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 1hv5_1_F DATA FIRST_RESID 101 DATA SEQUENCE MFVLSGGRWE KTDLTYRILR FPWQLVREQV RQTVAEALQV WSEVTPLTFT DATA SEQUENCE EVHEGRADIM IDFARYWHGD NLPFDGPGGI LAHAFFPKTH REGDVHFDYD DATA SEQUENCE ETWTIGDNQG TDLLQVAAHE FGHVLGLQHT TAAKALMSPF YTFRYPLSLS DATA SEQUENCE PDDRRGIQHL YG 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.231 176.300 -0.115 0.000 1.140 101 M CA 0.000 55.143 55.300 -0.261 0.000 0.988 101 M CB 0.000 32.267 32.600 -0.555 0.000 1.302 102 F N 0.257 120.270 119.950 0.105 0.000 2.168 102 F HA -0.078 4.449 4.527 0.000 0.000 0.451 102 F C -1.324 174.692 175.800 0.360 0.000 1.209 102 F CA -0.390 57.744 58.000 0.224 0.000 1.469 102 F CB -1.008 38.051 39.000 0.098 0.000 2.294 102 F HN 0.303 nan 8.300 nan 0.000 0.741 103 V N 4.945 125.156 119.914 0.495 0.000 2.604 103 V HA 0.492 4.612 4.120 0.000 0.000 0.305 103 V C -0.371 175.737 176.094 0.024 0.000 1.043 103 V CA -0.896 61.568 62.300 0.274 0.000 0.888 103 V CB 2.020 33.931 31.823 0.146 0.000 0.995 103 V HN 0.409 nan 8.190 nan 0.000 0.429 104 L N 4.640 125.634 121.223 -0.381 0.000 2.313 104 L HA 0.659 4.999 4.340 0.000 0.000 0.282 104 L C 0.149 176.782 176.870 -0.397 0.000 1.092 104 L CA 0.937 55.283 54.840 -0.823 0.000 0.831 104 L CB 0.972 42.360 42.059 -1.118 0.000 1.159 104 L HN 0.816 nan 8.230 nan 0.000 0.442 105 S N 3.352 118.853 115.700 -0.332 0.000 2.592 105 S HA 0.589 5.059 4.470 0.000 0.000 0.275 105 S C 0.306 174.781 174.600 -0.208 0.000 1.169 105 S CA -0.024 58.036 58.200 -0.233 0.000 0.958 105 S CB 0.974 64.068 63.200 -0.176 0.000 1.095 105 S HN 1.629 nan 8.310 nan 0.000 0.471 106 G N 2.492 111.174 108.800 -0.195 0.000 2.179 106 G HA2 0.074 4.034 3.960 0.000 0.000 0.257 106 G HA3 0.074 4.034 3.960 0.000 0.000 0.257 106 G C 1.519 176.326 174.900 -0.156 0.000 1.010 106 G CA 1.039 46.042 45.100 -0.162 0.000 0.736 106 G HN 2.473 nan 8.290 nan 0.000 0.513 107 G N -1.259 107.424 108.800 -0.196 0.000 2.179 107 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 107 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 107 G C 0.318 175.091 174.900 -0.212 0.000 0.977 107 G CA 1.323 46.308 45.100 -0.192 0.000 0.641 107 G HN 1.621 nan 8.290 nan 0.000 0.533 108 R N -0.754 119.617 120.500 -0.215 0.000 2.670 108 R HA 0.552 4.892 4.340 0.000 0.000 0.289 108 R C -0.771 175.415 176.300 -0.190 0.000 0.965 108 R CA -1.187 54.823 56.100 -0.150 0.000 0.899 108 R CB 0.826 31.091 30.300 -0.057 0.000 1.173 108 R HN 0.117 nan 8.270 nan 0.000 0.456 109 W N 3.752 125.030 121.300 -0.037 0.000 2.419 109 W HA 0.181 4.841 4.660 0.000 0.000 0.312 109 W C 0.111 176.654 176.519 0.039 0.000 1.323 109 W CA -0.056 57.277 57.345 -0.020 0.000 1.293 109 W CB 0.737 30.128 29.460 -0.116 0.000 1.324 109 W HN 0.292 nan 8.180 nan 0.000 0.512 110 E N 2.837 123.209 120.200 0.286 0.000 2.263 110 E HA 0.232 4.582 4.350 0.000 0.000 0.264 110 E C -0.344 176.446 176.600 0.318 0.000 0.923 110 E CA -1.259 55.285 56.400 0.239 0.000 0.802 110 E CB 1.591 31.352 29.700 0.102 0.000 1.228 110 E HN 0.388 nan 8.360 nan 0.000 0.417 111 K N -0.664 119.873 120.400 0.227 0.000 2.326 111 K HA 0.153 4.473 4.320 0.000 0.000 0.275 111 K C 0.646 177.260 176.600 0.023 0.000 1.018 111 K CA -0.021 56.330 56.287 0.106 0.000 0.962 111 K CB 0.289 32.825 32.500 0.060 0.000 0.953 111 K HN 0.484 nan 8.250 nan 0.000 0.475 112 T N -1.774 112.743 114.554 -0.061 0.000 3.054 112 T HA 0.090 4.440 4.350 0.000 0.000 0.255 112 T C -0.486 174.110 174.700 -0.174 0.000 1.035 112 T CA -0.436 61.615 62.100 -0.082 0.000 0.941 112 T CB -0.043 68.789 68.868 -0.059 0.000 1.026 112 T HN 0.594 nan 8.240 nan 0.000 0.533 113 D N 2.557 122.856 120.400 -0.169 0.000 2.453 113 D HA 0.453 5.093 4.640 0.000 0.000 0.238 113 D C -0.108 176.105 176.300 -0.145 0.000 1.088 113 D CA -0.364 53.520 54.000 -0.193 0.000 0.854 113 D CB 1.913 42.619 40.800 -0.155 0.000 1.076 113 D HN 0.416 nan 8.370 nan 0.000 0.533 114 L N 0.406 121.514 121.223 -0.193 0.000 2.332 114 L HA 0.648 4.988 4.340 0.000 0.000 0.269 114 L C 0.796 177.700 176.870 0.056 0.000 1.016 114 L CA -0.970 53.838 54.840 -0.053 0.000 0.809 114 L CB 1.441 43.492 42.059 -0.013 0.000 1.280 114 L HN 0.182 nan 8.230 nan 0.000 0.447 115 T N -1.793 112.826 114.554 0.108 0.000 2.888 115 T HA 0.682 5.032 4.350 0.000 0.000 0.284 115 T C -0.864 173.966 174.700 0.218 0.000 1.017 115 T CA -0.608 61.567 62.100 0.125 0.000 1.022 115 T CB 1.548 70.433 68.868 0.027 0.000 1.013 115 T HN 0.578 nan 8.240 nan 0.000 0.465 116 Y N -0.246 120.072 120.300 0.031 0.000 2.553 116 Y HA 0.859 5.409 4.550 0.000 0.000 0.347 116 Y C -0.676 175.206 175.900 -0.030 0.000 1.019 116 Y CA -1.679 56.425 58.100 0.006 0.000 1.032 116 Y CB 1.682 40.131 38.460 -0.019 0.000 1.284 116 Y HN 0.991 nan 8.280 nan 0.000 0.466 117 R N 2.856 123.375 120.500 0.032 0.000 2.574 117 R HA 0.687 5.027 4.340 0.000 0.000 0.288 117 R C -2.171 174.151 176.300 0.037 0.000 1.004 117 R CA -0.636 55.422 56.100 -0.070 0.000 0.895 117 R CB 1.466 31.733 30.300 -0.054 0.000 1.191 117 R HN 0.921 nan 8.270 nan 0.000 0.444 118 I N 7.005 127.566 120.570 -0.015 0.000 2.306 118 I HA 0.132 4.302 4.170 0.000 0.000 0.288 118 I C 0.953 177.027 176.117 -0.072 0.000 1.036 118 I CA -0.423 60.826 61.300 -0.084 0.000 1.221 118 I CB 1.335 39.150 38.000 -0.308 0.000 1.385 118 I HN 0.659 nan 8.210 nan 0.000 0.472 119 L N 5.347 126.575 121.223 0.010 0.000 2.007 119 L HA 0.097 4.437 4.340 0.000 0.000 0.205 119 L C 0.992 177.945 176.870 0.138 0.000 1.073 119 L CA 1.126 56.018 54.840 0.087 0.000 0.744 119 L CB -0.254 41.866 42.059 0.102 0.000 0.898 119 L HN 0.537 nan 8.230 nan 0.000 0.435 120 R N -1.092 119.481 120.500 0.121 0.000 2.750 120 R HA 0.505 4.845 4.340 0.000 0.000 0.281 120 R C -1.541 174.844 176.300 0.142 0.000 0.972 120 R CA -0.680 55.564 56.100 0.240 0.000 0.912 120 R CB 2.053 32.495 30.300 0.237 0.000 1.187 120 R HN -0.195 nan 8.270 nan 0.000 0.464 121 F N 1.911 121.882 119.950 0.035 0.000 2.483 121 F HA 0.461 4.988 4.527 0.000 0.000 0.329 121 F C -1.571 174.015 175.800 -0.356 0.000 1.064 121 F CA -2.464 55.365 58.000 -0.285 0.000 0.986 121 F CB 0.658 39.532 39.000 -0.211 0.000 1.218 121 F HN 0.296 nan 8.300 nan 0.000 0.484 122 P HA -0.112 nan 4.420 nan 0.000 0.272 122 P C 0.628 177.882 177.300 -0.076 0.000 1.230 122 P CA -0.254 62.566 63.100 -0.467 0.000 0.788 122 P CB 1.010 32.270 31.700 -0.733 0.000 0.949 123 W N 2.475 123.594 121.300 -0.301 0.000 2.333 123 W HA -0.182 4.478 4.660 0.000 0.000 0.316 123 W C 1.458 177.931 176.519 -0.077 0.000 1.215 123 W CA 1.727 58.999 57.345 -0.121 0.000 1.278 123 W CB -0.179 29.174 29.460 -0.178 0.000 1.154 123 W HN 0.364 nan 8.180 nan 0.000 0.486 124 Q N 0.427 120.168 119.800 -0.098 0.000 2.403 124 Q HA 0.139 4.479 4.340 0.000 0.000 0.203 124 Q C 0.441 176.347 176.000 -0.158 0.000 0.932 124 Q CA 0.642 56.344 55.803 -0.169 0.000 0.945 124 Q CB -0.400 28.347 28.738 0.015 0.000 1.045 124 Q HN 0.327 nan 8.270 nan 0.000 0.511 125 L N 1.091 122.223 121.223 -0.151 0.000 2.341 125 L HA 0.466 4.806 4.340 0.000 0.000 0.267 125 L C -0.014 176.764 176.870 -0.152 0.000 1.009 125 L CA -1.535 53.235 54.840 -0.116 0.000 0.819 125 L CB 2.163 44.180 42.059 -0.070 0.000 1.323 125 L HN -0.134 nan 8.230 nan 0.000 0.425 126 V N -0.781 119.054 119.914 -0.131 0.000 2.834 126 V HA 0.330 4.450 4.120 0.000 0.000 0.301 126 V C 1.274 177.282 176.094 -0.142 0.000 1.066 126 V CA -0.407 61.797 62.300 -0.161 0.000 1.052 126 V CB 0.864 32.606 31.823 -0.135 0.000 1.021 126 V HN 0.724 nan 8.190 nan 0.000 0.480 127 R N 0.516 120.856 120.500 -0.267 0.000 2.119 127 R HA -0.205 4.135 4.340 0.000 0.000 0.246 127 R C 2.101 178.376 176.300 -0.042 0.000 1.146 127 R CA 2.131 58.025 56.100 -0.343 0.000 0.962 127 R CB -0.294 29.568 30.300 -0.731 0.000 0.863 127 R HN 0.947 nan 8.270 nan 0.000 0.442 128 E N 1.107 121.273 120.200 -0.057 0.000 2.110 128 E HA -0.195 4.155 4.350 0.000 0.000 0.193 128 E C 1.862 178.487 176.600 0.042 0.000 0.988 128 E CA 1.555 57.961 56.400 0.009 0.000 0.804 128 E CB -0.013 29.677 29.700 -0.016 0.000 0.745 128 E HN 0.348 nan 8.360 nan 0.000 0.458 129 Q N -0.614 119.197 119.800 0.018 0.000 2.079 129 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 129 Q C 2.254 178.287 176.000 0.055 0.000 0.974 129 Q CA 1.650 57.469 55.803 0.027 0.000 0.840 129 Q CB 0.040 28.777 28.738 -0.001 0.000 0.898 129 Q HN 0.222 nan 8.270 nan 0.000 0.430 130 V N 0.932 120.894 119.914 0.080 0.000 2.307 130 V HA -0.259 3.861 4.120 0.000 0.000 0.245 130 V C 2.166 178.346 176.094 0.143 0.000 1.045 130 V CA 1.775 64.132 62.300 0.096 0.000 1.024 130 V CB -0.587 31.353 31.823 0.195 0.000 0.651 130 V HN 0.294 nan 8.190 nan 0.000 0.449 131 R N -0.213 120.416 120.500 0.215 0.000 2.091 131 R HA -0.195 4.145 4.340 0.000 0.000 0.238 131 R C 2.444 178.850 176.300 0.176 0.000 1.136 131 R CA 1.721 57.957 56.100 0.227 0.000 0.959 131 R CB -0.365 30.076 30.300 0.235 0.000 0.856 131 R HN 0.595 nan 8.270 nan 0.000 0.437 132 Q N -0.509 119.368 119.800 0.128 0.000 2.119 132 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 132 Q C 1.917 177.972 176.000 0.090 0.000 0.972 132 Q CA 1.687 57.551 55.803 0.101 0.000 0.847 132 Q CB 0.097 28.881 28.738 0.076 0.000 0.903 132 Q HN 0.328 nan 8.270 nan 0.000 0.433 133 T N 0.246 114.850 114.554 0.083 0.000 2.812 133 T HA -0.075 4.275 4.350 0.000 0.000 0.264 133 T C 1.981 176.733 174.700 0.087 0.000 1.042 133 T CA 0.911 63.054 62.100 0.072 0.000 1.140 133 T CB -0.103 68.795 68.868 0.050 0.000 0.870 133 T HN 0.031 nan 8.240 nan 0.000 0.445 134 V N 1.738 121.717 119.914 0.107 0.000 2.407 134 V HA -0.173 3.947 4.120 0.000 0.000 0.248 134 V C 2.825 178.966 176.094 0.077 0.000 1.055 134 V CA 1.745 64.147 62.300 0.170 0.000 1.049 134 V CB -1.066 30.881 31.823 0.205 0.000 0.662 134 V HN 0.521 nan 8.190 nan 0.000 0.455 135 A N -0.523 122.336 122.820 0.065 0.000 1.898 135 A HA -0.238 4.082 4.320 0.000 0.000 0.216 135 A C 2.291 179.880 177.584 0.008 0.000 1.181 135 A CA 1.751 53.801 52.037 0.022 0.000 0.620 135 A CB -0.462 18.614 19.000 0.127 0.000 0.819 135 A HN 0.618 nan 8.150 nan 0.000 0.442 136 E N -0.084 120.141 120.200 0.041 0.000 2.150 136 E HA -0.084 4.266 4.350 0.000 0.000 0.193 136 E C 2.001 178.607 176.600 0.009 0.000 0.985 136 E CA 0.889 57.303 56.400 0.023 0.000 0.814 136 E CB -0.197 29.524 29.700 0.035 0.000 0.752 136 E HN 0.541 nan 8.360 nan 0.000 0.466 137 A N 0.822 123.682 122.820 0.068 0.000 1.897 137 A HA -0.098 4.222 4.320 0.000 0.000 0.215 137 A C 2.035 179.699 177.584 0.135 0.000 1.181 137 A CA 0.684 52.806 52.037 0.142 0.000 0.620 137 A CB -0.379 18.803 19.000 0.304 0.000 0.821 137 A HN 0.275 nan 8.150 nan 0.000 0.443 138 L N 0.053 121.245 121.223 -0.052 0.000 2.083 138 L HA -0.182 4.158 4.340 0.000 0.000 0.209 138 L C 2.545 179.330 176.870 -0.140 0.000 1.083 138 L CA 2.080 56.668 54.840 -0.420 0.000 0.752 138 L CB -1.342 40.123 42.059 -0.989 0.000 0.899 138 L HN 0.608 nan 8.230 nan 0.000 0.433 139 Q N -0.691 119.071 119.800 -0.063 0.000 2.226 139 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 139 Q C 2.221 178.178 176.000 -0.072 0.000 0.975 139 Q CA 1.600 57.402 55.803 -0.002 0.000 0.866 139 Q CB 0.084 28.821 28.738 -0.001 0.000 0.915 139 Q HN 0.453 nan 8.270 nan 0.000 0.440 140 V N -1.703 118.085 119.914 -0.210 0.000 2.759 140 V HA -0.158 3.962 4.120 0.000 0.000 0.256 140 V C 1.087 176.897 176.094 -0.474 0.000 1.080 140 V CA 1.368 63.434 62.300 -0.390 0.000 1.101 140 V CB -0.594 30.887 31.823 -0.570 0.000 0.698 140 V HN 0.465 nan 8.190 nan 0.000 0.477 141 W N 1.077 122.369 121.300 -0.014 0.000 2.525 141 W HA 0.090 4.750 4.660 0.000 0.000 0.288 141 W C 2.957 179.490 176.519 0.023 0.000 1.200 141 W CA 1.044 58.382 57.345 -0.012 0.000 1.349 141 W CB -0.487 28.963 29.460 -0.017 0.000 1.102 141 W HN 0.331 nan 8.180 nan 0.000 0.558 142 S N 0.318 116.210 115.700 0.320 0.000 2.500 142 S HA -0.154 4.316 4.470 0.000 0.000 0.239 142 S C 1.230 175.884 174.600 0.090 0.000 0.989 142 S CA 1.251 59.595 58.200 0.239 0.000 0.951 142 S CB -0.452 62.927 63.200 0.298 0.000 0.759 142 S HN 0.387 nan 8.310 nan 0.000 0.523 143 E N 0.659 120.886 120.200 0.046 0.000 2.371 143 E HA 0.024 4.374 4.350 0.000 0.000 0.194 143 E C 1.553 178.149 176.600 -0.006 0.000 1.012 143 E CA 0.938 57.337 56.400 -0.002 0.000 0.860 143 E CB 0.245 29.919 29.700 -0.044 0.000 0.811 143 E HN 0.683 nan 8.360 nan 0.000 0.502 144 V N -2.074 117.845 119.914 0.010 0.000 3.477 144 V HA 0.206 4.326 4.120 0.000 0.000 0.297 144 V C 0.498 176.577 176.094 -0.025 0.000 1.433 144 V CA 0.137 62.442 62.300 0.008 0.000 1.052 144 V CB 0.175 32.017 31.823 0.032 0.000 0.895 144 V HN 0.077 nan 8.190 nan 0.000 0.438 145 T N -2.979 111.545 114.554 -0.051 0.000 2.864 145 T HA 0.618 4.968 4.350 0.000 0.000 0.289 145 T C -2.220 172.442 174.700 -0.064 0.000 1.082 145 T CA -1.036 60.962 62.100 -0.169 0.000 1.009 145 T CB 1.828 70.447 68.868 -0.415 0.000 1.234 145 T HN 0.034 nan 8.240 nan 0.000 0.526 146 P HA 0.245 nan 4.420 nan 0.000 0.245 146 P C 0.558 177.823 177.300 -0.059 0.000 1.203 146 P CA -0.116 62.975 63.100 -0.014 0.000 0.792 146 P CB 0.069 31.791 31.700 0.036 0.000 0.997 147 L N 0.009 121.177 121.223 -0.092 0.000 2.483 147 L HA 0.113 4.453 4.340 0.000 0.000 0.277 147 L C 0.621 177.271 176.870 -0.367 0.000 1.248 147 L CA 0.784 55.481 54.840 -0.238 0.000 0.825 147 L CB -0.405 41.509 42.059 -0.243 0.000 1.096 147 L HN -0.086 nan 8.230 nan 0.000 0.512 148 T N 0.622 114.776 114.554 -0.666 0.000 2.916 148 T HA 0.629 4.979 4.350 0.000 0.000 0.305 148 T C -1.073 173.062 174.700 -0.942 0.000 1.119 148 T CA -0.440 61.320 62.100 -0.567 0.000 1.008 148 T CB 1.351 70.064 68.868 -0.257 0.000 1.129 148 T HN 0.150 nan 8.240 nan 0.000 0.480 149 F N 1.026 120.991 119.950 0.026 0.000 2.540 149 F HA 0.657 5.184 4.527 0.000 0.000 0.317 149 F C 0.457 176.378 175.800 0.202 0.000 1.104 149 F CA -0.706 57.350 58.000 0.094 0.000 0.913 149 F CB 2.463 41.433 39.000 -0.050 0.000 1.170 149 F HN 0.329 nan 8.300 nan 0.000 0.450 150 T N 1.440 116.222 114.554 0.381 0.000 2.928 150 T HA 0.235 4.585 4.350 0.000 0.000 0.296 150 T C -0.922 173.702 174.700 -0.127 0.000 1.000 150 T CA -0.808 61.386 62.100 0.158 0.000 0.989 150 T CB 1.728 70.624 68.868 0.046 0.000 1.005 150 T HN 0.632 nan 8.240 nan 0.000 0.442 151 E N 2.538 122.508 120.200 -0.383 0.000 2.331 151 E HA 0.514 4.864 4.350 0.000 0.000 0.272 151 E C -0.263 176.028 176.600 -0.514 0.000 1.036 151 E CA -0.692 55.182 56.400 -0.876 0.000 0.864 151 E CB 0.755 30.011 29.700 -0.740 0.000 1.035 151 E HN 0.491 nan 8.360 nan 0.000 0.408 152 V N 2.072 121.638 119.914 -0.581 0.000 3.074 152 V HA 0.473 4.593 4.120 0.000 0.000 0.314 152 V C -0.834 174.921 176.094 -0.565 0.000 1.117 152 V CA -0.562 61.516 62.300 -0.369 0.000 1.014 152 V CB 1.806 33.533 31.823 -0.160 0.000 1.057 152 V HN 0.871 nan 8.190 nan 0.000 0.438 153 H N 1.910 120.962 119.070 -0.030 0.000 2.567 153 H HA 0.552 5.108 4.556 0.000 0.000 0.267 153 H C -0.010 175.330 175.328 0.020 0.000 1.148 153 H CA 0.234 56.286 56.048 0.006 0.000 1.031 153 H CB 0.337 30.109 29.762 0.016 0.000 1.691 153 H HN 0.897 nan 8.280 nan 0.000 0.588 154 E N -0.669 119.576 120.200 0.074 0.000 2.417 154 E HA 0.426 4.776 4.350 0.000 0.000 0.280 154 E C 0.149 176.769 176.600 0.034 0.000 1.112 154 E CA -0.638 55.800 56.400 0.062 0.000 0.863 154 E CB 0.803 30.544 29.700 0.067 0.000 1.346 154 E HN 0.266 nan 8.360 nan 0.000 0.443 155 G N 0.887 109.706 108.800 0.033 0.000 2.752 155 G HA2 -0.254 3.706 3.960 0.000 0.000 0.234 155 G HA3 -0.254 3.706 3.960 0.000 0.000 0.234 155 G C -0.812 174.096 174.900 0.013 0.000 1.367 155 G CA -0.002 45.112 45.100 0.024 0.000 0.879 155 G HN 0.626 nan 8.290 nan 0.000 0.563 156 R N 0.035 120.541 120.500 0.010 0.000 2.346 156 R HA 0.655 4.995 4.340 0.000 0.000 0.311 156 R C 0.633 176.940 176.300 0.012 0.000 0.983 156 R CA 0.053 56.153 56.100 0.001 0.000 0.880 156 R CB 1.533 31.826 30.300 -0.012 0.000 1.100 156 R HN 1.004 nan 8.270 nan 0.000 0.453 157 A N 1.380 124.209 122.820 0.016 0.000 2.263 157 A HA 0.245 4.565 4.320 0.000 0.000 0.318 157 A C 0.223 177.841 177.584 0.055 0.000 1.111 157 A CA -0.659 51.398 52.037 0.032 0.000 0.901 157 A CB 0.593 19.611 19.000 0.031 0.000 1.280 157 A HN 0.712 nan 8.150 nan 0.000 0.503 158 D N -0.496 119.952 120.400 0.080 0.000 2.224 158 D HA 0.028 4.668 4.640 0.000 0.000 0.205 158 D C 0.059 176.419 176.300 0.100 0.000 0.965 158 D CA 1.569 55.624 54.000 0.091 0.000 0.852 158 D CB 0.024 40.885 40.800 0.102 0.000 0.947 158 D HN 0.424 nan 8.370 nan 0.000 0.494 159 I N 1.297 121.937 120.570 0.117 0.000 2.439 159 I HA 0.161 4.331 4.170 0.000 0.000 0.285 159 I C -0.475 175.701 176.117 0.098 0.000 1.021 159 I CA -0.427 60.931 61.300 0.097 0.000 1.091 159 I CB 1.873 39.932 38.000 0.098 0.000 1.242 159 I HN -0.343 nan 8.210 nan 0.000 0.439 160 M N 7.482 127.105 119.600 0.038 0.000 2.047 160 M HA 0.488 4.968 4.480 0.000 0.000 0.342 160 M C -0.518 175.826 176.300 0.073 0.000 1.058 160 M CA -0.339 54.993 55.300 0.052 0.000 0.991 160 M CB 1.110 33.721 32.600 0.018 0.000 1.474 160 M HN 0.396 nan 8.290 nan 0.000 0.419 161 I N 2.468 123.124 120.570 0.143 0.000 2.353 161 I HA 0.340 4.510 4.170 0.000 0.000 0.293 161 I C -0.203 176.034 176.117 0.200 0.000 0.992 161 I CA -0.134 61.280 61.300 0.190 0.000 1.268 161 I CB 1.332 39.497 38.000 0.275 0.000 1.387 161 I HN 0.532 nan 8.210 nan 0.000 0.478 162 D N 4.851 125.399 120.400 0.245 0.000 2.602 162 D HA 0.509 5.149 4.640 0.000 0.000 0.236 162 D C -1.596 174.785 176.300 0.136 0.000 1.209 162 D CA -0.368 53.767 54.000 0.226 0.000 0.831 162 D CB 1.718 42.617 40.800 0.164 0.000 1.478 162 D HN 0.160 nan 8.370 nan 0.000 0.438 163 F N 1.173 121.199 119.950 0.127 0.000 2.449 163 F HA 0.782 5.309 4.527 0.000 0.000 0.342 163 F C 0.441 176.316 175.800 0.126 0.000 1.127 163 F CA -0.249 57.850 58.000 0.166 0.000 0.975 163 F CB 1.952 41.067 39.000 0.190 0.000 1.146 163 F HN 0.441 nan 8.300 nan 0.000 0.444 164 A N 4.256 127.187 122.820 0.185 0.000 2.557 164 A HA 0.887 5.207 4.320 0.000 0.000 0.292 164 A C -0.998 176.615 177.584 0.047 0.000 1.139 164 A CA -1.058 51.001 52.037 0.038 0.000 0.665 164 A CB 1.818 20.748 19.000 -0.115 0.000 1.285 164 A HN 0.693 nan 8.150 nan 0.000 0.433 165 R N -1.056 119.474 120.500 0.050 0.000 3.055 165 R HA 0.502 4.842 4.340 0.000 0.000 0.231 165 R C -0.987 175.422 176.300 0.181 0.000 1.443 165 R CA -0.800 55.345 56.100 0.074 0.000 1.063 165 R CB 0.016 30.404 30.300 0.147 0.000 1.514 165 R HN 0.650 nan 8.270 nan 0.000 0.510 166 Y N 0.358 120.790 120.300 0.219 0.000 2.981 166 Y HA -0.241 4.309 4.550 0.000 0.000 0.359 166 Y C -0.084 175.988 175.900 0.287 0.000 1.271 166 Y CA 1.067 59.259 58.100 0.154 0.000 1.617 166 Y CB -0.467 38.097 38.460 0.173 0.000 1.154 166 Y HN 0.533 nan 8.280 nan 0.000 0.570 167 W N 4.328 125.908 121.300 0.467 0.000 3.422 167 W HA -0.179 4.481 4.660 0.000 0.000 0.444 167 W C -0.060 176.657 176.519 0.329 0.000 1.806 167 W CA 0.352 57.881 57.345 0.307 0.000 0.533 167 W CB -1.216 28.352 29.460 0.180 0.000 2.872 167 W HN 0.715 nan 8.180 nan 0.000 0.563 168 H N 1.745 120.967 119.070 0.254 0.000 2.624 168 H HA 0.524 5.080 4.556 0.000 0.000 0.233 168 H C 1.145 176.550 175.328 0.129 0.000 1.376 168 H CA -0.810 55.337 56.048 0.165 0.000 1.137 168 H CB 0.593 30.401 29.762 0.077 0.000 1.867 168 H HN 0.898 nan 8.280 nan 0.000 0.547 169 G N 1.246 110.083 108.800 0.062 0.000 2.184 169 G HA2 -0.247 3.713 3.960 0.000 0.000 0.206 169 G HA3 -0.247 3.713 3.960 0.000 0.000 0.206 169 G C -0.355 174.544 174.900 -0.002 0.000 0.995 169 G CA 0.166 45.293 45.100 0.044 0.000 0.651 169 G HN 0.788 nan 8.290 nan 0.000 0.511 170 D N -1.128 119.202 120.400 -0.118 0.000 2.732 170 D HA 0.426 5.066 4.640 0.000 0.000 0.292 170 D C 0.391 176.640 176.300 -0.086 0.000 1.135 170 D CA -0.862 53.045 54.000 -0.155 0.000 1.071 170 D CB -0.160 40.456 40.800 -0.308 0.000 1.457 170 D HN -0.123 nan 8.370 nan 0.000 0.547 171 N N -0.694 117.905 118.700 -0.169 0.000 2.313 171 N HA 0.120 4.860 4.740 0.000 0.000 0.207 171 N C -0.314 175.043 175.510 -0.254 0.000 1.141 171 N CA 0.012 53.027 53.050 -0.058 0.000 0.830 171 N CB 0.375 38.821 38.487 -0.069 0.000 1.008 171 N HN 0.192 nan 8.380 nan 0.000 0.481 172 L N 2.746 123.707 121.223 -0.437 0.000 2.599 172 L HA 0.350 4.690 4.340 0.000 0.000 0.241 172 L C -2.194 174.383 176.870 -0.487 0.000 1.207 172 L CA -2.253 52.297 54.840 -0.482 0.000 0.987 172 L CB 0.813 42.431 42.059 -0.735 0.000 1.318 172 L HN -0.101 nan 8.230 nan 0.000 0.458 173 P HA 0.078 nan 4.420 nan 0.000 0.271 173 P C -0.228 176.857 177.300 -0.359 0.000 1.216 173 P CA -0.139 62.467 63.100 -0.824 0.000 0.776 173 P CB 0.730 31.359 31.700 -1.785 0.000 0.881 174 F N 2.009 121.905 119.950 -0.090 0.000 2.375 174 F HA 0.139 4.666 4.527 0.000 0.000 0.313 174 F C 1.603 177.246 175.800 -0.263 0.000 1.176 174 F CA 0.054 57.946 58.000 -0.180 0.000 1.142 174 F CB 0.277 39.106 39.000 -0.284 0.000 1.275 174 F HN 0.329 nan 8.300 nan 0.000 0.544 175 D N -0.811 119.583 120.400 -0.010 0.000 2.538 175 D HA 0.363 5.003 4.640 0.000 0.000 0.231 175 D C 0.712 176.952 176.300 -0.100 0.000 1.229 175 D CA 0.255 54.263 54.000 0.014 0.000 0.828 175 D CB -0.043 40.814 40.800 0.094 0.000 1.035 175 D HN 0.754 nan 8.370 nan 0.000 0.495 176 G N 1.023 109.495 108.800 -0.547 0.000 2.741 176 G HA2 -0.200 3.760 3.960 0.000 0.000 0.222 176 G HA3 -0.200 3.760 3.960 0.000 0.000 0.222 176 G C -2.607 172.204 174.900 -0.149 0.000 1.364 176 G CA -0.859 44.084 45.100 -0.263 0.000 0.866 176 G HN 0.229 nan 8.290 nan 0.000 0.555 177 P HA 0.361 nan 4.420 nan 0.000 0.261 177 P C 1.048 178.281 177.300 -0.112 0.000 1.173 177 P CA 2.292 65.320 63.100 -0.120 0.000 0.760 177 P CB 0.234 31.888 31.700 -0.076 0.000 0.783 178 G N 2.245 110.945 108.800 -0.166 0.000 2.645 178 G HA2 0.171 4.131 3.960 0.000 0.000 0.246 178 G HA3 0.171 4.131 3.960 0.000 0.000 0.246 178 G C 0.463 175.310 174.900 -0.088 0.000 1.322 178 G CA 0.076 45.099 45.100 -0.128 0.000 0.898 178 G HN 1.010 nan 8.290 nan 0.000 0.573 179 G N -1.031 107.750 108.800 -0.033 0.000 2.561 179 G HA2 -0.034 3.926 3.960 0.000 0.000 0.289 179 G HA3 -0.034 3.926 3.960 0.000 0.000 0.289 179 G C 0.437 175.340 174.900 0.004 0.000 1.169 179 G CA 0.619 45.725 45.100 0.010 0.000 0.980 179 G HN 1.813 nan 8.290 nan 0.000 0.550 180 I N 2.549 123.140 120.570 0.034 0.000 2.556 180 I HA 0.220 4.390 4.170 0.000 0.000 0.284 180 I C 1.741 177.834 176.117 -0.039 0.000 1.114 180 I CA 0.283 61.622 61.300 0.065 0.000 1.418 180 I CB 0.661 38.780 38.000 0.198 0.000 1.394 180 I HN 0.484 nan 8.210 nan 0.000 0.552 181 L N 4.991 126.180 121.223 -0.057 0.000 2.515 181 L HA 0.434 4.774 4.340 0.000 0.000 0.223 181 L C 0.764 177.580 176.870 -0.091 0.000 1.079 181 L CA 0.202 54.969 54.840 -0.122 0.000 0.857 181 L CB -0.093 41.905 42.059 -0.102 0.000 1.050 181 L HN 0.781 nan 8.230 nan 0.000 0.476 182 A N -0.553 122.237 122.820 -0.050 0.000 2.456 182 A HA 0.615 4.935 4.320 0.000 0.000 0.294 182 A C -1.575 176.012 177.584 0.005 0.000 1.057 182 A CA -0.531 51.413 52.037 -0.155 0.000 0.623 182 A CB 0.870 19.652 19.000 -0.365 0.000 1.338 182 A HN 0.347 nan 8.150 nan 0.000 0.464 183 H N -1.790 117.277 119.070 -0.004 0.000 3.005 183 H HA 0.747 5.303 4.556 0.000 0.000 0.311 183 H C -0.873 174.317 175.328 -0.231 0.000 1.366 183 H CA -0.530 55.471 56.048 -0.079 0.000 1.210 183 H CB 1.131 30.886 29.762 -0.012 0.000 1.894 183 H HN 1.823 nan 8.280 nan 0.000 0.520 184 A N 2.000 124.752 122.820 -0.113 0.000 2.386 184 A HA 0.745 5.065 4.320 0.000 0.000 0.311 184 A C -1.317 176.028 177.584 -0.400 0.000 1.068 184 A CA -0.556 51.279 52.037 -0.336 0.000 0.743 184 A CB 1.335 20.132 19.000 -0.339 0.000 1.258 184 A HN 0.651 nan 8.150 nan 0.000 0.429 185 F N -1.043 118.525 119.950 -0.636 0.000 2.745 185 F HA 0.829 5.356 4.527 0.000 0.000 0.316 185 F C -1.867 173.489 175.800 -0.741 0.000 1.155 185 F CA -1.948 55.641 58.000 -0.685 0.000 0.937 185 F CB 1.072 39.813 39.000 -0.431 0.000 1.361 185 F HN 0.305 nan 8.300 nan 0.000 0.472 186 F N 2.806 122.852 119.950 0.161 0.000 2.325 186 F HA 0.492 5.019 4.527 0.000 0.000 0.369 186 F C -2.246 173.688 175.800 0.222 0.000 1.095 186 F CA -2.020 56.018 58.000 0.064 0.000 1.082 186 F CB 0.831 39.848 39.000 0.028 0.000 1.289 186 F HN 0.198 nan 8.300 nan 0.000 0.462 187 P HA 0.079 nan 4.420 nan 0.000 0.269 187 P C -0.036 177.403 177.300 0.231 0.000 1.209 187 P CA -0.245 63.087 63.100 0.387 0.000 0.776 187 P CB 1.481 33.429 31.700 0.414 0.000 0.876 188 K N 0.545 121.034 120.400 0.149 0.000 2.186 188 K HA -0.022 4.298 4.320 0.000 0.000 0.202 188 K C 1.546 178.148 176.600 0.002 0.000 1.052 188 K CA 1.584 57.912 56.287 0.069 0.000 0.965 188 K CB -0.370 32.152 32.500 0.037 0.000 0.746 188 K HN 0.599 nan 8.250 nan 0.000 0.457 189 T N -0.658 113.860 114.554 -0.059 0.000 3.272 189 T HA 0.048 4.398 4.350 0.000 0.000 0.250 189 T C -0.027 174.292 174.700 -0.635 0.000 1.082 189 T CA -0.177 61.750 62.100 -0.288 0.000 0.968 189 T CB -0.204 68.468 68.868 -0.327 0.000 1.015 189 T HN 0.052 nan 8.240 nan 0.000 0.563 190 H N 1.078 120.190 119.070 0.071 0.000 3.112 190 H HA 0.275 4.831 4.556 0.000 0.000 0.347 190 H C -0.786 174.581 175.328 0.064 0.000 1.188 190 H CA -0.942 55.144 56.048 0.063 0.000 1.240 190 H CB 1.288 31.090 29.762 0.067 0.000 1.920 190 H HN 0.336 nan 8.280 nan 0.000 0.535 191 R N 1.734 122.340 120.500 0.176 0.000 2.593 191 R HA 0.350 4.690 4.340 0.000 0.000 0.282 191 R C -0.509 175.862 176.300 0.119 0.000 1.300 191 R CA -0.390 55.781 56.100 0.118 0.000 1.221 191 R CB 0.176 30.521 30.300 0.075 0.000 1.157 191 R HN 0.760 nan 8.270 nan 0.000 0.555 192 E N 0.643 120.924 120.200 0.135 0.000 2.396 192 E HA 0.372 4.722 4.350 0.000 0.000 0.280 192 E C -1.341 175.331 176.600 0.119 0.000 1.065 192 E CA -1.308 55.155 56.400 0.105 0.000 0.831 192 E CB 1.050 30.785 29.700 0.058 0.000 1.272 192 E HN 0.389 nan 8.360 nan 0.000 0.443 193 G N 1.184 110.037 108.800 0.088 0.000 2.335 193 G HA2 0.453 4.413 3.960 0.000 0.000 0.316 193 G HA3 0.453 4.413 3.960 0.000 0.000 0.316 193 G C -1.060 173.698 174.900 -0.237 0.000 1.129 193 G CA -0.445 44.643 45.100 -0.021 0.000 0.899 193 G HN 0.379 nan 8.290 nan 0.000 0.448 194 D N 0.751 120.810 120.400 -0.569 0.000 2.198 194 D HA 0.452 5.092 4.640 0.000 0.000 0.245 194 D C -0.371 175.487 176.300 -0.736 0.000 1.079 194 D CA -0.073 53.521 54.000 -0.677 0.000 0.854 194 D CB 2.219 42.353 40.800 -1.109 0.000 1.148 194 D HN 0.091 nan 8.370 nan 0.000 0.456 195 V N 3.390 123.014 119.914 -0.484 0.000 2.409 195 V HA 0.277 4.397 4.120 0.000 0.000 0.290 195 V C -0.601 175.250 176.094 -0.405 0.000 1.017 195 V CA -0.675 61.352 62.300 -0.454 0.000 0.841 195 V CB 1.069 32.747 31.823 -0.242 0.000 1.003 195 V HN 0.518 nan 8.190 nan 0.000 0.426 196 H N 4.425 123.313 119.070 -0.304 0.000 2.466 196 H HA 0.608 5.164 4.556 0.000 0.000 0.338 196 H C -1.223 173.756 175.328 -0.582 0.000 1.091 196 H CA -0.611 55.285 56.048 -0.253 0.000 1.207 196 H CB 1.762 31.619 29.762 0.159 0.000 1.466 196 H HN 0.503 nan 8.280 nan 0.000 0.493 197 F N 1.108 120.783 119.950 -0.458 0.000 2.443 197 F HA 0.090 4.617 4.527 0.000 0.000 0.335 197 F C 0.548 175.942 175.800 -0.677 0.000 1.104 197 F CA -0.910 56.623 58.000 -0.778 0.000 1.013 197 F CB 1.150 39.028 39.000 -1.872 0.000 1.136 197 F HN 0.531 nan 8.300 nan 0.000 0.470 198 D N 2.405 122.358 120.400 -0.744 0.000 2.382 198 D HA -0.103 4.537 4.640 0.000 0.000 0.259 198 D C 0.806 177.140 176.300 0.055 0.000 1.224 198 D CA 0.373 53.759 54.000 -1.023 0.000 0.894 198 D CB 0.283 40.388 40.800 -1.159 0.000 1.127 198 D HN 0.610 nan 8.370 nan 0.000 0.487 199 Y N 3.466 123.786 120.300 0.035 0.000 2.315 199 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 199 Y C 1.278 177.286 175.900 0.182 0.000 1.154 199 Y CA 1.387 59.667 58.100 0.300 0.000 1.229 199 Y CB 0.385 38.966 38.460 0.203 0.000 0.980 199 Y HN 0.379 nan 8.280 nan 0.000 0.540 200 D N 0.291 120.730 120.400 0.065 0.000 2.363 200 D HA -0.058 4.582 4.640 0.000 0.000 0.226 200 D C 0.380 176.552 176.300 -0.213 0.000 1.020 200 D CA 0.544 54.502 54.000 -0.068 0.000 0.892 200 D CB -0.091 40.648 40.800 -0.102 0.000 0.900 200 D HN 0.384 nan 8.370 nan 0.000 0.531 201 E N 0.180 120.173 120.200 -0.345 0.000 2.374 201 E HA 0.143 4.493 4.350 0.000 0.000 0.260 201 E C 0.113 176.309 176.600 -0.673 0.000 1.101 201 E CA 0.078 56.076 56.400 -0.669 0.000 0.907 201 E CB 0.482 29.414 29.700 -1.280 0.000 1.014 201 E HN -0.171 nan 8.360 nan 0.000 0.427 202 T N 2.270 116.489 114.554 -0.557 0.000 3.162 202 T HA 0.153 4.503 4.350 0.000 0.000 0.316 202 T C -0.247 174.233 174.700 -0.368 0.000 1.182 202 T CA -0.410 61.491 62.100 -0.331 0.000 1.015 202 T CB -0.528 68.224 68.868 -0.194 0.000 1.089 202 T HN 0.200 nan 8.240 nan 0.000 0.646 203 W N 2.893 124.143 121.300 -0.083 0.000 2.223 203 W HA 0.346 5.006 4.660 0.000 0.000 0.334 203 W C 1.245 177.730 176.519 -0.057 0.000 1.334 203 W CA -0.246 57.057 57.345 -0.069 0.000 1.246 203 W CB 0.395 29.811 29.460 -0.074 0.000 1.184 203 W HN 0.514 nan 8.180 nan 0.000 0.563 204 T N -0.000 114.689 114.554 0.225 0.000 2.812 204 T HA 0.766 5.116 4.350 0.000 0.000 0.294 204 T C -1.122 173.680 174.700 0.171 0.000 1.159 204 T CA -1.021 61.159 62.100 0.134 0.000 1.008 204 T CB 1.388 70.293 68.868 0.062 0.000 1.289 204 T HN 0.273 nan 8.240 nan 0.000 0.514 205 I N 1.147 121.794 120.570 0.127 0.000 2.468 205 I HA 0.548 4.718 4.170 0.000 0.000 0.284 205 I C 1.116 177.319 176.117 0.143 0.000 1.038 205 I CA -0.518 60.866 61.300 0.141 0.000 1.083 205 I CB 1.439 39.494 38.000 0.092 0.000 1.223 205 I HN 1.214 nan 8.210 nan 0.000 0.443 206 G N 3.769 112.703 108.800 0.224 0.000 2.168 206 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 206 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 206 G C -0.332 174.716 174.900 0.246 0.000 0.997 206 G CA 0.488 45.704 45.100 0.193 0.000 0.708 206 G HN 0.695 nan 8.290 nan 0.000 0.520 207 D N -0.712 119.817 120.400 0.216 0.000 2.649 207 D HA 0.477 5.117 4.640 0.000 0.000 0.249 207 D C 1.242 177.315 176.300 -0.379 0.000 1.112 207 D CA -0.377 53.582 54.000 -0.070 0.000 0.850 207 D CB 0.651 41.420 40.800 -0.052 0.000 1.399 207 D HN 0.008 nan 8.370 nan 0.000 0.503 208 N N 2.736 120.916 118.700 -0.868 0.000 2.467 208 N HA -0.112 4.628 4.740 0.000 0.000 0.184 208 N C 0.677 175.973 175.510 -0.357 0.000 1.106 208 N CA 0.309 52.815 53.050 -0.907 0.000 0.892 208 N CB -0.051 37.794 38.487 -1.069 0.000 0.969 208 N HN 0.313 nan 8.380 nan 0.000 0.454 209 Q N 0.561 120.212 119.800 -0.250 0.000 2.516 209 Q HA 0.379 4.719 4.340 0.000 0.000 0.245 209 Q C 0.138 176.061 176.000 -0.127 0.000 0.958 209 Q CA 0.090 55.800 55.803 -0.154 0.000 0.959 209 Q CB -0.816 27.851 28.738 -0.118 0.000 1.403 209 Q HN 0.519 nan 8.270 nan 0.000 0.405 210 G N -1.531 107.189 108.800 -0.133 0.000 2.591 210 G HA2 0.068 4.028 3.960 0.000 0.000 0.104 210 G HA3 0.068 4.028 3.960 0.000 0.000 0.104 210 G C -1.127 173.669 174.900 -0.173 0.000 1.097 210 G CA -0.274 44.731 45.100 -0.158 0.000 1.076 210 G HN 0.114 nan 8.290 nan 0.000 0.485 211 T N 1.550 115.946 114.554 -0.264 0.000 2.847 211 T HA 0.501 4.851 4.350 0.000 0.000 0.291 211 T C -1.474 173.218 174.700 -0.014 0.000 0.998 211 T CA -0.313 61.559 62.100 -0.380 0.000 0.967 211 T CB 1.675 70.005 68.868 -0.898 0.000 0.954 211 T HN 0.533 nan 8.240 nan 0.000 0.441 212 D N 2.933 123.499 120.400 0.276 0.000 2.346 212 D HA 0.055 4.695 4.640 0.000 0.000 0.260 212 D C 1.099 177.646 176.300 0.411 0.000 1.252 212 D CA -0.697 53.551 54.000 0.412 0.000 0.895 212 D CB 0.920 42.077 40.800 0.595 0.000 1.097 212 D HN 0.298 nan 8.370 nan 0.000 0.489 213 L N 5.793 127.247 121.223 0.386 0.000 2.079 213 L HA -0.114 4.226 4.340 0.000 0.000 0.210 213 L C 1.966 178.905 176.870 0.114 0.000 1.081 213 L CA 1.464 56.434 54.840 0.216 0.000 0.752 213 L CB -0.481 41.571 42.059 -0.011 0.000 0.896 213 L HN 0.611 nan 8.230 nan 0.000 0.433 214 L N -0.855 120.459 121.223 0.152 0.000 2.013 214 L HA -0.310 4.030 4.340 0.000 0.000 0.212 214 L C 2.543 179.498 176.870 0.141 0.000 1.073 214 L CA 2.099 57.012 54.840 0.123 0.000 0.753 214 L CB -0.345 41.797 42.059 0.139 0.000 0.890 214 L HN 0.509 nan 8.230 nan 0.000 0.432 215 Q N -1.213 118.714 119.800 0.211 0.000 2.046 215 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 215 Q C 2.134 178.304 176.000 0.283 0.000 0.975 215 Q CA 1.600 57.544 55.803 0.234 0.000 0.836 215 Q CB -0.016 28.900 28.738 0.296 0.000 0.896 215 Q HN 0.402 nan 8.270 nan 0.000 0.428 216 V N 0.760 120.875 119.914 0.335 0.000 2.594 216 V HA -0.243 3.877 4.120 0.000 0.000 0.253 216 V C 2.100 178.366 176.094 0.287 0.000 1.069 216 V CA 1.673 64.174 62.300 0.333 0.000 1.082 216 V CB -0.743 31.343 31.823 0.439 0.000 0.680 216 V HN 0.369 nan 8.190 nan 0.000 0.469 217 A N -0.027 122.896 122.820 0.172 0.000 1.897 217 A HA 0.035 4.355 4.320 0.000 0.000 0.215 217 A C 2.412 179.835 177.584 -0.268 0.000 1.181 217 A CA 1.568 53.531 52.037 -0.123 0.000 0.620 217 A CB -0.638 18.232 19.000 -0.216 0.000 0.821 217 A HN 0.528 nan 8.150 nan 0.000 0.443 218 A N -0.947 121.933 122.820 0.100 0.000 1.972 218 A HA -0.160 4.160 4.320 0.000 0.000 0.219 218 A C 1.961 179.851 177.584 0.509 0.000 1.169 218 A CA 2.051 54.294 52.037 0.344 0.000 0.635 218 A CB -0.769 18.331 19.000 0.168 0.000 0.810 218 A HN 0.795 nan 8.150 nan 0.000 0.446 219 H N -0.580 118.621 119.070 0.220 0.000 2.333 219 H HA -0.019 4.537 4.556 0.000 0.000 0.302 219 H C 1.946 177.330 175.328 0.093 0.000 1.075 219 H CA 1.560 57.724 56.048 0.192 0.000 1.348 219 H CB 0.103 29.963 29.762 0.164 0.000 1.393 219 H HN 0.322 nan 8.280 nan 0.000 0.509 220 E N 0.150 120.416 120.200 0.110 0.000 2.110 220 E HA -0.134 4.216 4.350 0.000 0.000 0.193 220 E C 1.950 178.511 176.600 -0.065 0.000 0.988 220 E CA 0.667 57.044 56.400 -0.039 0.000 0.804 220 E CB -0.314 29.188 29.700 -0.330 0.000 0.745 220 E HN 0.501 nan 8.360 nan 0.000 0.458 221 F N 0.621 120.565 119.950 -0.010 0.000 2.234 221 F HA 0.030 4.557 4.527 0.000 0.000 0.299 221 F C 2.457 177.960 175.800 -0.495 0.000 1.087 221 F CA 0.886 58.782 58.000 -0.175 0.000 1.340 221 F CB -1.293 37.662 39.000 -0.075 0.000 1.031 221 F HN 0.062 nan 8.300 nan 0.000 0.500 222 G N -0.911 107.643 108.800 -0.410 0.000 2.422 222 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 222 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 222 G C 1.689 176.264 174.900 -0.542 0.000 1.146 222 G CA 0.852 45.387 45.100 -0.942 0.000 0.769 222 G HN 0.329 nan 8.290 nan 0.000 0.547 223 H N -0.134 118.759 119.070 -0.296 0.000 2.299 223 H HA 0.018 4.574 4.556 0.000 0.000 0.302 223 H C 2.868 178.142 175.328 -0.089 0.000 1.078 223 H CA 1.193 57.126 56.048 -0.192 0.000 1.323 223 H CB -0.561 29.085 29.762 -0.193 0.000 1.381 223 H HN 0.143 nan 8.280 nan 0.000 0.498 224 V N 1.402 121.342 119.914 0.043 0.000 2.688 224 V HA -0.202 3.918 4.120 0.000 0.000 0.256 224 V C 2.183 178.399 176.094 0.203 0.000 1.084 224 V CA 1.218 63.577 62.300 0.098 0.000 1.103 224 V CB -0.424 31.433 31.823 0.055 0.000 0.688 224 V HN 0.265 nan 8.190 nan 0.000 0.480 225 L N -0.499 120.741 121.223 0.028 0.000 2.653 225 L HA 0.364 4.704 4.340 0.000 0.000 0.231 225 L C 1.623 178.544 176.870 0.085 0.000 1.153 225 L CA 0.781 55.651 54.840 0.051 0.000 0.933 225 L CB -0.003 41.986 42.059 -0.118 0.000 1.175 225 L HN 0.472 nan 8.230 nan 0.000 0.473 226 G N -0.093 108.758 108.800 0.085 0.000 2.213 226 G HA2 -0.232 3.728 3.960 0.000 0.000 0.226 226 G HA3 -0.232 3.728 3.960 0.000 0.000 0.226 226 G C 0.208 175.120 174.900 0.021 0.000 0.992 226 G CA -0.474 44.656 45.100 0.050 0.000 0.632 226 G HN 0.160 nan 8.290 nan 0.000 0.511 227 L N 0.867 122.056 121.223 -0.058 0.000 2.417 227 L HA 0.566 4.906 4.340 0.000 0.000 0.268 227 L C 0.894 177.702 176.870 -0.103 0.000 1.158 227 L CA -0.124 54.660 54.840 -0.093 0.000 0.819 227 L CB 0.941 42.880 42.059 -0.200 0.000 1.112 227 L HN 0.287 nan 8.230 nan 0.000 0.458 228 Q N 0.064 119.833 119.800 -0.051 0.000 2.378 228 Q HA 0.388 4.728 4.340 0.000 0.000 0.276 228 Q C -0.998 175.005 176.000 0.004 0.000 1.083 228 Q CA -0.963 54.813 55.803 -0.045 0.000 0.856 228 Q CB 1.844 30.584 28.738 0.003 0.000 1.383 228 Q HN 0.515 nan 8.270 nan 0.000 0.458 229 H N -0.340 118.757 119.070 0.046 0.000 2.852 229 H HA 0.109 4.665 4.556 0.000 0.000 0.362 229 H C -0.175 175.179 175.328 0.043 0.000 1.122 229 H CA 0.198 56.271 56.048 0.043 0.000 1.419 229 H CB 0.857 30.658 29.762 0.065 0.000 1.401 229 H HN 0.300 nan 8.280 nan 0.000 0.609 230 T N -0.016 114.654 114.554 0.192 0.000 2.916 230 T HA 0.162 4.512 4.350 0.000 0.000 0.292 230 T C 0.965 175.730 174.700 0.108 0.000 1.064 230 T CA -0.682 61.490 62.100 0.120 0.000 1.011 230 T CB 1.540 70.465 68.868 0.094 0.000 1.152 230 T HN 0.641 nan 8.240 nan 0.000 0.510 231 T N 1.879 116.487 114.554 0.090 0.000 3.037 231 T HA 0.377 4.727 4.350 0.000 0.000 0.252 231 T C 0.884 175.631 174.700 0.078 0.000 1.073 231 T CA 0.315 62.470 62.100 0.091 0.000 1.091 231 T CB -0.179 68.735 68.868 0.076 0.000 0.935 231 T HN 0.835 nan 8.240 nan 0.000 0.488 232 A N 1.868 124.727 122.820 0.065 0.000 2.548 232 A HA 0.602 4.922 4.320 0.000 0.000 0.247 232 A C 0.768 178.388 177.584 0.059 0.000 1.067 232 A CA -0.316 51.752 52.037 0.052 0.000 0.757 232 A CB -0.265 18.762 19.000 0.045 0.000 0.996 232 A HN 0.500 nan 8.150 nan 0.000 0.504 233 A N 2.758 125.608 122.820 0.049 0.000 2.272 233 A HA 0.617 4.937 4.320 0.000 0.000 0.275 233 A C 1.055 178.659 177.584 0.033 0.000 1.096 233 A CA 0.041 52.107 52.037 0.049 0.000 0.822 233 A CB 0.071 19.091 19.000 0.034 0.000 1.088 233 A HN 1.121 nan 8.150 nan 0.000 0.495 234 K N -2.367 118.048 120.400 0.024 0.000 3.407 234 K HA -0.191 4.129 4.320 0.000 0.000 0.312 234 K C 0.293 176.901 176.600 0.013 0.000 1.302 234 K CA 0.808 57.098 56.287 0.005 0.000 0.931 234 K CB -2.352 30.146 32.500 -0.003 0.000 1.257 234 K HN 1.203 nan 8.250 nan 0.000 0.454 235 A N 0.897 123.740 122.820 0.039 0.000 2.306 235 A HA 0.471 4.791 4.320 0.000 0.000 0.314 235 A C 1.062 178.697 177.584 0.084 0.000 1.164 235 A CA -0.458 51.614 52.037 0.059 0.000 0.822 235 A CB 0.870 19.915 19.000 0.075 0.000 1.130 235 A HN 0.206 nan 8.150 nan 0.000 0.496 236 L N 1.869 123.155 121.223 0.105 0.000 2.217 236 L HA 0.051 4.391 4.340 0.000 0.000 0.211 236 L C 1.299 178.358 176.870 0.314 0.000 1.107 236 L CA 1.737 56.679 54.840 0.171 0.000 0.783 236 L CB -0.318 41.827 42.059 0.143 0.000 0.919 236 L HN 0.627 nan 8.230 nan 0.000 0.442 237 M N -0.329 119.406 119.600 0.225 0.000 2.626 237 M HA 0.224 4.704 4.480 0.000 0.000 0.262 237 M C 0.777 177.207 176.300 0.216 0.000 1.256 237 M CA -0.003 55.412 55.300 0.192 0.000 0.981 237 M CB -1.482 31.160 32.600 0.069 0.000 1.492 237 M HN 0.305 nan 8.290 nan 0.000 0.474 238 S N 1.485 117.278 115.700 0.156 0.000 2.585 238 S HA 0.226 4.696 4.470 0.000 0.000 0.273 238 S C -1.558 172.887 174.600 -0.259 0.000 1.339 238 S CA -0.857 57.350 58.200 0.010 0.000 1.028 238 S CB 1.143 64.383 63.200 0.066 0.000 0.906 238 S HN 0.098 nan 8.310 nan 0.000 0.528 239 P HA 0.108 nan 4.420 nan 0.000 0.223 239 P C -0.610 176.108 177.300 -0.970 0.000 1.151 239 P CA 0.822 63.218 63.100 -1.173 0.000 0.787 239 P CB 0.006 30.923 31.700 -1.305 0.000 0.788 240 F N -1.711 118.165 119.950 -0.123 0.000 2.420 240 F HA 0.323 4.850 4.527 0.000 0.000 0.342 240 F C 0.599 176.382 175.800 -0.029 0.000 1.113 240 F CA -1.562 56.409 58.000 -0.048 0.000 1.059 240 F CB 0.122 39.107 39.000 -0.024 0.000 1.128 240 F HN -0.163 nan 8.300 nan 0.000 0.475 241 Y N 2.991 123.317 120.300 0.044 0.000 2.511 241 Y HA 0.407 4.957 4.550 0.000 0.000 0.332 241 Y C 0.194 176.144 175.900 0.082 0.000 1.177 241 Y CA -0.254 57.858 58.100 0.020 0.000 1.422 241 Y CB 0.618 39.082 38.460 0.006 0.000 1.271 241 Y HN 0.704 nan 8.280 nan 0.000 0.550 242 T N 4.824 118.935 114.554 -0.739 0.000 3.032 242 T HA 0.261 4.611 4.350 0.000 0.000 0.312 242 T C -1.194 173.108 174.700 -0.663 0.000 1.078 242 T CA -0.780 60.979 62.100 -0.568 0.000 1.028 242 T CB 0.280 69.031 68.868 -0.196 0.000 1.091 242 T HN 0.590 nan 8.240 nan 0.000 0.457 243 F N 4.120 123.700 119.950 -0.617 0.000 2.502 243 F HA 0.495 5.022 4.527 0.000 0.000 0.361 243 F C 0.588 176.324 175.800 -0.105 0.000 1.157 243 F CA -0.372 57.471 58.000 -0.262 0.000 1.096 243 F CB 0.107 39.068 39.000 -0.066 0.000 1.141 243 F HN 0.769 nan 8.300 nan 0.000 0.579 244 R N 5.011 125.294 120.500 -0.362 0.000 2.599 244 R HA 0.261 4.601 4.340 0.000 0.000 0.295 244 R C -0.759 175.363 176.300 -0.297 0.000 0.963 244 R CA -0.569 55.380 56.100 -0.252 0.000 0.883 244 R CB 0.919 31.122 30.300 -0.161 0.000 1.171 244 R HN 0.697 nan 8.270 nan 0.000 0.450 245 Y N 3.592 123.679 120.300 -0.356 0.000 2.382 245 Y HA 0.416 4.967 4.550 0.000 0.000 0.292 245 Y C -1.526 174.265 175.900 -0.181 0.000 1.151 245 Y CA -0.173 57.734 58.100 -0.321 0.000 1.198 245 Y CB 0.028 38.295 38.460 -0.321 0.000 1.195 245 Y HN 0.565 nan 8.280 nan 0.000 0.530 246 P HA 0.050 nan 4.420 nan 0.000 0.271 246 P C -0.837 176.181 177.300 -0.471 0.000 1.226 246 P CA 0.269 63.034 63.100 -0.557 0.000 0.765 246 P CB 0.486 32.028 31.700 -0.263 0.000 0.835 247 L N 4.162 125.053 121.223 -0.553 0.000 2.433 247 L HA 0.237 4.577 4.340 0.000 0.000 0.284 247 L C -0.117 176.587 176.870 -0.276 0.000 1.120 247 L CA 0.393 55.022 54.840 -0.351 0.000 0.879 247 L CB -0.397 41.478 42.059 -0.307 0.000 1.232 247 L HN 0.521 nan 8.230 nan 0.000 0.454 248 S N 4.394 119.959 115.700 -0.226 0.000 2.595 248 S HA 0.569 5.039 4.470 0.000 0.000 0.281 248 S C -0.864 173.627 174.600 -0.182 0.000 1.117 248 S CA -1.087 56.994 58.200 -0.200 0.000 0.873 248 S CB 2.006 65.110 63.200 -0.159 0.000 1.108 248 S HN 0.301 nan 8.310 nan 0.000 0.477 249 L N 3.136 124.245 121.223 -0.190 0.000 2.380 249 L HA 0.488 4.828 4.340 0.000 0.000 0.273 249 L C 1.061 177.886 176.870 -0.076 0.000 1.138 249 L CA 0.359 55.109 54.840 -0.151 0.000 0.832 249 L CB 0.950 42.907 42.059 -0.170 0.000 1.124 249 L HN 1.058 nan 8.230 nan 0.000 0.454 250 S N 3.744 119.423 115.700 -0.035 0.000 2.645 250 S HA 0.438 4.908 4.470 0.000 0.000 0.266 250 S C -1.864 172.738 174.600 0.005 0.000 1.258 250 S CA -1.045 57.147 58.200 -0.014 0.000 0.990 250 S CB 0.715 63.916 63.200 0.002 0.000 0.967 250 S HN 0.501 nan 8.310 nan 0.000 0.556 251 P HA -0.153 nan 4.420 nan 0.000 0.216 251 P C 1.168 178.487 177.300 0.031 0.000 1.153 251 P CA 1.344 64.454 63.100 0.015 0.000 0.858 251 P CB -0.026 31.680 31.700 0.010 0.000 0.789 252 D N -0.902 119.519 120.400 0.035 0.000 2.178 252 D HA -0.169 4.471 4.640 0.000 0.000 0.202 252 D C 1.227 177.569 176.300 0.070 0.000 0.974 252 D CA 1.067 55.094 54.000 0.046 0.000 0.841 252 D CB -0.178 40.648 40.800 0.044 0.000 0.953 252 D HN 0.047 nan 8.370 nan 0.000 0.478 253 D N 0.513 120.962 120.400 0.081 0.000 2.084 253 D HA -0.099 4.541 4.640 0.000 0.000 0.196 253 D C 2.339 178.726 176.300 0.145 0.000 0.985 253 D CA 0.634 54.712 54.000 0.132 0.000 0.826 253 D CB -0.217 40.658 40.800 0.126 0.000 0.978 253 D HN 0.242 nan 8.370 nan 0.000 0.456 254 R N 0.492 121.048 120.500 0.094 0.000 2.091 254 R HA -0.062 4.278 4.340 0.000 0.000 0.238 254 R C 2.462 178.824 176.300 0.104 0.000 1.136 254 R CA 0.950 57.105 56.100 0.091 0.000 0.959 254 R CB -0.089 30.239 30.300 0.046 0.000 0.856 254 R HN 0.115 nan 8.270 nan 0.000 0.437 255 R N -0.282 120.270 120.500 0.086 0.000 2.073 255 R HA -0.112 4.228 4.340 0.000 0.000 0.234 255 R C 2.411 178.784 176.300 0.121 0.000 1.134 255 R CA 1.527 57.678 56.100 0.084 0.000 0.952 255 R CB -0.570 29.761 30.300 0.051 0.000 0.850 255 R HN 0.368 nan 8.270 nan 0.000 0.433 256 G N 1.340 110.216 108.800 0.126 0.000 2.469 256 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 256 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 256 G C 1.359 176.387 174.900 0.213 0.000 1.150 256 G CA 0.539 45.733 45.100 0.157 0.000 0.763 256 G HN 0.123 nan 8.290 nan 0.000 0.561 257 I N 0.871 121.571 120.570 0.217 0.000 2.179 257 I HA -0.173 3.997 4.170 0.000 0.000 0.242 257 I C 2.730 179.014 176.117 0.279 0.000 1.088 257 I CA 1.498 62.954 61.300 0.259 0.000 1.357 257 I CB -1.177 36.955 38.000 0.219 0.000 1.051 257 I HN 0.359 nan 8.210 nan 0.000 0.409 258 Q N -0.113 119.809 119.800 0.204 0.000 2.248 258 Q HA -0.302 4.038 4.340 0.000 0.000 0.208 258 Q C 2.231 178.341 176.000 0.184 0.000 0.984 258 Q CA 1.895 57.803 55.803 0.175 0.000 0.875 258 Q CB -0.212 28.603 28.738 0.129 0.000 0.910 258 Q HN 0.547 nan 8.270 nan 0.000 0.433 259 H N -0.764 118.358 119.070 0.087 0.000 2.428 259 H HA -0.050 4.506 4.556 0.000 0.000 0.296 259 H C 1.331 176.671 175.328 0.019 0.000 1.062 259 H CA 1.338 57.414 56.048 0.046 0.000 1.350 259 H CB 0.206 29.991 29.762 0.038 0.000 1.403 259 H HN 0.235 nan 8.280 nan 0.000 0.533 260 L N -0.856 120.348 121.223 -0.032 0.000 2.130 260 L HA 0.093 4.433 4.340 0.000 0.000 0.200 260 L C -0.063 176.615 176.870 -0.321 0.000 1.075 260 L CA 0.794 55.497 54.840 -0.228 0.000 0.768 260 L CB -0.320 41.645 42.059 -0.158 0.000 0.933 260 L HN 0.150 nan 8.230 nan 0.000 0.451 261 Y N -0.439 119.840 120.300 -0.036 0.000 2.360 261 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 261 Y C 1.160 177.056 175.900 -0.006 0.000 1.039 261 Y CA -1.318 56.770 58.100 -0.020 0.000 1.109 261 Y CB 0.076 38.543 38.460 0.011 0.000 1.201 261 Y HN 0.083 nan 8.280 nan 0.000 0.458 262 G N 0.000 108.858 108.800 0.097 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 262 G CA 0.000 45.142 45.100 0.070 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925