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 1wvv_1_A DATA FIRST_RESID 86 DATA SEQUENCE GGNNGFVVSE AQFNQMFPNR NAFYTYKGLT DALSAYPAFA KTGSDEVKKR DATA SEQUENCE EAAAFLANVS HQTGGLFYIK EVNEANYPHY cDTTQSYGcP AGQAAYYGRG DATA SEQUENCE PIQLSWNFNY KAAGDALGIN LLANPYLVEQ DPAVAWKTGL WYWNSQNGPG DATA SEQUENCE TMTPHNAIVN NAGFGETIRS INGALEcNGG NPAQVQSRIN KFTQFTQILG DATA SEQUENCE TTTGPNLSc 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 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 86 G C 0.000 174.904 174.900 0.006 0.000 0.946 86 G CA 0.000 45.103 45.100 0.005 0.000 0.502 87 G N 1.231 110.036 108.800 0.007 0.000 2.244 87 G HA2 0.077 4.037 3.960 0.000 0.000 0.236 87 G HA3 0.077 4.037 3.960 0.000 0.000 0.236 87 G C -0.523 174.384 174.900 0.012 0.000 1.632 87 G CA -0.618 44.487 45.100 0.009 0.000 1.231 87 G HN 0.917 nan 8.290 nan 0.000 0.635 88 N N 1.167 119.875 118.700 0.013 0.000 2.421 88 N HA 0.125 4.866 4.740 0.000 0.000 0.260 88 N C 0.235 175.758 175.510 0.023 0.000 1.173 88 N CA -0.281 52.780 53.050 0.018 0.000 0.960 88 N CB 0.260 38.757 38.487 0.017 0.000 1.273 88 N HN 0.353 nan 8.380 nan 0.000 0.497 89 N N 1.955 120.672 118.700 0.028 0.000 2.546 89 N HA 0.149 4.890 4.740 0.000 0.000 0.286 89 N C 0.673 176.216 175.510 0.054 0.000 1.259 89 N CA -0.290 52.782 53.050 0.036 0.000 0.939 89 N CB 0.536 39.042 38.487 0.031 0.000 1.243 89 N HN 0.499 nan 8.380 nan 0.000 0.511 90 G N 0.048 108.886 108.800 0.064 0.000 2.683 90 G HA2 0.094 4.054 3.960 0.000 0.000 0.260 90 G HA3 0.094 4.054 3.960 0.000 0.000 0.260 90 G C -0.259 174.742 174.900 0.168 0.000 1.238 90 G CA -0.429 44.733 45.100 0.103 0.000 0.934 90 G HN 0.193 nan 8.290 nan 0.000 0.534 91 F N 0.746 120.707 119.950 0.019 0.000 2.608 91 F HA 0.080 4.607 4.527 0.000 0.000 0.380 91 F C 1.691 177.519 175.800 0.047 0.000 1.083 91 F CA -0.593 57.420 58.000 0.023 0.000 1.266 91 F CB 0.784 39.791 39.000 0.011 0.000 1.076 91 F HN 0.229 nan 8.300 nan 0.000 0.574 92 V N 4.254 124.028 119.914 -0.234 0.000 3.383 92 V HA -0.012 4.108 4.120 0.000 0.000 0.272 92 V C 0.374 176.182 176.094 -0.477 0.000 1.181 92 V CA 0.613 62.732 62.300 -0.302 0.000 1.171 92 V CB -1.515 30.188 31.823 -0.199 0.000 0.800 92 V HN 0.373 nan 8.190 nan 0.000 0.515 93 V N 2.100 121.460 119.914 -0.923 0.000 2.384 93 V HA 0.556 4.676 4.120 0.000 0.000 0.287 93 V C 0.512 176.531 176.094 -0.125 0.000 1.020 93 V CA 0.199 62.197 62.300 -0.503 0.000 0.850 93 V CB 1.418 32.956 31.823 -0.475 0.000 0.987 93 V HN 0.607 nan 8.190 nan 0.000 0.436 94 S N 2.518 118.163 115.700 -0.091 0.000 2.632 94 S HA 0.267 4.737 4.470 0.000 0.000 0.267 94 S C 1.062 175.392 174.600 -0.450 0.000 1.276 94 S CA -0.075 58.042 58.200 -0.138 0.000 0.998 94 S CB 1.351 64.475 63.200 -0.125 0.000 0.953 94 S HN 0.825 nan 8.310 nan 0.000 0.547 95 E N 1.142 120.773 120.200 -0.948 0.000 2.097 95 E HA -0.215 4.135 4.350 0.000 0.000 0.196 95 E C 2.094 178.489 176.600 -0.341 0.000 1.000 95 E CA 1.442 57.160 56.400 -1.137 0.000 0.804 95 E CB -0.602 28.645 29.700 -0.755 0.000 0.740 95 E HN 0.832 nan 8.360 nan 0.000 0.454 96 A N 0.524 123.216 122.820 -0.213 0.000 1.902 96 A HA -0.234 4.087 4.320 0.000 0.000 0.217 96 A C 2.074 179.616 177.584 -0.070 0.000 1.181 96 A CA 1.619 53.597 52.037 -0.098 0.000 0.623 96 A CB -0.491 18.459 19.000 -0.084 0.000 0.818 96 A HN 0.335 nan 8.150 nan 0.000 0.443 97 Q N -1.815 117.932 119.800 -0.087 0.000 2.046 97 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 97 Q C 1.927 177.895 176.000 -0.053 0.000 0.975 97 Q CA 1.571 57.319 55.803 -0.090 0.000 0.836 97 Q CB -0.324 28.351 28.738 -0.105 0.000 0.896 97 Q HN 0.719 nan 8.270 nan 0.000 0.428 98 F N 2.208 122.101 119.950 -0.094 0.000 2.091 98 F HA -0.283 4.245 4.527 0.000 0.000 0.299 98 F C 1.759 177.634 175.800 0.124 0.000 1.103 98 F CA 1.572 59.627 58.000 0.091 0.000 1.228 98 F CB -0.183 38.961 39.000 0.240 0.000 0.984 98 F HN 0.065 nan 8.300 nan 0.000 0.477 99 N N 0.228 119.023 118.700 0.158 0.000 2.223 99 N HA -0.205 4.535 4.740 0.000 0.000 0.185 99 N C 1.851 177.346 175.510 -0.024 0.000 1.016 99 N CA 1.273 54.373 53.050 0.083 0.000 0.863 99 N CB -0.558 37.991 38.487 0.102 0.000 0.983 99 N HN 0.557 nan 8.380 nan 0.000 0.429 100 Q N 0.009 119.762 119.800 -0.078 0.000 2.083 100 Q HA 0.061 4.401 4.340 0.000 0.000 0.198 100 Q C 1.893 177.773 176.000 -0.201 0.000 0.969 100 Q CA 0.786 56.523 55.803 -0.109 0.000 0.838 100 Q CB 0.082 28.753 28.738 -0.111 0.000 0.900 100 Q HN 0.318 nan 8.270 nan 0.000 0.436 101 M N -0.628 118.728 119.600 -0.407 0.000 2.213 101 M HA -0.111 4.369 4.480 0.000 0.000 0.263 101 M C -0.135 175.710 176.300 -0.758 0.000 1.062 101 M CA 1.193 56.005 55.300 -0.812 0.000 1.105 101 M CB 0.330 32.015 32.600 -1.524 0.000 1.385 101 M HN 0.056 nan 8.290 nan 0.000 0.417 102 F N -0.580 119.229 119.950 -0.236 0.000 2.584 102 F HA 0.305 4.832 4.527 0.000 0.000 0.328 102 F C -1.794 173.952 175.800 -0.090 0.000 1.407 102 F CA -2.256 55.636 58.000 -0.181 0.000 1.145 102 F CB 0.070 38.823 39.000 -0.412 0.000 1.440 102 F HN -0.095 nan 8.300 nan 0.000 0.580 103 P HA -0.074 nan 4.420 nan 0.000 0.221 103 P C -0.010 177.362 177.300 0.120 0.000 1.150 103 P CA 1.277 64.427 63.100 0.084 0.000 0.800 103 P CB 0.295 32.027 31.700 0.052 0.000 0.787 104 N N -0.394 118.402 118.700 0.161 0.000 2.467 104 N HA 0.100 4.840 4.740 0.000 0.000 0.278 104 N C 0.055 175.689 175.510 0.206 0.000 1.306 104 N CA -0.530 52.633 53.050 0.189 0.000 0.905 104 N CB 0.159 38.775 38.487 0.214 0.000 1.236 104 N HN 0.171 nan 8.380 nan 0.000 0.509 105 R N 0.209 120.814 120.500 0.175 0.000 2.590 105 R HA 0.124 4.464 4.340 0.000 0.000 0.274 105 R C -0.005 176.359 176.300 0.105 0.000 1.061 105 R CA -0.442 55.754 56.100 0.161 0.000 1.081 105 R CB 0.481 30.884 30.300 0.172 0.000 0.984 105 R HN 0.069 nan 8.270 nan 0.000 0.448 106 N N 1.529 120.280 118.700 0.085 0.000 2.441 106 N HA -0.068 4.672 4.740 0.000 0.000 0.251 106 N C 0.837 176.423 175.510 0.126 0.000 1.242 106 N CA 0.690 53.732 53.050 -0.013 0.000 0.898 106 N CB 1.222 39.656 38.487 -0.088 0.000 1.100 106 N HN 0.761 nan 8.380 nan 0.000 0.443 107 A N 4.168 127.026 122.820 0.063 0.000 2.084 107 A HA -0.207 4.114 4.320 0.000 0.000 0.221 107 A C 1.817 179.471 177.584 0.116 0.000 1.161 107 A CA 0.998 53.093 52.037 0.096 0.000 0.653 107 A CB -0.766 18.266 19.000 0.053 0.000 0.802 107 A HN 0.804 nan 8.150 nan 0.000 0.457 108 F N -0.778 119.107 119.950 -0.108 0.000 2.202 108 F HA -0.096 4.431 4.527 0.000 0.000 0.301 108 F C 0.100 175.810 175.800 -0.150 0.000 1.082 108 F CA 0.830 58.693 58.000 -0.228 0.000 1.313 108 F CB -0.110 38.588 39.000 -0.503 0.000 1.024 108 F HN 0.243 nan 8.300 nan 0.000 0.495 109 Y N 0.849 121.279 120.300 0.216 0.000 2.385 109 Y HA 0.385 4.935 4.550 0.000 0.000 0.341 109 Y C 0.457 176.599 175.900 0.404 0.000 0.965 109 Y CA -0.944 57.340 58.100 0.308 0.000 1.180 109 Y CB 0.589 39.214 38.460 0.275 0.000 1.139 109 Y HN -0.092 nan 8.280 nan 0.000 0.502 110 T N -1.408 113.463 114.554 0.528 0.000 2.916 110 T HA 0.203 4.553 4.350 0.000 0.000 0.292 110 T C 0.435 175.089 174.700 -0.078 0.000 1.055 110 T CA -0.682 61.596 62.100 0.296 0.000 1.009 110 T CB 1.040 69.991 68.868 0.138 0.000 1.118 110 T HN 0.509 nan 8.240 nan 0.000 0.497 111 Y N 1.736 121.782 120.300 -0.423 0.000 2.165 111 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 111 Y C 2.516 178.100 175.900 -0.526 0.000 1.155 111 Y CA 2.187 59.774 58.100 -0.855 0.000 1.164 111 Y CB -0.152 38.016 38.460 -0.487 0.000 0.978 111 Y HN 0.816 nan 8.280 nan 0.000 0.513 112 K N -0.448 119.775 120.400 -0.295 0.000 2.097 112 K HA -0.130 4.190 4.320 0.000 0.000 0.206 112 K C 2.296 178.659 176.600 -0.395 0.000 1.049 112 K CA 1.443 57.543 56.287 -0.312 0.000 0.933 112 K CB -0.709 31.718 32.500 -0.121 0.000 0.717 112 K HN 0.462 nan 8.250 nan 0.000 0.442 113 G N 1.548 110.140 108.800 -0.347 0.000 2.402 113 G HA2 -0.244 3.717 3.960 0.000 0.000 0.216 113 G HA3 -0.244 3.717 3.960 0.000 0.000 0.216 113 G C 1.380 175.741 174.900 -0.897 0.000 1.162 113 G CA 0.779 45.679 45.100 -0.334 0.000 0.777 113 G HN 0.303 nan 8.290 nan 0.000 0.539 114 L N 1.762 122.077 121.223 -1.513 0.000 1.989 114 L HA -0.089 4.251 4.340 0.000 0.000 0.211 114 L C 3.151 179.431 176.870 -0.984 0.000 1.071 114 L CA 3.115 56.959 54.840 -1.660 0.000 0.749 114 L CB -1.287 39.814 42.059 -1.598 0.000 0.890 114 L HN 0.372 nan 8.230 nan 0.000 0.431 115 T N -3.946 110.038 114.554 -0.949 0.000 2.788 115 T HA -0.169 4.181 4.350 0.000 0.000 0.268 115 T C 1.649 176.049 174.700 -0.500 0.000 1.044 115 T CA 1.262 62.892 62.100 -0.782 0.000 1.139 115 T CB -0.754 67.653 68.868 -0.769 0.000 0.867 115 T HN 0.329 nan 8.240 nan 0.000 0.454 116 D N 2.021 122.172 120.400 -0.414 0.000 2.178 116 D HA 0.077 4.717 4.640 0.000 0.000 0.201 116 D C 2.280 178.457 176.300 -0.205 0.000 0.980 116 D CA 1.275 55.122 54.000 -0.255 0.000 0.842 116 D CB -0.515 40.169 40.800 -0.192 0.000 0.948 116 D HN 0.618 nan 8.370 nan 0.000 0.472 117 A N 0.059 122.733 122.820 -0.244 0.000 2.072 117 A HA 0.032 4.352 4.320 0.000 0.000 0.216 117 A C 2.212 179.729 177.584 -0.112 0.000 1.156 117 A CA 0.197 52.165 52.037 -0.115 0.000 0.701 117 A CB -0.429 18.552 19.000 -0.032 0.000 0.816 117 A HN 0.186 nan 8.150 nan 0.000 0.458 118 L N 0.624 121.717 121.223 -0.216 0.000 2.127 118 L HA -0.212 4.128 4.340 0.000 0.000 0.211 118 L C 2.965 179.801 176.870 -0.057 0.000 1.089 118 L CA 1.550 56.295 54.840 -0.159 0.000 0.757 118 L CB -0.644 41.241 42.059 -0.289 0.000 0.899 118 L HN 0.612 nan 8.230 nan 0.000 0.434 119 S N 0.358 116.004 115.700 -0.089 0.000 2.400 119 S HA -0.225 4.245 4.470 0.000 0.000 0.232 119 S C 2.132 176.676 174.600 -0.094 0.000 1.025 119 S CA 0.985 59.140 58.200 -0.075 0.000 0.993 119 S CB -0.518 62.633 63.200 -0.082 0.000 0.808 119 S HN 0.390 nan 8.310 nan 0.000 0.478 120 A N -0.062 122.701 122.820 -0.096 0.000 2.067 120 A HA 0.159 4.479 4.320 0.000 0.000 0.219 120 A C 0.557 177.800 177.584 -0.569 0.000 1.158 120 A CA 0.654 52.549 52.037 -0.237 0.000 0.661 120 A CB -0.481 18.456 19.000 -0.105 0.000 0.801 120 A HN 0.653 nan 8.150 nan 0.000 0.452 121 Y N -0.840 119.438 120.300 -0.036 0.000 2.584 121 Y HA 0.282 4.832 4.550 0.000 0.000 0.358 121 Y C -1.837 174.075 175.900 0.021 0.000 1.028 121 Y CA -2.070 56.018 58.100 -0.021 0.000 1.148 121 Y CB 1.137 39.561 38.460 -0.060 0.000 1.126 121 Y HN 0.176 nan 8.280 nan 0.000 0.658 122 P HA -0.135 nan 4.420 nan 0.000 0.222 122 P C 1.207 178.562 177.300 0.092 0.000 1.147 122 P CA 1.307 64.438 63.100 0.052 0.000 0.790 122 P CB 0.448 32.150 31.700 0.003 0.000 0.780 123 A N -0.737 122.144 122.820 0.101 0.000 2.123 123 A HA 0.019 4.340 4.320 0.000 0.000 0.214 123 A C 0.882 178.589 177.584 0.206 0.000 1.152 123 A CA -0.257 51.854 52.037 0.124 0.000 0.728 123 A CB -1.280 17.770 19.000 0.082 0.000 0.814 123 A HN 0.182 nan 8.150 nan 0.000 0.464 124 F N 0.951 120.936 119.950 0.059 0.000 2.543 124 F HA 0.349 4.877 4.527 0.000 0.000 0.375 124 F C 1.125 177.037 175.800 0.187 0.000 1.075 124 F CA -0.104 57.979 58.000 0.138 0.000 1.225 124 F CB 0.228 39.248 39.000 0.034 0.000 1.099 124 F HN 0.523 nan 8.300 nan 0.000 0.561 125 A N 4.144 126.621 122.820 -0.571 0.000 2.826 125 A HA -0.267 4.054 4.320 0.000 0.000 0.274 125 A C 1.009 178.560 177.584 -0.056 0.000 1.443 125 A CA 1.476 53.272 52.037 -0.401 0.000 0.833 125 A CB -1.944 16.741 19.000 -0.525 0.000 1.023 125 A HN 0.694 nan 8.150 nan 0.000 0.600 126 K N -0.810 119.608 120.400 0.030 0.000 2.562 126 K HA 0.173 4.493 4.320 0.000 0.000 0.201 126 K C -0.316 176.334 176.600 0.083 0.000 1.131 126 K CA 0.596 56.923 56.287 0.067 0.000 1.059 126 K CB 0.780 33.328 32.500 0.080 0.000 0.913 126 K HN 0.459 nan 8.250 nan 0.000 0.563 127 T N 0.864 115.480 114.554 0.103 0.000 2.786 127 T HA 0.604 4.954 4.350 0.000 0.000 0.283 127 T C 0.245 174.979 174.700 0.056 0.000 0.992 127 T CA 0.051 62.213 62.100 0.103 0.000 0.954 127 T CB 1.850 70.823 68.868 0.176 0.000 0.934 127 T HN 0.469 nan 8.240 nan 0.000 0.440 128 G N 2.931 111.757 108.800 0.044 0.000 2.627 128 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 128 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 128 G C 0.063 174.979 174.900 0.026 0.000 1.331 128 G CA -0.504 44.614 45.100 0.030 0.000 0.891 128 G HN 1.371 nan 8.290 nan 0.000 0.539 129 S N -0.356 115.357 115.700 0.022 0.000 2.580 129 S HA 0.336 4.806 4.470 0.000 0.000 0.266 129 S C 1.020 175.629 174.600 0.016 0.000 1.354 129 S CA 0.979 59.189 58.200 0.018 0.000 1.008 129 S CB 1.078 64.287 63.200 0.016 0.000 0.898 129 S HN 0.629 nan 8.310 nan 0.000 0.555 130 D N 0.646 121.052 120.400 0.010 0.000 2.221 130 D HA -0.073 4.567 4.640 0.000 0.000 0.204 130 D C 1.727 178.028 176.300 0.002 0.000 0.982 130 D CA 1.403 55.405 54.000 0.003 0.000 0.857 130 D CB -0.348 40.451 40.800 -0.003 0.000 0.934 130 D HN 0.806 nan 8.370 nan 0.000 0.475 131 E N 0.184 120.389 120.200 0.008 0.000 2.051 131 E HA -0.122 4.228 4.350 0.000 0.000 0.192 131 E C 1.969 178.587 176.600 0.030 0.000 0.991 131 E CA 0.739 57.146 56.400 0.012 0.000 0.799 131 E CB -0.083 29.625 29.700 0.014 0.000 0.748 131 E HN 0.049 nan 8.360 nan 0.000 0.449 132 V N 0.765 120.701 119.914 0.036 0.000 2.379 132 V HA -0.208 3.912 4.120 0.000 0.000 0.245 132 V C 2.145 178.271 176.094 0.054 0.000 1.044 132 V CA 1.926 64.259 62.300 0.055 0.000 1.036 132 V CB -0.415 31.433 31.823 0.041 0.000 0.664 132 V HN 0.233 nan 8.190 nan 0.000 0.453 133 K N 0.286 120.702 120.400 0.025 0.000 2.009 133 K HA -0.234 4.086 4.320 0.000 0.000 0.210 133 K C 2.257 178.849 176.600 -0.013 0.000 1.049 133 K CA 1.721 58.007 56.287 -0.002 0.000 0.929 133 K CB -0.276 32.219 32.500 -0.008 0.000 0.714 133 K HN 0.385 nan 8.250 nan 0.000 0.440 134 K N 0.573 120.968 120.400 -0.009 0.000 2.032 134 K HA -0.180 4.141 4.320 0.000 0.000 0.209 134 K C 2.264 178.902 176.600 0.062 0.000 1.048 134 K CA 1.364 57.642 56.287 -0.015 0.000 0.927 134 K CB -0.130 32.353 32.500 -0.029 0.000 0.712 134 K HN 0.091 nan 8.250 nan 0.000 0.441 135 R N 1.332 121.897 120.500 0.108 0.000 2.081 135 R HA -0.193 4.147 4.340 0.000 0.000 0.235 135 R C 2.177 178.697 176.300 0.367 0.000 1.131 135 R CA 1.811 58.051 56.100 0.234 0.000 0.960 135 R CB -0.021 30.423 30.300 0.240 0.000 0.856 135 R HN 0.267 nan 8.270 nan 0.000 0.436 136 E N -0.344 120.013 120.200 0.262 0.000 2.072 136 E HA -0.153 4.198 4.350 0.000 0.000 0.190 136 E C 1.795 178.568 176.600 0.288 0.000 0.982 136 E CA 0.968 57.571 56.400 0.337 0.000 0.803 136 E CB -0.085 29.752 29.700 0.228 0.000 0.755 136 E HN 0.460 nan 8.360 nan 0.000 0.453 137 A N 1.330 124.224 122.820 0.123 0.000 1.908 137 A HA -0.150 4.170 4.320 0.000 0.000 0.218 137 A C 2.385 180.197 177.584 0.379 0.000 1.181 137 A CA 1.937 54.104 52.037 0.217 0.000 0.627 137 A CB -0.773 18.256 19.000 0.048 0.000 0.818 137 A HN 0.415 nan 8.150 nan 0.000 0.445 138 A N -0.282 122.747 122.820 0.348 0.000 1.898 138 A HA 0.202 4.522 4.320 0.000 0.000 0.216 138 A C 2.507 180.484 177.584 0.655 0.000 1.181 138 A CA 1.987 54.304 52.037 0.466 0.000 0.620 138 A CB -0.993 18.195 19.000 0.313 0.000 0.819 138 A HN 1.043 nan 8.150 nan 0.000 0.442 139 A N -0.922 122.314 122.820 0.692 0.000 1.877 139 A HA -0.054 4.266 4.320 0.000 0.000 0.216 139 A C 2.060 179.897 177.584 0.423 0.000 1.186 139 A CA 1.693 54.121 52.037 0.653 0.000 0.620 139 A CB -0.766 18.665 19.000 0.718 0.000 0.822 139 A HN 0.718 nan 8.150 nan 0.000 0.443 140 F N 0.615 120.457 119.950 -0.180 0.000 2.075 140 F HA -0.127 4.400 4.527 0.000 0.000 0.297 140 F C 1.890 177.710 175.800 0.034 0.000 1.113 140 F CA 1.826 59.402 58.000 -0.707 0.000 1.218 140 F CB -0.381 38.182 39.000 -0.730 0.000 0.984 140 F HN 0.127 nan 8.300 nan 0.000 0.472 141 L N -0.186 121.191 121.223 0.257 0.000 2.141 141 L HA -0.122 4.219 4.340 0.000 0.000 0.209 141 L C 2.745 179.942 176.870 0.544 0.000 1.094 141 L CA 0.904 55.995 54.840 0.418 0.000 0.763 141 L CB -1.129 41.344 42.059 0.690 0.000 0.908 141 L HN 0.280 nan 8.230 nan 0.000 0.437 142 A N 0.287 123.369 122.820 0.437 0.000 1.902 142 A HA -0.199 4.121 4.320 0.000 0.000 0.217 142 A C 2.092 179.781 177.584 0.175 0.000 1.181 142 A CA 1.698 53.782 52.037 0.079 0.000 0.623 142 A CB -0.499 18.539 19.000 0.063 0.000 0.818 142 A HN 0.413 nan 8.150 nan 0.000 0.443 143 N N 0.189 119.030 118.700 0.236 0.000 2.120 143 N HA -0.119 4.621 4.740 0.000 0.000 0.188 143 N C 1.811 177.394 175.510 0.123 0.000 1.024 143 N CA 1.562 54.736 53.050 0.206 0.000 0.852 143 N CB -0.469 38.179 38.487 0.268 0.000 1.003 143 N HN 0.247 nan 8.380 nan 0.000 0.424 144 V N 0.947 120.851 119.914 -0.017 0.000 2.282 144 V HA -0.241 3.879 4.120 0.000 0.000 0.249 144 V C 2.592 178.750 176.094 0.106 0.000 1.057 144 V CA 1.927 64.189 62.300 -0.064 0.000 1.032 144 V CB -0.773 30.900 31.823 -0.249 0.000 0.645 144 V HN 0.342 nan 8.190 nan 0.000 0.447 145 S N -1.237 114.644 115.700 0.302 0.000 2.370 145 S HA -0.298 4.172 4.470 0.000 0.000 0.226 145 S C 2.038 176.749 174.600 0.184 0.000 1.033 145 S CA 2.119 60.536 58.200 0.361 0.000 1.011 145 S CB -0.427 62.946 63.200 0.289 0.000 0.852 145 S HN 0.819 nan 8.310 nan 0.000 0.457 146 H N 0.720 119.842 119.070 0.087 0.000 2.353 146 H HA 0.027 4.583 4.556 0.000 0.000 0.300 146 H C 2.291 177.659 175.328 0.067 0.000 1.090 146 H CA 2.030 58.118 56.048 0.067 0.000 1.327 146 H CB -0.076 29.725 29.762 0.066 0.000 1.383 146 H HN 0.317 nan 8.280 nan 0.000 0.508 147 Q N -0.689 119.182 119.800 0.119 0.000 2.224 147 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 147 Q C 1.748 177.770 176.000 0.036 0.000 0.970 147 Q CA 1.774 57.614 55.803 0.061 0.000 0.865 147 Q CB -0.051 28.714 28.738 0.045 0.000 0.922 147 Q HN 0.716 nan 8.270 nan 0.000 0.445 148 T N -4.981 109.609 114.554 0.061 0.000 3.043 148 T HA 0.417 4.767 4.350 0.000 0.000 0.272 148 T C 0.947 175.797 174.700 0.250 0.000 0.990 148 T CA 0.269 62.453 62.100 0.140 0.000 0.897 148 T CB 0.624 69.508 68.868 0.026 0.000 1.111 148 T HN 0.289 nan 8.240 nan 0.000 0.529 149 G N 1.214 110.111 108.800 0.162 0.000 2.298 149 G HA2 0.234 4.195 3.960 0.000 0.000 0.287 149 G HA3 0.234 4.195 3.960 0.000 0.000 0.287 149 G C 0.959 175.983 174.900 0.206 0.000 1.075 149 G CA 0.089 45.294 45.100 0.176 0.000 0.960 149 G HN 1.782 nan 8.290 nan 0.000 0.502 150 G N -0.843 108.092 108.800 0.226 0.000 2.246 150 G HA2 -0.045 3.915 3.960 0.000 0.000 0.273 150 G HA3 -0.045 3.915 3.960 0.000 0.000 0.273 150 G C 0.905 175.999 174.900 0.323 0.000 1.055 150 G CA 0.459 45.781 45.100 0.369 0.000 0.851 150 G HN 2.017 nan 8.290 nan 0.000 0.500 151 L N -3.645 117.623 121.223 0.075 0.000 4.232 151 L HA -0.290 4.051 4.340 0.000 0.000 0.415 151 L C 1.712 178.641 176.870 0.099 0.000 1.168 151 L CA 1.089 55.795 54.840 -0.223 0.000 0.966 151 L CB -1.869 39.823 42.059 -0.611 0.000 2.052 151 L HN 0.458 nan 8.230 nan 0.000 0.887 152 F N -0.130 119.823 119.950 0.006 0.000 2.206 152 F HA -0.010 4.517 4.527 0.000 0.000 0.298 152 F C 1.202 176.857 175.800 -0.242 0.000 1.090 152 F CA 0.964 58.885 58.000 -0.132 0.000 1.323 152 F CB 0.218 39.036 39.000 -0.303 0.000 1.028 152 F HN -0.032 nan 8.300 nan 0.000 0.492 153 Y N 0.269 120.779 120.300 0.351 0.000 2.330 153 Y HA 0.299 4.849 4.550 0.000 0.000 0.336 153 Y C 1.013 177.034 175.900 0.202 0.000 1.036 153 Y CA -0.712 57.530 58.100 0.236 0.000 1.125 153 Y CB 0.926 39.510 38.460 0.206 0.000 1.194 153 Y HN -0.124 nan 8.280 nan 0.000 0.469 154 I N 1.777 122.434 120.570 0.144 0.000 2.585 154 I HA -0.046 4.124 4.170 0.000 0.000 0.254 154 I C 0.443 176.546 176.117 -0.024 0.000 1.129 154 I CA 0.804 62.019 61.300 -0.142 0.000 1.455 154 I CB 0.063 37.706 38.000 -0.594 0.000 1.111 154 I HN 0.474 nan 8.210 nan 0.000 0.433 155 K N 1.115 121.566 120.400 0.085 0.000 2.482 155 K HA 0.394 4.714 4.320 0.000 0.000 0.257 155 K C -0.736 175.938 176.600 0.123 0.000 0.969 155 K CA -0.772 55.581 56.287 0.111 0.000 0.842 155 K CB 1.832 34.421 32.500 0.148 0.000 1.359 155 K HN -0.148 nan 8.250 nan 0.000 0.441 156 E N 1.050 121.317 120.200 0.112 0.000 2.415 156 E HA -0.025 4.325 4.350 0.000 0.000 0.263 156 E C 0.351 177.000 176.600 0.081 0.000 0.995 156 E CA -0.213 56.234 56.400 0.079 0.000 0.915 156 E CB 0.927 30.715 29.700 0.147 0.000 0.951 156 E HN 0.482 nan 8.360 nan 0.000 0.449 157 V N 3.850 123.731 119.914 -0.056 0.000 2.407 157 V HA -0.151 3.969 4.120 0.000 0.000 0.245 157 V C 1.100 177.112 176.094 -0.135 0.000 1.041 157 V CA 1.096 63.338 62.300 -0.096 0.000 1.040 157 V CB -0.419 31.281 31.823 -0.205 0.000 0.671 157 V HN 0.644 nan 8.190 nan 0.000 0.455 158 N N 1.115 119.739 118.700 -0.127 0.000 2.466 158 N HA 0.012 4.752 4.740 0.000 0.000 0.263 158 N C 1.077 176.275 175.510 -0.520 0.000 1.178 158 N CA 0.256 53.174 53.050 -0.219 0.000 0.983 158 N CB 0.427 38.846 38.487 -0.114 0.000 1.331 158 N HN 0.413 nan 8.380 nan 0.000 0.500 159 E N 1.893 121.597 120.200 -0.827 0.000 2.118 159 E HA -0.210 4.140 4.350 0.000 0.000 0.195 159 E C 1.444 177.574 176.600 -0.783 0.000 0.992 159 E CA 1.339 56.854 56.400 -1.475 0.000 0.804 159 E CB -0.004 29.192 29.700 -0.841 0.000 0.741 159 E HN 0.726 nan 8.360 nan 0.000 0.458 160 A N 1.308 123.892 122.820 -0.394 0.000 2.024 160 A HA -0.199 4.121 4.320 0.000 0.000 0.220 160 A C 1.719 179.230 177.584 -0.122 0.000 1.164 160 A CA 1.559 53.476 52.037 -0.199 0.000 0.643 160 A CB -0.443 18.474 19.000 -0.139 0.000 0.806 160 A HN 0.154 nan 8.150 nan 0.000 0.451 161 N N -1.629 117.005 118.700 -0.111 0.000 2.398 161 N HA 0.054 4.794 4.740 0.000 0.000 0.188 161 N C 0.951 176.581 175.510 0.201 0.000 1.122 161 N CA 0.037 53.090 53.050 0.005 0.000 0.866 161 N CB -0.088 38.392 38.487 -0.012 0.000 0.970 161 N HN 0.454 nan 8.380 nan 0.000 0.462 162 Y N 0.673 121.021 120.300 0.081 0.000 2.151 162 Y HA -0.102 4.448 4.550 0.000 0.000 0.284 162 Y C -0.608 175.393 175.900 0.168 0.000 1.166 162 Y CA 0.557 58.775 58.100 0.197 0.000 1.163 162 Y CB -1.737 36.784 38.460 0.102 0.000 0.974 162 Y HN 0.193 nan 8.280 nan 0.000 0.511 163 P HA -0.163 nan 4.420 nan 0.000 0.220 163 P C 1.646 178.970 177.300 0.040 0.000 1.148 163 P CA 1.773 64.953 63.100 0.133 0.000 0.803 163 P CB -0.371 31.388 31.700 0.098 0.000 0.782 164 H N -0.760 118.211 119.070 -0.164 0.000 2.400 164 H HA -0.208 4.349 4.556 0.000 0.000 0.295 164 H C 0.809 175.729 175.328 -0.681 0.000 1.118 164 H CA 1.528 57.337 56.048 -0.399 0.000 1.256 164 H CB -0.338 29.050 29.762 -0.623 0.000 1.365 164 H HN 0.175 nan 8.280 nan 0.000 0.502 165 Y N -0.189 119.711 120.300 -0.667 0.000 2.529 165 Y HA 0.068 4.618 4.550 0.000 0.000 0.290 165 Y C 1.245 176.876 175.900 -0.449 0.000 1.177 165 Y CA -0.055 57.353 58.100 -1.154 0.000 1.305 165 Y CB -0.131 37.824 38.460 -0.841 0.000 1.047 165 Y HN 0.150 nan 8.280 nan 0.000 0.522 166 c N 2.370 120.945 118.600 -0.042 0.000 2.256 166 c HA 0.220 4.790 4.570 0.000 0.000 0.333 166 c C 0.197 174.414 174.090 0.212 0.000 1.183 166 c CA -1.086 55.307 56.329 0.106 0.000 1.692 166 c CB -1.451 41.138 42.510 0.132 0.000 2.274 166 c HN 0.306 nan 8.230 nan 0.000 0.509 167 D N 4.007 124.622 120.400 0.358 0.000 2.359 167 D HA 0.075 4.715 4.640 0.000 0.000 0.250 167 D C 1.527 177.924 176.300 0.162 0.000 1.264 167 D CA 0.202 54.427 54.000 0.375 0.000 0.911 167 D CB 1.196 42.296 40.800 0.500 0.000 1.056 167 D HN 0.771 nan 8.370 nan 0.000 0.499 168 T N -0.286 114.338 114.554 0.118 0.000 2.915 168 T HA -0.205 4.146 4.350 0.000 0.000 0.269 168 T C 1.831 176.531 174.700 -0.000 0.000 1.071 168 T CA 1.466 63.597 62.100 0.051 0.000 1.132 168 T CB -0.641 68.260 68.868 0.054 0.000 0.878 168 T HN 0.443 nan 8.240 nan 0.000 0.479 169 T N -0.548 114.006 114.554 0.000 0.000 2.977 169 T HA -0.061 4.289 4.350 0.000 0.000 0.271 169 T C 0.929 175.564 174.700 -0.108 0.000 1.105 169 T CA 0.371 62.445 62.100 -0.044 0.000 1.116 169 T CB -0.442 68.400 68.868 -0.044 0.000 0.878 169 T HN 0.323 nan 8.240 nan 0.000 0.509 170 Q N 1.767 121.469 119.800 -0.163 0.000 2.340 170 Q HA 0.291 4.631 4.340 0.000 0.000 0.249 170 Q C 1.613 177.367 176.000 -0.411 0.000 0.957 170 Q CA 0.412 55.981 55.803 -0.391 0.000 0.882 170 Q CB 1.582 29.898 28.738 -0.703 0.000 1.235 170 Q HN 0.559 nan 8.270 nan 0.000 0.439 171 S N 1.051 116.485 115.700 -0.443 0.000 2.436 171 S HA -0.145 4.325 4.470 0.000 0.000 0.228 171 S C 1.494 175.997 174.600 -0.162 0.000 1.014 171 S CA 0.949 59.015 58.200 -0.224 0.000 0.950 171 S CB -0.398 62.739 63.200 -0.106 0.000 0.784 171 S HN 0.673 nan 8.310 nan 0.000 0.504 172 Y N 1.355 121.669 120.300 0.023 0.000 2.546 172 Y HA 0.527 5.077 4.550 0.000 0.000 0.287 172 Y C 1.544 177.455 175.900 0.018 0.000 1.158 172 Y CA -0.989 57.123 58.100 0.020 0.000 1.307 172 Y CB -1.337 37.135 38.460 0.020 0.000 1.036 172 Y HN 0.396 nan 8.280 nan 0.000 0.532 173 G N 0.396 109.166 108.800 -0.049 0.000 2.566 173 G HA2 -0.323 3.637 3.960 0.000 0.000 0.280 173 G HA3 -0.323 3.637 3.960 0.000 0.000 0.280 173 G C -0.385 174.576 174.900 0.102 0.000 1.225 173 G CA 0.195 45.306 45.100 0.019 0.000 0.966 173 G HN 0.613 nan 8.290 nan 0.000 0.560 174 c N 1.780 120.454 118.600 0.123 0.000 3.471 174 c HA 0.466 5.036 4.570 0.000 0.000 0.191 174 c C -0.604 173.661 174.090 0.291 0.000 1.480 174 c CA 0.102 56.555 56.329 0.206 0.000 1.281 174 c CB 0.825 43.467 42.510 0.219 0.000 1.898 174 c HN 0.668 nan 8.230 nan 0.000 0.533 175 P HA -0.094 nan 4.420 nan 0.000 0.220 175 P C 1.345 178.733 177.300 0.147 0.000 1.148 175 P CA 1.461 64.663 63.100 0.170 0.000 0.803 175 P CB 0.294 32.080 31.700 0.144 0.000 0.782 176 A N -0.522 122.404 122.820 0.177 0.000 2.167 176 A HA 0.431 4.751 4.320 0.000 0.000 0.214 176 A C 1.106 178.701 177.584 0.019 0.000 1.151 176 A CA 0.957 53.017 52.037 0.039 0.000 0.735 176 A CB -0.846 18.075 19.000 -0.133 0.000 0.802 176 A HN 0.408 nan 8.150 nan 0.000 0.467 177 G N -1.965 106.882 108.800 0.079 0.000 2.348 177 G HA2 0.065 4.025 3.960 0.000 0.000 0.606 177 G HA3 0.065 4.025 3.960 0.000 0.000 0.606 177 G C -0.024 174.958 174.900 0.137 0.000 1.466 177 G CA 0.112 45.262 45.100 0.083 0.000 0.950 177 G HN 0.199 nan 8.290 nan 0.000 0.657 178 Q N 0.157 120.039 119.800 0.137 0.000 2.170 178 Q HA 0.125 4.466 4.340 0.000 0.000 0.203 178 Q C 2.299 178.396 176.000 0.163 0.000 0.976 178 Q CA 2.545 58.444 55.803 0.160 0.000 0.858 178 Q CB -0.115 28.694 28.738 0.117 0.000 0.907 178 Q HN 1.332 nan 8.270 nan 0.000 0.433 179 A N -0.756 122.147 122.820 0.139 0.000 2.462 179 A HA 0.492 4.812 4.320 0.000 0.000 0.261 179 A C 1.169 178.814 177.584 0.100 0.000 1.323 179 A CA 0.464 52.617 52.037 0.194 0.000 0.913 179 A CB 0.038 19.189 19.000 0.251 0.000 1.028 179 A HN 0.388 nan 8.150 nan 0.000 0.511 180 A N -1.479 121.230 122.820 -0.185 0.000 2.348 180 A HA 0.431 4.751 4.320 0.000 0.000 0.224 180 A C 0.468 177.210 177.584 -1.403 0.000 1.227 180 A CA 0.184 51.789 52.037 -0.721 0.000 0.885 180 A CB -0.169 18.380 19.000 -0.750 0.000 0.933 180 A HN 0.464 nan 8.150 nan 0.000 0.506 181 Y N -0.327 119.590 120.300 -0.639 0.000 2.720 181 Y HA 0.264 4.814 4.550 0.000 0.000 0.268 181 Y C 0.356 175.796 175.900 -0.766 0.000 1.142 181 Y CA -1.673 55.911 58.100 -0.861 0.000 1.193 181 Y CB -0.765 37.379 38.460 -0.526 0.000 1.176 181 Y HN 0.464 nan 8.280 nan 0.000 0.542 182 Y N -1.175 118.729 120.300 -0.659 0.000 2.279 182 Y HA 0.580 5.130 4.550 0.000 0.000 0.350 182 Y C 1.101 176.622 175.900 -0.632 0.000 1.288 182 Y CA -1.572 56.018 58.100 -0.850 0.000 1.547 182 Y CB 0.025 37.914 38.460 -0.951 0.000 1.381 182 Y HN 0.109 nan 8.280 nan 0.000 0.630 183 G N 1.299 109.889 108.800 -0.349 0.000 2.365 183 G HA2 0.467 4.427 3.960 0.000 0.000 0.249 183 G HA3 0.467 4.427 3.960 0.000 0.000 0.249 183 G C -0.581 174.283 174.900 -0.061 0.000 1.288 183 G CA -0.913 44.070 45.100 -0.195 0.000 0.887 183 G HN 0.673 nan 8.290 nan 0.000 0.524 184 R N 1.191 121.643 120.500 -0.080 0.000 2.698 184 R HA 0.675 5.015 4.340 0.000 0.000 0.275 184 R C 0.311 176.586 176.300 -0.042 0.000 1.001 184 R CA -0.026 56.035 56.100 -0.065 0.000 0.896 184 R CB 2.129 32.357 30.300 -0.119 0.000 1.218 184 R HN 1.268 nan 8.270 nan 0.000 0.462 185 G N 2.188 110.981 108.800 -0.011 0.000 2.741 185 G HA2 -0.204 3.756 3.960 0.000 0.000 0.222 185 G HA3 -0.204 3.756 3.960 0.000 0.000 0.222 185 G C -1.847 173.097 174.900 0.073 0.000 1.364 185 G CA -0.461 44.680 45.100 0.068 0.000 0.866 185 G HN 0.451 nan 8.290 nan 0.000 0.555 186 P HA 0.015 nan 4.420 nan 0.000 0.220 186 P C 1.555 178.787 177.300 -0.114 0.000 1.148 186 P CA 1.528 64.498 63.100 -0.216 0.000 0.803 186 P CB 0.204 31.658 31.700 -0.411 0.000 0.782 187 I N -1.169 119.381 120.570 -0.033 0.000 3.928 187 I HA 0.135 4.305 4.170 0.000 0.000 0.335 187 I C 0.182 176.262 176.117 -0.062 0.000 1.325 187 I CA -0.025 61.255 61.300 -0.033 0.000 1.107 187 I CB -0.576 37.443 38.000 0.032 0.000 1.014 187 I HN -0.220 nan 8.210 nan 0.000 0.400 188 Q N 0.808 120.584 119.800 -0.040 0.000 2.443 188 Q HA -0.212 4.128 4.340 0.000 0.000 0.337 188 Q C -0.085 175.860 176.000 -0.092 0.000 1.401 188 Q CA 0.404 56.179 55.803 -0.047 0.000 0.943 188 Q CB -1.862 26.863 28.738 -0.021 0.000 1.177 188 Q HN 0.365 nan 8.270 nan 0.000 0.394 189 L N 1.172 122.326 121.223 -0.115 0.000 2.601 189 L HA 0.072 4.412 4.340 0.000 0.000 0.277 189 L C 0.376 177.153 176.870 -0.156 0.000 1.219 189 L CA 1.191 55.922 54.840 -0.181 0.000 0.915 189 L CB 0.550 42.379 42.059 -0.383 0.000 1.160 189 L HN 0.432 nan 8.230 nan 0.000 0.494 190 S N 2.622 118.286 115.700 -0.060 0.000 2.564 190 S HA 0.820 5.290 4.470 0.000 0.000 0.274 190 S C -1.636 173.044 174.600 0.134 0.000 1.124 190 S CA -0.774 57.365 58.200 -0.102 0.000 0.869 190 S CB 0.717 63.646 63.200 -0.451 0.000 1.105 190 S HN 0.732 nan 8.310 nan 0.000 0.472 191 W N 1.627 122.898 121.300 -0.048 0.000 3.078 191 W HA -0.156 4.504 4.660 0.000 0.000 0.465 191 W C 0.856 177.195 176.519 -0.300 0.000 1.856 191 W CA 0.317 57.486 57.345 -0.294 0.000 0.459 191 W CB -0.967 27.879 29.460 -1.023 0.000 2.859 191 W HN 1.017 nan 8.180 nan 0.000 0.416 192 N N 1.786 120.374 118.700 -0.186 0.000 2.137 192 N HA -0.268 4.472 4.740 0.000 0.000 0.190 192 N C 1.384 176.879 175.510 -0.025 0.000 1.017 192 N CA 2.666 55.413 53.050 -0.504 0.000 0.859 192 N CB -1.100 36.984 38.487 -0.673 0.000 1.002 192 N HN 0.610 nan 8.380 nan 0.000 0.428 193 F N 0.401 120.515 119.950 0.274 0.000 2.234 193 F HA 0.191 4.718 4.527 0.000 0.000 0.299 193 F C 1.770 177.697 175.800 0.211 0.000 1.087 193 F CA 0.499 58.669 58.000 0.284 0.000 1.340 193 F CB -0.853 38.286 39.000 0.232 0.000 1.031 193 F HN -0.138 nan 8.300 nan 0.000 0.500 194 N N 0.009 118.766 118.700 0.093 0.000 2.250 194 N HA -0.126 4.614 4.740 0.000 0.000 0.181 194 N C 1.691 177.133 175.510 -0.115 0.000 1.017 194 N CA 1.183 54.338 53.050 0.176 0.000 0.866 194 N CB -0.714 37.910 38.487 0.230 0.000 0.985 194 N HN 0.355 nan 8.380 nan 0.000 0.429 195 Y N 1.581 121.813 120.300 -0.113 0.000 2.181 195 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 195 Y C 2.468 178.240 175.900 -0.213 0.000 1.146 195 Y CA 1.310 59.319 58.100 -0.151 0.000 1.164 195 Y CB -0.270 38.184 38.460 -0.010 0.000 0.982 195 Y HN -0.047 nan 8.280 nan 0.000 0.515 196 K N 0.695 121.052 120.400 -0.070 0.000 2.009 196 K HA -0.173 4.147 4.320 0.000 0.000 0.210 196 K C 2.203 178.679 176.600 -0.206 0.000 1.049 196 K CA 1.772 57.917 56.287 -0.236 0.000 0.929 196 K CB -0.830 31.350 32.500 -0.534 0.000 0.714 196 K HN 0.180 nan 8.250 nan 0.000 0.440 197 A N 0.392 123.134 122.820 -0.129 0.000 1.898 197 A HA 0.012 4.332 4.320 0.000 0.000 0.216 197 A C 2.386 179.704 177.584 -0.442 0.000 1.181 197 A CA 2.066 54.054 52.037 -0.082 0.000 0.620 197 A CB -1.097 18.053 19.000 0.250 0.000 0.819 197 A HN 0.457 nan 8.150 nan 0.000 0.442 198 A N -0.412 121.771 122.820 -1.062 0.000 1.877 198 A HA 0.121 4.441 4.320 0.000 0.000 0.216 198 A C 2.425 179.570 177.584 -0.732 0.000 1.186 198 A CA 1.959 52.980 52.037 -1.693 0.000 0.620 198 A CB -1.420 16.637 19.000 -1.571 0.000 0.822 198 A HN 0.719 nan 8.150 nan 0.000 0.443 199 G N -0.244 108.293 108.800 -0.437 0.000 2.418 199 G HA2 -0.249 3.712 3.960 0.000 0.000 0.217 199 G HA3 -0.249 3.712 3.960 0.000 0.000 0.217 199 G C 1.154 175.950 174.900 -0.172 0.000 1.158 199 G CA 1.230 46.191 45.100 -0.233 0.000 0.771 199 G HN 0.443 nan 8.290 nan 0.000 0.545 200 D N 0.967 121.267 120.400 -0.166 0.000 2.123 200 D HA -0.055 4.585 4.640 0.000 0.000 0.196 200 D C 2.785 179.050 176.300 -0.059 0.000 0.992 200 D CA 1.291 55.236 54.000 -0.091 0.000 0.833 200 D CB -0.388 40.374 40.800 -0.064 0.000 0.954 200 D HN 0.319 nan 8.370 nan 0.000 0.455 201 A N 0.186 122.959 122.820 -0.078 0.000 1.929 201 A HA -0.031 4.289 4.320 0.000 0.000 0.216 201 A C 2.225 179.815 177.584 0.010 0.000 1.176 201 A CA 0.694 52.748 52.037 0.029 0.000 0.628 201 A CB -0.472 18.644 19.000 0.193 0.000 0.816 201 A HN 0.224 nan 8.150 nan 0.000 0.444 202 L N -1.285 119.904 121.223 -0.057 0.000 2.558 202 L HA 0.214 4.554 4.340 0.000 0.000 0.225 202 L C 1.558 178.407 176.870 -0.035 0.000 1.128 202 L CA 0.490 55.313 54.840 -0.028 0.000 0.868 202 L CB -0.165 41.871 42.059 -0.039 0.000 1.006 202 L HN 0.555 nan 8.230 nan 0.000 0.454 203 G N 1.346 110.120 108.800 -0.043 0.000 2.160 203 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 203 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 203 G C -0.029 174.851 174.900 -0.034 0.000 1.022 203 G CA 0.011 45.090 45.100 -0.035 0.000 0.741 203 G HN 0.320 nan 8.290 nan 0.000 0.508 204 I N -0.179 120.364 120.570 -0.046 0.000 2.533 204 I HA 0.257 4.428 4.170 0.000 0.000 0.290 204 I C -0.206 175.886 176.117 -0.042 0.000 1.056 204 I CA -1.127 60.152 61.300 -0.036 0.000 1.057 204 I CB 1.881 39.862 38.000 -0.032 0.000 1.240 204 I HN -0.003 nan 8.210 nan 0.000 0.423 205 N N 6.594 125.280 118.700 -0.024 0.000 2.671 205 N HA 0.193 4.933 4.740 0.000 0.000 0.274 205 N C 0.545 176.059 175.510 0.005 0.000 1.188 205 N CA 0.216 53.254 53.050 -0.019 0.000 1.065 205 N CB 0.387 38.869 38.487 -0.009 0.000 1.415 205 N HN 0.623 nan 8.380 nan 0.000 0.511 206 L N 1.798 123.026 121.223 0.008 0.000 2.418 206 L HA -0.017 4.323 4.340 0.000 0.000 0.218 206 L C 1.885 178.848 176.870 0.155 0.000 1.125 206 L CA 0.133 55.023 54.840 0.084 0.000 0.835 206 L CB -0.098 42.009 42.059 0.079 0.000 0.953 206 L HN 0.385 nan 8.230 nan 0.000 0.454 207 L N 0.448 121.729 121.223 0.097 0.000 2.046 207 L HA -0.138 4.203 4.340 0.000 0.000 0.208 207 L C 2.601 179.568 176.870 0.161 0.000 1.077 207 L CA 2.022 56.949 54.840 0.144 0.000 0.747 207 L CB -0.439 41.606 42.059 -0.023 0.000 0.896 207 L HN 0.154 nan 8.230 nan 0.000 0.432 208 A N -1.147 121.720 122.820 0.079 0.000 1.930 208 A HA -0.064 4.256 4.320 0.000 0.000 0.215 208 A C 1.335 178.948 177.584 0.048 0.000 1.176 208 A CA 1.227 53.302 52.037 0.065 0.000 0.632 208 A CB -0.364 18.660 19.000 0.041 0.000 0.819 208 A HN 0.489 nan 8.150 nan 0.000 0.445 209 N N -0.604 118.120 118.700 0.040 0.000 2.844 209 N HA 0.234 4.975 4.740 0.000 0.000 0.268 209 N C -2.399 173.120 175.510 0.015 0.000 1.574 209 N CA -1.891 51.187 53.050 0.048 0.000 0.838 209 N CB 1.193 39.707 38.487 0.045 0.000 1.177 209 N HN 0.078 nan 8.380 nan 0.000 0.495 210 P HA -0.066 nan 4.420 nan 0.000 0.225 210 P C 0.849 177.961 177.300 -0.314 0.000 1.156 210 P CA 0.781 63.701 63.100 -0.300 0.000 0.787 210 P CB 0.106 31.185 31.700 -1.036 0.000 0.802 211 Y N 0.169 120.336 120.300 -0.221 0.000 2.403 211 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 211 Y C 2.507 178.365 175.900 -0.070 0.000 1.143 211 Y CA 0.626 58.631 58.100 -0.159 0.000 1.257 211 Y CB -1.357 37.025 38.460 -0.131 0.000 0.984 211 Y HN -0.160 nan 8.280 nan 0.000 0.550 212 L N -1.049 120.222 121.223 0.080 0.000 2.129 212 L HA -0.240 4.101 4.340 0.000 0.000 0.212 212 L C 2.005 178.920 176.870 0.076 0.000 1.087 212 L CA 0.827 55.711 54.840 0.073 0.000 0.757 212 L CB -0.670 41.422 42.059 0.056 0.000 0.896 212 L HN 0.135 nan 8.230 nan 0.000 0.434 213 V N 0.165 120.105 119.914 0.044 0.000 2.970 213 V HA -0.188 3.933 4.120 0.000 0.000 0.260 213 V C 2.184 178.290 176.094 0.021 0.000 1.100 213 V CA 1.723 64.049 62.300 0.044 0.000 1.122 213 V CB -0.616 31.214 31.823 0.012 0.000 0.721 213 V HN 0.653 nan 8.190 nan 0.000 0.483 214 E N -0.536 119.631 120.200 -0.055 0.000 2.481 214 E HA -0.018 4.333 4.350 0.000 0.000 0.198 214 E C 1.679 178.187 176.600 -0.153 0.000 1.027 214 E CA 0.133 56.392 56.400 -0.235 0.000 0.900 214 E CB 0.120 29.714 29.700 -0.177 0.000 0.993 214 E HN 0.625 nan 8.360 nan 0.000 0.482 215 Q N 0.156 120.028 119.800 0.120 0.000 2.431 215 Q HA 0.077 4.417 4.340 0.000 0.000 0.244 215 Q C -0.113 176.063 176.000 0.293 0.000 0.880 215 Q CA 0.314 56.235 55.803 0.198 0.000 0.954 215 Q CB 0.792 29.596 28.738 0.111 0.000 1.105 215 Q HN 0.061 nan 8.270 nan 0.000 0.558 216 D N 0.285 120.835 120.400 0.250 0.000 2.446 216 D HA 0.173 4.813 4.640 0.000 0.000 0.251 216 D C -2.197 174.095 176.300 -0.013 0.000 1.137 216 D CA -2.155 51.896 54.000 0.085 0.000 0.890 216 D CB 1.685 42.522 40.800 0.063 0.000 1.071 216 D HN -0.175 nan 8.370 nan 0.000 0.528 217 P HA -0.098 nan 4.420 nan 0.000 0.218 217 P C 1.113 178.379 177.300 -0.055 0.000 1.148 217 P CA 1.088 63.861 63.100 -0.545 0.000 0.822 217 P CB 0.317 31.609 31.700 -0.680 0.000 0.784 218 A N -0.606 122.215 122.820 0.001 0.000 1.902 218 A HA -0.155 4.165 4.320 0.000 0.000 0.217 218 A C 2.326 179.970 177.584 0.101 0.000 1.181 218 A CA 1.843 53.925 52.037 0.076 0.000 0.623 218 A CB -1.652 17.361 19.000 0.021 0.000 0.818 218 A HN 0.052 nan 8.150 nan 0.000 0.443 219 V N -0.223 119.730 119.914 0.065 0.000 2.307 219 V HA -0.200 3.920 4.120 0.000 0.000 0.245 219 V C 3.058 179.204 176.094 0.086 0.000 1.045 219 V CA 1.781 64.121 62.300 0.067 0.000 1.024 219 V CB -1.280 30.570 31.823 0.046 0.000 0.651 219 V HN 0.612 nan 8.190 nan 0.000 0.449 220 A N -0.814 122.052 122.820 0.077 0.000 1.883 220 A HA -0.278 4.042 4.320 0.000 0.000 0.217 220 A C 1.973 179.591 177.584 0.057 0.000 1.186 220 A CA 2.181 54.249 52.037 0.052 0.000 0.624 220 A CB -0.974 18.087 19.000 0.102 0.000 0.822 220 A HN 0.666 nan 8.150 nan 0.000 0.444 221 W N -0.042 121.332 121.300 0.124 0.000 2.358 221 W HA -0.103 4.557 4.660 0.000 0.000 0.303 221 W C 2.410 178.991 176.519 0.103 0.000 1.208 221 W CA 1.404 58.822 57.345 0.122 0.000 1.274 221 W CB -0.002 29.485 29.460 0.044 0.000 1.138 221 W HN 0.235 nan 8.180 nan 0.000 0.515 222 K N -0.333 120.254 120.400 0.312 0.000 2.148 222 K HA -0.151 4.169 4.320 0.000 0.000 0.204 222 K C 2.043 178.801 176.600 0.263 0.000 1.050 222 K CA 1.901 58.346 56.287 0.263 0.000 0.942 222 K CB -0.711 31.917 32.500 0.212 0.000 0.724 222 K HN 0.240 nan 8.250 nan 0.000 0.446 223 T N -1.501 113.173 114.554 0.200 0.000 2.788 223 T HA -0.112 4.238 4.350 0.000 0.000 0.268 223 T C 2.107 177.020 174.700 0.355 0.000 1.044 223 T CA 1.342 63.566 62.100 0.206 0.000 1.139 223 T CB -0.650 68.237 68.868 0.032 0.000 0.867 223 T HN 0.253 nan 8.240 nan 0.000 0.454 224 G N 1.455 110.443 108.800 0.313 0.000 2.404 224 G HA2 0.018 3.978 3.960 0.000 0.000 0.215 224 G HA3 0.018 3.978 3.960 0.000 0.000 0.215 224 G C 1.562 176.692 174.900 0.382 0.000 1.174 224 G CA 0.620 45.972 45.100 0.421 0.000 0.780 224 G HN 0.522 nan 8.290 nan 0.000 0.537 225 L N -1.070 120.200 121.223 0.078 0.000 2.141 225 L HA 0.016 4.356 4.340 0.000 0.000 0.209 225 L C 2.575 179.065 176.870 -0.634 0.000 1.094 225 L CA 0.954 55.524 54.840 -0.450 0.000 0.763 225 L CB -0.356 41.378 42.059 -0.542 0.000 0.908 225 L HN 0.494 nan 8.230 nan 0.000 0.437 226 W N 0.342 121.370 121.300 -0.454 0.000 2.333 226 W HA -0.328 4.333 4.660 0.001 0.000 0.316 226 W C 2.600 179.048 176.519 -0.119 0.000 1.215 226 W CA 1.718 58.890 57.345 -0.289 0.000 1.278 226 W CB -0.766 28.712 29.460 0.029 0.000 1.154 226 W HN 0.083 nan 8.180 nan 0.000 0.486 227 Y N 0.007 120.169 120.300 -0.231 0.000 2.097 227 Y HA -0.333 4.217 4.550 0.000 0.000 0.282 227 Y C 2.611 178.329 175.900 -0.304 0.000 1.152 227 Y CA 2.768 60.580 58.100 -0.481 0.000 1.136 227 Y CB -1.244 37.217 38.460 0.002 0.000 0.975 227 Y HN 0.217 nan 8.280 nan 0.000 0.498 228 W N 1.182 122.449 121.300 -0.056 0.000 2.338 228 W HA -0.252 4.408 4.660 0.000 0.000 0.304 228 W C 1.182 177.604 176.519 -0.163 0.000 1.212 228 W CA 2.101 59.441 57.345 -0.008 0.000 1.264 228 W CB -0.357 29.112 29.460 0.016 0.000 1.142 228 W HN 0.223 nan 8.180 nan 0.000 0.512 229 N N -0.534 118.030 118.700 -0.228 0.000 2.299 229 N HA -0.073 4.667 4.740 0.000 0.000 0.187 229 N C 1.438 176.785 175.510 -0.271 0.000 1.099 229 N CA 1.286 54.193 53.050 -0.238 0.000 0.867 229 N CB 0.443 38.753 38.487 -0.295 0.000 0.974 229 N HN 0.147 nan 8.380 nan 0.000 0.477 230 S N -1.293 114.127 115.700 -0.466 0.000 2.628 230 S HA 0.198 4.668 4.470 0.000 0.000 0.246 230 S C 0.326 174.600 174.600 -0.543 0.000 1.062 230 S CA -0.373 57.565 58.200 -0.437 0.000 1.028 230 S CB 0.743 63.670 63.200 -0.455 0.000 0.985 230 S HN -0.119 nan 8.310 nan 0.000 0.551 231 Q N 1.574 120.905 119.800 -0.782 0.000 2.309 231 Q HA 0.512 4.852 4.340 0.000 0.000 0.264 231 Q C -0.415 175.223 176.000 -0.602 0.000 1.008 231 Q CA -0.458 54.853 55.803 -0.820 0.000 0.853 231 Q CB 1.618 29.468 28.738 -1.480 0.000 1.314 231 Q HN 0.195 nan 8.270 nan 0.000 0.448 232 N N 0.773 119.239 118.700 -0.390 0.000 2.395 232 N HA 0.037 4.777 4.740 0.000 0.000 0.175 232 N C 0.994 176.392 175.510 -0.187 0.000 1.029 232 N CA 0.959 53.855 53.050 -0.256 0.000 0.897 232 N CB 0.113 38.499 38.487 -0.169 0.000 0.991 232 N HN 0.841 nan 8.380 nan 0.000 0.441 233 G N 1.372 110.072 108.800 -0.166 0.000 2.582 233 G HA2 -0.281 3.680 3.960 0.000 0.000 0.288 233 G HA3 -0.281 3.680 3.960 0.000 0.000 0.288 233 G C -1.662 173.234 174.900 -0.006 0.000 1.247 233 G CA 0.307 45.419 45.100 0.020 0.000 0.972 233 G HN 0.214 nan 8.290 nan 0.000 0.557 234 P HA 0.157 nan 4.420 nan 0.000 0.228 234 P C 1.306 178.586 177.300 -0.033 0.000 1.151 234 P CA 1.870 64.966 63.100 -0.005 0.000 0.770 234 P CB -0.250 31.459 31.700 0.015 0.000 0.786 235 G N -0.682 108.087 108.800 -0.051 0.000 2.574 235 G HA2 0.325 4.286 3.960 0.000 0.000 0.248 235 G HA3 0.325 4.286 3.960 0.000 0.000 0.248 235 G C 0.621 175.473 174.900 -0.080 0.000 1.422 235 G CA 0.401 45.460 45.100 -0.070 0.000 1.051 235 G HN 0.130 nan 8.290 nan 0.000 0.560 236 T N -2.895 111.607 114.554 -0.088 0.000 3.040 236 T HA 0.379 4.729 4.350 0.000 0.000 0.266 236 T C 0.530 175.172 174.700 -0.095 0.000 1.005 236 T CA 0.415 62.466 62.100 -0.082 0.000 0.906 236 T CB -0.355 68.474 68.868 -0.065 0.000 1.082 236 T HN 0.698 nan 8.240 nan 0.000 0.531 237 M N 0.274 119.800 119.600 -0.124 0.000 2.644 237 M HA 0.601 5.081 4.480 0.000 0.000 0.273 237 M C -0.866 175.315 176.300 -0.199 0.000 1.253 237 M CA -0.985 54.232 55.300 -0.138 0.000 0.852 237 M CB 1.575 34.103 32.600 -0.119 0.000 1.708 237 M HN -0.014 nan 8.290 nan 0.000 0.471 238 T N -1.600 112.827 114.554 -0.213 0.000 2.918 238 T HA 0.364 4.714 4.350 0.000 0.000 0.302 238 T C -2.237 172.229 174.700 -0.390 0.000 1.045 238 T CA -1.049 60.867 62.100 -0.306 0.000 1.114 238 T CB 0.437 69.154 68.868 -0.251 0.000 0.965 238 T HN 0.552 nan 8.240 nan 0.000 0.540 239 P HA -0.194 nan 4.420 nan 0.000 0.217 239 P C 1.279 178.085 177.300 -0.823 0.000 1.151 239 P CA 1.454 63.954 63.100 -1.001 0.000 0.849 239 P CB -0.117 30.427 31.700 -1.927 0.000 0.787 240 H N -0.310 118.305 119.070 -0.758 0.000 2.290 240 H HA -0.124 4.433 4.556 0.000 0.000 0.298 240 H C 1.780 177.082 175.328 -0.043 0.000 1.087 240 H CA 2.072 58.038 56.048 -0.137 0.000 1.291 240 H CB -0.653 29.117 29.762 0.014 0.000 1.369 240 H HN -0.037 nan 8.280 nan 0.000 0.492 241 N N 0.343 118.946 118.700 -0.161 0.000 2.223 241 N HA -0.108 4.632 4.740 0.000 0.000 0.185 241 N C 1.966 177.386 175.510 -0.149 0.000 1.016 241 N CA 1.115 54.066 53.050 -0.166 0.000 0.863 241 N CB -0.628 37.816 38.487 -0.072 0.000 0.983 241 N HN 0.558 nan 8.380 nan 0.000 0.429 242 A N 1.322 124.045 122.820 -0.162 0.000 1.883 242 A HA -0.122 4.199 4.320 0.000 0.000 0.217 242 A C 2.069 179.619 177.584 -0.057 0.000 1.186 242 A CA 1.072 53.038 52.037 -0.120 0.000 0.624 242 A CB -0.364 18.536 19.000 -0.167 0.000 0.822 242 A HN 0.117 nan 8.150 nan 0.000 0.444 243 I N -0.590 119.962 120.570 -0.030 0.000 2.277 243 I HA -0.104 4.066 4.170 0.000 0.000 0.243 243 I C 2.524 178.640 176.117 -0.001 0.000 1.094 243 I CA 0.902 62.239 61.300 0.062 0.000 1.393 243 I CB -1.382 36.743 38.000 0.207 0.000 1.078 243 I HN 0.120 nan 8.210 nan 0.000 0.417 244 V N 1.781 121.626 119.914 -0.115 0.000 2.343 244 V HA -0.211 3.910 4.120 0.000 0.000 0.247 244 V C 1.632 177.686 176.094 -0.066 0.000 1.051 244 V CA 1.567 63.785 62.300 -0.136 0.000 1.036 244 V CB -0.672 30.951 31.823 -0.334 0.000 0.654 244 V HN 0.435 nan 8.190 nan 0.000 0.451 245 N N 0.368 119.028 118.700 -0.066 0.000 2.370 245 N HA 0.025 4.765 4.740 0.000 0.000 0.198 245 N C 0.667 176.169 175.510 -0.014 0.000 1.156 245 N CA 0.179 53.208 53.050 -0.035 0.000 0.839 245 N CB -0.563 37.900 38.487 -0.040 0.000 0.989 245 N HN 0.500 nan 8.380 nan 0.000 0.468 246 N N -0.057 118.644 118.700 0.001 0.000 2.721 246 N HA -0.251 4.489 4.740 0.000 0.000 0.249 246 N C 0.553 176.075 175.510 0.019 0.000 1.072 246 N CA 0.620 53.685 53.050 0.025 0.000 0.710 246 N CB -0.942 37.562 38.487 0.028 0.000 0.993 246 N HN 0.377 nan 8.380 nan 0.000 0.547 247 A N -0.396 122.425 122.820 0.002 0.000 2.123 247 A HA 0.534 4.854 4.320 0.000 0.000 0.214 247 A C 1.255 178.842 177.584 0.004 0.000 1.152 247 A CA 1.272 53.304 52.037 -0.008 0.000 0.728 247 A CB -0.080 18.899 19.000 -0.035 0.000 0.814 247 A HN 1.480 nan 8.150 nan 0.000 0.464 248 G N -2.518 106.299 108.800 0.028 0.000 2.742 248 G HA2 -0.009 3.952 3.960 0.000 0.000 0.686 248 G HA3 -0.009 3.952 3.960 0.000 0.000 0.686 248 G C 0.019 174.944 174.900 0.042 0.000 1.220 248 G CA -0.123 45.016 45.100 0.064 0.000 0.783 248 G HN 0.683 nan 8.290 nan 0.000 0.646 249 F N 2.133 122.033 119.950 -0.084 0.000 2.147 249 F HA -0.080 4.447 4.527 0.000 0.000 0.301 249 F C 2.440 178.147 175.800 -0.155 0.000 1.084 249 F CA 3.397 61.251 58.000 -0.242 0.000 1.268 249 F CB -0.335 38.331 39.000 -0.558 0.000 1.009 249 F HN 0.793 nan 8.300 nan 0.000 0.486 250 G N -0.102 108.637 108.800 -0.102 0.000 2.469 250 G HA2 -0.286 3.675 3.960 0.000 0.000 0.219 250 G HA3 -0.286 3.675 3.960 0.000 0.000 0.219 250 G C 1.557 176.326 174.900 -0.218 0.000 1.150 250 G CA 1.000 46.008 45.100 -0.152 0.000 0.763 250 G HN 0.375 nan 8.290 nan 0.000 0.561 251 E N 0.413 120.501 120.200 -0.187 0.000 2.150 251 E HA -0.123 4.227 4.350 0.000 0.000 0.193 251 E C 2.904 179.351 176.600 -0.255 0.000 0.985 251 E CA 1.503 57.793 56.400 -0.183 0.000 0.814 251 E CB -0.691 28.922 29.700 -0.145 0.000 0.752 251 E HN 0.643 nan 8.360 nan 0.000 0.466 252 T N -0.518 113.816 114.554 -0.366 0.000 2.777 252 T HA -0.088 4.263 4.350 0.000 0.000 0.266 252 T C 2.164 176.664 174.700 -0.335 0.000 1.040 252 T CA 0.883 62.740 62.100 -0.405 0.000 1.141 252 T CB -0.425 68.192 68.868 -0.418 0.000 0.868 252 T HN 0.075 nan 8.240 nan 0.000 0.444 253 I N 0.933 121.231 120.570 -0.454 0.000 2.179 253 I HA -0.117 4.053 4.170 0.000 0.000 0.242 253 I C 3.156 179.182 176.117 -0.153 0.000 1.088 253 I CA 1.540 62.658 61.300 -0.302 0.000 1.357 253 I CB -0.483 37.334 38.000 -0.306 0.000 1.051 253 I HN 0.216 nan 8.210 nan 0.000 0.409 254 R N 0.801 121.214 120.500 -0.146 0.000 2.091 254 R HA -0.164 4.176 4.340 0.000 0.000 0.238 254 R C 2.324 178.594 176.300 -0.050 0.000 1.136 254 R CA 1.936 57.985 56.100 -0.084 0.000 0.959 254 R CB -0.082 30.165 30.300 -0.088 0.000 0.856 254 R HN 0.241 nan 8.270 nan 0.000 0.437 255 S N -0.014 115.646 115.700 -0.067 0.000 2.453 255 S HA 0.013 4.483 4.470 0.000 0.000 0.231 255 S C 1.706 176.397 174.600 0.153 0.000 1.005 255 S CA 0.715 58.911 58.200 -0.006 0.000 0.949 255 S CB 0.063 63.204 63.200 -0.099 0.000 0.774 255 S HN 0.303 nan 8.310 nan 0.000 0.510 256 I N 0.639 121.269 120.570 0.099 0.000 2.628 256 I HA 0.113 4.283 4.170 0.000 0.000 0.255 256 I C 1.009 177.171 176.117 0.075 0.000 1.119 256 I CA 0.655 62.017 61.300 0.103 0.000 1.448 256 I CB 0.179 38.216 38.000 0.061 0.000 1.133 256 I HN 0.148 nan 8.210 nan 0.000 0.438 257 N N -0.026 118.704 118.700 0.050 0.000 2.550 257 N HA 0.141 4.881 4.740 0.000 0.000 0.277 257 N C 0.704 176.237 175.510 0.039 0.000 1.595 257 N CA 0.240 53.329 53.050 0.066 0.000 0.888 257 N CB 0.426 38.959 38.487 0.077 0.000 1.424 257 N HN 0.107 nan 8.380 nan 0.000 0.501 258 G N -0.030 108.784 108.800 0.024 0.000 2.408 258 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 258 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 258 G C 1.456 176.364 174.900 0.013 0.000 1.150 258 G CA 0.949 46.049 45.100 0.001 0.000 0.776 258 G HN 0.400 nan 8.290 nan 0.000 0.542 259 A N 0.199 123.036 122.820 0.029 0.000 1.978 259 A HA 0.116 4.436 4.320 0.000 0.000 0.220 259 A C 2.370 179.975 177.584 0.035 0.000 1.170 259 A CA 1.300 53.354 52.037 0.029 0.000 0.636 259 A CB -0.251 18.771 19.000 0.037 0.000 0.810 259 A HN 0.382 nan 8.150 nan 0.000 0.448 260 L N -1.999 119.253 121.223 0.048 0.000 2.316 260 L HA 0.046 4.386 4.340 0.000 0.000 0.207 260 L C 2.443 179.335 176.870 0.037 0.000 1.070 260 L CA 0.782 55.652 54.840 0.050 0.000 0.820 260 L CB -0.241 41.861 42.059 0.072 0.000 0.992 260 L HN 0.363 nan 8.230 nan 0.000 0.466 261 E N -0.841 119.377 120.200 0.030 0.000 2.140 261 E HA -0.005 4.345 4.350 0.000 0.000 0.191 261 E C 0.770 177.374 176.600 0.006 0.000 0.973 261 E CA 0.192 56.603 56.400 0.018 0.000 0.829 261 E CB 0.262 29.966 29.700 0.007 0.000 0.781 261 E HN 0.387 nan 8.360 nan 0.000 0.466 262 c N 1.431 120.030 118.600 -0.002 0.000 2.470 262 c HA 0.129 4.699 4.570 0.000 0.000 0.350 262 c C 0.730 174.820 174.090 -0.001 0.000 1.341 262 c CA -0.642 55.682 56.329 -0.009 0.000 2.440 262 c CB 0.059 42.556 42.510 -0.021 0.000 2.295 262 c HN 0.541 nan 8.230 nan 0.000 0.645 263 N N 0.278 118.976 118.700 -0.003 0.000 2.754 263 N HA -0.181 4.559 4.740 0.000 0.000 0.248 263 N C 0.703 176.215 175.510 0.004 0.000 1.093 263 N CA 1.503 54.553 53.050 -0.000 0.000 0.699 263 N CB -1.546 36.940 38.487 -0.002 0.000 1.016 263 N HN 1.483 nan 8.380 nan 0.000 0.552 264 G N -1.956 106.848 108.800 0.006 0.000 2.179 264 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 264 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 264 G C 1.227 176.135 174.900 0.012 0.000 0.977 264 G CA 0.962 46.068 45.100 0.010 0.000 0.641 264 G HN 0.861 nan 8.290 nan 0.000 0.533 265 G N -0.038 108.769 108.800 0.013 0.000 2.418 265 G HA2 0.039 3.999 3.960 0.000 0.000 0.217 265 G HA3 0.039 3.999 3.960 0.000 0.000 0.217 265 G C 0.793 175.706 174.900 0.022 0.000 1.158 265 G CA 1.401 46.511 45.100 0.018 0.000 0.771 265 G HN 0.919 nan 8.290 nan 0.000 0.545 266 N N -0.589 118.124 118.700 0.021 0.000 2.732 266 N HA 0.240 4.980 4.740 0.000 0.000 0.235 266 N C -2.309 173.215 175.510 0.023 0.000 1.466 266 N CA -1.211 51.855 53.050 0.027 0.000 0.751 266 N CB 1.531 40.040 38.487 0.036 0.000 1.317 266 N HN -0.134 nan 8.380 nan 0.000 0.525 267 P HA -0.022 nan 4.420 nan 0.000 0.220 267 P C 1.142 178.458 177.300 0.026 0.000 1.148 267 P CA 0.912 64.025 63.100 0.021 0.000 0.803 267 P CB 0.390 32.102 31.700 0.020 0.000 0.782 268 A N -0.164 122.675 122.820 0.030 0.000 1.877 268 A HA -0.227 4.093 4.320 0.000 0.000 0.216 268 A C 2.276 179.888 177.584 0.046 0.000 1.186 268 A CA 1.458 53.517 52.037 0.037 0.000 0.620 268 A CB -1.178 17.845 19.000 0.038 0.000 0.822 268 A HN 0.105 nan 8.150 nan 0.000 0.443 269 Q N -0.420 119.409 119.800 0.048 0.000 2.172 269 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 269 Q C 2.311 178.296 176.000 -0.026 0.000 0.964 269 Q CA 1.244 57.078 55.803 0.051 0.000 0.855 269 Q CB -0.478 28.310 28.738 0.084 0.000 0.918 269 Q HN 0.500 nan 8.270 nan 0.000 0.444 270 V N 1.135 121.043 119.914 -0.010 0.000 2.295 270 V HA -0.280 3.840 4.120 0.000 0.000 0.246 270 V C 2.408 178.522 176.094 0.033 0.000 1.049 270 V CA 2.043 64.338 62.300 -0.008 0.000 1.024 270 V CB -0.501 31.326 31.823 0.007 0.000 0.648 270 V HN 0.294 nan 8.190 nan 0.000 0.447 271 Q N 0.177 120.000 119.800 0.040 0.000 2.124 271 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 271 Q C 2.457 178.488 176.000 0.051 0.000 0.977 271 Q CA 2.085 57.920 55.803 0.052 0.000 0.850 271 Q CB -0.636 28.126 28.738 0.041 0.000 0.901 271 Q HN 0.596 nan 8.270 nan 0.000 0.429 272 S N -0.398 115.331 115.700 0.049 0.000 2.365 272 S HA -0.223 4.248 4.470 0.000 0.000 0.225 272 S C 1.876 176.511 174.600 0.058 0.000 1.039 272 S CA 1.515 59.758 58.200 0.073 0.000 1.033 272 S CB -0.144 63.151 63.200 0.160 0.000 0.887 272 S HN 0.488 nan 8.310 nan 0.000 0.447 273 R N 0.166 120.664 120.500 -0.003 0.000 2.075 273 R HA 0.056 4.396 4.340 0.000 0.000 0.232 273 R C 2.387 178.797 176.300 0.185 0.000 1.126 273 R CA 1.692 57.828 56.100 0.061 0.000 0.963 273 R CB -0.545 29.767 30.300 0.020 0.000 0.858 273 R HN 0.474 nan 8.270 nan 0.000 0.435 274 I N 1.480 122.172 120.570 0.204 0.000 2.208 274 I HA -0.306 3.865 4.170 0.000 0.000 0.245 274 I C 1.700 177.829 176.117 0.020 0.000 1.097 274 I CA 1.150 62.532 61.300 0.137 0.000 1.363 274 I CB -0.420 37.677 38.000 0.161 0.000 1.051 274 I HN 0.167 nan 8.210 nan 0.000 0.413 275 N N 1.006 119.711 118.700 0.008 0.000 2.061 275 N HA -0.238 4.502 4.740 0.000 0.000 0.193 275 N C 1.821 177.263 175.510 -0.113 0.000 1.030 275 N CA 1.364 54.390 53.050 -0.040 0.000 0.856 275 N CB -0.388 38.087 38.487 -0.019 0.000 1.023 275 N HN 0.208 nan 8.380 nan 0.000 0.424 276 K N 0.502 120.815 120.400 -0.144 0.000 2.057 276 K HA -0.009 4.311 4.320 0.000 0.000 0.206 276 K C 1.840 178.144 176.600 -0.494 0.000 1.050 276 K CA 0.569 56.639 56.287 -0.361 0.000 0.935 276 K CB -0.710 31.574 32.500 -0.360 0.000 0.715 276 K HN 0.094 nan 8.250 nan 0.000 0.439 277 F N 1.385 121.039 119.950 -0.494 0.000 2.095 277 F HA -0.207 4.320 4.527 0.000 0.000 0.298 277 F C 1.772 177.379 175.800 -0.320 0.000 1.104 277 F CA 2.169 59.854 58.000 -0.526 0.000 1.232 277 F CB -0.978 37.355 39.000 -1.111 0.000 0.987 277 F HN 0.042 nan 8.300 nan 0.000 0.475 278 T N 0.491 114.793 114.554 -0.419 0.000 2.684 278 T HA -0.273 4.077 4.350 0.000 0.000 0.267 278 T C 1.871 176.416 174.700 -0.259 0.000 1.036 278 T CA 1.932 63.794 62.100 -0.396 0.000 1.148 278 T CB -0.424 68.323 68.868 -0.202 0.000 0.863 278 T HN 0.410 nan 8.240 nan 0.000 0.436 279 Q N -0.238 119.464 119.800 -0.164 0.000 2.061 279 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 279 Q C 2.124 178.186 176.000 0.104 0.000 0.984 279 Q CA 1.446 57.226 55.803 -0.038 0.000 0.846 279 Q CB -0.283 28.451 28.738 -0.007 0.000 0.902 279 Q HN 0.429 nan 8.270 nan 0.000 0.421 280 F N 0.512 120.343 119.950 -0.198 0.000 2.186 280 F HA -0.154 4.373 4.527 0.000 0.000 0.299 280 F C 2.772 178.448 175.800 -0.206 0.000 1.090 280 F CA 1.569 59.466 58.000 -0.171 0.000 1.307 280 F CB -1.452 37.490 39.000 -0.096 0.000 1.019 280 F HN 0.204 nan 8.300 nan 0.000 0.489 281 T N -2.066 112.388 114.554 -0.167 0.000 2.788 281 T HA -0.219 4.131 4.350 0.000 0.000 0.268 281 T C 1.772 176.382 174.700 -0.148 0.000 1.044 281 T CA 1.353 63.307 62.100 -0.243 0.000 1.139 281 T CB -0.562 68.018 68.868 -0.479 0.000 0.867 281 T HN 0.330 nan 8.240 nan 0.000 0.454 282 Q N 0.510 120.233 119.800 -0.129 0.000 2.079 282 Q HA 0.135 4.476 4.340 0.000 0.000 0.200 282 Q C 2.442 178.400 176.000 -0.070 0.000 0.974 282 Q CA 1.318 57.067 55.803 -0.090 0.000 0.840 282 Q CB -0.381 28.309 28.738 -0.079 0.000 0.898 282 Q HN 0.541 nan 8.270 nan 0.000 0.430 283 I N 0.608 121.141 120.570 -0.061 0.000 2.264 283 I HA -0.290 3.880 4.170 0.000 0.000 0.248 283 I C 1.875 177.938 176.117 -0.090 0.000 1.111 283 I CA 1.182 62.434 61.300 -0.080 0.000 1.382 283 I CB -0.071 37.856 38.000 -0.122 0.000 1.060 283 I HN 0.227 nan 8.210 nan 0.000 0.418 284 L N -0.073 121.097 121.223 -0.089 0.000 2.509 284 L HA 0.185 4.525 4.340 0.000 0.000 0.222 284 L C 1.290 178.116 176.870 -0.073 0.000 1.123 284 L CA 0.485 55.272 54.840 -0.088 0.000 0.856 284 L CB -0.307 41.701 42.059 -0.085 0.000 0.985 284 L HN 0.465 nan 8.230 nan 0.000 0.456 285 G N 1.054 109.813 108.800 -0.069 0.000 2.248 285 G HA2 -0.240 3.720 3.960 0.000 0.000 0.263 285 G HA3 -0.240 3.720 3.960 0.000 0.000 0.263 285 G C 0.078 174.946 174.900 -0.054 0.000 1.082 285 G CA 0.497 45.562 45.100 -0.058 0.000 0.863 285 G HN 0.287 nan 8.290 nan 0.000 0.495 286 T N -0.946 113.569 114.554 -0.066 0.000 2.864 286 T HA 0.833 5.183 4.350 0.000 0.000 0.289 286 T C 0.758 175.412 174.700 -0.077 0.000 1.082 286 T CA 0.753 62.820 62.100 -0.054 0.000 1.009 286 T CB 1.543 70.389 68.868 -0.036 0.000 1.234 286 T HN 1.106 nan 8.240 nan 0.000 0.526 287 T N -0.984 113.539 114.554 -0.052 0.000 2.927 287 T HA 0.379 4.729 4.350 0.000 0.000 0.281 287 T C 1.619 176.276 174.700 -0.073 0.000 0.998 287 T CA 0.162 62.225 62.100 -0.062 0.000 1.019 287 T CB 0.891 69.747 68.868 -0.019 0.000 1.061 287 T HN 0.746 nan 8.240 nan 0.000 0.518 288 T N -1.670 112.831 114.554 -0.088 0.000 2.951 288 T HA 0.383 4.733 4.350 0.000 0.000 0.268 288 T C 1.465 176.299 174.700 0.224 0.000 1.073 288 T CA 0.530 62.608 62.100 -0.038 0.000 1.134 288 T CB -1.250 67.609 68.868 -0.015 0.000 0.884 288 T HN 1.881 nan 8.240 nan 0.000 0.479 289 G N 2.295 111.174 108.800 0.132 0.000 2.741 289 G HA2 -0.025 3.935 3.960 0.000 0.000 0.222 289 G HA3 -0.025 3.935 3.960 0.000 0.000 0.222 289 G C -2.794 172.191 174.900 0.142 0.000 1.364 289 G CA -0.463 44.722 45.100 0.142 0.000 0.866 289 G HN 0.614 nan 8.290 nan 0.000 0.555 290 P HA 0.333 nan 4.420 nan 0.000 0.281 290 P C -0.104 177.264 177.300 0.114 0.000 1.281 290 P CA -0.292 62.866 63.100 0.097 0.000 0.811 290 P CB 0.419 32.159 31.700 0.067 0.000 1.154 291 N N -0.339 118.413 118.700 0.087 0.000 2.688 291 N HA -0.144 4.597 4.740 0.000 0.000 0.258 291 N C 0.869 176.445 175.510 0.109 0.000 1.016 291 N CA 0.364 53.459 53.050 0.075 0.000 0.747 291 N CB -1.457 37.058 38.487 0.047 0.000 0.895 291 N HN 0.436 nan 8.380 nan 0.000 0.543 292 L N -1.675 119.637 121.223 0.149 0.000 2.240 292 L HA 0.010 4.350 4.340 0.000 0.000 0.211 292 L C 1.494 178.481 176.870 0.195 0.000 1.106 292 L CA 0.771 55.755 54.840 0.239 0.000 0.793 292 L CB -0.071 42.136 42.059 0.247 0.000 0.927 292 L HN 0.238 nan 8.230 nan 0.000 0.446 293 S N -1.446 114.318 115.700 0.106 0.000 2.758 293 S HA 0.569 5.039 4.470 0.000 0.000 0.292 293 S C -0.283 174.328 174.600 0.018 0.000 1.131 293 S CA -0.669 57.570 58.200 0.065 0.000 0.997 293 S CB 1.451 64.684 63.200 0.055 0.000 1.111 293 S HN 0.384 nan 8.310 nan 0.000 0.552 294 c N 0.000 118.601 118.600 0.001 0.000 2.653 294 c HA 0.000 4.570 4.570 0.000 0.000 0.325 294 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 294 c CB 0.000 42.482 42.510 -0.046 0.000 2.134 294 c HN 0.000 nan 8.230 nan 0.000 0.568