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 1yiy_1_A DATA FIRST_RESID 12 DATA SEQUENCE KFDLPKRYQG STKSVWVEYI QLAAQYKPLN LGQGFPDYHA PKYALNALAA DATA SEQUENCE AANSPDPLAN QYTRGFGHPR LVQALSKLYS QLVDRTINPM TEVLVTVGAY DATA SEQUENCE EALYATIQGH VDEGDEVIII EPFFDCYEPM VKAAGGIPRF IPLKPNKTGG DATA SEQUENCE TISSADWVLD NNELEALFNE KTKMIIINTP HNPLGKVMDR AELEVVANLC DATA SEQUENCE KKWNVLCVSD EVYEHMVFEP FEHIRICTLP GMWERTITIG SAGKTFSLTG DATA SEQUENCE WKIGWAYGPE ALLKNLQMVH QNCVYTCATP IQEAIAVGFE TELKRLKSPE DATA SEQUENCE CYFNSISGEL MAKRDYMASF LAEVGMNPTV PQGGYFMVAD WSSLDSKVDL DATA SEQUENCE TQETDARKDY RFTKWMTKSV GLQGIPPSAF YSEPNKHLGE DFVRYCFFKK DATA SEQUENCE DENLQKAAEI LRKWKGSS 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.679 176.600 0.132 0.000 0.988 12 K CA 0.000 56.344 56.287 0.096 0.000 0.838 12 K CB 0.000 32.549 32.500 0.081 0.000 1.064 13 F N 1.152 121.107 119.950 0.008 0.000 2.069 13 F HA 0.116 4.641 4.527 -0.003 0.000 0.287 13 F C 0.454 176.263 175.800 0.014 0.000 1.369 13 F CA 2.448 60.453 58.000 0.010 0.000 1.125 13 F CB 0.239 39.243 39.000 0.007 0.000 0.947 13 F HN 0.992 nan 8.300 nan 0.000 0.508 14 D N -1.248 119.275 120.400 0.205 0.000 5.185 14 D HA 0.126 4.765 4.640 -0.001 0.000 0.279 14 D C -1.508 174.905 176.300 0.188 0.000 1.901 14 D CA -0.557 53.491 54.000 0.079 0.000 0.906 14 D CB 0.194 40.933 40.800 -0.101 0.000 2.433 14 D HN 0.077 nan 8.370 nan 0.000 0.538 15 L N 1.852 123.166 121.223 0.151 0.000 2.312 15 L HA 0.481 4.821 4.340 -0.001 0.000 0.281 15 L C -1.589 175.444 176.870 0.271 0.000 1.070 15 L CA -1.646 53.307 54.840 0.188 0.000 0.805 15 L CB 1.051 43.193 42.059 0.139 0.000 1.174 15 L HN 0.219 nan 8.230 nan 0.000 0.434 16 P HA -0.171 nan 4.420 nan 0.000 0.217 16 P C -0.669 176.745 177.300 0.190 0.000 1.148 16 P CA 1.347 64.526 63.100 0.131 0.000 0.828 16 P CB 0.095 31.748 31.700 -0.079 0.000 0.783 17 K N -4.282 116.247 120.400 0.215 0.000 2.701 17 K HA 0.254 4.573 4.320 -0.001 0.000 0.157 17 K C -0.644 176.069 176.600 0.188 0.000 1.677 17 K CA -0.691 55.708 56.287 0.188 0.000 0.619 17 K CB -0.982 31.618 32.500 0.166 0.000 1.295 17 K HN -0.280 nan 8.250 nan 0.000 0.352 18 R N -0.178 120.425 120.500 0.172 0.000 3.305 18 R HA -0.163 4.176 4.340 -0.001 0.000 0.268 18 R C -1.117 175.279 176.300 0.162 0.000 1.087 18 R CA 0.606 56.785 56.100 0.131 0.000 0.725 18 R CB -2.566 27.784 30.300 0.083 0.000 1.233 18 R HN 0.653 nan 8.270 nan 0.000 0.416 19 Y N -0.605 119.736 120.300 0.068 0.000 2.518 19 Y HA 0.256 4.805 4.550 -0.002 0.000 0.332 19 Y C 1.679 177.619 175.900 0.067 0.000 1.276 19 Y CA -0.364 57.779 58.100 0.071 0.000 1.418 19 Y CB 0.893 39.402 38.460 0.082 0.000 1.527 19 Y HN 0.084 nan 8.280 nan 0.000 0.549 20 Q N 0.621 120.488 119.800 0.112 0.000 2.376 20 Q HA 0.212 4.551 4.340 -0.001 0.000 0.206 20 Q C 0.603 176.721 176.000 0.197 0.000 0.921 20 Q CA 0.631 56.497 55.803 0.105 0.000 0.911 20 Q CB 0.450 29.202 28.738 0.023 0.000 1.032 20 Q HN 0.893 nan 8.270 nan 0.000 0.510 21 G N 1.268 110.268 108.800 0.334 0.000 2.372 21 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.290 21 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.290 21 G C 0.099 175.098 174.900 0.165 0.000 0.965 21 G CA 0.561 45.797 45.100 0.226 0.000 1.263 21 G HN 0.222 nan 8.290 nan 0.000 0.498 22 S N 0.108 115.919 115.700 0.185 0.000 3.593 22 S HA 0.206 4.675 4.470 -0.001 0.000 0.224 22 S C 2.234 176.898 174.600 0.108 0.000 1.333 22 S CA 0.937 59.220 58.200 0.139 0.000 1.164 22 S CB -0.368 62.929 63.200 0.162 0.000 1.281 22 S HN 1.145 nan 8.310 nan 0.000 0.457 23 T N -0.064 114.544 114.554 0.090 0.000 2.977 23 T HA -0.033 4.317 4.350 -0.001 0.000 0.271 23 T C 1.147 175.879 174.700 0.054 0.000 1.105 23 T CA 0.877 63.020 62.100 0.071 0.000 1.116 23 T CB -0.269 68.635 68.868 0.061 0.000 0.878 23 T HN 0.358 nan 8.240 nan 0.000 0.509 24 K N 2.187 122.613 120.400 0.043 0.000 2.773 24 K HA 0.182 4.501 4.320 -0.001 0.000 0.222 24 K C 0.555 177.144 176.600 -0.018 0.000 0.985 24 K CA -0.137 56.163 56.287 0.021 0.000 1.126 24 K CB -0.371 32.137 32.500 0.013 0.000 0.919 24 K HN 0.190 nan 8.250 nan 0.000 0.487 25 S N 1.048 116.734 115.700 -0.022 0.000 2.465 25 S HA -0.002 4.467 4.470 -0.001 0.000 0.307 25 S C 1.546 176.018 174.600 -0.213 0.000 1.187 25 S CA -0.602 57.525 58.200 -0.122 0.000 1.141 25 S CB 0.004 63.222 63.200 0.031 0.000 1.108 25 S HN 0.252 nan 8.310 nan 0.000 0.525 26 V N 4.596 124.218 119.914 -0.487 0.000 2.453 26 V HA -0.246 3.874 4.120 -0.001 0.000 0.252 26 V C 1.708 177.721 176.094 -0.136 0.000 1.068 26 V CA 1.776 63.837 62.300 -0.398 0.000 1.070 26 V CB -1.651 29.668 31.823 -0.840 0.000 0.664 26 V HN 0.980 nan 8.190 nan 0.000 0.461 27 W N 0.426 121.818 121.300 0.153 0.000 2.335 27 W HA -0.100 4.559 4.660 -0.002 0.000 0.311 27 W C 2.767 179.383 176.519 0.161 0.000 1.213 27 W CA 1.171 58.607 57.345 0.151 0.000 1.274 27 W CB -1.085 28.446 29.460 0.119 0.000 1.148 27 W HN 0.161 nan 8.180 nan 0.000 0.498 28 V N 1.130 121.227 119.914 0.304 0.000 2.343 28 V HA -0.317 3.803 4.120 -0.001 0.000 0.247 28 V C 2.098 178.287 176.094 0.159 0.000 1.051 28 V CA 2.724 65.147 62.300 0.205 0.000 1.036 28 V CB -0.479 31.431 31.823 0.144 0.000 0.654 28 V HN 0.330 nan 8.190 nan 0.000 0.451 29 E N -1.227 119.057 120.200 0.139 0.000 2.070 29 E HA -0.276 4.073 4.350 -0.001 0.000 0.197 29 E C 2.033 178.618 176.600 -0.025 0.000 1.004 29 E CA 2.346 58.777 56.400 0.052 0.000 0.805 29 E CB -0.409 29.335 29.700 0.074 0.000 0.744 29 E HN 0.825 nan 8.360 nan 0.000 0.451 30 Y N -0.506 119.838 120.300 0.074 0.000 2.395 30 Y HA -0.045 4.504 4.550 -0.001 0.000 0.293 30 Y C 2.047 178.011 175.900 0.108 0.000 1.123 30 Y CA 0.367 58.513 58.100 0.077 0.000 1.227 30 Y CB 0.151 38.657 38.460 0.078 0.000 1.012 30 Y HN 0.093 nan 8.280 nan 0.000 0.552 31 I N 0.055 120.778 120.570 0.255 0.000 2.179 31 I HA -0.340 3.829 4.170 -0.001 0.000 0.242 31 I C 2.550 178.735 176.117 0.113 0.000 1.088 31 I CA 1.538 62.948 61.300 0.183 0.000 1.357 31 I CB -0.432 37.680 38.000 0.186 0.000 1.051 31 I HN 0.204 nan 8.210 nan 0.000 0.409 32 Q N 0.012 119.862 119.800 0.082 0.000 2.096 32 Q HA -0.264 4.075 4.340 -0.001 0.000 0.204 32 Q C 2.247 178.267 176.000 0.033 0.000 0.982 32 Q CA 1.912 57.740 55.803 0.041 0.000 0.850 32 Q CB -0.264 28.488 28.738 0.023 0.000 0.901 32 Q HN 0.442 nan 8.270 nan 0.000 0.422 33 L N 0.123 121.360 121.223 0.023 0.000 2.017 33 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 33 L C 2.143 179.103 176.870 0.151 0.000 1.073 33 L CA 2.231 57.115 54.840 0.074 0.000 0.745 33 L CB -0.753 41.246 42.059 -0.099 0.000 0.894 33 L HN 0.269 nan 8.230 nan 0.000 0.432 34 A N -0.700 122.186 122.820 0.110 0.000 1.930 34 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 34 A C 2.437 180.067 177.584 0.076 0.000 1.175 34 A CA 1.512 53.614 52.037 0.109 0.000 0.627 34 A CB -1.098 17.967 19.000 0.108 0.000 0.815 34 A HN 0.560 nan 8.150 nan 0.000 0.443 35 A N -1.108 121.744 122.820 0.053 0.000 1.933 35 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 35 A C 2.122 179.685 177.584 -0.035 0.000 1.175 35 A CA 2.045 54.091 52.037 0.016 0.000 0.628 35 A CB -0.433 18.574 19.000 0.013 0.000 0.814 35 A HN 0.491 nan 8.150 nan 0.000 0.444 36 Q N -2.045 117.712 119.800 -0.072 0.000 2.137 36 Q HA -0.017 4.322 4.340 -0.001 0.000 0.198 36 Q C 1.082 176.835 176.000 -0.413 0.000 0.960 36 Q CA 1.537 57.182 55.803 -0.262 0.000 0.847 36 Q CB -0.189 28.334 28.738 -0.359 0.000 0.915 36 Q HN 0.817 nan 8.270 nan 0.000 0.448 37 Y N -0.543 119.727 120.300 -0.051 0.000 2.444 37 Y HA 0.291 4.840 4.550 -0.002 0.000 0.249 37 Y C -0.211 175.653 175.900 -0.059 0.000 1.134 37 Y CA -0.369 57.691 58.100 -0.067 0.000 1.261 37 Y CB 0.529 38.933 38.460 -0.093 0.000 1.143 37 Y HN -0.178 nan 8.280 nan 0.000 0.523 38 K N 1.522 121.966 120.400 0.073 0.000 3.777 38 K HA -0.189 4.130 4.320 -0.001 0.000 0.276 38 K C -2.761 173.859 176.600 0.033 0.000 0.877 38 K CA -0.015 56.295 56.287 0.039 0.000 0.724 38 K CB -1.005 31.502 32.500 0.010 0.000 1.589 38 K HN 0.281 nan 8.250 nan 0.000 0.444 39 P HA 0.096 nan 4.420 nan 0.000 0.281 39 P C -0.149 177.149 177.300 -0.003 0.000 1.281 39 P CA -0.835 62.262 63.100 -0.005 0.000 0.811 39 P CB 0.683 32.368 31.700 -0.025 0.000 1.154 40 L N 1.703 122.912 121.223 -0.023 0.000 2.654 40 L HA 0.037 4.376 4.340 -0.001 0.000 0.271 40 L C 0.455 177.335 176.870 0.017 0.000 1.169 40 L CA 0.116 54.951 54.840 -0.009 0.000 0.947 40 L CB -0.674 41.367 42.059 -0.029 0.000 1.232 40 L HN 0.296 nan 8.230 nan 0.000 0.486 41 N N 5.240 123.958 118.700 0.029 0.000 2.469 41 N HA 0.110 4.849 4.740 -0.001 0.000 0.239 41 N C -0.008 175.537 175.510 0.057 0.000 1.053 41 N CA -0.374 52.703 53.050 0.044 0.000 0.937 41 N CB 1.083 39.586 38.487 0.027 0.000 1.163 41 N HN 0.549 nan 8.380 nan 0.000 0.509 42 L N 2.760 124.059 121.223 0.128 0.000 2.728 42 L HA 0.391 4.730 4.340 -0.001 0.000 0.235 42 L C 1.518 178.518 176.870 0.217 0.000 1.197 42 L CA 0.088 55.049 54.840 0.202 0.000 0.992 42 L CB 0.109 42.364 42.059 0.327 0.000 1.263 42 L HN 0.670 nan 8.230 nan 0.000 0.484 43 G N -2.200 106.670 108.800 0.117 0.000 3.735 43 G HA2 0.057 4.016 3.960 -0.001 0.000 0.283 43 G HA3 0.057 4.016 3.960 -0.001 0.000 0.283 43 G C 0.982 175.890 174.900 0.013 0.000 1.007 43 G CA -0.148 45.016 45.100 0.107 0.000 0.821 43 G HN 0.261 nan 8.290 nan 0.000 0.505 44 Q N 0.395 120.083 119.800 -0.186 0.000 2.049 44 Q HA 0.102 4.441 4.340 -0.001 0.000 0.198 44 Q C 1.817 177.524 176.000 -0.488 0.000 0.971 44 Q CA 1.220 56.697 55.803 -0.544 0.000 0.833 44 Q CB 0.120 28.062 28.738 -1.326 0.000 0.896 44 Q HN 0.614 nan 8.270 nan 0.000 0.434 45 G N 1.096 109.725 108.800 -0.285 0.000 2.134 45 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.209 45 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.209 45 G C -0.115 174.768 174.900 -0.027 0.000 0.993 45 G CA 0.306 45.465 45.100 0.098 0.000 0.669 45 G HN 0.324 nan 8.290 nan 0.000 0.519 46 F N -2.148 117.677 119.950 -0.209 0.000 2.686 46 F HA 0.847 5.373 4.527 -0.002 0.000 0.311 46 F C -2.766 172.666 175.800 -0.613 0.000 1.128 46 F CA -3.106 54.671 58.000 -0.372 0.000 0.946 46 F CB 0.488 39.348 39.000 -0.233 0.000 1.336 46 F HN -0.032 nan 8.300 nan 0.000 0.457 47 P HA 0.143 nan 4.420 nan 0.000 0.271 47 P C -0.434 176.565 177.300 -0.501 0.000 1.218 47 P CA 0.016 62.400 63.100 -1.195 0.000 0.780 47 P CB 0.949 31.499 31.700 -1.917 0.000 0.901 48 D N 0.834 121.020 120.400 -0.356 0.000 2.358 48 D HA 0.056 4.695 4.640 -0.001 0.000 0.224 48 D C 0.227 176.496 176.300 -0.052 0.000 1.123 48 D CA -0.181 53.758 54.000 -0.102 0.000 0.833 48 D CB -0.770 40.028 40.800 -0.004 0.000 0.946 48 D HN 0.413 nan 8.370 nan 0.000 0.505 49 Y N -2.193 117.947 120.300 -0.268 0.000 2.805 49 Y HA 0.611 5.160 4.550 -0.001 0.000 0.323 49 Y C -0.395 175.292 175.900 -0.356 0.000 1.279 49 Y CA -1.849 56.081 58.100 -0.284 0.000 1.103 49 Y CB 0.194 38.584 38.460 -0.116 0.000 1.324 49 Y HN -0.250 nan 8.280 nan 0.000 0.498 50 H N 0.611 119.718 119.070 0.062 0.000 2.652 50 H HA 0.609 5.164 4.556 -0.001 0.000 0.349 50 H C 0.039 175.296 175.328 -0.118 0.000 1.099 50 H CA 0.248 56.261 56.048 -0.057 0.000 1.417 50 H CB 1.082 30.843 29.762 -0.002 0.000 1.457 50 H HN 0.913 nan 8.280 nan 0.000 0.568 51 A N 4.000 126.767 122.820 -0.089 0.000 2.327 51 A HA 0.283 4.602 4.320 -0.001 0.000 0.255 51 A C -2.043 175.394 177.584 -0.245 0.000 1.099 51 A CA -1.419 50.496 52.037 -0.204 0.000 0.801 51 A CB -0.385 18.427 19.000 -0.312 0.000 1.062 51 A HN 0.561 nan 8.150 nan 0.000 0.496 52 P HA 0.058 nan 4.420 nan 0.000 0.262 52 P C 0.334 177.367 177.300 -0.444 0.000 1.182 52 P CA 0.146 62.944 63.100 -0.503 0.000 0.761 52 P CB 0.502 31.647 31.700 -0.924 0.000 0.795 53 K N 4.183 124.451 120.400 -0.220 0.000 2.152 53 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 53 K C 1.713 178.246 176.600 -0.113 0.000 1.048 53 K CA 1.708 57.917 56.287 -0.131 0.000 0.933 53 K CB -1.067 31.405 32.500 -0.047 0.000 0.721 53 K HN 0.566 nan 8.250 nan 0.000 0.447 54 Y N -1.811 118.437 120.300 -0.087 0.000 2.224 54 Y HA 0.052 4.601 4.550 -0.002 0.000 0.289 54 Y C 1.942 177.794 175.900 -0.079 0.000 1.146 54 Y CA 0.836 58.890 58.100 -0.076 0.000 1.182 54 Y CB -1.079 37.331 38.460 -0.084 0.000 0.983 54 Y HN 0.003 nan 8.280 nan 0.000 0.524 55 A N 1.850 124.308 122.820 -0.602 0.000 1.855 55 A HA -0.084 4.235 4.320 -0.001 0.000 0.215 55 A C 2.308 179.885 177.584 -0.012 0.000 1.191 55 A CA 1.876 53.679 52.037 -0.390 0.000 0.613 55 A CB -1.218 17.327 19.000 -0.759 0.000 0.829 55 A HN 0.552 nan 8.150 nan 0.000 0.442 56 L N -0.237 120.945 121.223 -0.069 0.000 2.043 56 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 56 L C 2.295 179.213 176.870 0.081 0.000 1.075 56 L CA 1.952 56.847 54.840 0.092 0.000 0.752 56 L CB -0.819 41.239 42.059 -0.001 0.000 0.891 56 L HN 0.515 nan 8.230 nan 0.000 0.432 57 N N -0.216 118.500 118.700 0.027 0.000 2.244 57 N HA -0.134 4.606 4.740 -0.001 0.000 0.183 57 N C 1.931 177.465 175.510 0.039 0.000 1.016 57 N CA 0.817 53.884 53.050 0.029 0.000 0.866 57 N CB -0.159 38.344 38.487 0.026 0.000 0.980 57 N HN 0.336 nan 8.380 nan 0.000 0.430 58 A N 1.447 124.305 122.820 0.064 0.000 1.933 58 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 58 A C 2.117 179.707 177.584 0.011 0.000 1.175 58 A CA 0.846 52.916 52.037 0.055 0.000 0.628 58 A CB -0.576 18.476 19.000 0.086 0.000 0.814 58 A HN 0.269 nan 8.150 nan 0.000 0.444 59 L N -0.867 120.367 121.223 0.018 0.000 2.044 59 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 59 L C 2.936 179.756 176.870 -0.084 0.000 1.075 59 L CA 1.395 56.163 54.840 -0.120 0.000 0.747 59 L CB -0.564 41.379 42.059 -0.193 0.000 0.903 59 L HN 0.438 nan 8.230 nan 0.000 0.435 60 A N -0.116 122.687 122.820 -0.028 0.000 1.908 60 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 60 A C 2.392 179.958 177.584 -0.031 0.000 1.181 60 A CA 1.801 53.821 52.037 -0.028 0.000 0.627 60 A CB -0.730 18.264 19.000 -0.010 0.000 0.818 60 A HN 0.544 nan 8.150 nan 0.000 0.445 61 A N -0.437 122.371 122.820 -0.020 0.000 1.969 61 A HA 0.239 4.558 4.320 -0.001 0.000 0.218 61 A C 2.434 180.001 177.584 -0.028 0.000 1.169 61 A CA 1.812 53.839 52.037 -0.016 0.000 0.635 61 A CB -0.805 18.194 19.000 -0.002 0.000 0.810 61 A HN 1.005 nan 8.150 nan 0.000 0.445 62 A N -0.122 122.670 122.820 -0.047 0.000 1.930 62 A HA 0.238 4.557 4.320 -0.001 0.000 0.217 62 A C 2.458 180.000 177.584 -0.069 0.000 1.175 62 A CA 1.752 53.751 52.037 -0.064 0.000 0.627 62 A CB -0.875 18.063 19.000 -0.104 0.000 0.815 62 A HN 0.965 nan 8.150 nan 0.000 0.443 63 A N 0.085 122.859 122.820 -0.077 0.000 1.933 63 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 63 A C 1.589 179.143 177.584 -0.050 0.000 1.175 63 A CA 1.541 53.535 52.037 -0.071 0.000 0.628 63 A CB -0.401 18.556 19.000 -0.072 0.000 0.814 63 A HN 0.491 nan 8.150 nan 0.000 0.444 64 N N 0.200 118.876 118.700 -0.039 0.000 2.276 64 N HA 0.066 4.806 4.740 -0.001 0.000 0.212 64 N C 0.177 175.673 175.510 -0.023 0.000 1.127 64 N CA 0.220 53.253 53.050 -0.028 0.000 0.834 64 N CB 0.152 38.625 38.487 -0.023 0.000 1.014 64 N HN 0.338 nan 8.380 nan 0.000 0.491 65 S N 2.037 117.722 115.700 -0.025 0.000 2.563 65 S HA 0.088 4.557 4.470 -0.001 0.000 0.284 65 S C -0.931 173.661 174.600 -0.012 0.000 1.331 65 S CA -0.849 57.342 58.200 -0.016 0.000 1.047 65 S CB 0.854 64.045 63.200 -0.016 0.000 0.859 65 S HN 0.181 nan 8.310 nan 0.000 0.514 66 P HA 0.073 nan 4.420 nan 0.000 0.236 66 P C -0.217 177.082 177.300 -0.002 0.000 1.177 66 P CA 0.244 63.341 63.100 -0.005 0.000 0.773 66 P CB -0.088 31.611 31.700 -0.002 0.000 0.878 67 D N 1.658 122.058 120.400 0.001 0.000 2.316 67 D HA 0.090 4.730 4.640 -0.001 0.000 0.245 67 D C -1.292 175.008 176.300 -0.000 0.000 1.171 67 D CA -2.526 51.477 54.000 0.006 0.000 0.856 67 D CB 1.253 42.063 40.800 0.016 0.000 1.090 67 D HN -0.013 nan 8.370 nan 0.000 0.476 68 P HA -0.117 nan 4.420 nan 0.000 0.220 68 P C 1.300 178.595 177.300 -0.008 0.000 1.148 68 P CA 0.293 63.388 63.100 -0.009 0.000 0.803 68 P CB 0.441 32.137 31.700 -0.007 0.000 0.782 69 L N -0.411 120.816 121.223 0.007 0.000 2.610 69 L HA 0.110 4.449 4.340 -0.001 0.000 0.232 69 L C 2.474 179.354 176.870 0.018 0.000 1.149 69 L CA 0.621 55.472 54.840 0.018 0.000 0.872 69 L CB -1.703 40.379 42.059 0.039 0.000 0.992 69 L HN -0.070 nan 8.230 nan 0.000 0.447 70 A N -0.511 122.311 122.820 0.003 0.000 2.067 70 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 70 A C 1.524 179.078 177.584 -0.050 0.000 1.158 70 A CA 1.416 53.446 52.037 -0.012 0.000 0.661 70 A CB -0.476 18.514 19.000 -0.017 0.000 0.801 70 A HN 0.526 nan 8.150 nan 0.000 0.452 71 N N -0.718 117.951 118.700 -0.052 0.000 2.291 71 N HA 0.145 4.884 4.740 -0.001 0.000 0.244 71 N C -0.440 175.016 175.510 -0.091 0.000 1.216 71 N CA -0.143 52.861 53.050 -0.078 0.000 0.879 71 N CB 0.613 39.052 38.487 -0.079 0.000 1.167 71 N HN 0.278 nan 8.380 nan 0.000 0.515 72 Q N -0.264 119.496 119.800 -0.068 0.000 2.333 72 Q HA 0.303 4.642 4.340 -0.001 0.000 0.266 72 Q C -0.507 175.482 176.000 -0.019 0.000 1.053 72 Q CA -0.749 54.993 55.803 -0.101 0.000 0.890 72 Q CB 0.514 29.219 28.738 -0.055 0.000 1.337 72 Q HN 0.178 nan 8.270 nan 0.000 0.474 73 Y N 0.585 120.911 120.300 0.044 0.000 2.969 73 Y HA -0.041 4.509 4.550 -0.000 0.000 0.339 73 Y C 1.172 177.118 175.900 0.076 0.000 1.272 73 Y CA 0.906 59.049 58.100 0.071 0.000 1.577 73 Y CB -0.088 38.438 38.460 0.109 0.000 1.234 73 Y HN 0.361 nan 8.280 nan 0.000 0.590 74 T N 2.638 117.345 114.554 0.255 0.000 2.938 74 T HA 0.348 4.697 4.350 -0.001 0.000 0.285 74 T C 1.304 176.082 174.700 0.131 0.000 1.028 74 T CA -0.546 61.680 62.100 0.210 0.000 1.005 74 T CB 1.077 70.113 68.868 0.280 0.000 1.157 74 T HN 0.788 nan 8.240 nan 0.000 0.550 75 R N 0.549 121.109 120.500 0.100 0.000 2.401 75 R HA -0.190 4.149 4.340 -0.001 0.000 0.210 75 R C 1.434 177.666 176.300 -0.114 0.000 1.054 75 R CA 3.252 59.359 56.100 0.012 0.000 0.789 75 R CB -1.086 29.227 30.300 0.023 0.000 0.869 75 R HN 0.893 nan 8.270 nan 0.000 0.406 76 G N -3.475 105.233 108.800 -0.154 0.000 4.460 76 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.182 76 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.182 76 G C 0.589 175.496 174.900 0.011 0.000 1.512 76 G CA 0.097 44.958 45.100 -0.397 0.000 0.856 76 G HN 0.251 nan 8.290 nan 0.000 0.289 77 F N 2.742 122.677 119.950 -0.026 0.000 2.748 77 F HA 0.504 5.030 4.527 -0.002 0.000 0.299 77 F C 1.523 177.306 175.800 -0.028 0.000 1.154 77 F CA 0.499 58.476 58.000 -0.039 0.000 1.446 77 F CB 0.271 39.266 39.000 -0.009 0.000 1.112 77 F HN 0.704 nan 8.300 nan 0.000 0.584 78 G N -0.870 108.042 108.800 0.187 0.000 2.249 78 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.252 78 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.252 78 G C -1.082 173.920 174.900 0.169 0.000 1.697 78 G CA -1.066 44.137 45.100 0.172 0.000 0.916 78 G HN 0.201 nan 8.290 nan 0.000 0.725 79 H N 3.857 122.983 119.070 0.093 0.000 3.125 79 H HA 0.045 4.600 4.556 -0.002 0.000 0.310 79 H C -1.280 174.090 175.328 0.069 0.000 0.980 79 H CA -0.168 55.926 56.048 0.077 0.000 1.422 79 H CB 1.342 31.155 29.762 0.086 0.000 1.432 79 H HN 0.181 nan 8.280 nan 0.000 0.577 80 P HA -0.184 nan 4.420 nan 0.000 0.215 80 P C 1.595 178.782 177.300 -0.189 0.000 1.157 80 P CA 1.418 64.400 63.100 -0.197 0.000 0.874 80 P CB 0.035 31.613 31.700 -0.204 0.000 0.790 81 R N -0.618 119.673 120.500 -0.348 0.000 2.105 81 R HA -0.127 4.212 4.340 -0.001 0.000 0.239 81 R C 2.252 178.585 176.300 0.055 0.000 1.135 81 R CA 1.117 57.163 56.100 -0.089 0.000 0.967 81 R CB -0.914 29.389 30.300 0.005 0.000 0.861 81 R HN 0.195 nan 8.270 nan 0.000 0.442 82 L N 0.401 121.708 121.223 0.139 0.000 2.044 82 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 82 L C 2.264 179.158 176.870 0.041 0.000 1.075 82 L CA 1.131 56.078 54.840 0.178 0.000 0.747 82 L CB -0.097 42.130 42.059 0.279 0.000 0.903 82 L HN 0.105 nan 8.230 nan 0.000 0.435 83 V N -3.007 116.924 119.914 0.028 0.000 2.515 83 V HA -0.194 3.926 4.120 -0.001 0.000 0.250 83 V C 2.382 178.443 176.094 -0.056 0.000 1.058 83 V CA 1.159 63.447 62.300 -0.019 0.000 1.064 83 V CB -0.915 30.921 31.823 0.023 0.000 0.675 83 V HN 0.484 nan 8.190 nan 0.000 0.461 84 Q N 1.233 121.010 119.800 -0.038 0.000 2.020 84 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 84 Q C 2.559 178.519 176.000 -0.067 0.000 0.982 84 Q CA 2.372 58.149 55.803 -0.043 0.000 0.838 84 Q CB -0.838 27.883 28.738 -0.028 0.000 0.899 84 Q HN 0.739 nan 8.270 nan 0.000 0.423 85 A N 1.081 123.868 122.820 -0.056 0.000 1.902 85 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 85 A C 2.161 179.581 177.584 -0.273 0.000 1.181 85 A CA 1.086 53.075 52.037 -0.079 0.000 0.623 85 A CB -0.519 18.514 19.000 0.055 0.000 0.818 85 A HN 0.252 nan 8.150 nan 0.000 0.443 86 L N -0.314 120.677 121.223 -0.387 0.000 2.056 86 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 86 L C 2.879 179.588 176.870 -0.269 0.000 1.078 86 L CA 2.146 56.658 54.840 -0.547 0.000 0.749 86 L CB -1.449 40.245 42.059 -0.608 0.000 0.901 86 L HN 0.572 nan 8.230 nan 0.000 0.433 87 S N -0.155 115.438 115.700 -0.179 0.000 2.370 87 S HA -0.228 4.241 4.470 -0.001 0.000 0.226 87 S C 2.031 176.556 174.600 -0.126 0.000 1.033 87 S CA 1.410 59.539 58.200 -0.119 0.000 1.011 87 S CB 0.019 63.175 63.200 -0.074 0.000 0.852 87 S HN 0.329 nan 8.310 nan 0.000 0.457 88 K N 0.012 120.335 120.400 -0.128 0.000 2.057 88 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 88 K C 2.092 178.608 176.600 -0.140 0.000 1.049 88 K CA 1.502 57.725 56.287 -0.106 0.000 0.931 88 K CB -0.347 32.110 32.500 -0.072 0.000 0.714 88 K HN 0.378 nan 8.250 nan 0.000 0.440 89 L N -0.182 120.900 121.223 -0.235 0.000 2.007 89 L HA -0.144 4.196 4.340 -0.001 0.000 0.205 89 L C 1.862 178.505 176.870 -0.380 0.000 1.073 89 L CA 1.734 56.380 54.840 -0.324 0.000 0.744 89 L CB -0.599 41.138 42.059 -0.538 0.000 0.898 89 L HN 0.111 nan 8.230 nan 0.000 0.435 90 Y N -0.476 119.650 120.300 -0.290 0.000 2.439 90 Y HA -0.065 4.485 4.550 0.000 0.000 0.292 90 Y C 2.755 178.490 175.900 -0.274 0.000 1.130 90 Y CA 1.189 59.084 58.100 -0.340 0.000 1.254 90 Y CB -0.719 37.323 38.460 -0.697 0.000 1.000 90 Y HN 0.208 nan 8.280 nan 0.000 0.554 91 S N -0.408 115.225 115.700 -0.112 0.000 2.383 91 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 91 S C 1.945 176.487 174.600 -0.097 0.000 1.030 91 S CA 1.218 59.348 58.200 -0.117 0.000 1.002 91 S CB -0.137 63.001 63.200 -0.103 0.000 0.829 91 S HN 0.442 nan 8.310 nan 0.000 0.467 92 Q N 0.195 119.945 119.800 -0.084 0.000 2.187 92 Q HA 0.175 4.514 4.340 -0.001 0.000 0.199 92 Q C 1.985 177.964 176.000 -0.034 0.000 0.957 92 Q CA 0.632 56.401 55.803 -0.056 0.000 0.857 92 Q CB -0.491 28.220 28.738 -0.045 0.000 0.929 92 Q HN 0.378 nan 8.270 nan 0.000 0.453 93 L N -0.009 121.195 121.223 -0.031 0.000 2.217 93 L HA -0.083 4.256 4.340 -0.001 0.000 0.211 93 L C 1.983 178.888 176.870 0.059 0.000 1.107 93 L CA 1.115 55.972 54.840 0.028 0.000 0.783 93 L CB -0.440 41.648 42.059 0.048 0.000 0.919 93 L HN 0.138 nan 8.230 nan 0.000 0.442 94 V N -5.682 114.246 119.914 0.024 0.000 3.380 94 V HA 0.336 4.455 4.120 -0.001 0.000 0.307 94 V C 0.391 176.441 176.094 -0.074 0.000 1.434 94 V CA -0.162 62.148 62.300 0.016 0.000 1.075 94 V CB -0.115 31.741 31.823 0.055 0.000 0.954 94 V HN 0.312 nan 8.190 nan 0.000 0.444 95 D N 1.293 121.647 120.400 -0.077 0.000 2.697 95 D HA -0.223 4.416 4.640 -0.001 0.000 0.238 95 D C 0.056 176.262 176.300 -0.157 0.000 1.152 95 D CA 1.347 55.291 54.000 -0.093 0.000 0.666 95 D CB -0.741 40.023 40.800 -0.061 0.000 1.037 95 D HN 0.856 nan 8.370 nan 0.000 0.423 96 R N -0.146 120.228 120.500 -0.210 0.000 2.561 96 R HA 0.385 4.724 4.340 -0.001 0.000 0.266 96 R C -0.658 175.494 176.300 -0.246 0.000 1.091 96 R CA -0.375 55.544 56.100 -0.302 0.000 0.927 96 R CB 1.066 31.017 30.300 -0.581 0.000 1.240 96 R HN 0.135 nan 8.270 nan 0.000 0.449 97 T N 2.648 117.090 114.554 -0.187 0.000 2.743 97 T HA 0.323 4.672 4.350 -0.001 0.000 0.290 97 T C 0.532 175.168 174.700 -0.108 0.000 0.908 97 T CA -0.366 61.660 62.100 -0.124 0.000 1.092 97 T CB -0.193 68.627 68.868 -0.080 0.000 0.882 97 T HN 0.362 nan 8.240 nan 0.000 0.531 98 I N 4.420 124.939 120.570 -0.086 0.000 2.352 98 I HA 0.170 4.339 4.170 -0.001 0.000 0.290 98 I C 0.989 177.123 176.117 0.028 0.000 1.036 98 I CA -0.723 60.582 61.300 0.008 0.000 1.336 98 I CB 0.602 38.610 38.000 0.014 0.000 1.407 98 I HN 0.644 nan 8.210 nan 0.000 0.497 99 N N 9.600 128.342 118.700 0.070 0.000 2.427 99 N HA 0.050 4.789 4.740 -0.001 0.000 0.269 99 N C -1.615 173.924 175.510 0.048 0.000 1.235 99 N CA -1.312 51.770 53.050 0.054 0.000 0.934 99 N CB 1.224 39.753 38.487 0.070 0.000 1.121 99 N HN 0.325 nan 8.380 nan 0.000 0.480 100 P HA -0.086 nan 4.420 nan 0.000 0.221 100 P C 1.262 178.586 177.300 0.040 0.000 1.150 100 P CA 1.054 64.163 63.100 0.015 0.000 0.800 100 P CB 0.330 32.028 31.700 -0.005 0.000 0.787 101 M N -0.935 118.697 119.600 0.053 0.000 2.394 101 M HA 0.043 4.522 4.480 -0.001 0.000 0.266 101 M C 1.780 178.139 176.300 0.098 0.000 1.098 101 M CA 1.816 57.167 55.300 0.085 0.000 1.149 101 M CB -1.728 30.919 32.600 0.078 0.000 1.369 101 M HN 0.084 nan 8.290 nan 0.000 0.450 102 T N -3.439 111.158 114.554 0.071 0.000 2.985 102 T HA 0.214 4.564 4.350 -0.001 0.000 0.254 102 T C 0.977 175.694 174.700 0.028 0.000 1.021 102 T CA -0.014 62.116 62.100 0.050 0.000 0.957 102 T CB 0.186 69.089 68.868 0.059 0.000 1.047 102 T HN 0.363 nan 8.240 nan 0.000 0.511 103 E N 0.867 121.103 120.200 0.060 0.000 2.734 103 E HA 0.418 4.768 4.350 -0.001 0.000 0.211 103 E C -0.930 175.728 176.600 0.098 0.000 0.991 103 E CA -0.199 56.254 56.400 0.089 0.000 1.065 103 E CB 1.507 31.325 29.700 0.197 0.000 1.047 103 E HN 0.273 nan 8.360 nan 0.000 0.470 104 V N 1.674 121.619 119.914 0.052 0.000 2.851 104 V HA 0.393 4.512 4.120 -0.001 0.000 0.307 104 V C -1.362 174.744 176.094 0.020 0.000 1.129 104 V CA -1.009 61.327 62.300 0.060 0.000 0.932 104 V CB 2.487 34.332 31.823 0.036 0.000 1.024 104 V HN 0.089 nan 8.190 nan 0.000 0.426 105 L N 4.963 126.205 121.223 0.031 0.000 2.482 105 L HA 0.747 5.086 4.340 -0.001 0.000 0.269 105 L C -0.903 175.999 176.870 0.053 0.000 0.967 105 L CA -0.224 54.595 54.840 -0.035 0.000 0.851 105 L CB 1.886 43.837 42.059 -0.180 0.000 1.242 105 L HN 0.522 nan 8.230 nan 0.000 0.404 106 V N 5.084 125.043 119.914 0.076 0.000 2.607 106 V HA 0.824 4.943 4.120 -0.001 0.000 0.289 106 V C 0.092 176.213 176.094 0.046 0.000 1.053 106 V CA 0.722 63.133 62.300 0.185 0.000 0.996 106 V CB 1.622 33.598 31.823 0.255 0.000 0.995 106 V HN 1.067 nan 8.190 nan 0.000 0.476 107 T N 2.418 117.058 114.554 0.143 0.000 2.865 107 T HA 0.510 4.859 4.350 -0.001 0.000 0.294 107 T C -0.636 174.188 174.700 0.207 0.000 1.119 107 T CA -0.750 61.452 62.100 0.170 0.000 1.007 107 T CB 1.405 70.349 68.868 0.128 0.000 1.225 107 T HN 0.458 nan 8.240 nan 0.000 0.515 108 V N 2.416 122.467 119.914 0.228 0.000 2.359 108 V HA 0.513 4.632 4.120 -0.001 0.000 0.248 108 V C 1.458 177.642 176.094 0.150 0.000 1.091 108 V CA 0.891 63.294 62.300 0.172 0.000 1.103 108 V CB -1.171 30.740 31.823 0.147 0.000 1.176 108 V HN 1.517 nan 8.190 nan 0.000 0.488 109 G N 4.390 113.260 108.800 0.116 0.000 2.860 109 G HA2 0.061 4.020 3.960 -0.001 0.000 0.553 109 G HA3 0.061 4.020 3.960 -0.001 0.000 0.553 109 G C 0.787 175.696 174.900 0.015 0.000 1.439 109 G CA -0.137 45.000 45.100 0.062 0.000 0.879 109 G HN 1.270 nan 8.290 nan 0.000 0.545 110 A N -0.611 122.156 122.820 -0.087 0.000 2.024 110 A HA 0.025 4.344 4.320 -0.001 0.000 0.220 110 A C 2.022 179.619 177.584 0.020 0.000 1.164 110 A CA 2.549 54.507 52.037 -0.132 0.000 0.643 110 A CB -0.437 18.408 19.000 -0.257 0.000 0.806 110 A HN 1.335 nan 8.150 nan 0.000 0.451 111 Y N 0.074 120.384 120.300 0.018 0.000 2.145 111 Y HA -0.200 4.349 4.550 -0.001 0.000 0.286 111 Y C 2.531 178.524 175.900 0.156 0.000 1.145 111 Y CA 2.253 60.434 58.100 0.134 0.000 1.148 111 Y CB 0.006 38.559 38.460 0.155 0.000 0.981 111 Y HN 0.423 nan 8.280 nan 0.000 0.507 112 E N -0.185 120.211 120.200 0.326 0.000 2.208 112 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 112 E C 2.199 178.942 176.600 0.238 0.000 0.988 112 E CA 0.764 57.342 56.400 0.297 0.000 0.828 112 E CB -0.090 29.767 29.700 0.262 0.000 0.763 112 E HN 0.527 nan 8.360 nan 0.000 0.478 113 A N 1.352 124.253 122.820 0.134 0.000 1.902 113 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 113 A C 2.128 179.733 177.584 0.034 0.000 1.181 113 A CA 0.895 52.965 52.037 0.055 0.000 0.623 113 A CB -0.459 18.525 19.000 -0.027 0.000 0.818 113 A HN 0.233 nan 8.150 nan 0.000 0.443 114 L N -1.796 119.443 121.223 0.025 0.000 1.994 114 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 114 L C 2.414 179.308 176.870 0.041 0.000 1.071 114 L CA 2.136 56.972 54.840 -0.006 0.000 0.745 114 L CB -1.801 40.251 42.059 -0.013 0.000 0.892 114 L HN 0.602 nan 8.230 nan 0.000 0.431 115 Y N 0.672 120.966 120.300 -0.009 0.000 2.114 115 Y HA -0.299 4.253 4.550 0.002 0.000 0.282 115 Y C 2.457 178.379 175.900 0.037 0.000 1.165 115 Y CA 1.978 60.099 58.100 0.034 0.000 1.148 115 Y CB -0.225 38.299 38.460 0.108 0.000 0.972 115 Y HN 0.168 nan 8.280 nan 0.000 0.504 116 A N -1.657 121.232 122.820 0.115 0.000 1.969 116 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 116 A C 2.309 179.853 177.584 -0.067 0.000 1.169 116 A CA 2.008 54.059 52.037 0.024 0.000 0.635 116 A CB -1.305 17.764 19.000 0.113 0.000 0.810 116 A HN 0.527 nan 8.150 nan 0.000 0.445 117 T N -0.202 114.325 114.554 -0.045 0.000 2.942 117 T HA -0.058 4.291 4.350 -0.001 0.000 0.265 117 T C 1.673 176.348 174.700 -0.042 0.000 1.062 117 T CA 1.567 63.654 62.100 -0.020 0.000 1.139 117 T CB -0.533 68.313 68.868 -0.037 0.000 0.883 117 T HN 0.496 nan 8.240 nan 0.000 0.468 118 I N -0.199 120.301 120.570 -0.117 0.000 2.703 118 I HA 0.273 4.442 4.170 -0.001 0.000 0.259 118 I C 2.355 178.360 176.117 -0.186 0.000 1.151 118 I CA 0.876 62.092 61.300 -0.139 0.000 1.470 118 I CB -1.154 36.756 38.000 -0.150 0.000 1.112 118 I HN 0.064 nan 8.210 nan 0.000 0.437 119 Q N 1.729 121.350 119.800 -0.298 0.000 2.167 119 Q HA 0.086 4.425 4.340 -0.001 0.000 0.202 119 Q C 2.185 178.056 176.000 -0.215 0.000 0.970 119 Q CA 1.855 57.463 55.803 -0.325 0.000 0.855 119 Q CB -0.765 27.639 28.738 -0.556 0.000 0.911 119 Q HN 0.614 nan 8.270 nan 0.000 0.438 120 G N -2.566 106.105 108.800 -0.216 0.000 2.838 120 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.210 120 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.210 120 G C 0.614 175.263 174.900 -0.418 0.000 1.153 120 G CA 0.103 45.027 45.100 -0.293 0.000 0.778 120 G HN 0.431 nan 8.290 nan 0.000 0.539 121 H N -1.899 117.103 119.070 -0.114 0.000 3.233 121 H HA 0.390 4.944 4.556 -0.003 0.000 0.263 121 H C -0.660 174.604 175.328 -0.107 0.000 1.168 121 H CA -0.282 55.703 56.048 -0.105 0.000 1.159 121 H CB 1.765 31.458 29.762 -0.115 0.000 1.593 121 H HN 0.076 nan 8.280 nan 0.000 0.580 122 V N 2.206 122.103 119.914 -0.028 0.000 2.444 122 V HA 0.234 4.354 4.120 -0.001 0.000 0.294 122 V C -0.561 175.492 176.094 -0.070 0.000 1.022 122 V CA -0.807 61.456 62.300 -0.060 0.000 0.850 122 V CB 1.875 33.641 31.823 -0.095 0.000 0.992 122 V HN 0.234 nan 8.190 nan 0.000 0.426 123 D N 2.791 123.156 120.400 -0.059 0.000 2.467 123 D HA 0.304 4.944 4.640 -0.001 0.000 0.245 123 D C 0.808 177.075 176.300 -0.055 0.000 1.038 123 D CA -0.584 53.384 54.000 -0.053 0.000 1.038 123 D CB 1.452 42.228 40.800 -0.039 0.000 1.278 123 D HN 0.482 nan 8.370 nan 0.000 0.564 124 E N 0.476 120.649 120.200 -0.046 0.000 2.233 124 E HA -0.209 4.140 4.350 -0.001 0.000 0.210 124 E C 1.303 177.874 176.600 -0.050 0.000 1.046 124 E CA 1.598 57.972 56.400 -0.043 0.000 0.844 124 E CB -0.327 29.355 29.700 -0.029 0.000 0.741 124 E HN 0.657 nan 8.360 nan 0.000 0.465 125 G N 0.945 109.714 108.800 -0.052 0.000 3.979 125 G HA2 0.043 4.003 3.960 -0.001 0.000 0.287 125 G HA3 0.043 4.003 3.960 -0.001 0.000 0.287 125 G C -0.488 174.368 174.900 -0.074 0.000 1.011 125 G CA -0.480 44.585 45.100 -0.059 0.000 0.818 125 G HN -0.070 nan 8.290 nan 0.000 0.470 126 D N 1.418 121.771 120.400 -0.079 0.000 2.424 126 D HA 0.123 4.763 4.640 -0.001 0.000 0.244 126 D C 0.332 176.554 176.300 -0.130 0.000 1.134 126 D CA 0.304 54.248 54.000 -0.094 0.000 0.881 126 D CB 1.588 42.337 40.800 -0.086 0.000 1.191 126 D HN 0.442 nan 8.370 nan 0.000 0.445 127 E N 1.272 121.381 120.200 -0.152 0.000 2.259 127 E HA 0.317 4.667 4.350 -0.001 0.000 0.281 127 E C -1.311 175.146 176.600 -0.239 0.000 1.027 127 E CA -0.606 55.671 56.400 -0.205 0.000 0.838 127 E CB 0.849 30.415 29.700 -0.224 0.000 1.066 127 E HN 0.037 nan 8.360 nan 0.000 0.401 128 V N 7.119 126.866 119.914 -0.278 0.000 2.443 128 V HA 0.253 4.372 4.120 -0.001 0.000 0.293 128 V C 0.188 176.060 176.094 -0.370 0.000 1.021 128 V CA -0.808 61.311 62.300 -0.301 0.000 0.848 128 V CB 1.075 32.736 31.823 -0.270 0.000 0.998 128 V HN 0.717 nan 8.190 nan 0.000 0.424 129 I N 4.845 125.184 120.570 -0.385 0.000 2.472 129 I HA 0.643 4.812 4.170 -0.001 0.000 0.290 129 I C -0.879 175.072 176.117 -0.277 0.000 1.016 129 I CA 0.080 61.156 61.300 -0.373 0.000 1.348 129 I CB 1.024 38.775 38.000 -0.415 0.000 1.417 129 I HN 0.515 nan 8.210 nan 0.000 0.521 130 I N 7.118 127.543 120.570 -0.242 0.000 2.498 130 I HA 0.392 4.561 4.170 -0.001 0.000 0.290 130 I C -0.438 175.768 176.117 0.149 0.000 1.032 130 I CA -0.630 60.624 61.300 -0.076 0.000 1.073 130 I CB 2.148 40.041 38.000 -0.179 0.000 1.251 130 I HN 0.547 nan 8.210 nan 0.000 0.426 131 I N 5.570 126.275 120.570 0.226 0.000 2.342 131 I HA 0.217 4.386 4.170 -0.001 0.000 0.291 131 I C 0.168 176.505 176.117 0.367 0.000 1.010 131 I CA -0.311 61.146 61.300 0.262 0.000 1.308 131 I CB 0.816 38.941 38.000 0.208 0.000 1.400 131 I HN 0.553 nan 8.210 nan 0.000 0.488 132 E N 7.571 127.935 120.200 0.274 0.000 2.283 132 E HA 0.321 4.670 4.350 -0.001 0.000 0.271 132 E C -2.365 174.158 176.600 -0.128 0.000 1.031 132 E CA -1.861 54.566 56.400 0.045 0.000 0.868 132 E CB 0.655 30.290 29.700 -0.108 0.000 1.094 132 E HN 0.292 nan 8.360 nan 0.000 0.401 133 P HA 0.025 nan 4.420 nan 0.000 0.271 133 P C -1.062 176.161 177.300 -0.128 0.000 1.216 133 P CA 0.056 62.794 63.100 -0.603 0.000 0.776 133 P CB 0.141 31.566 31.700 -0.458 0.000 0.881 134 F N 0.674 120.575 119.950 -0.083 0.000 2.507 134 F HA 0.582 5.110 4.527 0.001 0.000 0.327 134 F C -0.023 175.584 175.800 -0.322 0.000 1.068 134 F CA -1.918 56.038 58.000 -0.073 0.000 0.965 134 F CB 0.490 39.569 39.000 0.132 0.000 1.192 134 F HN 0.144 nan 8.300 nan 0.000 0.476 135 F N 2.930 122.550 119.950 -0.550 0.000 2.608 135 F HA 0.010 4.536 4.527 -0.002 0.000 0.380 135 F C 1.551 177.154 175.800 -0.328 0.000 1.083 135 F CA 0.174 57.773 58.000 -0.667 0.000 1.266 135 F CB 0.311 38.794 39.000 -0.860 0.000 1.076 135 F HN 0.835 nan 8.300 nan 0.000 0.574 136 D N 3.679 123.593 120.400 -0.809 0.000 2.268 136 D HA -0.353 4.286 4.640 -0.001 0.000 0.189 136 D C 2.179 178.433 176.300 -0.077 0.000 1.010 136 D CA 2.746 56.580 54.000 -0.277 0.000 0.862 136 D CB -0.341 40.337 40.800 -0.204 0.000 0.943 136 D HN 0.691 nan 8.370 nan 0.000 0.451 137 C N -0.530 118.625 119.300 -0.243 0.000 2.500 137 C HA 0.076 4.535 4.460 -0.001 0.000 0.273 137 C C 2.401 177.493 174.990 0.171 0.000 1.428 137 C CA -0.573 58.469 59.018 0.039 0.000 1.766 137 C CB -1.726 25.930 27.740 -0.140 0.000 1.817 137 C HN 0.215 nan 8.230 nan 0.000 0.543 138 Y N 2.309 122.638 120.300 0.048 0.000 2.070 138 Y HA -0.137 4.413 4.550 -0.000 0.000 0.280 138 Y C 2.748 178.559 175.900 -0.149 0.000 1.148 138 Y CA 1.856 59.925 58.100 -0.053 0.000 1.125 138 Y CB -1.172 37.245 38.460 -0.072 0.000 0.975 138 Y HN 0.498 nan 8.280 nan 0.000 0.492 139 E N 0.357 120.514 120.200 -0.071 0.000 2.047 139 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 139 E C -0.744 175.858 176.600 0.003 0.000 0.987 139 E CA 1.200 57.549 56.400 -0.085 0.000 0.799 139 E CB -1.052 28.612 29.700 -0.060 0.000 0.752 139 E HN 0.256 nan 8.360 nan 0.000 0.449 140 P HA -0.141 nan 4.420 nan 0.000 0.217 140 P C 1.792 179.117 177.300 0.041 0.000 1.150 140 P CA 1.390 64.528 63.100 0.064 0.000 0.832 140 P CB -0.258 31.530 31.700 0.147 0.000 0.787 141 M N -0.843 118.808 119.600 0.085 0.000 2.099 141 M HA -0.111 4.368 4.480 -0.001 0.000 0.262 141 M C 2.241 178.522 176.300 -0.031 0.000 1.067 141 M CA 1.569 56.921 55.300 0.087 0.000 1.124 141 M CB -1.030 31.639 32.600 0.115 0.000 1.353 141 M HN -0.242 nan 8.290 nan 0.000 0.410 142 V N 0.810 120.684 119.914 -0.066 0.000 2.282 142 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 142 V C 2.181 178.204 176.094 -0.119 0.000 1.057 142 V CA 2.009 64.238 62.300 -0.119 0.000 1.032 142 V CB -0.742 30.982 31.823 -0.164 0.000 0.645 142 V HN 0.454 nan 8.190 nan 0.000 0.447 143 K N 0.067 120.401 120.400 -0.111 0.000 2.147 143 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 143 K C 2.182 178.672 176.600 -0.182 0.000 1.049 143 K CA 1.376 57.585 56.287 -0.129 0.000 0.936 143 K CB -0.393 32.042 32.500 -0.108 0.000 0.722 143 K HN 0.497 nan 8.250 nan 0.000 0.446 144 A N 0.939 123.631 122.820 -0.213 0.000 2.066 144 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 144 A C 2.120 179.637 177.584 -0.113 0.000 1.157 144 A CA 1.380 53.256 52.037 -0.268 0.000 0.670 144 A CB -0.345 18.532 19.000 -0.205 0.000 0.804 144 A HN 0.292 nan 8.150 nan 0.000 0.453 145 A N -1.671 121.085 122.820 -0.107 0.000 2.238 145 A HA 0.402 4.721 4.320 -0.001 0.000 0.208 145 A C 1.797 179.329 177.584 -0.085 0.000 1.177 145 A CA 1.194 53.171 52.037 -0.101 0.000 0.804 145 A CB -0.860 18.063 19.000 -0.128 0.000 0.823 145 A HN 1.779 nan 8.150 nan 0.000 0.482 146 G N -1.959 106.787 108.800 -0.090 0.000 2.157 146 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.248 146 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.248 146 G C 0.736 175.585 174.900 -0.085 0.000 0.979 146 G CA 0.357 45.411 45.100 -0.076 0.000 0.650 146 G HN 1.367 nan 8.290 nan 0.000 0.529 147 G N -0.717 108.021 108.800 -0.104 0.000 2.599 147 G HA2 0.577 4.536 3.960 -0.001 0.000 0.264 147 G HA3 0.577 4.536 3.960 -0.001 0.000 0.264 147 G C -0.081 174.742 174.900 -0.129 0.000 1.200 147 G CA -0.682 44.347 45.100 -0.118 0.000 0.896 147 G HN 0.651 nan 8.290 nan 0.000 0.536 148 I N 2.396 122.878 120.570 -0.148 0.000 2.359 148 I HA 0.247 4.416 4.170 -0.001 0.000 0.284 148 I C -2.001 173.972 176.117 -0.240 0.000 1.018 148 I CA -2.027 59.177 61.300 -0.160 0.000 1.173 148 I CB 2.314 40.236 38.000 -0.131 0.000 1.326 148 I HN 0.246 nan 8.210 nan 0.000 0.462 149 P HA 0.206 nan 4.420 nan 0.000 0.271 149 P C -0.824 176.103 177.300 -0.621 0.000 1.216 149 P CA -0.462 62.310 63.100 -0.547 0.000 0.776 149 P CB 0.765 32.041 31.700 -0.708 0.000 0.881 150 R N 2.517 122.611 120.500 -0.677 0.000 2.473 150 R HA 0.455 4.794 4.340 -0.001 0.000 0.303 150 R C -0.783 175.254 176.300 -0.439 0.000 1.002 150 R CA -0.733 55.084 56.100 -0.471 0.000 0.884 150 R CB 0.181 30.293 30.300 -0.313 0.000 1.173 150 R HN 0.377 nan 8.270 nan 0.000 0.464 151 F N 3.672 123.604 119.950 -0.030 0.000 2.399 151 F HA 0.564 5.092 4.527 0.001 0.000 0.334 151 F C 0.585 176.413 175.800 0.047 0.000 1.097 151 F CA -0.933 57.084 58.000 0.027 0.000 1.076 151 F CB 0.999 40.054 39.000 0.092 0.000 1.162 151 F HN 0.242 nan 8.300 nan 0.000 0.495 152 I N 2.985 123.713 120.570 0.263 0.000 2.534 152 I HA 0.448 4.617 4.170 -0.001 0.000 0.288 152 I C -2.847 173.390 176.117 0.200 0.000 1.077 152 I CA -2.332 59.081 61.300 0.187 0.000 1.051 152 I CB 1.757 39.833 38.000 0.126 0.000 1.234 152 I HN 0.216 nan 8.210 nan 0.000 0.425 153 P HA 0.380 nan 4.420 nan 0.000 0.288 153 P C -0.741 176.649 177.300 0.149 0.000 1.267 153 P CA -0.489 62.721 63.100 0.183 0.000 0.815 153 P CB 1.314 33.157 31.700 0.238 0.000 0.989 154 L N 2.776 124.088 121.223 0.149 0.000 2.367 154 L HA 0.315 4.654 4.340 -0.001 0.000 0.275 154 L C 0.931 177.955 176.870 0.257 0.000 1.129 154 L CA 0.290 55.236 54.840 0.177 0.000 0.839 154 L CB 0.054 42.184 42.059 0.119 0.000 1.133 154 L HN 0.374 nan 8.230 nan 0.000 0.453 155 K N 6.005 126.445 120.400 0.068 0.000 2.468 155 K HA 0.533 4.852 4.320 -0.001 0.000 0.252 155 K C -2.695 173.618 176.600 -0.477 0.000 0.932 155 K CA -1.675 54.481 56.287 -0.217 0.000 0.794 155 K CB 2.220 34.650 32.500 -0.116 0.000 1.241 155 K HN 0.081 nan 8.250 nan 0.000 0.428 156 P HA 0.140 nan 4.420 nan 0.000 0.277 156 P C -1.224 175.821 177.300 -0.425 0.000 1.240 156 P CA -0.376 62.136 63.100 -0.981 0.000 0.798 156 P CB 0.568 31.449 31.700 -1.366 0.000 0.979 157 N N 1.387 119.928 118.700 -0.265 0.000 2.469 157 N HA 0.125 4.864 4.740 -0.001 0.000 0.239 157 N C 0.127 175.573 175.510 -0.106 0.000 1.053 157 N CA -0.476 52.492 53.050 -0.138 0.000 0.937 157 N CB 0.563 39.005 38.487 -0.074 0.000 1.163 157 N HN 0.123 nan 8.380 nan 0.000 0.509 158 K N 2.603 122.946 120.400 -0.096 0.000 2.184 158 K HA 0.190 4.509 4.320 -0.001 0.000 0.259 158 K C -0.613 175.964 176.600 -0.038 0.000 1.119 158 K CA 0.076 56.326 56.287 -0.061 0.000 0.991 158 K CB 0.381 32.844 32.500 -0.063 0.000 1.522 158 K HN 0.547 nan 8.250 nan 0.000 0.405 159 T N -0.857 113.683 114.554 -0.023 0.000 3.343 159 T HA 0.417 4.766 4.350 -0.001 0.000 0.383 159 T C 0.305 175.004 174.700 -0.001 0.000 1.615 159 T CA 0.507 62.599 62.100 -0.013 0.000 1.153 159 T CB 0.818 69.676 68.868 -0.016 0.000 1.434 159 T HN 0.604 nan 8.240 nan 0.000 0.476 160 G N 1.695 110.497 108.800 0.004 0.000 2.436 160 G HA2 0.339 4.298 3.960 -0.001 0.000 0.204 160 G HA3 0.339 4.298 3.960 -0.001 0.000 0.204 160 G C 1.518 176.428 174.900 0.016 0.000 1.026 160 G CA 1.187 46.294 45.100 0.013 0.000 0.658 160 G HN 2.430 nan 8.290 nan 0.000 0.499 161 G N -0.948 107.863 108.800 0.018 0.000 2.780 161 G HA2 0.089 4.048 3.960 -0.001 0.000 0.237 161 G HA3 0.089 4.048 3.960 -0.001 0.000 0.237 161 G C 0.466 175.387 174.900 0.034 0.000 1.965 161 G CA 0.622 45.735 45.100 0.021 0.000 1.577 161 G HN 1.593 nan 8.290 nan 0.000 0.543 162 T N 1.537 116.115 114.554 0.040 0.000 2.903 162 T HA 0.465 4.815 4.350 -0.001 0.000 0.314 162 T C 0.060 174.803 174.700 0.072 0.000 1.078 162 T CA 1.324 63.457 62.100 0.054 0.000 1.114 162 T CB 1.617 70.516 68.868 0.052 0.000 0.987 162 T HN 1.213 nan 8.240 nan 0.000 0.548 163 I N 0.878 121.506 120.570 0.098 0.000 2.619 163 I HA 0.599 4.768 4.170 -0.001 0.000 0.292 163 I C -0.484 175.730 176.117 0.161 0.000 1.100 163 I CA -0.255 61.125 61.300 0.132 0.000 1.043 163 I CB 2.093 40.191 38.000 0.163 0.000 1.239 163 I HN 0.601 nan 8.210 nan 0.000 0.420 164 S N 3.403 119.204 115.700 0.169 0.000 2.607 164 S HA 0.435 4.904 4.470 -0.001 0.000 0.303 164 S C 1.042 175.765 174.600 0.206 0.000 1.086 164 S CA 0.035 58.327 58.200 0.154 0.000 0.995 164 S CB 1.567 64.842 63.200 0.125 0.000 1.084 164 S HN 0.862 nan 8.310 nan 0.000 0.507 165 S N 2.789 118.554 115.700 0.108 0.000 2.442 165 S HA -0.046 4.423 4.470 -0.001 0.000 0.236 165 S C 1.901 176.553 174.600 0.087 0.000 1.007 165 S CA 0.882 59.120 58.200 0.063 0.000 0.965 165 S CB -0.819 62.332 63.200 -0.082 0.000 0.773 165 S HN 0.997 nan 8.310 nan 0.000 0.504 166 A N 2.196 125.028 122.820 0.019 0.000 2.019 166 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 166 A C 1.800 179.438 177.584 0.091 0.000 1.164 166 A CA 1.476 53.521 52.037 0.014 0.000 0.644 166 A CB -0.536 18.459 19.000 -0.009 0.000 0.805 166 A HN 0.518 nan 8.150 nan 0.000 0.449 167 D N -1.790 118.697 120.400 0.145 0.000 2.347 167 D HA -0.032 4.607 4.640 -0.001 0.000 0.213 167 D C -0.417 175.915 176.300 0.053 0.000 0.985 167 D CA 0.243 54.296 54.000 0.089 0.000 0.879 167 D CB -0.111 40.727 40.800 0.063 0.000 0.919 167 D HN 0.594 nan 8.370 nan 0.000 0.526 168 W N 2.032 123.308 121.300 -0.041 0.000 2.437 168 W HA 0.269 4.928 4.660 -0.002 0.000 0.312 168 W C 0.473 176.954 176.519 -0.063 0.000 1.242 168 W CA -0.493 56.814 57.345 -0.063 0.000 1.340 168 W CB 0.370 29.766 29.460 -0.107 0.000 1.327 168 W HN -0.315 nan 8.180 nan 0.000 0.476 169 V N 1.884 121.847 119.914 0.081 0.000 3.141 169 V HA 0.617 4.736 4.120 -0.001 0.000 0.312 169 V C -0.823 175.301 176.094 0.051 0.000 1.157 169 V CA -1.495 60.840 62.300 0.058 0.000 1.041 169 V CB 1.612 33.452 31.823 0.029 0.000 1.071 169 V HN 0.123 nan 8.190 nan 0.000 0.441 170 L N 1.772 123.026 121.223 0.052 0.000 2.399 170 L HA 0.552 4.891 4.340 -0.001 0.000 0.265 170 L C 0.177 177.076 176.870 0.049 0.000 1.089 170 L CA 0.261 55.137 54.840 0.060 0.000 0.802 170 L CB 0.821 42.922 42.059 0.070 0.000 1.180 170 L HN 0.953 nan 8.230 nan 0.000 0.454 171 D N 1.299 121.731 120.400 0.053 0.000 2.316 171 D HA 0.019 4.659 4.640 -0.001 0.000 0.245 171 D C 0.732 177.065 176.300 0.054 0.000 1.171 171 D CA 0.030 54.057 54.000 0.046 0.000 0.856 171 D CB 0.711 41.537 40.800 0.044 0.000 1.090 171 D HN 0.350 nan 8.370 nan 0.000 0.476 172 N N 3.651 122.379 118.700 0.046 0.000 2.166 172 N HA -0.145 4.594 4.740 -0.001 0.000 0.186 172 N C 1.192 176.736 175.510 0.056 0.000 1.019 172 N CA 0.565 53.644 53.050 0.049 0.000 0.856 172 N CB 0.079 38.586 38.487 0.035 0.000 0.993 172 N HN 0.517 nan 8.380 nan 0.000 0.426 173 N N 1.310 120.039 118.700 0.048 0.000 2.142 173 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 173 N C 1.642 177.188 175.510 0.060 0.000 1.023 173 N CA 0.719 53.800 53.050 0.050 0.000 0.852 173 N CB -0.090 38.421 38.487 0.039 0.000 0.998 173 N HN 0.534 nan 8.380 nan 0.000 0.424 174 E N 1.058 121.293 120.200 0.059 0.000 2.047 174 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 174 E C 2.149 178.798 176.600 0.082 0.000 0.987 174 E CA 0.508 56.946 56.400 0.063 0.000 0.799 174 E CB -0.156 29.581 29.700 0.061 0.000 0.752 174 E HN 0.158 nan 8.360 nan 0.000 0.449 175 L N 1.259 122.544 121.223 0.103 0.000 1.990 175 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 175 L C 2.299 179.311 176.870 0.237 0.000 1.072 175 L CA 2.016 56.952 54.840 0.160 0.000 0.755 175 L CB -0.620 41.532 42.059 0.154 0.000 0.889 175 L HN 0.359 nan 8.230 nan 0.000 0.432 176 E N -0.588 119.711 120.200 0.165 0.000 2.153 176 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 176 E C 1.960 178.660 176.600 0.168 0.000 0.988 176 E CA 1.076 57.579 56.400 0.172 0.000 0.811 176 E CB 0.058 29.826 29.700 0.113 0.000 0.746 176 E HN 0.597 nan 8.360 nan 0.000 0.466 177 A N 0.399 123.282 122.820 0.105 0.000 2.119 177 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 177 A C 1.940 179.518 177.584 -0.009 0.000 1.152 177 A CA 0.471 52.537 52.037 0.049 0.000 0.708 177 A CB -0.102 18.921 19.000 0.039 0.000 0.805 177 A HN 0.150 nan 8.150 nan 0.000 0.460 178 L N -1.725 119.504 121.223 0.010 0.000 2.270 178 L HA 0.263 4.602 4.340 -0.001 0.000 0.210 178 L C 0.003 176.719 176.870 -0.256 0.000 1.104 178 L CA 0.752 55.528 54.840 -0.107 0.000 0.804 178 L CB -0.317 41.681 42.059 -0.100 0.000 0.937 178 L HN 0.285 nan 8.230 nan 0.000 0.450 179 F N 0.416 120.181 119.950 -0.308 0.000 2.427 179 F HA 0.284 4.810 4.527 -0.002 0.000 0.352 179 F C 0.629 175.763 175.800 -1.110 0.000 1.100 179 F CA -0.256 57.391 58.000 -0.589 0.000 1.191 179 F CB 0.390 39.084 39.000 -0.511 0.000 1.128 179 F HN 0.223 nan 8.300 nan 0.000 0.533 180 N N -0.066 118.014 118.700 -1.033 0.000 3.344 180 N HA 0.156 4.895 4.740 -0.001 0.000 0.296 180 N C 0.256 175.356 175.510 -0.683 0.000 1.571 180 N CA -0.750 51.501 53.050 -1.333 0.000 0.844 180 N CB 0.232 38.351 38.487 -0.613 0.000 1.718 180 N HN 0.326 nan 8.380 nan 0.000 0.589 181 E N 0.492 120.571 120.200 -0.202 0.000 2.204 181 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 181 E C 0.402 177.011 176.600 0.015 0.000 0.989 181 E CA 1.275 57.761 56.400 0.143 0.000 0.824 181 E CB -0.292 29.531 29.700 0.205 0.000 0.756 181 E HN 0.685 nan 8.360 nan 0.000 0.477 182 K N 0.839 121.188 120.400 -0.085 0.000 2.439 182 K HA 0.050 4.369 4.320 -0.001 0.000 0.197 182 K C 0.297 176.821 176.600 -0.127 0.000 1.041 182 K CA 0.544 56.776 56.287 -0.092 0.000 0.970 182 K CB -0.078 32.355 32.500 -0.111 0.000 0.773 182 K HN 0.017 nan 8.250 nan 0.000 0.479 183 T N 1.991 116.443 114.554 -0.170 0.000 2.784 183 T HA 0.025 4.374 4.350 -0.001 0.000 0.291 183 T C 0.924 175.560 174.700 -0.106 0.000 0.942 183 T CA 0.234 62.207 62.100 -0.212 0.000 1.161 183 T CB 1.141 69.810 68.868 -0.332 0.000 0.885 183 T HN 0.072 nan 8.240 nan 0.000 0.534 184 K N 3.425 123.750 120.400 -0.126 0.000 2.244 184 K HA 0.351 4.670 4.320 -0.001 0.000 0.200 184 K C 0.405 176.948 176.600 -0.096 0.000 1.052 184 K CA 0.711 56.948 56.287 -0.084 0.000 0.980 184 K CB 0.438 32.887 32.500 -0.085 0.000 0.838 184 K HN 0.614 nan 8.250 nan 0.000 0.481 185 M N 0.393 119.907 119.600 -0.143 0.000 2.520 185 M HA 0.393 4.872 4.480 -0.001 0.000 0.280 185 M C -1.891 174.296 176.300 -0.189 0.000 1.232 185 M CA -0.836 54.374 55.300 -0.151 0.000 0.892 185 M CB 2.444 34.945 32.600 -0.164 0.000 1.728 185 M HN 0.041 nan 8.290 nan 0.000 0.475 186 I N 4.648 125.134 120.570 -0.141 0.000 2.533 186 I HA 0.563 4.732 4.170 -0.001 0.000 0.290 186 I C -1.331 174.698 176.117 -0.147 0.000 1.056 186 I CA -0.877 60.339 61.300 -0.140 0.000 1.057 186 I CB 1.535 39.529 38.000 -0.010 0.000 1.240 186 I HN 0.720 nan 8.210 nan 0.000 0.423 187 I N 5.775 126.229 120.570 -0.194 0.000 2.330 187 I HA 0.549 4.718 4.170 -0.001 0.000 0.289 187 I C -1.345 174.686 176.117 -0.144 0.000 1.001 187 I CA -0.476 60.663 61.300 -0.267 0.000 1.193 187 I CB 1.390 39.067 38.000 -0.538 0.000 1.345 187 I HN 0.423 nan 8.210 nan 0.000 0.461 188 I N 5.714 126.229 120.570 -0.091 0.000 2.562 188 I HA 0.397 4.566 4.170 -0.001 0.000 0.301 188 I C -0.251 175.893 176.117 0.046 0.000 1.003 188 I CA -0.211 61.099 61.300 0.018 0.000 1.127 188 I CB 1.808 39.819 38.000 0.020 0.000 1.304 188 I HN 0.613 nan 8.210 nan 0.000 0.446 189 N N 3.390 122.176 118.700 0.144 0.000 2.573 189 N HA 0.494 5.233 4.740 -0.001 0.000 0.262 189 N C -1.763 173.836 175.510 0.147 0.000 1.029 189 N CA -0.383 52.750 53.050 0.138 0.000 0.882 189 N CB 1.088 39.670 38.487 0.159 0.000 1.204 189 N HN 0.548 nan 8.380 nan 0.000 0.519 190 T N 3.112 117.736 114.554 0.117 0.000 2.937 190 T HA 0.470 4.820 4.350 -0.001 0.000 0.297 190 T C -2.829 171.996 174.700 0.208 0.000 0.991 190 T CA -1.228 60.956 62.100 0.141 0.000 0.990 190 T CB 1.959 70.877 68.868 0.084 0.000 0.991 190 T HN 0.254 nan 8.240 nan 0.000 0.440 191 P HA 0.062 nan 4.420 nan 0.000 0.269 191 P C -0.229 177.145 177.300 0.124 0.000 1.209 191 P CA -0.311 62.860 63.100 0.117 0.000 0.776 191 P CB 0.346 32.064 31.700 0.030 0.000 0.876 192 H N 3.185 122.249 119.070 -0.010 0.000 2.610 192 H HA 0.170 4.725 4.556 -0.002 0.000 0.336 192 H C -0.338 174.945 175.328 -0.076 0.000 1.087 192 H CA 0.019 56.056 56.048 -0.019 0.000 1.405 192 H CB 0.529 30.260 29.762 -0.053 0.000 1.460 192 H HN 0.252 nan 8.280 nan 0.000 0.538 193 N N 5.877 124.270 118.700 -0.513 0.000 2.437 193 N HA 0.159 4.899 4.740 -0.001 0.000 0.259 193 N C -2.322 172.867 175.510 -0.536 0.000 0.983 193 N CA -2.224 50.606 53.050 -0.367 0.000 0.937 193 N CB 1.569 39.973 38.487 -0.138 0.000 1.122 193 N HN 0.405 nan 8.380 nan 0.000 0.499 194 P HA 0.202 nan 4.420 nan 0.000 0.280 194 P C 0.965 178.220 177.300 -0.075 0.000 1.431 194 P CA 0.023 62.992 63.100 -0.219 0.000 1.058 194 P CB 0.518 32.017 31.700 -0.336 0.000 1.521 195 L N -0.578 120.650 121.223 0.009 0.000 2.156 195 L HA 0.098 4.437 4.340 -0.001 0.000 0.208 195 L C 1.824 178.629 176.870 -0.108 0.000 1.095 195 L CA 1.552 56.256 54.840 -0.227 0.000 0.770 195 L CB -1.167 40.590 42.059 -0.504 0.000 0.914 195 L HN 0.172 nan 8.230 nan 0.000 0.439 196 G N 0.414 109.203 108.800 -0.019 0.000 2.141 196 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.242 196 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.242 196 G C 0.325 175.202 174.900 -0.037 0.000 0.982 196 G CA 0.174 45.258 45.100 -0.027 0.000 0.662 196 G HN 0.331 nan 8.290 nan 0.000 0.527 197 K N 0.636 121.010 120.400 -0.043 0.000 2.451 197 K HA 0.408 4.727 4.320 -0.001 0.000 0.280 197 K C 0.752 177.335 176.600 -0.029 0.000 1.020 197 K CA 0.241 56.486 56.287 -0.070 0.000 1.008 197 K CB 0.601 33.038 32.500 -0.106 0.000 0.917 197 K HN 0.741 nan 8.250 nan 0.000 0.478 198 V N 3.147 123.010 119.914 -0.086 0.000 2.334 198 V HA 0.338 4.458 4.120 -0.001 0.000 0.281 198 V C 0.046 176.118 176.094 -0.037 0.000 1.016 198 V CA -0.937 61.338 62.300 -0.042 0.000 0.832 198 V CB 1.078 32.872 31.823 -0.048 0.000 0.999 198 V HN 0.856 nan 8.190 nan 0.000 0.439 199 M N 5.461 125.055 119.600 -0.010 0.000 2.269 199 M HA 0.192 4.671 4.480 -0.001 0.000 0.350 199 M C 0.358 176.653 176.300 -0.009 0.000 1.429 199 M CA 0.131 55.426 55.300 -0.008 0.000 1.063 199 M CB 0.278 32.877 32.600 -0.002 0.000 1.841 199 M HN 1.040 nan 8.290 nan 0.000 0.455 200 D N 3.432 123.837 120.400 0.009 0.000 2.398 200 D HA 0.071 4.710 4.640 -0.001 0.000 0.247 200 D C 0.862 177.170 176.300 0.012 0.000 1.227 200 D CA -0.485 53.530 54.000 0.026 0.000 0.980 200 D CB 0.401 41.229 40.800 0.047 0.000 1.106 200 D HN 0.648 nan 8.370 nan 0.000 0.493 201 R N 0.039 120.549 120.500 0.017 0.000 2.091 201 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 201 R C 1.940 178.245 176.300 0.008 0.000 1.136 201 R CA 1.904 58.008 56.100 0.008 0.000 0.959 201 R CB -1.193 29.115 30.300 0.013 0.000 0.856 201 R HN 0.387 nan 8.270 nan 0.000 0.437 202 A N 1.081 123.909 122.820 0.014 0.000 1.908 202 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 202 A C 2.068 179.658 177.584 0.009 0.000 1.181 202 A CA 1.800 53.844 52.037 0.011 0.000 0.627 202 A CB -0.526 18.484 19.000 0.017 0.000 0.818 202 A HN 0.597 nan 8.150 nan 0.000 0.445 203 E N -0.782 119.426 120.200 0.013 0.000 2.106 203 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 203 E C 1.835 178.441 176.600 0.009 0.000 0.984 203 E CA 0.864 57.273 56.400 0.014 0.000 0.806 203 E CB -0.190 29.520 29.700 0.018 0.000 0.750 203 E HN 0.387 nan 8.360 nan 0.000 0.458 204 L N 1.404 122.628 121.223 0.002 0.000 2.046 204 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 204 L C 1.986 178.851 176.870 -0.007 0.000 1.077 204 L CA 1.733 56.570 54.840 -0.005 0.000 0.747 204 L CB -0.602 41.448 42.059 -0.015 0.000 0.896 204 L HN 0.116 nan 8.230 nan 0.000 0.432 205 E N -1.364 118.831 120.200 -0.007 0.000 2.150 205 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 205 E C 2.263 178.848 176.600 -0.025 0.000 0.985 205 E CA 0.932 57.324 56.400 -0.014 0.000 0.814 205 E CB 0.009 29.703 29.700 -0.010 0.000 0.752 205 E HN 0.252 nan 8.360 nan 0.000 0.466 206 V N 0.670 120.573 119.914 -0.018 0.000 2.295 206 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 206 V C 2.262 178.323 176.094 -0.056 0.000 1.049 206 V CA 1.366 63.649 62.300 -0.029 0.000 1.024 206 V CB -0.255 31.565 31.823 -0.005 0.000 0.648 206 V HN 0.148 nan 8.190 nan 0.000 0.447 207 V N 0.094 119.992 119.914 -0.026 0.000 2.358 207 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 207 V C 2.669 178.725 176.094 -0.063 0.000 1.047 207 V CA 1.842 64.126 62.300 -0.026 0.000 1.035 207 V CB -1.072 30.774 31.823 0.038 0.000 0.658 207 V HN 0.554 nan 8.190 nan 0.000 0.452 208 A N 0.635 123.431 122.820 -0.041 0.000 1.883 208 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 208 A C 2.072 179.613 177.584 -0.070 0.000 1.186 208 A CA 2.086 54.100 52.037 -0.040 0.000 0.624 208 A CB -0.707 18.280 19.000 -0.022 0.000 0.822 208 A HN 0.594 nan 8.150 nan 0.000 0.444 209 N N 0.003 118.653 118.700 -0.084 0.000 2.166 209 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 209 N C 1.477 176.893 175.510 -0.157 0.000 1.019 209 N CA 1.081 54.070 53.050 -0.103 0.000 0.856 209 N CB -0.413 38.020 38.487 -0.088 0.000 0.993 209 N HN 0.275 nan 8.380 nan 0.000 0.426 210 L N 0.947 122.020 121.223 -0.249 0.000 2.056 210 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 210 L C 2.385 179.086 176.870 -0.281 0.000 1.078 210 L CA 0.930 55.500 54.840 -0.450 0.000 0.749 210 L CB -1.321 40.059 42.059 -1.131 0.000 0.901 210 L HN 0.199 nan 8.230 nan 0.000 0.433 211 C N -0.704 118.501 119.300 -0.158 0.000 2.440 211 C HA -0.145 4.315 4.460 -0.001 0.000 0.278 211 C C 2.754 177.758 174.990 0.024 0.000 1.295 211 C CA 0.421 59.464 59.018 0.041 0.000 1.738 211 C CB -0.547 27.221 27.740 0.046 0.000 1.987 211 C HN 0.455 nan 8.230 nan 0.000 0.492 212 K N 0.737 121.113 120.400 -0.042 0.000 2.057 212 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 212 K C 2.092 178.631 176.600 -0.101 0.000 1.050 212 K CA 1.259 57.513 56.287 -0.056 0.000 0.935 212 K CB -0.099 32.361 32.500 -0.066 0.000 0.715 212 K HN 0.441 nan 8.250 nan 0.000 0.439 213 K N -0.721 119.574 120.400 -0.175 0.000 2.097 213 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 213 K C 1.157 177.469 176.600 -0.480 0.000 1.049 213 K CA 1.416 57.475 56.287 -0.379 0.000 0.933 213 K CB 0.030 32.225 32.500 -0.507 0.000 0.717 213 K HN 0.237 nan 8.250 nan 0.000 0.442 214 W N 0.472 121.759 121.300 -0.022 0.000 3.132 214 W HA 0.195 4.852 4.660 -0.005 0.000 0.364 214 W C -0.230 176.311 176.519 0.036 0.000 1.129 214 W CA -0.677 56.691 57.345 0.039 0.000 1.815 214 W CB 0.130 29.678 29.460 0.148 0.000 1.099 214 W HN 0.050 nan 8.180 nan 0.000 0.605 215 N N 1.142 119.934 118.700 0.154 0.000 2.681 215 N HA -0.196 4.543 4.740 -0.001 0.000 0.259 215 N C -1.041 174.534 175.510 0.108 0.000 1.066 215 N CA 0.978 54.083 53.050 0.092 0.000 0.717 215 N CB -1.048 37.478 38.487 0.064 0.000 0.885 215 N HN 0.102 nan 8.380 nan 0.000 0.547 216 V N 0.518 120.509 119.914 0.128 0.000 2.815 216 V HA 0.787 4.906 4.120 -0.001 0.000 0.314 216 V C 0.000 176.099 176.094 0.009 0.000 1.064 216 V CA -1.169 61.186 62.300 0.092 0.000 0.952 216 V CB 1.772 33.712 31.823 0.195 0.000 1.020 216 V HN 0.332 nan 8.190 nan 0.000 0.439 217 L N 6.136 127.317 121.223 -0.070 0.000 2.319 217 L HA 0.522 4.861 4.340 -0.001 0.000 0.280 217 L C -0.087 176.710 176.870 -0.122 0.000 1.099 217 L CA 0.428 55.178 54.840 -0.151 0.000 0.828 217 L CB 0.572 42.465 42.059 -0.277 0.000 1.150 217 L HN 0.983 nan 8.230 nan 0.000 0.442 218 C N 6.254 125.482 119.300 -0.120 0.000 2.285 218 C HA 0.654 5.113 4.460 -0.001 0.000 0.335 218 C C -0.181 174.716 174.990 -0.155 0.000 1.267 218 C CA -0.649 58.309 59.018 -0.100 0.000 1.762 218 C CB -0.085 27.618 27.740 -0.061 0.000 2.365 218 C HN 0.629 nan 8.230 nan 0.000 0.527 219 V N 6.582 126.396 119.914 -0.165 0.000 2.328 219 V HA 0.356 4.475 4.120 -0.001 0.000 0.278 219 V C 0.402 176.389 176.094 -0.179 0.000 1.021 219 V CA 0.055 62.235 62.300 -0.199 0.000 0.838 219 V CB 1.388 33.077 31.823 -0.225 0.000 0.999 219 V HN 0.913 nan 8.190 nan 0.000 0.447 220 S N 3.420 119.016 115.700 -0.173 0.000 2.423 220 S HA 0.211 4.680 4.470 -0.001 0.000 0.317 220 S C -0.264 174.255 174.600 -0.134 0.000 1.065 220 S CA -0.576 57.548 58.200 -0.126 0.000 1.111 220 S CB 0.256 63.395 63.200 -0.103 0.000 0.968 220 S HN 0.808 nan 8.310 nan 0.000 0.474 221 D N 4.053 124.393 120.400 -0.100 0.000 2.402 221 D HA 0.113 4.752 4.640 -0.001 0.000 0.235 221 D C 0.135 176.381 176.300 -0.090 0.000 1.226 221 D CA -0.009 53.926 54.000 -0.108 0.000 0.918 221 D CB 0.477 41.256 40.800 -0.036 0.000 1.043 221 D HN 0.610 nan 8.370 nan 0.000 0.506 222 E N 2.827 122.955 120.200 -0.120 0.000 2.651 222 E HA 0.028 4.378 4.350 -0.001 0.000 0.213 222 E C 1.397 177.860 176.600 -0.228 0.000 1.028 222 E CA -0.235 56.120 56.400 -0.076 0.000 1.183 222 E CB 1.213 30.939 29.700 0.043 0.000 1.188 222 E HN 0.233 nan 8.360 nan 0.000 0.444 223 V N -0.020 119.674 119.914 -0.367 0.000 2.469 223 V HA -0.249 3.871 4.120 -0.001 0.000 0.251 223 V C 0.805 176.524 176.094 -0.626 0.000 1.064 223 V CA 1.734 63.699 62.300 -0.559 0.000 1.066 223 V CB -0.259 31.095 31.823 -0.782 0.000 0.667 223 V HN 0.447 nan 8.190 nan 0.000 0.461 224 Y N 0.741 120.886 120.300 -0.257 0.000 2.645 224 Y HA 0.182 4.731 4.550 -0.001 0.000 0.307 224 Y C 1.994 177.676 175.900 -0.363 0.000 1.151 224 Y CA 0.232 58.152 58.100 -0.301 0.000 1.291 224 Y CB -0.362 37.904 38.460 -0.324 0.000 1.135 224 Y HN 0.495 nan 8.280 nan 0.000 0.523 225 E N -0.605 119.335 120.200 -0.433 0.000 2.160 225 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 225 E C 0.413 176.601 176.600 -0.686 0.000 0.991 225 E CA 1.804 57.681 56.400 -0.871 0.000 0.810 225 E CB -0.438 28.640 29.700 -1.036 0.000 0.742 225 E HN 0.665 nan 8.360 nan 0.000 0.466 226 H N -0.364 118.547 119.070 -0.266 0.000 2.526 226 H HA 0.285 4.840 4.556 -0.001 0.000 0.274 226 H C 0.603 175.814 175.328 -0.196 0.000 0.999 226 H CA 0.127 56.052 56.048 -0.204 0.000 1.157 226 H CB 0.252 29.894 29.762 -0.200 0.000 1.407 226 H HN 0.107 nan 8.280 nan 0.000 0.568 227 M N 1.437 120.938 119.600 -0.165 0.000 2.771 227 M HA 0.140 4.619 4.480 -0.001 0.000 0.341 227 M C -0.320 175.681 176.300 -0.499 0.000 1.226 227 M CA -0.424 54.696 55.300 -0.300 0.000 0.955 227 M CB 0.928 33.337 32.600 -0.320 0.000 1.318 227 M HN 0.048 nan 8.290 nan 0.000 0.514 228 V N -1.376 118.362 119.914 -0.293 0.000 2.607 228 V HA 0.467 4.587 4.120 -0.001 0.000 0.289 228 V C -0.413 175.551 176.094 -0.217 0.000 1.053 228 V CA -0.553 61.593 62.300 -0.257 0.000 0.996 228 V CB 0.451 32.286 31.823 0.020 0.000 0.995 228 V HN 0.168 nan 8.190 nan 0.000 0.476 229 F N 2.878 122.955 119.950 0.211 0.000 2.412 229 F HA 0.432 4.958 4.527 -0.001 0.000 0.348 229 F C 1.514 177.405 175.800 0.152 0.000 1.102 229 F CA -0.194 57.916 58.000 0.184 0.000 1.196 229 F CB 0.721 39.846 39.000 0.208 0.000 1.144 229 F HN 0.748 nan 8.300 nan 0.000 0.541 230 E N 4.289 124.635 120.200 0.244 0.000 2.181 230 E HA -0.260 4.089 4.350 -0.001 0.000 0.225 230 E C -0.328 176.243 176.600 -0.049 0.000 1.073 230 E CA 2.360 58.812 56.400 0.086 0.000 0.916 230 E CB -1.443 28.290 29.700 0.054 0.000 0.793 230 E HN 0.468 nan 8.360 nan 0.000 0.472 231 P HA -0.176 nan 4.420 nan 0.000 0.218 231 P C 0.599 177.552 177.300 -0.578 0.000 1.154 231 P CA 1.423 64.182 63.100 -0.567 0.000 0.872 231 P CB -0.257 30.798 31.700 -1.075 0.000 0.790 232 F N -0.853 119.151 119.950 0.091 0.000 2.403 232 F HA 0.539 5.065 4.527 -0.001 0.000 0.326 232 F C 1.125 176.964 175.800 0.065 0.000 1.099 232 F CA -0.807 57.237 58.000 0.074 0.000 1.036 232 F CB 0.493 39.542 39.000 0.082 0.000 1.336 232 F HN -0.313 nan 8.300 nan 0.000 0.497 233 E N -0.749 119.609 120.200 0.264 0.000 2.331 233 E HA 0.130 4.479 4.350 -0.001 0.000 0.275 233 E C -1.806 174.889 176.600 0.157 0.000 0.895 233 E CA -0.839 55.663 56.400 0.170 0.000 0.753 233 E CB 2.118 31.887 29.700 0.115 0.000 1.216 233 E HN 0.633 nan 8.360 nan 0.000 0.434 234 H N 2.359 121.464 119.070 0.058 0.000 2.767 234 H HA 0.388 4.943 4.556 -0.002 0.000 0.316 234 H C -0.746 174.607 175.328 0.043 0.000 1.059 234 H CA 0.208 56.276 56.048 0.033 0.000 1.461 234 H CB 0.194 29.952 29.762 -0.006 0.000 1.475 234 H HN 0.280 nan 8.280 nan 0.000 0.531 235 I N 5.987 126.307 120.570 -0.416 0.000 2.466 235 I HA 0.284 4.453 4.170 -0.001 0.000 0.289 235 I C -0.529 175.376 176.117 -0.354 0.000 1.026 235 I CA -0.801 60.353 61.300 -0.244 0.000 1.078 235 I CB 1.526 39.468 38.000 -0.098 0.000 1.249 235 I HN 0.621 nan 8.210 nan 0.000 0.429 236 R N 6.592 127.009 120.500 -0.139 0.000 2.312 236 R HA 0.468 4.807 4.340 -0.001 0.000 0.311 236 R C 0.391 176.697 176.300 0.011 0.000 1.004 236 R CA -0.485 55.590 56.100 -0.042 0.000 0.902 236 R CB 1.013 31.407 30.300 0.157 0.000 1.073 236 R HN 0.699 nan 8.270 nan 0.000 0.457 237 I N 1.258 121.825 120.570 -0.004 0.000 2.454 237 I HA -0.256 3.913 4.170 -0.001 0.000 0.254 237 I C 2.282 178.433 176.117 0.057 0.000 1.156 237 I CA 0.908 62.215 61.300 0.011 0.000 1.433 237 I CB -0.678 37.317 38.000 -0.008 0.000 1.082 237 I HN 0.742 nan 8.210 nan 0.000 0.432 238 C N -1.096 118.266 119.300 0.104 0.000 2.466 238 C HA -0.025 4.434 4.460 -0.001 0.000 0.283 238 C C 2.507 177.657 174.990 0.265 0.000 1.472 238 C CA 0.682 59.825 59.018 0.208 0.000 1.765 238 C CB -1.892 26.039 27.740 0.317 0.000 1.724 238 C HN 0.556 nan 8.230 nan 0.000 0.560 239 T N 0.378 115.032 114.554 0.166 0.000 3.065 239 T HA 0.276 4.625 4.350 -0.001 0.000 0.252 239 T C 0.657 175.400 174.700 0.071 0.000 1.099 239 T CA 0.043 62.209 62.100 0.110 0.000 1.063 239 T CB -0.276 68.641 68.868 0.082 0.000 0.948 239 T HN 0.472 nan 8.240 nan 0.000 0.506 240 L N 2.460 123.722 121.223 0.064 0.000 2.436 240 L HA 0.336 4.675 4.340 -0.001 0.000 0.265 240 L C -2.105 174.791 176.870 0.043 0.000 1.168 240 L CA -1.926 52.937 54.840 0.038 0.000 0.815 240 L CB 0.131 42.203 42.059 0.023 0.000 1.109 240 L HN -0.039 nan 8.230 nan 0.000 0.462 241 P HA -0.000 nan 4.420 nan 0.000 0.258 241 P C 0.701 178.018 177.300 0.028 0.000 1.172 241 P CA 0.847 63.961 63.100 0.024 0.000 0.762 241 P CB 0.332 32.036 31.700 0.008 0.000 0.764 242 G N 3.264 112.091 108.800 0.045 0.000 2.162 242 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 242 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 242 G C 0.817 175.748 174.900 0.051 0.000 0.976 242 G CA 0.080 45.206 45.100 0.043 0.000 0.655 242 G HN 0.397 nan 8.290 nan 0.000 0.533 243 M N -1.016 118.630 119.600 0.077 0.000 2.516 243 M HA 0.251 4.730 4.480 -0.001 0.000 0.259 243 M C 2.028 178.388 176.300 0.101 0.000 1.146 243 M CA 0.171 55.508 55.300 0.063 0.000 1.122 243 M CB -0.930 31.705 32.600 0.058 0.000 1.341 243 M HN 0.567 nan 8.290 nan 0.000 0.478 244 W N 2.485 123.780 121.300 -0.008 0.000 2.338 244 W HA -0.235 4.426 4.660 0.002 0.000 0.304 244 W C 0.948 177.460 176.519 -0.012 0.000 1.212 244 W CA 1.839 59.184 57.345 0.001 0.000 1.264 244 W CB -0.018 29.452 29.460 0.016 0.000 1.142 244 W HN 0.275 nan 8.180 nan 0.000 0.512 245 E N 0.174 120.385 120.200 0.017 0.000 2.409 245 E HA -0.181 4.169 4.350 -0.001 0.000 0.198 245 E C 1.641 178.150 176.600 -0.153 0.000 1.024 245 E CA 1.060 57.409 56.400 -0.085 0.000 0.861 245 E CB -0.307 29.416 29.700 0.039 0.000 0.788 245 E HN 0.393 nan 8.360 nan 0.000 0.521 246 R N -0.351 120.062 120.500 -0.144 0.000 2.642 246 R HA 0.284 4.623 4.340 -0.001 0.000 0.435 246 R C -0.595 175.591 176.300 -0.189 0.000 1.046 246 R CA -0.219 55.788 56.100 -0.155 0.000 1.103 246 R CB 0.346 30.594 30.300 -0.087 0.000 1.425 246 R HN -0.165 nan 8.270 nan 0.000 0.586 247 T N 1.623 116.021 114.554 -0.259 0.000 2.876 247 T HA 0.491 4.840 4.350 -0.001 0.000 0.289 247 T C -1.143 173.334 174.700 -0.372 0.000 1.014 247 T CA -0.595 61.349 62.100 -0.261 0.000 0.986 247 T CB 2.135 70.900 68.868 -0.172 0.000 1.021 247 T HN 0.301 nan 8.240 nan 0.000 0.458 248 I N 2.784 123.158 120.570 -0.326 0.000 2.447 248 I HA 0.624 4.793 4.170 -0.001 0.000 0.287 248 I C -0.181 175.713 176.117 -0.372 0.000 1.023 248 I CA 0.005 61.090 61.300 -0.358 0.000 1.083 248 I CB 1.608 39.444 38.000 -0.275 0.000 1.245 248 I HN 0.679 nan 8.210 nan 0.000 0.434 249 T N 6.559 120.779 114.554 -0.558 0.000 2.885 249 T HA 0.749 5.098 4.350 -0.001 0.000 0.285 249 T C -0.524 173.849 174.700 -0.545 0.000 1.019 249 T CA -0.530 61.240 62.100 -0.551 0.000 1.010 249 T CB 1.007 69.522 68.868 -0.588 0.000 1.022 249 T HN 0.478 nan 8.240 nan 0.000 0.466 250 I N 1.930 122.300 120.570 -0.334 0.000 2.646 250 I HA 0.747 4.916 4.170 -0.001 0.000 0.299 250 I C 0.645 176.603 176.117 -0.266 0.000 1.036 250 I CA -0.889 60.254 61.300 -0.262 0.000 1.074 250 I CB 2.404 40.266 38.000 -0.231 0.000 1.258 250 I HN 0.961 nan 8.210 nan 0.000 0.430 251 G N 2.181 110.709 108.800 -0.454 0.000 2.694 251 G HA2 0.732 4.691 3.960 -0.001 0.000 0.290 251 G HA3 0.732 4.691 3.960 -0.001 0.000 0.290 251 G C -1.739 172.518 174.900 -1.072 0.000 1.386 251 G CA -0.491 44.286 45.100 -0.539 0.000 0.872 251 G HN 0.476 nan 8.290 nan 0.000 0.475 252 S N -0.989 114.240 115.700 -0.786 0.000 2.547 252 S HA 0.577 5.046 4.470 -0.001 0.000 0.281 252 S C 0.928 175.333 174.600 -0.326 0.000 1.118 252 S CA 0.160 57.947 58.200 -0.688 0.000 0.947 252 S CB 1.822 64.812 63.200 -0.349 0.000 1.053 252 S HN 1.240 nan 8.310 nan 0.000 0.482 253 A N 2.627 125.380 122.820 -0.112 0.000 1.930 253 A HA 0.123 4.442 4.320 -0.001 0.000 0.217 253 A C 2.090 179.848 177.584 0.291 0.000 1.175 253 A CA 1.830 54.144 52.037 0.462 0.000 0.627 253 A CB -1.269 18.163 19.000 0.721 0.000 0.815 253 A HN 0.958 nan 8.150 nan 0.000 0.443 254 G N -0.193 108.688 108.800 0.136 0.000 2.476 254 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 254 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 254 G C 1.643 176.590 174.900 0.078 0.000 1.164 254 G CA 1.536 46.680 45.100 0.074 0.000 0.768 254 G HN 0.487 nan 8.290 nan 0.000 0.560 255 K N -0.238 120.178 120.400 0.026 0.000 2.116 255 K HA 0.118 4.437 4.320 -0.001 0.000 0.203 255 K C 2.772 179.425 176.600 0.088 0.000 1.052 255 K CA 1.049 57.364 56.287 0.048 0.000 0.952 255 K CB -0.529 31.855 32.500 -0.192 0.000 0.729 255 K HN 0.216 nan 8.250 nan 0.000 0.446 256 T N -0.143 114.440 114.554 0.047 0.000 2.777 256 T HA -0.047 4.302 4.350 -0.001 0.000 0.266 256 T C 0.661 175.267 174.700 -0.157 0.000 1.040 256 T CA 1.215 63.269 62.100 -0.077 0.000 1.141 256 T CB -0.148 68.635 68.868 -0.141 0.000 0.868 256 T HN 0.061 nan 8.240 nan 0.000 0.444 257 F N 0.829 120.907 119.950 0.213 0.000 2.654 257 F HA 0.373 4.899 4.527 -0.002 0.000 0.303 257 F C 1.051 176.864 175.800 0.020 0.000 1.099 257 F CA -0.539 57.533 58.000 0.120 0.000 1.270 257 F CB -0.101 38.803 39.000 -0.161 0.000 1.024 257 F HN -0.115 nan 8.300 nan 0.000 0.548 258 S N 1.003 116.852 115.700 0.248 0.000 3.641 258 S HA -0.208 4.262 4.470 -0.001 0.000 0.346 258 S C -0.056 174.471 174.600 -0.122 0.000 1.074 258 S CA 0.306 58.599 58.200 0.155 0.000 1.026 258 S CB -1.964 61.404 63.200 0.281 0.000 0.908 258 S HN 0.358 nan 8.310 nan 0.000 0.479 259 L N 0.814 121.911 121.223 -0.209 0.000 2.637 259 L HA 0.290 4.629 4.340 -0.001 0.000 0.241 259 L C 1.394 178.107 176.870 -0.262 0.000 1.398 259 L CA -0.185 54.358 54.840 -0.496 0.000 0.895 259 L CB 0.945 42.275 42.059 -1.215 0.000 1.183 259 L HN 0.252 nan 8.230 nan 0.000 0.497 260 T N 0.103 114.563 114.554 -0.156 0.000 2.962 260 T HA -0.072 4.277 4.350 -0.001 0.000 0.270 260 T C 1.693 176.370 174.700 -0.037 0.000 1.088 260 T CA 1.612 63.679 62.100 -0.054 0.000 1.127 260 T CB 0.107 68.956 68.868 -0.031 0.000 0.883 260 T HN 0.690 nan 8.240 nan 0.000 0.493 261 G N -1.259 107.509 108.800 -0.053 0.000 2.920 261 G HA2 0.006 3.965 3.960 -0.001 0.000 0.208 261 G HA3 0.006 3.965 3.960 -0.001 0.000 0.208 261 G C 0.861 175.929 174.900 0.280 0.000 1.159 261 G CA -0.221 44.907 45.100 0.047 0.000 0.784 261 G HN 0.464 nan 8.290 nan 0.000 0.535 262 W N 0.215 121.496 121.300 -0.033 0.000 2.737 262 W HA 0.317 4.976 4.660 -0.002 0.000 0.262 262 W C 0.693 177.226 176.519 0.023 0.000 1.282 262 W CA -0.703 56.641 57.345 -0.000 0.000 1.386 262 W CB 0.341 29.816 29.460 0.025 0.000 1.099 262 W HN -0.021 nan 8.180 nan 0.000 0.621 263 K N 0.743 121.284 120.400 0.236 0.000 3.689 263 K HA -0.193 4.126 4.320 -0.001 0.000 0.276 263 K C -0.598 176.099 176.600 0.162 0.000 0.932 263 K CA 0.807 57.181 56.287 0.144 0.000 0.758 263 K CB -1.887 30.668 32.500 0.091 0.000 1.500 263 K HN 0.092 nan 8.250 nan 0.000 0.448 264 I N 0.312 120.999 120.570 0.195 0.000 2.499 264 I HA 0.475 4.644 4.170 -0.001 0.000 0.288 264 I C 0.972 177.157 176.117 0.113 0.000 1.048 264 I CA -0.354 61.080 61.300 0.223 0.000 1.062 264 I CB 2.063 40.267 38.000 0.340 0.000 1.238 264 I HN 0.334 nan 8.210 nan 0.000 0.426 265 G N 5.016 113.840 108.800 0.039 0.000 3.022 265 G HA2 0.807 4.767 3.960 -0.001 0.000 0.284 265 G HA3 0.807 4.767 3.960 -0.001 0.000 0.284 265 G C -2.354 172.523 174.900 -0.039 0.000 1.375 265 G CA -0.536 44.347 45.100 -0.362 0.000 0.902 265 G HN 0.612 nan 8.290 nan 0.000 0.538 266 W N -2.423 118.927 121.300 0.083 0.000 3.146 266 W HA 0.793 5.452 4.660 -0.002 0.000 0.319 266 W C -0.586 175.914 176.519 -0.032 0.000 1.258 266 W CA -1.449 55.921 57.345 0.042 0.000 1.189 266 W CB 1.145 30.655 29.460 0.084 0.000 1.412 266 W HN 0.941 nan 8.180 nan 0.000 0.567 267 A N 2.121 125.057 122.820 0.193 0.000 2.350 267 A HA 0.910 5.230 4.320 -0.001 0.000 0.324 267 A C -1.747 175.885 177.584 0.081 0.000 1.118 267 A CA -0.936 51.115 52.037 0.024 0.000 0.783 267 A CB 0.790 19.750 19.000 -0.067 0.000 1.236 267 A HN 1.130 nan 8.150 nan 0.000 0.457 268 Y N -0.206 120.059 120.300 -0.057 0.000 2.512 268 Y HA 0.884 5.433 4.550 -0.001 0.000 0.348 268 Y C 0.159 175.936 175.900 -0.205 0.000 0.990 268 Y CA -0.535 57.514 58.100 -0.086 0.000 1.033 268 Y CB 1.473 39.893 38.460 -0.067 0.000 1.259 268 Y HN 1.350 nan 8.280 nan 0.000 0.461 269 G N 1.034 109.770 108.800 -0.108 0.000 2.320 269 G HA2 0.398 4.357 3.960 -0.001 0.000 0.296 269 G HA3 0.398 4.357 3.960 -0.001 0.000 0.296 269 G C -3.509 171.112 174.900 -0.464 0.000 1.306 269 G CA -1.380 43.326 45.100 -0.657 0.000 0.836 269 G HN 0.483 nan 8.290 nan 0.000 0.517 270 P HA 0.106 nan 4.420 nan 0.000 0.266 270 P C 0.622 177.862 177.300 -0.099 0.000 1.195 270 P CA 0.229 63.194 63.100 -0.223 0.000 0.768 270 P CB 1.212 32.743 31.700 -0.282 0.000 0.838 271 E N 2.613 122.815 120.200 0.003 0.000 2.160 271 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 271 E C 1.773 178.358 176.600 -0.024 0.000 0.991 271 E CA 1.396 57.792 56.400 -0.006 0.000 0.810 271 E CB -0.260 29.457 29.700 0.028 0.000 0.742 271 E HN 0.508 nan 8.360 nan 0.000 0.466 272 A N 0.807 123.615 122.820 -0.021 0.000 1.933 272 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 272 A C 2.140 179.723 177.584 -0.001 0.000 1.175 272 A CA 1.074 53.104 52.037 -0.011 0.000 0.628 272 A CB -0.456 18.538 19.000 -0.010 0.000 0.814 272 A HN 0.303 nan 8.150 nan 0.000 0.444 273 L N -0.753 120.451 121.223 -0.032 0.000 2.131 273 L HA -0.026 4.314 4.340 -0.001 0.000 0.206 273 L C 2.331 179.242 176.870 0.068 0.000 1.087 273 L CA 0.461 55.323 54.840 0.037 0.000 0.767 273 L CB -0.377 41.601 42.059 -0.135 0.000 0.917 273 L HN 0.328 nan 8.230 nan 0.000 0.441 274 L N -0.198 120.996 121.223 -0.049 0.000 2.217 274 L HA -0.169 4.171 4.340 -0.001 0.000 0.211 274 L C 2.457 179.247 176.870 -0.133 0.000 1.107 274 L CA 0.949 55.732 54.840 -0.095 0.000 0.783 274 L CB -0.435 41.549 42.059 -0.124 0.000 0.919 274 L HN 0.230 nan 8.230 nan 0.000 0.442 275 K N 0.788 121.130 120.400 -0.098 0.000 2.089 275 K HA -0.193 4.126 4.320 -0.001 0.000 0.210 275 K C 1.817 178.342 176.600 -0.125 0.000 1.048 275 K CA 1.614 57.840 56.287 -0.102 0.000 0.926 275 K CB -0.091 32.380 32.500 -0.047 0.000 0.714 275 K HN 0.394 nan 8.250 nan 0.000 0.448 276 N N -0.057 118.543 118.700 -0.167 0.000 2.142 276 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 276 N C 1.659 177.042 175.510 -0.212 0.000 1.023 276 N CA 1.310 54.197 53.050 -0.271 0.000 0.852 276 N CB -0.122 37.967 38.487 -0.664 0.000 0.998 276 N HN 0.138 nan 8.380 nan 0.000 0.424 277 L N 1.345 122.460 121.223 -0.181 0.000 2.083 277 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 277 L C 2.324 179.150 176.870 -0.074 0.000 1.083 277 L CA 1.310 56.084 54.840 -0.110 0.000 0.752 277 L CB -0.755 41.245 42.059 -0.098 0.000 0.899 277 L HN 0.202 nan 8.230 nan 0.000 0.433 278 Q N -0.564 119.132 119.800 -0.173 0.000 2.096 278 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 278 Q C 2.256 178.313 176.000 0.095 0.000 0.982 278 Q CA 1.544 57.229 55.803 -0.196 0.000 0.850 278 Q CB -0.174 28.246 28.738 -0.529 0.000 0.901 278 Q HN 0.316 nan 8.270 nan 0.000 0.422 279 M N -0.379 119.249 119.600 0.047 0.000 2.175 279 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 279 M C 1.955 178.315 176.300 0.099 0.000 1.063 279 M CA 1.157 56.509 55.300 0.086 0.000 1.119 279 M CB -0.117 32.497 32.600 0.023 0.000 1.377 279 M HN 0.010 nan 8.290 nan 0.000 0.415 280 V N -1.137 118.820 119.914 0.071 0.000 2.270 280 V HA -0.301 3.819 4.120 -0.001 0.000 0.245 280 V C 2.321 178.525 176.094 0.182 0.000 1.043 280 V CA 2.302 64.659 62.300 0.096 0.000 1.014 280 V CB -1.083 30.764 31.823 0.041 0.000 0.645 280 V HN 0.517 nan 8.190 nan 0.000 0.447 281 H N 0.959 120.103 119.070 0.123 0.000 2.319 281 H HA -0.259 4.296 4.556 -0.002 0.000 0.299 281 H C 2.415 177.870 175.328 0.213 0.000 1.092 281 H CA 2.435 58.584 56.048 0.167 0.000 1.302 281 H CB -0.196 29.655 29.762 0.148 0.000 1.373 281 H HN 0.630 nan 8.280 nan 0.000 0.497 282 Q N -0.214 119.762 119.800 0.294 0.000 2.226 282 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 282 Q C 0.554 176.665 176.000 0.186 0.000 0.975 282 Q CA 1.891 57.873 55.803 0.299 0.000 0.866 282 Q CB -0.029 28.941 28.738 0.386 0.000 0.915 282 Q HN 0.544 nan 8.270 nan 0.000 0.440 283 N N -1.030 117.746 118.700 0.127 0.000 2.338 283 N HA 0.172 4.912 4.740 -0.001 0.000 0.251 283 N C -0.154 175.403 175.510 0.078 0.000 1.199 283 N CA -0.250 52.850 53.050 0.084 0.000 0.879 283 N CB 1.033 39.563 38.487 0.071 0.000 1.159 283 N HN 0.280 nan 8.380 nan 0.000 0.514 284 C N -1.141 118.200 119.300 0.067 0.000 2.503 284 C HA 0.259 4.718 4.460 -0.001 0.000 0.344 284 C C 1.872 176.872 174.990 0.017 0.000 1.610 284 C CA 0.350 59.410 59.018 0.069 0.000 2.351 284 C CB -0.360 27.465 27.740 0.141 0.000 2.044 284 C HN 0.262 nan 8.230 nan 0.000 0.680 285 V N -2.415 117.458 119.914 -0.067 0.000 3.562 285 V HA 0.326 4.445 4.120 -0.001 0.000 0.270 285 V C 1.275 177.359 176.094 -0.016 0.000 1.418 285 V CA 1.321 63.593 62.300 -0.046 0.000 1.033 285 V CB -0.792 31.003 31.823 -0.046 0.000 0.820 285 V HN 0.783 nan 8.190 nan 0.000 0.441 286 Y N 0.620 120.742 120.300 -0.296 0.000 2.818 286 Y HA -0.392 4.156 4.550 -0.003 0.000 0.487 286 Y C 0.714 176.558 175.900 -0.094 0.000 1.146 286 Y CA 2.386 60.370 58.100 -0.195 0.000 2.839 286 Y CB -1.334 37.059 38.460 -0.112 0.000 0.893 286 Y HN 0.633 nan 8.280 nan 0.000 0.545 287 T N 0.077 114.469 114.554 -0.270 0.000 2.821 287 T HA 0.633 4.982 4.350 -0.001 0.000 0.306 287 T C -1.181 173.561 174.700 0.069 0.000 1.313 287 T CA -0.031 61.964 62.100 -0.175 0.000 1.012 287 T CB 1.104 69.783 68.868 -0.315 0.000 1.298 287 T HN 0.472 nan 8.240 nan 0.000 0.502 288 C N 1.944 121.321 119.300 0.129 0.000 2.505 288 C HA 0.912 5.371 4.460 -0.001 0.000 0.358 288 C C 0.948 175.992 174.990 0.090 0.000 1.226 288 C CA -0.898 58.201 59.018 0.135 0.000 1.900 288 C CB 0.773 28.621 27.740 0.180 0.000 2.306 288 C HN 1.114 nan 8.230 nan 0.000 0.512 289 A N 1.158 124.008 122.820 0.051 0.000 2.567 289 A HA 0.328 4.647 4.320 -0.001 0.000 0.240 289 A C 1.369 178.921 177.584 -0.055 0.000 1.053 289 A CA 0.876 52.906 52.037 -0.012 0.000 0.755 289 A CB 0.018 18.984 19.000 -0.058 0.000 0.978 289 A HN 1.137 nan 8.150 nan 0.000 0.507 290 T N 0.086 114.588 114.554 -0.086 0.000 2.894 290 T HA 0.021 4.370 4.350 -0.001 0.000 0.258 290 T C -0.520 174.020 174.700 -0.266 0.000 1.043 290 T CA 1.039 63.029 62.100 -0.184 0.000 1.141 290 T CB -1.034 67.763 68.868 -0.119 0.000 0.873 290 T HN 0.518 nan 8.240 nan 0.000 0.449 291 P HA 0.122 nan 4.420 nan 0.000 0.219 291 P C 1.596 178.723 177.300 -0.287 0.000 1.150 291 P CA 0.775 63.739 63.100 -0.227 0.000 0.814 291 P CB -0.212 31.367 31.700 -0.201 0.000 0.787 292 I N -0.326 120.055 120.570 -0.315 0.000 2.286 292 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 292 I C 2.716 178.733 176.117 -0.166 0.000 1.104 292 I CA 1.283 62.337 61.300 -0.410 0.000 1.397 292 I CB -0.747 37.020 38.000 -0.388 0.000 1.072 292 I HN -0.076 nan 8.210 nan 0.000 0.417 293 Q N 0.333 120.077 119.800 -0.094 0.000 2.170 293 Q HA -0.265 4.075 4.340 -0.001 0.000 0.203 293 Q C 2.050 178.059 176.000 0.015 0.000 0.976 293 Q CA 1.564 57.386 55.803 0.032 0.000 0.858 293 Q CB -0.082 28.673 28.738 0.028 0.000 0.907 293 Q HN 0.409 nan 8.270 nan 0.000 0.433 294 E N 0.805 120.894 120.200 -0.184 0.000 2.072 294 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 294 E C 1.767 178.385 176.600 0.029 0.000 0.985 294 E CA 1.257 57.627 56.400 -0.051 0.000 0.801 294 E CB -0.136 29.495 29.700 -0.115 0.000 0.750 294 E HN 0.310 nan 8.360 nan 0.000 0.452 295 A N 0.491 123.289 122.820 -0.037 0.000 1.902 295 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 295 A C 2.279 179.922 177.584 0.099 0.000 1.181 295 A CA 1.463 53.510 52.037 0.015 0.000 0.623 295 A CB -0.652 18.293 19.000 -0.092 0.000 0.818 295 A HN 0.365 nan 8.150 nan 0.000 0.443 296 I N -0.269 120.398 120.570 0.161 0.000 2.315 296 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 296 I C 2.910 179.150 176.117 0.205 0.000 1.117 296 I CA 0.901 62.288 61.300 0.145 0.000 1.404 296 I CB -0.253 37.986 38.000 0.398 0.000 1.071 296 I HN 0.344 nan 8.210 nan 0.000 0.419 297 A N 0.640 123.621 122.820 0.268 0.000 1.902 297 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 297 A C 2.493 180.214 177.584 0.228 0.000 1.181 297 A CA 2.029 54.251 52.037 0.308 0.000 0.623 297 A CB -1.135 18.026 19.000 0.268 0.000 0.818 297 A HN 0.368 nan 8.150 nan 0.000 0.443 298 V N -0.924 119.075 119.914 0.142 0.000 2.490 298 V HA -0.053 4.066 4.120 -0.001 0.000 0.250 298 V C 2.200 178.342 176.094 0.080 0.000 1.061 298 V CA 2.384 64.743 62.300 0.099 0.000 1.064 298 V CB -1.463 30.405 31.823 0.075 0.000 0.670 298 V HN 0.425 nan 8.190 nan 0.000 0.461 299 G N -0.659 108.152 108.800 0.019 0.000 2.418 299 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 299 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 299 G C 1.443 176.408 174.900 0.108 0.000 1.158 299 G CA 1.163 46.234 45.100 -0.048 0.000 0.771 299 G HN 0.567 nan 8.290 nan 0.000 0.545 300 F N 0.989 121.123 119.950 0.306 0.000 2.146 300 F HA 0.028 4.554 4.527 -0.001 0.000 0.298 300 F C 2.854 178.745 175.800 0.151 0.000 1.096 300 F CA 1.343 59.560 58.000 0.363 0.000 1.275 300 F CB -0.009 39.170 39.000 0.298 0.000 1.008 300 F HN 0.174 nan 8.300 nan 0.000 0.480 301 E N -0.437 119.922 120.200 0.265 0.000 2.118 301 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 301 E C 2.079 178.701 176.600 0.037 0.000 0.992 301 E CA 1.781 58.256 56.400 0.126 0.000 0.804 301 E CB -0.374 29.379 29.700 0.088 0.000 0.741 301 E HN 0.336 nan 8.360 nan 0.000 0.458 302 T N 1.177 115.714 114.554 -0.027 0.000 2.674 302 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 302 T C 1.636 176.219 174.700 -0.194 0.000 1.039 302 T CA 1.047 63.036 62.100 -0.185 0.000 1.150 302 T CB -0.096 68.504 68.868 -0.447 0.000 0.864 302 T HN 0.081 nan 8.240 nan 0.000 0.427 303 E N 0.823 120.921 120.200 -0.169 0.000 2.150 303 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 303 E C 2.184 178.731 176.600 -0.088 0.000 0.985 303 E CA 0.420 56.672 56.400 -0.247 0.000 0.814 303 E CB -0.390 28.963 29.700 -0.578 0.000 0.752 303 E HN 0.264 nan 8.360 nan 0.000 0.466 304 L N 1.302 122.547 121.223 0.037 0.000 2.079 304 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 304 L C 1.930 178.806 176.870 0.011 0.000 1.081 304 L CA 1.662 56.541 54.840 0.065 0.000 0.752 304 L CB -0.535 41.572 42.059 0.081 0.000 0.896 304 L HN 0.035 nan 8.230 nan 0.000 0.433 305 K N -0.277 120.111 120.400 -0.020 0.000 2.504 305 K HA -0.030 4.289 4.320 -0.001 0.000 0.195 305 K C 0.842 177.419 176.600 -0.038 0.000 1.036 305 K CA 0.550 56.819 56.287 -0.030 0.000 0.984 305 K CB 0.082 32.556 32.500 -0.044 0.000 0.788 305 K HN 0.412 nan 8.250 nan 0.000 0.488 306 R N -0.521 119.949 120.500 -0.050 0.000 2.582 306 R HA 0.130 4.469 4.340 -0.001 0.000 0.453 306 R C 0.770 177.049 176.300 -0.035 0.000 0.969 306 R CA -0.258 55.813 56.100 -0.048 0.000 1.113 306 R CB -0.349 29.907 30.300 -0.072 0.000 1.507 306 R HN -0.110 nan 8.270 nan 0.000 0.587 307 L N 2.021 123.238 121.223 -0.009 0.000 2.189 307 L HA -0.140 4.199 4.340 -0.001 0.000 0.214 307 L C 1.515 178.410 176.870 0.041 0.000 1.097 307 L CA 1.775 56.635 54.840 0.033 0.000 0.764 307 L CB 0.003 42.103 42.059 0.068 0.000 0.900 307 L HN 0.275 nan 8.230 nan 0.000 0.436 308 K N -2.235 118.179 120.400 0.024 0.000 2.372 308 K HA 0.242 4.561 4.320 -0.001 0.000 0.200 308 K C 0.478 177.090 176.600 0.020 0.000 1.022 308 K CA 0.040 56.344 56.287 0.028 0.000 1.125 308 K CB 0.117 32.630 32.500 0.022 0.000 0.855 308 K HN 0.074 nan 8.250 nan 0.000 0.524 309 S N 3.046 118.753 115.700 0.011 0.000 2.541 309 S HA 0.286 4.755 4.470 -0.001 0.000 0.283 309 S C -1.906 172.704 174.600 0.017 0.000 1.196 309 S CA -1.344 56.861 58.200 0.008 0.000 1.062 309 S CB 1.713 64.909 63.200 -0.006 0.000 1.009 309 S HN -0.023 nan 8.310 nan 0.000 0.502 310 P HA -0.055 nan 4.420 nan 0.000 0.222 310 P C 0.302 177.626 177.300 0.040 0.000 1.147 310 P CA 0.829 63.949 63.100 0.034 0.000 0.790 310 P CB 0.017 31.737 31.700 0.034 0.000 0.780 311 E N -1.422 118.797 120.200 0.031 0.000 2.481 311 E HA 0.001 4.350 4.350 -0.001 0.000 0.195 311 E C 0.622 177.245 176.600 0.038 0.000 1.047 311 E CA -0.146 56.280 56.400 0.044 0.000 0.867 311 E CB -1.150 28.567 29.700 0.028 0.000 0.858 311 E HN 0.122 nan 8.360 nan 0.000 0.513 312 C N 1.534 120.834 119.300 0.000 0.000 2.633 312 C HA -0.022 4.437 4.460 -0.001 0.000 0.415 312 C C 1.524 176.513 174.990 -0.003 0.000 1.393 312 C CA -0.459 58.522 59.018 -0.062 0.000 1.700 312 C CB -0.851 26.835 27.740 -0.091 0.000 2.541 312 C HN 0.506 nan 8.230 nan 0.000 0.603 313 Y N 4.914 125.114 120.300 -0.166 0.000 2.315 313 Y HA -0.071 4.478 4.550 -0.002 0.000 0.288 313 Y C 1.599 177.511 175.900 0.019 0.000 1.154 313 Y CA 1.932 60.005 58.100 -0.044 0.000 1.229 313 Y CB -0.443 38.034 38.460 0.029 0.000 0.980 313 Y HN 0.815 nan 8.280 nan 0.000 0.540 314 F N -0.340 119.527 119.950 -0.139 0.000 2.365 314 F HA -0.152 4.374 4.527 -0.001 0.000 0.300 314 F C 1.899 177.616 175.800 -0.139 0.000 1.090 314 F CA 0.858 58.675 58.000 -0.305 0.000 1.408 314 F CB -0.901 37.861 39.000 -0.397 0.000 1.060 314 F HN 0.142 nan 8.300 nan 0.000 0.534 315 N N -0.735 118.013 118.700 0.080 0.000 2.432 315 N HA -0.057 4.682 4.740 -0.001 0.000 0.174 315 N C 2.014 177.544 175.510 0.033 0.000 1.037 315 N CA 1.238 54.327 53.050 0.064 0.000 0.892 315 N CB -0.445 38.080 38.487 0.063 0.000 1.049 315 N HN 0.258 nan 8.380 nan 0.000 0.442 316 S N 0.467 116.178 115.700 0.017 0.000 2.458 316 S HA 0.064 4.534 4.470 -0.001 0.000 0.223 316 S C 1.984 176.581 174.600 -0.004 0.000 1.019 316 S CA -0.094 58.133 58.200 0.044 0.000 0.937 316 S CB -0.272 63.001 63.200 0.121 0.000 0.788 316 S HN 0.172 nan 8.310 nan 0.000 0.511 317 I N 3.320 123.779 120.570 -0.186 0.000 2.194 317 I HA -0.246 3.924 4.170 -0.001 0.000 0.246 317 I C 2.571 178.653 176.117 -0.059 0.000 1.093 317 I CA 1.878 63.028 61.300 -0.250 0.000 1.355 317 I CB -0.466 37.225 38.000 -0.516 0.000 1.046 317 I HN 0.550 nan 8.210 nan 0.000 0.413 318 S N 0.142 115.830 115.700 -0.021 0.000 2.368 318 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 318 S C 2.269 177.037 174.600 0.281 0.000 1.030 318 S CA 0.917 59.179 58.200 0.105 0.000 0.999 318 S CB -1.733 61.490 63.200 0.037 0.000 0.844 318 S HN 0.537 nan 8.310 nan 0.000 0.459 319 G N 1.410 110.311 108.800 0.169 0.000 2.440 319 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 319 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 319 G C 1.358 176.342 174.900 0.141 0.000 1.154 319 G CA 0.934 46.122 45.100 0.148 0.000 0.767 319 G HN 0.699 nan 8.290 nan 0.000 0.552 320 E N -0.450 119.837 120.200 0.144 0.000 2.051 320 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 320 E C 2.306 179.014 176.600 0.180 0.000 0.991 320 E CA 0.721 57.216 56.400 0.159 0.000 0.799 320 E CB -0.116 29.697 29.700 0.189 0.000 0.748 320 E HN 0.275 nan 8.360 nan 0.000 0.449 321 L N 0.556 121.910 121.223 0.218 0.000 2.240 321 L HA 0.004 4.343 4.340 -0.001 0.000 0.211 321 L C 2.304 179.295 176.870 0.202 0.000 1.106 321 L CA 1.294 56.329 54.840 0.324 0.000 0.793 321 L CB -0.733 41.607 42.059 0.469 0.000 0.927 321 L HN 0.351 nan 8.230 nan 0.000 0.446 322 M N -0.939 118.722 119.600 0.102 0.000 2.159 322 M HA -0.204 4.275 4.480 -0.001 0.000 0.263 322 M C 2.205 178.354 176.300 -0.251 0.000 1.063 322 M CA 1.810 56.905 55.300 -0.342 0.000 1.110 322 M CB -0.006 32.495 32.600 -0.166 0.000 1.374 322 M HN 0.240 nan 8.290 nan 0.000 0.411 323 A N 0.634 123.406 122.820 -0.080 0.000 1.908 323 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 323 A C 2.029 179.579 177.584 -0.057 0.000 1.181 323 A CA 1.990 53.996 52.037 -0.053 0.000 0.627 323 A CB -0.558 18.440 19.000 -0.003 0.000 0.818 323 A HN 0.558 nan 8.150 nan 0.000 0.445 324 K N -0.876 119.505 120.400 -0.031 0.000 2.057 324 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 324 K C 2.415 178.839 176.600 -0.293 0.000 1.050 324 K CA 1.149 57.447 56.287 0.018 0.000 0.935 324 K CB -0.204 32.449 32.500 0.256 0.000 0.715 324 K HN 0.393 nan 8.250 nan 0.000 0.439 325 R N 1.652 121.672 120.500 -0.799 0.000 2.080 325 R HA -0.182 4.157 4.340 -0.001 0.000 0.236 325 R C 1.115 177.043 176.300 -0.621 0.000 1.137 325 R CA 2.109 57.411 56.100 -1.331 0.000 0.943 325 R CB -0.384 29.119 30.300 -1.329 0.000 0.846 325 R HN 0.162 nan 8.270 nan 0.000 0.431 326 D N -0.470 119.699 120.400 -0.384 0.000 2.178 326 D HA -0.173 4.467 4.640 -0.001 0.000 0.201 326 D C 1.641 177.862 176.300 -0.132 0.000 0.980 326 D CA 0.960 54.830 54.000 -0.216 0.000 0.842 326 D CB -0.426 40.294 40.800 -0.134 0.000 0.948 326 D HN 0.314 nan 8.370 nan 0.000 0.472 327 Y N 0.879 121.060 120.300 -0.198 0.000 2.184 327 Y HA -0.116 4.433 4.550 -0.001 0.000 0.290 327 Y C 2.383 178.138 175.900 -0.242 0.000 1.129 327 Y CA 1.394 59.438 58.100 -0.093 0.000 1.144 327 Y CB -0.233 38.236 38.460 0.015 0.000 0.995 327 Y HN -0.128 nan 8.280 nan 0.000 0.513 328 M N -0.250 119.127 119.600 -0.373 0.000 2.132 328 M HA -0.108 4.371 4.480 -0.001 0.000 0.263 328 M C 2.221 177.990 176.300 -0.884 0.000 1.065 328 M CA 2.035 56.711 55.300 -1.039 0.000 1.122 328 M CB -0.277 32.054 32.600 -0.448 0.000 1.365 328 M HN 0.287 nan 8.290 nan 0.000 0.411 329 A N -0.352 122.194 122.820 -0.456 0.000 1.908 329 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 329 A C 2.244 179.680 177.584 -0.246 0.000 1.181 329 A CA 2.235 54.109 52.037 -0.271 0.000 0.627 329 A CB -1.211 17.683 19.000 -0.175 0.000 0.818 329 A HN 0.666 nan 8.150 nan 0.000 0.445 330 S N -0.364 115.172 115.700 -0.274 0.000 2.368 330 S HA -0.141 4.328 4.470 -0.001 0.000 0.224 330 S C 1.787 176.306 174.600 -0.135 0.000 1.029 330 S CA 1.777 59.871 58.200 -0.176 0.000 0.988 330 S CB -0.609 62.495 63.200 -0.158 0.000 0.838 330 S HN 0.858 nan 8.310 nan 0.000 0.462 331 F N 1.082 120.904 119.950 -0.213 0.000 2.456 331 F HA 0.331 4.857 4.527 -0.001 0.000 0.298 331 F C 1.654 177.425 175.800 -0.049 0.000 1.104 331 F CA 0.172 58.071 58.000 -0.169 0.000 1.435 331 F CB -0.759 38.082 39.000 -0.266 0.000 1.078 331 F HN 0.158 nan 8.300 nan 0.000 0.546 332 L N 0.766 121.955 121.223 -0.056 0.000 2.044 332 L HA -0.017 4.322 4.340 -0.001 0.000 0.205 332 L C 2.947 179.892 176.870 0.125 0.000 1.075 332 L CA 1.143 56.042 54.840 0.098 0.000 0.747 332 L CB -1.116 40.956 42.059 0.022 0.000 0.903 332 L HN 0.302 nan 8.230 nan 0.000 0.435 333 A N -0.102 122.751 122.820 0.054 0.000 1.940 333 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 333 A C 2.273 179.897 177.584 0.066 0.000 1.176 333 A CA 1.929 54.001 52.037 0.058 0.000 0.631 333 A CB -0.570 18.444 19.000 0.023 0.000 0.814 333 A HN 0.516 nan 8.150 nan 0.000 0.446 334 E N 0.588 120.831 120.200 0.072 0.000 2.038 334 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 334 E C 1.819 178.469 176.600 0.084 0.000 1.000 334 E CA 2.231 58.675 56.400 0.072 0.000 0.803 334 E CB -0.406 29.346 29.700 0.087 0.000 0.750 334 E HN 0.384 nan 8.360 nan 0.000 0.448 335 V N -0.285 119.713 119.914 0.139 0.000 2.913 335 V HA 0.029 4.149 4.120 -0.001 0.000 0.260 335 V C 1.889 178.051 176.094 0.114 0.000 1.098 335 V CA 1.236 63.626 62.300 0.149 0.000 1.121 335 V CB -0.427 31.571 31.823 0.292 0.000 0.714 335 V HN 0.575 nan 8.190 nan 0.000 0.487 336 G N -1.105 107.763 108.800 0.114 0.000 2.205 336 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.180 336 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.180 336 G C 0.012 174.980 174.900 0.114 0.000 1.004 336 G CA -0.077 45.074 45.100 0.084 0.000 0.670 336 G HN 0.339 nan 8.290 nan 0.000 0.496 337 M N 0.316 120.018 119.600 0.170 0.000 2.227 337 M HA 0.353 4.832 4.480 -0.001 0.000 0.316 337 M C 0.181 176.558 176.300 0.128 0.000 1.144 337 M CA -0.003 55.407 55.300 0.183 0.000 1.121 337 M CB 0.633 33.409 32.600 0.294 0.000 1.440 337 M HN 0.171 nan 8.290 nan 0.000 0.473 338 N N 2.070 120.840 118.700 0.116 0.000 2.626 338 N HA 0.352 5.091 4.740 -0.001 0.000 0.242 338 N C -2.601 173.019 175.510 0.183 0.000 1.005 338 N CA -1.309 51.809 53.050 0.114 0.000 0.905 338 N CB 0.936 39.469 38.487 0.076 0.000 1.128 338 N HN 0.295 nan 8.380 nan 0.000 0.512 339 P HA 0.112 nan 4.420 nan 0.000 0.279 339 P C -0.574 176.856 177.300 0.217 0.000 1.239 339 P CA -0.257 62.966 63.100 0.205 0.000 0.789 339 P CB 1.108 32.883 31.700 0.125 0.000 0.933 340 T N 2.361 117.074 114.554 0.266 0.000 2.723 340 T HA 0.192 4.542 4.350 -0.001 0.000 0.297 340 T C 0.297 175.092 174.700 0.159 0.000 0.925 340 T CA -0.231 62.022 62.100 0.256 0.000 1.030 340 T CB -0.064 68.977 68.868 0.288 0.000 0.905 340 T HN 0.084 nan 8.240 nan 0.000 0.502 341 V N 8.867 128.859 119.914 0.130 0.000 2.446 341 V HA 0.182 4.301 4.120 -0.001 0.000 0.276 341 V C -1.645 174.511 176.094 0.103 0.000 1.030 341 V CA -1.631 60.721 62.300 0.088 0.000 1.033 341 V CB -0.014 31.846 31.823 0.061 0.000 0.993 341 V HN 0.685 nan 8.190 nan 0.000 0.477 342 P HA 0.196 nan 4.420 nan 0.000 0.275 342 P C -0.090 177.359 177.300 0.249 0.000 1.228 342 P CA -0.296 62.906 63.100 0.169 0.000 0.786 342 P CB 1.079 32.948 31.700 0.282 0.000 0.927 343 Q N 0.354 120.205 119.800 0.084 0.000 2.398 343 Q HA 0.259 4.598 4.340 -0.001 0.000 0.204 343 Q C 0.975 177.082 176.000 0.178 0.000 0.932 343 Q CA 0.480 56.276 55.803 -0.011 0.000 0.916 343 Q CB 0.289 28.614 28.738 -0.688 0.000 1.024 343 Q HN 0.673 nan 8.270 nan 0.000 0.504 344 G N -1.429 107.403 108.800 0.055 0.000 2.623 344 G HA2 0.532 4.491 3.960 -0.001 0.000 0.290 344 G HA3 0.532 4.491 3.960 -0.001 0.000 0.290 344 G C -0.666 174.094 174.900 -0.234 0.000 1.437 344 G CA -0.219 44.712 45.100 -0.281 0.000 0.798 344 G HN 0.231 nan 8.290 nan 0.000 0.488 345 G N -1.126 107.402 108.800 -0.454 0.000 2.725 345 G HA2 0.174 4.134 3.960 -0.001 0.000 0.220 345 G HA3 0.174 4.134 3.960 -0.001 0.000 0.220 345 G C 0.131 174.786 174.900 -0.408 0.000 1.357 345 G CA 0.637 45.355 45.100 -0.636 0.000 0.866 345 G HN 2.242 nan 8.290 nan 0.000 0.548 346 Y N -2.772 117.093 120.300 -0.724 0.000 2.719 346 Y HA 0.747 5.297 4.550 -0.001 0.000 0.251 346 Y C 0.134 175.141 175.900 -1.489 0.000 1.159 346 Y CA -1.271 56.087 58.100 -1.237 0.000 1.166 346 Y CB 0.143 38.020 38.460 -0.973 0.000 1.219 346 Y HN 0.319 nan 8.280 nan 0.000 0.551 347 F N 2.674 122.357 119.950 -0.444 0.000 2.492 347 F HA 0.651 5.177 4.527 -0.001 0.000 0.327 347 F C -0.110 175.750 175.800 0.101 0.000 1.079 347 F CA -1.782 56.117 58.000 -0.167 0.000 0.967 347 F CB 2.082 40.989 39.000 -0.156 0.000 1.169 347 F HN 0.067 nan 8.300 nan 0.000 0.472 348 M N 2.754 122.630 119.600 0.460 0.000 2.327 348 M HA 0.664 5.143 4.480 -0.001 0.000 0.298 348 M C -2.107 174.371 176.300 0.296 0.000 1.065 348 M CA -0.573 54.974 55.300 0.411 0.000 0.916 348 M CB 1.713 34.620 32.600 0.511 0.000 1.630 348 M HN 0.314 nan 8.290 nan 0.000 0.442 349 V N 3.995 124.023 119.914 0.190 0.000 2.472 349 V HA 0.921 5.040 4.120 -0.001 0.000 0.290 349 V C -0.321 175.972 176.094 0.332 0.000 1.037 349 V CA -0.362 62.049 62.300 0.184 0.000 0.908 349 V CB 1.466 33.278 31.823 -0.019 0.000 0.985 349 V HN 0.940 nan 8.190 nan 0.000 0.454 350 A N 3.269 126.345 122.820 0.427 0.000 2.449 350 A HA 0.651 4.970 4.320 -0.001 0.000 0.302 350 A C -1.046 176.787 177.584 0.415 0.000 1.048 350 A CA -0.609 51.692 52.037 0.441 0.000 0.708 350 A CB 1.563 20.813 19.000 0.417 0.000 1.274 350 A HN 0.713 nan 8.150 nan 0.000 0.410 351 D N 3.268 123.783 120.400 0.191 0.000 2.339 351 D HA 0.281 4.920 4.640 -0.001 0.000 0.241 351 D C -0.212 175.993 176.300 -0.158 0.000 1.183 351 D CA -0.144 53.651 54.000 -0.343 0.000 0.859 351 D CB 0.356 40.859 40.800 -0.495 0.000 1.067 351 D HN 0.468 nan 8.370 nan 0.000 0.484 352 W N 3.533 124.654 121.300 -0.298 0.000 2.338 352 W HA 0.357 5.016 4.660 -0.002 0.000 0.307 352 W C -0.171 176.173 176.519 -0.292 0.000 1.167 352 W CA -1.193 55.982 57.345 -0.285 0.000 1.208 352 W CB 0.035 29.114 29.460 -0.636 0.000 1.228 352 W HN 0.394 nan 8.180 nan 0.000 0.499 353 S N 1.396 117.070 115.700 -0.042 0.000 2.741 353 S HA 0.227 4.696 4.470 -0.001 0.000 0.247 353 S C 0.142 174.762 174.600 0.032 0.000 1.050 353 S CA -0.332 57.805 58.200 -0.105 0.000 1.025 353 S CB -0.246 62.880 63.200 -0.122 0.000 0.897 353 S HN 0.327 nan 8.310 nan 0.000 0.508 354 S N 1.708 117.515 115.700 0.178 0.000 2.602 354 S HA 0.428 4.897 4.470 -0.001 0.000 0.257 354 S C 0.218 174.936 174.600 0.196 0.000 1.250 354 S CA -0.625 57.706 58.200 0.219 0.000 0.986 354 S CB -0.127 63.340 63.200 0.446 0.000 1.040 354 S HN 0.561 nan 8.310 nan 0.000 0.562 355 L N 2.508 123.831 121.223 0.166 0.000 2.742 355 L HA 0.063 4.402 4.340 -0.001 0.000 0.275 355 L C 0.366 177.306 176.870 0.117 0.000 1.141 355 L CA -0.402 54.484 54.840 0.078 0.000 0.987 355 L CB -1.079 40.984 42.059 0.006 0.000 1.319 355 L HN 0.402 nan 8.230 nan 0.000 0.478 356 D N 1.300 121.789 120.400 0.148 0.000 1.864 356 D HA -0.103 4.536 4.640 -0.001 0.000 0.255 356 D C 0.959 177.338 176.300 0.131 0.000 1.119 356 D CA 0.236 54.375 54.000 0.232 0.000 0.941 356 D CB 0.069 40.904 40.800 0.057 0.000 1.300 356 D HN 0.419 nan 8.370 nan 0.000 0.485 357 S N 0.274 116.035 115.700 0.101 0.000 3.227 357 S HA 0.016 4.485 4.470 -0.001 0.000 0.249 357 S C 0.545 175.153 174.600 0.013 0.000 1.322 357 S CA -0.182 58.052 58.200 0.057 0.000 1.253 357 S CB -0.610 62.627 63.200 0.063 0.000 1.076 357 S HN 0.162 nan 8.310 nan 0.000 0.471 358 K N -0.165 120.230 120.400 -0.009 0.000 2.836 358 K HA 0.352 4.671 4.320 -0.001 0.000 0.300 358 K C 1.439 178.025 176.600 -0.024 0.000 1.004 358 K CA -0.698 55.580 56.287 -0.015 0.000 1.140 358 K CB -0.589 31.902 32.500 -0.014 0.000 1.458 358 K HN -0.059 nan 8.250 nan 0.000 0.550 359 V N 2.210 122.118 119.914 -0.010 0.000 2.439 359 V HA -0.267 3.852 4.120 -0.001 0.000 0.253 359 V C 1.668 177.763 176.094 0.001 0.000 1.074 359 V CA 2.749 65.055 62.300 0.011 0.000 1.076 359 V CB -0.932 30.912 31.823 0.034 0.000 0.664 359 V HN 0.801 nan 8.190 nan 0.000 0.461 360 D N -0.887 119.460 120.400 -0.088 0.000 2.213 360 D HA -0.007 4.633 4.640 -0.001 0.000 0.205 360 D C 0.926 177.051 176.300 -0.291 0.000 0.961 360 D CA 0.460 54.327 54.000 -0.222 0.000 0.853 360 D CB -0.282 40.118 40.800 -0.666 0.000 0.967 360 D HN 0.439 nan 8.370 nan 0.000 0.496 361 L N -0.378 120.722 121.223 -0.206 0.000 2.357 361 L HA 0.504 4.843 4.340 -0.001 0.000 0.273 361 L C 0.022 176.894 176.870 0.002 0.000 1.080 361 L CA -0.275 54.507 54.840 -0.096 0.000 0.803 361 L CB 1.736 43.767 42.059 -0.048 0.000 1.174 361 L HN -0.054 nan 8.230 nan 0.000 0.443 362 T N 1.360 115.938 114.554 0.040 0.000 3.840 362 T HA 0.104 4.453 4.350 -0.001 0.000 0.185 362 T C -0.507 174.227 174.700 0.056 0.000 0.527 362 T CA -0.390 61.738 62.100 0.047 0.000 0.882 362 T CB -0.154 68.741 68.868 0.044 0.000 1.365 362 T HN 0.832 nan 8.240 nan 0.000 0.507 363 Q N 1.129 120.962 119.800 0.054 0.000 2.880 363 Q HA 0.290 4.629 4.340 -0.001 0.000 0.213 363 Q C 0.148 176.171 176.000 0.038 0.000 1.071 363 Q CA -0.690 55.144 55.803 0.052 0.000 0.410 363 Q CB 0.073 28.851 28.738 0.068 0.000 4.879 363 Q HN 0.628 nan 8.270 nan 0.000 0.281 364 E N 3.134 123.358 120.200 0.040 0.000 2.594 364 E HA 0.045 4.395 4.350 -0.001 0.000 0.300 364 E C 0.566 177.173 176.600 0.012 0.000 1.568 364 E CA 0.411 56.819 56.400 0.013 0.000 1.811 364 E CB -0.270 29.425 29.700 -0.009 0.000 1.458 364 E HN 0.496 nan 8.360 nan 0.000 0.470 365 T N -0.764 113.804 114.554 0.022 0.000 2.685 365 T HA -0.335 4.014 4.350 -0.001 0.000 0.268 365 T C 1.462 176.168 174.700 0.009 0.000 1.034 365 T CA 1.763 63.878 62.100 0.025 0.000 1.149 365 T CB -0.321 68.560 68.868 0.022 0.000 0.860 365 T HN 0.392 nan 8.240 nan 0.000 0.449 366 D N 2.690 123.086 120.400 -0.006 0.000 2.104 366 D HA -0.013 4.626 4.640 -0.001 0.000 0.194 366 D C 1.633 177.913 176.300 -0.033 0.000 0.994 366 D CA 1.353 55.342 54.000 -0.018 0.000 0.830 366 D CB -0.674 40.112 40.800 -0.023 0.000 0.959 366 D HN 0.602 nan 8.370 nan 0.000 0.452 367 A N 0.152 122.939 122.820 -0.055 0.000 2.464 367 A HA 0.183 4.502 4.320 -0.001 0.000 0.274 367 A C 0.617 178.160 177.584 -0.069 0.000 1.633 367 A CA 0.592 52.564 52.037 -0.109 0.000 1.015 367 A CB -0.036 18.855 19.000 -0.183 0.000 1.454 367 A HN 0.288 nan 8.150 nan 0.000 0.665 368 R N -0.893 119.557 120.500 -0.083 0.000 2.711 368 R HA 0.362 4.701 4.340 -0.001 0.000 0.284 368 R C 0.285 176.686 176.300 0.167 0.000 0.968 368 R CA -0.702 55.418 56.100 0.032 0.000 0.924 368 R CB 1.242 31.556 30.300 0.023 0.000 1.162 368 R HN 0.669 nan 8.270 nan 0.000 0.465 369 K N 0.893 121.418 120.400 0.208 0.000 2.209 369 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 369 K C 1.087 177.981 176.600 0.490 0.000 1.048 369 K CA 1.747 58.234 56.287 0.333 0.000 0.940 369 K CB 0.104 32.813 32.500 0.349 0.000 0.729 369 K HN 0.606 nan 8.250 nan 0.000 0.451 370 D N 0.140 120.831 120.400 0.485 0.000 2.224 370 D HA -0.180 4.459 4.640 -0.001 0.000 0.205 370 D C 1.619 178.101 176.300 0.304 0.000 0.965 370 D CA 1.064 55.352 54.000 0.480 0.000 0.852 370 D CB -0.458 40.589 40.800 0.411 0.000 0.947 370 D HN 0.198 nan 8.370 nan 0.000 0.494 371 Y N 1.338 121.725 120.300 0.146 0.000 2.200 371 Y HA 0.004 4.553 4.550 -0.002 0.000 0.290 371 Y C 2.779 178.754 175.900 0.124 0.000 1.137 371 Y CA 1.058 59.244 58.100 0.144 0.000 1.163 371 Y CB -0.296 38.224 38.460 0.100 0.000 0.988 371 Y HN -0.130 nan 8.280 nan 0.000 0.518 372 R N -1.089 119.579 120.500 0.281 0.000 2.073 372 R HA -0.188 4.151 4.340 -0.001 0.000 0.234 372 R C 2.152 178.525 176.300 0.121 0.000 1.134 372 R CA 1.886 58.091 56.100 0.175 0.000 0.952 372 R CB -0.760 29.635 30.300 0.159 0.000 0.850 372 R HN 0.327 nan 8.270 nan 0.000 0.433 373 F N 0.980 120.846 119.950 -0.139 0.000 2.113 373 F HA -0.161 4.365 4.527 -0.002 0.000 0.297 373 F C 2.074 177.773 175.800 -0.168 0.000 1.103 373 F CA 1.654 59.428 58.000 -0.377 0.000 1.248 373 F CB -0.532 37.731 39.000 -1.228 0.000 0.999 373 F HN -0.130 nan 8.300 nan 0.000 0.475 374 T N 0.588 115.058 114.554 -0.141 0.000 2.788 374 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 374 T C 1.925 176.556 174.700 -0.114 0.000 1.044 374 T CA 1.651 63.643 62.100 -0.180 0.000 1.139 374 T CB -0.196 68.666 68.868 -0.009 0.000 0.867 374 T HN 0.241 nan 8.240 nan 0.000 0.454 375 K N -0.392 119.986 120.400 -0.036 0.000 2.155 375 K HA -0.058 4.262 4.320 -0.001 0.000 0.203 375 K C 1.995 178.481 176.600 -0.190 0.000 1.052 375 K CA 0.953 57.165 56.287 -0.126 0.000 0.948 375 K CB -0.139 32.302 32.500 -0.098 0.000 0.728 375 K HN 0.446 nan 8.250 nan 0.000 0.448 376 W N 2.307 123.419 121.300 -0.312 0.000 2.358 376 W HA -0.218 4.441 4.660 -0.002 0.000 0.303 376 W C 1.816 178.063 176.519 -0.454 0.000 1.208 376 W CA 1.621 58.765 57.345 -0.335 0.000 1.274 376 W CB -0.031 29.273 29.460 -0.260 0.000 1.138 376 W HN -0.037 nan 8.180 nan 0.000 0.515 377 M N -1.316 118.024 119.600 -0.433 0.000 2.319 377 M HA -0.016 4.463 4.480 -0.001 0.000 0.265 377 M C 1.698 177.601 176.300 -0.662 0.000 1.068 377 M CA 1.946 56.782 55.300 -0.774 0.000 1.118 377 M CB -1.256 30.925 32.600 -0.699 0.000 1.395 377 M HN -0.243 nan 8.290 nan 0.000 0.435 378 T N 1.645 115.909 114.554 -0.484 0.000 2.708 378 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 378 T C 1.835 176.203 174.700 -0.554 0.000 1.037 378 T CA 1.748 63.606 62.100 -0.402 0.000 1.146 378 T CB -0.103 68.592 68.868 -0.289 0.000 0.865 378 T HN 0.476 nan 8.240 nan 0.000 0.435 379 K N 0.807 120.747 120.400 -0.768 0.000 2.097 379 K HA 0.040 4.359 4.320 -0.001 0.000 0.205 379 K C 2.587 178.815 176.600 -0.620 0.000 1.050 379 K CA 1.339 57.100 56.287 -0.876 0.000 0.938 379 K CB 0.002 31.987 32.500 -0.858 0.000 0.718 379 K HN 0.148 nan 8.250 nan 0.000 0.442 380 S N -0.006 115.185 115.700 -0.848 0.000 2.468 380 S HA 0.017 4.486 4.470 -0.001 0.000 0.226 380 S C 1.859 176.021 174.600 -0.731 0.000 1.051 380 S CA 0.375 58.054 58.200 -0.867 0.000 0.943 380 S CB 0.492 62.770 63.200 -1.538 0.000 0.810 380 S HN 0.001 nan 8.310 nan 0.000 0.509 381 V N 0.102 119.527 119.914 -0.816 0.000 3.523 381 V HA 0.407 4.526 4.120 -0.001 0.000 0.255 381 V C 1.510 177.373 176.094 -0.385 0.000 1.226 381 V CA 0.492 62.418 62.300 -0.624 0.000 1.092 381 V CB -0.375 30.943 31.823 -0.842 0.000 0.817 381 V HN 0.529 nan 8.190 nan 0.000 0.458 382 G N 0.920 109.505 108.800 -0.358 0.000 2.137 382 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.237 382 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.237 382 G C -0.182 174.615 174.900 -0.172 0.000 1.002 382 G CA 0.306 45.279 45.100 -0.213 0.000 0.702 382 G HN 0.391 nan 8.290 nan 0.000 0.515 383 L N 0.317 121.410 121.223 -0.216 0.000 2.376 383 L HA 0.635 4.974 4.340 -0.001 0.000 0.275 383 L C -0.097 176.731 176.870 -0.070 0.000 0.987 383 L CA -0.781 53.982 54.840 -0.129 0.000 0.828 383 L CB 1.930 43.899 42.059 -0.150 0.000 1.249 383 L HN 0.329 nan 8.230 nan 0.000 0.409 384 Q N 2.816 122.636 119.800 0.033 0.000 2.307 384 Q HA 0.663 5.002 4.340 -0.001 0.000 0.262 384 Q C -0.612 175.522 176.000 0.222 0.000 0.961 384 Q CA -0.417 55.440 55.803 0.091 0.000 0.882 384 Q CB 2.050 30.845 28.738 0.094 0.000 1.264 384 Q HN 0.756 nan 8.270 nan 0.000 0.446 385 G N 2.947 111.853 108.800 0.178 0.000 3.042 385 G HA2 0.652 4.611 3.960 -0.001 0.000 0.278 385 G HA3 0.652 4.611 3.960 -0.001 0.000 0.278 385 G C -1.262 173.555 174.900 -0.139 0.000 1.371 385 G CA -0.520 44.614 45.100 0.057 0.000 1.009 385 G HN 0.569 nan 8.290 nan 0.000 0.523 386 I N 1.129 121.551 120.570 -0.247 0.000 2.646 386 I HA 0.399 4.568 4.170 -0.001 0.000 0.299 386 I C -2.339 173.537 176.117 -0.402 0.000 1.036 386 I CA -2.622 58.427 61.300 -0.418 0.000 1.074 386 I CB 2.294 40.184 38.000 -0.182 0.000 1.258 386 I HN 0.176 nan 8.210 nan 0.000 0.430 387 P HA 0.313 nan 4.420 nan 0.000 0.292 387 P C -2.469 174.560 177.300 -0.451 0.000 1.326 387 P CA -1.730 61.105 63.100 -0.441 0.000 0.787 387 P CB 0.816 32.074 31.700 -0.737 0.000 0.903 388 P HA -0.085 nan 4.420 nan 0.000 0.225 388 P C 1.764 179.003 177.300 -0.101 0.000 1.148 388 P CA 1.176 64.245 63.100 -0.051 0.000 0.779 388 P CB -0.035 31.779 31.700 0.190 0.000 0.780 389 S N -0.248 115.407 115.700 -0.074 0.000 2.400 389 S HA -0.173 4.296 4.470 -0.001 0.000 0.232 389 S C 1.962 176.486 174.600 -0.127 0.000 1.025 389 S CA 1.226 59.412 58.200 -0.023 0.000 0.993 389 S CB -0.927 62.321 63.200 0.078 0.000 0.808 389 S HN 0.159 nan 8.310 nan 0.000 0.478 390 A N 0.079 122.657 122.820 -0.404 0.000 2.139 390 A HA -0.052 4.267 4.320 -0.001 0.000 0.221 390 A C 1.000 178.172 177.584 -0.686 0.000 1.159 390 A CA 1.193 52.862 52.037 -0.613 0.000 0.662 390 A CB -0.517 17.858 19.000 -1.042 0.000 0.796 390 A HN 0.532 nan 8.150 nan 0.000 0.463 391 F N -2.375 117.383 119.950 -0.321 0.000 2.684 391 F HA 0.398 4.924 4.527 -0.002 0.000 0.298 391 F C -0.216 174.831 175.800 -1.255 0.000 1.120 391 F CA -1.191 56.301 58.000 -0.847 0.000 1.332 391 F CB -0.669 37.944 39.000 -0.644 0.000 0.986 391 F HN 0.103 nan 8.300 nan 0.000 0.524 392 Y N -0.616 119.334 120.300 -0.582 0.000 2.524 392 Y HA 0.440 4.989 4.550 -0.001 0.000 0.344 392 Y C 0.749 176.526 175.900 -0.205 0.000 1.012 392 Y CA -1.644 56.237 58.100 -0.364 0.000 1.068 392 Y CB 1.548 39.878 38.460 -0.216 0.000 1.249 392 Y HN -0.081 nan 8.280 nan 0.000 0.468 393 S N 0.839 116.464 115.700 -0.124 0.000 2.572 393 S HA -0.006 4.463 4.470 -0.001 0.000 0.279 393 S C 1.059 175.592 174.600 -0.112 0.000 1.341 393 S CA -0.596 57.382 58.200 -0.370 0.000 1.043 393 S CB 1.148 63.695 63.200 -1.088 0.000 0.887 393 S HN 0.821 nan 8.310 nan 0.000 0.516 394 E N 2.255 122.419 120.200 -0.060 0.000 2.108 394 E HA -0.157 4.192 4.350 -0.001 0.000 0.203 394 E C -0.566 176.039 176.600 0.009 0.000 1.022 394 E CA 1.958 58.347 56.400 -0.017 0.000 0.823 394 E CB -1.591 28.108 29.700 -0.002 0.000 0.744 394 E HN 0.716 nan 8.360 nan 0.000 0.456 395 P HA -0.056 nan 4.420 nan 0.000 0.226 395 P C 0.458 177.837 177.300 0.132 0.000 1.153 395 P CA 1.031 64.177 63.100 0.076 0.000 0.777 395 P CB 0.025 31.772 31.700 0.078 0.000 0.794 396 N N -0.717 118.015 118.700 0.054 0.000 2.205 396 N HA 0.077 4.816 4.740 -0.001 0.000 0.201 396 N C 1.305 176.625 175.510 -0.316 0.000 1.128 396 N CA 0.067 53.088 53.050 -0.049 0.000 0.867 396 N CB -0.117 38.437 38.487 0.111 0.000 0.996 396 N HN 0.153 nan 8.380 nan 0.000 0.503 397 K N 0.248 120.549 120.400 -0.165 0.000 2.211 397 K HA -0.180 4.139 4.320 -0.001 0.000 0.204 397 K C 1.451 177.836 176.600 -0.357 0.000 1.047 397 K CA 1.224 57.358 56.287 -0.254 0.000 0.935 397 K CB -0.177 32.269 32.500 -0.090 0.000 0.728 397 K HN 0.557 nan 8.250 nan 0.000 0.452 398 H N -0.547 118.407 119.070 -0.194 0.000 2.489 398 H HA -0.029 4.526 4.556 -0.002 0.000 0.293 398 H C 1.652 176.870 175.328 -0.184 0.000 1.066 398 H CA 0.862 56.819 56.048 -0.151 0.000 1.305 398 H CB -0.444 29.258 29.762 -0.099 0.000 1.386 398 H HN 0.072 nan 8.280 nan 0.000 0.551 399 L N 0.281 120.966 121.223 -0.897 0.000 2.275 399 L HA 0.023 4.362 4.340 -0.001 0.000 0.215 399 L C 2.412 179.039 176.870 -0.405 0.000 1.119 399 L CA 0.996 55.479 54.840 -0.594 0.000 0.790 399 L CB -0.130 41.556 42.059 -0.623 0.000 0.919 399 L HN 0.642 nan 8.230 nan 0.000 0.443 400 G N -1.551 106.882 108.800 -0.612 0.000 3.126 400 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.224 400 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.224 400 G C 1.238 176.223 174.900 0.143 0.000 1.142 400 G CA -0.255 44.746 45.100 -0.164 0.000 0.759 400 G HN 0.267 nan 8.290 nan 0.000 0.550 401 E N 0.674 120.894 120.200 0.035 0.000 2.204 401 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 401 E C 1.017 177.600 176.600 -0.027 0.000 0.989 401 E CA 0.621 57.067 56.400 0.077 0.000 0.824 401 E CB 0.175 29.889 29.700 0.023 0.000 0.756 401 E HN 0.199 nan 8.360 nan 0.000 0.477 402 D N -0.698 119.552 120.400 -0.249 0.000 2.349 402 D HA 0.040 4.680 4.640 -0.001 0.000 0.224 402 D C -0.285 175.393 176.300 -1.037 0.000 1.029 402 D CA 0.534 53.984 54.000 -0.917 0.000 0.879 402 D CB 0.104 40.336 40.800 -0.948 0.000 0.906 402 D HN 0.007 nan 8.370 nan 0.000 0.528 403 F N -0.670 119.274 119.950 -0.010 0.000 2.594 403 F HA 0.561 5.087 4.527 -0.001 0.000 0.335 403 F C 0.188 176.227 175.800 0.398 0.000 1.058 403 F CA -1.091 57.038 58.000 0.215 0.000 0.981 403 F CB 1.593 40.704 39.000 0.186 0.000 1.289 403 F HN -0.446 nan 8.300 nan 0.000 0.490 404 V N 0.986 121.183 119.914 0.472 0.000 2.932 404 V HA 0.439 4.558 4.120 -0.001 0.000 0.307 404 V C -0.947 175.102 176.094 -0.074 0.000 1.147 404 V CA -1.051 61.335 62.300 0.144 0.000 0.951 404 V CB 2.305 34.154 31.823 0.042 0.000 1.031 404 V HN 0.673 nan 8.190 nan 0.000 0.426 405 R N 2.355 122.744 120.500 -0.185 0.000 2.294 405 R HA 0.606 4.945 4.340 -0.001 0.000 0.319 405 R C -1.877 174.293 176.300 -0.217 0.000 0.984 405 R CA -0.323 55.697 56.100 -0.133 0.000 0.861 405 R CB 0.983 31.248 30.300 -0.059 0.000 1.104 405 R HN 0.674 nan 8.270 nan 0.000 0.451 406 Y N 1.981 122.433 120.300 0.253 0.000 2.485 406 Y HA 0.375 4.924 4.550 -0.001 0.000 0.345 406 Y C -0.034 176.083 175.900 0.360 0.000 0.998 406 Y CA -0.942 57.327 58.100 0.280 0.000 1.059 406 Y CB 1.693 40.328 38.460 0.291 0.000 1.234 406 Y HN 0.520 nan 8.280 nan 0.000 0.461 407 C N 4.450 124.034 119.300 0.473 0.000 2.322 407 C HA 0.569 5.029 4.460 -0.001 0.000 0.324 407 C C 0.454 175.548 174.990 0.174 0.000 1.284 407 C CA -0.838 58.319 59.018 0.232 0.000 1.606 407 C CB -1.575 26.260 27.740 0.158 0.000 2.251 407 C HN 0.843 nan 8.230 nan 0.000 0.502 408 F N 3.221 123.292 119.950 0.202 0.000 2.639 408 F HA 0.423 4.950 4.527 -0.001 0.000 0.302 408 F C 0.292 176.227 175.800 0.225 0.000 1.097 408 F CA -0.869 57.253 58.000 0.203 0.000 1.294 408 F CB -0.390 38.717 39.000 0.179 0.000 1.027 408 F HN 0.453 nan 8.300 nan 0.000 0.550 409 F N 5.008 124.867 119.950 -0.152 0.000 2.661 409 F HA 0.403 4.929 4.527 -0.002 0.000 0.356 409 F C -0.281 175.493 175.800 -0.043 0.000 1.244 409 F CA -1.128 56.769 58.000 -0.173 0.000 1.290 409 F CB -0.794 37.790 39.000 -0.693 0.000 1.677 409 F HN 0.007 nan 8.300 nan 0.000 0.649 410 K N 2.726 123.368 120.400 0.403 0.000 2.502 410 K HA 0.269 4.588 4.320 -0.001 0.000 0.257 410 K C -0.269 176.544 176.600 0.355 0.000 0.938 410 K CA -1.088 55.380 56.287 0.302 0.000 0.819 410 K CB 2.281 34.902 32.500 0.202 0.000 1.333 410 K HN 0.187 nan 8.250 nan 0.000 0.434 411 K N 1.529 122.082 120.400 0.254 0.000 2.569 411 K HA -0.111 4.208 4.320 -0.001 0.000 0.280 411 K C 0.497 177.093 176.600 -0.007 0.000 0.984 411 K CA 0.330 56.610 56.287 -0.012 0.000 1.064 411 K CB 0.306 32.800 32.500 -0.011 0.000 0.866 411 K HN 0.451 nan 8.250 nan 0.000 0.492 412 D N 2.659 123.008 120.400 -0.085 0.000 2.158 412 D HA -0.228 4.411 4.640 -0.001 0.000 0.197 412 D C 1.770 178.019 176.300 -0.085 0.000 0.995 412 D CA 1.661 55.597 54.000 -0.106 0.000 0.846 412 D CB 0.146 40.855 40.800 -0.150 0.000 0.941 412 D HN 0.723 nan 8.370 nan 0.000 0.456 413 E N 0.397 120.560 120.200 -0.061 0.000 2.204 413 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 413 E C 1.450 178.044 176.600 -0.009 0.000 0.989 413 E CA 0.771 57.149 56.400 -0.037 0.000 0.824 413 E CB -0.105 29.576 29.700 -0.032 0.000 0.756 413 E HN 0.080 nan 8.360 nan 0.000 0.477 414 N N 0.521 119.228 118.700 0.012 0.000 2.300 414 N HA -0.050 4.689 4.740 -0.001 0.000 0.179 414 N C 1.623 177.170 175.510 0.062 0.000 1.016 414 N CA 0.504 53.574 53.050 0.033 0.000 0.876 414 N CB -0.167 38.350 38.487 0.050 0.000 0.979 414 N HN 0.145 nan 8.380 nan 0.000 0.432 415 L N 1.899 123.189 121.223 0.111 0.000 2.083 415 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 415 L C 2.454 179.469 176.870 0.242 0.000 1.083 415 L CA 1.540 56.531 54.840 0.253 0.000 0.752 415 L CB -1.184 41.057 42.059 0.305 0.000 0.899 415 L HN 0.398 nan 8.230 nan 0.000 0.433 416 Q N -1.305 118.574 119.800 0.132 0.000 2.123 416 Q HA -0.172 4.167 4.340 -0.001 0.000 0.199 416 Q C 1.783 177.783 176.000 -0.001 0.000 0.966 416 Q CA 1.014 56.899 55.803 0.137 0.000 0.845 416 Q CB -0.236 28.536 28.738 0.057 0.000 0.907 416 Q HN 0.293 nan 8.270 nan 0.000 0.439 417 K N 1.039 121.424 120.400 -0.025 0.000 2.057 417 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 417 K C 2.226 178.749 176.600 -0.127 0.000 1.049 417 K CA 1.338 57.592 56.287 -0.056 0.000 0.931 417 K CB -0.486 31.992 32.500 -0.036 0.000 0.714 417 K HN 0.375 nan 8.250 nan 0.000 0.440 418 A N 1.684 124.393 122.820 -0.185 0.000 1.933 418 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 418 A C 2.441 179.660 177.584 -0.609 0.000 1.175 418 A CA 1.977 53.812 52.037 -0.336 0.000 0.628 418 A CB -0.521 18.291 19.000 -0.314 0.000 0.814 418 A HN 0.332 nan 8.150 nan 0.000 0.444 419 A N 0.475 122.856 122.820 -0.731 0.000 1.929 419 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 419 A C 1.878 179.307 177.584 -0.259 0.000 1.176 419 A CA 1.473 53.093 52.037 -0.694 0.000 0.628 419 A CB -0.496 18.228 19.000 -0.460 0.000 0.816 419 A HN 0.711 nan 8.150 nan 0.000 0.444 420 E N -0.480 119.627 120.200 -0.154 0.000 2.107 420 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 420 E C 1.788 178.363 176.600 -0.043 0.000 0.982 420 E CA 1.026 57.388 56.400 -0.063 0.000 0.809 420 E CB -0.368 29.310 29.700 -0.035 0.000 0.756 420 E HN 0.530 nan 8.360 nan 0.000 0.459 421 I N 1.315 121.841 120.570 -0.073 0.000 2.226 421 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 421 I C 2.112 178.258 176.117 0.047 0.000 1.100 421 I CA 1.172 62.451 61.300 -0.035 0.000 1.374 421 I CB 0.055 38.003 38.000 -0.087 0.000 1.057 421 I HN 0.082 nan 8.210 nan 0.000 0.413 422 L N -0.607 120.631 121.223 0.025 0.000 2.056 422 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 422 L C 2.677 179.663 176.870 0.192 0.000 1.078 422 L CA 0.943 55.897 54.840 0.190 0.000 0.749 422 L CB -0.575 41.566 42.059 0.136 0.000 0.901 422 L HN 0.122 nan 8.230 nan 0.000 0.433 423 R N 0.723 121.269 120.500 0.077 0.000 2.070 423 R HA -0.184 4.155 4.340 -0.001 0.000 0.233 423 R C 2.312 178.656 176.300 0.073 0.000 1.137 423 R CA 1.566 57.701 56.100 0.058 0.000 0.945 423 R CB -0.405 29.908 30.300 0.021 0.000 0.845 423 R HN 0.190 nan 8.270 nan 0.000 0.430 424 K N -1.012 119.437 120.400 0.082 0.000 2.103 424 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 424 K C 1.943 178.643 176.600 0.166 0.000 1.048 424 K CA 1.616 57.957 56.287 0.091 0.000 0.930 424 K CB -0.365 32.176 32.500 0.068 0.000 0.716 424 K HN 0.259 nan 8.250 nan 0.000 0.444 425 W N 2.396 123.701 121.300 0.008 0.000 2.378 425 W HA -0.114 4.545 4.660 -0.001 0.000 0.313 425 W C 2.121 178.677 176.519 0.062 0.000 1.197 425 W CA 1.631 58.999 57.345 0.039 0.000 1.304 425 W CB -0.318 29.173 29.460 0.052 0.000 1.148 425 W HN -0.028 nan 8.180 nan 0.000 0.494 426 K N -0.418 119.950 120.400 -0.053 0.000 1.984 426 K HA 0.056 4.376 4.320 -0.001 0.000 0.209 426 K C 0.409 176.923 176.600 -0.144 0.000 1.046 426 K CA 1.923 58.068 56.287 -0.238 0.000 0.934 426 K CB -0.745 31.697 32.500 -0.098 0.000 0.717 426 K HN 0.170 nan 8.250 nan 0.000 0.438 427 G N 1.272 110.041 108.800 -0.050 0.000 2.403 427 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.393 427 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.393 427 G C -0.764 174.127 174.900 -0.015 0.000 1.106 427 G CA -0.221 44.862 45.100 -0.029 0.000 1.305 427 G HN 0.183 nan 8.290 nan 0.000 0.628 428 S N 1.004 116.705 115.700 0.001 0.000 2.998 428 S HA 0.343 4.812 4.470 -0.001 0.000 0.348 428 S C 1.008 175.609 174.600 0.002 0.000 1.210 428 S CA 0.943 59.147 58.200 0.006 0.000 1.118 428 S CB 1.036 64.243 63.200 0.012 0.000 0.832 428 S HN 0.832 nan 8.310 nan 0.000 0.516 429 S N 0.000 115.700 115.700 0.001 0.000 2.498 429 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 429 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 429 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517