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 2zov_1_A DATA FIRST_RESID 108 DATA SEQUENCE KKRXEQSRLN KLRGDLDQLI ESDPKLRALR PHLKIDLVQE GLRIQIIDSQ DATA SEQUENCE NRPXFKTGSA EVEPYXRDIL RAIAPVLNGI PNRISLAGHT DDFPYANGEK DATA SEQUENCE GYSNWELSAD RANASRRELV AGGLDNGKVL RVVGXAATXX XXXXXXXDAI DATA SEQUENCE NRRISLLVLN KQAEQAILHE NAESQ 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 108 K HA 0.000 nan 4.320 nan 0.000 0.191 108 K C 0.000 176.601 176.600 0.002 0.000 0.988 108 K CA 0.000 56.288 56.287 0.002 0.000 0.838 108 K CB 0.000 32.501 32.500 0.002 0.000 1.064 109 K N 1.083 121.484 120.400 0.002 0.000 2.487 109 K HA 0.104 4.425 4.320 0.001 0.000 0.192 109 K C 0.726 177.327 176.600 0.001 0.000 1.027 109 K CA 0.382 56.670 56.287 0.002 0.000 1.054 109 K CB 0.146 32.648 32.500 0.002 0.000 0.824 109 K HN 0.077 nan 8.250 nan 0.000 0.510 113 Q N 1.164 120.964 119.800 0.000 0.000 2.119 113 Q HA 0.070 4.411 4.340 0.001 0.000 0.201 113 Q C 1.738 177.738 176.000 0.001 0.000 0.972 113 Q CA 2.588 58.392 55.803 0.001 0.000 0.847 113 Q CB -0.216 28.523 28.738 0.001 0.000 0.903 113 Q HN 0.255 nan 8.270 nan 0.000 0.433 114 S N 0.062 115.763 115.700 0.001 0.000 2.382 114 S HA -0.112 4.359 4.470 0.001 0.000 0.228 114 S C 1.798 176.398 174.600 0.001 0.000 1.027 114 S CA 1.180 59.381 58.200 0.001 0.000 0.991 114 S CB -0.188 63.013 63.200 0.001 0.000 0.823 114 S HN 0.396 nan 8.310 nan 0.000 0.469 115 R N 0.628 121.128 120.500 0.001 0.000 2.075 115 R HA 0.062 4.403 4.340 0.001 0.000 0.232 115 R C 2.230 178.531 176.300 0.001 0.000 1.126 115 R CA 0.930 57.031 56.100 0.001 0.000 0.963 115 R CB -0.514 29.786 30.300 0.001 0.000 0.858 115 R HN 0.371 nan 8.270 nan 0.000 0.435 116 L N 0.879 122.103 121.223 0.001 0.000 2.093 116 L HA -0.169 4.171 4.340 0.001 0.000 0.208 116 L C 1.829 178.700 176.870 0.001 0.000 1.085 116 L CA 1.014 55.855 54.840 0.001 0.000 0.755 116 L CB -0.464 41.596 42.059 0.001 0.000 0.904 116 L HN 0.191 nan 8.230 nan 0.000 0.435 117 N N 0.242 118.942 118.700 0.001 0.000 2.188 117 N HA -0.188 4.553 4.740 0.001 0.000 0.184 117 N C 1.734 177.245 175.510 0.002 0.000 1.018 117 N CA 1.076 54.127 53.050 0.001 0.000 0.858 117 N CB -0.122 38.365 38.487 0.001 0.000 0.989 117 N HN 0.315 nan 8.380 nan 0.000 0.426 118 K N 0.595 120.995 120.400 0.002 0.000 2.057 118 K HA -0.057 4.264 4.320 0.001 0.000 0.206 118 K C 1.917 178.518 176.600 0.002 0.000 1.050 118 K CA 0.596 56.884 56.287 0.002 0.000 0.935 118 K CB -0.153 32.348 32.500 0.002 0.000 0.715 118 K HN 0.003 nan 8.250 nan 0.000 0.439 119 L N 1.782 123.006 121.223 0.002 0.000 2.046 119 L HA -0.140 4.201 4.340 0.001 0.000 0.208 119 L C 2.368 179.240 176.870 0.003 0.000 1.077 119 L CA 1.711 56.553 54.840 0.003 0.000 0.747 119 L CB -0.640 41.421 42.059 0.003 0.000 0.896 119 L HN 0.167 nan 8.230 nan 0.000 0.432 120 R N -0.682 119.820 120.500 0.003 0.000 2.083 120 R HA -0.139 4.202 4.340 0.001 0.000 0.237 120 R C 2.182 178.484 176.300 0.003 0.000 1.137 120 R CA 1.560 57.662 56.100 0.003 0.000 0.951 120 R CB -0.831 29.471 30.300 0.002 0.000 0.851 120 R HN 0.551 nan 8.270 nan 0.000 0.434 121 G N 0.312 109.113 108.800 0.003 0.000 2.408 121 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 121 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 121 G C 0.884 175.786 174.900 0.003 0.000 1.150 121 G CA 0.918 46.019 45.100 0.002 0.000 0.776 121 G HN 0.339 nan 8.290 nan 0.000 0.542 122 D N 0.513 120.915 120.400 0.003 0.000 2.144 122 D HA -0.044 4.597 4.640 0.001 0.000 0.200 122 D C 2.623 178.926 176.300 0.004 0.000 0.978 122 D CA 0.406 54.407 54.000 0.003 0.000 0.833 122 D CB -0.165 40.637 40.800 0.003 0.000 0.961 122 D HN 0.293 nan 8.370 nan 0.000 0.470 123 L N 0.479 121.705 121.223 0.004 0.000 2.056 123 L HA -0.168 4.173 4.340 0.001 0.000 0.207 123 L C 2.173 179.046 176.870 0.006 0.000 1.078 123 L CA 1.056 55.899 54.840 0.006 0.000 0.749 123 L CB -0.266 41.797 42.059 0.006 0.000 0.901 123 L HN -0.063 nan 8.230 nan 0.000 0.433 124 D N -0.406 119.997 120.400 0.005 0.000 2.097 124 D HA -0.260 4.381 4.640 0.001 0.000 0.195 124 D C 2.227 178.529 176.300 0.004 0.000 0.989 124 D CA 1.254 55.257 54.000 0.005 0.000 0.827 124 D CB 0.090 40.893 40.800 0.004 0.000 0.966 124 D HN 0.207 nan 8.370 nan 0.000 0.456 125 Q N -0.594 119.208 119.800 0.003 0.000 2.061 125 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 125 Q C 2.273 178.275 176.000 0.003 0.000 0.984 125 Q CA 1.286 57.091 55.803 0.003 0.000 0.846 125 Q CB -0.268 28.472 28.738 0.002 0.000 0.902 125 Q HN 0.375 nan 8.270 nan 0.000 0.421 126 L N 0.685 121.910 121.223 0.004 0.000 1.989 126 L HA -0.208 4.132 4.340 0.001 0.000 0.211 126 L C 2.111 178.983 176.870 0.004 0.000 1.071 126 L CA 1.783 56.625 54.840 0.004 0.000 0.749 126 L CB -0.471 41.591 42.059 0.005 0.000 0.890 126 L HN 0.330 nan 8.230 nan 0.000 0.431 127 I N -0.444 120.130 120.570 0.006 0.000 2.208 127 I HA -0.297 3.874 4.170 0.001 0.000 0.245 127 I C 2.227 178.347 176.117 0.005 0.000 1.097 127 I CA 1.669 62.973 61.300 0.007 0.000 1.363 127 I CB -0.394 37.612 38.000 0.009 0.000 1.051 127 I HN 0.370 nan 8.210 nan 0.000 0.413 128 E N 0.148 120.350 120.200 0.004 0.000 2.427 128 E HA -0.097 4.254 4.350 0.001 0.000 0.196 128 E C 1.794 178.395 176.600 0.001 0.000 1.028 128 E CA 1.063 57.464 56.400 0.002 0.000 0.864 128 E CB 0.055 29.756 29.700 0.002 0.000 0.813 128 E HN 0.512 nan 8.360 nan 0.000 0.514 129 S N -0.250 115.450 115.700 0.001 0.000 2.540 129 S HA 0.038 4.509 4.470 0.001 0.000 0.218 129 S C 0.327 174.927 174.600 -0.000 0.000 0.977 129 S CA -0.412 57.788 58.200 0.000 0.000 0.918 129 S CB 0.459 63.660 63.200 0.001 0.000 0.806 129 S HN -0.002 nan 8.310 nan 0.000 0.496 130 D N 1.794 122.194 120.400 -0.000 0.000 2.425 130 D HA 0.392 5.033 4.640 0.001 0.000 0.240 130 D C -2.231 174.067 176.300 -0.003 0.000 1.080 130 D CA -2.199 51.800 54.000 -0.001 0.000 0.836 130 D CB 2.260 43.060 40.800 0.001 0.000 1.125 130 D HN -0.144 nan 8.370 nan 0.000 0.525 131 P HA -0.174 nan 4.420 nan 0.000 0.216 131 P C 1.024 178.316 177.300 -0.014 0.000 1.157 131 P CA 1.638 64.732 63.100 -0.011 0.000 0.880 131 P CB 0.409 32.102 31.700 -0.012 0.000 0.791 132 K N -0.803 119.590 120.400 -0.012 0.000 2.097 132 K HA -0.095 4.226 4.320 0.001 0.000 0.206 132 K C 2.075 178.670 176.600 -0.008 0.000 1.049 132 K CA 1.186 57.464 56.287 -0.014 0.000 0.933 132 K CB -0.643 31.853 32.500 -0.006 0.000 0.717 132 K HN 0.175 nan 8.250 nan 0.000 0.442 133 L N 0.325 121.548 121.223 -0.000 0.000 2.109 133 L HA -0.079 4.262 4.340 0.001 0.000 0.207 133 L C 2.450 179.323 176.870 0.004 0.000 1.086 133 L CA 0.893 55.736 54.840 0.006 0.000 0.760 133 L CB -0.355 41.709 42.059 0.009 0.000 0.910 133 L HN 0.131 nan 8.230 nan 0.000 0.437 134 R N 0.360 120.859 120.500 -0.001 0.000 2.105 134 R HA -0.140 4.201 4.340 0.001 0.000 0.239 134 R C 2.351 178.648 176.300 -0.005 0.000 1.135 134 R CA 1.390 57.489 56.100 -0.001 0.000 0.967 134 R CB -0.435 29.863 30.300 -0.004 0.000 0.861 134 R HN 0.338 nan 8.270 nan 0.000 0.442 135 A N 0.631 123.440 122.820 -0.017 0.000 2.067 135 A HA -0.053 4.268 4.320 0.001 0.000 0.219 135 A C 1.849 179.411 177.584 -0.037 0.000 1.158 135 A CA 0.998 53.015 52.037 -0.033 0.000 0.661 135 A CB -0.107 18.862 19.000 -0.052 0.000 0.801 135 A HN 0.195 nan 8.150 nan 0.000 0.452 136 L N -1.677 119.535 121.223 -0.019 0.000 2.640 136 L HA 0.161 4.502 4.340 0.001 0.000 0.230 136 L C 2.268 179.169 176.870 0.051 0.000 1.123 136 L CA -0.282 54.554 54.840 -0.007 0.000 0.900 136 L CB -0.170 41.895 42.059 0.009 0.000 1.146 136 L HN 0.218 nan 8.230 nan 0.000 0.484 137 R N 1.476 121.999 120.500 0.039 0.000 2.140 137 R HA -0.192 4.149 4.340 0.001 0.000 0.250 137 R C -0.495 175.848 176.300 0.072 0.000 1.150 137 R CA 2.009 58.138 56.100 0.047 0.000 0.966 137 R CB -1.432 28.885 30.300 0.027 0.000 0.869 137 R HN 0.260 nan 8.270 nan 0.000 0.445 138 P HA -0.099 nan 4.420 nan 0.000 0.221 138 P C 0.520 177.902 177.300 0.137 0.000 1.145 138 P CA 1.228 64.394 63.100 0.110 0.000 0.795 138 P CB -0.132 31.650 31.700 0.137 0.000 0.775 139 H N -1.835 117.240 119.070 0.009 0.000 2.529 139 H HA 0.239 4.795 4.556 0.001 0.000 0.277 139 H C 0.234 175.568 175.328 0.009 0.000 1.004 139 H CA -0.080 55.976 56.048 0.013 0.000 1.167 139 H CB 0.273 30.052 29.762 0.028 0.000 1.445 139 H HN 0.134 nan 8.280 nan 0.000 0.554 140 L N 1.995 123.274 121.223 0.094 0.000 2.342 140 L HA 0.353 4.694 4.340 0.001 0.000 0.276 140 L C -0.578 176.306 176.870 0.023 0.000 0.997 140 L CA -0.485 54.385 54.840 0.051 0.000 0.838 140 L CB 1.784 43.872 42.059 0.049 0.000 1.224 140 L HN -0.082 nan 8.230 nan 0.000 0.416 141 K N 4.809 125.213 120.400 0.008 0.000 2.292 141 K HA 0.726 5.047 4.320 0.001 0.000 0.257 141 K C -1.026 175.574 176.600 -0.000 0.000 0.940 141 K CA -0.436 55.849 56.287 -0.002 0.000 0.811 141 K CB 2.713 35.202 32.500 -0.018 0.000 1.120 141 K HN 0.421 nan 8.250 nan 0.000 0.428 142 I N 3.288 123.858 120.570 0.000 0.000 2.466 142 I HA 0.314 4.485 4.170 0.001 0.000 0.289 142 I C -0.935 175.181 176.117 -0.001 0.000 1.026 142 I CA -0.609 60.691 61.300 0.001 0.000 1.078 142 I CB 1.776 39.779 38.000 0.004 0.000 1.249 142 I HN 0.743 nan 8.210 nan 0.000 0.429 143 D N 5.819 126.218 120.400 -0.002 0.000 2.615 143 D HA 0.374 5.014 4.640 0.001 0.000 0.267 143 D C -1.470 174.829 176.300 -0.001 0.000 1.236 143 D CA -0.652 53.346 54.000 -0.003 0.000 0.839 143 D CB 1.797 42.593 40.800 -0.006 0.000 1.380 143 D HN 0.097 nan 8.370 nan 0.000 0.433 144 L N 0.842 122.064 121.223 -0.001 0.000 2.275 144 L HA 0.537 4.878 4.340 0.001 0.000 0.288 144 L C 0.229 177.098 176.870 -0.001 0.000 1.046 144 L CA -0.616 54.224 54.840 -0.000 0.000 0.805 144 L CB 1.190 43.249 42.059 -0.000 0.000 1.193 144 L HN 0.500 nan 8.230 nan 0.000 0.426 145 V N 1.577 121.492 119.914 0.000 0.000 3.158 145 V HA 0.515 4.636 4.120 0.001 0.000 0.315 145 V C 0.800 176.895 176.094 0.002 0.000 1.148 145 V CA -0.715 61.585 62.300 0.001 0.000 1.042 145 V CB 1.377 33.200 31.823 0.001 0.000 1.101 145 V HN 0.676 nan 8.190 nan 0.000 0.448 146 Q N 0.541 120.342 119.800 0.002 0.000 2.133 146 Q HA -0.193 4.148 4.340 0.001 0.000 0.208 146 Q C 1.609 177.610 176.000 0.003 0.000 0.991 146 Q CA 2.575 58.380 55.803 0.003 0.000 0.867 146 Q CB -0.578 28.162 28.738 0.004 0.000 0.911 146 Q HN 0.949 nan 8.270 nan 0.000 0.417 147 E N -0.569 119.633 120.200 0.003 0.000 2.502 147 E HA 0.314 4.665 4.350 0.001 0.000 0.194 147 E C 0.512 177.112 176.600 0.001 0.000 1.062 147 E CA 0.490 56.891 56.400 0.002 0.000 0.867 147 E CB 0.517 30.220 29.700 0.004 0.000 0.888 147 E HN 0.386 nan 8.360 nan 0.000 0.510 148 G N -0.061 108.740 108.800 0.001 0.000 2.291 148 G HA2 -0.003 3.958 3.960 0.001 0.000 0.249 148 G HA3 -0.003 3.958 3.960 0.001 0.000 0.249 148 G C -1.906 172.995 174.900 0.002 0.000 1.340 148 G CA -0.827 44.274 45.100 0.001 0.000 1.017 148 G HN 0.057 nan 8.290 nan 0.000 0.470 149 L N 1.260 122.485 121.223 0.002 0.000 2.264 149 L HA 0.816 5.157 4.340 0.001 0.000 0.289 149 L C 0.592 177.465 176.870 0.004 0.000 1.044 149 L CA -0.577 54.265 54.840 0.003 0.000 0.807 149 L CB 1.136 43.197 42.059 0.003 0.000 1.192 149 L HN 0.716 nan 8.230 nan 0.000 0.425 150 R N 5.627 126.129 120.500 0.004 0.000 2.393 150 R HA 0.650 4.991 4.340 0.001 0.000 0.310 150 R C -1.411 174.892 176.300 0.005 0.000 0.968 150 R CA -0.582 55.521 56.100 0.005 0.000 0.867 150 R CB 0.906 31.208 30.300 0.003 0.000 1.124 150 R HN 0.761 nan 8.270 nan 0.000 0.450 151 I N 4.300 124.875 120.570 0.008 0.000 2.382 151 I HA 0.242 4.413 4.170 0.001 0.000 0.286 151 I C -0.413 175.711 176.117 0.012 0.000 1.002 151 I CA -0.581 60.725 61.300 0.010 0.000 1.135 151 I CB 1.974 39.982 38.000 0.013 0.000 1.288 151 I HN 0.480 nan 8.210 nan 0.000 0.448 152 Q N 6.532 126.336 119.800 0.006 0.000 2.293 152 Q HA 0.622 4.963 4.340 0.001 0.000 0.261 152 Q C -0.918 175.089 176.000 0.012 0.000 0.960 152 Q CA -0.618 55.187 55.803 0.004 0.000 0.882 152 Q CB 2.980 31.707 28.738 -0.018 0.000 1.275 152 Q HN 0.574 nan 8.270 nan 0.000 0.445 153 I N 3.668 124.254 120.570 0.026 0.000 2.354 153 I HA 0.256 4.427 4.170 0.001 0.000 0.286 153 I C -0.425 175.720 176.117 0.046 0.000 1.007 153 I CA -0.847 60.479 61.300 0.043 0.000 1.167 153 I CB 0.955 38.981 38.000 0.042 0.000 1.320 153 I HN 0.400 nan 8.210 nan 0.000 0.458 154 I N 4.885 125.469 120.570 0.024 0.000 2.471 154 I HA 0.064 4.235 4.170 0.001 0.000 0.286 154 I C 0.167 176.356 176.117 0.120 0.000 1.079 154 I CA 0.223 61.500 61.300 -0.039 0.000 1.398 154 I CB 0.473 38.275 38.000 -0.330 0.000 1.403 154 I HN 0.560 nan 8.210 nan 0.000 0.530 155 D N 5.533 125.993 120.400 0.099 0.000 2.464 155 D HA 0.355 4.996 4.640 0.001 0.000 0.243 155 D C -0.263 176.117 176.300 0.133 0.000 1.104 155 D CA -0.263 53.832 54.000 0.157 0.000 0.883 155 D CB 0.881 41.798 40.800 0.195 0.000 1.050 155 D HN 0.564 nan 8.370 nan 0.000 0.524 156 S N 2.622 118.438 115.700 0.193 0.000 2.726 156 S HA 0.308 4.778 4.470 0.001 0.000 0.308 156 S C 1.048 175.732 174.600 0.140 0.000 1.115 156 S CA -0.685 57.603 58.200 0.147 0.000 0.965 156 S CB 1.833 65.133 63.200 0.168 0.000 1.145 156 S HN 0.250 nan 8.310 nan 0.000 0.532 157 Q N 0.787 120.650 119.800 0.104 0.000 2.124 157 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 157 Q C 1.403 177.460 176.000 0.094 0.000 0.977 157 Q CA 1.472 57.332 55.803 0.094 0.000 0.850 157 Q CB -0.639 28.148 28.738 0.081 0.000 0.901 157 Q HN 0.666 nan 8.270 nan 0.000 0.429 158 N N 0.460 119.221 118.700 0.101 0.000 2.171 158 N HA -0.054 4.687 4.740 0.001 0.000 0.184 158 N C 0.219 175.772 175.510 0.070 0.000 1.021 158 N CA 0.795 53.892 53.050 0.078 0.000 0.854 158 N CB 0.204 38.736 38.487 0.076 0.000 0.994 158 N HN 0.088 nan 8.380 nan 0.000 0.426 159 R N 0.672 121.238 120.500 0.110 0.000 2.547 159 R HA 0.285 4.626 4.340 0.001 0.000 0.280 159 R C -2.481 173.944 176.300 0.207 0.000 1.630 159 R CA -1.221 54.942 56.100 0.104 0.000 1.470 159 R CB 2.230 32.426 30.300 -0.174 0.000 1.178 159 R HN 0.158 nan 8.270 nan 0.000 0.591 163 K N 0.531 121.035 120.400 0.173 0.000 2.258 163 K HA 0.385 4.706 4.320 0.001 0.000 0.264 163 K C -0.327 176.337 176.600 0.106 0.000 1.007 163 K CA -0.303 56.046 56.287 0.102 0.000 0.941 163 K CB 0.497 33.041 32.500 0.074 0.000 0.966 163 K HN 0.553 nan 8.250 nan 0.000 0.480 164 T N 1.722 116.315 114.554 0.065 0.000 2.849 164 T HA 0.023 4.374 4.350 0.001 0.000 0.289 164 T C 1.192 175.896 174.700 0.006 0.000 1.010 164 T CA 1.152 63.274 62.100 0.036 0.000 1.161 164 T CB 0.031 68.904 68.868 0.010 0.000 0.989 164 T HN 0.861 nan 8.240 nan 0.000 0.523 165 G N 2.629 111.427 108.800 -0.002 0.000 2.212 165 G HA2 -0.249 3.712 3.960 0.001 0.000 0.267 165 G HA3 -0.249 3.712 3.960 0.001 0.000 0.267 165 G C 0.264 175.237 174.900 0.121 0.000 1.002 165 G CA 0.533 45.620 45.100 -0.021 0.000 0.729 165 G HN 1.013 nan 8.290 nan 0.000 0.517 166 S N -1.607 114.152 115.700 0.099 0.000 2.599 166 S HA 0.794 5.265 4.470 0.001 0.000 0.294 166 S C 0.833 175.474 174.600 0.069 0.000 1.094 166 S CA 0.464 58.719 58.200 0.093 0.000 0.931 166 S CB 1.771 65.018 63.200 0.078 0.000 1.093 166 S HN 1.513 nan 8.310 nan 0.000 0.488 167 A N 1.623 124.474 122.820 0.051 0.000 2.345 167 A HA 0.339 4.660 4.320 0.001 0.000 0.225 167 A C 0.497 178.204 177.584 0.206 0.000 1.243 167 A CA -0.145 51.879 52.037 -0.023 0.000 0.875 167 A CB -0.342 18.646 19.000 -0.020 0.000 0.929 167 A HN 0.789 nan 8.150 nan 0.000 0.502 168 E N 1.262 121.589 120.200 0.213 0.000 2.257 168 E HA 0.320 4.671 4.350 0.001 0.000 0.278 168 E C 0.108 176.856 176.600 0.247 0.000 1.049 168 E CA -0.357 56.156 56.400 0.188 0.000 0.876 168 E CB 0.859 30.621 29.700 0.103 0.000 1.035 168 E HN 0.373 nan 8.360 nan 0.000 0.419 169 V N 2.129 122.130 119.914 0.144 0.000 2.963 169 V HA 0.190 4.310 4.120 0.001 0.000 0.306 169 V C 0.292 176.275 176.094 -0.186 0.000 1.077 169 V CA -0.401 61.821 62.300 -0.129 0.000 1.124 169 V CB 1.137 32.853 31.823 -0.178 0.000 0.987 169 V HN 0.591 nan 8.190 nan 0.000 0.487 170 E N 3.712 123.678 120.200 -0.391 0.000 2.280 170 E HA 0.302 4.653 4.350 0.001 0.000 0.264 170 E C -1.745 174.655 176.600 -0.334 0.000 1.064 170 E CA -1.781 54.385 56.400 -0.390 0.000 0.900 170 E CB 1.224 30.472 29.700 -0.754 0.000 1.123 170 E HN 0.536 nan 8.360 nan 0.000 0.418 171 P HA -0.194 nan 4.420 nan 0.000 0.215 171 P C 0.236 177.586 177.300 0.084 0.000 1.163 171 P CA 1.680 64.819 63.100 0.066 0.000 0.894 171 P CB -0.213 31.608 31.700 0.202 0.000 0.791 175 D N 1.485 121.876 120.400 -0.014 0.000 2.097 175 D HA -0.106 4.535 4.640 0.001 0.000 0.195 175 D C 1.828 178.129 176.300 0.001 0.000 0.989 175 D CA 1.814 55.817 54.000 0.006 0.000 0.827 175 D CB -0.029 40.789 40.800 0.029 0.000 0.966 175 D HN 0.363 nan 8.370 nan 0.000 0.456 176 I N 0.698 121.265 120.570 -0.004 0.000 2.113 176 I HA -0.257 3.914 4.170 0.001 0.000 0.238 176 I C 2.544 178.656 176.117 -0.007 0.000 1.070 176 I CA 0.830 62.128 61.300 -0.003 0.000 1.332 176 I CB -0.251 37.745 38.000 -0.007 0.000 1.044 176 I HN -0.042 nan 8.210 nan 0.000 0.402 177 L N 0.133 121.345 121.223 -0.020 0.000 2.042 177 L HA -0.210 4.131 4.340 0.001 0.000 0.210 177 L C 2.781 179.649 176.870 -0.002 0.000 1.076 177 L CA 1.397 56.232 54.840 -0.010 0.000 0.749 177 L CB -0.675 41.376 42.059 -0.015 0.000 0.893 177 L HN 0.215 nan 8.230 nan 0.000 0.432 178 R N -0.061 120.437 120.500 -0.005 0.000 2.148 178 R HA -0.062 4.279 4.340 0.001 0.000 0.227 178 R C 2.304 178.606 176.300 0.002 0.000 1.103 178 R CA 1.212 57.312 56.100 0.000 0.000 0.983 178 R CB -0.423 29.877 30.300 -0.000 0.000 0.874 178 R HN 0.367 nan 8.270 nan 0.000 0.451 179 A N 2.012 124.834 122.820 0.002 0.000 1.897 179 A HA -0.082 4.239 4.320 0.001 0.000 0.215 179 A C 2.189 179.776 177.584 0.005 0.000 1.181 179 A CA 1.077 53.117 52.037 0.004 0.000 0.620 179 A CB -0.393 18.610 19.000 0.005 0.000 0.821 179 A HN 0.406 nan 8.150 nan 0.000 0.443 180 I N -3.376 117.197 120.570 0.005 0.000 2.876 180 I HA 0.167 4.338 4.170 0.001 0.000 0.264 180 I C 2.263 178.384 176.117 0.007 0.000 1.204 180 I CA 0.939 62.243 61.300 0.007 0.000 1.485 180 I CB -0.433 37.572 38.000 0.008 0.000 1.103 180 I HN 0.158 nan 8.210 nan 0.000 0.446 181 A N 2.673 125.497 122.820 0.007 0.000 1.884 181 A HA -0.129 4.192 4.320 0.001 0.000 0.219 181 A C 0.350 177.938 177.584 0.007 0.000 1.197 181 A CA 2.305 54.346 52.037 0.007 0.000 0.637 181 A CB -2.133 16.872 19.000 0.008 0.000 0.827 181 A HN 0.406 nan 8.150 nan 0.000 0.450 182 P HA -0.104 nan 4.420 nan 0.000 0.216 182 P C 1.586 178.888 177.300 0.005 0.000 1.150 182 P CA 1.468 64.571 63.100 0.005 0.000 0.837 182 P CB -0.149 31.554 31.700 0.004 0.000 0.786 183 V N -0.578 119.338 119.914 0.005 0.000 2.358 183 V HA -0.209 3.912 4.120 0.001 0.000 0.246 183 V C 2.404 178.501 176.094 0.005 0.000 1.047 183 V CA 1.582 63.885 62.300 0.005 0.000 1.035 183 V CB -1.315 30.511 31.823 0.005 0.000 0.658 183 V HN 0.070 nan 8.190 nan 0.000 0.452 184 L N 0.040 121.266 121.223 0.006 0.000 2.191 184 L HA -0.180 4.161 4.340 0.001 0.000 0.212 184 L C 2.178 179.051 176.870 0.005 0.000 1.103 184 L CA 1.637 56.481 54.840 0.006 0.000 0.769 184 L CB -0.753 41.310 42.059 0.008 0.000 0.908 184 L HN 0.435 nan 8.230 nan 0.000 0.438 185 N N -0.268 118.435 118.700 0.005 0.000 2.512 185 N HA -0.105 4.636 4.740 0.001 0.000 0.183 185 N C 1.889 177.402 175.510 0.004 0.000 1.073 185 N CA 0.475 53.528 53.050 0.004 0.000 0.911 185 N CB 0.025 38.514 38.487 0.005 0.000 0.964 185 N HN 0.343 nan 8.380 nan 0.000 0.447 186 G N 1.263 110.065 108.800 0.003 0.000 2.432 186 G HA2 -0.098 3.863 3.960 0.001 0.000 0.219 186 G HA3 -0.098 3.863 3.960 0.001 0.000 0.219 186 G C 0.798 175.700 174.900 0.002 0.000 1.135 186 G CA 0.562 45.663 45.100 0.003 0.000 0.767 186 G HN 0.359 nan 8.290 nan 0.000 0.550 187 I N -3.240 117.332 120.570 0.002 0.000 2.863 187 I HA 0.518 4.689 4.170 0.001 0.000 0.311 187 I C -1.803 174.315 176.117 0.001 0.000 1.026 187 I CA -2.791 58.510 61.300 0.001 0.000 1.077 187 I CB 2.444 40.445 38.000 0.001 0.000 1.262 187 I HN -0.236 nan 8.210 nan 0.000 0.461 188 P HA 0.066 nan 4.420 nan 0.000 0.240 188 P C -0.262 177.037 177.300 -0.002 0.000 1.190 188 P CA 0.220 63.319 63.100 -0.001 0.000 0.781 188 P CB -0.118 31.581 31.700 -0.001 0.000 0.931 189 N N 1.326 120.024 118.700 -0.002 0.000 2.353 189 N HA 0.009 4.750 4.740 0.001 0.000 0.248 189 N C 0.585 176.093 175.510 -0.002 0.000 1.240 189 N CA 0.518 53.566 53.050 -0.003 0.000 0.862 189 N CB 0.233 38.719 38.487 -0.002 0.000 1.086 189 N HN 0.096 nan 8.380 nan 0.000 0.453 190 R N 1.137 121.634 120.500 -0.005 0.000 2.549 190 R HA 0.622 4.963 4.340 0.001 0.000 0.259 190 R C -0.159 176.140 176.300 -0.000 0.000 1.095 190 R CA -0.707 55.392 56.100 -0.003 0.000 1.148 190 R CB 0.900 31.197 30.300 -0.006 0.000 1.181 190 R HN 0.454 nan 8.270 nan 0.000 0.571 191 I N -0.442 120.130 120.570 0.003 0.000 2.608 191 I HA 0.193 4.363 4.170 0.001 0.000 0.295 191 I C -0.435 175.687 176.117 0.008 0.000 1.049 191 I CA -0.637 60.666 61.300 0.006 0.000 1.063 191 I CB 2.289 40.295 38.000 0.010 0.000 1.248 191 I HN 0.406 nan 8.210 nan 0.000 0.424 192 S N 6.311 122.017 115.700 0.011 0.000 2.433 192 S HA 0.575 5.045 4.470 0.001 0.000 0.310 192 S C -0.891 173.721 174.600 0.021 0.000 1.097 192 S CA -0.549 57.659 58.200 0.014 0.000 1.103 192 S CB 0.585 63.793 63.200 0.013 0.000 0.992 192 S HN 0.506 nan 8.310 nan 0.000 0.469 193 L N 4.827 126.065 121.223 0.024 0.000 2.280 193 L HA 0.732 5.073 4.340 0.001 0.000 0.287 193 L C -0.108 176.782 176.870 0.034 0.000 1.023 193 L CA -0.485 54.374 54.840 0.032 0.000 0.819 193 L CB 1.207 43.287 42.059 0.035 0.000 1.212 193 L HN 0.829 nan 8.230 nan 0.000 0.420 194 A N 3.239 126.083 122.820 0.041 0.000 2.342 194 A HA 0.775 5.096 4.320 0.001 0.000 0.323 194 A C -0.091 177.522 177.584 0.049 0.000 1.125 194 A CA -0.395 51.667 52.037 0.042 0.000 0.785 194 A CB 1.499 20.531 19.000 0.053 0.000 1.221 194 A HN 0.734 nan 8.150 nan 0.000 0.463 195 G N 0.502 109.313 108.800 0.017 0.000 2.370 195 G HA2 0.519 4.480 3.960 0.001 0.000 0.317 195 G HA3 0.519 4.480 3.960 0.001 0.000 0.317 195 G C -0.921 173.962 174.900 -0.028 0.000 1.162 195 G CA -0.231 44.869 45.100 0.000 0.000 0.922 195 G HN 0.863 nan 8.290 nan 0.000 0.454 196 H N 1.320 120.346 119.070 -0.074 0.000 2.551 196 H HA 0.543 5.100 4.556 0.001 0.000 0.321 196 H C -0.514 174.736 175.328 -0.130 0.000 1.028 196 H CA -0.309 55.671 56.048 -0.112 0.000 1.215 196 H CB 1.429 31.144 29.762 -0.078 0.000 1.414 196 H HN 0.347 nan 8.280 nan 0.000 0.480 197 T N 5.354 119.822 114.554 -0.143 0.000 3.064 197 T HA 0.121 4.472 4.350 0.001 0.000 0.367 197 T C -0.990 173.615 174.700 -0.158 0.000 1.202 197 T CA -0.845 61.184 62.100 -0.119 0.000 1.133 197 T CB 0.070 68.837 68.868 -0.168 0.000 1.074 197 T HN 0.561 nan 8.240 nan 0.000 0.519 198 D N 2.954 123.319 120.400 -0.060 0.000 2.485 198 D HA 0.451 5.092 4.640 0.001 0.000 0.221 198 D C -0.272 175.932 176.300 -0.160 0.000 1.112 198 D CA -0.112 53.824 54.000 -0.107 0.000 0.911 198 D CB 0.991 41.767 40.800 -0.039 0.000 1.019 198 D HN 0.361 nan 8.370 nan 0.000 0.516 199 D N 0.294 120.585 120.400 -0.181 0.000 2.636 199 D HA 0.328 4.968 4.640 0.001 0.000 0.275 199 D C -0.565 175.602 176.300 -0.222 0.000 1.130 199 D CA -0.656 53.199 54.000 -0.243 0.000 1.031 199 D CB 1.290 42.034 40.800 -0.094 0.000 1.451 199 D HN -0.117 nan 8.370 nan 0.000 0.505 200 F N 0.630 120.587 119.950 0.011 0.000 2.496 200 F HA 0.286 4.814 4.527 0.001 0.000 0.344 200 F C -1.263 174.557 175.800 0.032 0.000 1.155 200 F CA -1.309 56.700 58.000 0.016 0.000 1.302 200 F CB -0.507 38.499 39.000 0.009 0.000 1.159 200 F HN 0.029 nan 8.300 nan 0.000 0.595 201 P HA -0.184 nan 4.420 nan 0.000 0.261 201 P C -0.854 176.567 177.300 0.202 0.000 1.158 201 P CA 0.362 63.579 63.100 0.196 0.000 0.758 201 P CB -0.095 31.702 31.700 0.162 0.000 0.763 202 Y N 3.882 124.244 120.300 0.103 0.000 2.632 202 Y HA 0.261 4.812 4.550 0.001 0.000 0.329 202 Y C 0.247 176.201 175.900 0.090 0.000 1.174 202 Y CA -0.129 58.036 58.100 0.107 0.000 1.469 202 Y CB 0.016 38.568 38.460 0.153 0.000 1.242 202 Y HN 0.469 nan 8.280 nan 0.000 0.540 203 A N 5.919 128.585 122.820 -0.256 0.000 2.311 203 A HA 0.700 5.021 4.320 0.001 0.000 0.334 203 A C -0.110 177.378 177.584 -0.160 0.000 1.139 203 A CA -0.322 51.649 52.037 -0.110 0.000 0.830 203 A CB 0.554 19.492 19.000 -0.104 0.000 1.234 203 A HN 1.055 nan 8.150 nan 0.000 0.483 204 N N -0.809 117.898 118.700 0.012 0.000 2.443 204 N HA -0.169 4.572 4.740 0.001 0.000 0.174 204 N C 0.627 176.239 175.510 0.170 0.000 0.877 204 N CA 1.262 54.337 53.050 0.043 0.000 0.929 204 N CB -1.520 36.945 38.487 -0.037 0.000 1.007 204 N HN 1.893 nan 8.380 nan 0.000 0.610 205 G N 1.377 110.254 108.800 0.128 0.000 2.420 205 G HA2 0.178 4.139 3.960 0.001 0.000 0.273 205 G HA3 0.178 4.139 3.960 0.001 0.000 0.273 205 G C 0.052 175.057 174.900 0.175 0.000 0.671 205 G CA 1.403 46.575 45.100 0.120 0.000 1.054 205 G HN 0.717 nan 8.290 nan 0.000 0.295 206 E N 1.908 122.171 120.200 0.105 0.000 2.522 206 E HA 0.160 4.511 4.350 0.001 0.000 0.315 206 E C -0.634 176.013 176.600 0.077 0.000 0.917 206 E CA -0.687 55.767 56.400 0.090 0.000 0.796 206 E CB 0.703 30.498 29.700 0.158 0.000 1.323 206 E HN 0.378 nan 8.360 nan 0.000 0.397 207 K N 3.291 123.735 120.400 0.073 0.000 3.016 207 K HA 0.341 4.662 4.320 0.001 0.000 0.226 207 K C 0.534 177.162 176.600 0.048 0.000 1.245 207 K CA 0.632 56.951 56.287 0.053 0.000 1.174 207 K CB -0.135 32.390 32.500 0.042 0.000 1.572 207 K HN 0.779 nan 8.250 nan 0.000 0.462 208 G N 1.004 109.834 108.800 0.050 0.000 2.176 208 G HA2 -0.302 3.659 3.960 0.001 0.000 0.232 208 G HA3 -0.302 3.659 3.960 0.001 0.000 0.232 208 G C -0.473 174.429 174.900 0.004 0.000 0.986 208 G CA -0.168 44.946 45.100 0.024 0.000 0.643 208 G HN 0.505 nan 8.290 nan 0.000 0.522 209 Y N 3.260 123.483 120.300 -0.129 0.000 2.650 209 Y HA 0.444 4.995 4.550 0.002 0.000 0.342 209 Y C 0.981 176.667 175.900 -0.357 0.000 1.110 209 Y CA 0.312 58.253 58.100 -0.265 0.000 1.438 209 Y CB 0.362 38.588 38.460 -0.390 0.000 1.181 209 Y HN 0.546 nan 8.280 nan 0.000 0.526 210 S N 2.222 117.752 115.700 -0.283 0.000 2.837 210 S HA 0.371 4.842 4.470 0.001 0.000 0.314 210 S C 0.665 175.195 174.600 -0.118 0.000 1.098 210 S CA -0.690 57.465 58.200 -0.074 0.000 0.903 210 S CB 1.114 64.360 63.200 0.077 0.000 1.310 210 S HN 0.738 nan 8.310 nan 0.000 0.581 211 N N -0.561 118.138 118.700 -0.001 0.000 2.443 211 N HA -0.029 4.712 4.740 0.001 0.000 0.184 211 N C 0.835 176.196 175.510 -0.249 0.000 1.037 211 N CA 1.040 54.036 53.050 -0.089 0.000 0.896 211 N CB -0.165 38.240 38.487 -0.136 0.000 0.959 211 N HN 0.587 nan 8.380 nan 0.000 0.442 212 W N 1.524 122.720 121.300 -0.175 0.000 2.379 212 W HA -0.074 4.587 4.660 0.001 0.000 0.307 212 W C 2.182 178.533 176.519 -0.280 0.000 1.200 212 W CA 0.535 57.761 57.345 -0.198 0.000 1.297 212 W CB -0.045 29.310 29.460 -0.175 0.000 1.140 212 W HN 0.019 nan 8.180 nan 0.000 0.507 213 E N -0.112 119.949 120.200 -0.232 0.000 2.106 213 E HA -0.180 4.170 4.350 0.001 0.000 0.192 213 E C 1.940 178.264 176.600 -0.460 0.000 0.984 213 E CA 0.920 57.013 56.400 -0.511 0.000 0.806 213 E CB -0.758 28.251 29.700 -1.151 0.000 0.750 213 E HN 0.091 nan 8.360 nan 0.000 0.458 214 L N 0.657 121.650 121.223 -0.384 0.000 2.056 214 L HA -0.160 4.181 4.340 0.001 0.000 0.207 214 L C 2.133 178.921 176.870 -0.137 0.000 1.078 214 L CA 2.065 56.864 54.840 -0.068 0.000 0.749 214 L CB -0.855 41.277 42.059 0.121 0.000 0.901 214 L HN 0.206 nan 8.230 nan 0.000 0.433 215 S N -0.558 115.038 115.700 -0.174 0.000 2.368 215 S HA -0.144 4.326 4.470 0.001 0.000 0.225 215 S C 2.117 176.636 174.600 -0.134 0.000 1.030 215 S CA 0.964 59.052 58.200 -0.186 0.000 0.999 215 S CB -1.028 62.020 63.200 -0.254 0.000 0.844 215 S HN 0.486 nan 8.310 nan 0.000 0.459 216 A N 2.069 124.834 122.820 -0.093 0.000 1.930 216 A HA -0.038 4.283 4.320 0.001 0.000 0.217 216 A C 1.938 179.488 177.584 -0.057 0.000 1.175 216 A CA 1.554 53.561 52.037 -0.051 0.000 0.627 216 A CB -0.881 18.104 19.000 -0.025 0.000 0.815 216 A HN 0.486 nan 8.150 nan 0.000 0.443 217 D N -0.417 119.941 120.400 -0.071 0.000 2.144 217 D HA -0.099 4.542 4.640 0.001 0.000 0.199 217 D C 2.184 178.435 176.300 -0.081 0.000 0.984 217 D CA 1.028 55.006 54.000 -0.037 0.000 0.834 217 D CB -0.266 40.551 40.800 0.028 0.000 0.955 217 D HN 0.426 nan 8.370 nan 0.000 0.465 218 R N 0.379 120.755 120.500 -0.205 0.000 2.090 218 R HA 0.062 4.402 4.340 0.001 0.000 0.228 218 R C 2.236 178.474 176.300 -0.104 0.000 1.110 218 R CA 1.010 56.870 56.100 -0.399 0.000 0.973 218 R CB -0.163 29.598 30.300 -0.898 0.000 0.869 218 R HN 0.082 nan 8.270 nan 0.000 0.440 219 A N 1.543 124.326 122.820 -0.061 0.000 1.877 219 A HA -0.189 4.132 4.320 0.001 0.000 0.216 219 A C 1.812 179.418 177.584 0.037 0.000 1.186 219 A CA 1.499 53.545 52.037 0.014 0.000 0.620 219 A CB -0.443 18.558 19.000 0.001 0.000 0.822 219 A HN 0.229 nan 8.150 nan 0.000 0.443 220 N N 0.067 118.779 118.700 0.020 0.000 2.270 220 N HA -0.045 4.695 4.740 0.001 0.000 0.181 220 N C 1.886 177.429 175.510 0.055 0.000 1.016 220 N CA 1.301 54.370 53.050 0.032 0.000 0.870 220 N CB -0.414 38.086 38.487 0.020 0.000 0.979 220 N HN 0.452 nan 8.380 nan 0.000 0.431 221 A N 0.388 123.252 122.820 0.073 0.000 1.933 221 A HA -0.074 4.246 4.320 0.001 0.000 0.218 221 A C 2.464 180.136 177.584 0.146 0.000 1.175 221 A CA 1.597 53.707 52.037 0.122 0.000 0.628 221 A CB -0.527 18.584 19.000 0.184 0.000 0.814 221 A HN 0.246 nan 8.150 nan 0.000 0.444 222 S N -0.926 114.878 115.700 0.173 0.000 2.383 222 S HA -0.122 4.349 4.470 0.001 0.000 0.227 222 S C 2.059 176.706 174.600 0.078 0.000 1.026 222 S CA 1.110 59.395 58.200 0.141 0.000 0.981 222 S CB -0.316 62.985 63.200 0.169 0.000 0.818 222 S HN 0.670 nan 8.310 nan 0.000 0.472 223 R N 1.440 121.980 120.500 0.066 0.000 2.083 223 R HA -0.041 4.300 4.340 0.001 0.000 0.237 223 R C 2.318 178.641 176.300 0.038 0.000 1.137 223 R CA 1.287 57.413 56.100 0.044 0.000 0.951 223 R CB -0.143 30.178 30.300 0.036 0.000 0.851 223 R HN 0.295 nan 8.270 nan 0.000 0.434 224 R N -0.032 120.494 120.500 0.043 0.000 2.120 224 R HA -0.088 4.253 4.340 0.001 0.000 0.234 224 R C 2.114 178.433 176.300 0.031 0.000 1.123 224 R CA 1.091 57.212 56.100 0.035 0.000 0.975 224 R CB -0.090 30.233 30.300 0.039 0.000 0.866 224 R HN 0.272 nan 8.270 nan 0.000 0.446 225 E N 0.943 121.164 120.200 0.035 0.000 2.072 225 E HA -0.108 4.243 4.350 0.001 0.000 0.191 225 E C 2.135 178.745 176.600 0.017 0.000 0.985 225 E CA 0.854 57.267 56.400 0.022 0.000 0.801 225 E CB -0.148 29.561 29.700 0.016 0.000 0.750 225 E HN 0.317 nan 8.360 nan 0.000 0.452 226 L N 0.285 121.521 121.223 0.021 0.000 2.046 226 L HA -0.178 4.162 4.340 0.001 0.000 0.208 226 L C 2.519 179.397 176.870 0.014 0.000 1.077 226 L CA 0.828 55.678 54.840 0.017 0.000 0.747 226 L CB -0.508 41.563 42.059 0.020 0.000 0.896 226 L HN -0.001 nan 8.230 nan 0.000 0.432 227 V N 0.030 119.954 119.914 0.017 0.000 2.295 227 V HA -0.301 3.820 4.120 0.001 0.000 0.246 227 V C 2.750 178.851 176.094 0.012 0.000 1.049 227 V CA 1.836 64.144 62.300 0.014 0.000 1.024 227 V CB -0.916 30.916 31.823 0.016 0.000 0.648 227 V HN 0.495 nan 8.190 nan 0.000 0.447 228 A N 0.511 123.338 122.820 0.013 0.000 1.940 228 A HA -0.101 4.220 4.320 0.001 0.000 0.219 228 A C 2.275 179.864 177.584 0.009 0.000 1.176 228 A CA 1.834 53.877 52.037 0.011 0.000 0.631 228 A CB -1.028 17.979 19.000 0.012 0.000 0.814 228 A HN 0.573 nan 8.150 nan 0.000 0.446 229 G N -2.183 106.622 108.800 0.008 0.000 2.848 229 G HA2 0.345 4.306 3.960 0.001 0.000 0.208 229 G HA3 0.345 4.306 3.960 0.001 0.000 0.208 229 G C 1.060 175.964 174.900 0.007 0.000 1.152 229 G CA 0.646 45.750 45.100 0.007 0.000 0.789 229 G HN 1.679 nan 8.290 nan 0.000 0.531 230 G N -1.195 107.610 108.800 0.007 0.000 2.192 230 G HA2 -0.171 3.790 3.960 0.001 0.000 0.193 230 G HA3 -0.171 3.790 3.960 0.001 0.000 0.193 230 G C 0.201 175.106 174.900 0.007 0.000 0.999 230 G CA -0.030 45.074 45.100 0.007 0.000 0.659 230 G HN 0.591 nan 8.290 nan 0.000 0.503 231 L N 2.594 123.822 121.223 0.008 0.000 2.455 231 L HA 0.448 4.789 4.340 0.001 0.000 0.272 231 L C 0.060 176.935 176.870 0.008 0.000 1.174 231 L CA -0.531 54.315 54.840 0.009 0.000 0.869 231 L CB 0.401 42.466 42.059 0.011 0.000 1.130 231 L HN 0.155 nan 8.230 nan 0.000 0.474 232 D N 4.081 124.485 120.400 0.007 0.000 2.458 232 D HA -0.021 4.620 4.640 0.001 0.000 0.243 232 D C 0.071 176.375 176.300 0.007 0.000 1.146 232 D CA 0.215 54.218 54.000 0.006 0.000 0.877 232 D CB 0.319 41.122 40.800 0.005 0.000 1.176 232 D HN 0.521 nan 8.370 nan 0.000 0.461 233 N N 0.542 119.246 118.700 0.007 0.000 2.479 233 N HA 0.139 4.879 4.740 0.001 0.000 0.257 233 N C 1.346 176.859 175.510 0.006 0.000 1.232 233 N CA 0.979 54.033 53.050 0.007 0.000 0.920 233 N CB 1.342 39.834 38.487 0.007 0.000 1.105 233 N HN 0.669 nan 8.380 nan 0.000 0.444 234 G N 2.204 111.008 108.800 0.006 0.000 2.284 234 G HA2 -0.248 3.712 3.960 0.001 0.000 0.230 234 G HA3 -0.248 3.712 3.960 0.001 0.000 0.230 234 G C 1.244 176.146 174.900 0.003 0.000 1.021 234 G CA 0.114 45.217 45.100 0.004 0.000 0.619 234 G HN 0.530 nan 8.290 nan 0.000 0.510 235 K N 0.370 120.773 120.400 0.004 0.000 2.063 235 K HA 0.071 4.391 4.320 0.001 0.000 0.208 235 K C 1.355 177.958 176.600 0.005 0.000 1.048 235 K CA 1.199 57.489 56.287 0.004 0.000 0.928 235 K CB -0.334 32.169 32.500 0.006 0.000 0.713 235 K HN 0.414 nan 8.250 nan 0.000 0.442 236 V N 2.920 122.839 119.914 0.007 0.000 2.470 236 V HA -0.048 4.072 4.120 0.001 0.000 0.276 236 V C 1.352 177.450 176.094 0.006 0.000 1.040 236 V CA 0.003 62.308 62.300 0.009 0.000 1.008 236 V CB 1.140 32.971 31.823 0.013 0.000 0.990 236 V HN 0.132 nan 8.190 nan 0.000 0.477 237 L N 5.986 127.211 121.223 0.003 0.000 2.298 237 L HA 0.323 4.664 4.340 0.001 0.000 0.209 237 L C 0.931 177.802 176.870 0.002 0.000 1.084 237 L CA 1.133 55.973 54.840 -0.000 0.000 0.816 237 L CB -0.167 41.889 42.059 -0.005 0.000 0.967 237 L HN 0.862 nan 8.230 nan 0.000 0.460 238 R N -1.218 119.286 120.500 0.006 0.000 2.690 238 R HA 0.604 4.945 4.340 0.001 0.000 0.269 238 R C -1.661 174.646 176.300 0.012 0.000 1.037 238 R CA -0.497 55.607 56.100 0.008 0.000 0.877 238 R CB 1.032 31.336 30.300 0.007 0.000 1.255 238 R HN -0.153 nan 8.270 nan 0.000 0.467 239 V N -0.698 119.224 119.914 0.013 0.000 2.715 239 V HA 0.882 5.003 4.120 0.001 0.000 0.310 239 V C -0.589 175.515 176.094 0.017 0.000 1.054 239 V CA -0.780 61.529 62.300 0.016 0.000 0.928 239 V CB 1.854 33.686 31.823 0.014 0.000 1.007 239 V HN 0.570 nan 8.190 nan 0.000 0.437 240 V N 2.475 122.400 119.914 0.019 0.000 2.876 240 V HA 0.962 5.083 4.120 0.001 0.000 0.312 240 V C 0.665 176.768 176.094 0.015 0.000 1.085 240 V CA 0.349 62.664 62.300 0.024 0.000 0.945 240 V CB 1.799 33.639 31.823 0.029 0.000 1.017 240 V HN 1.370 nan 8.190 nan 0.000 0.428 244 A N 2.144 124.721 122.820 -0.405 0.000 2.327 244 A HA 0.757 5.078 4.320 0.001 0.000 0.283 244 A C 0.937 178.467 177.584 -0.090 0.000 1.127 244 A CA 0.495 52.440 52.037 -0.153 0.000 0.810 244 A CB -0.014 18.944 19.000 -0.071 0.000 1.066 244 A HN 1.526 nan 8.150 nan 0.000 0.492 256 A N 0.358 123.151 122.820 -0.046 0.000 2.337 256 A HA 0.295 4.616 4.320 0.001 0.000 0.227 256 A C 0.778 178.275 177.584 -0.144 0.000 1.259 256 A CA -0.123 51.864 52.037 -0.083 0.000 0.870 256 A CB -0.230 18.727 19.000 -0.071 0.000 0.927 256 A HN 0.382 nan 8.150 nan 0.000 0.497 257 I N 1.534 122.005 120.570 -0.165 0.000 2.598 257 I HA 0.003 4.174 4.170 0.001 0.000 0.284 257 I C 0.076 176.127 176.117 -0.110 0.000 1.140 257 I CA 0.134 61.323 61.300 -0.185 0.000 1.420 257 I CB 0.335 38.247 38.000 -0.147 0.000 1.387 257 I HN 0.271 nan 8.210 nan 0.000 0.553 258 N N 7.560 126.199 118.700 -0.101 0.000 2.577 258 N HA 0.370 5.111 4.740 0.001 0.000 0.275 258 N C -1.307 174.179 175.510 -0.039 0.000 1.091 258 N CA -0.676 52.326 53.050 -0.081 0.000 0.843 258 N CB 1.041 39.465 38.487 -0.105 0.000 1.295 258 N HN 0.451 nan 8.380 nan 0.000 0.530 259 R N 2.384 122.871 120.500 -0.021 0.000 2.621 259 R HA 0.684 5.025 4.340 0.001 0.000 0.292 259 R C -0.493 175.829 176.300 0.038 0.000 0.969 259 R CA -0.854 55.263 56.100 0.029 0.000 0.887 259 R CB 2.430 32.763 30.300 0.054 0.000 1.180 259 R HN 0.700 nan 8.270 nan 0.000 0.450 260 R N 1.376 121.919 120.500 0.072 0.000 2.709 260 R HA 0.391 4.732 4.340 0.001 0.000 0.270 260 R C -1.480 174.886 176.300 0.111 0.000 1.038 260 R CA -0.962 55.181 56.100 0.072 0.000 0.872 260 R CB 0.879 31.174 30.300 -0.009 0.000 1.259 260 R HN 0.296 nan 8.270 nan 0.000 0.473 261 I N 1.881 122.520 120.570 0.115 0.000 2.378 261 I HA 0.336 4.507 4.170 0.001 0.000 0.291 261 I C -0.377 175.783 176.117 0.072 0.000 0.992 261 I CA -0.537 60.835 61.300 0.119 0.000 1.154 261 I CB 1.880 39.975 38.000 0.159 0.000 1.315 261 I HN 0.649 nan 8.210 nan 0.000 0.448 262 S N 7.262 122.999 115.700 0.063 0.000 2.454 262 S HA 0.597 5.068 4.470 0.001 0.000 0.306 262 S C -0.371 174.253 174.600 0.040 0.000 1.100 262 S CA -0.541 57.685 58.200 0.042 0.000 1.087 262 S CB 1.993 65.218 63.200 0.041 0.000 1.019 262 S HN 0.473 nan 8.310 nan 0.000 0.480 263 L N 4.293 125.534 121.223 0.030 0.000 2.345 263 L HA 0.559 4.900 4.340 0.001 0.000 0.274 263 L C -1.488 175.393 176.870 0.019 0.000 0.999 263 L CA -0.855 54.001 54.840 0.026 0.000 0.849 263 L CB 0.982 43.056 42.059 0.025 0.000 1.220 263 L HN 0.521 nan 8.230 nan 0.000 0.422 264 L N 6.424 127.657 121.223 0.018 0.000 2.276 264 L HA 0.415 4.756 4.340 0.001 0.000 0.286 264 L C -0.711 176.165 176.870 0.009 0.000 1.024 264 L CA -0.191 54.657 54.840 0.013 0.000 0.826 264 L CB 1.544 43.611 42.059 0.013 0.000 1.211 264 L HN 0.275 nan 8.230 nan 0.000 0.422 265 V N 7.007 126.926 119.914 0.007 0.000 2.387 265 V HA 0.190 4.311 4.120 0.001 0.000 0.260 265 V C 0.512 176.608 176.094 0.002 0.000 1.054 265 V CA -0.366 61.937 62.300 0.005 0.000 0.967 265 V CB 0.313 32.138 31.823 0.004 0.000 1.036 265 V HN 0.584 nan 8.190 nan 0.000 0.481 266 L N 5.586 126.809 121.223 -0.000 0.000 2.380 266 L HA 0.299 4.640 4.340 0.001 0.000 0.273 266 L C 0.705 177.571 176.870 -0.006 0.000 1.138 266 L CA -0.313 54.525 54.840 -0.004 0.000 0.832 266 L CB 0.459 42.514 42.059 -0.008 0.000 1.124 266 L HN 0.779 nan 8.230 nan 0.000 0.454 267 N N 1.593 120.289 118.700 -0.006 0.000 2.445 267 N HA 0.089 4.829 4.740 0.001 0.000 0.264 267 N C 0.497 175.999 175.510 -0.013 0.000 1.227 267 N CA -0.767 52.279 53.050 -0.007 0.000 0.963 267 N CB 0.658 39.142 38.487 -0.005 0.000 1.188 267 N HN 0.343 nan 8.380 nan 0.000 0.491 268 K N 0.324 120.716 120.400 -0.014 0.000 2.034 268 K HA -0.342 3.979 4.320 0.001 0.000 0.214 268 K C 1.880 178.463 176.600 -0.029 0.000 1.051 268 K CA 2.047 58.322 56.287 -0.021 0.000 0.931 268 K CB -0.539 31.952 32.500 -0.015 0.000 0.715 268 K HN 0.800 nan 8.250 nan 0.000 0.446 269 Q N -0.350 119.439 119.800 -0.018 0.000 1.998 269 Q HA -0.239 4.102 4.340 0.001 0.000 0.209 269 Q C 1.885 177.869 176.000 -0.027 0.000 1.002 269 Q CA 2.843 58.636 55.803 -0.017 0.000 0.858 269 Q CB -0.711 28.024 28.738 -0.005 0.000 0.932 269 Q HN 0.331 nan 8.270 nan 0.000 0.416 270 A N 0.430 123.238 122.820 -0.020 0.000 1.948 270 A HA -0.306 4.015 4.320 0.001 0.000 0.220 270 A C 2.046 179.608 177.584 -0.036 0.000 1.177 270 A CA 1.945 53.971 52.037 -0.019 0.000 0.636 270 A CB -1.032 17.962 19.000 -0.010 0.000 0.815 270 A HN 0.763 nan 8.150 nan 0.000 0.449 271 E N -0.734 119.441 120.200 -0.043 0.000 2.051 271 E HA -0.257 4.094 4.350 0.001 0.000 0.192 271 E C 2.034 178.571 176.600 -0.105 0.000 0.991 271 E CA 1.388 57.755 56.400 -0.056 0.000 0.799 271 E CB -0.181 29.491 29.700 -0.047 0.000 0.748 271 E HN 0.609 nan 8.360 nan 0.000 0.449 272 Q N 0.149 119.865 119.800 -0.140 0.000 2.079 272 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 272 Q C 2.233 178.020 176.000 -0.354 0.000 0.974 272 Q CA 1.383 57.009 55.803 -0.295 0.000 0.840 272 Q CB -0.460 28.132 28.738 -0.244 0.000 0.898 272 Q HN 0.418 nan 8.270 nan 0.000 0.430 273 A N 0.973 123.707 122.820 -0.143 0.000 1.940 273 A HA -0.147 4.174 4.320 0.001 0.000 0.219 273 A C 2.168 179.735 177.584 -0.029 0.000 1.176 273 A CA 1.100 53.113 52.037 -0.041 0.000 0.631 273 A CB -0.628 18.372 19.000 -0.001 0.000 0.814 273 A HN 0.307 nan 8.150 nan 0.000 0.446 274 I N -0.561 119.977 120.570 -0.052 0.000 2.286 274 I HA -0.206 3.965 4.170 0.001 0.000 0.245 274 I C 2.213 178.312 176.117 -0.029 0.000 1.104 274 I CA 0.938 62.222 61.300 -0.027 0.000 1.397 274 I CB -0.281 37.704 38.000 -0.025 0.000 1.072 274 I HN 0.274 nan 8.210 nan 0.000 0.417 275 L N -0.233 120.938 121.223 -0.086 0.000 2.201 275 L HA -0.203 4.138 4.340 0.001 0.000 0.212 275 L C 2.562 179.450 176.870 0.030 0.000 1.105 275 L CA 0.962 55.762 54.840 -0.066 0.000 0.775 275 L CB -0.794 41.185 42.059 -0.133 0.000 0.913 275 L HN 0.343 nan 8.230 nan 0.000 0.440 276 H N -0.657 118.413 119.070 0.001 0.000 2.403 276 H HA -0.095 4.462 4.556 0.001 0.000 0.298 276 H C 2.042 177.369 175.328 -0.001 0.000 1.059 276 H CA 1.040 57.088 56.048 0.000 0.000 1.363 276 H CB 0.087 29.850 29.762 0.000 0.000 1.410 276 H HN 0.385 nan 8.280 nan 0.000 0.528 277 E N 0.506 120.781 120.200 0.126 0.000 2.274 277 E HA -0.098 4.253 4.350 0.001 0.000 0.194 277 E C 0.888 177.514 176.600 0.043 0.000 0.996 277 E CA 0.418 56.857 56.400 0.066 0.000 0.840 277 E CB 0.237 29.964 29.700 0.045 0.000 0.772 277 E HN 0.314 nan 8.360 nan 0.000 0.491 278 N N 0.122 118.848 118.700 0.043 0.000 2.254 278 N HA 0.110 4.851 4.740 0.001 0.000 0.190 278 N C -0.083 175.444 175.510 0.029 0.000 1.107 278 N CA 0.267 53.333 53.050 0.027 0.000 0.869 278 N CB 0.902 39.398 38.487 0.016 0.000 0.983 278 N HN 0.068 nan 8.380 nan 0.000 0.487 279 A N 1.152 124.001 122.820 0.047 0.000 2.332 279 A HA 0.152 4.473 4.320 0.001 0.000 0.258 279 A C 1.194 178.792 177.584 0.023 0.000 1.087 279 A CA -0.282 51.780 52.037 0.041 0.000 0.802 279 A CB 0.510 19.550 19.000 0.066 0.000 1.042 279 A HN 0.299 nan 8.150 nan 0.000 0.489 280 E N 0.904 121.113 120.200 0.015 0.000 2.216 280 E HA -0.014 4.337 4.350 0.001 0.000 0.192 280 E C 0.656 177.258 176.600 0.003 0.000 0.988 280 E CA 0.843 57.246 56.400 0.006 0.000 0.834 280 E CB -0.351 29.352 29.700 0.003 0.000 0.772 280 E HN 0.543 nan 8.360 nan 0.000 0.479 281 S N 0.857 116.560 115.700 0.004 0.000 2.606 281 S HA 0.142 4.613 4.470 0.001 0.000 0.257 281 S C 0.114 174.704 174.600 -0.016 0.000 1.327 281 S CA -0.565 57.632 58.200 -0.006 0.000 0.984 281 S CB 0.536 63.732 63.200 -0.007 0.000 0.941 281 S HN 0.154 nan 8.310 nan 0.000 0.576 282 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 282 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 282 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 282 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 282 Q HN 0.000 nan 8.270 nan 0.000 0.481