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 1fo6_1_C DATA FIRST_RESID 3 DATA SEQUENCE RQMILAVGQQ GPIARAETRE QVVGRLLDML TNAASRGVNF IVFPELALTT DATA SEQUENCE FFPRWHFTDE AELDSFYETE MPGPVVRPLF ETAAELGIGF NLGYAELVVE DATA SEQUENCE GGVKRRFNTS ILVDKSGKIV GKYRKIHLPG HKEYEAYRPF QHLEKRYFEP DATA SEQUENCE GDLGFPVYDV DAAKMGMFIC NDRRWPETWR VMGLKGAEII CGGYNTPTHN DATA SEQUENCE PPVPQHDHLT SFHHLLSMQA GSYQNGAWSA AAGKVGMEEG CMLLGHSCIV DATA SEQUENCE APTGEIVALT TTLEDEVITA ALDLDRCREL REHIFNFKAH RQPQHYGLIA DATA SEQUENCE EF 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.272 176.300 -0.047 0.000 0.893 3 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 4 Q N 1.294 121.064 119.800 -0.049 0.000 2.266 4 Q HA 0.721 5.061 4.340 0.000 0.000 0.261 4 Q C -0.139 175.806 176.000 -0.093 0.000 0.985 4 Q CA -0.101 55.656 55.803 -0.076 0.000 0.873 4 Q CB 2.099 30.808 28.738 -0.047 0.000 1.306 4 Q HN 0.183 nan 8.270 nan 0.000 0.447 5 M N -0.470 119.047 119.600 -0.138 0.000 2.682 5 M HA 0.573 5.053 4.480 0.000 0.000 0.272 5 M C -1.567 174.653 176.300 -0.133 0.000 1.232 5 M CA -1.002 54.228 55.300 -0.116 0.000 0.849 5 M CB 1.422 33.950 32.600 -0.120 0.000 1.695 5 M HN 0.294 nan 8.290 nan 0.000 0.481 6 I N 3.214 123.736 120.570 -0.080 0.000 2.330 6 I HA 0.438 4.608 4.170 0.000 0.000 0.289 6 I C -0.836 175.257 176.117 -0.040 0.000 1.001 6 I CA -0.523 60.736 61.300 -0.067 0.000 1.193 6 I CB 1.019 38.999 38.000 -0.033 0.000 1.345 6 I HN 0.695 nan 8.210 nan 0.000 0.461 7 L N 6.683 127.871 121.223 -0.059 0.000 2.343 7 L HA 0.887 5.227 4.340 0.000 0.000 0.275 7 L C -0.142 176.745 176.870 0.028 0.000 1.056 7 L CA 0.084 54.926 54.840 0.002 0.000 0.804 7 L CB 1.554 43.588 42.059 -0.042 0.000 1.203 7 L HN 0.726 nan 8.230 nan 0.000 0.440 8 A N 3.554 126.406 122.820 0.052 0.000 2.532 8 A HA 0.861 5.181 4.320 0.000 0.000 0.290 8 A C -1.648 175.949 177.584 0.022 0.000 1.143 8 A CA -0.592 51.460 52.037 0.025 0.000 0.728 8 A CB 1.727 20.715 19.000 -0.019 0.000 1.317 8 A HN 0.507 nan 8.150 nan 0.000 0.414 9 V N 0.112 120.043 119.914 0.028 0.000 2.588 9 V HA 0.643 4.764 4.120 0.000 0.000 0.304 9 V C 0.508 176.620 176.094 0.029 0.000 1.042 9 V CA 0.045 62.364 62.300 0.033 0.000 0.877 9 V CB 1.966 33.855 31.823 0.111 0.000 0.996 9 V HN 1.315 nan 8.190 nan 0.000 0.425 10 G N 3.634 112.448 108.800 0.023 0.000 3.005 10 G HA2 0.396 4.357 3.960 0.000 0.000 0.342 10 G HA3 0.396 4.357 3.960 0.000 0.000 0.342 10 G C -0.227 174.804 174.900 0.217 0.000 1.101 10 G CA -0.285 44.927 45.100 0.187 0.000 1.225 10 G HN 0.689 nan 8.290 nan 0.000 0.462 11 Q N 1.639 121.511 119.800 0.120 0.000 2.421 11 Q HA 0.216 4.556 4.340 0.000 0.000 0.255 11 Q C -0.388 175.642 176.000 0.049 0.000 1.013 11 Q CA 0.212 56.055 55.803 0.066 0.000 0.895 11 Q CB 0.794 29.565 28.738 0.055 0.000 1.271 11 Q HN 0.521 nan 8.270 nan 0.000 0.460 12 Q N 1.224 121.024 119.800 -0.000 0.000 2.312 12 Q HA 0.496 4.836 4.340 0.000 0.000 0.263 12 Q C -0.269 175.714 176.000 -0.028 0.000 0.995 12 Q CA -0.577 55.216 55.803 -0.018 0.000 0.853 12 Q CB 2.065 30.782 28.738 -0.035 0.000 1.300 12 Q HN 0.861 nan 8.270 nan 0.000 0.448 13 G N 2.328 111.119 108.800 -0.015 0.000 2.553 13 G HA2 0.339 4.300 3.960 0.000 0.000 0.278 13 G HA3 0.339 4.300 3.960 0.000 0.000 0.278 13 G C -2.468 172.425 174.900 -0.012 0.000 1.349 13 G CA -1.118 43.974 45.100 -0.013 0.000 1.037 13 G HN 0.335 nan 8.290 nan 0.000 0.508 14 P HA 0.153 nan 4.420 nan 0.000 0.267 14 P C -0.518 176.802 177.300 0.032 0.000 1.200 14 P CA 0.410 63.516 63.100 0.009 0.000 0.772 14 P CB 0.595 32.304 31.700 0.015 0.000 0.855 15 I N 1.736 122.340 120.570 0.057 0.000 2.411 15 I HA 0.393 4.563 4.170 0.000 0.000 0.284 15 I C 0.470 176.671 176.117 0.140 0.000 1.012 15 I CA -0.931 60.422 61.300 0.088 0.000 1.119 15 I CB 1.458 39.519 38.000 0.101 0.000 1.261 15 I HN 0.318 nan 8.210 nan 0.000 0.448 16 A N 6.061 128.961 122.820 0.133 0.000 2.425 16 A HA 0.233 4.554 4.320 0.000 0.000 0.242 16 A C 1.505 179.230 177.584 0.235 0.000 1.077 16 A CA -0.100 52.040 52.037 0.172 0.000 0.781 16 A CB 0.348 19.425 19.000 0.129 0.000 1.020 16 A HN 0.902 nan 8.150 nan 0.000 0.494 17 R N 0.781 121.459 120.500 0.297 0.000 2.139 17 R HA -0.179 4.161 4.340 0.000 0.000 0.243 17 R C 1.326 177.795 176.300 0.282 0.000 1.145 17 R CA 1.847 58.173 56.100 0.376 0.000 0.976 17 R CB -0.149 30.333 30.300 0.304 0.000 0.866 17 R HN 0.789 nan 8.270 nan 0.000 0.449 18 A N -0.126 122.797 122.820 0.171 0.000 2.470 18 A HA 0.108 4.428 4.320 0.000 0.000 0.251 18 A C 0.044 177.677 177.584 0.081 0.000 1.245 18 A CA -0.459 51.638 52.037 0.100 0.000 0.932 18 A CB 0.199 19.237 19.000 0.063 0.000 1.037 18 A HN 0.347 nan 8.150 nan 0.000 0.522 19 E N 1.782 122.044 120.200 0.105 0.000 2.384 19 E HA 0.240 4.590 4.350 0.000 0.000 0.266 19 E C 0.462 177.099 176.600 0.062 0.000 1.012 19 E CA 0.204 56.648 56.400 0.073 0.000 0.901 19 E CB 0.594 30.342 29.700 0.080 0.000 0.967 19 E HN 0.463 nan 8.360 nan 0.000 0.435 20 T N 1.770 116.343 114.554 0.032 0.000 2.849 20 T HA 0.217 4.567 4.350 0.000 0.000 0.284 20 T C 1.094 175.803 174.700 0.015 0.000 1.004 20 T CA -0.534 61.575 62.100 0.016 0.000 1.021 20 T CB 1.196 70.063 68.868 -0.001 0.000 1.013 20 T HN 0.568 nan 8.240 nan 0.000 0.527 21 R N 0.211 120.714 120.500 0.005 0.000 2.096 21 R HA -0.103 4.237 4.340 0.000 0.000 0.235 21 R C 2.489 178.779 176.300 -0.016 0.000 1.127 21 R CA 1.645 57.745 56.100 0.000 0.000 0.968 21 R CB -0.351 29.947 30.300 -0.004 0.000 0.861 21 R HN 0.876 nan 8.270 nan 0.000 0.440 22 E N 1.149 121.339 120.200 -0.017 0.000 2.070 22 E HA -0.282 4.068 4.350 0.000 0.000 0.197 22 E C 1.954 178.539 176.600 -0.025 0.000 1.004 22 E CA 1.565 57.952 56.400 -0.022 0.000 0.805 22 E CB 0.108 29.798 29.700 -0.018 0.000 0.744 22 E HN 0.389 nan 8.360 nan 0.000 0.451 23 Q N -0.256 119.534 119.800 -0.016 0.000 2.050 23 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 23 Q C 2.355 178.337 176.000 -0.030 0.000 0.980 23 Q CA 1.765 57.559 55.803 -0.016 0.000 0.840 23 Q CB 0.027 28.765 28.738 -0.001 0.000 0.898 23 Q HN 0.209 nan 8.270 nan 0.000 0.424 24 V N 0.231 120.129 119.914 -0.027 0.000 2.287 24 V HA -0.251 3.869 4.120 0.000 0.000 0.248 24 V C 2.241 178.273 176.094 -0.103 0.000 1.053 24 V CA 1.533 63.801 62.300 -0.054 0.000 1.027 24 V CB -0.588 31.216 31.823 -0.031 0.000 0.646 24 V HN 0.208 nan 8.190 nan 0.000 0.447 25 V N 1.052 120.909 119.914 -0.094 0.000 2.380 25 V HA -0.244 3.876 4.120 0.000 0.000 0.251 25 V C 2.603 178.623 176.094 -0.123 0.000 1.063 25 V CA 2.257 64.482 62.300 -0.124 0.000 1.055 25 V CB -1.435 30.342 31.823 -0.078 0.000 0.657 25 V HN 0.635 nan 8.190 nan 0.000 0.455 26 G N -0.586 108.164 108.800 -0.083 0.000 2.418 26 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 26 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 26 G C 1.768 176.622 174.900 -0.077 0.000 1.158 26 G CA 0.658 45.719 45.100 -0.065 0.000 0.771 26 G HN 0.429 nan 8.290 nan 0.000 0.545 27 R N -0.300 120.147 120.500 -0.088 0.000 2.075 27 R HA 0.126 4.466 4.340 0.000 0.000 0.232 27 R C 2.653 178.872 176.300 -0.135 0.000 1.126 27 R CA 0.781 56.828 56.100 -0.089 0.000 0.963 27 R CB -0.435 29.816 30.300 -0.081 0.000 0.858 27 R HN 0.312 nan 8.270 nan 0.000 0.435 28 L N 0.666 121.749 121.223 -0.233 0.000 2.012 28 L HA -0.230 4.110 4.340 0.000 0.000 0.210 28 L C 2.361 179.100 176.870 -0.217 0.000 1.073 28 L CA 1.340 55.950 54.840 -0.384 0.000 0.748 28 L CB -0.561 41.122 42.059 -0.627 0.000 0.891 28 L HN 0.229 nan 8.230 nan 0.000 0.431 29 L N -0.491 120.638 121.223 -0.157 0.000 2.079 29 L HA -0.252 4.088 4.340 0.000 0.000 0.210 29 L C 2.234 179.075 176.870 -0.049 0.000 1.081 29 L CA 1.106 55.891 54.840 -0.091 0.000 0.752 29 L CB -0.707 41.310 42.059 -0.071 0.000 0.896 29 L HN 0.314 nan 8.230 nan 0.000 0.433 30 D N -0.237 120.136 120.400 -0.046 0.000 2.144 30 D HA -0.167 4.473 4.640 0.000 0.000 0.199 30 D C 2.348 178.649 176.300 0.002 0.000 0.984 30 D CA 1.247 55.235 54.000 -0.019 0.000 0.834 30 D CB -0.063 40.725 40.800 -0.019 0.000 0.955 30 D HN 0.318 nan 8.370 nan 0.000 0.465 31 M N -0.098 119.508 119.600 0.010 0.000 2.175 31 M HA -0.076 4.404 4.480 0.000 0.000 0.264 31 M C 2.215 178.557 176.300 0.070 0.000 1.063 31 M CA 0.793 56.132 55.300 0.064 0.000 1.119 31 M CB -0.117 32.567 32.600 0.140 0.000 1.377 31 M HN 0.015 nan 8.290 nan 0.000 0.415 32 L N -0.699 120.562 121.223 0.062 0.000 2.083 32 L HA -0.187 4.154 4.340 0.000 0.000 0.209 32 L C 2.477 179.354 176.870 0.011 0.000 1.083 32 L CA 1.169 56.030 54.840 0.034 0.000 0.752 32 L CB -0.855 41.206 42.059 0.003 0.000 0.899 32 L HN 0.295 nan 8.230 nan 0.000 0.433 33 T N -0.608 113.950 114.554 0.007 0.000 2.684 33 T HA -0.222 4.128 4.350 0.000 0.000 0.267 33 T C 1.803 176.508 174.700 0.009 0.000 1.036 33 T CA 1.649 63.752 62.100 0.005 0.000 1.148 33 T CB -0.325 68.544 68.868 0.002 0.000 0.863 33 T HN 0.373 nan 8.240 nan 0.000 0.436 34 N N 0.992 119.700 118.700 0.014 0.000 2.069 34 N HA -0.145 4.595 4.740 0.000 0.000 0.191 34 N C 2.126 177.645 175.510 0.015 0.000 1.031 34 N CA 1.566 54.626 53.050 0.017 0.000 0.852 34 N CB -0.218 38.283 38.487 0.023 0.000 1.018 34 N HN 0.389 nan 8.380 nan 0.000 0.423 35 A N 1.071 123.899 122.820 0.014 0.000 1.883 35 A HA -0.030 4.291 4.320 0.000 0.000 0.217 35 A C 2.461 180.046 177.584 0.001 0.000 1.186 35 A CA 2.081 54.120 52.037 0.003 0.000 0.624 35 A CB -1.106 17.885 19.000 -0.015 0.000 0.822 35 A HN 0.479 nan 8.150 nan 0.000 0.444 36 A N 0.292 123.113 122.820 0.002 0.000 1.940 36 A HA -0.147 4.173 4.320 0.000 0.000 0.219 36 A C 2.484 180.072 177.584 0.005 0.000 1.176 36 A CA 2.509 54.548 52.037 0.003 0.000 0.631 36 A CB -1.039 17.964 19.000 0.004 0.000 0.814 36 A HN 1.151 nan 8.150 nan 0.000 0.446 37 S N -0.706 114.999 115.700 0.007 0.000 2.474 37 S HA -0.075 4.395 4.470 0.000 0.000 0.235 37 S C 1.521 176.126 174.600 0.008 0.000 0.997 37 S CA 1.102 59.307 58.200 0.008 0.000 0.949 37 S CB -0.259 62.946 63.200 0.009 0.000 0.766 37 S HN 0.595 nan 8.310 nan 0.000 0.517 38 R N 0.275 120.779 120.500 0.008 0.000 2.507 38 R HA 0.368 4.708 4.340 0.000 0.000 0.298 38 R C 1.215 177.517 176.300 0.004 0.000 0.999 38 R CA 0.348 56.453 56.100 0.008 0.000 1.082 38 R CB 0.276 30.582 30.300 0.011 0.000 1.246 38 R HN 0.489 nan 8.270 nan 0.000 0.553 39 G N 0.784 109.586 108.800 0.003 0.000 2.153 39 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 39 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 39 G C 0.252 175.152 174.900 -0.001 0.000 0.994 39 G CA 0.086 45.187 45.100 0.001 0.000 0.698 39 G HN 0.161 nan 8.290 nan 0.000 0.521 40 V N -0.086 119.828 119.914 0.000 0.000 2.843 40 V HA 0.186 4.306 4.120 0.000 0.000 0.305 40 V C 1.461 177.561 176.094 0.010 0.000 1.065 40 V CA 1.167 63.467 62.300 0.001 0.000 1.116 40 V CB 1.298 33.116 31.823 -0.007 0.000 0.968 40 V HN 0.491 nan 8.190 nan 0.000 0.487 41 N N 1.950 120.667 118.700 0.027 0.000 2.454 41 N HA 0.225 4.965 4.740 0.000 0.000 0.177 41 N C -0.396 175.187 175.510 0.122 0.000 1.049 41 N CA 0.169 53.252 53.050 0.056 0.000 0.887 41 N CB 0.482 38.996 38.487 0.045 0.000 1.095 41 N HN 0.577 nan 8.380 nan 0.000 0.446 42 F N 0.847 120.761 119.950 -0.061 0.000 2.569 42 F HA 0.574 5.101 4.527 0.000 0.000 0.312 42 F C -1.683 174.055 175.800 -0.105 0.000 1.109 42 F CA -1.112 56.846 58.000 -0.069 0.000 0.919 42 F CB 1.643 40.600 39.000 -0.072 0.000 1.211 42 F HN -0.275 nan 8.300 nan 0.000 0.446 43 I N 6.089 126.377 120.570 -0.470 0.000 2.498 43 I HA 0.576 4.746 4.170 0.000 0.000 0.290 43 I C -1.552 174.173 176.117 -0.653 0.000 1.032 43 I CA -0.825 60.207 61.300 -0.445 0.000 1.073 43 I CB 1.737 39.412 38.000 -0.541 0.000 1.251 43 I HN 0.359 nan 8.210 nan 0.000 0.426 44 V N 7.744 127.458 119.914 -0.333 0.000 2.407 44 V HA 0.387 4.507 4.120 0.000 0.000 0.278 44 V C -0.335 175.595 176.094 -0.273 0.000 1.037 44 V CA -0.238 61.953 62.300 -0.180 0.000 0.900 44 V CB 0.854 32.711 31.823 0.057 0.000 0.983 44 V HN 0.423 nan 8.190 nan 0.000 0.459 45 F N 5.357 125.320 119.950 0.021 0.000 2.497 45 F HA 0.666 5.193 4.527 0.000 0.000 0.331 45 F C -1.969 173.834 175.800 0.005 0.000 1.060 45 F CA -2.755 55.242 58.000 -0.003 0.000 0.989 45 F CB 0.918 39.903 39.000 -0.026 0.000 1.245 45 F HN 0.291 nan 8.300 nan 0.000 0.486 46 P HA 0.091 nan 4.420 nan 0.000 0.275 46 P C -0.846 176.508 177.300 0.089 0.000 1.266 46 P CA -0.609 62.530 63.100 0.065 0.000 0.793 46 P CB 0.433 32.120 31.700 -0.023 0.000 1.074 47 E N 1.252 121.491 120.200 0.064 0.000 2.392 47 E HA 0.055 4.405 4.350 0.000 0.000 0.264 47 E C -0.135 176.539 176.600 0.122 0.000 1.024 47 E CA -0.293 56.165 56.400 0.097 0.000 0.903 47 E CB -0.222 29.549 29.700 0.118 0.000 0.963 47 E HN 0.349 nan 8.360 nan 0.000 0.432 48 L N 2.409 123.715 121.223 0.138 0.000 3.739 48 L HA -0.302 4.039 4.340 0.000 0.000 0.442 48 L C 0.814 177.794 176.870 0.184 0.000 1.241 48 L CA 0.386 55.340 54.840 0.191 0.000 0.819 48 L CB -1.556 40.640 42.059 0.228 0.000 1.679 48 L HN 0.679 nan 8.230 nan 0.000 0.889 49 A N -0.531 122.383 122.820 0.156 0.000 2.238 49 A HA 0.248 4.569 4.320 0.000 0.000 0.208 49 A C 1.758 179.378 177.584 0.061 0.000 1.177 49 A CA 0.603 52.692 52.037 0.087 0.000 0.804 49 A CB 0.022 19.057 19.000 0.058 0.000 0.823 49 A HN 0.596 nan 8.150 nan 0.000 0.482 50 L N -0.560 120.737 121.223 0.122 0.000 2.513 50 L HA 0.130 4.470 4.340 0.000 0.000 0.222 50 L C 1.203 178.151 176.870 0.130 0.000 1.096 50 L CA 0.923 55.819 54.840 0.093 0.000 0.857 50 L CB 0.162 42.286 42.059 0.109 0.000 1.026 50 L HN 0.538 nan 8.230 nan 0.000 0.469 51 T N -5.527 109.146 114.554 0.199 0.000 2.804 51 T HA 0.260 4.610 4.350 0.000 0.000 0.290 51 T C -0.041 174.822 174.700 0.272 0.000 1.099 51 T CA -0.492 61.773 62.100 0.274 0.000 1.011 51 T CB 1.992 71.115 68.868 0.424 0.000 1.291 51 T HN -0.197 nan 8.240 nan 0.000 0.523 52 T N 0.203 114.946 114.554 0.315 0.000 2.795 52 T HA 0.274 4.624 4.350 0.000 0.000 0.314 52 T C -0.539 174.283 174.700 0.203 0.000 1.069 52 T CA -0.361 61.897 62.100 0.263 0.000 1.071 52 T CB -0.389 68.702 68.868 0.373 0.000 0.988 52 T HN 0.476 nan 8.240 nan 0.000 0.543 53 F N 5.783 125.689 119.950 -0.074 0.000 2.566 53 F HA 0.265 4.792 4.527 0.001 0.000 0.349 53 F C 0.736 176.305 175.800 -0.384 0.000 1.245 53 F CA -1.712 56.158 58.000 -0.218 0.000 1.169 53 F CB -0.792 38.058 39.000 -0.250 0.000 1.470 53 F HN 0.617 nan 8.300 nan 0.000 0.634 54 F N 3.784 123.373 119.950 -0.601 0.000 2.604 54 F HA 0.235 4.763 4.527 0.001 0.000 0.298 54 F C -1.486 174.113 175.800 -0.335 0.000 1.131 54 F CA -0.570 57.116 58.000 -0.522 0.000 1.457 54 F CB -1.898 36.475 39.000 -1.045 0.000 1.095 54 F HN 0.168 nan 8.300 nan 0.000 0.574 55 P HA -0.051 nan 4.420 nan 0.000 0.242 55 P C 0.818 178.075 177.300 -0.072 0.000 1.197 55 P CA 0.846 63.735 63.100 -0.352 0.000 0.765 55 P CB -0.195 31.178 31.700 -0.546 0.000 0.936 56 R N -2.226 118.117 120.500 -0.261 0.000 2.280 56 R HA 0.001 4.341 4.340 0.000 0.000 0.207 56 R C 0.325 176.599 176.300 -0.044 0.000 1.043 56 R CA 0.491 56.511 56.100 -0.132 0.000 1.006 56 R CB -0.285 29.782 30.300 -0.388 0.000 0.885 56 R HN 0.126 nan 8.270 nan 0.000 0.467 57 W N 0.576 122.059 121.300 0.305 0.000 2.719 57 W HA 0.268 4.928 4.660 0.000 0.000 0.352 57 W C -0.567 176.139 176.519 0.311 0.000 1.085 57 W CA -1.729 55.742 57.345 0.211 0.000 1.187 57 W CB 0.681 30.077 29.460 -0.108 0.000 1.417 57 W HN -0.045 nan 8.180 nan 0.000 0.557 58 H N 0.872 120.173 119.070 0.384 0.000 2.782 58 H HA 0.312 4.869 4.556 0.000 0.000 0.285 58 H C -1.047 174.347 175.328 0.110 0.000 1.093 58 H CA 0.049 56.287 56.048 0.316 0.000 1.410 58 H CB 0.063 29.943 29.762 0.197 0.000 1.439 58 H HN 0.045 nan 8.280 nan 0.000 0.469 59 F N 2.713 122.690 119.950 0.045 0.000 2.394 59 F HA 0.178 4.705 4.527 0.000 0.000 0.340 59 F C 1.454 177.192 175.800 -0.103 0.000 1.105 59 F CA 0.031 58.033 58.000 0.003 0.000 1.124 59 F CB 1.879 40.859 39.000 -0.033 0.000 1.145 59 F HN 0.686 nan 8.300 nan 0.000 0.505 60 T N -2.952 111.675 114.554 0.121 0.000 3.003 60 T HA 0.117 4.467 4.350 0.000 0.000 0.261 60 T C -0.294 174.454 174.700 0.081 0.000 1.003 60 T CA -0.208 61.936 62.100 0.073 0.000 0.917 60 T CB 0.019 68.925 68.868 0.062 0.000 1.084 60 T HN 0.389 nan 8.240 nan 0.000 0.522 61 D N 1.096 121.571 120.400 0.125 0.000 2.408 61 D HA 0.303 4.943 4.640 0.000 0.000 0.243 61 D C 0.904 177.232 176.300 0.046 0.000 1.075 61 D CA -0.554 53.492 54.000 0.076 0.000 0.832 61 D CB 2.225 43.069 40.800 0.073 0.000 1.162 61 D HN 0.121 nan 8.370 nan 0.000 0.515 62 E N 3.013 123.206 120.200 -0.011 0.000 2.058 62 E HA -0.209 4.142 4.350 0.000 0.000 0.194 62 E C 1.731 178.268 176.600 -0.105 0.000 0.997 62 E CA 1.762 58.120 56.400 -0.070 0.000 0.801 62 E CB 0.036 29.692 29.700 -0.073 0.000 0.746 62 E HN 0.572 nan 8.360 nan 0.000 0.450 63 A N 0.871 123.644 122.820 -0.078 0.000 1.940 63 A HA -0.233 4.088 4.320 0.000 0.000 0.219 63 A C 2.145 179.654 177.584 -0.125 0.000 1.176 63 A CA 1.609 53.587 52.037 -0.099 0.000 0.631 63 A CB -0.551 18.405 19.000 -0.074 0.000 0.814 63 A HN 0.271 nan 8.150 nan 0.000 0.446 64 E N -0.578 119.584 120.200 -0.063 0.000 2.031 64 E HA -0.190 4.160 4.350 0.000 0.000 0.193 64 E C 2.042 178.517 176.600 -0.208 0.000 0.994 64 E CA 1.479 57.869 56.400 -0.018 0.000 0.800 64 E CB -0.371 29.479 29.700 0.249 0.000 0.752 64 E HN 0.509 nan 8.360 nan 0.000 0.447 65 L N 1.938 122.945 121.223 -0.360 0.000 2.012 65 L HA -0.203 4.137 4.340 0.000 0.000 0.210 65 L C 1.636 178.311 176.870 -0.324 0.000 1.073 65 L CA 2.027 56.467 54.840 -0.667 0.000 0.748 65 L CB -0.536 41.158 42.059 -0.608 0.000 0.891 65 L HN -0.036 nan 8.230 nan 0.000 0.431 66 D N -0.702 119.536 120.400 -0.270 0.000 2.182 66 D HA -0.168 4.473 4.640 0.000 0.000 0.201 66 D C 2.431 178.664 176.300 -0.112 0.000 0.986 66 D CA 1.426 55.298 54.000 -0.214 0.000 0.847 66 D CB -0.260 40.405 40.800 -0.225 0.000 0.942 66 D HN 0.615 nan 8.370 nan 0.000 0.467 67 S N -0.258 115.284 115.700 -0.264 0.000 2.442 67 S HA -0.147 4.323 4.470 0.000 0.000 0.236 67 S C 1.669 176.008 174.600 -0.436 0.000 1.007 67 S CA 0.474 58.455 58.200 -0.366 0.000 0.965 67 S CB -0.789 62.106 63.200 -0.509 0.000 0.773 67 S HN 0.219 nan 8.310 nan 0.000 0.504 68 F N 0.462 120.218 119.950 -0.322 0.000 2.811 68 F HA 0.384 4.911 4.527 0.001 0.000 0.301 68 F C 0.274 175.837 175.800 -0.396 0.000 1.151 68 F CA -0.572 57.123 58.000 -0.508 0.000 1.412 68 F CB -0.222 38.041 39.000 -1.229 0.000 1.113 68 F HN 0.128 nan 8.300 nan 0.000 0.579 69 Y N 0.340 120.572 120.300 -0.113 0.000 2.457 69 Y HA 0.392 4.943 4.550 0.001 0.000 0.333 69 Y C 0.460 176.396 175.900 0.059 0.000 1.119 69 Y CA -1.805 56.317 58.100 0.037 0.000 1.143 69 Y CB 0.637 39.109 38.460 0.019 0.000 1.230 69 Y HN -0.189 nan 8.280 nan 0.000 0.469 70 E N 0.404 120.780 120.200 0.293 0.000 2.283 70 E HA 0.173 4.524 4.350 0.000 0.000 0.278 70 E C 0.503 177.211 176.600 0.180 0.000 1.027 70 E CA -0.032 56.468 56.400 0.168 0.000 0.843 70 E CB 1.112 30.856 29.700 0.073 0.000 1.062 70 E HN 0.767 nan 8.360 nan 0.000 0.401 71 T N -1.244 113.361 114.554 0.085 0.000 3.001 71 T HA 0.100 4.450 4.350 0.000 0.000 0.251 71 T C 0.417 175.144 174.700 0.045 0.000 1.040 71 T CA -0.130 62.010 62.100 0.067 0.000 0.985 71 T CB 0.232 69.113 68.868 0.023 0.000 1.011 71 T HN 0.517 nan 8.240 nan 0.000 0.509 72 E N 0.368 120.576 120.200 0.012 0.000 2.429 72 E HA 0.658 5.008 4.350 0.000 0.000 0.276 72 E C -1.612 174.937 176.600 -0.085 0.000 0.953 72 E CA -1.374 55.012 56.400 -0.024 0.000 0.787 72 E CB 1.822 31.494 29.700 -0.047 0.000 1.307 72 E HN 0.073 nan 8.360 nan 0.000 0.458 73 M N 2.301 121.834 119.600 -0.113 0.000 2.182 73 M HA 0.386 4.866 4.480 0.000 0.000 0.266 73 M C -2.955 173.178 176.300 -0.277 0.000 0.989 73 M CA -1.956 53.225 55.300 -0.198 0.000 1.003 73 M CB 1.760 34.245 32.600 -0.191 0.000 1.812 73 M HN 0.479 nan 8.290 nan 0.000 0.472 74 P HA 0.620 nan 4.420 nan 0.000 0.282 74 P C -0.123 177.060 177.300 -0.195 0.000 1.259 74 P CA -0.342 62.573 63.100 -0.308 0.000 0.826 74 P CB 1.170 32.600 31.700 -0.450 0.000 1.064 75 G N 0.854 109.581 108.800 -0.123 0.000 2.588 75 G HA2 0.308 4.268 3.960 0.000 0.000 0.281 75 G HA3 0.308 4.268 3.960 0.000 0.000 0.281 75 G C -1.710 173.146 174.900 -0.074 0.000 1.236 75 G CA -1.228 43.820 45.100 -0.086 0.000 0.969 75 G HN 0.254 nan 8.290 nan 0.000 0.504 76 P HA -0.158 nan 4.420 nan 0.000 0.216 76 P C 1.991 179.273 177.300 -0.029 0.000 1.157 76 P CA 1.156 64.230 63.100 -0.043 0.000 0.880 76 P CB 0.016 31.694 31.700 -0.036 0.000 0.791 77 V N -1.102 118.796 119.914 -0.027 0.000 2.453 77 V HA -0.140 3.981 4.120 0.000 0.000 0.247 77 V C 2.371 178.461 176.094 -0.007 0.000 1.048 77 V CA 1.570 63.858 62.300 -0.019 0.000 1.049 77 V CB -1.094 30.715 31.823 -0.023 0.000 0.672 77 V HN -0.022 nan 8.190 nan 0.000 0.457 78 V N -0.327 119.588 119.914 0.000 0.000 2.951 78 V HA -0.081 4.039 4.120 0.000 0.000 0.255 78 V C 2.485 178.651 176.094 0.120 0.000 1.088 78 V CA 1.346 63.675 62.300 0.048 0.000 1.109 78 V CB -0.728 31.125 31.823 0.050 0.000 0.724 78 V HN 0.427 nan 8.190 nan 0.000 0.471 79 R N 1.022 121.550 120.500 0.048 0.000 2.134 79 R HA -0.199 4.141 4.340 0.000 0.000 0.248 79 R C -0.355 176.022 176.300 0.128 0.000 1.143 79 R CA 2.434 58.567 56.100 0.055 0.000 0.957 79 R CB -1.306 28.979 30.300 -0.025 0.000 0.867 79 R HN 0.442 nan 8.270 nan 0.000 0.441 80 P HA -0.142 nan 4.420 nan 0.000 0.225 80 P C 1.080 178.412 177.300 0.053 0.000 1.148 80 P CA 0.816 63.948 63.100 0.054 0.000 0.779 80 P CB -0.071 31.637 31.700 0.014 0.000 0.780 81 L N -1.619 119.638 121.223 0.057 0.000 2.027 81 L HA -0.056 4.284 4.340 0.000 0.000 0.206 81 L C 2.178 179.031 176.870 -0.028 0.000 1.074 81 L CA 1.868 56.660 54.840 -0.081 0.000 0.745 81 L CB -1.260 40.682 42.059 -0.194 0.000 0.898 81 L HN -0.209 nan 8.230 nan 0.000 0.433 82 F N 0.468 120.448 119.950 0.050 0.000 2.113 82 F HA -0.130 4.397 4.527 0.001 0.000 0.297 82 F C 2.463 178.329 175.800 0.110 0.000 1.103 82 F CA 1.730 59.842 58.000 0.187 0.000 1.248 82 F CB -0.552 38.548 39.000 0.166 0.000 0.999 82 F HN 0.157 nan 8.300 nan 0.000 0.475 83 E N -0.513 119.837 120.200 0.251 0.000 2.085 83 E HA -0.186 4.164 4.350 0.000 0.000 0.194 83 E C 2.094 178.750 176.600 0.092 0.000 0.994 83 E CA 1.928 58.410 56.400 0.137 0.000 0.801 83 E CB -0.465 29.287 29.700 0.087 0.000 0.743 83 E HN 0.333 nan 8.360 nan 0.000 0.453 84 T N 0.859 115.449 114.554 0.061 0.000 2.857 84 T HA -0.077 4.273 4.350 0.000 0.000 0.266 84 T C 2.009 176.727 174.700 0.030 0.000 1.048 84 T CA 1.026 63.143 62.100 0.028 0.000 1.139 84 T CB -0.174 68.691 68.868 -0.004 0.000 0.874 84 T HN 0.246 nan 8.240 nan 0.000 0.455 85 A N 1.687 124.526 122.820 0.032 0.000 1.877 85 A HA 0.133 4.453 4.320 0.000 0.000 0.216 85 A C 2.648 180.286 177.584 0.089 0.000 1.186 85 A CA 1.855 53.924 52.037 0.053 0.000 0.620 85 A CB -1.170 17.901 19.000 0.118 0.000 0.822 85 A HN 0.500 nan 8.150 nan 0.000 0.443 86 A N -0.571 122.324 122.820 0.124 0.000 1.969 86 A HA -0.149 4.172 4.320 0.000 0.000 0.218 86 A C 2.018 179.642 177.584 0.067 0.000 1.169 86 A CA 1.740 53.838 52.037 0.102 0.000 0.635 86 A CB -0.497 18.576 19.000 0.122 0.000 0.810 86 A HN 0.706 nan 8.150 nan 0.000 0.445 87 E N 0.013 120.248 120.200 0.059 0.000 2.077 87 E HA -0.156 4.194 4.350 0.000 0.000 0.193 87 E C 1.789 178.408 176.600 0.032 0.000 0.989 87 E CA 1.105 57.530 56.400 0.040 0.000 0.800 87 E CB -0.209 29.511 29.700 0.034 0.000 0.746 87 E HN 0.625 nan 8.360 nan 0.000 0.452 88 L N -0.305 120.936 121.223 0.030 0.000 2.275 88 L HA 0.019 4.359 4.340 0.000 0.000 0.215 88 L C 1.389 178.275 176.870 0.025 0.000 1.119 88 L CA 0.658 55.511 54.840 0.023 0.000 0.790 88 L CB -0.206 41.863 42.059 0.015 0.000 0.919 88 L HN 0.463 nan 8.230 nan 0.000 0.443 89 G N 1.101 109.921 108.800 0.035 0.000 2.248 89 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 89 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 89 G C -0.165 174.756 174.900 0.036 0.000 1.085 89 G CA -0.242 44.879 45.100 0.036 0.000 0.845 89 G HN 0.281 nan 8.290 nan 0.000 0.494 90 I N 0.787 121.379 120.570 0.037 0.000 2.418 90 I HA 0.545 4.715 4.170 0.000 0.000 0.287 90 I C 1.080 177.205 176.117 0.014 0.000 1.008 90 I CA -0.683 60.629 61.300 0.020 0.000 1.104 90 I CB 1.803 39.797 38.000 -0.010 0.000 1.264 90 I HN 0.204 nan 8.210 nan 0.000 0.438 91 G N 5.311 114.101 108.800 -0.016 0.000 2.606 91 G HA2 0.561 4.521 3.960 0.000 0.000 0.252 91 G HA3 0.561 4.521 3.960 0.000 0.000 0.252 91 G C -0.893 173.566 174.900 -0.734 0.000 1.206 91 G CA -0.092 44.908 45.100 -0.166 0.000 0.861 91 G HN 0.619 nan 8.290 nan 0.000 0.561 92 F N -1.118 118.218 119.950 -1.024 0.000 2.668 92 F HA 0.587 5.114 4.527 0.001 0.000 0.309 92 F C -1.079 174.308 175.800 -0.689 0.000 1.117 92 F CA -1.739 55.541 58.000 -1.200 0.000 0.951 92 F CB 1.855 40.455 39.000 -0.666 0.000 1.323 92 F HN 0.437 nan 8.300 nan 0.000 0.451 93 N N 2.419 120.975 118.700 -0.240 0.000 2.446 93 N HA 0.499 5.239 4.740 0.000 0.000 0.265 93 N C -2.191 173.467 175.510 0.247 0.000 0.975 93 N CA -0.370 52.728 53.050 0.081 0.000 0.928 93 N CB 1.740 40.341 38.487 0.189 0.000 1.160 93 N HN 0.916 nan 8.380 nan 0.000 0.495 94 L N 2.678 124.098 121.223 0.329 0.000 2.346 94 L HA 0.827 5.167 4.340 0.000 0.000 0.276 94 L C 0.121 177.191 176.870 0.333 0.000 1.006 94 L CA -0.493 54.601 54.840 0.422 0.000 0.817 94 L CB 1.784 44.157 42.059 0.524 0.000 1.272 94 L HN 0.612 nan 8.230 nan 0.000 0.421 95 G N 3.466 112.431 108.800 0.275 0.000 2.379 95 G HA2 0.583 4.543 3.960 0.000 0.000 0.327 95 G HA3 0.583 4.543 3.960 0.000 0.000 0.327 95 G C -1.720 173.346 174.900 0.276 0.000 1.145 95 G CA -0.244 44.965 45.100 0.182 0.000 0.905 95 G HN 0.806 nan 8.290 nan 0.000 0.466 96 Y N -1.014 119.351 120.300 0.108 0.000 2.689 96 Y HA 0.751 5.301 4.550 0.000 0.000 0.333 96 Y C -0.350 175.619 175.900 0.114 0.000 1.208 96 Y CA -1.806 56.367 58.100 0.121 0.000 1.055 96 Y CB 0.989 39.530 38.460 0.135 0.000 1.304 96 Y HN 0.812 nan 8.280 nan 0.000 0.455 97 A N 1.520 124.520 122.820 0.301 0.000 2.276 97 A HA 0.488 4.808 4.320 0.000 0.000 0.300 97 A C -0.570 177.267 177.584 0.421 0.000 1.235 97 A CA -0.491 51.676 52.037 0.217 0.000 0.867 97 A CB 0.469 19.460 19.000 -0.015 0.000 1.137 97 A HN 0.715 nan 8.150 nan 0.000 0.527 98 E N 2.182 122.650 120.200 0.448 0.000 2.175 98 E HA 0.503 4.853 4.350 0.000 0.000 0.278 98 E C -1.667 175.249 176.600 0.526 0.000 0.969 98 E CA -0.638 56.062 56.400 0.501 0.000 0.796 98 E CB 1.147 31.061 29.700 0.357 0.000 1.104 98 E HN 0.571 nan 8.360 nan 0.000 0.395 99 L N 5.786 127.237 121.223 0.380 0.000 2.356 99 L HA 0.577 4.917 4.340 0.000 0.000 0.277 99 L C -1.795 175.127 176.870 0.086 0.000 0.996 99 L CA -0.731 54.185 54.840 0.126 0.000 0.822 99 L CB 1.693 43.725 42.059 -0.046 0.000 1.256 99 L HN 0.364 nan 8.230 nan 0.000 0.413 100 V N 5.949 125.882 119.914 0.032 0.000 2.760 100 V HA 0.673 4.793 4.120 0.000 0.000 0.309 100 V C -1.317 174.772 176.094 -0.008 0.000 1.077 100 V CA -0.457 61.871 62.300 0.046 0.000 0.910 100 V CB 2.565 34.458 31.823 0.117 0.000 1.008 100 V HN 0.541 nan 8.190 nan 0.000 0.424 101 V N 6.364 126.274 119.914 -0.007 0.000 2.328 101 V HA 0.522 4.642 4.120 0.000 0.000 0.278 101 V C -0.127 175.962 176.094 -0.009 0.000 1.021 101 V CA -0.464 61.821 62.300 -0.025 0.000 0.838 101 V CB 1.204 33.008 31.823 -0.032 0.000 0.999 101 V HN 0.922 nan 8.190 nan 0.000 0.447 102 E N 3.644 123.839 120.200 -0.009 0.000 2.101 102 E HA 0.473 4.823 4.350 0.000 0.000 0.260 102 E C 0.855 177.451 176.600 -0.006 0.000 0.897 102 E CA -0.378 56.023 56.400 0.002 0.000 0.744 102 E CB 1.542 31.251 29.700 0.015 0.000 1.140 102 E HN 0.972 nan 8.360 nan 0.000 0.419 103 G N 2.716 111.512 108.800 -0.006 0.000 2.393 103 G HA2 -0.271 3.690 3.960 0.000 0.000 0.299 103 G HA3 -0.271 3.690 3.960 0.000 0.000 0.299 103 G C 0.964 175.855 174.900 -0.015 0.000 0.990 103 G CA 0.664 45.758 45.100 -0.009 0.000 1.118 103 G HN 1.047 nan 8.290 nan 0.000 0.513 104 G N -2.884 105.904 108.800 -0.021 0.000 2.267 104 G HA2 -0.132 3.828 3.960 0.000 0.000 0.257 104 G HA3 -0.132 3.828 3.960 0.000 0.000 0.257 104 G C 0.583 175.462 174.900 -0.036 0.000 0.998 104 G CA 0.636 45.719 45.100 -0.028 0.000 0.620 104 G HN 1.742 nan 8.290 nan 0.000 0.529 105 V N 1.812 121.705 119.914 -0.035 0.000 2.498 105 V HA 0.386 4.506 4.120 0.000 0.000 0.279 105 V C 0.670 176.726 176.094 -0.064 0.000 1.048 105 V CA -0.494 61.778 62.300 -0.046 0.000 0.967 105 V CB 1.540 33.340 31.823 -0.039 0.000 0.988 105 V HN 0.308 nan 8.190 nan 0.000 0.473 106 K N 5.492 125.838 120.400 -0.090 0.000 2.312 106 K HA 0.407 4.728 4.320 0.000 0.000 0.287 106 K C -0.276 176.229 176.600 -0.158 0.000 1.062 106 K CA -0.574 55.638 56.287 -0.126 0.000 0.934 106 K CB 0.727 33.128 32.500 -0.164 0.000 1.027 106 K HN 0.486 nan 8.250 nan 0.000 0.478 107 R N 2.820 123.216 120.500 -0.174 0.000 2.486 107 R HA 0.412 4.752 4.340 0.000 0.000 0.286 107 R C 0.002 176.058 176.300 -0.407 0.000 0.999 107 R CA -0.636 55.277 56.100 -0.311 0.000 0.993 107 R CB 1.166 31.288 30.300 -0.295 0.000 1.084 107 R HN 0.555 nan 8.270 nan 0.000 0.487 108 R N 1.708 121.887 120.500 -0.536 0.000 2.532 108 R HA 0.475 4.815 4.340 0.000 0.000 0.297 108 R C -1.076 175.093 176.300 -0.218 0.000 0.984 108 R CA -0.481 55.493 56.100 -0.210 0.000 0.884 108 R CB 1.415 31.694 30.300 -0.035 0.000 1.182 108 R HN 0.322 nan 8.270 nan 0.000 0.442 109 F N 0.686 120.869 119.950 0.388 0.000 2.577 109 F HA 0.345 4.872 4.527 0.000 0.000 0.318 109 F C 0.310 176.052 175.800 -0.098 0.000 1.065 109 F CA -1.208 56.879 58.000 0.144 0.000 0.929 109 F CB 1.560 40.540 39.000 -0.034 0.000 1.237 109 F HN 0.298 nan 8.300 nan 0.000 0.468 110 N N 1.200 119.628 118.700 -0.454 0.000 2.485 110 N HA 0.333 5.073 4.740 0.000 0.000 0.243 110 N C -1.097 174.166 175.510 -0.412 0.000 0.987 110 N CA 0.125 52.667 53.050 -0.846 0.000 0.940 110 N CB 0.859 38.531 38.487 -1.358 0.000 1.122 110 N HN 0.604 nan 8.380 nan 0.000 0.509 111 T N 1.049 115.367 114.554 -0.392 0.000 2.940 111 T HA 0.692 5.042 4.350 0.000 0.000 0.288 111 T C -0.614 173.881 174.700 -0.342 0.000 1.045 111 T CA -0.627 61.222 62.100 -0.418 0.000 1.018 111 T CB 1.124 69.633 68.868 -0.598 0.000 1.151 111 T HN 0.588 nan 8.240 nan 0.000 0.529 112 S N 0.609 116.204 115.700 -0.174 0.000 2.541 112 S HA 0.759 5.229 4.470 0.000 0.000 0.271 112 S C -1.019 173.621 174.600 0.066 0.000 1.133 112 S CA -1.037 57.160 58.200 -0.006 0.000 0.876 112 S CB 0.807 64.054 63.200 0.077 0.000 1.105 112 S HN 0.844 nan 8.310 nan 0.000 0.470 113 I N -0.243 120.412 120.570 0.142 0.000 2.646 113 I HA 0.679 4.849 4.170 0.000 0.000 0.299 113 I C -1.315 174.813 176.117 0.019 0.000 1.036 113 I CA -1.496 59.862 61.300 0.097 0.000 1.074 113 I CB 1.590 39.703 38.000 0.189 0.000 1.258 113 I HN 0.585 nan 8.210 nan 0.000 0.430 114 L N 5.420 126.607 121.223 -0.059 0.000 2.282 114 L HA 0.607 4.947 4.340 0.000 0.000 0.288 114 L C -0.606 176.156 176.870 -0.179 0.000 1.033 114 L CA -0.899 53.909 54.840 -0.053 0.000 0.807 114 L CB 1.766 43.824 42.059 -0.002 0.000 1.209 114 L HN 0.413 nan 8.230 nan 0.000 0.423 115 V N 1.943 121.644 119.914 -0.354 0.000 2.487 115 V HA 0.255 4.375 4.120 0.000 0.000 0.298 115 V C -0.357 175.571 176.094 -0.276 0.000 1.028 115 V CA -0.873 61.138 62.300 -0.482 0.000 0.860 115 V CB 1.805 32.915 31.823 -1.188 0.000 0.991 115 V HN 0.808 nan 8.190 nan 0.000 0.427 116 D N 3.860 124.198 120.400 -0.103 0.000 2.433 116 D HA 0.170 4.810 4.640 0.000 0.000 0.255 116 D C 0.719 177.018 176.300 -0.001 0.000 1.226 116 D CA -0.653 53.347 54.000 0.001 0.000 1.015 116 D CB 0.926 41.736 40.800 0.017 0.000 1.091 116 D HN 0.326 nan 8.370 nan 0.000 0.527 117 K N -1.012 119.414 120.400 0.043 0.000 2.515 117 K HA -0.052 4.269 4.320 0.000 0.000 0.196 117 K C 1.459 178.086 176.600 0.045 0.000 1.038 117 K CA 1.027 57.341 56.287 0.046 0.000 0.967 117 K CB -0.083 32.448 32.500 0.053 0.000 0.780 117 K HN 0.485 nan 8.250 nan 0.000 0.483 118 S N -1.319 114.405 115.700 0.040 0.000 2.556 118 S HA 0.167 4.637 4.470 0.000 0.000 0.216 118 S C 1.297 175.937 174.600 0.068 0.000 0.970 118 S CA 0.182 58.410 58.200 0.047 0.000 0.912 118 S CB 0.605 63.827 63.200 0.036 0.000 0.790 118 S HN 0.349 nan 8.310 nan 0.000 0.504 119 G N 1.218 110.061 108.800 0.072 0.000 2.157 119 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 119 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 119 G C -0.134 174.851 174.900 0.141 0.000 0.982 119 G CA 0.153 45.342 45.100 0.148 0.000 0.650 119 G HN 0.684 nan 8.290 nan 0.000 0.527 120 K N 0.767 121.204 120.400 0.062 0.000 2.201 120 K HA 0.571 4.891 4.320 0.000 0.000 0.278 120 K C 0.639 177.250 176.600 0.019 0.000 1.027 120 K CA -0.901 55.413 56.287 0.044 0.000 0.909 120 K CB 0.296 32.807 32.500 0.019 0.000 1.062 120 K HN 0.207 nan 8.250 nan 0.000 0.465 121 I N 5.976 126.571 120.570 0.042 0.000 2.483 121 I HA -0.070 4.101 4.170 0.000 0.000 0.291 121 I C 1.230 177.306 176.117 -0.067 0.000 1.112 121 I CA -0.196 61.106 61.300 0.004 0.000 1.350 121 I CB 0.598 38.633 38.000 0.058 0.000 1.419 121 I HN 0.482 nan 8.210 nan 0.000 0.523 122 V N 2.815 122.652 119.914 -0.129 0.000 3.621 122 V HA 0.564 4.685 4.120 0.000 0.000 0.285 122 V C 0.712 176.535 176.094 -0.451 0.000 1.346 122 V CA 0.185 62.381 62.300 -0.173 0.000 1.104 122 V CB -0.325 31.438 31.823 -0.100 0.000 0.913 122 V HN 0.798 nan 8.190 nan 0.000 0.432 123 G N -0.162 108.293 108.800 -0.576 0.000 2.579 123 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 123 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 123 G C -1.828 172.736 174.900 -0.561 0.000 1.484 123 G CA -0.680 43.644 45.100 -1.294 0.000 0.813 123 G HN 0.281 nan 8.290 nan 0.000 0.515 124 K N -0.689 119.555 120.400 -0.260 0.000 2.482 124 K HA 0.761 5.081 4.320 0.000 0.000 0.257 124 K C -2.028 174.690 176.600 0.198 0.000 0.969 124 K CA -1.027 55.264 56.287 0.006 0.000 0.842 124 K CB 2.673 35.168 32.500 -0.009 0.000 1.359 124 K HN 0.680 nan 8.250 nan 0.000 0.441 125 Y N 0.959 121.252 120.300 -0.012 0.000 2.562 125 Y HA 0.537 5.087 4.550 0.001 0.000 0.345 125 Y C -1.764 174.053 175.900 -0.140 0.000 1.045 125 Y CA -0.792 57.285 58.100 -0.037 0.000 1.028 125 Y CB 1.904 40.381 38.460 0.028 0.000 1.297 125 Y HN 0.612 nan 8.280 nan 0.000 0.463 126 R N 3.620 123.352 120.500 -1.279 0.000 2.575 126 R HA 0.332 4.672 4.340 0.000 0.000 0.293 126 R C -1.301 174.271 176.300 -1.212 0.000 0.983 126 R CA -1.216 54.294 56.100 -0.983 0.000 0.887 126 R CB 2.045 31.861 30.300 -0.808 0.000 1.184 126 R HN 0.654 nan 8.270 nan 0.000 0.445 127 K N 3.205 123.196 120.400 -0.681 0.000 2.466 127 K HA -0.041 4.279 4.320 0.000 0.000 0.278 127 K C 0.473 176.935 176.600 -0.230 0.000 1.048 127 K CA 0.419 56.533 56.287 -0.288 0.000 1.088 127 K CB 0.431 32.875 32.500 -0.093 0.000 0.884 127 K HN 0.601 nan 8.250 nan 0.000 0.478 128 I N 3.060 123.559 120.570 -0.118 0.000 2.731 128 I HA -0.078 4.093 4.170 0.000 0.000 0.260 128 I C 0.098 176.029 176.117 -0.310 0.000 1.138 128 I CA 0.187 61.316 61.300 -0.286 0.000 1.461 128 I CB 0.055 37.772 38.000 -0.471 0.000 1.128 128 I HN 0.616 nan 8.210 nan 0.000 0.438 129 H N 2.051 121.135 119.070 0.023 0.000 2.690 129 H HA 0.417 4.973 4.556 0.001 0.000 0.280 129 H C -0.594 174.780 175.328 0.076 0.000 1.138 129 H CA -0.289 55.735 56.048 -0.041 0.000 1.241 129 H CB 0.380 30.065 29.762 -0.128 0.000 1.394 129 H HN 0.034 nan 8.280 nan 0.000 0.489 130 L N 5.912 127.207 121.223 0.119 0.000 2.278 130 L HA 0.306 4.647 4.340 0.000 0.000 0.287 130 L C -1.927 175.002 176.870 0.097 0.000 1.072 130 L CA -1.884 53.025 54.840 0.114 0.000 0.819 130 L CB 0.616 42.722 42.059 0.079 0.000 1.176 130 L HN 0.432 nan 8.230 nan 0.000 0.435 131 P HA 0.498 nan 4.420 nan 0.000 0.282 131 P C 0.140 177.305 177.300 -0.225 0.000 1.287 131 P CA 0.073 63.214 63.100 0.069 0.000 0.792 131 P CB 1.395 33.235 31.700 0.233 0.000 1.163 132 G N -0.440 108.293 108.800 -0.112 0.000 2.660 132 G HA2 -0.044 3.916 3.960 0.000 0.000 0.247 132 G HA3 -0.044 3.916 3.960 0.000 0.000 0.247 132 G C -0.946 173.928 174.900 -0.043 0.000 1.328 132 G CA -0.033 44.950 45.100 -0.195 0.000 0.884 132 G HN 1.109 nan 8.290 nan 0.000 0.531 133 H N -1.430 117.602 119.070 -0.063 0.000 2.676 133 H HA 0.855 5.412 4.556 0.000 0.000 0.352 133 H C 0.984 176.282 175.328 -0.050 0.000 1.193 133 H CA -0.504 55.524 56.048 -0.033 0.000 1.243 133 H CB 1.906 31.654 29.762 -0.023 0.000 1.751 133 H HN 0.551 nan 8.280 nan 0.000 0.567 134 K N -0.514 119.888 120.400 0.004 0.000 2.352 134 K HA 0.030 4.351 4.320 0.000 0.000 0.194 134 K C -0.311 176.294 176.600 0.009 0.000 1.038 134 K CA 0.266 56.517 56.287 -0.059 0.000 1.023 134 K CB 0.500 32.988 32.500 -0.020 0.000 0.840 134 K HN 0.823 nan 8.250 nan 0.000 0.519 135 E N -0.618 119.679 120.200 0.161 0.000 2.369 135 E HA 0.020 4.371 4.350 0.000 0.000 0.270 135 E C -1.114 175.694 176.600 0.346 0.000 0.909 135 E CA -0.992 55.535 56.400 0.212 0.000 0.775 135 E CB 0.491 30.285 29.700 0.156 0.000 1.270 135 E HN -0.023 nan 8.360 nan 0.000 0.445 136 Y N 1.172 121.589 120.300 0.194 0.000 2.895 136 Y HA -0.083 4.467 4.550 0.001 0.000 0.334 136 Y C -0.250 175.638 175.900 -0.020 0.000 1.261 136 Y CA 0.983 59.147 58.100 0.107 0.000 1.560 136 Y CB 0.519 38.847 38.460 -0.220 0.000 1.253 136 Y HN 0.387 nan 8.280 nan 0.000 0.582 137 E N 5.686 125.458 120.200 -0.713 0.000 2.207 137 E HA 0.343 4.694 4.350 0.000 0.000 0.250 137 E C 0.368 176.371 176.600 -0.996 0.000 0.890 137 E CA -0.071 55.857 56.400 -0.786 0.000 0.749 137 E CB 1.426 30.612 29.700 -0.857 0.000 1.193 137 E HN 0.896 nan 8.360 nan 0.000 0.423 138 A N 3.369 125.719 122.820 -0.784 0.000 1.927 138 A HA -0.288 4.033 4.320 0.000 0.000 0.220 138 A C 1.930 179.359 177.584 -0.259 0.000 1.185 138 A CA 2.013 53.777 52.037 -0.454 0.000 0.639 138 A CB -0.831 18.118 19.000 -0.085 0.000 0.820 138 A HN 0.788 nan 8.150 nan 0.000 0.451 139 Y N 0.123 120.319 120.300 -0.173 0.000 2.293 139 Y HA 0.063 4.613 4.550 0.000 0.000 0.291 139 Y C 0.960 176.802 175.900 -0.097 0.000 1.137 139 Y CA 0.173 58.211 58.100 -0.102 0.000 1.202 139 Y CB -0.793 37.625 38.460 -0.070 0.000 0.990 139 Y HN 0.172 nan 8.280 nan 0.000 0.537 140 R N 2.610 122.960 120.500 -0.249 0.000 2.585 140 R HA -0.004 4.337 4.340 0.000 0.000 0.275 140 R C -1.672 174.622 176.300 -0.010 0.000 1.018 140 R CA -0.607 55.477 56.100 -0.027 0.000 1.072 140 R CB -0.251 29.929 30.300 -0.200 0.000 0.953 140 R HN 0.207 nan 8.270 nan 0.000 0.419 141 P HA -0.091 nan 4.420 nan 0.000 0.217 141 P C -0.391 176.594 177.300 -0.526 0.000 1.150 141 P CA 1.370 64.365 63.100 -0.176 0.000 0.832 141 P CB 0.269 31.946 31.700 -0.038 0.000 0.787 142 F N -1.574 118.442 119.950 0.111 0.000 2.588 142 F HA 0.369 4.896 4.527 0.000 0.000 0.310 142 F C 0.691 176.553 175.800 0.103 0.000 1.082 142 F CA -1.117 56.936 58.000 0.089 0.000 0.929 142 F CB 1.151 40.173 39.000 0.037 0.000 1.254 142 F HN -0.374 nan 8.300 nan 0.000 0.455 143 Q N 0.361 120.360 119.800 0.332 0.000 2.222 143 Q HA 0.247 4.588 4.340 0.000 0.000 0.211 143 Q C -0.925 175.338 176.000 0.438 0.000 1.013 143 Q CA -0.360 55.679 55.803 0.394 0.000 0.993 143 Q CB 1.135 30.119 28.738 0.411 0.000 1.151 143 Q HN 0.607 nan 8.270 nan 0.000 0.544 144 H N 0.480 119.752 119.070 0.336 0.000 2.538 144 H HA 0.313 4.869 4.556 0.001 0.000 0.239 144 H C -0.978 174.197 175.328 -0.256 0.000 1.401 144 H CA -0.166 55.956 56.048 0.123 0.000 1.499 144 H CB -0.630 29.261 29.762 0.214 0.000 1.624 144 H HN 0.390 nan 8.280 nan 0.000 0.524 145 L N 3.006 124.142 121.223 -0.145 0.000 2.978 145 L HA 0.214 4.554 4.340 0.000 0.000 0.239 145 L C 1.536 178.125 176.870 -0.467 0.000 1.293 145 L CA 0.102 54.663 54.840 -0.466 0.000 1.085 145 L CB 0.247 42.024 42.059 -0.470 0.000 1.432 145 L HN 0.509 nan 8.230 nan 0.000 0.512 146 E N 0.372 120.423 120.200 -0.248 0.000 2.110 146 E HA -0.233 4.117 4.350 0.000 0.000 0.193 146 E C 1.674 178.249 176.600 -0.042 0.000 0.988 146 E CA 1.154 57.543 56.400 -0.019 0.000 0.804 146 E CB 0.179 29.976 29.700 0.161 0.000 0.745 146 E HN 0.437 nan 8.360 nan 0.000 0.458 147 K N 0.460 120.770 120.400 -0.150 0.000 2.097 147 K HA -0.155 4.165 4.320 0.000 0.000 0.206 147 K C 2.224 178.743 176.600 -0.135 0.000 1.049 147 K CA 0.944 57.177 56.287 -0.090 0.000 0.933 147 K CB -0.050 32.394 32.500 -0.095 0.000 0.717 147 K HN -0.063 nan 8.250 nan 0.000 0.442 148 R N -0.242 120.080 120.500 -0.297 0.000 2.090 148 R HA -0.115 4.225 4.340 0.000 0.000 0.228 148 R C 1.260 177.403 176.300 -0.260 0.000 1.110 148 R CA 1.336 57.236 56.100 -0.333 0.000 0.973 148 R CB 0.036 30.018 30.300 -0.530 0.000 0.869 148 R HN 0.165 nan 8.270 nan 0.000 0.440 149 Y N -1.332 118.839 120.300 -0.215 0.000 2.482 149 Y HA 0.283 4.833 4.550 0.000 0.000 0.270 149 Y C -0.381 175.201 175.900 -0.529 0.000 1.152 149 Y CA -0.348 57.523 58.100 -0.380 0.000 1.292 149 Y CB 0.312 38.468 38.460 -0.507 0.000 1.070 149 Y HN -0.125 nan 8.280 nan 0.000 0.528 150 F N -0.409 119.637 119.950 0.161 0.000 2.643 150 F HA 0.421 4.949 4.527 0.000 0.000 0.314 150 F C -0.148 175.655 175.800 0.005 0.000 1.096 150 F CA -2.017 56.039 58.000 0.093 0.000 0.953 150 F CB 1.396 40.466 39.000 0.117 0.000 1.345 150 F HN -0.184 nan 8.300 nan 0.000 0.468 151 E N 0.729 121.030 120.200 0.169 0.000 2.249 151 E HA 0.669 5.020 4.350 0.000 0.000 0.263 151 E C -3.054 173.658 176.600 0.186 0.000 0.950 151 E CA -2.419 54.040 56.400 0.099 0.000 0.827 151 E CB 1.768 31.468 29.700 0.001 0.000 1.220 151 E HN 0.118 nan 8.360 nan 0.000 0.411 152 P HA 0.100 nan 4.420 nan 0.000 0.269 152 P C -0.050 177.272 177.300 0.037 0.000 1.209 152 P CA 0.016 63.128 63.100 0.021 0.000 0.776 152 P CB 0.609 32.269 31.700 -0.066 0.000 0.876 153 G N 1.375 110.087 108.800 -0.147 0.000 2.636 153 G HA2 0.235 4.196 3.960 0.000 0.000 0.246 153 G HA3 0.235 4.196 3.960 0.000 0.000 0.246 153 G C -0.026 174.677 174.900 -0.328 0.000 1.216 153 G CA -0.355 44.539 45.100 -0.343 0.000 0.854 153 G HN 0.593 nan 8.290 nan 0.000 0.572 154 D N -0.402 119.738 120.400 -0.433 0.000 2.571 154 D HA 0.053 4.693 4.640 0.000 0.000 0.239 154 D C 0.993 177.127 176.300 -0.276 0.000 1.267 154 D CA -0.167 53.663 54.000 -0.284 0.000 0.823 154 D CB -0.078 40.610 40.800 -0.187 0.000 1.056 154 D HN 0.291 nan 8.370 nan 0.000 0.494 155 L N -0.034 120.994 121.223 -0.325 0.000 2.959 155 L HA 0.452 4.792 4.340 0.000 0.000 0.259 155 L C 1.318 178.083 176.870 -0.176 0.000 1.185 155 L CA -0.081 54.636 54.840 -0.205 0.000 0.998 155 L CB 0.370 42.329 42.059 -0.166 0.000 1.337 155 L HN 0.243 nan 8.230 nan 0.000 0.555 156 G N 1.130 109.762 108.800 -0.279 0.000 2.578 156 G HA2 -0.333 3.627 3.960 0.000 0.000 0.275 156 G HA3 -0.333 3.627 3.960 0.000 0.000 0.275 156 G C -0.420 174.241 174.900 -0.399 0.000 1.271 156 G CA -0.077 44.814 45.100 -0.350 0.000 0.941 156 G HN 0.107 nan 8.290 nan 0.000 0.564 157 F N 2.671 122.644 119.950 0.038 0.000 2.359 157 F HA 0.486 5.013 4.527 0.001 0.000 0.370 157 F C -1.550 174.200 175.800 -0.083 0.000 1.077 157 F CA -1.469 56.531 58.000 -0.001 0.000 1.136 157 F CB 1.960 40.921 39.000 -0.065 0.000 1.387 157 F HN 0.297 nan 8.300 nan 0.000 0.468 158 P HA 0.316 nan 4.420 nan 0.000 0.281 158 P C -0.776 176.327 177.300 -0.328 0.000 1.249 158 P CA -0.318 62.639 63.100 -0.238 0.000 0.810 158 P CB 2.581 34.051 31.700 -0.383 0.000 1.008 159 V N 3.176 122.856 119.914 -0.390 0.000 2.495 159 V HA 0.381 4.502 4.120 0.000 0.000 0.298 159 V C -0.607 175.286 176.094 -0.335 0.000 1.031 159 V CA -0.354 61.799 62.300 -0.245 0.000 0.871 159 V CB 0.993 32.756 31.823 -0.100 0.000 0.988 159 V HN 0.450 nan 8.190 nan 0.000 0.432 160 Y N 0.867 121.163 120.300 -0.006 0.000 2.536 160 Y HA 0.499 5.049 4.550 0.000 0.000 0.347 160 Y C 0.070 175.958 175.900 -0.020 0.000 1.000 160 Y CA -1.283 56.813 58.100 -0.007 0.000 1.051 160 Y CB 1.290 39.749 38.460 -0.002 0.000 1.259 160 Y HN 0.508 nan 8.280 nan 0.000 0.468 161 D N 1.695 122.193 120.400 0.162 0.000 2.343 161 D HA 0.337 4.978 4.640 0.000 0.000 0.255 161 D C -0.979 175.356 176.300 0.058 0.000 1.187 161 D CA 0.300 54.346 54.000 0.077 0.000 0.875 161 D CB 1.186 42.022 40.800 0.059 0.000 1.136 161 D HN 0.180 nan 8.370 nan 0.000 0.469 162 V N 4.428 124.348 119.914 0.011 0.000 2.357 162 V HA 0.152 4.272 4.120 0.000 0.000 0.281 162 V C 0.386 176.474 176.094 -0.010 0.000 1.015 162 V CA -0.803 61.495 62.300 -0.004 0.000 0.827 162 V CB 1.295 33.089 31.823 -0.049 0.000 1.018 162 V HN 0.583 nan 8.190 nan 0.000 0.432 163 D N 3.928 124.335 120.400 0.012 0.000 3.771 163 D HA -0.343 4.297 4.640 0.000 0.000 0.145 163 D C 1.665 177.963 176.300 -0.003 0.000 0.892 163 D CA 1.996 56.003 54.000 0.011 0.000 1.080 163 D CB -0.578 40.237 40.800 0.025 0.000 0.498 163 D HN 0.732 nan 8.370 nan 0.000 0.499 164 A N 0.698 123.509 122.820 -0.015 0.000 2.168 164 A HA 0.414 4.735 4.320 0.000 0.000 0.215 164 A C 0.988 178.554 177.584 -0.029 0.000 1.152 164 A CA 1.887 53.912 52.037 -0.020 0.000 0.716 164 A CB -0.176 18.808 19.000 -0.027 0.000 0.794 164 A HN 0.678 nan 8.150 nan 0.000 0.465 165 A N -0.229 122.561 122.820 -0.050 0.000 2.340 165 A HA 0.628 4.948 4.320 0.000 0.000 0.331 165 A C -0.343 177.215 177.584 -0.044 0.000 1.140 165 A CA -0.730 51.270 52.037 -0.062 0.000 0.801 165 A CB 0.653 19.575 19.000 -0.130 0.000 1.234 165 A HN 0.267 nan 8.150 nan 0.000 0.469 166 K N 1.543 121.930 120.400 -0.022 0.000 2.285 166 K HA 0.478 4.799 4.320 0.000 0.000 0.286 166 K C -0.874 175.716 176.600 -0.017 0.000 1.072 166 K CA 0.539 56.823 56.287 -0.004 0.000 0.913 166 K CB 0.755 33.260 32.500 0.009 0.000 1.067 166 K HN 0.689 nan 8.250 nan 0.000 0.479 167 M N 1.756 121.349 119.600 -0.010 0.000 2.326 167 M HA 0.359 4.840 4.480 0.000 0.000 0.306 167 M C 0.105 176.419 176.300 0.024 0.000 1.054 167 M CA -0.857 54.425 55.300 -0.031 0.000 0.922 167 M CB 2.266 34.787 32.600 -0.133 0.000 1.632 167 M HN 0.665 nan 8.290 nan 0.000 0.436 168 G N 2.918 111.715 108.800 -0.005 0.000 2.417 168 G HA2 0.826 4.787 3.960 0.000 0.000 0.334 168 G HA3 0.826 4.787 3.960 0.000 0.000 0.334 168 G C -1.033 173.822 174.900 -0.075 0.000 1.150 168 G CA -0.688 44.396 45.100 -0.026 0.000 0.923 168 G HN 0.628 nan 8.290 nan 0.000 0.485 169 M N 0.657 120.174 119.600 -0.139 0.000 2.578 169 M HA 0.601 5.081 4.480 0.000 0.000 0.321 169 M C -0.876 175.136 176.300 -0.480 0.000 1.182 169 M CA -0.663 54.470 55.300 -0.278 0.000 0.965 169 M CB 2.157 34.683 32.600 -0.124 0.000 1.694 169 M HN 0.594 nan 8.290 nan 0.000 0.461 170 F N 0.404 120.147 119.950 -0.344 0.000 2.603 170 F HA 0.875 5.402 4.527 0.000 0.000 0.317 170 F C -1.574 174.245 175.800 0.031 0.000 1.066 170 F CA -1.296 56.526 58.000 -0.297 0.000 0.941 170 F CB 0.995 39.790 39.000 -0.341 0.000 1.291 170 F HN 0.387 nan 8.300 nan 0.000 0.472 171 I N 3.039 123.901 120.570 0.488 0.000 2.447 171 I HA 0.347 4.518 4.170 0.000 0.000 0.287 171 I C 0.442 176.856 176.117 0.494 0.000 1.023 171 I CA -0.823 60.717 61.300 0.399 0.000 1.083 171 I CB 1.273 39.454 38.000 0.301 0.000 1.245 171 I HN 1.253 nan 8.210 nan 0.000 0.434 172 C N 4.947 124.559 119.300 0.519 0.000 0.517 172 C HA -0.353 4.107 4.460 0.000 0.000 0.032 172 C C 2.583 177.780 174.990 0.345 0.000 0.265 172 C CA 1.816 61.089 59.018 0.425 0.000 0.530 172 C CB -1.453 26.478 27.740 0.319 0.000 3.212 172 C HN 1.078 nan 8.230 nan 0.000 1.114 173 N N 1.181 120.066 118.700 0.309 0.000 2.334 173 N HA -0.163 4.577 4.740 0.000 0.000 0.187 173 N C 1.041 176.766 175.510 0.358 0.000 1.016 173 N CA 2.188 55.415 53.050 0.296 0.000 0.879 173 N CB -0.671 38.030 38.487 0.355 0.000 0.965 173 N HN 0.766 nan 8.380 nan 0.000 0.438 174 D N 0.867 121.512 120.400 0.408 0.000 2.190 174 D HA -0.212 4.428 4.640 0.000 0.000 0.200 174 D C 1.981 178.362 176.300 0.135 0.000 0.992 174 D CA 0.886 55.132 54.000 0.410 0.000 0.854 174 D CB -0.237 40.860 40.800 0.495 0.000 0.936 174 D HN 0.668 nan 8.370 nan 0.000 0.462 175 R N 0.797 121.264 120.500 -0.056 0.000 2.237 175 R HA 0.029 4.369 4.340 0.000 0.000 0.219 175 R C 1.688 178.030 176.300 0.069 0.000 1.080 175 R CA 0.629 56.573 56.100 -0.260 0.000 0.995 175 R CB -0.229 29.753 30.300 -0.531 0.000 0.875 175 R HN 0.094 nan 8.270 nan 0.000 0.462 176 R N -0.208 120.259 120.500 -0.054 0.000 2.307 176 R HA 0.040 4.380 4.340 0.000 0.000 0.199 176 R C -0.412 175.616 176.300 -0.453 0.000 1.000 176 R CA 0.472 56.401 56.100 -0.284 0.000 1.023 176 R CB 0.099 30.134 30.300 -0.442 0.000 0.908 176 R HN 0.163 nan 8.270 nan 0.000 0.473 177 W N 1.716 122.923 121.300 -0.154 0.000 2.349 177 W HA 0.272 4.933 4.660 0.001 0.000 0.309 177 W C -1.508 174.979 176.519 -0.052 0.000 1.083 177 W CA -2.500 54.733 57.345 -0.187 0.000 1.224 177 W CB 1.041 30.232 29.460 -0.448 0.000 1.256 177 W HN -0.162 nan 8.180 nan 0.000 0.461 178 P HA -0.213 nan 4.420 nan 0.000 0.221 178 P C 0.666 178.008 177.300 0.071 0.000 1.145 178 P CA 1.667 64.796 63.100 0.049 0.000 0.795 178 P CB 0.523 32.178 31.700 -0.076 0.000 0.775 179 E N -0.420 119.828 120.200 0.080 0.000 2.106 179 E HA -0.101 4.249 4.350 0.000 0.000 0.192 179 E C 2.127 178.609 176.600 -0.196 0.000 0.984 179 E CA 1.560 57.955 56.400 -0.008 0.000 0.806 179 E CB -1.133 28.610 29.700 0.072 0.000 0.750 179 E HN 0.231 nan 8.360 nan 0.000 0.458 180 T N -0.021 114.369 114.554 -0.272 0.000 2.635 180 T HA -0.208 4.143 4.350 0.000 0.000 0.267 180 T C 1.303 175.666 174.700 -0.561 0.000 1.040 180 T CA 1.691 63.317 62.100 -0.789 0.000 1.156 180 T CB -0.521 68.054 68.868 -0.488 0.000 0.863 180 T HN 0.331 nan 8.240 nan 0.000 0.430 181 W N 1.186 122.313 121.300 -0.289 0.000 2.358 181 W HA 0.020 4.681 4.660 0.001 0.000 0.303 181 W C 2.799 179.222 176.519 -0.160 0.000 1.208 181 W CA 0.435 57.664 57.345 -0.194 0.000 1.274 181 W CB -0.398 28.957 29.460 -0.176 0.000 1.138 181 W HN 0.053 nan 8.180 nan 0.000 0.515 182 R N 0.713 121.242 120.500 0.049 0.000 2.075 182 R HA -0.116 4.225 4.340 0.000 0.000 0.232 182 R C 1.870 178.155 176.300 -0.026 0.000 1.126 182 R CA 1.740 57.831 56.100 -0.015 0.000 0.963 182 R CB -1.136 29.103 30.300 -0.102 0.000 0.858 182 R HN 0.088 nan 8.270 nan 0.000 0.435 183 V N 0.736 120.596 119.914 -0.089 0.000 2.332 183 V HA -0.286 3.835 4.120 0.000 0.000 0.248 183 V C 2.278 178.374 176.094 0.002 0.000 1.055 183 V CA 2.269 64.546 62.300 -0.039 0.000 1.038 183 V CB -0.438 31.366 31.823 -0.031 0.000 0.651 183 V HN 0.359 nan 8.190 nan 0.000 0.450 184 M N 0.020 119.599 119.600 -0.036 0.000 2.319 184 M HA 0.020 4.501 4.480 0.000 0.000 0.265 184 M C 2.228 178.564 176.300 0.060 0.000 1.068 184 M CA 1.631 56.932 55.300 0.001 0.000 1.118 184 M CB -0.676 31.896 32.600 -0.047 0.000 1.395 184 M HN 0.458 nan 8.290 nan 0.000 0.435 185 G N 0.520 109.386 108.800 0.111 0.000 2.422 185 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 185 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 185 G C 1.496 176.563 174.900 0.278 0.000 1.140 185 G CA 0.343 45.558 45.100 0.191 0.000 0.775 185 G HN 0.330 nan 8.290 nan 0.000 0.545 186 L N -0.482 120.894 121.223 0.254 0.000 2.291 186 L HA 0.078 4.418 4.340 0.000 0.000 0.214 186 L C 2.187 179.142 176.870 0.142 0.000 1.120 186 L CA 0.762 55.746 54.840 0.240 0.000 0.799 186 L CB 0.006 42.120 42.059 0.093 0.000 0.925 186 L HN 0.152 nan 8.230 nan 0.000 0.446 187 K N -0.172 120.282 120.400 0.089 0.000 2.469 187 K HA 0.206 4.526 4.320 0.000 0.000 0.201 187 K C 1.078 177.701 176.600 0.037 0.000 1.028 187 K CA 0.490 56.805 56.287 0.046 0.000 1.170 187 K CB 0.445 32.952 32.500 0.012 0.000 0.874 187 K HN 0.271 nan 8.250 nan 0.000 0.507 188 G N 1.089 109.920 108.800 0.051 0.000 2.143 188 G HA2 -0.328 3.632 3.960 0.000 0.000 0.249 188 G HA3 -0.328 3.632 3.960 0.000 0.000 0.249 188 G C 0.277 175.193 174.900 0.027 0.000 0.981 188 G CA 0.025 45.140 45.100 0.025 0.000 0.665 188 G HN 0.475 nan 8.290 nan 0.000 0.528 189 A N -0.315 122.528 122.820 0.037 0.000 2.540 189 A HA 0.532 4.852 4.320 0.000 0.000 0.239 189 A C 1.084 178.708 177.584 0.067 0.000 1.061 189 A CA 1.436 53.498 52.037 0.042 0.000 0.758 189 A CB 0.194 19.220 19.000 0.043 0.000 0.991 189 A HN 0.583 nan 8.150 nan 0.000 0.502 190 E N 1.197 121.443 120.200 0.076 0.000 2.251 190 E HA 0.193 4.543 4.350 0.000 0.000 0.194 190 E C -0.337 176.392 176.600 0.214 0.000 0.964 190 E CA 0.486 56.969 56.400 0.138 0.000 0.868 190 E CB 0.269 30.036 29.700 0.111 0.000 0.828 190 E HN 0.745 nan 8.360 nan 0.000 0.481 191 I N 1.664 122.309 120.570 0.125 0.000 2.465 191 I HA 0.348 4.518 4.170 0.000 0.000 0.291 191 I C -0.722 175.453 176.117 0.098 0.000 1.014 191 I CA -0.633 60.748 61.300 0.135 0.000 1.093 191 I CB 2.103 40.100 38.000 -0.005 0.000 1.267 191 I HN -0.111 nan 8.210 nan 0.000 0.431 192 I N 6.235 126.907 120.570 0.171 0.000 2.389 192 I HA 0.462 4.632 4.170 0.000 0.000 0.288 192 I C -0.414 175.797 176.117 0.158 0.000 0.999 192 I CA -0.421 60.942 61.300 0.106 0.000 1.129 192 I CB 1.416 39.453 38.000 0.060 0.000 1.288 192 I HN 0.713 nan 8.210 nan 0.000 0.444 193 C N 3.202 122.487 119.300 -0.025 0.000 3.171 193 C HA 1.072 5.532 4.460 0.000 0.000 0.308 193 C C 0.016 174.540 174.990 -0.776 0.000 1.334 193 C CA -0.507 58.423 59.018 -0.147 0.000 1.473 193 C CB 1.069 28.807 27.740 -0.003 0.000 1.866 193 C HN 1.027 nan 8.230 nan 0.000 0.465 194 G N -0.592 107.722 108.800 -0.811 0.000 2.320 194 G HA2 0.721 4.681 3.960 0.000 0.000 0.296 194 G HA3 0.721 4.681 3.960 0.000 0.000 0.296 194 G C -0.862 173.838 174.900 -0.333 0.000 1.306 194 G CA 0.189 44.734 45.100 -0.925 0.000 0.836 194 G HN 1.907 nan 8.290 nan 0.000 0.517 195 G N -1.621 107.130 108.800 -0.081 0.000 2.658 195 G HA2 0.957 4.918 3.960 0.000 0.000 0.292 195 G HA3 0.957 4.918 3.960 0.000 0.000 0.292 195 G C -1.306 173.765 174.900 0.284 0.000 1.320 195 G CA -0.273 44.906 45.100 0.132 0.000 0.933 195 G HN 1.788 nan 8.290 nan 0.000 0.476 196 Y N -1.841 118.529 120.300 0.117 0.000 2.609 196 Y HA 0.678 5.228 4.550 0.000 0.000 0.336 196 Y C -1.115 174.761 175.900 -0.040 0.000 1.129 196 Y CA -1.719 56.426 58.100 0.074 0.000 1.040 196 Y CB 1.505 40.021 38.460 0.093 0.000 1.310 196 Y HN 0.366 nan 8.280 nan 0.000 0.460 197 N N 1.732 120.421 118.700 -0.018 0.000 2.648 197 N HA 0.255 4.996 4.740 0.000 0.000 0.261 197 N C -1.564 173.780 175.510 -0.277 0.000 1.138 197 N CA -0.430 52.443 53.050 -0.294 0.000 0.804 197 N CB 2.005 40.060 38.487 -0.720 0.000 1.237 197 N HN 0.714 nan 8.380 nan 0.000 0.532 198 T N 2.389 116.896 114.554 -0.077 0.000 2.893 198 T HA 0.349 4.700 4.350 0.000 0.000 0.324 198 T C -2.543 172.083 174.700 -0.124 0.000 1.082 198 T CA -1.273 60.777 62.100 -0.084 0.000 0.983 198 T CB 1.734 70.601 68.868 -0.001 0.000 1.005 198 T HN 0.112 nan 8.240 nan 0.000 0.475 199 P HA 0.104 nan 4.420 nan 0.000 0.269 199 P C 1.068 178.341 177.300 -0.045 0.000 1.209 199 P CA -0.192 62.827 63.100 -0.135 0.000 0.776 199 P CB 0.448 32.051 31.700 -0.161 0.000 0.876 200 T N -2.130 112.424 114.554 0.000 0.000 3.107 200 T HA -0.003 4.348 4.350 0.000 0.000 0.249 200 T C 0.459 175.238 174.700 0.130 0.000 1.096 200 T CA 0.466 62.594 62.100 0.047 0.000 1.012 200 T CB -0.592 68.297 68.868 0.036 0.000 0.977 200 T HN 0.455 nan 8.240 nan 0.000 0.527 201 H N 0.807 119.895 119.070 0.030 0.000 2.489 201 H HA 0.539 5.095 4.556 0.000 0.000 0.343 201 H C -1.419 173.950 175.328 0.069 0.000 1.086 201 H CA -0.792 55.293 56.048 0.062 0.000 1.198 201 H CB 1.430 31.244 29.762 0.086 0.000 1.490 201 H HN 0.168 nan 8.280 nan 0.000 0.504 202 N N 6.079 124.479 118.700 -0.501 0.000 2.483 202 N HA 0.245 4.985 4.740 0.000 0.000 0.267 202 N C -2.167 173.049 175.510 -0.489 0.000 0.998 202 N CA -2.009 50.829 53.050 -0.353 0.000 0.918 202 N CB 2.061 40.485 38.487 -0.105 0.000 1.215 202 N HN 0.298 nan 8.380 nan 0.000 0.500 203 P HA -0.088 nan 4.420 nan 0.000 0.215 203 P C -1.457 175.878 177.300 0.058 0.000 1.157 203 P CA 1.377 64.437 63.100 -0.067 0.000 0.874 203 P CB -0.511 31.329 31.700 0.234 0.000 0.790 204 P HA -0.015 nan 4.420 nan 0.000 0.222 204 P C 0.246 177.527 177.300 -0.033 0.000 1.153 204 P CA 1.320 64.462 63.100 0.070 0.000 0.798 204 P CB 0.085 31.831 31.700 0.076 0.000 0.796 205 V N 1.628 121.491 119.914 -0.085 0.000 2.464 205 V HA 0.167 4.288 4.120 0.000 0.000 0.255 205 V C -1.719 174.292 176.094 -0.139 0.000 0.946 205 V CA -1.013 61.184 62.300 -0.170 0.000 0.988 205 V CB 1.288 32.929 31.823 -0.303 0.000 1.210 205 V HN 0.016 nan 8.190 nan 0.000 0.523 206 P HA -0.135 nan 4.420 nan 0.000 0.233 206 P C 1.285 178.654 177.300 0.116 0.000 1.167 206 P CA 0.810 63.949 63.100 0.066 0.000 0.770 206 P CB 0.413 32.220 31.700 0.178 0.000 0.837 207 Q N -0.293 119.545 119.800 0.063 0.000 2.482 207 Q HA -0.128 4.212 4.340 0.000 0.000 0.209 207 Q C 0.789 176.999 176.000 0.351 0.000 0.961 207 Q CA 1.096 57.005 55.803 0.177 0.000 0.945 207 Q CB -1.198 27.616 28.738 0.127 0.000 1.012 207 Q HN 0.521 nan 8.270 nan 0.000 0.515 208 H N -0.021 119.112 119.070 0.105 0.000 2.549 208 H HA 0.120 4.676 4.556 0.000 0.000 0.279 208 H C 0.487 175.803 175.328 -0.021 0.000 1.018 208 H CA -0.360 55.700 56.048 0.022 0.000 1.175 208 H CB 0.718 30.541 29.762 0.102 0.000 1.485 208 H HN 0.196 nan 8.280 nan 0.000 0.543 209 D N 0.715 121.240 120.400 0.208 0.000 2.144 209 D HA -0.157 4.483 4.640 0.000 0.000 0.199 209 D C 1.828 178.204 176.300 0.127 0.000 0.984 209 D CA 1.306 55.408 54.000 0.170 0.000 0.834 209 D CB -0.234 40.704 40.800 0.229 0.000 0.955 209 D HN 0.761 nan 8.370 nan 0.000 0.465 210 H N -0.908 118.204 119.070 0.069 0.000 2.563 210 H HA 0.142 4.698 4.556 0.000 0.000 0.272 210 H C 1.408 176.735 175.328 -0.002 0.000 1.005 210 H CA 0.396 56.461 56.048 0.028 0.000 1.171 210 H CB -0.328 29.441 29.762 0.011 0.000 1.351 210 H HN 0.109 nan 8.280 nan 0.000 0.602 211 L N 0.481 121.446 121.223 -0.430 0.000 2.700 211 L HA 0.153 4.493 4.340 0.000 0.000 0.234 211 L C 1.349 178.104 176.870 -0.192 0.000 1.156 211 L CA -0.040 54.577 54.840 -0.371 0.000 0.946 211 L CB 0.130 41.804 42.059 -0.642 0.000 1.216 211 L HN 0.326 nan 8.230 nan 0.000 0.493 212 T N -0.654 113.877 114.554 -0.038 0.000 2.652 212 T HA -0.235 4.115 4.350 0.000 0.000 0.267 212 T C 2.112 176.860 174.700 0.081 0.000 1.039 212 T CA 2.105 64.231 62.100 0.043 0.000 1.153 212 T CB -0.050 68.846 68.868 0.046 0.000 0.863 212 T HN 0.335 nan 8.240 nan 0.000 0.428 213 S N 0.578 116.344 115.700 0.111 0.000 2.353 213 S HA -0.155 4.316 4.470 0.000 0.000 0.222 213 S C 1.798 176.509 174.600 0.185 0.000 1.035 213 S CA 1.533 59.876 58.200 0.238 0.000 1.025 213 S CB -0.730 62.677 63.200 0.346 0.000 0.902 213 S HN 0.431 nan 8.310 nan 0.000 0.440 214 F N 2.615 122.539 119.950 -0.043 0.000 2.063 214 F HA -0.240 4.287 4.527 0.001 0.000 0.298 214 F C 2.346 178.092 175.800 -0.089 0.000 1.105 214 F CA 2.597 60.521 58.000 -0.128 0.000 1.215 214 F CB -0.914 37.933 39.000 -0.255 0.000 0.972 214 F HN 0.384 nan 8.300 nan 0.000 0.483 215 H N -1.166 117.779 119.070 -0.208 0.000 2.423 215 H HA -0.134 4.423 4.556 0.001 0.000 0.297 215 H C 2.366 177.540 175.328 -0.257 0.000 1.075 215 H CA 1.617 57.455 56.048 -0.349 0.000 1.342 215 H CB -1.098 28.574 29.762 -0.149 0.000 1.395 215 H HN 0.574 nan 8.280 nan 0.000 0.530 216 H N 0.744 119.753 119.070 -0.102 0.000 2.270 216 H HA -0.079 4.477 4.556 0.000 0.000 0.299 216 H C 2.156 177.374 175.328 -0.183 0.000 1.077 216 H CA 1.320 57.269 56.048 -0.165 0.000 1.294 216 H CB -0.065 29.600 29.762 -0.161 0.000 1.371 216 H HN 0.203 nan 8.280 nan 0.000 0.491 217 L N 0.301 121.264 121.223 -0.434 0.000 2.017 217 L HA -0.196 4.144 4.340 0.000 0.000 0.208 217 L C 2.995 179.622 176.870 -0.405 0.000 1.073 217 L CA 0.859 55.412 54.840 -0.479 0.000 0.745 217 L CB -0.493 41.400 42.059 -0.276 0.000 0.894 217 L HN 0.276 nan 8.230 nan 0.000 0.432 218 L N -0.255 120.701 121.223 -0.444 0.000 1.997 218 L HA -0.283 4.058 4.340 0.000 0.000 0.216 218 L C 2.626 179.256 176.870 -0.399 0.000 1.074 218 L CA 2.096 56.658 54.840 -0.463 0.000 0.763 218 L CB -0.595 41.052 42.059 -0.686 0.000 0.890 218 L HN 0.120 nan 8.230 nan 0.000 0.434 219 S N -0.757 114.722 115.700 -0.370 0.000 2.359 219 S HA -0.203 4.267 4.470 0.000 0.000 0.224 219 S C 1.909 176.256 174.600 -0.422 0.000 1.035 219 S CA 1.848 59.843 58.200 -0.342 0.000 1.018 219 S CB -0.343 62.724 63.200 -0.222 0.000 0.876 219 S HN 0.423 nan 8.310 nan 0.000 0.448 220 M N 1.417 120.806 119.600 -0.351 0.000 2.086 220 M HA -0.110 4.370 4.480 0.000 0.000 0.261 220 M C 2.257 178.299 176.300 -0.432 0.000 1.067 220 M CA 1.506 56.620 55.300 -0.310 0.000 1.116 220 M CB -1.527 30.952 32.600 -0.201 0.000 1.348 220 M HN 0.386 nan 8.290 nan 0.000 0.407 221 Q N -0.250 119.335 119.800 -0.357 0.000 2.084 221 Q HA -0.079 4.262 4.340 0.000 0.000 0.202 221 Q C 2.252 178.053 176.000 -0.332 0.000 0.978 221 Q CA 1.696 57.320 55.803 -0.299 0.000 0.844 221 Q CB -0.274 28.317 28.738 -0.246 0.000 0.898 221 Q HN 0.583 nan 8.270 nan 0.000 0.426 222 A N 0.922 123.507 122.820 -0.392 0.000 1.873 222 A HA -0.086 4.234 4.320 0.000 0.000 0.215 222 A C 2.288 179.548 177.584 -0.541 0.000 1.186 222 A CA 1.565 53.397 52.037 -0.341 0.000 0.616 222 A CB -1.225 17.566 19.000 -0.349 0.000 0.823 222 A HN 0.470 nan 8.150 nan 0.000 0.442 223 G N -0.732 107.434 108.800 -1.057 0.000 2.459 223 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 223 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 223 G C 1.893 176.153 174.900 -1.068 0.000 1.183 223 G CA 1.390 45.401 45.100 -1.814 0.000 0.776 223 G HN 0.463 nan 8.290 nan 0.000 0.552 224 S N -0.358 114.823 115.700 -0.864 0.000 2.351 224 S HA -0.164 4.306 4.470 0.000 0.000 0.220 224 S C 2.008 176.514 174.600 -0.158 0.000 1.035 224 S CA 1.485 59.504 58.200 -0.302 0.000 1.031 224 S CB -0.491 62.593 63.200 -0.192 0.000 0.928 224 S HN 0.501 nan 8.310 nan 0.000 0.433 225 Y N 2.276 122.424 120.300 -0.253 0.000 2.114 225 Y HA -0.234 4.317 4.550 0.001 0.000 0.282 225 Y C 2.270 178.164 175.900 -0.010 0.000 1.165 225 Y CA 1.976 60.016 58.100 -0.099 0.000 1.148 225 Y CB -0.848 37.564 38.460 -0.081 0.000 0.972 225 Y HN 0.327 nan 8.280 nan 0.000 0.504 226 Q N -0.436 119.131 119.800 -0.388 0.000 2.226 226 Q HA -0.164 4.177 4.340 0.000 0.000 0.204 226 Q C 1.192 176.868 176.000 -0.539 0.000 0.975 226 Q CA 1.744 57.078 55.803 -0.782 0.000 0.866 226 Q CB -0.178 28.202 28.738 -0.597 0.000 0.915 226 Q HN 0.609 nan 8.270 nan 0.000 0.440 227 N N -1.302 117.272 118.700 -0.210 0.000 2.205 227 N HA 0.164 4.904 4.740 0.000 0.000 0.201 227 N C 0.030 175.502 175.510 -0.064 0.000 1.128 227 N CA 0.418 53.446 53.050 -0.036 0.000 0.867 227 N CB 1.489 40.034 38.487 0.097 0.000 0.996 227 N HN 0.229 nan 8.380 nan 0.000 0.503 228 G N 0.330 109.092 108.800 -0.064 0.000 2.273 228 G HA2 -0.155 3.806 3.960 0.000 0.000 0.280 228 G HA3 -0.155 3.806 3.960 0.000 0.000 0.280 228 G C -0.163 174.699 174.900 -0.065 0.000 1.047 228 G CA 0.378 45.439 45.100 -0.066 0.000 0.869 228 G HN 0.542 nan 8.290 nan 0.000 0.502 229 A N -0.887 121.916 122.820 -0.029 0.000 2.374 229 A HA 0.768 5.089 4.320 0.000 0.000 0.317 229 A C -0.092 177.505 177.584 0.021 0.000 1.094 229 A CA -0.884 51.187 52.037 0.057 0.000 0.765 229 A CB 1.035 20.151 19.000 0.193 0.000 1.268 229 A HN 0.631 nan 8.150 nan 0.000 0.438 230 W N 1.542 122.895 121.300 0.089 0.000 2.170 230 W HA 0.440 5.100 4.660 -0.000 0.000 0.336 230 W C 0.951 177.566 176.519 0.159 0.000 1.283 230 W CA 1.124 58.527 57.345 0.095 0.000 1.224 230 W CB 1.013 30.507 29.460 0.057 0.000 1.132 230 W HN 0.864 nan 8.180 nan 0.000 0.571 231 S N 1.206 117.159 115.700 0.422 0.000 2.661 231 S HA 0.958 5.428 4.470 0.000 0.000 0.285 231 S C -0.988 173.836 174.600 0.374 0.000 1.138 231 S CA -0.943 57.515 58.200 0.430 0.000 0.855 231 S CB 2.108 65.657 63.200 0.583 0.000 1.136 231 S HN 1.032 nan 8.310 nan 0.000 0.484 232 A N 0.018 123.073 122.820 0.393 0.000 2.540 232 A HA 0.873 5.193 4.320 0.000 0.000 0.297 232 A C -0.759 177.075 177.584 0.417 0.000 1.056 232 A CA -0.342 51.896 52.037 0.336 0.000 0.700 232 A CB 1.065 20.207 19.000 0.237 0.000 1.280 232 A HN 1.955 nan 8.150 nan 0.000 0.398 233 A N 1.069 124.166 122.820 0.462 0.000 2.356 233 A HA 0.854 5.174 4.320 0.000 0.000 0.310 233 A C -0.110 177.803 177.584 0.548 0.000 1.075 233 A CA 0.081 52.501 52.037 0.637 0.000 0.746 233 A CB 1.220 20.688 19.000 0.779 0.000 1.221 233 A HN 2.379 nan 8.150 nan 0.000 0.443 234 A N 2.243 125.277 122.820 0.357 0.000 2.277 234 A HA 0.679 4.999 4.320 0.000 0.000 0.318 234 A C 0.556 177.979 177.584 -0.268 0.000 1.339 234 A CA 0.101 52.208 52.037 0.118 0.000 0.875 234 A CB 0.160 19.217 19.000 0.096 0.000 1.158 234 A HN 1.612 nan 8.150 nan 0.000 0.514 235 G N 1.150 109.609 108.800 -0.568 0.000 2.503 235 G HA2 0.458 4.418 3.960 0.000 0.000 0.257 235 G HA3 0.458 4.418 3.960 0.000 0.000 0.257 235 G C -0.111 174.511 174.900 -0.464 0.000 1.214 235 G CA -0.465 43.952 45.100 -1.137 0.000 0.839 235 G HN 0.814 nan 8.290 nan 0.000 0.559 236 K N 0.364 120.519 120.400 -0.409 0.000 2.307 236 K HA 0.555 4.875 4.320 0.000 0.000 0.263 236 K C -0.255 176.230 176.600 -0.190 0.000 0.973 236 K CA -0.719 55.453 56.287 -0.192 0.000 0.846 236 K CB 1.405 33.840 32.500 -0.109 0.000 1.100 236 K HN 0.493 nan 8.250 nan 0.000 0.438 237 V N 0.465 120.306 119.914 -0.121 0.000 3.158 237 V HA 0.964 5.084 4.120 0.000 0.000 0.311 237 V C 0.208 176.264 176.094 -0.063 0.000 1.181 237 V CA 0.142 62.385 62.300 -0.096 0.000 1.054 237 V CB 0.849 32.634 31.823 -0.063 0.000 1.085 237 V HN 1.083 nan 8.190 nan 0.000 0.446 238 G N 1.009 109.775 108.800 -0.057 0.000 2.627 238 G HA2 0.067 4.027 3.960 0.000 0.000 0.214 238 G HA3 0.067 4.027 3.960 0.000 0.000 0.214 238 G C -0.614 174.258 174.900 -0.047 0.000 1.331 238 G CA 0.017 45.094 45.100 -0.039 0.000 0.891 238 G HN 1.998 nan 8.290 nan 0.000 0.539 239 M N 1.520 121.105 119.600 -0.025 0.000 2.319 239 M HA 0.551 5.031 4.480 0.000 0.000 0.343 239 M C 0.084 176.373 176.300 -0.018 0.000 1.364 239 M CA -0.070 55.216 55.300 -0.024 0.000 1.292 239 M CB 0.205 32.809 32.600 0.007 0.000 1.432 239 M HN 0.527 nan 8.290 nan 0.000 0.448 240 E N 4.194 124.358 120.200 -0.060 0.000 2.145 240 E HA 0.195 4.546 4.350 0.000 0.000 0.262 240 E C -0.640 175.941 176.600 -0.031 0.000 0.883 240 E CA -0.071 56.314 56.400 -0.025 0.000 0.748 240 E CB 0.584 30.261 29.700 -0.038 0.000 1.140 240 E HN 0.658 nan 8.360 nan 0.000 0.417 241 E N 2.909 123.164 120.200 0.092 0.000 2.476 241 E HA -0.267 4.083 4.350 0.000 0.000 0.251 241 E C 0.570 177.303 176.600 0.222 0.000 1.130 241 E CA 1.128 57.660 56.400 0.219 0.000 0.736 241 E CB -1.653 28.271 29.700 0.373 0.000 1.298 241 E HN 1.091 nan 8.360 nan 0.000 0.400 242 G N -1.073 107.815 108.800 0.147 0.000 2.225 242 G HA2 -0.379 3.582 3.960 0.000 0.000 0.254 242 G HA3 -0.379 3.582 3.960 0.000 0.000 0.254 242 G C 0.428 175.374 174.900 0.077 0.000 0.988 242 G CA 0.314 45.562 45.100 0.248 0.000 0.625 242 G HN 0.766 nan 8.290 nan 0.000 0.527 243 C N 1.882 120.933 119.300 -0.415 0.000 2.264 243 C HA 0.817 5.277 4.460 0.000 0.000 0.324 243 C C 0.794 175.630 174.990 -0.257 0.000 1.267 243 C CA -0.782 57.864 59.018 -0.619 0.000 1.618 243 C CB -0.205 26.838 27.740 -1.160 0.000 2.278 243 C HN 0.601 nan 8.230 nan 0.000 0.499 244 M N 7.200 126.731 119.600 -0.116 0.000 2.184 244 M HA 0.427 4.908 4.480 0.000 0.000 0.351 244 M C -0.901 175.340 176.300 -0.099 0.000 1.395 244 M CA 0.275 55.531 55.300 -0.075 0.000 1.117 244 M CB 0.079 32.668 32.600 -0.020 0.000 1.708 244 M HN 0.627 nan 8.290 nan 0.000 0.468 245 L N 5.560 126.716 121.223 -0.111 0.000 2.307 245 L HA 0.416 4.756 4.340 0.000 0.000 0.282 245 L C -0.296 176.533 176.870 -0.068 0.000 1.051 245 L CA -1.192 53.577 54.840 -0.119 0.000 0.804 245 L CB 1.142 43.106 42.059 -0.158 0.000 1.197 245 L HN 0.634 nan 8.230 nan 0.000 0.431 246 L N 2.173 123.371 121.223 -0.042 0.000 2.490 246 L HA 0.247 4.587 4.340 0.000 0.000 0.274 246 L C 0.783 177.670 176.870 0.027 0.000 1.201 246 L CA 0.751 55.581 54.840 -0.017 0.000 0.869 246 L CB 0.865 42.915 42.059 -0.016 0.000 1.123 246 L HN 0.666 nan 8.230 nan 0.000 0.484 247 G N 1.880 110.673 108.800 -0.013 0.000 3.086 247 G HA2 0.137 4.097 3.960 0.000 0.000 0.159 247 G HA3 0.137 4.097 3.960 0.000 0.000 0.159 247 G C -0.203 174.819 174.900 0.204 0.000 1.654 247 G CA 0.060 45.189 45.100 0.048 0.000 1.078 247 G HN 0.946 nan 8.290 nan 0.000 0.558 248 H N -1.012 118.163 119.070 0.175 0.000 2.756 248 H HA -0.137 4.419 4.556 -0.000 0.000 0.315 248 H C 0.044 175.616 175.328 0.407 0.000 1.210 248 H CA -0.167 56.029 56.048 0.247 0.000 1.150 248 H CB -1.474 28.442 29.762 0.257 0.000 1.463 248 H HN 0.264 nan 8.280 nan 0.000 0.427 249 S N 0.392 116.365 115.700 0.454 0.000 2.579 249 S HA 0.378 4.849 4.470 0.000 0.000 0.275 249 S C 0.721 175.533 174.600 0.353 0.000 1.345 249 S CA 0.050 58.526 58.200 0.461 0.000 1.031 249 S CB 1.361 64.723 63.200 0.270 0.000 0.892 249 S HN 0.590 nan 8.310 nan 0.000 0.529 250 C N 1.174 120.672 119.300 0.331 0.000 3.318 250 C HA 0.814 5.274 4.460 0.000 0.000 0.322 250 C C -1.054 174.063 174.990 0.211 0.000 1.398 250 C CA -1.087 58.058 59.018 0.211 0.000 1.339 250 C CB -0.185 27.635 27.740 0.135 0.000 1.668 250 C HN 0.764 nan 8.230 nan 0.000 0.462 251 I N 0.945 121.618 120.570 0.173 0.000 2.730 251 I HA 0.758 4.929 4.170 0.000 0.000 0.298 251 I C -0.893 175.335 176.117 0.186 0.000 1.089 251 I CA -0.744 60.679 61.300 0.205 0.000 1.041 251 I CB 2.209 40.326 38.000 0.195 0.000 1.235 251 I HN 0.606 nan 8.210 nan 0.000 0.423 252 V N 3.539 123.587 119.914 0.223 0.000 2.808 252 V HA 0.653 4.773 4.120 0.000 0.000 0.308 252 V C 0.068 176.219 176.094 0.096 0.000 1.099 252 V CA -0.643 61.726 62.300 0.114 0.000 0.920 252 V CB 1.810 33.662 31.823 0.049 0.000 1.014 252 V HN 0.876 nan 8.190 nan 0.000 0.425 253 A N 5.635 128.385 122.820 -0.117 0.000 2.259 253 A HA 0.737 5.058 4.320 0.000 0.000 0.278 253 A C -1.681 175.554 177.584 -0.583 0.000 1.107 253 A CA -1.371 50.274 52.037 -0.654 0.000 0.828 253 A CB 0.155 18.826 19.000 -0.548 0.000 1.111 253 A HN 0.659 nan 8.150 nan 0.000 0.498 254 P HA -0.046 nan 4.420 nan 0.000 0.230 254 P C 1.076 178.255 177.300 -0.202 0.000 1.158 254 P CA 1.625 64.448 63.100 -0.461 0.000 0.769 254 P CB -0.279 31.117 31.700 -0.507 0.000 0.807 255 T N -5.259 109.179 114.554 -0.195 0.000 3.148 255 T HA 0.301 4.652 4.350 0.000 0.000 0.253 255 T C 1.586 176.258 174.700 -0.047 0.000 1.134 255 T CA 0.524 62.602 62.100 -0.036 0.000 1.051 255 T CB -0.942 67.861 68.868 -0.108 0.000 0.959 255 T HN 0.219 nan 8.240 nan 0.000 0.525 256 G N 1.215 109.957 108.800 -0.096 0.000 2.179 256 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 256 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 256 G C -0.235 174.575 174.900 -0.150 0.000 0.977 256 G CA -0.001 45.021 45.100 -0.130 0.000 0.641 256 G HN 0.651 nan 8.290 nan 0.000 0.533 257 E N -0.081 120.035 120.200 -0.140 0.000 2.344 257 E HA 0.421 4.771 4.350 0.000 0.000 0.270 257 E C 0.616 177.173 176.600 -0.072 0.000 1.021 257 E CA -0.386 55.950 56.400 -0.108 0.000 0.887 257 E CB 0.919 30.563 29.700 -0.093 0.000 0.997 257 E HN 0.413 nan 8.360 nan 0.000 0.429 258 I N 3.862 124.396 120.570 -0.061 0.000 2.436 258 I HA -0.070 4.100 4.170 0.000 0.000 0.289 258 I C 1.247 177.372 176.117 0.014 0.000 1.083 258 I CA -0.060 61.225 61.300 -0.025 0.000 1.372 258 I CB 0.650 38.619 38.000 -0.052 0.000 1.408 258 I HN 0.463 nan 8.210 nan 0.000 0.516 259 V N 3.152 123.106 119.914 0.067 0.000 3.565 259 V HA 0.520 4.640 4.120 0.000 0.000 0.260 259 V C 0.705 176.851 176.094 0.086 0.000 1.231 259 V CA 0.297 62.653 62.300 0.092 0.000 1.100 259 V CB -0.270 31.656 31.823 0.172 0.000 0.807 259 V HN 0.697 nan 8.190 nan 0.000 0.454 260 A N 0.490 123.362 122.820 0.087 0.000 2.520 260 A HA 0.852 5.172 4.320 0.000 0.000 0.298 260 A C -1.655 175.977 177.584 0.080 0.000 1.051 260 A CA -0.471 51.614 52.037 0.081 0.000 0.690 260 A CB 2.359 21.414 19.000 0.092 0.000 1.281 260 A HN 0.475 nan 8.150 nan 0.000 0.402 261 L N 1.559 122.825 121.223 0.072 0.000 2.455 261 L HA 0.751 5.092 4.340 0.000 0.000 0.264 261 L C 0.274 177.212 176.870 0.114 0.000 0.968 261 L CA 0.162 55.049 54.840 0.078 0.000 0.827 261 L CB 2.411 44.471 42.059 0.001 0.000 1.317 261 L HN 0.948 nan 8.230 nan 0.000 0.407 262 T N -0.546 114.109 114.554 0.169 0.000 2.904 262 T HA 0.476 4.826 4.350 0.000 0.000 0.290 262 T C 0.698 175.515 174.700 0.195 0.000 1.018 262 T CA 0.193 62.389 62.100 0.161 0.000 1.075 262 T CB 1.100 70.063 68.868 0.158 0.000 0.986 262 T HN 0.785 nan 8.240 nan 0.000 0.523 263 T N -2.560 112.078 114.554 0.139 0.000 3.043 263 T HA 0.280 4.630 4.350 0.000 0.000 0.272 263 T C 0.875 175.630 174.700 0.091 0.000 0.990 263 T CA 0.082 62.265 62.100 0.139 0.000 0.897 263 T CB -0.245 68.688 68.868 0.108 0.000 1.111 263 T HN 0.938 nan 8.240 nan 0.000 0.529 264 T N -0.130 114.469 114.554 0.074 0.000 2.922 264 T HA 0.704 5.054 4.350 0.000 0.000 0.281 264 T C 0.131 174.852 174.700 0.034 0.000 1.005 264 T CA -1.065 61.064 62.100 0.047 0.000 0.982 264 T CB 1.231 70.123 68.868 0.041 0.000 1.158 264 T HN 0.136 nan 8.240 nan 0.000 0.566 265 L N 0.831 122.064 121.223 0.017 0.000 3.141 265 L HA 0.453 4.793 4.340 0.000 0.000 0.263 265 L C 0.253 177.126 176.870 0.005 0.000 1.312 265 L CA -0.327 54.515 54.840 0.004 0.000 1.012 265 L CB -0.157 41.897 42.059 -0.008 0.000 1.408 265 L HN 0.722 nan 8.230 nan 0.000 0.559 266 E N -1.053 119.156 120.200 0.014 0.000 2.428 266 E HA 0.308 4.658 4.350 0.000 0.000 0.259 266 E C -1.066 175.543 176.600 0.016 0.000 0.930 266 E CA -1.201 55.206 56.400 0.012 0.000 0.823 266 E CB 1.270 30.980 29.700 0.016 0.000 1.403 266 E HN -0.022 nan 8.360 nan 0.000 0.415 267 D N 1.858 122.265 120.400 0.013 0.000 2.493 267 D HA 0.048 4.689 4.640 0.000 0.000 0.240 267 D C -0.443 175.876 176.300 0.033 0.000 1.142 267 D CA 1.127 55.138 54.000 0.019 0.000 0.872 267 D CB 0.502 41.307 40.800 0.008 0.000 1.173 267 D HN 0.313 nan 8.370 nan 0.000 0.467 268 E N 0.815 121.044 120.200 0.049 0.000 2.352 268 E HA 0.384 4.734 4.350 0.000 0.000 0.280 268 E C -1.830 174.811 176.600 0.068 0.000 0.930 268 E CA -0.728 55.705 56.400 0.055 0.000 0.765 268 E CB 1.571 31.307 29.700 0.059 0.000 1.219 268 E HN 0.084 nan 8.360 nan 0.000 0.434 269 V N 5.401 125.352 119.914 0.061 0.000 2.417 269 V HA 0.486 4.606 4.120 0.000 0.000 0.291 269 V C 0.136 176.264 176.094 0.057 0.000 1.024 269 V CA -0.527 61.809 62.300 0.060 0.000 0.861 269 V CB 1.012 32.864 31.823 0.048 0.000 0.985 269 V HN 0.539 nan 8.190 nan 0.000 0.436 270 I N 2.456 123.064 120.570 0.063 0.000 2.693 270 I HA 0.983 5.153 4.170 0.000 0.000 0.303 270 I C -0.038 176.112 176.117 0.055 0.000 1.025 270 I CA -0.421 60.918 61.300 0.064 0.000 1.086 270 I CB 2.515 40.566 38.000 0.085 0.000 1.268 270 I HN 0.652 nan 8.210 nan 0.000 0.440 271 T N 1.192 115.775 114.554 0.049 0.000 2.883 271 T HA 0.913 5.263 4.350 0.000 0.000 0.296 271 T C -0.790 173.934 174.700 0.041 0.000 1.117 271 T CA -0.715 61.408 62.100 0.037 0.000 1.006 271 T CB 1.924 70.804 68.868 0.020 0.000 1.191 271 T HN 1.315 nan 8.240 nan 0.000 0.508 272 A N 0.593 123.427 122.820 0.022 0.000 2.547 272 A HA 0.874 5.195 4.320 0.000 0.000 0.297 272 A C -0.323 177.225 177.584 -0.060 0.000 1.056 272 A CA -0.633 51.415 52.037 0.019 0.000 0.688 272 A CB 1.127 20.173 19.000 0.078 0.000 1.282 272 A HN 1.704 nan 8.150 nan 0.000 0.400 273 A N 1.650 124.435 122.820 -0.059 0.000 2.409 273 A HA 0.639 4.960 4.320 0.000 0.000 0.267 273 A C -0.371 177.021 177.584 -0.321 0.000 1.127 273 A CA 0.038 51.998 52.037 -0.128 0.000 0.795 273 A CB -0.409 18.559 19.000 -0.054 0.000 1.061 273 A HN 0.926 nan 8.150 nan 0.000 0.502 274 L N 2.175 123.091 121.223 -0.511 0.000 2.365 274 L HA 0.477 4.817 4.340 0.000 0.000 0.273 274 L C -0.651 175.876 176.870 -0.572 0.000 1.000 274 L CA -0.847 53.349 54.840 -1.074 0.000 0.819 274 L CB 2.040 43.330 42.059 -1.282 0.000 1.284 274 L HN 0.634 nan 8.230 nan 0.000 0.418 275 D N 2.840 123.012 120.400 -0.380 0.000 2.461 275 D HA 0.298 4.939 4.640 0.000 0.000 0.240 275 D C 0.700 177.082 176.300 0.137 0.000 1.094 275 D CA -0.373 53.615 54.000 -0.021 0.000 0.868 275 D CB 1.457 42.345 40.800 0.147 0.000 1.062 275 D HN 0.460 nan 8.370 nan 0.000 0.530 276 L N 2.213 123.448 121.223 0.020 0.000 2.353 276 L HA -0.078 4.263 4.340 0.000 0.000 0.220 276 L C 1.351 178.320 176.870 0.165 0.000 1.133 276 L CA 0.687 55.593 54.840 0.110 0.000 0.798 276 L CB -0.025 42.041 42.059 0.011 0.000 0.922 276 L HN 0.361 nan 8.230 nan 0.000 0.445 277 D N -0.053 120.426 120.400 0.132 0.000 2.371 277 D HA -0.118 4.522 4.640 0.000 0.000 0.221 277 D C 2.113 178.496 176.300 0.139 0.000 0.986 277 D CA 0.479 54.546 54.000 0.112 0.000 0.899 277 D CB 0.143 40.989 40.800 0.077 0.000 0.902 277 D HN 0.109 nan 8.370 nan 0.000 0.530 278 R N 0.344 120.980 120.500 0.226 0.000 2.235 278 R HA -0.012 4.328 4.340 0.000 0.000 0.213 278 R C 1.832 178.171 176.300 0.065 0.000 1.059 278 R CA 0.505 56.712 56.100 0.177 0.000 0.997 278 R CB -0.751 29.744 30.300 0.326 0.000 0.884 278 R HN 0.090 nan 8.270 nan 0.000 0.462 279 C N -0.232 119.119 119.300 0.085 0.000 2.419 279 C HA -0.004 4.456 4.460 0.000 0.000 0.281 279 C C 2.194 177.173 174.990 -0.017 0.000 1.336 279 C CA 0.574 59.594 59.018 0.003 0.000 1.770 279 C CB -0.874 26.901 27.740 0.058 0.000 1.929 279 C HN 0.488 nan 8.230 nan 0.000 0.509 280 R N 0.934 121.439 120.500 0.009 0.000 2.193 280 R HA -0.115 4.225 4.340 0.000 0.000 0.229 280 R C 1.983 178.323 176.300 0.065 0.000 1.110 280 R CA 1.000 57.099 56.100 -0.002 0.000 0.988 280 R CB -0.287 30.028 30.300 0.025 0.000 0.871 280 R HN 0.665 nan 8.270 nan 0.000 0.458 281 E N 0.067 120.320 120.200 0.088 0.000 2.153 281 E HA -0.169 4.181 4.350 0.000 0.000 0.194 281 E C 1.518 178.207 176.600 0.149 0.000 0.988 281 E CA 0.818 57.305 56.400 0.145 0.000 0.811 281 E CB 0.150 29.871 29.700 0.035 0.000 0.746 281 E HN 0.187 nan 8.360 nan 0.000 0.466 282 L N -0.123 121.125 121.223 0.042 0.000 2.200 282 L HA 0.042 4.382 4.340 0.000 0.000 0.200 282 L C 2.120 178.971 176.870 -0.032 0.000 1.072 282 L CA 0.936 55.776 54.840 0.001 0.000 0.787 282 L CB -0.752 41.326 42.059 0.032 0.000 0.957 282 L HN 0.014 nan 8.230 nan 0.000 0.459 283 R N 0.404 120.849 120.500 -0.091 0.000 2.236 283 R HA -0.020 4.320 4.340 0.000 0.000 0.208 283 R C 1.636 177.806 176.300 -0.217 0.000 1.036 283 R CA 0.436 56.415 56.100 -0.202 0.000 1.001 283 R CB 0.013 30.163 30.300 -0.249 0.000 0.896 283 R HN 0.492 nan 8.270 nan 0.000 0.464 284 E N -1.105 118.920 120.200 -0.293 0.000 2.452 284 E HA 0.021 4.371 4.350 0.000 0.000 0.197 284 E C 0.586 176.747 176.600 -0.731 0.000 1.022 284 E CA 0.200 56.294 56.400 -0.510 0.000 0.890 284 E CB 0.428 29.750 29.700 -0.631 0.000 0.918 284 E HN 0.383 nan 8.360 nan 0.000 0.496 285 H N -0.402 118.661 119.070 -0.012 0.000 4.970 285 H HA 0.147 4.704 4.556 0.001 0.000 0.107 285 H C 1.895 177.215 175.328 -0.014 0.000 1.317 285 H CA -0.287 55.758 56.048 -0.005 0.000 0.821 285 H CB -0.598 29.133 29.762 -0.051 0.000 1.632 285 H HN -0.061 nan 8.280 nan 0.000 0.236 286 I N 0.488 121.028 120.570 -0.050 0.000 2.286 286 I HA -0.200 3.970 4.170 0.000 0.000 0.248 286 I C 0.496 176.417 176.117 -0.326 0.000 1.115 286 I CA 1.506 62.598 61.300 -0.346 0.000 1.392 286 I CB 0.012 37.609 38.000 -0.671 0.000 1.065 286 I HN 0.108 nan 8.210 nan 0.000 0.418 287 F N 0.728 120.672 119.950 -0.010 0.000 2.963 287 F HA 0.224 4.751 4.527 0.000 0.000 0.321 287 F C 0.442 176.257 175.800 0.026 0.000 1.234 287 F CA -0.881 57.142 58.000 0.037 0.000 1.296 287 F CB -0.143 38.809 39.000 -0.080 0.000 0.981 287 F HN 0.028 nan 8.300 nan 0.000 0.507 288 N N 1.330 120.202 118.700 0.287 0.000 2.400 288 N HA -0.060 4.681 4.740 0.000 0.000 0.267 288 N C 0.844 176.526 175.510 0.288 0.000 1.208 288 N CA 0.230 53.361 53.050 0.135 0.000 0.951 288 N CB 0.163 38.680 38.487 0.050 0.000 1.227 288 N HN 0.096 nan 8.380 nan 0.000 0.488 289 F N 3.114 123.120 119.950 0.093 0.000 2.102 289 F HA -0.077 4.450 4.527 0.000 0.000 0.298 289 F C 2.170 177.998 175.800 0.046 0.000 1.105 289 F CA 0.945 58.997 58.000 0.087 0.000 1.239 289 F CB -0.578 38.455 39.000 0.055 0.000 0.991 289 F HN 0.497 nan 8.300 nan 0.000 0.474 290 K N -0.129 120.390 120.400 0.198 0.000 2.063 290 K HA -0.142 4.178 4.320 0.000 0.000 0.208 290 K C 2.205 178.806 176.600 0.003 0.000 1.048 290 K CA 1.354 57.686 56.287 0.075 0.000 0.928 290 K CB -0.287 32.231 32.500 0.031 0.000 0.713 290 K HN 0.179 nan 8.250 nan 0.000 0.442 291 A N -0.654 122.123 122.820 -0.072 0.000 1.970 291 A HA -0.110 4.210 4.320 0.000 0.000 0.216 291 A C 1.362 178.745 177.584 -0.334 0.000 1.170 291 A CA 1.416 53.287 52.037 -0.277 0.000 0.645 291 A CB -0.322 18.363 19.000 -0.525 0.000 0.816 291 A HN 0.417 nan 8.150 nan 0.000 0.447 292 H N -2.751 116.388 119.070 0.115 0.000 2.926 292 H HA 0.271 4.828 4.556 0.001 0.000 0.249 292 H C 0.918 176.326 175.328 0.134 0.000 0.963 292 H CA -0.492 55.631 56.048 0.126 0.000 1.158 292 H CB 0.473 30.337 29.762 0.170 0.000 1.445 292 H HN 0.209 nan 8.280 nan 0.000 0.452 293 R N 1.767 122.427 120.500 0.267 0.000 2.643 293 R HA 0.053 4.393 4.340 0.000 0.000 0.270 293 R C -0.478 175.848 176.300 0.043 0.000 1.061 293 R CA 0.232 56.441 56.100 0.181 0.000 1.107 293 R CB 0.484 30.836 30.300 0.087 0.000 0.999 293 R HN 0.241 nan 8.270 nan 0.000 0.460 294 Q N 4.226 123.956 119.800 -0.117 0.000 2.965 294 Q HA 0.194 4.534 4.340 0.000 0.000 0.288 294 Q C -2.049 173.299 176.000 -1.087 0.000 0.974 294 Q CA -1.714 53.860 55.803 -0.382 0.000 0.849 294 Q CB 1.726 30.376 28.738 -0.147 0.000 1.280 294 Q HN 0.523 nan 8.270 nan 0.000 0.441 295 P HA -0.178 nan 4.420 nan 0.000 0.223 295 P C 1.274 178.315 177.300 -0.432 0.000 1.151 295 P CA 1.035 63.759 63.100 -0.627 0.000 0.787 295 P CB 0.352 31.950 31.700 -0.170 0.000 0.788 296 Q N -0.021 119.534 119.800 -0.409 0.000 2.234 296 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 296 Q C 0.733 176.431 176.000 -0.503 0.000 0.980 296 Q CA 1.716 57.284 55.803 -0.392 0.000 0.869 296 Q CB -1.500 27.006 28.738 -0.386 0.000 0.912 296 Q HN 0.466 nan 8.270 nan 0.000 0.436 297 H N -1.206 117.706 119.070 -0.264 0.000 2.505 297 H HA 0.247 4.803 4.556 0.001 0.000 0.286 297 H C 0.040 175.421 175.328 0.089 0.000 1.072 297 H CA -0.171 55.819 56.048 -0.097 0.000 1.141 297 H CB 0.276 30.002 29.762 -0.060 0.000 1.550 297 H HN 0.288 nan 8.280 nan 0.000 0.547 298 Y N -1.464 118.870 120.300 0.057 0.000 2.555 298 Y HA 0.184 4.734 4.550 0.001 0.000 0.259 298 Y C 2.194 178.108 175.900 0.023 0.000 1.179 298 Y CA -0.479 57.641 58.100 0.032 0.000 1.230 298 Y CB 0.944 39.402 38.460 -0.004 0.000 1.146 298 Y HN 0.303 nan 8.280 nan 0.000 0.526 299 G N 0.927 109.811 108.800 0.142 0.000 2.450 299 G HA2 -0.290 3.671 3.960 0.000 0.000 0.220 299 G HA3 -0.290 3.671 3.960 0.000 0.000 0.220 299 G C 1.480 176.438 174.900 0.096 0.000 1.130 299 G CA 0.712 45.865 45.100 0.089 0.000 0.760 299 G HN 0.353 nan 8.290 nan 0.000 0.557 300 L N 0.685 121.968 121.223 0.101 0.000 2.191 300 L HA 0.079 4.419 4.340 0.000 0.000 0.212 300 L C 2.549 179.477 176.870 0.096 0.000 1.103 300 L CA 1.086 55.979 54.840 0.088 0.000 0.769 300 L CB -0.203 41.905 42.059 0.082 0.000 0.908 300 L HN 0.272 nan 8.230 nan 0.000 0.438 301 I N -0.619 120.011 120.570 0.101 0.000 2.286 301 I HA -0.240 3.930 4.170 0.000 0.000 0.248 301 I C 2.146 178.329 176.117 0.110 0.000 1.115 301 I CA 1.225 62.578 61.300 0.088 0.000 1.392 301 I CB -0.435 37.600 38.000 0.058 0.000 1.065 301 I HN 0.348 nan 8.210 nan 0.000 0.418 302 A N -0.121 122.774 122.820 0.125 0.000 2.275 302 A HA 0.098 4.419 4.320 0.000 0.000 0.212 302 A C 0.636 178.367 177.584 0.246 0.000 1.201 302 A CA -0.163 51.974 52.037 0.167 0.000 0.843 302 A CB -0.371 18.717 19.000 0.147 0.000 0.873 302 A HN 0.306 nan 8.150 nan 0.000 0.492 303 E N -0.089 120.217 120.200 0.175 0.000 2.360 303 E HA 0.435 4.786 4.350 0.000 0.000 0.269 303 E C -0.525 176.213 176.600 0.231 0.000 1.022 303 E CA 0.187 56.666 56.400 0.132 0.000 0.887 303 E CB 0.410 30.145 29.700 0.060 0.000 0.990 303 E HN 0.566 nan 8.360 nan 0.000 0.426 304 F N 0.000 119.960 119.950 0.017 0.000 2.286 304 F HA 0.000 4.527 4.527 0.001 0.000 0.279 304 F CA 0.000 58.008 58.000 0.013 0.000 1.383 304 F CB 0.000 39.005 39.000 0.008 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574