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 2nrf_1_A DATA FIRST_RESID 91 DATA SEQUENCE ERAGPVTWVM MIACVVVFIA MQILGDQEVM LWLAWPFDPT LKFEFWRYFT DATA SEQUENCE HALMHFSLMH ILFNLLWWWY LGGAVEKRLG SGKLIVITLI SALLSGYVQQ DATA SEQUENCE KFSGPWFGGL SGVVYALMGY VWLRGERDPQ SGIYLQRGLI IFALIWIVAG DATA SEQUENCE WFDLFGMSMA NGAHIAGLAV GLAMAFVDSL NA 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 91 E HA 0.000 nan 4.350 nan 0.000 0.291 91 E C 0.000 176.543 176.600 -0.095 0.000 1.382 91 E CA 0.000 56.299 56.400 -0.169 0.000 0.976 91 E CB 0.000 29.453 29.700 -0.412 0.000 0.812 92 R N 0.301 120.802 120.500 0.001 0.000 2.287 92 R HA 0.292 4.740 4.340 0.180 0.000 0.197 92 R C 0.600 176.929 176.300 0.049 0.000 0.900 92 R CA 0.289 56.401 56.100 0.019 0.000 1.052 92 R CB 0.328 30.653 30.300 0.041 0.000 1.117 92 R HN 0.452 nan 8.270 nan 0.000 0.568 93 A N 1.703 124.609 122.820 0.144 0.000 2.546 93 A HA 0.403 4.830 4.320 0.180 0.000 0.243 93 A C 0.859 178.516 177.584 0.121 0.000 1.063 93 A CA 0.578 52.735 52.037 0.201 0.000 0.757 93 A CB -0.145 19.118 19.000 0.439 0.000 0.991 93 A HN 0.288 nan 8.150 nan 0.000 0.503 94 G N 2.545 111.401 108.800 0.094 0.000 2.714 94 G HA2 0.259 4.326 3.960 0.180 0.000 0.278 94 G HA3 0.259 4.326 3.960 0.180 0.000 0.278 94 G C -0.785 174.211 174.900 0.160 0.000 1.288 94 G CA 0.058 45.207 45.100 0.081 0.000 1.027 94 G HN 0.559 nan 8.290 nan 0.000 0.607 95 P HA -0.072 nan 4.420 nan 0.000 0.215 95 P C 2.071 179.518 177.300 0.245 0.000 1.157 95 P CA 1.047 64.276 63.100 0.214 0.000 0.859 95 P CB -0.033 31.750 31.700 0.138 0.000 0.786 96 V N 0.893 120.915 119.914 0.180 0.000 2.220 96 V HA -0.242 3.986 4.120 0.180 0.000 0.246 96 V C 2.690 178.987 176.094 0.338 0.000 1.049 96 V CA 2.994 65.422 62.300 0.214 0.000 1.003 96 V CB -2.178 29.737 31.823 0.153 0.000 0.634 96 V HN 0.146 nan 8.190 nan 0.000 0.444 97 T N -0.499 114.191 114.554 0.226 0.000 2.649 97 T HA -0.328 4.129 4.350 0.180 0.000 0.268 97 T C 1.494 176.517 174.700 0.538 0.000 1.036 97 T CA 2.381 64.619 62.100 0.231 0.000 1.157 97 T CB -0.492 68.383 68.868 0.011 0.000 0.861 97 T HN 0.745 nan 8.240 nan 0.000 0.445 98 W N 1.452 122.877 121.300 0.209 0.000 2.354 98 W HA -0.169 4.605 4.660 0.191 0.000 0.315 98 W C 1.912 178.514 176.519 0.137 0.000 1.206 98 W CA 0.807 58.238 57.345 0.144 0.000 1.290 98 W CB -0.452 29.053 29.460 0.077 0.000 1.152 98 W HN 0.068 nan 8.180 nan 0.000 0.489 99 V N 1.898 121.811 119.914 -0.001 0.000 2.490 99 V HA -0.341 3.887 4.120 0.180 0.000 0.250 99 V C 2.271 178.271 176.094 -0.157 0.000 1.061 99 V CA 2.154 64.336 62.300 -0.197 0.000 1.064 99 V CB -0.976 30.840 31.823 -0.012 0.000 0.670 99 V HN 0.252 nan 8.190 nan 0.000 0.461 100 M N -0.271 119.350 119.600 0.036 0.000 2.200 100 M HA -0.086 4.501 4.480 0.180 0.000 0.265 100 M C 1.966 178.137 176.300 -0.216 0.000 1.066 100 M CA 1.919 57.172 55.300 -0.079 0.000 1.127 100 M CB -0.491 32.075 32.600 -0.056 0.000 1.379 100 M HN 0.217 nan 8.290 nan 0.000 0.420 101 M N -0.877 118.669 119.600 -0.090 0.000 2.099 101 M HA -0.107 4.480 4.480 0.180 0.000 0.262 101 M C 2.305 178.417 176.300 -0.314 0.000 1.067 101 M CA 1.715 56.908 55.300 -0.178 0.000 1.124 101 M CB -0.655 31.923 32.600 -0.036 0.000 1.353 101 M HN 0.401 nan 8.290 nan 0.000 0.410 102 I N 0.537 120.806 120.570 -0.502 0.000 2.208 102 I HA -0.283 3.995 4.170 0.180 0.000 0.245 102 I C 2.517 178.455 176.117 -0.299 0.000 1.097 102 I CA 1.519 62.511 61.300 -0.512 0.000 1.363 102 I CB -0.109 37.438 38.000 -0.756 0.000 1.051 102 I HN 0.238 nan 8.210 nan 0.000 0.413 103 A N -0.349 122.317 122.820 -0.256 0.000 1.908 103 A HA -0.271 4.157 4.320 0.180 0.000 0.218 103 A C 2.374 179.883 177.584 -0.124 0.000 1.181 103 A CA 2.016 53.954 52.037 -0.166 0.000 0.627 103 A CB -1.463 17.451 19.000 -0.144 0.000 0.818 103 A HN 0.639 nan 8.150 nan 0.000 0.445 104 C N -1.570 117.643 119.300 -0.146 0.000 2.440 104 C HA -0.010 4.557 4.460 0.180 0.000 0.278 104 C C 2.757 177.719 174.990 -0.048 0.000 1.295 104 C CA 0.947 59.914 59.018 -0.084 0.000 1.738 104 C CB -1.125 26.518 27.740 -0.163 0.000 1.987 104 C HN 0.462 nan 8.230 nan 0.000 0.492 105 V N 0.378 120.226 119.914 -0.110 0.000 2.323 105 V HA -0.157 4.070 4.120 0.180 0.000 0.244 105 V C 2.427 178.527 176.094 0.010 0.000 1.041 105 V CA 1.914 64.178 62.300 -0.061 0.000 1.025 105 V CB -0.588 31.160 31.823 -0.126 0.000 0.656 105 V HN 0.416 nan 8.190 nan 0.000 0.451 106 V N -0.218 119.667 119.914 -0.049 0.000 2.392 106 V HA -0.234 3.994 4.120 0.180 0.000 0.249 106 V C 2.338 178.425 176.094 -0.010 0.000 1.059 106 V CA 1.978 64.254 62.300 -0.040 0.000 1.051 106 V CB -0.419 31.357 31.823 -0.079 0.000 0.658 106 V HN 0.409 nan 8.190 nan 0.000 0.455 107 V N -1.154 118.766 119.914 0.009 0.000 2.346 107 V HA -0.171 4.056 4.120 0.180 0.000 0.244 107 V C 2.063 178.194 176.094 0.061 0.000 1.037 107 V CA 1.996 64.310 62.300 0.024 0.000 1.029 107 V CB -0.635 31.207 31.823 0.031 0.000 0.663 107 V HN 0.539 nan 8.190 nan 0.000 0.454 108 F N 0.768 120.695 119.950 -0.039 0.000 2.091 108 F HA -0.239 4.384 4.527 0.161 0.000 0.299 108 F C 2.188 177.973 175.800 -0.025 0.000 1.103 108 F CA 1.902 59.885 58.000 -0.029 0.000 1.228 108 F CB -0.134 38.843 39.000 -0.039 0.000 0.984 108 F HN 0.045 nan 8.300 nan 0.000 0.477 109 I N 0.317 120.940 120.570 0.087 0.000 2.127 109 I HA -0.375 3.903 4.170 0.180 0.000 0.241 109 I C 2.738 178.804 176.117 -0.085 0.000 1.075 109 I CA 1.387 62.681 61.300 -0.010 0.000 1.334 109 I CB -1.227 36.791 38.000 0.030 0.000 1.040 109 I HN 0.257 nan 8.210 nan 0.000 0.405 110 A N 0.725 123.511 122.820 -0.057 0.000 1.940 110 A HA -0.222 4.206 4.320 0.180 0.000 0.219 110 A C 2.336 179.876 177.584 -0.073 0.000 1.176 110 A CA 1.773 53.777 52.037 -0.056 0.000 0.631 110 A CB -0.576 18.400 19.000 -0.039 0.000 0.814 110 A HN 0.375 nan 8.150 nan 0.000 0.446 111 M N -1.222 118.309 119.600 -0.115 0.000 2.099 111 M HA -0.178 4.409 4.480 0.180 0.000 0.262 111 M C 2.394 178.591 176.300 -0.171 0.000 1.067 111 M CA 1.248 56.472 55.300 -0.128 0.000 1.124 111 M CB -0.434 32.051 32.600 -0.192 0.000 1.353 111 M HN 0.289 nan 8.290 nan 0.000 0.410 112 Q N 0.943 120.565 119.800 -0.297 0.000 1.978 112 Q HA -0.194 4.254 4.340 0.180 0.000 0.211 112 Q C 1.959 177.881 176.000 -0.130 0.000 1.013 112 Q CA 1.979 57.621 55.803 -0.267 0.000 0.869 112 Q CB -1.026 27.546 28.738 -0.277 0.000 0.953 112 Q HN 0.584 nan 8.270 nan 0.000 0.415 113 I N 0.284 120.794 120.570 -0.101 0.000 2.082 113 I HA -0.341 3.937 4.170 0.180 0.000 0.221 113 I C 2.259 178.355 176.117 -0.035 0.000 1.010 113 I CA 1.409 62.675 61.300 -0.056 0.000 1.322 113 I CB -0.915 37.059 38.000 -0.044 0.000 1.044 113 I HN 0.127 nan 8.210 nan 0.000 0.384 114 L N 1.097 122.307 121.223 -0.021 0.000 2.556 114 L HA -0.008 4.440 4.340 0.180 0.000 0.230 114 L C 1.014 177.885 176.870 0.002 0.000 1.163 114 L CA 0.845 55.688 54.840 0.005 0.000 0.819 114 L CB -1.583 40.495 42.059 0.032 0.000 0.939 114 L HN 0.702 nan 8.230 nan 0.000 0.452 115 G N -0.834 107.953 108.800 -0.023 0.000 2.705 115 G HA2 -0.216 3.852 3.960 0.180 0.000 0.686 115 G HA3 -0.216 3.852 3.960 0.180 0.000 0.686 115 G C 0.005 174.902 174.900 -0.005 0.000 1.285 115 G CA -0.285 44.802 45.100 -0.022 0.000 0.800 115 G HN 0.081 nan 8.290 nan 0.000 0.611 116 D N 0.325 120.731 120.400 0.010 0.000 2.104 116 D HA -0.122 4.625 4.640 0.180 0.000 0.194 116 D C 2.506 178.849 176.300 0.071 0.000 0.994 116 D CA 1.724 55.766 54.000 0.070 0.000 0.830 116 D CB -0.032 40.882 40.800 0.190 0.000 0.959 116 D HN 0.444 nan 8.370 nan 0.000 0.452 117 Q N 0.630 120.435 119.800 0.008 0.000 2.012 117 Q HA -0.191 4.257 4.340 0.180 0.000 0.211 117 Q C 2.097 178.101 176.000 0.007 0.000 1.009 117 Q CA 1.242 57.012 55.803 -0.054 0.000 0.866 117 Q CB -0.584 28.092 28.738 -0.102 0.000 0.945 117 Q HN 0.320 nan 8.270 nan 0.000 0.414 118 E N -0.234 119.991 120.200 0.043 0.000 2.065 118 E HA -0.148 4.310 4.350 0.180 0.000 0.201 118 E C 2.144 178.883 176.600 0.231 0.000 1.016 118 E CA 1.327 57.800 56.400 0.120 0.000 0.818 118 E CB -0.477 29.297 29.700 0.124 0.000 0.749 118 E HN 0.207 nan 8.360 nan 0.000 0.453 119 V N 1.076 121.108 119.914 0.197 0.000 2.490 119 V HA -0.239 3.989 4.120 0.180 0.000 0.250 119 V C 2.426 178.686 176.094 0.277 0.000 1.061 119 V CA 1.523 63.968 62.300 0.241 0.000 1.064 119 V CB -0.482 31.413 31.823 0.121 0.000 0.670 119 V HN 0.258 nan 8.190 nan 0.000 0.461 120 M N -0.404 119.333 119.600 0.229 0.000 2.132 120 M HA -0.119 4.468 4.480 0.180 0.000 0.263 120 M C 2.313 178.788 176.300 0.292 0.000 1.065 120 M CA 1.694 57.160 55.300 0.277 0.000 1.122 120 M CB -0.583 32.222 32.600 0.343 0.000 1.365 120 M HN 0.466 nan 8.290 nan 0.000 0.411 121 L N -0.079 121.263 121.223 0.199 0.000 2.064 121 L HA -0.197 4.251 4.340 0.180 0.000 0.216 121 L C 1.583 178.557 176.870 0.174 0.000 1.077 121 L CA 2.204 57.118 54.840 0.123 0.000 0.766 121 L CB -1.164 40.865 42.059 -0.050 0.000 0.890 121 L HN 0.339 nan 8.230 nan 0.000 0.435 122 W N -1.105 120.368 121.300 0.288 0.000 2.576 122 W HA 0.219 4.971 4.660 0.153 0.000 0.275 122 W C 1.959 178.708 176.519 0.384 0.000 1.241 122 W CA 0.282 57.813 57.345 0.310 0.000 1.328 122 W CB 0.128 29.699 29.460 0.185 0.000 1.092 122 W HN 0.035 nan 8.180 nan 0.000 0.586 123 L N -0.347 121.179 121.223 0.504 0.000 2.766 123 L HA 0.438 4.886 4.340 0.180 0.000 0.242 123 L C 0.953 177.992 176.870 0.282 0.000 1.136 123 L CA -0.509 54.575 54.840 0.408 0.000 0.933 123 L CB -0.693 41.532 42.059 0.277 0.000 1.241 123 L HN -0.225 nan 8.230 nan 0.000 0.522 124 A N 0.121 123.091 122.820 0.251 0.000 2.340 124 A HA 0.103 4.531 4.320 0.180 0.000 0.268 124 A C -0.367 177.239 177.584 0.037 0.000 1.100 124 A CA -0.375 51.718 52.037 0.093 0.000 0.803 124 A CB 0.273 19.277 19.000 0.006 0.000 1.043 124 A HN 0.319 nan 8.150 nan 0.000 0.488 125 W N 2.881 124.006 121.300 -0.292 0.000 2.391 125 W HA 0.085 4.803 4.660 0.096 0.000 0.339 125 W C -2.594 173.731 176.519 -0.324 0.000 1.252 125 W CA -1.258 55.901 57.345 -0.311 0.000 1.304 125 W CB -0.202 29.107 29.460 -0.251 0.000 1.179 125 W HN 0.429 nan 8.180 nan 0.000 0.567 126 P HA -0.212 nan 4.420 nan 0.000 0.255 126 P C 0.027 177.242 177.300 -0.142 0.000 1.151 126 P CA 1.085 63.901 63.100 -0.474 0.000 0.767 126 P CB -0.473 30.840 31.700 -0.646 0.000 0.736 127 F N 0.833 120.623 119.950 -0.267 0.000 2.721 127 F HA 0.430 5.052 4.527 0.158 0.000 0.301 127 F C 0.373 176.095 175.800 -0.129 0.000 1.096 127 F CA -0.281 57.553 58.000 -0.277 0.000 1.308 127 F CB 0.323 39.013 39.000 -0.516 0.000 1.086 127 F HN 0.097 nan 8.300 nan 0.000 0.587 128 D N 0.351 120.549 120.400 -0.338 0.000 2.927 128 D HA 0.213 4.961 4.640 0.180 0.000 0.219 128 D C -2.349 173.818 176.300 -0.221 0.000 1.248 128 D CA -1.721 52.161 54.000 -0.197 0.000 0.861 128 D CB 2.718 43.411 40.800 -0.178 0.000 1.677 128 D HN -0.338 nan 8.370 nan 0.000 0.511 129 P HA -0.204 nan 4.420 nan 0.000 0.220 129 P C 1.283 178.511 177.300 -0.120 0.000 1.155 129 P CA 2.345 65.390 63.100 -0.093 0.000 0.880 129 P CB 0.014 31.687 31.700 -0.045 0.000 0.790 130 T N -3.197 111.276 114.554 -0.135 0.000 2.869 130 T HA -0.157 4.301 4.350 0.180 0.000 0.270 130 T C 1.290 175.873 174.700 -0.195 0.000 1.082 130 T CA 1.128 63.146 62.100 -0.138 0.000 1.123 130 T CB -0.644 68.146 68.868 -0.130 0.000 0.856 130 T HN -0.049 nan 8.240 nan 0.000 0.499 131 L N 0.963 122.001 121.223 -0.307 0.000 2.664 131 L HA 0.347 4.795 4.340 0.180 0.000 0.233 131 L C 2.222 178.832 176.870 -0.433 0.000 1.113 131 L CA 0.251 54.843 54.840 -0.413 0.000 0.896 131 L CB -0.339 41.343 42.059 -0.629 0.000 1.163 131 L HN 0.432 nan 8.230 nan 0.000 0.497 132 K N -0.884 119.330 120.400 -0.310 0.000 2.189 132 K HA -0.228 4.200 4.320 0.180 0.000 0.207 132 K C 1.496 177.836 176.600 -0.434 0.000 1.046 132 K CA 1.977 58.089 56.287 -0.292 0.000 0.928 132 K CB -0.538 31.888 32.500 -0.124 0.000 0.720 132 K HN 0.158 nan 8.250 nan 0.000 0.458 133 F N 1.781 121.444 119.950 -0.478 0.000 2.727 133 F HA 0.181 4.819 4.527 0.185 0.000 0.302 133 F C 0.083 175.295 175.800 -0.980 0.000 1.097 133 F CA -0.227 57.305 58.000 -0.781 0.000 1.330 133 F CB 0.432 39.176 39.000 -0.427 0.000 1.084 133 F HN -0.026 nan 8.300 nan 0.000 0.578 134 E N 0.524 120.298 120.200 -0.710 0.000 1.814 134 E HA 0.021 4.478 4.350 0.180 0.000 0.264 134 E C 0.583 176.623 176.600 -0.933 0.000 1.179 134 E CA -0.228 55.614 56.400 -0.930 0.000 0.972 134 E CB -0.146 28.790 29.700 -1.273 0.000 1.077 134 E HN 0.290 nan 8.360 nan 0.000 0.417 135 F N 0.609 120.443 119.950 -0.194 0.000 2.250 135 F HA -0.209 4.423 4.527 0.176 0.000 0.301 135 F C 1.962 177.931 175.800 0.282 0.000 1.077 135 F CA 0.893 58.994 58.000 0.169 0.000 1.348 135 F CB -0.504 38.615 39.000 0.199 0.000 1.040 135 F HN 0.641 nan 8.300 nan 0.000 0.509 136 W N 1.260 122.777 121.300 0.361 0.000 2.342 136 W HA -0.129 4.612 4.660 0.135 0.000 0.297 136 W C 2.025 178.683 176.519 0.232 0.000 1.213 136 W CA 0.887 58.408 57.345 0.293 0.000 1.251 136 W CB -1.337 28.225 29.460 0.169 0.000 1.136 136 W HN -0.173 nan 8.180 nan 0.000 0.526 137 R N -0.190 120.055 120.500 -0.425 0.000 2.139 137 R HA -0.229 4.219 4.340 0.180 0.000 0.243 137 R C 2.009 178.108 176.300 -0.336 0.000 1.145 137 R CA 2.128 58.006 56.100 -0.369 0.000 0.976 137 R CB -1.142 28.692 30.300 -0.778 0.000 0.866 137 R HN 0.352 nan 8.270 nan 0.000 0.449 138 Y N -1.003 119.093 120.300 -0.341 0.000 2.483 138 Y HA -0.148 4.521 4.550 0.198 0.000 0.291 138 Y C 1.391 176.998 175.900 -0.488 0.000 1.143 138 Y CA 0.866 58.559 58.100 -0.678 0.000 1.289 138 Y CB 0.034 37.956 38.460 -0.898 0.000 0.983 138 Y HN 0.009 nan 8.280 nan 0.000 0.556 139 F N -2.345 117.663 119.950 0.098 0.000 2.537 139 F HA -0.001 4.628 4.527 0.170 0.000 0.277 139 F C 2.474 178.105 175.800 -0.282 0.000 1.013 139 F CA 0.746 58.692 58.000 -0.090 0.000 1.332 139 F CB -1.128 37.898 39.000 0.044 0.000 1.108 139 F HN -0.146 nan 8.300 nan 0.000 0.679 140 T N -1.121 113.543 114.554 0.184 0.000 2.896 140 T HA -0.312 4.146 4.350 0.180 0.000 0.270 140 T C 1.580 176.326 174.700 0.076 0.000 1.104 140 T CA 2.031 64.222 62.100 0.151 0.000 1.115 140 T CB -1.257 67.809 68.868 0.329 0.000 0.843 140 T HN 0.594 nan 8.240 nan 0.000 0.523 141 H N 1.417 120.576 119.070 0.149 0.000 2.457 141 H HA 0.333 4.871 4.556 -0.031 0.000 0.297 141 H C 2.177 177.559 175.328 0.090 0.000 1.092 141 H CA 0.880 56.966 56.048 0.062 0.000 1.309 141 H CB -0.909 28.843 29.762 -0.016 0.000 1.382 141 H HN 0.512 nan 8.280 nan 0.000 0.535 142 A N 0.677 123.460 122.820 -0.062 0.000 2.209 142 A HA 0.076 4.504 4.320 0.180 0.000 0.212 142 A C 1.800 179.352 177.584 -0.052 0.000 1.158 142 A CA 0.672 52.726 52.037 0.028 0.000 0.742 142 A CB -0.362 18.620 19.000 -0.031 0.000 0.790 142 A HN 0.363 nan 8.150 nan 0.000 0.472 143 L N -0.851 120.350 121.223 -0.038 0.000 2.446 143 L HA 0.248 4.696 4.340 0.180 0.000 0.219 143 L C 0.863 177.723 176.870 -0.016 0.000 1.116 143 L CA 0.892 55.719 54.840 -0.022 0.000 0.844 143 L CB -0.454 41.604 42.059 -0.002 0.000 0.970 143 L HN 0.378 nan 8.230 nan 0.000 0.457 144 M N -1.337 118.194 119.600 -0.114 0.000 2.264 144 M HA 0.330 4.918 4.480 0.180 0.000 0.352 144 M C -0.815 175.146 176.300 -0.564 0.000 1.173 144 M CA -0.194 54.976 55.300 -0.216 0.000 1.075 144 M CB 1.273 33.745 32.600 -0.212 0.000 1.621 144 M HN -0.028 nan 8.290 nan 0.000 0.457 145 H N 0.738 119.663 119.070 -0.242 0.000 2.747 145 H HA 0.444 5.139 4.556 0.231 0.000 0.371 145 H C -0.817 174.480 175.328 -0.051 0.000 1.161 145 H CA -0.564 55.441 56.048 -0.072 0.000 1.167 145 H CB 1.318 31.054 29.762 -0.044 0.000 1.732 145 H HN 0.587 nan 8.280 nan 0.000 0.544 146 F N -0.246 120.204 119.950 0.834 0.000 2.661 146 F HA 0.298 4.905 4.527 0.133 0.000 0.306 146 F C 0.315 176.376 175.800 0.436 0.000 1.094 146 F CA -0.123 58.153 58.000 0.460 0.000 1.254 146 F CB 0.673 39.817 39.000 0.240 0.000 1.040 146 F HN 0.420 nan 8.300 nan 0.000 0.562 147 S N -1.230 114.893 115.700 0.705 0.000 2.567 147 S HA 0.329 4.907 4.470 0.180 0.000 0.270 147 S C 0.098 174.945 174.600 0.411 0.000 1.152 147 S CA -0.747 57.758 58.200 0.507 0.000 0.835 147 S CB 0.978 64.381 63.200 0.338 0.000 1.115 147 S HN -0.046 nan 8.310 nan 0.000 0.459 148 L N 1.322 122.731 121.223 0.310 0.000 2.013 148 L HA 0.019 4.467 4.340 0.180 0.000 0.212 148 L C 2.414 179.348 176.870 0.107 0.000 1.073 148 L CA 2.008 56.919 54.840 0.119 0.000 0.753 148 L CB -0.793 41.352 42.059 0.144 0.000 0.890 148 L HN 0.830 nan 8.230 nan 0.000 0.432 149 M N -1.972 117.761 119.600 0.223 0.000 2.374 149 M HA -0.181 4.407 4.480 0.180 0.000 0.264 149 M C 2.150 178.710 176.300 0.433 0.000 1.067 149 M CA 1.234 56.739 55.300 0.342 0.000 1.103 149 M CB -1.438 31.337 32.600 0.291 0.000 1.402 149 M HN 0.487 nan 8.290 nan 0.000 0.444 150 H N -0.145 119.070 119.070 0.242 0.000 2.268 150 H HA -0.049 4.606 4.556 0.165 0.000 0.304 150 H C 2.168 177.625 175.328 0.214 0.000 1.064 150 H CA 1.360 57.591 56.048 0.305 0.000 1.316 150 H CB 0.192 30.189 29.762 0.392 0.000 1.386 150 H HN 0.263 nan 8.280 nan 0.000 0.496 151 I N 0.666 121.185 120.570 -0.084 0.000 2.493 151 I HA -0.208 4.070 4.170 0.180 0.000 0.254 151 I C 2.140 178.071 176.117 -0.310 0.000 1.160 151 I CA 0.453 61.372 61.300 -0.636 0.000 1.445 151 I CB 0.024 37.415 38.000 -1.015 0.000 1.086 151 I HN 0.271 nan 8.210 nan 0.000 0.433 152 L N 0.721 121.880 121.223 -0.106 0.000 1.948 152 L HA -0.186 4.262 4.340 0.180 0.000 0.212 152 L C 2.036 178.895 176.870 -0.018 0.000 1.074 152 L CA 2.191 56.972 54.840 -0.098 0.000 0.753 152 L CB -1.054 40.942 42.059 -0.104 0.000 0.888 152 L HN 0.145 nan 8.230 nan 0.000 0.432 153 F N 0.232 120.269 119.950 0.144 0.000 2.250 153 F HA -0.189 4.443 4.527 0.175 0.000 0.301 153 F C 2.246 178.277 175.800 0.384 0.000 1.077 153 F CA 1.670 59.834 58.000 0.273 0.000 1.348 153 F CB -0.941 38.312 39.000 0.422 0.000 1.040 153 F HN 0.322 nan 8.300 nan 0.000 0.509 154 N N 0.296 119.254 118.700 0.430 0.000 2.080 154 N HA -0.119 4.729 4.740 0.180 0.000 0.189 154 N C 1.775 177.494 175.510 0.348 0.000 1.036 154 N CA 0.934 54.214 53.050 0.382 0.000 0.846 154 N CB -0.276 38.346 38.487 0.224 0.000 1.015 154 N HN 0.182 nan 8.380 nan 0.000 0.423 155 L N 0.922 122.239 121.223 0.156 0.000 2.362 155 L HA -0.082 4.366 4.340 0.180 0.000 0.219 155 L C 2.000 179.079 176.870 0.348 0.000 1.134 155 L CA 0.443 55.407 54.840 0.206 0.000 0.807 155 L CB -0.278 41.775 42.059 -0.010 0.000 0.927 155 L HN 0.295 nan 8.230 nan 0.000 0.447 156 L N -1.589 119.783 121.223 0.248 0.000 2.044 156 L HA -0.154 4.294 4.340 0.180 0.000 0.205 156 L C 2.307 179.314 176.870 0.228 0.000 1.075 156 L CA 1.567 56.507 54.840 0.166 0.000 0.747 156 L CB -0.306 41.649 42.059 -0.174 0.000 0.903 156 L HN 0.333 nan 8.230 nan 0.000 0.435 157 W N -0.933 120.560 121.300 0.320 0.000 2.467 157 W HA -0.211 4.554 4.660 0.175 0.000 0.275 157 W C 2.448 179.152 176.519 0.309 0.000 1.239 157 W CA 0.267 57.795 57.345 0.305 0.000 1.266 157 W CB -0.250 29.364 29.460 0.256 0.000 1.112 157 W HN 0.340 nan 8.180 nan 0.000 0.576 158 W N -0.176 121.377 121.300 0.421 0.000 2.379 158 W HA -0.224 4.563 4.660 0.213 0.000 0.307 158 W C 1.892 178.597 176.519 0.310 0.000 1.200 158 W CA 1.428 58.953 57.345 0.299 0.000 1.297 158 W CB -1.194 28.410 29.460 0.241 0.000 1.140 158 W HN 0.073 nan 8.180 nan 0.000 0.507 159 W N 1.082 122.470 121.300 0.148 0.000 2.381 159 W HA -0.234 4.532 4.660 0.178 0.000 0.301 159 W C 2.542 179.061 176.519 0.000 0.000 1.205 159 W CA 2.293 59.649 57.345 0.018 0.000 1.285 159 W CB -1.501 28.041 29.460 0.136 0.000 1.133 159 W HN 0.074 nan 8.180 nan 0.000 0.521 160 Y N 0.442 120.703 120.300 -0.065 0.000 2.153 160 Y HA -0.139 4.518 4.550 0.178 0.000 0.289 160 Y C 2.273 178.090 175.900 -0.138 0.000 1.127 160 Y CA 2.566 60.514 58.100 -0.253 0.000 1.131 160 Y CB -0.938 37.404 38.460 -0.196 0.000 0.995 160 Y HN -0.072 nan 8.280 nan 0.000 0.505 161 L N -0.541 120.502 121.223 -0.301 0.000 2.007 161 L HA -0.021 4.426 4.340 0.180 0.000 0.205 161 L C 2.768 179.451 176.870 -0.312 0.000 1.073 161 L CA 1.206 55.844 54.840 -0.337 0.000 0.744 161 L CB -1.392 40.655 42.059 -0.020 0.000 0.898 161 L HN 0.360 nan 8.230 nan 0.000 0.435 162 G N 0.011 108.601 108.800 -0.349 0.000 2.491 162 G HA2 -0.244 3.824 3.960 0.180 0.000 0.218 162 G HA3 -0.244 3.824 3.960 0.180 0.000 0.218 162 G C 1.545 176.175 174.900 -0.450 0.000 1.180 162 G CA 0.938 45.668 45.100 -0.617 0.000 0.774 162 G HN 0.485 nan 8.290 nan 0.000 0.562 163 G N 1.378 109.960 108.800 -0.363 0.000 2.721 163 G HA2 -0.114 3.954 3.960 0.180 0.000 0.218 163 G HA3 -0.114 3.954 3.960 0.180 0.000 0.218 163 G C 2.135 176.895 174.900 -0.233 0.000 1.265 163 G CA 2.483 47.445 45.100 -0.229 0.000 0.796 163 G HN 0.897 nan 8.290 nan 0.000 0.620 164 A N -0.286 122.354 122.820 -0.301 0.000 1.896 164 A HA -0.133 4.294 4.320 0.180 0.000 0.220 164 A C 2.679 180.155 177.584 -0.182 0.000 1.206 164 A CA 2.925 54.801 52.037 -0.268 0.000 0.647 164 A CB -1.040 17.723 19.000 -0.395 0.000 0.828 164 A HN 0.510 nan 8.150 nan 0.000 0.455 165 V N -0.047 119.757 119.914 -0.183 0.000 2.255 165 V HA -0.324 3.904 4.120 0.180 0.000 0.247 165 V C 2.576 178.602 176.094 -0.113 0.000 1.051 165 V CA 2.583 64.809 62.300 -0.125 0.000 1.018 165 V CB -0.901 30.821 31.823 -0.168 0.000 0.641 165 V HN 0.846 nan 8.190 nan 0.000 0.445 166 E N 0.272 120.388 120.200 -0.140 0.000 2.160 166 E HA -0.282 4.176 4.350 0.180 0.000 0.195 166 E C 2.253 178.814 176.600 -0.065 0.000 0.991 166 E CA 1.755 58.096 56.400 -0.098 0.000 0.810 166 E CB -0.143 29.494 29.700 -0.104 0.000 0.742 166 E HN 0.615 nan 8.360 nan 0.000 0.466 167 K N 0.179 120.535 120.400 -0.074 0.000 2.005 167 K HA -0.077 4.351 4.320 0.180 0.000 0.206 167 K C 2.180 178.757 176.600 -0.040 0.000 1.044 167 K CA 0.840 57.096 56.287 -0.052 0.000 0.942 167 K CB 0.028 32.490 32.500 -0.064 0.000 0.727 167 K HN 0.034 nan 8.250 nan 0.000 0.439 168 R N 0.234 120.707 120.500 -0.044 0.000 2.193 168 R HA 0.040 4.488 4.340 0.180 0.000 0.213 168 R C 1.848 178.144 176.300 -0.007 0.000 1.055 168 R CA 0.774 56.861 56.100 -0.022 0.000 0.995 168 R CB 0.093 30.381 30.300 -0.020 0.000 0.893 168 R HN 0.303 nan 8.270 nan 0.000 0.459 169 L N -1.073 120.142 121.223 -0.014 0.000 2.920 169 L HA 0.326 4.773 4.340 0.180 0.000 0.257 169 L C 0.513 177.374 176.870 -0.016 0.000 1.150 169 L CA -0.009 54.829 54.840 -0.002 0.000 0.959 169 L CB 0.970 43.038 42.059 0.016 0.000 1.321 169 L HN 0.240 nan 8.230 nan 0.000 0.555 170 G N -0.075 108.709 108.800 -0.026 0.000 2.619 170 G HA2 -0.190 3.878 3.960 0.180 0.000 0.686 170 G HA3 -0.190 3.878 3.960 0.180 0.000 0.686 170 G C 0.214 175.097 174.900 -0.029 0.000 1.256 170 G CA -0.222 44.866 45.100 -0.021 0.000 0.826 170 G HN -0.059 nan 8.290 nan 0.000 0.619 171 S N 0.071 115.763 115.700 -0.014 0.000 2.414 171 S HA 0.106 4.683 4.470 0.180 0.000 0.227 171 S C 2.607 177.205 174.600 -0.003 0.000 1.022 171 S CA 1.924 60.121 58.200 -0.005 0.000 0.958 171 S CB -0.207 63.004 63.200 0.018 0.000 0.797 171 S HN 1.652 nan 8.310 nan 0.000 0.493 172 G N 2.602 111.400 108.800 -0.004 0.000 2.480 172 G HA2 -0.296 3.772 3.960 0.180 0.000 0.216 172 G HA3 -0.296 3.772 3.960 0.180 0.000 0.216 172 G C 1.380 176.270 174.900 -0.016 0.000 1.200 172 G CA 1.446 46.544 45.100 -0.003 0.000 0.782 172 G HN 0.471 nan 8.290 nan 0.000 0.554 173 K N 0.092 120.470 120.400 -0.037 0.000 2.089 173 K HA -0.127 4.301 4.320 0.180 0.000 0.210 173 K C 2.291 178.825 176.600 -0.109 0.000 1.048 173 K CA 1.520 57.759 56.287 -0.081 0.000 0.926 173 K CB -0.610 31.831 32.500 -0.099 0.000 0.714 173 K HN 0.293 nan 8.250 nan 0.000 0.448 174 L N 0.282 121.455 121.223 -0.085 0.000 2.156 174 L HA 0.105 4.553 4.340 0.180 0.000 0.208 174 L C 1.952 178.843 176.870 0.035 0.000 1.095 174 L CA 1.354 56.152 54.840 -0.070 0.000 0.770 174 L CB -0.205 41.793 42.059 -0.101 0.000 0.914 174 L HN 0.298 nan 8.230 nan 0.000 0.439 175 I N -1.481 119.118 120.570 0.047 0.000 2.202 175 I HA -0.251 4.027 4.170 0.180 0.000 0.242 175 I C 2.188 178.354 176.117 0.082 0.000 1.091 175 I CA 1.206 62.557 61.300 0.085 0.000 1.368 175 I CB -0.241 37.790 38.000 0.053 0.000 1.058 175 I HN 0.053 nan 8.210 nan 0.000 0.410 176 V N 0.881 120.822 119.914 0.046 0.000 2.667 176 V HA -0.215 4.013 4.120 0.180 0.000 0.252 176 V C 2.205 178.340 176.094 0.069 0.000 1.065 176 V CA 1.443 63.776 62.300 0.054 0.000 1.083 176 V CB -0.375 31.466 31.823 0.030 0.000 0.692 176 V HN 0.344 nan 8.190 nan 0.000 0.468 177 I N 0.105 120.696 120.570 0.035 0.000 2.353 177 I HA -0.180 4.098 4.170 0.180 0.000 0.248 177 I C 2.478 178.680 176.117 0.140 0.000 1.119 177 I CA 1.548 62.873 61.300 0.041 0.000 1.417 177 I CB -0.468 37.493 38.000 -0.065 0.000 1.078 177 I HN 0.289 nan 8.210 nan 0.000 0.421 178 T N 1.198 115.863 114.554 0.184 0.000 2.857 178 T HA -0.035 4.423 4.350 0.180 0.000 0.266 178 T C 1.926 176.778 174.700 0.255 0.000 1.048 178 T CA 1.090 63.349 62.100 0.265 0.000 1.139 178 T CB -0.125 68.941 68.868 0.330 0.000 0.874 178 T HN 0.210 nan 8.240 nan 0.000 0.455 179 L N 0.292 121.653 121.223 0.230 0.000 2.023 179 L HA 0.078 4.526 4.340 0.180 0.000 0.205 179 L C 2.462 179.533 176.870 0.335 0.000 1.073 179 L CA 1.115 56.144 54.840 0.315 0.000 0.745 179 L CB -0.511 41.677 42.059 0.214 0.000 0.900 179 L HN 0.221 nan 8.230 nan 0.000 0.435 180 I N -0.014 120.697 120.570 0.235 0.000 2.286 180 I HA -0.268 4.009 4.170 0.180 0.000 0.248 180 I C 2.787 179.028 176.117 0.206 0.000 1.115 180 I CA 1.633 63.053 61.300 0.200 0.000 1.392 180 I CB -0.410 37.680 38.000 0.150 0.000 1.065 180 I HN 0.370 nan 8.210 nan 0.000 0.418 181 S N 1.225 117.055 115.700 0.216 0.000 2.406 181 S HA -0.018 4.560 4.470 0.180 0.000 0.228 181 S C 2.209 176.972 174.600 0.272 0.000 1.020 181 S CA 0.654 58.990 58.200 0.227 0.000 0.965 181 S CB -0.306 63.029 63.200 0.224 0.000 0.798 181 S HN 0.380 nan 8.310 nan 0.000 0.488 182 A N 1.847 124.849 122.820 0.303 0.000 1.898 182 A HA 0.225 4.653 4.320 0.180 0.000 0.216 182 A C 2.297 180.145 177.584 0.441 0.000 1.181 182 A CA 1.144 53.402 52.037 0.367 0.000 0.620 182 A CB -0.750 18.425 19.000 0.291 0.000 0.819 182 A HN 0.517 nan 8.150 nan 0.000 0.442 183 L N -0.908 120.494 121.223 0.297 0.000 2.007 183 L HA -0.080 4.368 4.340 0.180 0.000 0.205 183 L C 2.593 179.665 176.870 0.336 0.000 1.073 183 L CA 1.051 56.042 54.840 0.251 0.000 0.744 183 L CB -0.350 41.767 42.059 0.096 0.000 0.898 183 L HN 0.403 nan 8.230 nan 0.000 0.435 184 L N -0.378 120.995 121.223 0.251 0.000 2.083 184 L HA -0.198 4.250 4.340 0.180 0.000 0.209 184 L C 2.765 179.767 176.870 0.221 0.000 1.083 184 L CA 1.940 56.918 54.840 0.230 0.000 0.752 184 L CB -0.196 41.968 42.059 0.175 0.000 0.899 184 L HN 0.450 nan 8.230 nan 0.000 0.433 185 S N -1.544 114.282 115.700 0.210 0.000 2.436 185 S HA -0.041 4.537 4.470 0.180 0.000 0.228 185 S C 1.903 176.502 174.600 -0.001 0.000 1.014 185 S CA 0.604 58.879 58.200 0.125 0.000 0.950 185 S CB -0.435 62.874 63.200 0.181 0.000 0.784 185 S HN 0.435 nan 8.310 nan 0.000 0.504 186 G N 0.098 108.968 108.800 0.117 0.000 2.464 186 G HA2 -0.092 3.976 3.960 0.180 0.000 0.217 186 G HA3 -0.092 3.976 3.960 0.180 0.000 0.217 186 G C 1.217 175.693 174.900 -0.707 0.000 1.138 186 G CA 0.621 45.595 45.100 -0.211 0.000 0.793 186 G HN 0.555 nan 8.290 nan 0.000 0.539 187 Y N 1.372 121.450 120.300 -0.370 0.000 2.163 187 Y HA -0.076 4.578 4.550 0.173 0.000 0.288 187 Y C 2.675 178.305 175.900 -0.449 0.000 1.136 187 Y CA 1.363 59.192 58.100 -0.452 0.000 1.147 187 Y CB -0.412 38.072 38.460 0.039 0.000 0.987 187 Y HN 0.019 nan 8.280 nan 0.000 0.509 188 V N 0.710 120.386 119.914 -0.396 0.000 2.287 188 V HA -0.331 3.897 4.120 0.180 0.000 0.248 188 V C 2.406 178.239 176.094 -0.434 0.000 1.053 188 V CA 2.231 64.318 62.300 -0.356 0.000 1.027 188 V CB -0.878 30.909 31.823 -0.059 0.000 0.646 188 V HN 0.384 nan 8.190 nan 0.000 0.447 189 Q N 0.224 119.678 119.800 -0.576 0.000 1.956 189 Q HA -0.252 4.196 4.340 0.180 0.000 0.208 189 Q C 2.364 177.885 176.000 -0.798 0.000 0.998 189 Q CA 2.448 57.807 55.803 -0.740 0.000 0.855 189 Q CB -0.803 27.194 28.738 -1.236 0.000 0.928 189 Q HN 0.637 nan 8.270 nan 0.000 0.418 190 Q N 0.536 119.684 119.800 -1.087 0.000 2.029 190 Q HA -0.302 4.146 4.340 0.180 0.000 0.209 190 Q C 1.993 177.589 176.000 -0.674 0.000 0.999 190 Q CA 2.660 57.948 55.803 -0.857 0.000 0.857 190 Q CB -0.577 27.389 28.738 -1.286 0.000 0.926 190 Q HN 0.313 nan 8.270 nan 0.000 0.415 191 K N -0.199 119.682 120.400 -0.866 0.000 2.052 191 K HA -0.180 4.248 4.320 0.180 0.000 0.215 191 K C 1.949 178.079 176.600 -0.783 0.000 1.053 191 K CA 2.419 58.157 56.287 -0.914 0.000 0.934 191 K CB -0.773 30.905 32.500 -1.371 0.000 0.717 191 K HN 0.356 nan 8.250 nan 0.000 0.450 192 F N -0.958 118.753 119.950 -0.398 0.000 2.698 192 F HA 0.178 4.809 4.527 0.175 0.000 0.295 192 F C 1.044 176.699 175.800 -0.241 0.000 1.124 192 F CA 0.300 58.132 58.000 -0.280 0.000 1.426 192 F CB 0.574 39.418 39.000 -0.259 0.000 1.120 192 F HN -0.075 nan 8.300 nan 0.000 0.583 193 S N -0.569 115.042 115.700 -0.148 0.000 3.031 193 S HA 0.536 5.114 4.470 0.180 0.000 0.253 193 S C 0.503 175.032 174.600 -0.117 0.000 0.996 193 S CA -0.086 58.043 58.200 -0.119 0.000 1.098 193 S CB 0.408 63.528 63.200 -0.133 0.000 1.042 193 S HN 0.509 nan 8.310 nan 0.000 0.593 194 G N 3.276 111.973 108.800 -0.172 0.000 2.698 194 G HA2 -0.143 3.925 3.960 0.180 0.000 0.225 194 G HA3 -0.143 3.925 3.960 0.180 0.000 0.225 194 G C -2.715 172.098 174.900 -0.146 0.000 1.345 194 G CA -0.210 44.811 45.100 -0.131 0.000 0.871 194 G HN 0.122 nan 8.290 nan 0.000 0.540 195 P HA 0.172 nan 4.420 nan 0.000 0.259 195 P C 0.002 177.085 177.300 -0.362 0.000 1.233 195 P CA 0.455 63.414 63.100 -0.234 0.000 0.827 195 P CB 0.227 31.683 31.700 -0.406 0.000 1.154 196 W N 2.608 123.981 121.300 0.122 0.000 2.422 196 W HA 0.415 5.170 4.660 0.159 0.000 0.349 196 W C 0.207 176.807 176.519 0.135 0.000 1.062 196 W CA -0.607 56.743 57.345 0.008 0.000 1.497 196 W CB -0.325 29.098 29.460 -0.062 0.000 1.407 196 W HN -0.072 nan 8.180 nan 0.000 0.393 197 F N 0.748 120.821 119.950 0.205 0.000 3.169 197 F HA 0.966 5.746 4.527 0.421 0.000 0.325 197 F C 0.081 176.185 175.800 0.507 0.000 1.175 197 F CA -1.387 56.729 58.000 0.193 0.000 0.887 197 F CB 0.799 39.826 39.000 0.045 0.000 1.457 197 F HN 0.344 nan 8.300 nan 0.000 0.496 198 G N -1.274 108.005 108.800 0.798 0.000 2.322 198 G HA2 0.706 4.774 3.960 0.180 0.000 0.295 198 G HA3 0.706 4.774 3.960 0.180 0.000 0.295 198 G C -0.806 174.409 174.900 0.525 0.000 1.369 198 G CA 0.096 45.554 45.100 0.597 0.000 0.821 198 G HN 2.488 nan 8.290 nan 0.000 0.536 199 G N -1.980 106.845 108.800 0.040 0.000 2.576 199 G HA2 0.367 4.435 3.960 0.180 0.000 0.686 199 G HA3 0.367 4.435 3.960 0.180 0.000 0.686 199 G C -0.451 174.450 174.900 0.002 0.000 1.242 199 G CA 0.115 45.070 45.100 -0.242 0.000 0.819 199 G HN 1.717 nan 8.290 nan 0.000 0.655 200 L N 1.782 123.036 121.223 0.051 0.000 2.791 200 L HA 0.362 4.810 4.340 0.180 0.000 0.239 200 L C 2.389 179.416 176.870 0.262 0.000 1.203 200 L CA 1.457 56.396 54.840 0.165 0.000 1.002 200 L CB -0.034 42.094 42.059 0.116 0.000 1.295 200 L HN 0.998 nan 8.230 nan 0.000 0.504 201 S N -2.687 113.201 115.700 0.313 0.000 2.414 201 S HA -0.012 4.566 4.470 0.180 0.000 0.227 201 S C 1.987 176.760 174.600 0.288 0.000 1.022 201 S CA 0.637 59.024 58.200 0.311 0.000 0.958 201 S CB -0.607 62.845 63.200 0.420 0.000 0.797 201 S HN 0.388 nan 8.310 nan 0.000 0.493 202 G N 1.725 110.721 108.800 0.326 0.000 2.404 202 G HA2 -0.103 3.965 3.960 0.180 0.000 0.215 202 G HA3 -0.103 3.965 3.960 0.180 0.000 0.215 202 G C 1.394 176.474 174.900 0.301 0.000 1.174 202 G CA 1.021 46.309 45.100 0.313 0.000 0.780 202 G HN 0.481 nan 8.290 nan 0.000 0.537 203 V N 0.551 120.639 119.914 0.292 0.000 2.626 203 V HA -0.097 4.131 4.120 0.180 0.000 0.252 203 V C 2.892 179.162 176.094 0.292 0.000 1.067 203 V CA 1.019 63.496 62.300 0.295 0.000 1.081 203 V CB 0.052 32.063 31.823 0.312 0.000 0.686 203 V HN 0.232 nan 8.190 nan 0.000 0.468 204 V N -1.336 118.735 119.914 0.262 0.000 2.548 204 V HA -0.200 4.028 4.120 0.180 0.000 0.249 204 V C 2.126 178.215 176.094 -0.008 0.000 1.055 204 V CA 1.679 64.077 62.300 0.164 0.000 1.065 204 V CB -0.685 31.209 31.823 0.118 0.000 0.681 204 V HN 0.518 nan 8.190 nan 0.000 0.462 205 Y N 0.425 120.723 120.300 -0.003 0.000 2.352 205 Y HA -0.092 4.563 4.550 0.175 0.000 0.292 205 Y C 2.426 178.354 175.900 0.047 0.000 1.136 205 Y CA 1.277 59.356 58.100 -0.035 0.000 1.227 205 Y CB -0.346 38.079 38.460 -0.057 0.000 0.991 205 Y HN 0.213 nan 8.280 nan 0.000 0.545 206 A N -0.479 122.479 122.820 0.230 0.000 1.898 206 A HA -0.064 4.364 4.320 0.180 0.000 0.214 206 A C 2.117 179.821 177.584 0.200 0.000 1.183 206 A CA 1.059 53.225 52.037 0.215 0.000 0.622 206 A CB -0.871 18.258 19.000 0.215 0.000 0.824 206 A HN 0.423 nan 8.150 nan 0.000 0.444 207 L N -0.895 120.428 121.223 0.166 0.000 2.093 207 L HA -0.177 4.271 4.340 0.180 0.000 0.208 207 L C 2.808 179.764 176.870 0.143 0.000 1.085 207 L CA 1.311 56.238 54.840 0.145 0.000 0.755 207 L CB -0.469 41.657 42.059 0.113 0.000 0.904 207 L HN 0.411 nan 8.230 nan 0.000 0.435 208 M N -0.737 118.897 119.600 0.057 0.000 2.117 208 M HA -0.115 4.472 4.480 0.180 0.000 0.262 208 M C 2.349 178.727 176.300 0.131 0.000 1.065 208 M CA 1.928 57.232 55.300 0.007 0.000 1.114 208 M CB -0.926 31.545 32.600 -0.215 0.000 1.361 208 M HN 0.333 nan 8.290 nan 0.000 0.408 209 G N -0.790 108.103 108.800 0.156 0.000 2.418 209 G HA2 -0.255 3.813 3.960 0.180 0.000 0.217 209 G HA3 -0.255 3.813 3.960 0.180 0.000 0.217 209 G C 1.350 176.429 174.900 0.297 0.000 1.158 209 G CA 0.670 45.914 45.100 0.241 0.000 0.771 209 G HN 0.425 nan 8.290 nan 0.000 0.545 210 Y N 1.123 121.512 120.300 0.148 0.000 2.070 210 Y HA -0.140 4.519 4.550 0.181 0.000 0.279 210 Y C 2.915 178.871 175.900 0.093 0.000 1.134 210 Y CA 1.916 60.085 58.100 0.115 0.000 1.113 210 Y CB -0.568 37.940 38.460 0.081 0.000 0.981 210 Y HN 0.017 nan 8.280 nan 0.000 0.487 211 V N 0.026 120.111 119.914 0.285 0.000 2.233 211 V HA -0.389 3.839 4.120 0.180 0.000 0.252 211 V C 2.090 178.226 176.094 0.070 0.000 1.063 211 V CA 2.406 64.793 62.300 0.144 0.000 1.032 211 V CB -1.250 30.635 31.823 0.103 0.000 0.645 211 V HN 0.777 nan 8.190 nan 0.000 0.446 212 W N 0.025 121.319 121.300 -0.009 0.000 2.329 212 W HA -0.214 4.553 4.660 0.179 0.000 0.324 212 W C 2.413 178.914 176.519 -0.029 0.000 1.222 212 W CA 2.092 59.434 57.345 -0.005 0.000 1.270 212 W CB -0.698 28.759 29.460 -0.005 0.000 1.167 212 W HN 0.136 nan 8.180 nan 0.000 0.467 213 L N 0.917 122.055 121.223 -0.142 0.000 2.021 213 L HA -0.319 4.129 4.340 0.180 0.000 0.215 213 L C 2.824 179.423 176.870 -0.451 0.000 1.074 213 L CA 1.937 56.501 54.840 -0.461 0.000 0.760 213 L CB -0.731 41.295 42.059 -0.056 0.000 0.889 213 L HN 0.058 nan 8.230 nan 0.000 0.433 214 R N -0.341 119.911 120.500 -0.414 0.000 2.105 214 R HA -0.157 4.291 4.340 0.180 0.000 0.239 214 R C 2.082 178.220 176.300 -0.271 0.000 1.135 214 R CA 1.435 57.297 56.100 -0.398 0.000 0.967 214 R CB -0.956 29.017 30.300 -0.545 0.000 0.861 214 R HN 0.539 nan 8.270 nan 0.000 0.442 215 G N 0.179 108.838 108.800 -0.235 0.000 2.408 215 G HA2 -0.258 3.810 3.960 0.180 0.000 0.217 215 G HA3 -0.258 3.810 3.960 0.180 0.000 0.217 215 G C 1.417 176.179 174.900 -0.230 0.000 1.150 215 G CA 0.509 45.529 45.100 -0.134 0.000 0.776 215 G HN 0.270 nan 8.290 nan 0.000 0.542 216 E N 0.245 120.192 120.200 -0.422 0.000 2.072 216 E HA 0.016 4.474 4.350 0.180 0.000 0.191 216 E C 2.696 179.132 176.600 -0.273 0.000 0.985 216 E CA 0.881 57.028 56.400 -0.421 0.000 0.801 216 E CB -0.032 29.208 29.700 -0.768 0.000 0.750 216 E HN 0.403 nan 8.360 nan 0.000 0.452 217 R N -0.551 119.791 120.500 -0.263 0.000 2.075 217 R HA 0.072 4.520 4.340 0.180 0.000 0.220 217 R C 0.273 176.482 176.300 -0.151 0.000 1.118 217 R CA 0.963 56.955 56.100 -0.180 0.000 0.986 217 R CB 0.225 30.422 30.300 -0.170 0.000 0.884 217 R HN -0.016 nan 8.270 nan 0.000 0.439 218 D N 0.438 120.742 120.400 -0.160 0.000 2.514 218 D HA 0.172 4.920 4.640 0.180 0.000 0.267 218 D C -2.050 174.188 176.300 -0.103 0.000 1.165 218 D CA -2.257 51.670 54.000 -0.121 0.000 0.958 218 D CB 1.365 42.094 40.800 -0.118 0.000 0.992 218 D HN -0.101 nan 8.370 nan 0.000 0.506 219 P HA -0.139 nan 4.420 nan 0.000 0.215 219 P C 1.331 178.591 177.300 -0.067 0.000 1.157 219 P CA 0.881 63.922 63.100 -0.097 0.000 0.863 219 P CB 0.340 31.973 31.700 -0.112 0.000 0.787 220 Q N 0.223 119.987 119.800 -0.061 0.000 2.364 220 Q HA -0.118 4.330 4.340 0.180 0.000 0.209 220 Q C 1.778 177.765 176.000 -0.021 0.000 0.977 220 Q CA 1.368 57.146 55.803 -0.042 0.000 0.885 220 Q CB -0.414 28.299 28.738 -0.042 0.000 0.941 220 Q HN 0.263 nan 8.270 nan 0.000 0.464 221 S N -1.620 114.067 115.700 -0.023 0.000 2.493 221 S HA -0.063 4.515 4.470 0.180 0.000 0.243 221 S C 1.515 176.126 174.600 0.019 0.000 0.991 221 S CA 0.919 59.114 58.200 -0.008 0.000 0.957 221 S CB -0.182 63.007 63.200 -0.018 0.000 0.756 221 S HN 0.654 nan 8.310 nan 0.000 0.521 222 G N 0.845 109.670 108.800 0.041 0.000 2.284 222 G HA2 -0.257 3.811 3.960 0.180 0.000 0.230 222 G HA3 -0.257 3.811 3.960 0.180 0.000 0.230 222 G C 0.071 175.084 174.900 0.188 0.000 1.021 222 G CA 0.058 45.212 45.100 0.091 0.000 0.619 222 G HN 0.594 nan 8.290 nan 0.000 0.510 223 I N 1.577 122.220 120.570 0.122 0.000 2.472 223 I HA 0.631 4.909 4.170 0.180 0.000 0.290 223 I C 0.326 176.558 176.117 0.192 0.000 1.016 223 I CA -0.649 60.700 61.300 0.081 0.000 1.348 223 I CB 0.856 38.874 38.000 0.030 0.000 1.417 223 I HN 0.515 nan 8.210 nan 0.000 0.521 224 Y N 4.219 124.494 120.300 -0.041 0.000 2.765 224 Y HA 0.391 5.050 4.550 0.181 0.000 0.350 224 Y C -2.109 173.812 175.900 0.036 0.000 1.196 224 Y CA -1.264 56.816 58.100 -0.033 0.000 1.119 224 Y CB 0.616 39.052 38.460 -0.040 0.000 1.368 224 Y HN 0.356 nan 8.280 nan 0.000 0.463 225 L N 3.635 124.964 121.223 0.176 0.000 2.265 225 L HA 0.349 4.797 4.340 0.180 0.000 0.289 225 L C -0.106 176.941 176.870 0.296 0.000 1.033 225 L CA -0.777 54.177 54.840 0.190 0.000 0.814 225 L CB 1.272 43.507 42.059 0.294 0.000 1.203 225 L HN 0.739 nan 8.230 nan 0.000 0.423 226 Q N 3.835 123.775 119.800 0.233 0.000 2.398 226 Q HA -0.161 4.287 4.340 0.180 0.000 0.329 226 Q C 1.117 177.193 176.000 0.127 0.000 1.079 226 Q CA 0.705 56.654 55.803 0.243 0.000 1.041 226 Q CB 0.653 29.456 28.738 0.108 0.000 1.084 226 Q HN 0.660 nan 8.270 nan 0.000 0.386 227 R N 2.955 123.525 120.500 0.116 0.000 2.153 227 R HA -0.239 4.209 4.340 0.180 0.000 0.252 227 R C 1.698 177.935 176.300 -0.106 0.000 1.158 227 R CA 1.932 58.054 56.100 0.037 0.000 0.975 227 R CB -0.306 30.010 30.300 0.027 0.000 0.871 227 R HN 0.802 nan 8.270 nan 0.000 0.450 228 G N 0.505 109.174 108.800 -0.219 0.000 2.394 228 G HA2 -0.203 3.865 3.960 0.180 0.000 0.214 228 G HA3 -0.203 3.865 3.960 0.180 0.000 0.214 228 G C 1.446 175.798 174.900 -0.913 0.000 1.176 228 G CA 0.410 45.175 45.100 -0.559 0.000 0.786 228 G HN 0.233 nan 8.290 nan 0.000 0.533 229 L N 0.256 121.168 121.223 -0.517 0.000 2.012 229 L HA -0.063 4.385 4.340 0.180 0.000 0.210 229 L C 2.868 179.714 176.870 -0.041 0.000 1.073 229 L CA 0.864 55.563 54.840 -0.234 0.000 0.748 229 L CB -0.329 41.728 42.059 -0.003 0.000 0.891 229 L HN 0.192 nan 8.230 nan 0.000 0.431 230 I N -0.203 120.362 120.570 -0.009 0.000 2.145 230 I HA -0.363 3.915 4.170 0.180 0.000 0.244 230 I C 2.134 178.203 176.117 -0.081 0.000 1.075 230 I CA 1.306 62.610 61.300 0.006 0.000 1.332 230 I CB -0.318 37.734 38.000 0.087 0.000 1.033 230 I HN 0.251 nan 8.210 nan 0.000 0.410 231 I N -0.158 120.329 120.570 -0.139 0.000 3.001 231 I HA -0.186 4.092 4.170 0.180 0.000 0.268 231 I C 1.719 177.865 176.117 0.049 0.000 1.267 231 I CA 1.413 62.663 61.300 -0.085 0.000 1.472 231 I CB -1.279 36.649 38.000 -0.120 0.000 1.089 231 I HN 0.199 nan 8.210 nan 0.000 0.468 232 F N 0.421 120.286 119.950 -0.142 0.000 2.701 232 F HA 0.304 4.938 4.527 0.178 0.000 0.295 232 F C 1.563 176.998 175.800 -0.609 0.000 1.165 232 F CA -0.203 57.524 58.000 -0.454 0.000 1.399 232 F CB 0.199 39.023 39.000 -0.294 0.000 0.996 232 F HN 0.054 nan 8.300 nan 0.000 0.513 233 A N -0.566 122.173 122.820 -0.135 0.000 1.817 233 A HA 0.224 4.651 4.320 0.180 0.000 0.204 233 A C 1.460 179.073 177.584 0.050 0.000 1.741 233 A CA -0.037 51.909 52.037 -0.151 0.000 1.196 233 A CB -0.109 18.702 19.000 -0.315 0.000 1.211 233 A HN 0.297 nan 8.150 nan 0.000 0.450 234 L N 0.121 121.363 121.223 0.032 0.000 2.270 234 L HA 0.138 4.586 4.340 0.180 0.000 0.210 234 L C 2.109 179.129 176.870 0.251 0.000 1.104 234 L CA 0.667 55.566 54.840 0.098 0.000 0.804 234 L CB -0.138 41.925 42.059 0.007 0.000 0.937 234 L HN 0.371 nan 8.230 nan 0.000 0.450 235 I N -1.377 119.376 120.570 0.305 0.000 2.493 235 I HA -0.270 4.007 4.170 0.180 0.000 0.254 235 I C 1.963 178.443 176.117 0.606 0.000 1.160 235 I CA 1.201 62.760 61.300 0.431 0.000 1.445 235 I CB -0.148 38.161 38.000 0.515 0.000 1.086 235 I HN 0.366 nan 8.210 nan 0.000 0.433 236 W N 0.074 121.485 121.300 0.186 0.000 2.443 236 W HA 0.015 4.780 4.660 0.175 0.000 0.296 236 W C 2.309 178.927 176.519 0.164 0.000 1.202 236 W CA 0.263 57.698 57.345 0.149 0.000 1.312 236 W CB -0.842 28.690 29.460 0.120 0.000 1.120 236 W HN 0.034 nan 8.180 nan 0.000 0.536 237 I N 0.284 121.077 120.570 0.371 0.000 2.493 237 I HA -0.170 4.108 4.170 0.180 0.000 0.254 237 I C 0.887 177.315 176.117 0.519 0.000 1.160 237 I CA 1.104 62.588 61.300 0.306 0.000 1.445 237 I CB 0.130 38.202 38.000 0.119 0.000 1.086 237 I HN -0.312 nan 8.210 nan 0.000 0.433 238 V N 1.225 121.448 119.914 0.515 0.000 3.421 238 V HA 0.275 4.503 4.120 0.180 0.000 0.316 238 V C 0.935 177.229 176.094 0.333 0.000 1.347 238 V CA 0.627 63.228 62.300 0.502 0.000 1.183 238 V CB -0.090 31.954 31.823 0.368 0.000 1.092 238 V HN 0.467 nan 8.190 nan 0.000 0.433 239 A N -0.300 122.707 122.820 0.312 0.000 2.585 239 A HA 0.707 5.135 4.320 0.180 0.000 0.281 239 A C 1.119 178.781 177.584 0.129 0.000 0.945 239 A CA 0.550 52.706 52.037 0.199 0.000 1.031 239 A CB 0.339 19.451 19.000 0.187 0.000 1.221 239 A HN 0.469 nan 8.150 nan 0.000 0.496 240 G N -1.805 107.115 108.800 0.201 0.000 2.540 240 G HA2 0.113 4.181 3.960 0.180 0.000 0.163 240 G HA3 0.113 4.181 3.960 0.180 0.000 0.163 240 G C 0.849 175.911 174.900 0.270 0.000 1.501 240 G CA 0.807 46.020 45.100 0.188 0.000 0.715 240 G HN 0.502 nan 8.290 nan 0.000 1.086 241 W N 0.481 121.866 121.300 0.140 0.000 2.644 241 W HA 0.510 5.278 4.660 0.180 0.000 0.279 241 W C 1.453 178.147 176.519 0.292 0.000 1.164 241 W CA 0.688 58.122 57.345 0.148 0.000 1.457 241 W CB -0.098 29.407 29.460 0.076 0.000 1.087 241 W HN -0.010 nan 8.180 nan 0.000 0.573 242 F N 0.548 120.237 119.950 -0.435 0.000 2.287 242 F HA 0.014 4.649 4.527 0.180 0.000 0.276 242 F C 2.056 177.718 175.800 -0.230 0.000 1.047 242 F CA 0.686 58.316 58.000 -0.616 0.000 1.194 242 F CB -0.416 38.147 39.000 -0.728 0.000 1.118 242 F HN -0.358 nan 8.300 nan 0.000 0.556 243 D N 2.194 122.647 120.400 0.088 0.000 2.370 243 D HA -0.080 4.668 4.640 0.180 0.000 0.256 243 D C 0.751 177.098 176.300 0.079 0.000 1.197 243 D CA 0.092 54.125 54.000 0.054 0.000 0.922 243 D CB -0.697 40.167 40.800 0.107 0.000 0.911 243 D HN 0.130 nan 8.370 nan 0.000 0.517 244 L N -0.587 120.681 121.223 0.075 0.000 4.417 244 L HA -0.322 4.125 4.340 0.180 0.000 0.561 244 L C 0.156 177.142 176.870 0.195 0.000 1.251 244 L CA 0.964 55.872 54.840 0.112 0.000 0.537 244 L CB 0.116 42.196 42.059 0.035 0.000 0.515 244 L HN 0.187 nan 8.230 nan 0.000 1.096 245 F N -0.728 119.219 119.950 -0.006 0.000 1.946 245 F HA 0.260 4.896 4.527 0.182 0.000 0.228 245 F C 1.307 177.100 175.800 -0.012 0.000 1.291 245 F CA 0.609 58.596 58.000 -0.022 0.000 1.163 245 F CB -0.690 38.285 39.000 -0.041 0.000 2.105 245 F HN 0.554 nan 8.300 nan 0.000 0.103 246 G N 1.263 110.296 108.800 0.390 0.000 2.700 246 G HA2 0.041 4.108 3.960 0.180 0.000 0.179 246 G HA3 0.041 4.108 3.960 0.180 0.000 0.179 246 G C 0.423 175.388 174.900 0.109 0.000 1.497 246 G CA 2.301 47.520 45.100 0.198 0.000 0.839 246 G HN 0.340 nan 8.290 nan 0.000 0.540 247 M N -2.322 117.335 119.600 0.094 0.000 2.966 247 M HA 0.428 5.016 4.480 0.180 0.000 0.194 247 M C 0.168 176.535 176.300 0.110 0.000 1.961 247 M CA 0.351 55.696 55.300 0.076 0.000 1.371 247 M CB 0.373 32.997 32.600 0.040 0.000 1.204 247 M HN 0.080 nan 8.290 nan 0.000 0.603 248 S N 0.376 116.129 115.700 0.089 0.000 2.609 248 S HA 0.356 4.934 4.470 0.180 0.000 0.250 248 S C -0.212 174.419 174.600 0.050 0.000 1.112 248 S CA -0.450 57.814 58.200 0.107 0.000 1.102 248 S CB 1.103 64.356 63.200 0.089 0.000 1.124 248 S HN 0.412 nan 8.310 nan 0.000 0.460 249 M N 3.381 123.029 119.600 0.080 0.000 2.700 249 M HA 0.225 4.812 4.480 0.180 0.000 0.249 249 M C 0.804 177.121 176.300 0.030 0.000 1.082 249 M CA 0.170 55.505 55.300 0.058 0.000 1.077 249 M CB -0.975 31.691 32.600 0.110 0.000 1.477 249 M HN 0.633 nan 8.290 nan 0.000 0.529 250 A N 2.263 125.079 122.820 -0.008 0.000 2.770 250 A HA 0.085 4.513 4.320 0.180 0.000 0.292 250 A C 0.360 177.858 177.584 -0.143 0.000 1.604 250 A CA -0.164 51.831 52.037 -0.070 0.000 1.271 250 A CB -1.179 17.755 19.000 -0.110 0.000 1.075 250 A HN 0.596 nan 8.150 nan 0.000 0.573 251 N N 2.101 120.669 118.700 -0.220 0.000 2.513 251 N HA 0.198 5.046 4.740 0.180 0.000 0.274 251 N C 1.525 176.808 175.510 -0.379 0.000 1.189 251 N CA 0.666 53.495 53.050 -0.368 0.000 0.975 251 N CB 1.264 39.358 38.487 -0.656 0.000 1.157 251 N HN 0.387 nan 8.380 nan 0.000 0.465 252 G N 2.408 111.000 108.800 -0.348 0.000 2.764 252 G HA2 -0.345 3.723 3.960 0.180 0.000 0.219 252 G HA3 -0.345 3.723 3.960 0.180 0.000 0.219 252 G C 1.200 175.937 174.900 -0.271 0.000 1.259 252 G CA 1.690 46.600 45.100 -0.317 0.000 0.793 252 G HN 0.739 nan 8.290 nan 0.000 0.633 253 A N -0.497 122.153 122.820 -0.282 0.000 2.172 253 A HA 0.033 4.461 4.320 0.180 0.000 0.216 253 A C 1.949 179.504 177.584 -0.049 0.000 1.154 253 A CA 1.567 53.503 52.037 -0.168 0.000 0.701 253 A CB -0.635 18.259 19.000 -0.176 0.000 0.789 253 A HN 0.730 nan 8.150 nan 0.000 0.465 254 H N -1.506 117.364 119.070 -0.333 0.000 2.535 254 H HA 0.201 4.859 4.556 0.171 0.000 0.273 254 H C 1.601 176.673 175.328 -0.426 0.000 0.983 254 H CA 0.482 56.147 56.048 -0.638 0.000 1.238 254 H CB 0.181 29.072 29.762 -1.451 0.000 1.412 254 H HN 0.447 nan 8.280 nan 0.000 0.562 255 I N 0.416 120.903 120.570 -0.137 0.000 2.584 255 I HA -0.087 4.191 4.170 0.180 0.000 0.255 255 I C 2.501 178.619 176.117 0.002 0.000 1.145 255 I CA 0.406 61.664 61.300 -0.069 0.000 1.462 255 I CB 0.062 38.005 38.000 -0.095 0.000 1.102 255 I HN 0.246 nan 8.210 nan 0.000 0.433 256 A N 0.776 123.605 122.820 0.015 0.000 1.897 256 A HA -0.026 4.402 4.320 0.180 0.000 0.215 256 A C 2.392 180.040 177.584 0.107 0.000 1.181 256 A CA 1.519 53.595 52.037 0.064 0.000 0.620 256 A CB -1.282 17.762 19.000 0.074 0.000 0.821 256 A HN 0.404 nan 8.150 nan 0.000 0.443 257 G N 0.083 108.957 108.800 0.123 0.000 2.446 257 G HA2 -0.213 3.855 3.960 0.180 0.000 0.217 257 G HA3 -0.213 3.855 3.960 0.180 0.000 0.217 257 G C 1.500 176.518 174.900 0.197 0.000 1.168 257 G CA 1.348 46.558 45.100 0.183 0.000 0.771 257 G HN 0.474 nan 8.290 nan 0.000 0.551 258 L N 1.431 122.770 121.223 0.193 0.000 2.046 258 L HA 0.145 4.593 4.340 0.180 0.000 0.208 258 L C 3.075 180.037 176.870 0.154 0.000 1.077 258 L CA 2.152 57.111 54.840 0.197 0.000 0.747 258 L CB -0.833 41.336 42.059 0.183 0.000 0.896 258 L HN 0.246 nan 8.230 nan 0.000 0.432 259 A N -1.216 121.673 122.820 0.116 0.000 1.940 259 A HA -0.155 4.273 4.320 0.180 0.000 0.219 259 A C 2.264 179.923 177.584 0.124 0.000 1.176 259 A CA 2.001 54.096 52.037 0.097 0.000 0.631 259 A CB -1.076 17.966 19.000 0.069 0.000 0.814 259 A HN 0.323 nan 8.150 nan 0.000 0.446 260 V N -0.159 119.841 119.914 0.143 0.000 2.237 260 V HA -0.186 4.042 4.120 0.180 0.000 0.245 260 V C 2.873 179.082 176.094 0.192 0.000 1.046 260 V CA 2.082 64.476 62.300 0.156 0.000 1.007 260 V CB -1.566 30.353 31.823 0.161 0.000 0.638 260 V HN 0.595 nan 8.190 nan 0.000 0.445 261 G N -0.148 108.783 108.800 0.218 0.000 2.446 261 G HA2 -0.240 3.828 3.960 0.180 0.000 0.217 261 G HA3 -0.240 3.828 3.960 0.180 0.000 0.217 261 G C 1.578 176.671 174.900 0.322 0.000 1.168 261 G CA 1.119 46.399 45.100 0.300 0.000 0.771 261 G HN 0.463 nan 8.290 nan 0.000 0.551 262 L N 0.653 122.017 121.223 0.234 0.000 2.187 262 L HA -0.102 4.346 4.340 0.180 0.000 0.213 262 L C 3.357 180.350 176.870 0.204 0.000 1.100 262 L CA 0.874 55.834 54.840 0.199 0.000 0.765 262 L CB -0.447 41.700 42.059 0.147 0.000 0.904 262 L HN 0.348 nan 8.230 nan 0.000 0.437 263 A N 0.251 123.189 122.820 0.196 0.000 1.832 263 A HA -0.202 4.226 4.320 0.180 0.000 0.214 263 A C 2.283 180.022 177.584 0.259 0.000 1.200 263 A CA 1.526 53.684 52.037 0.202 0.000 0.610 263 A CB -0.527 18.568 19.000 0.157 0.000 0.842 263 A HN 0.284 nan 8.150 nan 0.000 0.444 264 M N -0.315 119.447 119.600 0.269 0.000 2.202 264 M HA -0.185 4.402 4.480 0.180 0.000 0.262 264 M C 2.427 178.966 176.300 0.398 0.000 1.063 264 M CA 1.357 56.841 55.300 0.308 0.000 1.097 264 M CB -0.494 32.277 32.600 0.285 0.000 1.382 264 M HN 0.537 nan 8.290 nan 0.000 0.413 265 A N 0.194 123.222 122.820 0.346 0.000 1.855 265 A HA -0.170 4.258 4.320 0.180 0.000 0.215 265 A C 1.949 179.526 177.584 -0.012 0.000 1.191 265 A CA 1.217 53.172 52.037 -0.136 0.000 0.613 265 A CB -1.028 17.768 19.000 -0.340 0.000 0.829 265 A HN 0.470 nan 8.150 nan 0.000 0.442 266 F N 0.679 120.611 119.950 -0.030 0.000 2.192 266 F HA -0.165 4.470 4.527 0.179 0.000 0.301 266 F C 2.155 177.955 175.800 -0.001 0.000 1.079 266 F CA 1.734 59.721 58.000 -0.022 0.000 1.303 266 F CB -0.080 38.926 39.000 0.010 0.000 1.024 266 F HN 0.031 nan 8.300 nan 0.000 0.494 267 V N -0.293 119.659 119.914 0.064 0.000 2.488 267 V HA -0.201 4.027 4.120 0.180 0.000 0.246 267 V C 1.751 177.830 176.094 -0.026 0.000 1.046 267 V CA 1.927 64.233 62.300 0.011 0.000 1.053 267 V CB -0.506 31.380 31.823 0.106 0.000 0.679 267 V HN 0.205 nan 8.190 nan 0.000 0.458 268 D N 0.170 120.582 120.400 0.020 0.000 2.289 268 D HA -0.047 4.701 4.640 0.180 0.000 0.207 268 D C 2.116 178.375 176.300 -0.069 0.000 0.966 268 D CA 1.375 55.386 54.000 0.019 0.000 0.868 268 D CB -0.021 40.862 40.800 0.139 0.000 0.943 268 D HN 0.593 nan 8.370 nan 0.000 0.514 269 S N -0.368 115.243 115.700 -0.148 0.000 2.634 269 S HA 0.104 4.682 4.470 0.180 0.000 0.221 269 S C 1.387 175.849 174.600 -0.229 0.000 0.952 269 S CA -0.282 57.808 58.200 -0.184 0.000 0.930 269 S CB 0.097 63.167 63.200 -0.216 0.000 0.780 269 S HN 0.073 nan 8.310 nan 0.000 0.498 270 L N 0.850 121.935 121.223 -0.229 0.000 2.575 270 L HA 0.397 4.845 4.340 0.180 0.000 0.228 270 L C 1.925 178.712 176.870 -0.138 0.000 1.075 270 L CA 0.478 55.171 54.840 -0.245 0.000 0.867 270 L CB -0.359 41.516 42.059 -0.308 0.000 1.097 270 L HN 0.246 nan 8.230 nan 0.000 0.485 271 N N 0.803 119.446 118.700 -0.096 0.000 2.006 271 N HA -0.092 4.756 4.740 0.180 0.000 0.196 271 N C 0.959 176.433 175.510 -0.060 0.000 1.070 271 N CA 1.321 54.335 53.050 -0.060 0.000 0.859 271 N CB -0.295 38.169 38.487 -0.038 0.000 1.060 271 N HN 0.370 nan 8.380 nan 0.000 0.424 272 A N 0.000 122.785 122.820 -0.058 0.000 2.254 272 A HA 0.000 4.428 4.320 0.180 0.000 0.244 272 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 272 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486