -0.022 0.000 0.858 173 N CB 0.064 38.546 38.487 -0.008 0.000 0.970 173 N HN 0.182 nan 8.380 nan 0.000 0.471 174 L N 2.107 123.307 121.223 -0.037 0.000 2.499 174 L HA -0.021 4.319 4.340 0.000 0.000 0.273 174 L C 0.263 177.092 176.870 -0.068 0.000 1.195 174 L CA 0.797 55.620 54.840 -0.028 0.000 0.882 174 L CB 0.403 42.446 42.059 -0.026 0.000 1.133 174 L HN -0.020 nan 8.230 nan 0.000 0.483 175 E N 3.599 123.784 120.200 -0.024 0.000 2.359 175 E HA 0.382 4.732 4.350 0.000 0.000 0.266 175 E C -1.300 175.360 176.600 0.100 0.000 0.920 175 E CA -0.640 55.734 56.400 -0.043 0.000 0.788 175 E CB 1.523 31.236 29.700 0.021 0.000 1.279 175 E HN 0.223 nan 8.360 nan 0.000 0.438 176 F N 1.071 121.081 119.950 0.100 0.000 2.411 176 F HA 0.080 4.607 4.527 0.000 0.000 0.350 176 F C 1.569 177.444 175.800 0.126 0.000 1.114 176 F CA -1.071 57.015 58.000 0.143 0.000 1.135 176 F CB 0.880 39.991 39.000 0.184 0.000 1.120 176 F HN 0.221 nan 8.300 nan 0.000 0.495 177 V N 0.502 120.605 119.914 0.315 0.000 3.406 177 V HA 0.598 4.718 4.120 0.000 0.000 0.263 177 V C 0.574 176.761 176.094 0.155 0.000 1.172 177 V CA 0.730 63.146 62.300 0.194 0.000 1.140 177 V CB -0.779 31.130 31.823 0.144 0.000 0.784 177 V HN 0.716 nan 8.190 nan 0.000 0.467 178 A N 0.039 122.963 122.820 0.174 0.000 2.605 178 A HA 0.793 5.113 4.320 0.000 0.000 0.294 178 A C -1.083 176.572 177.584 0.118 0.000 1.062 178 A CA -0.591 51.513 52.037 0.111 0.000 0.682 178 A CB 1.637 20.663 19.000 0.045 0.000 1.278 178 A HN 0.264 nan 8.150 nan 0.000 0.410 179 M N 2.455 122.104 119.600 0.081 0.000 2.264 179 M HA 0.607 5.087 4.480 0.000 0.000 0.352 179 M C -2.141 174.132 176.300 -0.045 0.000 1.173 179 M CA -1.679 53.658 55.300 0.062 0.000 1.075 179 M CB 0.575 33.229 32.600 0.090 0.000 1.621 179 M HN 0.544 nan 8.290 nan 0.000 0.457 180 P HA 0.221 nan 4.420 nan 0.000 0.268 180 P C -1.366 175.751 177.300 -0.304 0.000 1.208 180 P CA -0.356 62.549 63.100 -0.325 0.000 0.777 180 P CB 0.113 31.413 31.700 -0.667 0.000 0.875 181 A N 2.943 125.574 122.820 -0.315 0.000 2.524 181 A HA 0.306 4.626 4.320 0.000 0.000 0.250 181 A C -0.018 177.382 177.584 -0.307 0.000 1.078 181 A CA 0.121 52.008 52.037 -0.251 0.000 0.761 181 A CB -0.774 18.101 19.000 -0.208 0.000 1.012 181 A HN 0.516 nan 8.150 nan 0.000 0.500 182 L N 1.924 123.000 121.223 -0.245 0.000 2.354 182 L HA 0.627 4.967 4.340 0.000 0.000 0.269 182 L C 0.734 177.486 176.870 -0.197 0.000 1.005 182 L CA -0.914 53.760 54.840 -0.277 0.000 0.819 182 L CB 1.938 43.815 42.059 -0.304 0.000 1.311 182 L HN 0.798 nan 8.230 nan 0.000 0.423 183 A N 3.062 125.766 122.820 -0.193 0.000 2.546 183 A HA 0.373 4.693 4.320 0.000 0.000 0.243 183 A C -2.294 175.229 177.584 -0.101 0.000 1.063 183 A CA -0.770 51.191 52.037 -0.126 0.000 0.757 183 A CB -0.747 18.192 19.000 -0.102 0.000 0.991 183 A HN 0.381 nan 8.150 nan 0.000 0.503 184 P HA 0.187 nan 4.420 nan 0.000 0.265 184 P C -2.442 174.839 177.300 -0.031 0.000 1.193 184 P CA -0.700 62.371 63.100 -0.049 0.000 0.765 184 P CB -0.331 31.345 31.700 -0.040 0.000 0.823 185 P HA -0.004 nan 4.420 nan 0.000 0.262 185 P C 0.282 177.584 177.300 0.004 0.000 1.182 185 P CA 0.632 63.734 63.100 0.004 0.000 0.761 185 P CB 0.431 32.142 31.700 0.018 0.000 0.795 186 E N 0.879 121.085 120.200 0.011 0.000 2.447 186 E HA 0.087 4.437 4.350 0.000 0.000 0.204 186 E C 0.625 177.235 176.600 0.016 0.000 0.977 186 E CA 0.025 56.431 56.400 0.010 0.000 0.950 186 E CB 0.476 30.183 29.700 0.011 0.000 0.975 186 E HN 0.365 nan 8.360 nan 0.000 0.496 187 V N -2.044 117.884 119.914 0.023 0.000 3.113 187 V HA 0.530 4.650 4.120 0.000 0.000 0.316 187 V C -0.142 175.964 176.094 0.019 0.000 1.125 187 V CA -1.121 61.192 62.300 0.022 0.000 1.026 187 V CB 1.945 33.785 31.823 0.028 0.000 1.080 187 V HN -0.227 nan 8.190 nan 0.000 0.444 188 V N 2.585 122.506 119.914 0.011 0.000 2.383 188 V HA 0.443 4.563 4.120 0.000 0.000 0.275 188 V C 0.136 176.224 176.094 -0.009 0.000 1.036 188 V CA -0.160 62.141 62.300 0.002 0.000 0.889 188 V CB 1.000 32.820 31.823 -0.005 0.000 0.985 188 V HN 0.930 nan 8.190 nan 0.000 0.459 189 M N 5.137 124.725 119.600 -0.020 0.000 2.111 189 M HA 0.311 4.791 4.480 0.000 0.000 0.351 189 M C -0.083 176.158 176.300 -0.098 0.000 1.214 189 M CA -0.250 55.005 55.300 -0.075 0.000 1.120 189 M CB 0.211 32.738 32.600 -0.121 0.000 1.443 189 M HN 0.732 nan 8.290 nan 0.000 0.429 190 D N 6.430 126.770 120.400 -0.100 0.000 2.493 190 D HA 0.029 4.669 4.640 0.000 0.000 0.240 190 D C -1.707 174.517 176.300 -0.127 0.000 1.142 190 D CA -0.943 52.999 54.000 -0.097 0.000 0.872 190 D CB 1.425 42.167 40.800 -0.096 0.000 1.173 190 D HN 0.415 nan 8.370 nan 0.000 0.467 191 P HA -0.038 nan 4.420 nan 0.000 0.219 191 P C 0.817 178.068 177.300 -0.082 0.000 1.150 191 P CA 0.790 63.848 63.100 -0.071 0.000 0.814 191 P CB 0.149 31.831 31.700 -0.030 0.000 0.787 192 A N -0.229 122.536 122.820 -0.093 0.000 1.970 192 A HA -0.009 4.311 4.320 0.000 0.000 0.216 192 A C 2.279 179.764 177.584 -0.166 0.000 1.170 192 A CA 0.552 52.528 52.037 -0.102 0.000 0.645 192 A CB -1.394 17.556 19.000 -0.084 0.000 0.816 192 A HN 0.094 nan 8.150 nan 0.000 0.447 193 L N -0.588 120.496 121.223 -0.232 0.000 2.017 193 L HA -0.194 4.146 4.340 0.000 0.000 0.208 193 L C 2.994 179.536 176.870 -0.546 0.000 1.073 193 L CA 1.464 56.050 54.840 -0.425 0.000 0.745 193 L CB -0.560 41.252 42.059 -0.412 0.000 0.894 193 L HN 0.459 nan 8.230 nan 0.000 0.432 194 A N -0.126 122.490 122.820 -0.340 0.000 1.865 194 A HA -0.251 4.069 4.320 0.000 0.000 0.217 194 A C 2.470 180.049 177.584 -0.009 0.000 1.191 194 A CA 1.995 53.913 52.037 -0.198 0.000 0.623 194 A CB -0.908 17.924 19.000 -0.279 0.000 0.826 194 A HN 0.520 nan 8.150 nan 0.000 0.444 195 A N -0.692 122.116 122.820 -0.020 0.000 1.873 195 A HA -0.305 4.015 4.320 0.000 0.000 0.218 195 A C 2.258 179.861 177.584 0.031 0.000 1.193 195 A CA 2.179 54.234 52.037 0.030 0.000 0.629 195 A CB -0.814 18.188 19.000 0.003 0.000 0.826 195 A HN 0.712 nan 8.150 nan 0.000 0.447 196 Q N -1.537 118.229 119.800 -0.056 0.000 2.062 196 Q HA -0.272 4.068 4.340 0.000 0.000 0.209 196 Q C 1.938 178.019 176.000 0.135 0.000 0.996 196 Q CA 2.385 58.178 55.803 -0.015 0.000 0.859 196 Q CB -0.408 28.251 28.738 -0.132 0.000 0.920 196 Q HN 0.697 nan 8.270 nan 0.000 0.415 197 Y N 1.124 121.477 120.300 0.088 0.000 2.207 197 Y HA -0.185 4.365 4.550 -0.001 0.000 0.287 197 Y C 2.200 178.179 175.900 0.132 0.000 1.156 197 Y CA 1.502 59.664 58.100 0.103 0.000 1.182 197 Y CB -0.577 37.942 38.460 0.099 0.000 0.979 197 Y HN 0.321 nan 8.280 nan 0.000 0.521 198 E N -1.367 119.020 120.200 0.313 0.000 2.072 198 E HA -0.226 4.124 4.350 0.000 0.000 0.191 198 E C 2.002 178.722 176.600 0.199 0.000 0.985 198 E CA 1.257 57.802 56.400 0.241 0.000 0.801 198 E CB -0.289 29.544 29.700 0.221 0.000 0.750 198 E HN 0.550 nan 8.360 nan 0.000 0.452 199 H N 1.120 120.255 119.070 0.108 0.000 2.319 199 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 199 H C 1.449 176.824 175.328 0.077 0.000 1.092 199 H CA 2.040 58.134 56.048 0.077 0.000 1.302 199 H CB -0.002 29.794 29.762 0.056 0.000 1.373 199 H HN 0.062 nan 8.280 nan 0.000 0.497 200 D N 0.160 120.619 120.400 0.098 0.000 2.149 200 D HA -0.160 4.480 4.640 0.000 0.000 0.198 200 D C 2.408 178.712 176.300 0.006 0.000 0.990 200 D CA 1.152 55.177 54.000 0.042 0.000 0.839 200 D CB -0.338 40.547 40.800 0.142 0.000 0.948 200 D HN 0.409 nan 8.370 nan 0.000 0.460 201 L N 0.670 121.921 121.223 0.047 0.000 2.056 201 L HA -0.148 4.192 4.340 0.000 0.000 0.207 201 L C 2.349 179.214 176.870 -0.009 0.000 1.078 201 L CA 1.170 56.028 54.840 0.031 0.000 0.749 201 L CB -0.255 41.856 42.059 0.085 0.000 0.901 201 L HN 0.008 nan 8.230 nan 0.000 0.433 202 E N -0.614 119.571 120.200 -0.025 0.000 2.072 202 E HA -0.184 4.166 4.350 0.000 0.000 0.191 202 E C 2.260 178.804 176.600 -0.093 0.000 0.985 202 E CA 1.248 57.619 56.400 -0.048 0.000 0.801 202 E CB -0.089 29.587 29.700 -0.040 0.000 0.750 202 E HN 0.264 nan 8.360 nan 0.000 0.452 203 V N 1.626 121.440 119.914 -0.166 0.000 2.255 203 V HA -0.309 3.811 4.120 0.000 0.000 0.247 203 V C 2.383 178.429 176.094 -0.080 0.000 1.051 203 V CA 2.026 64.236 62.300 -0.150 0.000 1.018 203 V CB -0.781 30.925 31.823 -0.195 0.000 0.641 203 V HN 0.333 nan 8.190 nan 0.000 0.445 204 A N -1.237 121.545 122.820 -0.062 0.000 1.972 204 A HA -0.144 4.176 4.320 0.000 0.000 0.219 204 A C 1.575 179.134 177.584 -0.043 0.000 1.169 204 A CA 1.005 53.014 52.037 -0.046 0.000 0.635 204 A CB -0.290 18.685 19.000 -0.042 0.000 0.810 204 A HN 0.658 nan 8.150 nan 0.000 0.446 205 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 205 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 205 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 205 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 205 Q HN 0.000 nan 8.270 nan 0.000 0.481