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 2dbt_1_B DATA FIRST_RESID 90 DATA SEQUENCE GFVVSEAQFN QMFPNRNAFY TYKGLTDALS AYPAFAKTGS DEVKKREAAA DATA SEQUENCE FLANVSHETG GLFYIKEVNE ANYPHYcDTT QSYGcPAGQA AYYGRGPIQL DATA SEQUENCE SWNFNYKAAG DALGINLLAN PYLVEQDPAV AWKTGLWYWN SQNGPGTMTP DATA SEQUENCE HNAIVNNAGF GETIRSINGA LEcNGGNPAQ VQSRINKFTQ FTQILGTTTG DATA SEQUENCE PNLSc 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 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 90 G C 0.000 174.997 174.900 0.162 0.000 0.946 90 G CA 0.000 45.157 45.100 0.095 0.000 0.502 91 F N 1.483 121.430 119.950 -0.004 0.000 2.572 91 F HA 0.305 4.832 4.527 0.000 0.000 0.370 91 F C 1.858 177.671 175.800 0.021 0.000 1.103 91 F CA -0.154 57.843 58.000 -0.005 0.000 1.286 91 F CB 1.557 40.537 39.000 -0.032 0.000 1.105 91 F HN 0.576 nan 8.300 nan 0.000 0.583 92 V N 4.303 124.065 119.914 -0.254 0.000 3.217 92 V HA 0.057 4.177 4.120 0.000 0.000 0.264 92 V C 0.337 176.153 176.094 -0.463 0.000 1.135 92 V CA 0.613 62.736 62.300 -0.296 0.000 1.142 92 V CB -0.991 30.728 31.823 -0.173 0.000 0.754 92 V HN 0.357 nan 8.190 nan 0.000 0.484 93 V N 3.184 122.509 119.914 -0.982 0.000 2.348 93 V HA 0.447 4.567 4.120 0.000 0.000 0.270 93 V C 0.777 176.737 176.094 -0.222 0.000 1.037 93 V CA 0.366 62.300 62.300 -0.609 0.000 0.872 93 V CB 0.628 32.045 31.823 -0.676 0.000 1.002 93 V HN 0.673 nan 8.190 nan 0.000 0.464 94 S N 2.946 118.586 115.700 -0.101 0.000 2.600 94 S HA 0.159 4.629 4.470 0.000 0.000 0.265 94 S C 1.101 175.587 174.600 -0.191 0.000 1.325 94 S CA 0.025 58.191 58.200 -0.058 0.000 1.002 94 S CB 1.072 64.227 63.200 -0.076 0.000 0.921 94 S HN 0.799 nan 8.310 nan 0.000 0.554 95 E N 1.185 121.062 120.200 -0.538 0.000 2.118 95 E HA -0.160 4.190 4.350 0.000 0.000 0.195 95 E C 2.172 178.624 176.600 -0.247 0.000 0.992 95 E CA 1.209 57.078 56.400 -0.884 0.000 0.804 95 E CB -0.552 28.617 29.700 -0.886 0.000 0.741 95 E HN 0.833 nan 8.360 nan 0.000 0.458 96 A N 0.807 123.534 122.820 -0.155 0.000 1.877 96 A HA -0.267 4.053 4.320 0.000 0.000 0.216 96 A C 2.062 179.616 177.584 -0.050 0.000 1.186 96 A CA 1.714 53.705 52.037 -0.076 0.000 0.620 96 A CB -0.559 18.401 19.000 -0.066 0.000 0.822 96 A HN 0.309 nan 8.150 nan 0.000 0.443 97 Q N -1.876 117.892 119.800 -0.053 0.000 2.084 97 Q HA -0.158 4.183 4.340 0.000 0.000 0.202 97 Q C 1.941 177.931 176.000 -0.017 0.000 0.978 97 Q CA 1.518 57.287 55.803 -0.057 0.000 0.844 97 Q CB -0.353 28.341 28.738 -0.073 0.000 0.898 97 Q HN 0.711 nan 8.270 nan 0.000 0.426 98 F N 2.323 122.228 119.950 -0.074 0.000 2.087 98 F HA -0.290 4.237 4.527 0.000 0.000 0.299 98 F C 1.758 177.631 175.800 0.122 0.000 1.100 98 F CA 1.608 59.659 58.000 0.084 0.000 1.226 98 F CB -0.252 38.859 39.000 0.184 0.000 0.983 98 F HN 0.054 nan 8.300 nan 0.000 0.479 99 N N 0.101 118.802 118.700 0.002 0.000 2.270 99 N HA -0.160 4.580 4.740 0.000 0.000 0.181 99 N C 1.928 177.376 175.510 -0.104 0.000 1.016 99 N CA 0.966 53.965 53.050 -0.084 0.000 0.870 99 N CB -0.523 37.972 38.487 0.013 0.000 0.979 99 N HN 0.535 nan 8.380 nan 0.000 0.431 100 Q N 0.033 119.766 119.800 -0.111 0.000 2.224 100 Q HA 0.014 4.355 4.340 0.000 0.000 0.203 100 Q C 1.752 177.623 176.000 -0.214 0.000 0.970 100 Q CA 0.825 56.554 55.803 -0.124 0.000 0.865 100 Q CB 0.129 28.803 28.738 -0.107 0.000 0.922 100 Q HN 0.393 nan 8.270 nan 0.000 0.445 101 M N -1.050 118.311 119.600 -0.399 0.000 2.236 101 M HA -0.038 4.442 4.480 0.000 0.000 0.266 101 M C -0.091 175.710 176.300 -0.833 0.000 1.070 101 M CA 0.971 55.761 55.300 -0.850 0.000 1.137 101 M CB 0.443 32.126 32.600 -1.528 0.000 1.378 101 M HN 0.006 nan 8.290 nan 0.000 0.426 102 F N 0.075 119.847 119.950 -0.297 0.000 2.449 102 F HA 0.315 4.842 4.527 0.000 0.000 0.329 102 F C -1.809 173.915 175.800 -0.126 0.000 1.245 102 F CA -2.076 55.814 58.000 -0.185 0.000 1.193 102 F CB 0.062 38.879 39.000 -0.306 0.000 1.425 102 F HN -0.078 nan 8.300 nan 0.000 0.544 103 P HA -0.083 nan 4.420 nan 0.000 0.226 103 P C 0.321 177.675 177.300 0.089 0.000 1.153 103 P CA 1.175 64.300 63.100 0.042 0.000 0.777 103 P CB 0.361 32.070 31.700 0.015 0.000 0.794 104 N N 0.130 118.913 118.700 0.137 0.000 2.273 104 N HA 0.061 4.801 4.740 0.000 0.000 0.231 104 N C 0.312 175.980 175.510 0.263 0.000 1.134 104 N CA -0.154 53.010 53.050 0.190 0.000 0.856 104 N CB 0.206 38.787 38.487 0.158 0.000 1.068 104 N HN 0.361 nan 8.380 nan 0.000 0.510 105 R N 0.694 121.320 120.500 0.210 0.000 2.570 105 R HA 0.120 4.461 4.340 0.000 0.000 0.277 105 R C 0.457 176.868 176.300 0.185 0.000 1.039 105 R CA -0.494 55.724 56.100 0.197 0.000 1.065 105 R CB 0.395 30.764 30.300 0.116 0.000 0.964 105 R HN -0.068 nan 8.270 nan 0.000 0.428 106 N N 1.755 120.561 118.700 0.177 0.000 2.345 106 N HA -0.132 4.608 4.740 0.000 0.000 0.243 106 N C 0.841 176.448 175.510 0.162 0.000 1.246 106 N CA 0.821 53.917 53.050 0.077 0.000 0.863 106 N CB 0.962 39.469 38.487 0.033 0.000 1.096 106 N HN 0.766 nan 8.380 nan 0.000 0.446 107 A N 4.268 127.144 122.820 0.094 0.000 1.972 107 A HA -0.185 4.135 4.320 0.000 0.000 0.219 107 A C 1.979 179.647 177.584 0.140 0.000 1.169 107 A CA 1.084 53.191 52.037 0.117 0.000 0.635 107 A CB -0.762 18.282 19.000 0.074 0.000 0.810 107 A HN 0.807 nan 8.150 nan 0.000 0.446 108 F N -0.134 119.769 119.950 -0.079 0.000 2.095 108 F HA -0.169 4.358 4.527 0.000 0.000 0.298 108 F C 0.548 176.276 175.800 -0.121 0.000 1.104 108 F CA 0.967 58.864 58.000 -0.173 0.000 1.232 108 F CB -0.373 38.404 39.000 -0.371 0.000 0.987 108 F HN 0.250 nan 8.300 nan 0.000 0.475 109 Y N 2.545 122.947 120.300 0.170 0.000 2.517 109 Y HA 0.152 4.702 4.550 0.000 0.000 0.341 109 Y C 0.901 177.015 175.900 0.357 0.000 1.247 109 Y CA -0.428 57.782 58.100 0.183 0.000 1.774 109 Y CB -1.367 37.229 38.460 0.228 0.000 1.641 109 Y HN -0.011 nan 8.280 nan 0.000 0.457 110 T N -2.126 112.623 114.554 0.325 0.000 2.913 110 T HA -0.007 4.343 4.350 0.000 0.000 0.297 110 T C 0.938 175.774 174.700 0.226 0.000 1.029 110 T CA -0.574 61.691 62.100 0.276 0.000 1.104 110 T CB 0.753 69.678 68.868 0.095 0.000 0.964 110 T HN 0.589 nan 8.240 nan 0.000 0.532 111 Y N 2.436 122.723 120.300 -0.021 0.000 2.181 111 Y HA -0.091 4.459 4.550 0.000 0.000 0.288 111 Y C 2.401 178.068 175.900 -0.389 0.000 1.146 111 Y CA 2.050 59.835 58.100 -0.525 0.000 1.164 111 Y CB -0.391 37.854 38.460 -0.358 0.000 0.982 111 Y HN 0.769 nan 8.280 nan 0.000 0.515 112 K N 0.268 120.583 120.400 -0.142 0.000 2.015 112 K HA -0.154 4.166 4.320 0.000 0.000 0.216 112 K C 2.360 178.783 176.600 -0.295 0.000 1.052 112 K CA 2.185 58.356 56.287 -0.194 0.000 0.937 112 K CB -1.323 31.150 32.500 -0.045 0.000 0.719 112 K HN 0.401 nan 8.250 nan 0.000 0.446 113 G N 0.615 109.301 108.800 -0.190 0.000 2.462 113 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 113 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 113 G C 1.426 176.134 174.900 -0.320 0.000 1.121 113 G CA 1.026 46.055 45.100 -0.119 0.000 0.758 113 G HN 0.344 nan 8.290 nan 0.000 0.559 114 L N 1.586 122.303 121.223 -0.844 0.000 1.988 114 L HA -0.020 4.320 4.340 0.000 0.000 0.207 114 L C 3.167 179.528 176.870 -0.849 0.000 1.071 114 L CA 2.956 56.995 54.840 -1.334 0.000 0.744 114 L CB -1.318 39.610 42.059 -1.885 0.000 0.893 114 L HN 0.310 nan 8.230 nan 0.000 0.433 115 T N -3.309 110.734 114.554 -0.852 0.000 2.737 115 T HA -0.224 4.126 4.350 0.000 0.000 0.269 115 T C 1.612 176.079 174.700 -0.388 0.000 1.040 115 T CA 1.530 63.248 62.100 -0.636 0.000 1.142 115 T CB -0.903 67.629 68.868 -0.560 0.000 0.861 115 T HN 0.375 nan 8.240 nan 0.000 0.456 116 D N 2.311 122.525 120.400 -0.309 0.000 2.104 116 D HA 0.014 4.654 4.640 0.000 0.000 0.194 116 D C 2.451 178.659 176.300 -0.152 0.000 0.994 116 D CA 1.610 55.500 54.000 -0.183 0.000 0.830 116 D CB -0.807 39.917 40.800 -0.127 0.000 0.959 116 D HN 0.610 nan 8.370 nan 0.000 0.452 117 A N 0.250 122.972 122.820 -0.164 0.000 2.067 117 A HA -0.066 4.254 4.320 0.000 0.000 0.219 117 A C 2.260 179.770 177.584 -0.122 0.000 1.158 117 A CA 0.545 52.527 52.037 -0.092 0.000 0.661 117 A CB -0.668 18.320 19.000 -0.020 0.000 0.801 117 A HN 0.218 nan 8.150 nan 0.000 0.452 118 L N 0.351 121.435 121.223 -0.232 0.000 2.079 118 L HA -0.247 4.093 4.340 0.000 0.000 0.210 118 L C 3.047 179.879 176.870 -0.063 0.000 1.081 118 L CA 1.619 56.347 54.840 -0.186 0.000 0.752 118 L CB -0.559 41.320 42.059 -0.300 0.000 0.896 118 L HN 0.653 nan 8.230 nan 0.000 0.433 119 S N 0.350 116.003 115.700 -0.078 0.000 2.370 119 S HA -0.243 4.227 4.470 0.000 0.000 0.226 119 S C 2.107 176.676 174.600 -0.051 0.000 1.033 119 S CA 1.104 59.271 58.200 -0.054 0.000 1.011 119 S CB -0.438 62.725 63.200 -0.061 0.000 0.852 119 S HN 0.374 nan 8.310 nan 0.000 0.457 120 A N -0.485 122.313 122.820 -0.038 0.000 2.121 120 A HA 0.206 4.526 4.320 0.000 0.000 0.218 120 A C 0.556 177.955 177.584 -0.308 0.000 1.154 120 A CA 0.577 52.547 52.037 -0.113 0.000 0.679 120 A CB -0.496 18.492 19.000 -0.020 0.000 0.795 120 A HN 0.687 nan 8.150 nan 0.000 0.458 121 Y N -1.277 119.000 120.300 -0.039 0.000 2.562 121 Y HA 0.310 4.861 4.550 0.000 0.000 0.363 121 Y C -1.952 173.961 175.900 0.023 0.000 0.991 121 Y CA -2.098 55.989 58.100 -0.021 0.000 1.121 121 Y CB 0.885 39.312 38.460 -0.056 0.000 1.159 121 Y HN 0.157 nan 8.280 nan 0.000 0.651 122 P HA -0.271 nan 4.420 nan 0.000 0.217 122 P C 1.433 178.792 177.300 0.099 0.000 1.148 122 P CA 2.041 65.171 63.100 0.050 0.000 0.834 122 P CB 0.412 32.112 31.700 0.001 0.000 0.783 123 A N -1.369 121.520 122.820 0.114 0.000 2.014 123 A HA -0.071 4.249 4.320 0.000 0.000 0.218 123 A C 0.958 178.688 177.584 0.244 0.000 1.163 123 A CA 0.068 52.186 52.037 0.136 0.000 0.652 123 A CB -1.385 17.648 19.000 0.054 0.000 0.808 123 A HN 0.208 nan 8.150 nan 0.000 0.449 124 F N 0.614 120.634 119.950 0.117 0.000 2.502 124 F HA 0.375 4.902 4.527 0.000 0.000 0.371 124 F C 1.116 177.020 175.800 0.174 0.000 1.083 124 F CA -0.025 58.088 58.000 0.189 0.000 1.174 124 F CB 0.203 39.241 39.000 0.064 0.000 1.096 124 F HN 0.550 nan 8.300 nan 0.000 0.545 125 A N 3.869 126.408 122.820 -0.469 0.000 3.396 125 A HA -0.282 4.038 4.320 0.000 0.000 0.267 125 A C 1.692 179.229 177.584 -0.078 0.000 1.139 125 A CA 1.507 53.295 52.037 -0.414 0.000 1.115 125 A CB -1.914 16.711 19.000 -0.624 0.000 1.133 125 A HN 0.686 nan 8.150 nan 0.000 0.920 126 K N -0.282 120.122 120.400 0.008 0.000 2.276 126 K HA 0.113 4.433 4.320 0.000 0.000 0.198 126 K C 0.635 177.272 176.600 0.062 0.000 1.052 126 K CA 1.134 57.452 56.287 0.051 0.000 0.984 126 K CB -0.152 32.390 32.500 0.070 0.000 0.836 126 K HN 0.647 nan 8.250 nan 0.000 0.490 127 T N 1.184 115.796 114.554 0.097 0.000 2.919 127 T HA 0.418 4.768 4.350 0.000 0.000 0.302 127 T C 0.564 175.295 174.700 0.053 0.000 1.031 127 T CA 0.488 62.648 62.100 0.099 0.000 1.127 127 T CB 1.017 69.991 68.868 0.177 0.000 0.952 127 T HN 0.487 nan 8.240 nan 0.000 0.540 128 G N 2.245 111.070 108.800 0.043 0.000 2.757 128 G HA2 -0.060 3.900 3.960 0.000 0.000 0.638 128 G HA3 -0.060 3.900 3.960 0.000 0.000 0.638 128 G C 0.142 175.058 174.900 0.026 0.000 1.344 128 G CA -0.500 44.618 45.100 0.029 0.000 0.855 128 G HN 1.267 nan 8.290 nan 0.000 0.537 129 S N -0.869 114.845 115.700 0.023 0.000 2.650 129 S HA 0.276 4.746 4.470 0.000 0.000 0.251 129 S C 1.149 175.758 174.600 0.016 0.000 1.325 129 S CA 0.895 59.106 58.200 0.018 0.000 0.967 129 S CB 0.788 63.998 63.200 0.017 0.000 1.000 129 S HN 0.774 nan 8.310 nan 0.000 0.584 130 D N -0.039 120.367 120.400 0.010 0.000 2.137 130 D HA -0.085 4.555 4.640 0.000 0.000 0.202 130 D C 1.926 178.227 176.300 0.002 0.000 0.970 130 D CA 0.913 54.915 54.000 0.004 0.000 0.837 130 D CB -0.244 40.556 40.800 -0.001 0.000 0.981 130 D HN 0.760 nan 8.370 nan 0.000 0.475 131 E N 0.215 120.418 120.200 0.005 0.000 2.114 131 E HA -0.179 4.171 4.350 0.000 0.000 0.199 131 E C 2.131 178.746 176.600 0.026 0.000 1.008 131 E CA 0.945 57.350 56.400 0.009 0.000 0.810 131 E CB 0.250 29.957 29.700 0.011 0.000 0.739 131 E HN 0.091 nan 8.360 nan 0.000 0.456 132 V N 0.693 120.626 119.914 0.031 0.000 2.488 132 V HA -0.175 3.945 4.120 0.000 0.000 0.246 132 V C 2.170 178.290 176.094 0.045 0.000 1.046 132 V CA 1.448 63.777 62.300 0.049 0.000 1.053 132 V CB -0.288 31.561 31.823 0.042 0.000 0.679 132 V HN 0.194 nan 8.190 nan 0.000 0.458 133 K N 0.126 120.537 120.400 0.019 0.000 2.074 133 K HA -0.217 4.103 4.320 0.000 0.000 0.209 133 K C 2.260 178.852 176.600 -0.013 0.000 1.048 133 K CA 1.528 57.812 56.287 -0.006 0.000 0.926 133 K CB -0.199 32.297 32.500 -0.006 0.000 0.713 133 K HN 0.402 nan 8.250 nan 0.000 0.444 134 K N 0.458 120.856 120.400 -0.004 0.000 2.001 134 K HA -0.160 4.160 4.320 0.000 0.000 0.208 134 K C 2.278 178.916 176.600 0.064 0.000 1.048 134 K CA 1.047 57.328 56.287 -0.010 0.000 0.932 134 K CB -0.205 32.278 32.500 -0.028 0.000 0.715 134 K HN 0.131 nan 8.250 nan 0.000 0.437 135 R N 1.765 122.327 120.500 0.104 0.000 2.112 135 R HA -0.215 4.125 4.340 0.000 0.000 0.242 135 R C 2.085 178.603 176.300 0.363 0.000 1.137 135 R CA 1.952 58.192 56.100 0.233 0.000 0.944 135 R CB -0.200 30.244 30.300 0.241 0.000 0.857 135 R HN 0.226 nan 8.270 nan 0.000 0.435 136 E N -0.447 119.906 120.200 0.256 0.000 2.160 136 E HA -0.205 4.145 4.350 0.000 0.000 0.195 136 E C 1.721 178.479 176.600 0.264 0.000 0.991 136 E CA 1.170 57.752 56.400 0.304 0.000 0.810 136 E CB -0.050 29.743 29.700 0.155 0.000 0.742 136 E HN 0.557 nan 8.360 nan 0.000 0.466 137 A N 1.138 124.052 122.820 0.157 0.000 1.872 137 A HA -0.029 4.291 4.320 0.000 0.000 0.214 137 A C 2.397 180.220 177.584 0.399 0.000 1.187 137 A CA 1.559 53.749 52.037 0.255 0.000 0.614 137 A CB -0.698 18.374 19.000 0.121 0.000 0.826 137 A HN 0.361 nan 8.150 nan 0.000 0.442 138 A N 0.065 123.100 122.820 0.358 0.000 1.892 138 A HA 0.066 4.386 4.320 0.000 0.000 0.218 138 A C 2.519 180.506 177.584 0.671 0.000 1.188 138 A CA 2.450 54.772 52.037 0.475 0.000 0.631 138 A CB -1.116 18.063 19.000 0.298 0.000 0.822 138 A HN 1.091 nan 8.150 nan 0.000 0.447 139 A N -1.136 122.124 122.820 0.733 0.000 1.877 139 A HA -0.049 4.272 4.320 0.000 0.000 0.216 139 A C 2.086 179.976 177.584 0.510 0.000 1.186 139 A CA 1.736 54.222 52.037 0.748 0.000 0.620 139 A CB -0.784 18.676 19.000 0.766 0.000 0.822 139 A HN 0.776 nan 8.150 nan 0.000 0.443 140 F N 0.606 120.468 119.950 -0.147 0.000 2.075 140 F HA -0.136 4.391 4.527 0.000 0.000 0.297 140 F C 1.910 177.734 175.800 0.039 0.000 1.113 140 F CA 1.800 59.327 58.000 -0.788 0.000 1.218 140 F CB -0.407 38.072 39.000 -0.867 0.000 0.984 140 F HN 0.135 nan 8.300 nan 0.000 0.472 141 L N -0.004 121.399 121.223 0.299 0.000 2.046 141 L HA -0.188 4.152 4.340 0.000 0.000 0.208 141 L C 2.824 180.092 176.870 0.664 0.000 1.077 141 L CA 1.142 56.286 54.840 0.507 0.000 0.747 141 L CB -1.223 41.257 42.059 0.701 0.000 0.896 141 L HN 0.285 nan 8.230 nan 0.000 0.432 142 A N 0.124 123.280 122.820 0.560 0.000 1.908 142 A HA -0.229 4.091 4.320 0.000 0.000 0.218 142 A C 2.091 179.809 177.584 0.223 0.000 1.181 142 A CA 1.910 54.022 52.037 0.125 0.000 0.627 142 A CB -0.600 18.433 19.000 0.055 0.000 0.818 142 A HN 0.446 nan 8.150 nan 0.000 0.445 143 N N 0.022 118.895 118.700 0.288 0.000 2.166 143 N HA -0.114 4.627 4.740 0.000 0.000 0.186 143 N C 1.745 177.342 175.510 0.144 0.000 1.019 143 N CA 1.552 54.738 53.050 0.227 0.000 0.856 143 N CB -0.299 38.350 38.487 0.270 0.000 0.993 143 N HN 0.284 nan 8.380 nan 0.000 0.426 144 V N 0.507 120.445 119.914 0.040 0.000 2.358 144 V HA -0.163 3.957 4.120 0.000 0.000 0.246 144 V C 2.519 178.706 176.094 0.156 0.000 1.047 144 V CA 1.520 63.801 62.300 -0.030 0.000 1.035 144 V CB -0.601 31.108 31.823 -0.190 0.000 0.658 144 V HN 0.300 nan 8.190 nan 0.000 0.452 145 S N -0.784 115.151 115.700 0.392 0.000 2.370 145 S HA -0.302 4.168 4.470 0.000 0.000 0.226 145 S C 2.061 176.798 174.600 0.229 0.000 1.033 145 S CA 2.175 60.637 58.200 0.436 0.000 1.011 145 S CB -0.418 63.016 63.200 0.389 0.000 0.852 145 S HN 0.845 nan 8.310 nan 0.000 0.457 146 H N 0.543 119.681 119.070 0.113 0.000 2.423 146 H HA 0.087 4.643 4.556 0.000 0.000 0.297 146 H C 2.023 177.395 175.328 0.073 0.000 1.075 146 H CA 1.666 57.762 56.048 0.080 0.000 1.342 146 H CB 0.018 29.822 29.762 0.070 0.000 1.395 146 H HN 0.314 nan 8.280 nan 0.000 0.530 147 E N -0.458 119.826 120.200 0.140 0.000 2.208 147 E HA -0.069 4.281 4.350 0.000 0.000 0.193 147 E C 1.488 178.101 176.600 0.022 0.000 0.988 147 E CA 1.535 57.976 56.400 0.067 0.000 0.828 147 E CB 0.120 29.844 29.700 0.039 0.000 0.763 147 E HN 0.726 nan 8.360 nan 0.000 0.478 148 T N -3.771 110.817 114.554 0.056 0.000 3.058 148 T HA 0.383 4.733 4.350 0.000 0.000 0.278 148 T C 1.011 175.882 174.700 0.285 0.000 0.974 148 T CA 0.147 62.328 62.100 0.135 0.000 0.893 148 T CB 0.748 69.630 68.868 0.024 0.000 1.138 148 T HN 0.141 nan 8.240 nan 0.000 0.529 149 G N 1.301 110.221 108.800 0.199 0.000 2.392 149 G HA2 0.258 4.218 3.960 0.000 0.000 0.290 149 G HA3 0.258 4.218 3.960 0.000 0.000 0.290 149 G C 1.021 176.071 174.900 0.250 0.000 1.032 149 G CA 0.044 45.279 45.100 0.226 0.000 1.269 149 G HN 1.708 nan 8.290 nan 0.000 0.511 150 G N -0.183 108.773 108.800 0.260 0.000 2.249 150 G HA2 -0.089 3.871 3.960 0.000 0.000 0.273 150 G HA3 -0.089 3.871 3.960 0.000 0.000 0.273 150 G C 0.954 176.107 174.900 0.423 0.000 1.036 150 G CA 0.578 45.911 45.100 0.388 0.000 0.824 150 G HN 2.084 nan 8.290 nan 0.000 0.504 151 L N -3.666 117.679 121.223 0.204 0.000 4.291 151 L HA -0.282 4.058 4.340 0.000 0.000 0.413 151 L C 1.701 178.664 176.870 0.154 0.000 1.162 151 L CA 1.127 55.901 54.840 -0.110 0.000 0.961 151 L CB -1.676 40.080 42.059 -0.504 0.000 2.095 151 L HN 0.488 nan 8.230 nan 0.000 0.838 152 F N -0.102 119.881 119.950 0.053 0.000 2.206 152 F HA -0.004 4.523 4.527 0.000 0.000 0.298 152 F C 1.074 176.788 175.800 -0.142 0.000 1.090 152 F CA 0.920 58.870 58.000 -0.083 0.000 1.323 152 F CB 0.194 39.039 39.000 -0.259 0.000 1.028 152 F HN -0.019 nan 8.300 nan 0.000 0.492 153 Y N 0.223 120.638 120.300 0.192 0.000 2.330 153 Y HA 0.323 4.873 4.550 0.000 0.000 0.336 153 Y C 0.943 176.919 175.900 0.127 0.000 1.036 153 Y CA -0.837 57.311 58.100 0.081 0.000 1.125 153 Y CB 1.099 39.647 38.460 0.147 0.000 1.194 153 Y HN -0.120 nan 8.280 nan 0.000 0.469 154 I N 1.543 122.181 120.570 0.113 0.000 2.272 154 I HA -0.094 4.076 4.170 0.000 0.000 0.235 154 I C 0.599 176.714 176.117 -0.004 0.000 1.071 154 I CA 0.783 62.028 61.300 -0.092 0.000 1.374 154 I CB -0.038 37.659 38.000 -0.505 0.000 1.121 154 I HN 0.455 nan 8.210 nan 0.000 0.420 155 K N 1.474 121.883 120.400 0.015 0.000 2.090 155 K HA 0.206 4.526 4.320 0.000 0.000 0.250 155 K C -0.122 176.518 176.600 0.068 0.000 1.004 155 K CA -0.574 55.753 56.287 0.067 0.000 0.919 155 K CB 0.668 33.221 32.500 0.089 0.000 1.045 155 K HN 0.059 nan 8.250 nan 0.000 0.471 156 E N 0.702 120.945 120.200 0.071 0.000 2.452 156 E HA -0.068 4.282 4.350 0.000 0.000 0.261 156 E C 0.524 177.164 176.600 0.066 0.000 0.987 156 E CA -0.238 56.196 56.400 0.056 0.000 0.926 156 E CB 0.759 30.520 29.700 0.101 0.000 0.934 156 E HN 0.369 nan 8.360 nan 0.000 0.452 157 V N 3.632 123.490 119.914 -0.093 0.000 2.346 157 V HA -0.144 3.976 4.120 0.000 0.000 0.244 157 V C 1.239 177.242 176.094 -0.152 0.000 1.037 157 V CA 0.935 63.120 62.300 -0.193 0.000 1.029 157 V CB -0.384 31.194 31.823 -0.409 0.000 0.663 157 V HN 0.657 nan 8.190 nan 0.000 0.454 158 N N 1.316 119.951 118.700 -0.109 0.000 2.498 158 N HA -0.011 4.729 4.740 0.000 0.000 0.277 158 N C 1.040 176.368 175.510 -0.302 0.000 1.208 158 N CA 0.233 53.192 53.050 -0.153 0.000 1.029 158 N CB 0.446 38.883 38.487 -0.083 0.000 1.403 158 N HN 0.479 nan 8.380 nan 0.000 0.500 159 E N 1.421 121.256 120.200 -0.609 0.000 2.331 159 E HA -0.190 4.160 4.350 0.000 0.000 0.199 159 E C 1.482 177.719 176.600 -0.606 0.000 1.008 159 E CA 0.888 56.589 56.400 -1.165 0.000 0.843 159 E CB 0.118 29.278 29.700 -0.900 0.000 0.761 159 E HN 0.657 nan 8.360 nan 0.000 0.507 160 A N 1.352 123.990 122.820 -0.302 0.000 1.972 160 A HA -0.216 4.104 4.320 0.000 0.000 0.219 160 A C 1.676 179.217 177.584 -0.071 0.000 1.169 160 A CA 1.548 53.494 52.037 -0.152 0.000 0.635 160 A CB -0.429 18.506 19.000 -0.108 0.000 0.810 160 A HN 0.248 nan 8.150 nan 0.000 0.446 161 N N -1.865 116.820 118.700 -0.025 0.000 2.424 161 N HA -0.012 4.728 4.740 0.000 0.000 0.178 161 N C 1.138 176.788 175.510 0.233 0.000 1.060 161 N CA 0.361 53.442 53.050 0.052 0.000 0.901 161 N CB -0.138 38.374 38.487 0.042 0.000 0.979 161 N HN 0.421 nan 8.380 nan 0.000 0.451 162 Y N 1.168 121.517 120.300 0.082 0.000 2.062 162 Y HA -0.181 4.369 4.550 0.000 0.000 0.276 162 Y C -0.524 175.481 175.900 0.175 0.000 1.189 162 Y CA 0.931 59.140 58.100 0.182 0.000 1.130 162 Y CB -1.936 36.523 38.460 -0.000 0.000 0.959 162 Y HN 0.159 nan 8.280 nan 0.000 0.499 163 P HA -0.163 nan 4.420 nan 0.000 0.219 163 P C 1.516 178.838 177.300 0.037 0.000 1.146 163 P CA 1.781 64.955 63.100 0.123 0.000 0.808 163 P CB -0.294 31.453 31.700 0.080 0.000 0.779 164 H N -1.882 117.078 119.070 -0.184 0.000 2.568 164 H HA -0.061 4.495 4.556 0.000 0.000 0.275 164 H C 0.007 174.965 175.328 -0.617 0.000 1.028 164 H CA 0.903 56.718 56.048 -0.389 0.000 1.173 164 H CB -0.099 29.331 29.762 -0.553 0.000 1.335 164 H HN 0.189 nan 8.280 nan 0.000 0.614 165 Y N -1.107 119.086 120.300 -0.177 0.000 2.682 165 Y HA 0.147 4.698 4.550 0.000 0.000 0.251 165 Y C 0.405 176.309 175.900 0.006 0.000 1.172 165 Y CA -0.578 57.202 58.100 -0.533 0.000 1.186 165 Y CB 0.079 38.225 38.460 -0.522 0.000 1.216 165 Y HN 0.185 nan 8.280 nan 0.000 0.540 166 c N 1.844 120.622 118.600 0.297 0.000 2.317 166 c HA 0.364 4.934 4.570 0.000 0.000 0.306 166 c C -0.095 174.199 174.090 0.340 0.000 1.087 166 c CA -0.950 55.585 56.329 0.342 0.000 1.529 166 c CB -1.364 41.308 42.510 0.271 0.000 1.880 166 c HN 0.355 nan 8.230 nan 0.000 0.417 167 D N 3.401 124.074 120.400 0.454 0.000 2.401 167 D HA 0.035 4.675 4.640 0.000 0.000 0.254 167 D C 1.422 177.801 176.300 0.132 0.000 1.192 167 D CA 0.637 54.812 54.000 0.292 0.000 0.885 167 D CB 1.471 42.479 40.800 0.347 0.000 1.147 167 D HN 0.765 nan 8.370 nan 0.000 0.478 168 T N -0.951 113.641 114.554 0.063 0.000 3.037 168 T HA -0.082 4.268 4.350 0.000 0.000 0.252 168 T C 1.530 176.195 174.700 -0.057 0.000 1.073 168 T CA 0.597 62.700 62.100 0.005 0.000 1.091 168 T CB -0.388 68.492 68.868 0.019 0.000 0.935 168 T HN 0.408 nan 8.240 nan 0.000 0.488 169 T N 1.123 115.641 114.554 -0.060 0.000 3.816 169 T HA 0.088 4.438 4.350 0.000 0.000 0.256 169 T C 0.086 174.688 174.700 -0.163 0.000 1.117 169 T CA -0.207 61.836 62.100 -0.095 0.000 0.973 169 T CB -0.620 68.198 68.868 -0.083 0.000 1.070 169 T HN 0.288 nan 8.240 nan 0.000 0.604 170 Q N 0.950 120.599 119.800 -0.252 0.000 2.310 170 Q HA 0.342 4.682 4.340 0.000 0.000 0.270 170 Q C 1.179 176.867 176.000 -0.519 0.000 1.025 170 Q CA -0.160 55.338 55.803 -0.508 0.000 0.772 170 Q CB 2.135 30.320 28.738 -0.922 0.000 1.253 170 Q HN 0.502 nan 8.270 nan 0.000 0.450 171 S N 1.731 117.214 115.700 -0.363 0.000 2.400 171 S HA -0.282 4.188 4.470 0.000 0.000 0.234 171 S C 1.537 176.070 174.600 -0.112 0.000 1.049 171 S CA 2.242 60.344 58.200 -0.163 0.000 1.039 171 S CB -0.703 62.478 63.200 -0.031 0.000 0.856 171 S HN 0.732 nan 8.310 nan 0.000 0.465 172 Y N 1.179 121.493 120.300 0.023 0.000 2.490 172 Y HA 0.517 5.067 4.550 0.000 0.000 0.285 172 Y C 1.781 177.699 175.900 0.030 0.000 1.117 172 Y CA -0.723 57.392 58.100 0.025 0.000 1.262 172 Y CB -1.173 37.300 38.460 0.022 0.000 1.043 172 Y HN 0.461 nan 8.280 nan 0.000 0.553 173 G N 0.369 109.099 108.800 -0.116 0.000 2.550 173 G HA2 -0.317 3.643 3.960 0.000 0.000 0.277 173 G HA3 -0.317 3.643 3.960 0.000 0.000 0.277 173 G C -0.495 174.478 174.900 0.122 0.000 1.190 173 G CA 0.050 45.147 45.100 -0.005 0.000 0.971 173 G HN 0.580 nan 8.290 nan 0.000 0.559 174 c N 2.161 120.856 118.600 0.158 0.000 3.414 174 c HA 0.493 5.063 4.570 0.000 0.000 0.208 174 c C -0.617 173.641 174.090 0.280 0.000 1.422 174 c CA 0.032 56.531 56.329 0.283 0.000 1.437 174 c CB 0.779 43.478 42.510 0.314 0.000 1.850 174 c HN 0.664 nan 8.230 nan 0.000 0.481 175 P HA -0.067 nan 4.420 nan 0.000 0.228 175 P C 1.050 178.430 177.300 0.134 0.000 1.151 175 P CA 1.206 64.406 63.100 0.166 0.000 0.770 175 P CB 0.316 32.104 31.700 0.147 0.000 0.786 176 A N -0.665 122.246 122.820 0.151 0.000 2.308 176 A HA 0.555 4.875 4.320 0.000 0.000 0.217 176 A C 0.928 178.501 177.584 -0.018 0.000 1.216 176 A CA 0.419 52.470 52.037 0.023 0.000 0.864 176 A CB -0.443 18.513 19.000 -0.073 0.000 0.902 176 A HN 0.350 nan 8.150 nan 0.000 0.499 177 G N -0.393 108.426 108.800 0.030 0.000 2.640 177 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 177 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 177 G C -0.077 174.855 174.900 0.054 0.000 1.229 177 G CA -0.004 45.114 45.100 0.030 0.000 0.796 177 G HN 0.884 nan 8.290 nan 0.000 0.654 178 Q N -0.313 119.544 119.800 0.095 0.000 2.444 178 Q HA 0.577 4.918 4.340 0.000 0.000 0.206 178 Q C 1.536 177.617 176.000 0.136 0.000 0.948 178 Q CA 2.021 57.914 55.803 0.149 0.000 0.946 178 Q CB 0.601 29.413 28.738 0.122 0.000 1.027 178 Q HN 1.817 nan 8.270 nan 0.000 0.513 179 A N -0.121 122.749 122.820 0.083 0.000 2.631 179 A HA 0.741 5.061 4.320 0.000 0.000 0.294 179 A C 1.071 178.687 177.584 0.054 0.000 1.156 179 A CA 0.040 52.149 52.037 0.120 0.000 0.963 179 A CB 0.263 19.356 19.000 0.154 0.000 1.202 179 A HN 0.390 nan 8.150 nan 0.000 0.523 180 A N -1.015 121.657 122.820 -0.247 0.000 2.465 180 A HA 0.485 4.805 4.320 0.000 0.000 0.255 180 A C 0.040 176.847 177.584 -1.295 0.000 1.274 180 A CA 0.138 51.787 52.037 -0.648 0.000 0.920 180 A CB -0.249 18.391 19.000 -0.600 0.000 1.033 180 A HN 0.402 nan 8.150 nan 0.000 0.516 181 Y N 0.332 120.325 120.300 -0.512 0.000 2.764 181 Y HA 0.319 4.869 4.550 0.000 0.000 0.350 181 Y C 0.020 175.502 175.900 -0.697 0.000 0.982 181 Y CA -1.660 55.981 58.100 -0.765 0.000 1.431 181 Y CB -0.839 37.323 38.460 -0.497 0.000 1.326 181 Y HN 0.451 nan 8.280 nan 0.000 0.550 182 Y N -1.789 118.137 120.300 -0.624 0.000 2.316 182 Y HA 0.718 5.268 4.550 0.000 0.000 0.324 182 Y C 1.005 176.540 175.900 -0.607 0.000 1.267 182 Y CA -2.166 55.449 58.100 -0.808 0.000 1.311 182 Y CB 0.324 38.172 38.460 -1.019 0.000 1.267 182 Y HN 0.246 nan 8.280 nan 0.000 0.516 183 G N 2.537 111.107 108.800 -0.384 0.000 2.265 183 G HA2 0.317 4.277 3.960 0.000 0.000 0.240 183 G HA3 0.317 4.277 3.960 0.000 0.000 0.240 183 G C -0.372 174.479 174.900 -0.083 0.000 1.270 183 G CA -0.653 44.324 45.100 -0.205 0.000 0.901 183 G HN 0.730 nan 8.290 nan 0.000 0.507 184 R N 1.422 121.868 120.500 -0.091 0.000 2.795 184 R HA 0.700 5.040 4.340 0.000 0.000 0.275 184 R C 0.493 176.763 176.300 -0.050 0.000 0.981 184 R CA -0.038 56.017 56.100 -0.075 0.000 0.917 184 R CB 1.966 32.194 30.300 -0.119 0.000 1.202 184 R HN 1.215 nan 8.270 nan 0.000 0.469 185 G N 1.815 110.620 108.800 0.008 0.000 2.750 185 G HA2 -0.223 3.737 3.960 0.000 0.000 0.228 185 G HA3 -0.223 3.737 3.960 0.000 0.000 0.228 185 G C -2.025 172.888 174.900 0.021 0.000 1.367 185 G CA -0.654 44.507 45.100 0.102 0.000 0.871 185 G HN 0.456 nan 8.290 nan 0.000 0.560 186 P HA 0.095 nan 4.420 nan 0.000 0.222 186 P C 1.532 178.721 177.300 -0.186 0.000 1.147 186 P CA 1.235 64.111 63.100 -0.374 0.000 0.790 186 P CB 0.136 31.478 31.700 -0.596 0.000 0.780 187 I N -2.303 118.216 120.570 -0.084 0.000 4.154 187 I HA 0.168 4.338 4.170 0.000 0.000 0.334 187 I C -0.052 176.007 176.117 -0.097 0.000 1.371 187 I CA 0.168 61.423 61.300 -0.075 0.000 1.110 187 I CB -0.098 37.889 38.000 -0.022 0.000 1.085 187 I HN -0.280 nan 8.210 nan 0.000 0.398 188 Q N 0.794 120.550 119.800 -0.074 0.000 2.464 188 Q HA -0.190 4.150 4.340 0.000 0.000 0.304 188 Q C -0.148 175.786 176.000 -0.109 0.000 1.401 188 Q CA 0.411 56.168 55.803 -0.077 0.000 0.806 188 Q CB -2.011 26.694 28.738 -0.056 0.000 1.134 188 Q HN 0.400 nan 8.270 nan 0.000 0.411 189 L N 0.824 121.974 121.223 -0.122 0.000 2.584 189 L HA 0.051 4.392 4.340 0.000 0.000 0.272 189 L C 0.052 176.861 176.870 -0.101 0.000 1.195 189 L CA 1.122 55.870 54.840 -0.154 0.000 0.920 189 L CB 0.508 42.345 42.059 -0.370 0.000 1.173 189 L HN 0.280 nan 8.230 nan 0.000 0.489 190 S N 3.333 119.024 115.700 -0.016 0.000 2.627 190 S HA 0.754 5.224 4.470 0.000 0.000 0.283 190 S C -1.743 172.904 174.600 0.079 0.000 1.127 190 S CA -0.579 57.542 58.200 -0.131 0.000 0.863 190 S CB 1.120 63.912 63.200 -0.679 0.000 1.121 190 S HN 0.683 nan 8.310 nan 0.000 0.479 191 W N 1.649 122.917 121.300 -0.054 0.000 3.078 191 W HA -0.216 4.444 4.660 0.000 0.000 0.458 191 W C 0.893 177.216 176.519 -0.325 0.000 1.788 191 W CA 0.063 57.269 57.345 -0.232 0.000 0.459 191 W CB -0.735 28.224 29.460 -0.835 0.000 2.859 191 W HN 0.948 nan 8.180 nan 0.000 0.416 192 N N 1.784 120.361 118.700 -0.204 0.000 2.094 192 N HA -0.267 4.473 4.740 0.000 0.000 0.191 192 N C 1.350 176.806 175.510 -0.090 0.000 1.023 192 N CA 2.673 55.313 53.050 -0.683 0.000 0.857 192 N CB -1.142 36.954 38.487 -0.652 0.000 1.013 192 N HN 0.615 nan 8.380 nan 0.000 0.426 193 F N 0.550 120.627 119.950 0.212 0.000 2.146 193 F HA 0.162 4.689 4.527 0.000 0.000 0.298 193 F C 1.901 177.809 175.800 0.180 0.000 1.096 193 F CA 0.717 58.861 58.000 0.239 0.000 1.275 193 F CB -0.962 38.171 39.000 0.221 0.000 1.008 193 F HN -0.136 nan 8.300 nan 0.000 0.480 194 N N -0.098 118.629 118.700 0.044 0.000 2.309 194 N HA -0.175 4.565 4.740 0.000 0.000 0.182 194 N C 1.704 177.192 175.510 -0.035 0.000 1.018 194 N CA 1.297 54.465 53.050 0.195 0.000 0.876 194 N CB -0.586 38.045 38.487 0.241 0.000 0.972 194 N HN 0.383 nan 8.380 nan 0.000 0.434 195 Y N 1.463 121.677 120.300 -0.144 0.000 2.200 195 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 195 Y C 2.445 178.205 175.900 -0.234 0.000 1.137 195 Y CA 1.228 59.217 58.100 -0.184 0.000 1.163 195 Y CB -0.231 38.173 38.460 -0.094 0.000 0.988 195 Y HN -0.083 nan 8.280 nan 0.000 0.518 196 K N 0.807 121.159 120.400 -0.079 0.000 1.977 196 K HA -0.227 4.093 4.320 0.000 0.000 0.218 196 K C 2.257 178.732 176.600 -0.208 0.000 1.051 196 K CA 1.948 58.101 56.287 -0.224 0.000 0.953 196 K CB -1.110 31.091 32.500 -0.498 0.000 0.727 196 K HN 0.171 nan 8.250 nan 0.000 0.445 197 A N 0.499 123.252 122.820 -0.111 0.000 1.896 197 A HA -0.247 4.073 4.320 0.000 0.000 0.220 197 A C 2.447 179.816 177.584 -0.358 0.000 1.206 197 A CA 3.272 55.288 52.037 -0.035 0.000 0.647 197 A CB -1.478 17.707 19.000 0.309 0.000 0.828 197 A HN 0.573 nan 8.150 nan 0.000 0.455 198 A N -1.094 121.117 122.820 -1.016 0.000 1.968 198 A HA 0.237 4.557 4.320 0.000 0.000 0.217 198 A C 2.395 179.541 177.584 -0.729 0.000 1.169 198 A CA 1.761 52.783 52.037 -1.691 0.000 0.638 198 A CB -1.301 16.490 19.000 -2.015 0.000 0.812 198 A HN 0.805 nan 8.150 nan 0.000 0.446 199 G N 0.308 108.841 108.800 -0.444 0.000 2.480 199 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 199 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 199 G C 1.123 175.919 174.900 -0.174 0.000 1.200 199 G CA 1.227 46.186 45.100 -0.235 0.000 0.782 199 G HN 0.424 nan 8.290 nan 0.000 0.554 200 D N 1.177 121.483 120.400 -0.158 0.000 2.177 200 D HA -0.203 4.437 4.640 0.000 0.000 0.189 200 D C 2.818 179.077 176.300 -0.069 0.000 1.002 200 D CA 1.866 55.809 54.000 -0.094 0.000 0.845 200 D CB -0.885 39.873 40.800 -0.069 0.000 0.960 200 D HN 0.300 nan 8.370 nan 0.000 0.447 201 A N -0.139 122.640 122.820 -0.069 0.000 2.032 201 A HA -0.148 4.173 4.320 0.000 0.000 0.221 201 A C 2.247 179.834 177.584 0.005 0.000 1.165 201 A CA 1.324 53.380 52.037 0.032 0.000 0.645 201 A CB -0.529 18.605 19.000 0.222 0.000 0.807 201 A HN 0.328 nan 8.150 nan 0.000 0.453 202 L N -2.261 118.925 121.223 -0.062 0.000 2.731 202 L HA 0.345 4.685 4.340 0.000 0.000 0.240 202 L C 1.335 178.182 176.870 -0.039 0.000 1.120 202 L CA 0.351 55.171 54.840 -0.032 0.000 0.913 202 L CB 0.070 42.108 42.059 -0.035 0.000 1.213 202 L HN 0.466 nan 8.230 nan 0.000 0.515 203 G N 1.819 110.590 108.800 -0.049 0.000 2.256 203 G HA2 -0.209 3.751 3.960 0.000 0.000 0.272 203 G HA3 -0.209 3.751 3.960 0.000 0.000 0.272 203 G C -0.109 174.769 174.900 -0.035 0.000 1.076 203 G CA 0.016 45.093 45.100 -0.039 0.000 0.882 203 G HN 0.199 nan 8.290 nan 0.000 0.497 204 I N -0.964 119.577 120.570 -0.047 0.000 2.689 204 I HA 0.322 4.492 4.170 0.000 0.000 0.299 204 I C -0.077 176.019 176.117 -0.035 0.000 1.059 204 I CA -1.299 59.981 61.300 -0.033 0.000 1.055 204 I CB 1.932 39.913 38.000 -0.031 0.000 1.243 204 I HN 0.028 nan 8.210 nan 0.000 0.425 205 N N 4.579 123.272 118.700 -0.013 0.000 3.303 205 N HA 0.237 4.977 4.740 0.000 0.000 0.304 205 N C 0.955 176.478 175.510 0.022 0.000 1.302 205 N CA -0.035 53.012 53.050 -0.005 0.000 1.213 205 N CB -0.115 38.374 38.487 0.004 0.000 1.481 205 N HN 0.577 nan 8.380 nan 0.000 0.546 206 L N 0.027 121.260 121.223 0.016 0.000 2.275 206 L HA -0.126 4.214 4.340 0.000 0.000 0.215 206 L C 1.877 178.858 176.870 0.185 0.000 1.119 206 L CA 0.513 55.411 54.840 0.096 0.000 0.790 206 L CB -0.221 41.868 42.059 0.050 0.000 0.919 206 L HN 0.380 nan 8.230 nan 0.000 0.443 207 L N 0.012 121.295 121.223 0.100 0.000 2.141 207 L HA -0.114 4.226 4.340 0.000 0.000 0.209 207 L C 2.594 179.572 176.870 0.180 0.000 1.094 207 L CA 1.674 56.587 54.840 0.121 0.000 0.763 207 L CB -0.376 41.670 42.059 -0.021 0.000 0.908 207 L HN 0.145 nan 8.230 nan 0.000 0.437 208 A N -0.364 122.522 122.820 0.110 0.000 1.854 208 A HA -0.109 4.211 4.320 0.000 0.000 0.214 208 A C 1.220 178.862 177.584 0.097 0.000 1.192 208 A CA 1.367 53.462 52.037 0.097 0.000 0.611 208 A CB -0.486 18.548 19.000 0.058 0.000 0.832 208 A HN 0.545 nan 8.150 nan 0.000 0.442 209 N N -0.838 117.918 118.700 0.093 0.000 2.804 209 N HA 0.345 5.085 4.740 0.000 0.000 0.251 209 N C -2.594 172.984 175.510 0.114 0.000 1.250 209 N CA -1.865 51.245 53.050 0.101 0.000 0.820 209 N CB 1.401 39.930 38.487 0.071 0.000 1.156 209 N HN -0.082 nan 8.380 nan 0.000 0.512 210 P HA -0.017 nan 4.420 nan 0.000 0.222 210 P C 0.514 177.762 177.300 -0.087 0.000 1.153 210 P CA 0.793 63.877 63.100 -0.027 0.000 0.798 210 P CB -0.033 31.308 31.700 -0.600 0.000 0.796 211 Y N -0.685 119.536 120.300 -0.131 0.000 2.651 211 Y HA -0.079 4.471 4.550 0.000 0.000 0.296 211 Y C 2.201 178.076 175.900 -0.043 0.000 1.150 211 Y CA 0.590 58.626 58.100 -0.107 0.000 1.348 211 Y CB -0.955 37.449 38.460 -0.095 0.000 0.983 211 Y HN -0.039 nan 8.280 nan 0.000 0.555 212 L N -1.047 120.244 121.223 0.114 0.000 2.313 212 L HA -0.141 4.199 4.340 0.000 0.000 0.214 212 L C 1.834 178.751 176.870 0.079 0.000 1.119 212 L CA 0.603 55.497 54.840 0.091 0.000 0.809 212 L CB -0.137 41.966 42.059 0.073 0.000 0.933 212 L HN 0.153 nan 8.230 nan 0.000 0.449 213 V N 0.348 120.290 119.914 0.048 0.000 2.453 213 V HA -0.251 3.869 4.120 0.000 0.000 0.247 213 V C 2.426 178.530 176.094 0.015 0.000 1.048 213 V CA 1.939 64.255 62.300 0.027 0.000 1.049 213 V CB -0.645 31.156 31.823 -0.036 0.000 0.672 213 V HN 0.610 nan 8.190 nan 0.000 0.457 214 E N 0.257 120.406 120.200 -0.085 0.000 2.208 214 E HA -0.256 4.094 4.350 0.000 0.000 0.193 214 E C 2.049 178.521 176.600 -0.214 0.000 0.988 214 E CA 1.196 57.439 56.400 -0.262 0.000 0.828 214 E CB -0.173 29.399 29.700 -0.214 0.000 0.763 214 E HN 0.631 nan 8.360 nan 0.000 0.478 215 Q N 0.672 120.509 119.800 0.061 0.000 2.062 215 Q HA -0.011 4.329 4.340 0.000 0.000 0.196 215 Q C 0.365 176.581 176.000 0.360 0.000 0.967 215 Q CA 1.245 57.154 55.803 0.177 0.000 0.832 215 Q CB 0.343 29.149 28.738 0.114 0.000 0.899 215 Q HN 0.195 nan 8.270 nan 0.000 0.442 216 D N -0.583 119.981 120.400 0.274 0.000 2.349 216 D HA 0.090 4.730 4.640 0.000 0.000 0.232 216 D C -1.998 174.299 176.300 -0.004 0.000 1.071 216 D CA -2.253 51.819 54.000 0.119 0.000 0.832 216 D CB 1.658 42.497 40.800 0.065 0.000 1.086 216 D HN -0.103 nan 8.370 nan 0.000 0.504 217 P HA -0.146 nan 4.420 nan 0.000 0.215 217 P C 1.089 178.360 177.300 -0.048 0.000 1.153 217 P CA 1.157 63.902 63.100 -0.592 0.000 0.853 217 P CB 0.248 31.614 31.700 -0.557 0.000 0.788 218 A N -0.148 122.682 122.820 0.016 0.000 1.873 218 A HA -0.109 4.211 4.320 0.000 0.000 0.215 218 A C 2.501 180.146 177.584 0.101 0.000 1.186 218 A CA 1.805 53.897 52.037 0.091 0.000 0.616 218 A CB -1.674 17.338 19.000 0.020 0.000 0.823 218 A HN 0.033 nan 8.150 nan 0.000 0.442 219 V N 0.107 120.057 119.914 0.060 0.000 2.252 219 V HA -0.325 3.795 4.120 0.000 0.000 0.249 219 V C 3.072 179.209 176.094 0.072 0.000 1.056 219 V CA 2.201 64.535 62.300 0.057 0.000 1.022 219 V CB -1.424 30.426 31.823 0.045 0.000 0.641 219 V HN 0.640 nan 8.190 nan 0.000 0.445 220 A N -1.059 121.812 122.820 0.086 0.000 1.851 220 A HA -0.286 4.034 4.320 0.000 0.000 0.216 220 A C 1.975 179.605 177.584 0.077 0.000 1.195 220 A CA 2.225 54.303 52.037 0.069 0.000 0.622 220 A CB -1.126 17.954 19.000 0.134 0.000 0.831 220 A HN 0.654 nan 8.150 nan 0.000 0.444 221 W N -0.083 121.283 121.300 0.111 0.000 2.342 221 W HA -0.163 4.497 4.660 0.000 0.000 0.297 221 W C 2.442 178.990 176.519 0.048 0.000 1.213 221 W CA 1.578 58.977 57.345 0.090 0.000 1.251 221 W CB -0.000 29.465 29.460 0.009 0.000 1.136 221 W HN 0.296 nan 8.180 nan 0.000 0.526 222 K N -0.335 120.220 120.400 0.258 0.000 2.002 222 K HA -0.181 4.139 4.320 0.000 0.000 0.209 222 K C 2.145 178.863 176.600 0.196 0.000 1.048 222 K CA 2.264 58.663 56.287 0.186 0.000 0.930 222 K CB -0.836 31.751 32.500 0.145 0.000 0.714 222 K HN 0.171 nan 8.250 nan 0.000 0.438 223 T N -1.435 113.206 114.554 0.145 0.000 2.778 223 T HA -0.158 4.192 4.350 0.000 0.000 0.269 223 T C 2.036 176.930 174.700 0.323 0.000 1.050 223 T CA 1.438 63.633 62.100 0.158 0.000 1.137 223 T CB -0.854 67.998 68.868 -0.027 0.000 0.860 223 T HN 0.296 nan 8.240 nan 0.000 0.468 224 G N 1.304 110.272 108.800 0.280 0.000 2.404 224 G HA2 0.030 3.990 3.960 0.000 0.000 0.215 224 G HA3 0.030 3.990 3.960 0.000 0.000 0.215 224 G C 1.547 176.689 174.900 0.403 0.000 1.174 224 G CA 0.526 45.863 45.100 0.394 0.000 0.780 224 G HN 0.510 nan 8.290 nan 0.000 0.537 225 L N -0.919 120.362 121.223 0.096 0.000 2.201 225 L HA -0.012 4.328 4.340 0.000 0.000 0.212 225 L C 2.546 179.093 176.870 -0.540 0.000 1.105 225 L CA 0.875 55.460 54.840 -0.425 0.000 0.775 225 L CB -0.286 41.421 42.059 -0.587 0.000 0.913 225 L HN 0.508 nan 8.230 nan 0.000 0.440 226 W N 0.384 121.421 121.300 -0.439 0.000 2.322 226 W HA -0.339 4.321 4.660 0.000 0.000 0.326 226 W C 2.630 179.060 176.519 -0.149 0.000 1.224 226 W CA 1.894 59.016 57.345 -0.372 0.000 1.257 226 W CB -1.020 28.424 29.460 -0.027 0.000 1.174 226 W HN 0.093 nan 8.180 nan 0.000 0.460 227 Y N 0.334 120.521 120.300 -0.189 0.000 2.069 227 Y HA -0.365 4.185 4.550 0.000 0.000 0.278 227 Y C 2.542 178.290 175.900 -0.253 0.000 1.175 227 Y CA 2.775 60.608 58.100 -0.445 0.000 1.134 227 Y CB -1.411 37.059 38.460 0.018 0.000 0.965 227 Y HN 0.322 nan 8.280 nan 0.000 0.498 228 W N 1.081 122.434 121.300 0.088 0.000 2.331 228 W HA -0.275 4.385 4.660 0.000 0.000 0.291 228 W C 1.154 177.626 176.519 -0.079 0.000 1.214 228 W CA 2.194 59.602 57.345 0.104 0.000 1.228 228 W CB -0.306 29.249 29.460 0.158 0.000 1.135 228 W HN 0.266 nan 8.180 nan 0.000 0.537 229 N N -0.869 117.720 118.700 -0.185 0.000 2.407 229 N HA -0.080 4.660 4.740 0.000 0.000 0.182 229 N C 1.765 177.118 175.510 -0.261 0.000 1.079 229 N CA 1.358 54.279 53.050 -0.215 0.000 0.882 229 N CB 0.108 38.441 38.487 -0.256 0.000 1.106 229 N HN 0.106 nan 8.380 nan 0.000 0.461 230 S N -0.611 114.824 115.700 -0.442 0.000 2.502 230 S HA 0.201 4.671 4.470 0.000 0.000 0.215 230 S C 0.607 174.895 174.600 -0.520 0.000 1.009 230 S CA -0.175 57.774 58.200 -0.419 0.000 0.908 230 S CB 0.558 63.494 63.200 -0.440 0.000 0.801 230 S HN -0.037 nan 8.310 nan 0.000 0.505 231 Q N 1.932 121.299 119.800 -0.722 0.000 2.351 231 Q HA 0.461 4.801 4.340 0.000 0.000 0.273 231 Q C -0.842 174.821 176.000 -0.560 0.000 1.077 231 Q CA -0.490 54.862 55.803 -0.752 0.000 0.843 231 Q CB 1.388 29.342 28.738 -1.307 0.000 1.367 231 Q HN 0.532 nan 8.270 nan 0.000 0.449 232 N N -0.764 117.699 118.700 -0.395 0.000 2.184 232 N HA 0.132 4.872 4.740 0.000 0.000 0.234 232 N C 0.917 176.335 175.510 -0.155 0.000 1.282 232 N CA 0.333 53.228 53.050 -0.258 0.000 0.877 232 N CB 0.465 38.842 38.487 -0.183 0.000 1.184 232 N HN 0.748 nan 8.380 nan 0.000 0.510 233 G N 2.678 111.387 108.800 -0.151 0.000 2.698 233 G HA2 -0.334 3.627 3.960 0.000 0.000 0.346 233 G HA3 -0.334 3.627 3.960 0.000 0.000 0.346 233 G C -1.607 173.306 174.900 0.021 0.000 1.287 233 G CA 0.853 45.968 45.100 0.024 0.000 0.990 233 G HN 0.424 nan 8.290 nan 0.000 0.545 234 P HA 0.359 nan 4.420 nan 0.000 0.249 234 P C 0.454 177.750 177.300 -0.007 0.000 1.544 234 P CA 1.129 64.243 63.100 0.023 0.000 0.932 234 P CB 0.230 31.958 31.700 0.048 0.000 1.524 235 G N -0.900 107.882 108.800 -0.030 0.000 2.788 235 G HA2 0.387 4.347 3.960 0.000 0.000 0.293 235 G HA3 0.387 4.347 3.960 0.000 0.000 0.293 235 G C 0.657 175.517 174.900 -0.067 0.000 1.305 235 G CA -0.031 45.037 45.100 -0.053 0.000 1.005 235 G HN 0.017 nan 8.290 nan 0.000 0.496 236 T N -1.739 112.772 114.554 -0.071 0.000 2.976 236 T HA 0.113 4.463 4.350 0.000 0.000 0.257 236 T C 1.209 175.859 174.700 -0.083 0.000 1.051 236 T CA 1.362 63.421 62.100 -0.068 0.000 1.141 236 T CB -0.375 68.461 68.868 -0.054 0.000 0.881 236 T HN 0.554 nan 8.240 nan 0.000 0.461 237 M N 1.442 120.980 119.600 -0.103 0.000 2.819 237 M HA 0.579 5.059 4.480 0.000 0.000 0.300 237 M C -0.312 175.886 176.300 -0.171 0.000 1.237 237 M CA -0.880 54.349 55.300 -0.118 0.000 0.813 237 M CB 1.125 33.662 32.600 -0.104 0.000 1.755 237 M HN 0.084 nan 8.290 nan 0.000 0.484 238 T N -1.696 112.749 114.554 -0.182 0.000 2.913 238 T HA 0.335 4.685 4.350 0.000 0.000 0.297 238 T C -2.232 172.256 174.700 -0.353 0.000 1.029 238 T CA -1.250 60.691 62.100 -0.265 0.000 1.104 238 T CB 0.432 69.166 68.868 -0.223 0.000 0.964 238 T HN 0.472 nan 8.240 nan 0.000 0.532 239 P HA -0.207 nan 4.420 nan 0.000 0.216 239 P C 1.336 178.097 177.300 -0.897 0.000 1.154 239 P CA 1.525 64.066 63.100 -0.932 0.000 0.865 239 P CB -0.162 30.594 31.700 -1.572 0.000 0.789 240 H N -0.119 118.415 119.070 -0.894 0.000 2.265 240 H HA -0.153 4.404 4.556 0.000 0.000 0.293 240 H C 1.892 177.179 175.328 -0.068 0.000 1.089 240 H CA 2.221 58.142 56.048 -0.212 0.000 1.244 240 H CB -0.766 28.992 29.762 -0.007 0.000 1.355 240 H HN 0.020 nan 8.280 nan 0.000 0.485 241 N N -0.012 118.620 118.700 -0.114 0.000 2.309 241 N HA -0.111 4.629 4.740 0.000 0.000 0.182 241 N C 1.964 177.394 175.510 -0.132 0.000 1.018 241 N CA 0.752 53.734 53.050 -0.114 0.000 0.876 241 N CB -0.195 38.283 38.487 -0.013 0.000 0.972 241 N HN 0.538 nan 8.380 nan 0.000 0.434 242 A N 1.279 124.000 122.820 -0.166 0.000 1.892 242 A HA -0.164 4.156 4.320 0.000 0.000 0.218 242 A C 2.153 179.690 177.584 -0.079 0.000 1.188 242 A CA 1.294 53.247 52.037 -0.140 0.000 0.631 242 A CB -0.489 18.384 19.000 -0.211 0.000 0.822 242 A HN 0.128 nan 8.150 nan 0.000 0.447 243 I N -1.146 119.390 120.570 -0.057 0.000 2.235 243 I HA -0.120 4.051 4.170 0.000 0.000 0.241 243 I C 2.430 178.547 176.117 0.001 0.000 1.085 243 I CA 0.866 62.192 61.300 0.043 0.000 1.378 243 I CB -0.395 37.717 38.000 0.187 0.000 1.076 243 I HN 0.118 nan 8.210 nan 0.000 0.415 244 V N 1.446 121.301 119.914 -0.098 0.000 2.287 244 V HA -0.286 3.834 4.120 0.000 0.000 0.248 244 V C 1.808 177.877 176.094 -0.041 0.000 1.053 244 V CA 1.988 64.227 62.300 -0.101 0.000 1.027 244 V CB -0.746 30.937 31.823 -0.233 0.000 0.646 244 V HN 0.488 nan 8.190 nan 0.000 0.447 245 N N -0.156 118.518 118.700 -0.044 0.000 2.461 245 N HA -0.021 4.719 4.740 0.000 0.000 0.188 245 N C 0.892 176.400 175.510 -0.004 0.000 1.134 245 N CA 0.476 53.515 53.050 -0.018 0.000 0.878 245 N CB -0.404 38.070 38.487 -0.022 0.000 0.972 245 N HN 0.659 nan 8.380 nan 0.000 0.456 246 N N -0.769 117.933 118.700 0.004 0.000 2.882 246 N HA -0.217 4.523 4.740 0.000 0.000 0.249 246 N C 0.602 176.123 175.510 0.019 0.000 1.079 246 N CA 0.330 53.395 53.050 0.025 0.000 0.800 246 N CB -0.865 37.639 38.487 0.029 0.000 1.124 246 N HN 0.273 nan 8.380 nan 0.000 0.557 247 A N 0.447 123.266 122.820 -0.002 0.000 2.070 247 A HA 0.348 4.668 4.320 0.000 0.000 0.220 247 A C 1.273 178.857 177.584 -0.000 0.000 1.159 247 A CA 2.267 54.296 52.037 -0.012 0.000 0.656 247 A CB -0.334 18.641 19.000 -0.041 0.000 0.800 247 A HN 1.333 nan 8.150 nan 0.000 0.453 248 G N -3.440 105.374 108.800 0.023 0.000 2.515 248 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 248 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 248 G C 0.034 174.953 174.900 0.032 0.000 1.274 248 G CA -0.065 45.069 45.100 0.057 0.000 0.874 248 G HN 0.744 nan 8.290 nan 0.000 0.631 249 F N 1.763 121.649 119.950 -0.106 0.000 2.234 249 F HA 0.148 4.675 4.527 0.000 0.000 0.299 249 F C 2.438 178.139 175.800 -0.164 0.000 1.087 249 F CA 2.871 60.713 58.000 -0.263 0.000 1.340 249 F CB -0.318 38.332 39.000 -0.584 0.000 1.031 249 F HN 0.754 nan 8.300 nan 0.000 0.500 250 G N 0.059 108.794 108.800 -0.108 0.000 2.469 250 G HA2 -0.267 3.694 3.960 0.000 0.000 0.220 250 G HA3 -0.267 3.694 3.960 0.000 0.000 0.220 250 G C 1.576 176.348 174.900 -0.214 0.000 1.136 250 G CA 0.915 45.928 45.100 -0.145 0.000 0.759 250 G HN 0.314 nan 8.290 nan 0.000 0.562 251 E N 0.568 120.653 120.200 -0.191 0.000 2.150 251 E HA -0.125 4.225 4.350 0.000 0.000 0.193 251 E C 2.962 179.407 176.600 -0.257 0.000 0.985 251 E CA 1.533 57.823 56.400 -0.183 0.000 0.814 251 E CB -0.795 28.821 29.700 -0.141 0.000 0.752 251 E HN 0.631 nan 8.360 nan 0.000 0.466 252 T N -0.087 114.236 114.554 -0.385 0.000 2.684 252 T HA -0.158 4.192 4.350 0.000 0.000 0.267 252 T C 2.201 176.698 174.700 -0.337 0.000 1.036 252 T CA 1.337 63.172 62.100 -0.442 0.000 1.148 252 T CB -0.642 67.887 68.868 -0.566 0.000 0.863 252 T HN 0.086 nan 8.240 nan 0.000 0.436 253 I N 1.326 121.644 120.570 -0.421 0.000 2.118 253 I HA -0.226 3.944 4.170 0.000 0.000 0.241 253 I C 3.169 179.200 176.117 -0.144 0.000 1.070 253 I CA 1.969 63.110 61.300 -0.266 0.000 1.327 253 I CB -0.512 37.344 38.000 -0.240 0.000 1.034 253 I HN 0.224 nan 8.210 nan 0.000 0.405 254 R N 0.792 121.210 120.500 -0.137 0.000 2.083 254 R HA -0.173 4.168 4.340 0.000 0.000 0.237 254 R C 2.280 178.551 176.300 -0.048 0.000 1.137 254 R CA 2.130 58.183 56.100 -0.078 0.000 0.951 254 R CB -0.147 30.105 30.300 -0.079 0.000 0.851 254 R HN 0.242 nan 8.270 nan 0.000 0.434 255 S N -0.081 115.575 115.700 -0.073 0.000 2.522 255 S HA 0.049 4.519 4.470 0.000 0.000 0.227 255 S C 1.638 176.310 174.600 0.119 0.000 0.986 255 S CA 0.524 58.705 58.200 -0.031 0.000 0.929 255 S CB 0.075 63.203 63.200 -0.120 0.000 0.769 255 S HN 0.306 nan 8.310 nan 0.000 0.529 256 I N 0.587 121.217 120.570 0.100 0.000 2.556 256 I HA 0.083 4.253 4.170 0.000 0.000 0.251 256 I C 2.080 178.254 176.117 0.095 0.000 1.105 256 I CA 0.747 62.130 61.300 0.140 0.000 1.436 256 I CB 0.102 38.120 38.000 0.030 0.000 1.139 256 I HN 0.174 nan 8.210 nan 0.000 0.438 257 N N -0.625 118.104 118.700 0.048 0.000 2.372 257 N HA 0.112 4.852 4.740 0.000 0.000 0.242 257 N C 1.367 176.907 175.510 0.049 0.000 1.124 257 N CA 0.994 54.080 53.050 0.060 0.000 0.824 257 N CB 0.461 38.974 38.487 0.043 0.000 1.468 257 N HN 0.216 nan 8.380 nan 0.000 0.470 258 G N 1.468 110.275 108.800 0.012 0.000 3.412 258 G HA2 -0.477 3.483 3.960 0.000 0.000 0.385 258 G HA3 -0.477 3.483 3.960 0.000 0.000 0.385 258 G C 1.507 176.419 174.900 0.021 0.000 2.040 258 G CA 2.646 47.748 45.100 0.004 0.000 2.281 258 G HN 0.733 nan 8.290 nan 0.000 0.917 259 A N -0.094 122.749 122.820 0.038 0.000 1.909 259 A HA -0.105 4.215 4.320 0.000 0.000 0.221 259 A C 2.588 180.202 177.584 0.049 0.000 1.223 259 A CA 2.735 54.800 52.037 0.047 0.000 0.658 259 A CB -0.559 18.483 19.000 0.070 0.000 0.831 259 A HN 0.931 nan 8.150 nan 0.000 0.462 260 L N -2.188 119.071 121.223 0.060 0.000 2.416 260 L HA 0.022 4.362 4.340 0.000 0.000 0.216 260 L C 2.295 179.190 176.870 0.041 0.000 1.098 260 L CA 0.924 55.799 54.840 0.058 0.000 0.840 260 L CB -0.259 41.847 42.059 0.079 0.000 0.981 260 L HN 0.499 nan 8.230 nan 0.000 0.462 261 E N -1.216 119.001 120.200 0.029 0.000 2.330 261 E HA 0.072 4.422 4.350 0.000 0.000 0.200 261 E C 0.661 177.264 176.600 0.005 0.000 0.922 261 E CA -0.089 56.320 56.400 0.014 0.000 0.935 261 E CB 0.493 30.189 29.700 -0.005 0.000 0.917 261 E HN 0.319 nan 8.360 nan 0.000 0.491 262 c N 2.023 120.623 118.600 0.001 0.000 2.563 262 c HA 0.118 4.688 4.570 0.000 0.000 0.358 262 c C 0.804 174.895 174.090 0.002 0.000 1.336 262 c CA -0.530 55.796 56.329 -0.005 0.000 2.454 262 c CB -0.210 42.291 42.510 -0.014 0.000 2.448 262 c HN 0.533 nan 8.230 nan 0.000 0.670 263 N N 0.754 119.455 118.700 0.001 0.000 2.705 263 N HA -0.212 4.528 4.740 0.000 0.000 0.255 263 N C 0.808 176.323 175.510 0.009 0.000 1.008 263 N CA 1.109 54.162 53.050 0.005 0.000 0.742 263 N CB -1.365 37.124 38.487 0.004 0.000 0.906 263 N HN 1.425 nan 8.380 nan 0.000 0.541 264 G N -1.619 107.187 108.800 0.010 0.000 2.184 264 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 264 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 264 G C 1.227 176.136 174.900 0.016 0.000 0.975 264 G CA 0.935 46.043 45.100 0.013 0.000 0.642 264 G HN 0.819 nan 8.290 nan 0.000 0.536 265 G N 0.089 108.899 108.800 0.016 0.000 2.442 265 G HA2 0.030 3.990 3.960 0.000 0.000 0.219 265 G HA3 0.030 3.990 3.960 0.000 0.000 0.219 265 G C 0.770 175.684 174.900 0.025 0.000 1.141 265 G CA 1.620 46.732 45.100 0.021 0.000 0.763 265 G HN 1.381 nan 8.290 nan 0.000 0.554 266 N N -1.268 117.445 118.700 0.023 0.000 3.211 266 N HA 0.165 4.905 4.740 0.000 0.000 0.183 266 N C -2.431 173.095 175.510 0.026 0.000 1.447 266 N CA -0.903 52.164 53.050 0.029 0.000 0.840 266 N CB 0.692 39.202 38.487 0.038 0.000 1.611 266 N HN -0.160 nan 8.380 nan 0.000 0.610 267 P HA -0.003 nan 4.420 nan 0.000 0.222 267 P C 1.113 178.431 177.300 0.030 0.000 1.147 267 P CA 1.046 64.160 63.100 0.023 0.000 0.790 267 P CB 0.359 32.072 31.700 0.022 0.000 0.780 268 A N -0.295 122.548 122.820 0.037 0.000 1.855 268 A HA -0.260 4.060 4.320 0.000 0.000 0.215 268 A C 2.412 180.037 177.584 0.069 0.000 1.191 268 A CA 1.812 53.878 52.037 0.048 0.000 0.613 268 A CB -1.448 17.580 19.000 0.048 0.000 0.829 268 A HN 0.112 nan 8.150 nan 0.000 0.442 269 Q N -0.449 119.397 119.800 0.077 0.000 2.061 269 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 269 Q C 1.988 177.963 176.000 -0.042 0.000 0.984 269 Q CA 2.109 57.965 55.803 0.089 0.000 0.846 269 Q CB -0.422 28.361 28.738 0.076 0.000 0.902 269 Q HN 0.387 nan 8.270 nan 0.000 0.421 270 V N 0.419 120.319 119.914 -0.024 0.000 2.287 270 V HA -0.331 3.789 4.120 0.000 0.000 0.248 270 V C 2.208 178.314 176.094 0.019 0.000 1.053 270 V CA 2.245 64.531 62.300 -0.024 0.000 1.027 270 V CB -0.551 31.273 31.823 0.002 0.000 0.646 270 V HN 0.463 nan 8.190 nan 0.000 0.447 271 Q N -0.612 119.210 119.800 0.037 0.000 2.119 271 Q HA -0.181 4.159 4.340 0.000 0.000 0.201 271 Q C 2.521 178.557 176.000 0.059 0.000 0.972 271 Q CA 1.716 57.550 55.803 0.051 0.000 0.847 271 Q CB -0.248 28.515 28.738 0.043 0.000 0.903 271 Q HN 0.694 nan 8.270 nan 0.000 0.433 272 S N 0.765 116.511 115.700 0.077 0.000 2.365 272 S HA -0.246 4.224 4.470 0.000 0.000 0.221 272 S C 1.825 176.491 174.600 0.109 0.000 1.037 272 S CA 1.377 59.658 58.200 0.135 0.000 1.060 272 S CB -0.104 63.291 63.200 0.325 0.000 0.974 272 S HN 0.315 nan 8.310 nan 0.000 0.427 273 R N 0.448 120.980 120.500 0.053 0.000 2.112 273 R HA -0.101 4.239 4.340 0.000 0.000 0.242 273 R C 2.445 178.872 176.300 0.211 0.000 1.137 273 R CA 2.061 58.230 56.100 0.115 0.000 0.944 273 R CB -0.860 29.465 30.300 0.042 0.000 0.857 273 R HN 0.506 nan 8.270 nan 0.000 0.435 274 I N 1.271 121.970 120.570 0.215 0.000 2.208 274 I HA -0.295 3.875 4.170 0.000 0.000 0.245 274 I C 1.876 178.001 176.117 0.014 0.000 1.097 274 I CA 1.113 62.502 61.300 0.149 0.000 1.363 274 I CB -0.436 37.657 38.000 0.156 0.000 1.051 274 I HN 0.197 nan 8.210 nan 0.000 0.413 275 N N 1.307 120.008 118.700 0.001 0.000 2.043 275 N HA -0.188 4.552 4.740 0.000 0.000 0.193 275 N C 1.740 177.163 175.510 -0.145 0.000 1.037 275 N CA 1.431 54.449 53.050 -0.053 0.000 0.851 275 N CB -0.299 38.170 38.487 -0.030 0.000 1.027 275 N HN 0.373 nan 8.380 nan 0.000 0.422 276 K N -0.397 119.882 120.400 -0.202 0.000 2.211 276 K HA -0.078 4.242 4.320 0.000 0.000 0.203 276 K C 1.793 178.030 176.600 -0.604 0.000 1.050 276 K CA 0.504 56.483 56.287 -0.512 0.000 0.945 276 K CB -0.206 31.938 32.500 -0.593 0.000 0.732 276 K HN 0.111 nan 8.250 nan 0.000 0.451 277 F N 2.204 121.842 119.950 -0.519 0.000 2.186 277 F HA -0.170 4.357 4.527 0.000 0.000 0.299 277 F C 2.036 177.633 175.800 -0.339 0.000 1.090 277 F CA 1.403 59.075 58.000 -0.547 0.000 1.307 277 F CB -0.466 37.815 39.000 -1.198 0.000 1.019 277 F HN -0.103 nan 8.300 nan 0.000 0.489 278 T N 0.164 114.511 114.554 -0.345 0.000 2.708 278 T HA -0.257 4.093 4.350 0.000 0.000 0.266 278 T C 1.956 176.511 174.700 -0.242 0.000 1.037 278 T CA 1.646 63.556 62.100 -0.318 0.000 1.146 278 T CB -0.454 68.314 68.868 -0.168 0.000 0.865 278 T HN 0.389 nan 8.240 nan 0.000 0.435 279 Q N -0.342 119.350 119.800 -0.181 0.000 2.020 279 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 279 Q C 2.033 178.086 176.000 0.088 0.000 0.982 279 Q CA 1.457 57.223 55.803 -0.061 0.000 0.838 279 Q CB -0.162 28.539 28.738 -0.061 0.000 0.899 279 Q HN 0.430 nan 8.270 nan 0.000 0.423 280 F N 0.724 120.568 119.950 -0.177 0.000 2.186 280 F HA -0.134 4.393 4.527 0.000 0.000 0.299 280 F C 2.783 178.474 175.800 -0.182 0.000 1.090 280 F CA 1.641 59.548 58.000 -0.154 0.000 1.307 280 F CB -1.492 37.459 39.000 -0.083 0.000 1.019 280 F HN 0.267 nan 8.300 nan 0.000 0.489 281 T N -1.769 112.711 114.554 -0.123 0.000 2.746 281 T HA -0.228 4.122 4.350 0.000 0.000 0.267 281 T C 1.800 176.417 174.700 -0.138 0.000 1.039 281 T CA 1.343 63.313 62.100 -0.217 0.000 1.142 281 T CB -0.721 67.859 68.868 -0.480 0.000 0.866 281 T HN 0.314 nan 8.240 nan 0.000 0.444 282 Q N 0.722 120.443 119.800 -0.131 0.000 2.061 282 Q HA -0.015 4.325 4.340 0.000 0.000 0.204 282 Q C 2.474 178.435 176.000 -0.065 0.000 0.984 282 Q CA 1.691 57.440 55.803 -0.091 0.000 0.846 282 Q CB -0.555 28.134 28.738 -0.082 0.000 0.902 282 Q HN 0.557 nan 8.270 nan 0.000 0.421 283 I N 0.744 121.284 120.570 -0.050 0.000 2.185 283 I HA -0.325 3.845 4.170 0.000 0.000 0.246 283 I C 1.987 178.061 176.117 -0.072 0.000 1.088 283 I CA 1.312 62.575 61.300 -0.062 0.000 1.347 283 I CB -0.200 37.750 38.000 -0.085 0.000 1.041 283 I HN 0.227 nan 8.210 nan 0.000 0.415 284 L N -0.210 120.970 121.223 -0.072 0.000 2.492 284 L HA 0.131 4.471 4.340 0.000 0.000 0.223 284 L C 1.749 178.579 176.870 -0.066 0.000 1.132 284 L CA 0.686 55.481 54.840 -0.075 0.000 0.850 284 L CB -0.492 41.523 42.059 -0.073 0.000 0.966 284 L HN 0.540 nan 8.230 nan 0.000 0.454 285 G N -0.067 108.695 108.800 -0.064 0.000 2.176 285 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 285 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 285 G C 0.469 175.336 174.900 -0.056 0.000 0.979 285 G CA 0.534 45.600 45.100 -0.057 0.000 0.641 285 G HN 0.312 nan 8.290 nan 0.000 0.530 286 T N 0.486 115.001 114.554 -0.064 0.000 2.849 286 T HA 0.645 4.995 4.350 0.000 0.000 0.276 286 T C 1.140 175.788 174.700 -0.086 0.000 0.971 286 T CA 0.979 63.045 62.100 -0.057 0.000 0.949 286 T CB 0.739 69.586 68.868 -0.035 0.000 1.093 286 T HN 0.937 nan 8.240 nan 0.000 0.545 287 T N -0.905 113.610 114.554 -0.064 0.000 2.934 287 T HA 0.363 4.713 4.350 0.000 0.000 0.283 287 T C 1.597 176.240 174.700 -0.094 0.000 1.005 287 T CA -0.080 61.974 62.100 -0.077 0.000 1.041 287 T CB 0.987 69.839 68.868 -0.026 0.000 1.042 287 T HN 0.707 nan 8.240 nan 0.000 0.505 288 T N -1.438 113.043 114.554 -0.122 0.000 2.904 288 T HA 0.398 4.748 4.350 0.000 0.000 0.267 288 T C 1.500 176.357 174.700 0.261 0.000 1.059 288 T CA 0.564 62.614 62.100 -0.084 0.000 1.137 288 T CB -1.169 67.653 68.868 -0.077 0.000 0.879 288 T HN 1.829 nan 8.240 nan 0.000 0.467 289 G N 2.252 111.140 108.800 0.146 0.000 2.584 289 G HA2 0.045 4.005 3.960 0.000 0.000 0.229 289 G HA3 0.045 4.005 3.960 0.000 0.000 0.229 289 G C -2.842 172.143 174.900 0.143 0.000 1.320 289 G CA -0.410 44.781 45.100 0.152 0.000 0.891 289 G HN 0.706 nan 8.290 nan 0.000 0.573 290 P HA 0.569 nan 4.420 nan 0.000 0.290 290 P C -0.521 176.852 177.300 0.122 0.000 1.302 290 P CA -0.543 62.619 63.100 0.105 0.000 0.893 290 P CB 0.756 32.499 31.700 0.071 0.000 1.272 291 N N -0.809 117.949 118.700 0.097 0.000 2.726 291 N HA -0.119 4.621 4.740 0.000 0.000 0.253 291 N C 0.692 176.275 175.510 0.121 0.000 1.059 291 N CA 0.401 53.502 53.050 0.085 0.000 0.701 291 N CB -2.037 36.483 38.487 0.055 0.000 0.899 291 N HN 0.388 nan 8.380 nan 0.000 0.548 292 L N -1.400 119.915 121.223 0.154 0.000 2.095 292 L HA -0.017 4.323 4.340 0.000 0.000 0.204 292 L C 1.630 178.620 176.870 0.200 0.000 1.080 292 L CA 1.252 56.235 54.840 0.238 0.000 0.759 292 L CB -0.355 41.841 42.059 0.229 0.000 0.914 292 L HN 0.505 nan 8.230 nan 0.000 0.439 293 S N -0.671 115.097 115.700 0.114 0.000 2.694 293 S HA 0.521 4.991 4.470 0.000 0.000 0.278 293 S C -0.175 174.441 174.600 0.025 0.000 1.152 293 S CA -0.477 57.766 58.200 0.071 0.000 1.010 293 S CB 1.932 65.167 63.200 0.058 0.000 1.104 293 S HN 0.417 nan 8.310 nan 0.000 0.547 294 c N 0.000 118.604 118.600 0.007 0.000 2.653 294 c HA 0.000 4.570 4.570 0.000 0.000 0.325 294 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 294 c CB 0.000 42.487 42.510 -0.038 0.000 2.134 294 c HN 0.000 nan 8.230 nan 0.000 0.568