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 2x1w_1_N DATA FIRST_RESID 124 DATA SEQUENCE PFIXXXXXQH GVVYITENKN KTVVIPcLGS ISNLNVSLCA RYPEKRFVPD DATA SEQUENCE GNRISWDSKK GFTIPSYMIS YAGMVFcEAK INDESYQSIM YIVVVVGYRI DATA SEQUENCE YDVVLSPSHG IELSVGEKLV LNcTARTELN VGIDFNWEYP SSXXXXKKLV DATA SEQUENCE NRDLKTQSGS EMKKFLSTLT IDGVTRSDQG LYTcAASSGL MTKKNSTFVR DATA SEQUENCE VHE 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 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P C 0.000 177.080 177.300 -0.366 0.000 1.155 124 P CA 0.000 62.875 63.100 -0.376 0.000 0.800 124 P CB 0.000 31.311 31.700 -0.648 0.000 0.726 125 F N 0.748 120.746 119.950 0.080 0.000 2.443 125 F HA 0.484 5.017 4.527 0.010 0.000 0.335 125 F C 0.948 176.811 175.800 0.104 0.000 1.104 125 F CA -1.074 57.008 58.000 0.136 0.000 1.013 125 F CB 0.702 39.800 39.000 0.163 0.000 1.136 125 F HN -0.295 nan 8.300 nan 0.000 0.470 133 H N -1.994 116.982 119.070 -0.158 0.000 3.060 133 H HA 0.742 5.304 4.556 0.011 0.000 0.330 133 H C -0.464 174.705 175.328 -0.265 0.000 1.305 133 H CA -0.639 55.269 56.048 -0.233 0.000 1.209 133 H CB 0.869 30.538 29.762 -0.156 0.000 1.913 133 H HN 0.310 nan 8.280 nan 0.000 0.534 134 G N 0.067 108.642 108.800 -0.374 0.000 3.108 134 G HA2 0.631 4.596 3.960 0.009 0.000 0.268 134 G HA3 0.631 4.596 3.960 0.009 0.000 0.268 134 G C -1.387 173.519 174.900 0.010 0.000 1.361 134 G CA -0.778 44.140 45.100 -0.303 0.000 1.047 134 G HN 0.669 nan 8.290 nan 0.000 0.540 135 V N -0.662 119.301 119.914 0.082 0.000 2.808 135 V HA 0.550 4.676 4.120 0.009 0.000 0.308 135 V C -0.749 175.245 176.094 -0.167 0.000 1.099 135 V CA -0.689 61.559 62.300 -0.086 0.000 0.920 135 V CB 1.840 33.481 31.823 -0.304 0.000 1.014 135 V HN 0.556 nan 8.190 nan 0.000 0.425 136 V N 4.078 123.843 119.914 -0.248 0.000 2.407 136 V HA 0.457 4.582 4.120 0.009 0.000 0.291 136 V C -1.206 174.720 176.094 -0.280 0.000 1.018 136 V CA -0.685 61.485 62.300 -0.216 0.000 0.842 136 V CB 1.287 33.037 31.823 -0.121 0.000 0.996 136 V HN 0.751 nan 8.190 nan 0.000 0.426 137 Y N 4.882 125.194 120.300 0.021 0.000 2.350 137 Y HA 0.566 5.120 4.550 0.007 0.000 0.340 137 Y C 0.362 176.265 175.900 0.006 0.000 1.006 137 Y CA -0.651 57.457 58.100 0.015 0.000 1.166 137 Y CB 0.969 39.435 38.460 0.009 0.000 1.168 137 Y HN 0.448 nan 8.280 nan 0.000 0.502 138 I N 2.152 122.813 120.570 0.152 0.000 2.412 138 I HA 0.103 4.278 4.170 0.009 0.000 0.296 138 I C 1.237 177.417 176.117 0.106 0.000 0.987 138 I CA -0.332 61.024 61.300 0.094 0.000 1.180 138 I CB 2.145 40.180 38.000 0.058 0.000 1.340 138 I HN 0.668 nan 8.210 nan 0.000 0.455 139 T N 2.744 117.352 114.554 0.091 0.000 3.023 139 T HA -0.104 4.251 4.350 0.009 0.000 0.266 139 T C 1.253 176.024 174.700 0.119 0.000 1.093 139 T CA 1.514 63.676 62.100 0.103 0.000 1.129 139 T CB -0.103 68.817 68.868 0.086 0.000 0.899 139 T HN 0.754 nan 8.240 nan 0.000 0.491 140 E N 0.806 121.069 120.200 0.106 0.000 3.916 140 E HA -0.210 4.145 4.350 0.009 0.000 0.331 140 E C -0.144 176.518 176.600 0.103 0.000 0.729 140 E CA 0.955 57.418 56.400 0.106 0.000 1.222 140 E CB -2.323 27.437 29.700 0.100 0.000 1.633 140 E HN 0.615 nan 8.360 nan 0.000 0.437 141 N N 1.285 120.047 118.700 0.104 0.000 2.434 141 N HA -0.039 4.707 4.740 0.009 0.000 0.268 141 N C 0.259 175.825 175.510 0.093 0.000 1.256 141 N CA 0.836 53.941 53.050 0.090 0.000 0.914 141 N CB 0.617 39.158 38.487 0.090 0.000 1.088 141 N HN 0.295 nan 8.380 nan 0.000 0.478 142 K N 2.801 123.236 120.400 0.059 0.000 2.668 142 K HA 0.012 4.337 4.320 0.009 0.000 0.204 142 K C 0.171 176.770 176.600 -0.003 0.000 1.016 142 K CA 0.156 56.458 56.287 0.025 0.000 1.131 142 K CB 0.115 32.572 32.500 -0.071 0.000 0.891 142 K HN 0.469 nan 8.250 nan 0.000 0.499 143 N N 0.013 118.759 118.700 0.077 0.000 1.885 143 N HA -0.007 4.738 4.740 0.009 0.000 0.229 143 N C -0.976 174.594 175.510 0.100 0.000 1.411 143 N CA 0.002 53.104 53.050 0.087 0.000 0.790 143 N CB 0.490 38.989 38.487 0.021 0.000 1.064 143 N HN -0.059 nan 8.380 nan 0.000 0.492 144 K N 1.551 122.003 120.400 0.088 0.000 2.270 144 K HA 0.250 4.575 4.320 0.009 0.000 0.276 144 K C 0.112 176.749 176.600 0.062 0.000 1.023 144 K CA -0.107 56.218 56.287 0.063 0.000 0.955 144 K CB 0.659 33.190 32.500 0.052 0.000 0.975 144 K HN 0.146 nan 8.250 nan 0.000 0.471 145 T N -0.207 114.368 114.554 0.034 0.000 2.874 145 T HA 0.573 4.929 4.350 0.009 0.000 0.281 145 T C -0.274 174.429 174.700 0.004 0.000 0.994 145 T CA -0.864 61.244 62.100 0.012 0.000 1.015 145 T CB 1.136 70.002 68.868 -0.003 0.000 1.028 145 T HN 0.187 nan 8.240 nan 0.000 0.523 146 V N 1.206 121.114 119.914 -0.010 0.000 2.823 146 V HA 0.573 4.698 4.120 0.009 0.000 0.312 146 V C -0.616 175.470 176.094 -0.013 0.000 1.072 146 V CA -0.885 61.409 62.300 -0.010 0.000 0.937 146 V CB 2.373 34.185 31.823 -0.018 0.000 1.013 146 V HN 0.922 nan 8.190 nan 0.000 0.430 147 V N 5.141 125.044 119.914 -0.019 0.000 2.378 147 V HA 0.476 4.601 4.120 0.009 0.000 0.288 147 V C -0.405 175.650 176.094 -0.064 0.000 1.016 147 V CA -0.477 61.812 62.300 -0.019 0.000 0.840 147 V CB 1.378 33.187 31.823 -0.023 0.000 0.994 147 V HN 0.657 nan 8.190 nan 0.000 0.431 148 I N 7.779 128.303 120.570 -0.077 0.000 2.337 148 I HA 0.302 4.478 4.170 0.009 0.000 0.291 148 I C -2.049 173.957 176.117 -0.185 0.000 1.046 148 I CA -1.715 59.417 61.300 -0.280 0.000 1.324 148 I CB 1.109 38.890 38.000 -0.365 0.000 1.409 148 I HN 0.429 nan 8.210 nan 0.000 0.494 149 P HA 0.108 nan 4.420 nan 0.000 0.226 149 P C -0.569 176.804 177.300 0.122 0.000 1.783 149 P CA -0.230 62.869 63.100 -0.003 0.000 0.980 149 P CB -0.264 31.469 31.700 0.054 0.000 1.967 150 c N 3.298 122.007 118.600 0.181 0.000 2.262 150 c HA 0.185 4.760 4.570 0.009 0.000 0.413 150 c C 0.856 175.305 174.090 0.598 0.000 1.019 150 c CA -0.606 55.931 56.329 0.347 0.000 1.320 150 c CB -1.752 40.912 42.510 0.256 0.000 1.657 150 c HN 0.371 nan 8.230 nan 0.000 0.510 151 L N 2.453 123.930 121.223 0.424 0.000 2.485 151 L HA 0.310 4.656 4.340 0.009 0.000 0.275 151 L C 0.956 178.103 176.870 0.461 0.000 1.207 151 L CA 1.094 56.129 54.840 0.326 0.000 0.855 151 L CB 0.368 42.540 42.059 0.189 0.000 1.114 151 L HN 0.717 nan 8.230 nan 0.000 0.485 152 G N 1.477 110.467 108.800 0.316 0.000 2.420 152 G HA2 0.435 4.400 3.960 0.009 0.000 0.331 152 G HA3 0.435 4.400 3.960 0.009 0.000 0.331 152 G C 0.343 175.323 174.900 0.134 0.000 1.168 152 G CA -0.295 45.005 45.100 0.333 0.000 0.936 152 G HN 0.691 nan 8.290 nan 0.000 0.479 153 S N 0.175 115.917 115.700 0.071 0.000 2.456 153 S HA 0.110 4.585 4.470 0.009 0.000 0.224 153 S C 0.537 175.151 174.600 0.023 0.000 1.035 153 S CA 0.454 58.669 58.200 0.024 0.000 0.940 153 S CB 0.034 63.225 63.200 -0.015 0.000 0.799 153 S HN 0.409 nan 8.310 nan 0.000 0.508 154 I N 2.314 122.910 120.570 0.043 0.000 2.371 154 I HA 0.197 4.373 4.170 0.009 0.000 0.282 154 I C 1.156 177.355 176.117 0.137 0.000 1.031 154 I CA -0.307 61.022 61.300 0.047 0.000 1.180 154 I CB 1.257 39.255 38.000 -0.004 0.000 1.336 154 I HN 0.063 nan 8.210 nan 0.000 0.467 155 S N 3.130 118.884 115.700 0.091 0.000 2.493 155 S HA -0.106 4.369 4.470 0.009 0.000 0.243 155 S C 0.886 175.588 174.600 0.171 0.000 0.991 155 S CA 0.949 59.203 58.200 0.089 0.000 0.957 155 S CB -0.487 62.714 63.200 0.002 0.000 0.756 155 S HN 0.609 nan 8.310 nan 0.000 0.521 156 N N 1.463 120.246 118.700 0.139 0.000 3.170 156 N HA 0.473 5.218 4.740 0.009 0.000 0.305 156 N C -1.324 174.249 175.510 0.106 0.000 1.499 156 N CA -0.274 52.849 53.050 0.121 0.000 1.110 156 N CB 0.779 39.300 38.487 0.058 0.000 1.390 156 N HN 0.316 nan 8.380 nan 0.000 0.508 157 L N 0.949 122.280 121.223 0.180 0.000 2.362 157 L HA 0.504 4.849 4.340 0.009 0.000 0.275 157 L C -0.816 175.954 176.870 -0.166 0.000 0.998 157 L CA -0.632 54.179 54.840 -0.047 0.000 0.820 157 L CB 1.380 43.333 42.059 -0.176 0.000 1.270 157 L HN 0.120 nan 8.230 nan 0.000 0.415 158 N N 4.270 122.880 118.700 -0.150 0.000 2.439 158 N HA 0.281 5.026 4.740 0.009 0.000 0.243 158 N C -0.974 174.423 175.510 -0.188 0.000 1.088 158 N CA -0.074 52.907 53.050 -0.115 0.000 0.940 158 N CB 1.099 39.563 38.487 -0.039 0.000 1.180 158 N HN 0.321 nan 8.380 nan 0.000 0.505 159 V N 1.285 121.032 119.914 -0.279 0.000 2.435 159 V HA 0.471 4.596 4.120 0.009 0.000 0.290 159 V C 0.444 176.574 176.094 0.061 0.000 1.030 159 V CA -0.757 61.385 62.300 -0.264 0.000 0.881 159 V CB 1.479 32.798 31.823 -0.841 0.000 0.983 159 V HN 0.648 nan 8.190 nan 0.000 0.445 160 S N 4.890 120.608 115.700 0.030 0.000 2.621 160 S HA 0.834 5.310 4.470 0.009 0.000 0.302 160 S C -1.015 173.416 174.600 -0.283 0.000 1.093 160 S CA -0.765 57.438 58.200 0.005 0.000 1.017 160 S CB 1.949 65.135 63.200 -0.023 0.000 1.077 160 S HN 0.582 nan 8.310 nan 0.000 0.517 161 L N 1.966 122.879 121.223 -0.517 0.000 2.298 161 L HA 0.601 4.946 4.340 0.009 0.000 0.284 161 L C -1.050 175.516 176.870 -0.506 0.000 1.013 161 L CA -0.287 54.120 54.840 -0.722 0.000 0.824 161 L CB 0.565 41.894 42.059 -1.218 0.000 1.221 161 L HN 0.983 nan 8.230 nan 0.000 0.418 162 C N 4.299 123.158 119.300 -0.735 0.000 2.350 162 C HA 0.927 5.393 4.460 0.009 0.000 0.348 162 C C 0.544 175.102 174.990 -0.720 0.000 1.260 162 C CA -0.558 57.983 59.018 -0.795 0.000 1.966 162 C CB 0.149 27.226 27.740 -1.105 0.000 2.380 162 C HN 0.964 nan 8.230 nan 0.000 0.535 163 A N 3.566 126.144 122.820 -0.404 0.000 2.454 163 A HA 1.021 5.346 4.320 0.009 0.000 0.302 163 A C -0.683 176.779 177.584 -0.204 0.000 1.079 163 A CA -0.752 51.131 52.037 -0.257 0.000 0.731 163 A CB 1.295 20.248 19.000 -0.079 0.000 1.299 163 A HN 1.002 nan 8.150 nan 0.000 0.413 164 R N 0.152 120.505 120.500 -0.244 0.000 2.663 164 R HA 0.636 4.981 4.340 0.009 0.000 0.267 164 R C -2.169 174.062 176.300 -0.114 0.000 1.038 164 R CA -0.757 55.128 56.100 -0.358 0.000 0.886 164 R CB 0.820 30.497 30.300 -1.039 0.000 1.249 164 R HN 0.528 nan 8.270 nan 0.000 0.463 165 Y N 0.605 120.977 120.300 0.121 0.000 2.509 165 Y HA 0.523 5.079 4.550 0.009 0.000 0.341 165 Y C -2.003 174.081 175.900 0.306 0.000 1.038 165 Y CA -2.330 55.878 58.100 0.180 0.000 1.089 165 Y CB 1.600 40.120 38.460 0.099 0.000 1.241 165 Y HN 0.520 nan 8.280 nan 0.000 0.468 166 P HA 0.108 nan 4.420 nan 0.000 0.273 166 P C -1.013 176.370 177.300 0.138 0.000 1.250 166 P CA -0.570 62.673 63.100 0.239 0.000 0.793 166 P CB 0.605 32.347 31.700 0.070 0.000 1.011 167 E N 0.951 121.169 120.200 0.031 0.000 2.290 167 E HA 0.157 4.512 4.350 0.009 0.000 0.277 167 E C -0.244 176.289 176.600 -0.111 0.000 1.035 167 E CA 0.150 56.496 56.400 -0.088 0.000 0.873 167 E CB 0.360 30.010 29.700 -0.083 0.000 1.029 167 E HN 0.233 nan 8.360 nan 0.000 0.419 168 K N 2.661 122.952 120.400 -0.180 0.000 2.477 168 K HA 0.476 4.802 4.320 0.009 0.000 0.255 168 K C -0.723 175.535 176.600 -0.569 0.000 0.952 168 K CA -0.927 55.131 56.287 -0.381 0.000 0.826 168 K CB 2.586 34.833 32.500 -0.422 0.000 1.331 168 K HN 0.283 nan 8.250 nan 0.000 0.437 169 R N 2.221 122.306 120.500 -0.692 0.000 2.532 169 R HA 0.387 4.733 4.340 0.009 0.000 0.297 169 R C -1.613 174.299 176.300 -0.647 0.000 0.984 169 R CA -0.503 55.254 56.100 -0.573 0.000 0.884 169 R CB 0.730 30.850 30.300 -0.299 0.000 1.182 169 R HN 0.397 nan 8.270 nan 0.000 0.442 170 F N 3.830 123.712 119.950 -0.113 0.000 2.402 170 F HA 0.381 4.912 4.527 0.008 0.000 0.355 170 F C -0.007 175.853 175.800 0.099 0.000 1.123 170 F CA -0.787 57.204 58.000 -0.014 0.000 1.021 170 F CB 1.915 40.908 39.000 -0.011 0.000 1.160 170 F HN 0.061 nan 8.300 nan 0.000 0.451 171 V N 4.656 124.737 119.914 0.279 0.000 2.539 171 V HA 0.412 4.537 4.120 0.009 0.000 0.292 171 V C -2.093 174.154 176.094 0.255 0.000 1.045 171 V CA -2.171 60.276 62.300 0.245 0.000 0.945 171 V CB 1.663 33.562 31.823 0.126 0.000 0.993 171 V HN 0.479 nan 8.190 nan 0.000 0.464 172 P HA 0.132 nan 4.420 nan 0.000 0.267 172 P C -0.371 176.965 177.300 0.059 0.000 1.209 172 P CA -0.041 63.095 63.100 0.060 0.000 0.763 172 P CB 0.324 32.026 31.700 0.003 0.000 0.816 173 D N 1.904 122.331 120.400 0.044 0.000 2.340 173 D HA 0.125 4.770 4.640 0.009 0.000 0.217 173 D C 1.445 177.759 176.300 0.023 0.000 1.081 173 D CA 0.178 54.203 54.000 0.042 0.000 0.842 173 D CB -0.428 40.401 40.800 0.050 0.000 0.934 173 D HN 0.508 nan 8.370 nan 0.000 0.511 174 G N 0.162 108.967 108.800 0.008 0.000 2.253 174 G HA2 -0.412 3.553 3.960 0.009 0.000 0.251 174 G HA3 -0.412 3.553 3.960 0.009 0.000 0.251 174 G C 0.905 175.800 174.900 -0.007 0.000 0.998 174 G CA 0.566 45.666 45.100 0.001 0.000 0.621 174 G HN 0.556 nan 8.290 nan 0.000 0.524 175 N N -0.139 118.559 118.700 -0.004 0.000 2.378 175 N HA 0.195 4.941 4.740 0.009 0.000 0.225 175 N C 2.237 177.737 175.510 -0.015 0.000 1.153 175 N CA 0.745 53.792 53.050 -0.004 0.000 1.134 175 N CB -0.153 38.339 38.487 0.009 0.000 1.490 175 N HN 0.067 nan 8.380 nan 0.000 0.541 176 R N 0.208 120.705 120.500 -0.006 0.000 2.066 176 R HA 0.140 4.485 4.340 0.009 0.000 0.232 176 R C 0.263 176.535 176.300 -0.046 0.000 1.131 176 R CA 0.722 56.814 56.100 -0.013 0.000 0.955 176 R CB -0.885 29.421 30.300 0.010 0.000 0.851 176 R HN 0.443 nan 8.270 nan 0.000 0.432 177 I N 2.024 122.565 120.570 -0.047 0.000 2.315 177 I HA 0.099 4.274 4.170 0.009 0.000 0.291 177 I C 0.291 176.294 176.117 -0.190 0.000 1.006 177 I CA -0.271 60.973 61.300 -0.094 0.000 1.265 177 I CB 1.357 39.370 38.000 0.021 0.000 1.387 177 I HN 0.071 nan 8.210 nan 0.000 0.475 178 S N 4.475 119.949 115.700 -0.377 0.000 2.671 178 S HA 0.671 5.146 4.470 0.009 0.000 0.277 178 S C -1.772 172.539 174.600 -0.482 0.000 1.165 178 S CA -0.883 57.121 58.200 -0.326 0.000 0.822 178 S CB 2.127 65.227 63.200 -0.167 0.000 1.150 178 S HN 0.641 nan 8.310 nan 0.000 0.479 179 W N 1.239 122.303 121.300 -0.392 0.000 3.036 179 W HA 0.540 5.205 4.660 0.008 0.000 0.337 179 W C -0.697 175.763 176.519 -0.097 0.000 1.055 179 W CA -0.357 56.838 57.345 -0.251 0.000 1.248 179 W CB 1.940 31.330 29.460 -0.117 0.000 1.335 179 W HN 0.836 nan 8.180 nan 0.000 0.446 180 D N 2.198 122.200 120.400 -0.664 0.000 2.360 180 D HA -0.020 4.626 4.640 0.009 0.000 0.210 180 D C 1.776 177.574 176.300 -0.838 0.000 1.047 180 D CA 1.573 55.238 54.000 -0.558 0.000 0.854 180 D CB 0.628 41.226 40.800 -0.337 0.000 0.936 180 D HN 0.450 nan 8.370 nan 0.000 0.514 181 S N -0.923 113.781 115.700 -1.660 0.000 1.906 181 S HA -0.285 4.190 4.470 0.009 0.000 0.229 181 S C 1.495 175.790 174.600 -0.509 0.000 1.003 181 S CA 1.918 59.320 58.200 -1.330 0.000 1.559 181 S CB -1.095 61.591 63.200 -0.857 0.000 2.023 181 S HN 0.294 nan 8.310 nan 0.000 0.555 182 K N 0.741 120.908 120.400 -0.388 0.000 2.166 182 K HA 0.214 4.540 4.320 0.009 0.000 0.201 182 K C 2.128 178.625 176.600 -0.171 0.000 1.052 182 K CA 1.182 57.346 56.287 -0.205 0.000 0.969 182 K CB -0.255 32.150 32.500 -0.159 0.000 0.761 182 K HN 0.605 nan 8.250 nan 0.000 0.459 183 K N -0.228 120.037 120.400 -0.224 0.000 2.108 183 K HA 0.107 4.432 4.320 0.009 0.000 0.204 183 K C 1.041 177.562 176.600 -0.133 0.000 1.036 183 K CA 0.831 57.027 56.287 -0.153 0.000 0.965 183 K CB 0.398 32.809 32.500 -0.147 0.000 0.804 183 K HN 0.230 nan 8.250 nan 0.000 0.454 184 G N 0.561 109.215 108.800 -0.242 0.000 2.270 184 G HA2 -0.092 3.873 3.960 0.009 0.000 0.268 184 G HA3 -0.092 3.873 3.960 0.009 0.000 0.268 184 G C -1.820 173.100 174.900 0.033 0.000 1.312 184 G CA -0.934 44.127 45.100 -0.066 0.000 1.050 184 G HN 0.083 nan 8.290 nan 0.000 0.474 185 F N 2.129 122.203 119.950 0.207 0.000 2.420 185 F HA 0.639 5.172 4.527 0.010 0.000 0.352 185 F C 0.626 176.456 175.800 0.050 0.000 1.108 185 F CA 0.104 58.255 58.000 0.251 0.000 1.162 185 F CB 1.557 40.695 39.000 0.230 0.000 1.118 185 F HN 0.381 nan 8.300 nan 0.000 0.510 186 T N 7.895 122.378 114.554 -0.118 0.000 2.758 186 T HA 0.578 4.933 4.350 0.009 0.000 0.285 186 T C -0.805 173.873 174.700 -0.036 0.000 0.981 186 T CA -0.441 61.626 62.100 -0.055 0.000 0.965 186 T CB 0.813 69.615 68.868 -0.110 0.000 0.927 186 T HN 0.576 nan 8.240 nan 0.000 0.448 187 I N 3.957 124.550 120.570 0.039 0.000 2.752 187 I HA 0.411 4.586 4.170 0.009 0.000 0.295 187 I C -2.757 173.301 176.117 -0.098 0.000 1.219 187 I CA -3.131 58.161 61.300 -0.012 0.000 1.030 187 I CB 2.883 40.915 38.000 0.054 0.000 1.259 187 I HN 0.340 nan 8.210 nan 0.000 0.423 188 P HA 0.049 nan 4.420 nan 0.000 0.262 188 P C 0.545 177.691 177.300 -0.257 0.000 1.199 188 P CA 0.131 63.131 63.100 -0.167 0.000 0.763 188 P CB 0.625 32.173 31.700 -0.253 0.000 0.790 189 S N 3.180 118.837 115.700 -0.072 0.000 2.420 189 S HA -0.268 4.207 4.470 0.009 0.000 0.237 189 S C 1.708 176.283 174.600 -0.041 0.000 1.023 189 S CA 1.322 59.492 58.200 -0.050 0.000 0.991 189 S CB -1.531 61.687 63.200 0.030 0.000 0.792 189 S HN 0.590 nan 8.310 nan 0.000 0.488 190 Y N 0.520 120.811 120.300 -0.016 0.000 2.571 190 Y HA 0.310 4.865 4.550 0.008 0.000 0.294 190 Y C 1.967 177.878 175.900 0.017 0.000 1.141 190 Y CA 0.301 58.408 58.100 0.012 0.000 1.308 190 Y CB -0.653 37.816 38.460 0.015 0.000 1.002 190 Y HN 0.179 nan 8.280 nan 0.000 0.551 191 M N 0.686 119.927 119.600 -0.599 0.000 2.447 191 M HA 0.120 4.605 4.480 0.009 0.000 0.264 191 M C 1.386 177.611 176.300 -0.126 0.000 1.095 191 M CA 1.190 56.185 55.300 -0.507 0.000 1.125 191 M CB 0.076 32.093 32.600 -0.973 0.000 1.389 191 M HN 0.563 nan 8.290 nan 0.000 0.459 192 I N -3.227 117.261 120.570 -0.137 0.000 4.050 192 I HA 0.247 4.422 4.170 0.009 0.000 0.327 192 I C 1.548 177.567 176.117 -0.164 0.000 1.473 192 I CA -0.090 61.143 61.300 -0.111 0.000 1.124 192 I CB 0.078 37.968 38.000 -0.184 0.000 1.129 192 I HN 0.013 nan 8.210 nan 0.000 0.428 193 S N 0.819 116.518 115.700 -0.001 0.000 2.522 193 S HA -0.155 4.321 4.470 0.009 0.000 0.227 193 S C 1.863 176.485 174.600 0.037 0.000 0.986 193 S CA 0.695 58.905 58.200 0.018 0.000 0.929 193 S CB -0.887 62.366 63.200 0.088 0.000 0.769 193 S HN 0.787 nan 8.310 nan 0.000 0.529 194 Y N 1.544 121.877 120.300 0.054 0.000 2.475 194 Y HA 0.613 5.168 4.550 0.008 0.000 0.289 194 Y C 0.874 176.810 175.900 0.061 0.000 1.121 194 Y CA -0.634 57.504 58.100 0.063 0.000 1.257 194 Y CB -0.706 37.797 38.460 0.072 0.000 1.026 194 Y HN 0.360 nan 8.280 nan 0.000 0.555 195 A N 1.106 123.397 122.820 -0.882 0.000 2.302 195 A HA 0.560 4.885 4.320 0.009 0.000 0.285 195 A C 1.629 179.062 177.584 -0.251 0.000 1.105 195 A CA -0.015 51.565 52.037 -0.761 0.000 0.816 195 A CB 0.399 18.828 19.000 -0.952 0.000 1.067 195 A HN 0.534 nan 8.150 nan 0.000 0.489 196 G N 0.651 109.387 108.800 -0.106 0.000 2.395 196 G HA2 0.256 4.221 3.960 0.009 0.000 0.214 196 G HA3 0.256 4.221 3.960 0.009 0.000 0.214 196 G C 0.596 175.476 174.900 -0.033 0.000 1.177 196 G CA 1.232 46.321 45.100 -0.018 0.000 0.794 196 G HN 0.974 nan 8.290 nan 0.000 0.532 197 M N -0.760 118.813 119.600 -0.045 0.000 2.575 197 M HA 0.721 5.206 4.480 0.009 0.000 0.284 197 M C -1.194 175.085 176.300 -0.035 0.000 1.253 197 M CA -1.196 54.100 55.300 -0.007 0.000 0.861 197 M CB 2.823 35.455 32.600 0.053 0.000 1.733 197 M HN 0.108 nan 8.290 nan 0.000 0.462 198 V N -0.311 119.616 119.914 0.023 0.000 3.078 198 V HA 0.985 5.110 4.120 0.009 0.000 0.311 198 V C -1.339 174.828 176.094 0.122 0.000 1.138 198 V CA -0.690 61.564 62.300 -0.078 0.000 1.007 198 V CB 2.026 33.754 31.823 -0.159 0.000 1.045 198 V HN 1.153 nan 8.190 nan 0.000 0.432 199 F N -0.602 119.304 119.950 -0.072 0.000 2.665 199 F HA 0.824 5.355 4.527 0.007 0.000 0.308 199 F C -0.519 175.169 175.800 -0.187 0.000 1.112 199 F CA -1.059 56.907 58.000 -0.056 0.000 0.972 199 F CB 0.280 39.247 39.000 -0.055 0.000 1.295 199 F HN 0.683 nan 8.300 nan 0.000 0.440 200 c N 1.705 120.261 118.600 -0.074 0.000 2.605 200 c HA 0.609 5.184 4.570 0.009 0.000 0.404 200 c C 0.063 174.123 174.090 -0.050 0.000 1.284 200 c CA -0.094 56.101 56.329 -0.223 0.000 2.199 200 c CB 0.446 42.737 42.510 -0.364 0.000 2.647 200 c HN 0.886 nan 8.230 nan 0.000 0.604 201 E N 0.766 121.010 120.200 0.074 0.000 2.290 201 E HA 0.633 4.989 4.350 0.009 0.000 0.274 201 E C -1.256 175.483 176.600 0.232 0.000 0.889 201 E CA -0.315 56.231 56.400 0.244 0.000 0.760 201 E CB 1.601 31.424 29.700 0.206 0.000 1.206 201 E HN 0.860 nan 8.360 nan 0.000 0.419 202 A N 4.006 126.999 122.820 0.289 0.000 2.401 202 A HA 0.633 4.958 4.320 0.009 0.000 0.310 202 A C -1.106 176.552 177.584 0.124 0.000 1.075 202 A CA -0.795 51.298 52.037 0.092 0.000 0.746 202 A CB 1.468 20.402 19.000 -0.111 0.000 1.277 202 A HN 0.538 nan 8.150 nan 0.000 0.425 203 K N 0.829 121.266 120.400 0.062 0.000 2.182 203 K HA 0.589 4.915 4.320 0.009 0.000 0.262 203 K C -1.266 175.367 176.600 0.056 0.000 0.957 203 K CA -0.424 55.917 56.287 0.090 0.000 0.842 203 K CB 1.660 34.193 32.500 0.055 0.000 1.099 203 K HN 0.657 nan 8.250 nan 0.000 0.438 204 I N 0.449 121.083 120.570 0.106 0.000 2.517 204 I HA 0.347 4.522 4.170 0.009 0.000 0.280 204 I C -0.969 175.196 176.117 0.080 0.000 1.061 204 I CA -0.650 60.677 61.300 0.046 0.000 1.091 204 I CB 1.331 39.304 38.000 -0.045 0.000 1.205 204 I HN 0.500 nan 8.210 nan 0.000 0.459 205 N N 4.606 123.334 118.700 0.046 0.000 2.663 205 N HA -0.240 4.506 4.740 0.009 0.000 0.263 205 N C 0.321 175.862 175.510 0.050 0.000 1.109 205 N CA 1.361 54.436 53.050 0.042 0.000 0.701 205 N CB -0.753 37.756 38.487 0.037 0.000 0.879 205 N HN 1.064 nan 8.380 nan 0.000 0.550 206 D N -1.340 119.085 120.400 0.041 0.000 2.837 206 D HA -0.198 4.447 4.640 0.009 0.000 0.195 206 D C -0.644 175.673 176.300 0.027 0.000 1.033 206 D CA 1.853 55.871 54.000 0.029 0.000 1.021 206 D CB -0.558 40.254 40.800 0.020 0.000 1.101 206 D HN 0.792 nan 8.370 nan 0.000 0.431 207 E N 0.133 120.369 120.200 0.060 0.000 2.199 207 E HA 0.483 4.838 4.350 0.009 0.000 0.265 207 E C -0.319 176.324 176.600 0.072 0.000 0.882 207 E CA -0.488 55.925 56.400 0.021 0.000 0.759 207 E CB 1.625 31.334 29.700 0.014 0.000 1.148 207 E HN 0.226 nan 8.360 nan 0.000 0.412 208 S N 2.304 117.982 115.700 -0.036 0.000 2.617 208 S HA 0.545 5.020 4.470 0.009 0.000 0.283 208 S C -0.744 173.805 174.600 -0.084 0.000 1.189 208 S CA -0.599 57.637 58.200 0.060 0.000 1.036 208 S CB 0.700 63.931 63.200 0.053 0.000 1.014 208 S HN 0.419 nan 8.310 nan 0.000 0.522 209 Y N 0.621 120.973 120.300 0.085 0.000 2.442 209 Y HA 0.432 4.987 4.550 0.009 0.000 0.344 209 Y C 0.112 176.169 175.900 0.260 0.000 0.976 209 Y CA -1.034 57.146 58.100 0.133 0.000 1.040 209 Y CB 2.031 40.557 38.460 0.109 0.000 1.228 209 Y HN 0.686 nan 8.280 nan 0.000 0.451 210 Q N 1.235 121.217 119.800 0.302 0.000 2.301 210 Q HA 0.644 4.989 4.340 0.009 0.000 0.267 210 Q C -0.472 175.589 176.000 0.101 0.000 1.035 210 Q CA -1.018 54.895 55.803 0.184 0.000 0.856 210 Q CB 2.275 30.966 28.738 -0.078 0.000 1.337 210 Q HN 0.725 nan 8.270 nan 0.000 0.450 211 S N 1.328 116.891 115.700 -0.229 0.000 2.596 211 S HA 0.474 4.949 4.470 0.009 0.000 0.262 211 S C 0.794 175.328 174.600 -0.110 0.000 1.218 211 S CA -0.869 57.158 58.200 -0.287 0.000 0.998 211 S CB -0.069 62.792 63.200 -0.564 0.000 1.060 211 S HN 0.676 nan 8.310 nan 0.000 0.552 212 I N -1.217 119.290 120.570 -0.106 0.000 2.575 212 I HA 0.290 4.465 4.170 0.009 0.000 0.285 212 I C 0.241 176.234 176.117 -0.206 0.000 1.085 212 I CA -0.910 60.280 61.300 -0.184 0.000 1.403 212 I CB 0.230 38.066 38.000 -0.272 0.000 1.409 212 I HN 0.430 nan 8.210 nan 0.000 0.557 213 M N 4.957 124.466 119.600 -0.152 0.000 2.248 213 M HA 0.158 4.643 4.480 0.009 0.000 0.345 213 M C -0.860 175.361 176.300 -0.133 0.000 1.243 213 M CA 0.738 56.020 55.300 -0.030 0.000 1.090 213 M CB -0.752 31.826 32.600 -0.037 0.000 1.683 213 M HN 0.512 nan 8.290 nan 0.000 0.450 214 Y N 2.291 122.623 120.300 0.053 0.000 2.352 214 Y HA 0.482 5.037 4.550 0.009 0.000 0.339 214 Y C 0.375 176.272 175.900 -0.005 0.000 0.992 214 Y CA -0.626 57.486 58.100 0.020 0.000 1.100 214 Y CB 1.212 39.658 38.460 -0.024 0.000 1.192 214 Y HN 0.503 nan 8.280 nan 0.000 0.458 215 I N 4.458 125.096 120.570 0.114 0.000 2.396 215 I HA 0.128 4.303 4.170 0.009 0.000 0.289 215 I C -0.432 175.673 176.117 -0.020 0.000 1.056 215 I CA -0.499 60.819 61.300 0.031 0.000 1.365 215 I CB 0.505 38.514 38.000 0.016 0.000 1.407 215 I HN 0.269 nan 8.210 nan 0.000 0.509 216 V N 7.753 127.648 119.914 -0.032 0.000 2.530 216 V HA 0.207 4.332 4.120 0.009 0.000 0.282 216 V C 0.169 176.241 176.094 -0.036 0.000 1.048 216 V CA -0.370 61.894 62.300 -0.059 0.000 0.997 216 V CB 1.452 33.227 31.823 -0.080 0.000 0.987 216 V HN 0.440 nan 8.190 nan 0.000 0.477 217 V N 5.421 125.319 119.914 -0.027 0.000 2.439 217 V HA 0.215 4.340 4.120 0.009 0.000 0.277 217 V C -0.190 175.982 176.094 0.131 0.000 1.008 217 V CA -0.526 61.814 62.300 0.066 0.000 0.846 217 V CB 1.716 33.612 31.823 0.122 0.000 1.031 217 V HN 0.602 nan 8.190 nan 0.000 0.441 218 V N 6.127 126.101 119.914 0.099 0.000 2.364 218 V HA 0.166 4.291 4.120 0.009 0.000 0.252 218 V C 0.373 176.539 176.094 0.120 0.000 1.075 218 V CA -0.107 62.257 62.300 0.106 0.000 1.033 218 V CB 0.911 32.785 31.823 0.084 0.000 1.116 218 V HN 0.680 nan 8.190 nan 0.000 0.488 219 V N 2.878 122.875 119.914 0.138 0.000 2.539 219 V HA 0.986 5.111 4.120 0.009 0.000 0.292 219 V C 0.651 176.818 176.094 0.122 0.000 1.045 219 V CA -0.290 62.078 62.300 0.113 0.000 0.945 219 V CB 1.278 33.150 31.823 0.082 0.000 0.993 219 V HN 0.668 nan 8.190 nan 0.000 0.464 220 G N 1.814 110.682 108.800 0.112 0.000 2.597 220 G HA2 0.626 4.591 3.960 0.009 0.000 0.317 220 G HA3 0.626 4.591 3.960 0.009 0.000 0.317 220 G C -0.652 174.349 174.900 0.168 0.000 1.230 220 G CA -0.135 45.042 45.100 0.130 0.000 0.996 220 G HN 1.332 nan 8.290 nan 0.000 0.490 221 Y N -2.226 118.031 120.300 -0.071 0.000 2.617 221 Y HA 0.465 5.019 4.550 0.008 0.000 0.280 221 Y C 0.848 176.667 175.900 -0.135 0.000 1.005 221 Y CA -0.746 57.294 58.100 -0.101 0.000 1.194 221 Y CB 0.274 38.682 38.460 -0.086 0.000 1.405 221 Y HN 0.387 nan 8.280 nan 0.000 0.580 222 R N 2.842 122.867 120.500 -0.792 0.000 2.351 222 R HA 0.408 4.753 4.340 0.009 0.000 0.318 222 R C -0.938 175.009 176.300 -0.589 0.000 1.055 222 R CA -0.039 55.601 56.100 -0.766 0.000 0.968 222 R CB 0.215 30.069 30.300 -0.743 0.000 0.974 222 R HN 0.405 nan 8.270 nan 0.000 0.439 223 I N 6.191 126.515 120.570 -0.411 0.000 2.312 223 I HA 0.089 4.264 4.170 0.009 0.000 0.290 223 I C 0.358 176.342 176.117 -0.222 0.000 1.008 223 I CA -0.523 60.585 61.300 -0.319 0.000 1.226 223 I CB 1.296 39.188 38.000 -0.181 0.000 1.371 223 I HN 0.783 nan 8.210 nan 0.000 0.468 224 Y N 3.554 123.834 120.300 -0.033 0.000 2.114 224 Y HA -0.115 4.441 4.550 0.009 0.000 0.284 224 Y C 0.741 176.636 175.900 -0.008 0.000 1.119 224 Y CA 0.277 58.364 58.100 -0.021 0.000 1.108 224 Y CB 0.171 38.626 38.460 -0.008 0.000 0.995 224 Y HN 0.577 nan 8.280 nan 0.000 0.491 225 D N -1.741 118.762 120.400 0.172 0.000 2.583 225 D HA 0.433 5.078 4.640 0.009 0.000 0.248 225 D C -1.581 174.768 176.300 0.083 0.000 1.209 225 D CA -0.672 53.389 54.000 0.101 0.000 0.848 225 D CB 1.906 42.762 40.800 0.094 0.000 1.431 225 D HN -0.151 nan 8.370 nan 0.000 0.436 226 V N 0.237 120.188 119.914 0.061 0.000 2.531 226 V HA 0.612 4.737 4.120 0.009 0.000 0.301 226 V C -0.663 175.468 176.094 0.061 0.000 1.034 226 V CA -0.672 61.669 62.300 0.067 0.000 0.865 226 V CB 1.733 33.575 31.823 0.030 0.000 0.995 226 V HN 0.586 nan 8.190 nan 0.000 0.424 227 V N 6.016 125.977 119.914 0.079 0.000 2.686 227 V HA 0.493 4.618 4.120 0.009 0.000 0.306 227 V C -0.450 175.692 176.094 0.079 0.000 1.065 227 V CA -0.544 61.800 62.300 0.073 0.000 0.894 227 V CB 2.189 34.058 31.823 0.076 0.000 1.004 227 V HN 0.659 nan 8.190 nan 0.000 0.424 228 L N 3.314 124.586 121.223 0.082 0.000 2.312 228 L HA 0.665 5.010 4.340 0.009 0.000 0.281 228 L C 0.223 177.154 176.870 0.102 0.000 1.070 228 L CA 0.033 54.935 54.840 0.103 0.000 0.805 228 L CB 1.793 43.923 42.059 0.118 0.000 1.174 228 L HN 0.713 nan 8.230 nan 0.000 0.434 229 S N 4.634 120.391 115.700 0.095 0.000 2.707 229 S HA 0.593 5.069 4.470 0.009 0.000 0.303 229 S C -2.626 172.002 174.600 0.046 0.000 1.132 229 S CA -1.330 56.911 58.200 0.068 0.000 1.046 229 S CB 1.647 64.880 63.200 0.056 0.000 1.004 229 S HN 0.220 nan 8.310 nan 0.000 0.483 230 P HA 0.254 nan 4.420 nan 0.000 0.274 230 P C 0.355 177.693 177.300 0.064 0.000 1.237 230 P CA -0.451 62.659 63.100 0.016 0.000 0.793 230 P CB 0.805 32.482 31.700 -0.039 0.000 0.977 231 S N -0.589 115.184 115.700 0.122 0.000 2.511 231 S HA 0.103 4.578 4.470 0.009 0.000 0.214 231 S C 0.482 175.275 174.600 0.321 0.000 0.997 231 S CA 0.128 58.465 58.200 0.227 0.000 0.908 231 S CB -0.650 62.716 63.200 0.277 0.000 0.803 231 S HN 0.743 nan 8.310 nan 0.000 0.504 232 H N -2.891 116.213 119.070 0.057 0.000 2.984 232 H HA 0.419 4.980 4.556 0.008 0.000 0.298 232 H C 0.471 175.836 175.328 0.062 0.000 1.378 232 H CA -0.408 55.683 56.048 0.071 0.000 1.241 232 H CB 0.635 30.437 29.762 0.068 0.000 1.894 232 H HN 0.608 nan 8.280 nan 0.000 0.511 233 G N 0.828 109.669 108.800 0.069 0.000 2.148 233 G HA2 -0.266 3.699 3.960 0.009 0.000 0.254 233 G HA3 -0.266 3.699 3.960 0.009 0.000 0.254 233 G C 0.267 175.163 174.900 -0.006 0.000 0.981 233 G CA 0.192 45.298 45.100 0.010 0.000 0.670 233 G HN 0.713 nan 8.290 nan 0.000 0.528 234 I N 0.809 121.377 120.570 -0.004 0.000 2.662 234 I HA 0.286 4.462 4.170 0.009 0.000 0.285 234 I C 0.598 176.705 176.117 -0.017 0.000 1.161 234 I CA 0.752 62.029 61.300 -0.038 0.000 1.415 234 I CB 0.773 38.729 38.000 -0.074 0.000 1.385 234 I HN 0.232 nan 8.210 nan 0.000 0.552 235 E N 7.399 127.580 120.200 -0.031 0.000 2.274 235 E HA 0.576 4.931 4.350 0.009 0.000 0.269 235 E C -1.560 174.977 176.600 -0.105 0.000 0.891 235 E CA -0.577 55.812 56.400 -0.020 0.000 0.784 235 E CB 1.522 31.278 29.700 0.093 0.000 1.225 235 E HN 0.460 nan 8.360 nan 0.000 0.412 236 L N 1.513 122.607 121.223 -0.215 0.000 2.354 236 L HA 0.602 4.947 4.340 0.009 0.000 0.264 236 L C -0.010 176.627 176.870 -0.390 0.000 1.008 236 L CA -1.134 53.565 54.840 -0.235 0.000 0.819 236 L CB 2.096 44.047 42.059 -0.180 0.000 1.339 236 L HN 0.349 nan 8.230 nan 0.000 0.420 237 S N 0.361 115.907 115.700 -0.258 0.000 2.610 237 S HA 0.361 4.837 4.470 0.009 0.000 0.273 237 S C -0.002 174.514 174.600 -0.141 0.000 1.274 237 S CA -0.652 57.423 58.200 -0.210 0.000 1.023 237 S CB 1.776 64.927 63.200 -0.082 0.000 0.962 237 S HN 0.304 nan 8.310 nan 0.000 0.523 238 V N 2.469 122.324 119.914 -0.097 0.000 2.557 238 V HA 0.320 4.445 4.120 0.009 0.000 0.301 238 V C 1.476 177.537 176.094 -0.055 0.000 1.026 238 V CA 1.650 63.911 62.300 -0.065 0.000 1.137 238 V CB -0.142 31.661 31.823 -0.033 0.000 0.917 238 V HN 1.277 nan 8.190 nan 0.000 0.484 239 G N 3.498 112.264 108.800 -0.057 0.000 2.194 239 G HA2 -0.161 3.804 3.960 0.009 0.000 0.236 239 G HA3 -0.161 3.804 3.960 0.009 0.000 0.236 239 G C 0.081 174.946 174.900 -0.059 0.000 0.987 239 G CA -0.077 44.992 45.100 -0.051 0.000 0.635 239 G HN 0.606 nan 8.290 nan 0.000 0.520 240 E N 0.488 120.644 120.200 -0.073 0.000 2.345 240 E HA 0.425 4.780 4.350 0.009 0.000 0.259 240 E C 0.305 176.853 176.600 -0.086 0.000 1.117 240 E CA -0.536 55.818 56.400 -0.076 0.000 0.913 240 E CB 0.895 30.544 29.700 -0.084 0.000 1.057 240 E HN 0.427 nan 8.360 nan 0.000 0.432 241 K N 1.912 122.262 120.400 -0.083 0.000 2.248 241 K HA 0.204 4.529 4.320 0.009 0.000 0.281 241 K C -0.697 175.836 176.600 -0.112 0.000 1.054 241 K CA -0.618 55.614 56.287 -0.092 0.000 0.903 241 K CB 0.419 32.872 32.500 -0.078 0.000 1.077 241 K HN 0.193 nan 8.250 nan 0.000 0.474 242 L N 5.696 126.837 121.223 -0.138 0.000 2.276 242 L HA 0.334 4.679 4.340 0.009 0.000 0.286 242 L C -1.389 175.377 176.870 -0.174 0.000 1.061 242 L CA -0.189 54.547 54.840 -0.174 0.000 0.807 242 L CB 1.476 43.397 42.059 -0.231 0.000 1.177 242 L HN 0.374 nan 8.230 nan 0.000 0.429 243 V N 7.048 126.870 119.914 -0.154 0.000 2.443 243 V HA 0.442 4.567 4.120 0.009 0.000 0.293 243 V C -0.337 175.686 176.094 -0.118 0.000 1.021 243 V CA -0.521 61.698 62.300 -0.136 0.000 0.848 243 V CB 1.570 33.336 31.823 -0.096 0.000 0.998 243 V HN 0.630 nan 8.190 nan 0.000 0.424 244 L N 4.649 125.797 121.223 -0.125 0.000 2.349 244 L HA 0.595 4.940 4.340 0.009 0.000 0.278 244 L C -0.554 176.355 176.870 0.066 0.000 0.996 244 L CA -0.476 54.349 54.840 -0.025 0.000 0.825 244 L CB 1.960 44.011 42.059 -0.013 0.000 1.243 244 L HN 0.578 nan 8.230 nan 0.000 0.412 245 N N 2.196 120.955 118.700 0.099 0.000 2.455 245 N HA 0.254 4.999 4.740 0.009 0.000 0.280 245 N C -0.939 174.682 175.510 0.185 0.000 1.055 245 N CA -0.224 52.896 53.050 0.117 0.000 0.961 245 N CB 1.851 40.375 38.487 0.062 0.000 1.121 245 N HN 0.439 nan 8.380 nan 0.000 0.476 246 c N 2.540 121.250 118.600 0.183 0.000 2.301 246 c HA 0.541 5.116 4.570 0.009 0.000 0.323 246 c C -0.141 173.995 174.090 0.077 0.000 1.265 246 c CA -0.261 56.127 56.329 0.098 0.000 1.503 246 c CB -0.764 41.731 42.510 -0.025 0.000 2.195 246 c HN 0.622 nan 8.230 nan 0.000 0.477 247 T N 5.033 119.669 114.554 0.137 0.000 2.771 247 T HA 0.680 5.035 4.350 0.009 0.000 0.281 247 T C -0.145 174.703 174.700 0.247 0.000 0.982 247 T CA -0.141 62.072 62.100 0.189 0.000 0.978 247 T CB 1.258 70.206 68.868 0.133 0.000 0.930 247 T HN 0.957 nan 8.240 nan 0.000 0.447 248 A N 4.223 127.259 122.820 0.360 0.000 2.318 248 A HA 0.728 5.053 4.320 0.009 0.000 0.317 248 A C -0.111 177.641 177.584 0.279 0.000 1.159 248 A CA -0.843 51.362 52.037 0.281 0.000 0.799 248 A CB 0.811 19.940 19.000 0.215 0.000 1.194 248 A HN 0.794 nan 8.150 nan 0.000 0.479 249 R N 1.273 121.893 120.500 0.199 0.000 2.387 249 R HA 0.655 5.000 4.340 0.009 0.000 0.314 249 R C -0.338 176.048 176.300 0.142 0.000 0.958 249 R CA -0.218 56.010 56.100 0.213 0.000 0.846 249 R CB 1.965 32.400 30.300 0.226 0.000 1.147 249 R HN 0.873 nan 8.270 nan 0.000 0.447 250 T N -1.380 113.231 114.554 0.095 0.000 2.865 250 T HA 0.300 4.656 4.350 0.009 0.000 0.294 250 T C -0.094 174.490 174.700 -0.194 0.000 1.119 250 T CA -1.138 60.850 62.100 -0.185 0.000 1.007 250 T CB 1.640 70.495 68.868 -0.022 0.000 1.225 250 T HN 0.621 nan 8.240 nan 0.000 0.515 251 E N 1.180 121.129 120.200 -0.419 0.000 2.421 251 E HA 0.442 4.797 4.350 0.009 0.000 0.253 251 E C -0.268 176.323 176.600 -0.015 0.000 1.277 251 E CA -0.974 55.345 56.400 -0.136 0.000 0.968 251 E CB 0.400 29.986 29.700 -0.190 0.000 1.040 251 E HN 0.579 nan 8.360 nan 0.000 0.512 252 L N 0.773 122.016 121.223 0.033 0.000 2.472 252 L HA 0.049 4.394 4.340 0.009 0.000 0.260 252 L C 0.502 177.406 176.870 0.057 0.000 1.209 252 L CA -0.317 54.556 54.840 0.054 0.000 0.817 252 L CB -0.119 41.975 42.059 0.059 0.000 1.106 252 L HN 0.724 nan 8.230 nan 0.000 0.479 253 N N -0.811 117.935 118.700 0.076 0.000 2.741 253 N HA -0.160 4.585 4.740 0.009 0.000 0.250 253 N C -0.817 174.744 175.510 0.085 0.000 1.115 253 N CA 0.348 53.448 53.050 0.084 0.000 0.724 253 N CB -1.215 37.320 38.487 0.081 0.000 1.090 253 N HN 0.224 nan 8.380 nan 0.000 0.558 254 V N -0.109 119.867 119.914 0.102 0.000 2.547 254 V HA 0.774 4.899 4.120 0.009 0.000 0.299 254 V C 0.982 177.142 176.094 0.109 0.000 1.040 254 V CA -0.345 61.998 62.300 0.070 0.000 0.913 254 V CB 1.966 33.805 31.823 0.026 0.000 0.992 254 V HN 0.276 nan 8.190 nan 0.000 0.449 255 G N 4.396 113.176 108.800 -0.033 0.000 2.461 255 G HA2 0.682 4.647 3.960 0.009 0.000 0.323 255 G HA3 0.682 4.647 3.960 0.009 0.000 0.323 255 G C -1.117 173.536 174.900 -0.411 0.000 1.229 255 G CA -0.453 44.571 45.100 -0.127 0.000 0.941 255 G HN 0.411 nan 8.290 nan 0.000 0.477 256 I N 1.779 121.888 120.570 -0.768 0.000 2.433 256 I HA 0.328 4.504 4.170 0.009 0.000 0.292 256 I C -0.843 174.931 176.117 -0.571 0.000 1.001 256 I CA -0.686 60.090 61.300 -0.873 0.000 1.119 256 I CB 1.987 39.079 38.000 -1.512 0.000 1.289 256 I HN 0.377 nan 8.210 nan 0.000 0.438 257 D N 6.330 126.454 120.400 -0.460 0.000 2.303 257 D HA 0.358 5.003 4.640 0.009 0.000 0.236 257 D C -1.072 175.025 176.300 -0.337 0.000 1.068 257 D CA -0.315 53.524 54.000 -0.268 0.000 0.830 257 D CB 1.375 42.087 40.800 -0.146 0.000 1.109 257 D HN 0.115 nan 8.370 nan 0.000 0.496 258 F N 2.176 122.111 119.950 -0.025 0.000 2.399 258 F HA 0.337 4.868 4.527 0.007 0.000 0.334 258 F C 0.983 176.802 175.800 0.033 0.000 1.097 258 F CA -0.536 57.458 58.000 -0.011 0.000 1.076 258 F CB 1.111 40.165 39.000 0.090 0.000 1.162 258 F HN 0.073 nan 8.300 nan 0.000 0.495 259 N N 2.716 121.498 118.700 0.137 0.000 2.371 259 N HA 0.200 4.945 4.740 0.009 0.000 0.291 259 N C -1.708 173.825 175.510 0.038 0.000 1.053 259 N CA -0.566 52.558 53.050 0.124 0.000 0.870 259 N CB 1.871 40.381 38.487 0.039 0.000 1.503 259 N HN 0.510 nan 8.380 nan 0.000 0.485 260 W N 0.867 122.207 121.300 0.067 0.000 2.578 260 W HA 0.438 5.102 4.660 0.007 0.000 0.346 260 W C 0.395 176.805 176.519 -0.181 0.000 1.075 260 W CA -0.416 56.957 57.345 0.046 0.000 1.233 260 W CB 1.234 30.823 29.460 0.216 0.000 1.358 260 W HN 0.203 nan 8.180 nan 0.000 0.574 261 E N 1.457 121.686 120.200 0.048 0.000 2.266 261 E HA 0.532 4.887 4.350 0.009 0.000 0.268 261 E C -1.462 175.009 176.600 -0.216 0.000 0.879 261 E CA -1.049 55.201 56.400 -0.251 0.000 0.762 261 E CB 2.424 32.047 29.700 -0.127 0.000 1.199 261 E HN 0.448 nan 8.360 nan 0.000 0.422 262 Y N -1.346 118.884 120.300 -0.117 0.000 2.713 262 Y HA 0.525 5.080 4.550 0.008 0.000 0.335 262 Y C -2.878 172.841 175.900 -0.302 0.000 1.222 262 Y CA -2.693 55.151 58.100 -0.426 0.000 1.061 262 Y CB -0.317 37.792 38.460 -0.586 0.000 1.314 262 Y HN 0.294 nan 8.280 nan 0.000 0.453 263 P HA 0.072 nan 4.420 nan 0.000 0.269 263 P C -0.142 177.206 177.300 0.080 0.000 1.217 263 P CA -0.164 62.919 63.100 -0.030 0.000 0.783 263 P CB 0.815 32.476 31.700 -0.065 0.000 0.898 264 S N 1.293 117.025 115.700 0.054 0.000 2.573 264 S HA 0.104 4.579 4.470 0.009 0.000 0.277 264 S C 0.658 175.294 174.600 0.061 0.000 1.346 264 S CA -0.300 57.942 58.200 0.070 0.000 1.034 264 S CB -0.134 63.088 63.200 0.037 0.000 0.879 264 S HN 0.449 nan 8.310 nan 0.000 0.528 271 K N 4.776 125.062 120.400 -0.191 0.000 2.206 271 K HA 0.489 4.814 4.320 0.009 0.000 0.264 271 K C -1.016 175.473 176.600 -0.186 0.000 0.967 271 K CA -0.590 55.609 56.287 -0.146 0.000 0.844 271 K CB 0.897 33.331 32.500 -0.110 0.000 1.099 271 K HN 0.520 nan 8.250 nan 0.000 0.441 272 L N 3.541 124.682 121.223 -0.137 0.000 2.331 272 L HA 0.539 4.884 4.340 0.009 0.000 0.275 272 L C -0.877 175.955 176.870 -0.062 0.000 1.022 272 L CA -1.158 53.599 54.840 -0.138 0.000 0.812 272 L CB 2.072 44.082 42.059 -0.082 0.000 1.257 272 L HN 0.326 nan 8.230 nan 0.000 0.435 273 V N 1.985 121.865 119.914 -0.055 0.000 2.509 273 V HA 0.330 4.455 4.120 0.009 0.000 0.289 273 V C -0.808 175.287 176.094 0.002 0.000 1.026 273 V CA -0.838 61.452 62.300 -0.016 0.000 0.872 273 V CB 1.553 33.358 31.823 -0.029 0.000 1.017 273 V HN 0.677 nan 8.190 nan 0.000 0.436 274 N N 4.696 123.427 118.700 0.051 0.000 2.487 274 N HA 0.841 5.586 4.740 0.009 0.000 0.292 274 N C -0.215 175.366 175.510 0.118 0.000 1.108 274 N CA -0.715 52.389 53.050 0.091 0.000 0.956 274 N CB 1.719 40.330 38.487 0.207 0.000 1.176 274 N HN 0.849 nan 8.380 nan 0.000 0.484 275 R N -1.004 119.588 120.500 0.153 0.000 2.741 275 R HA 0.444 4.789 4.340 0.009 0.000 0.276 275 R C -1.845 174.549 176.300 0.155 0.000 1.028 275 R CA -0.809 55.375 56.100 0.140 0.000 0.865 275 R CB 0.521 30.864 30.300 0.072 0.000 1.268 275 R HN 0.274 nan 8.270 nan 0.000 0.475 276 D N 0.595 121.040 120.400 0.074 0.000 2.210 276 D HA 0.415 5.060 4.640 0.009 0.000 0.249 276 D C -0.662 175.600 176.300 -0.063 0.000 1.062 276 D CA -0.290 53.678 54.000 -0.054 0.000 0.891 276 D CB 1.365 42.108 40.800 -0.094 0.000 1.186 276 D HN 0.247 nan 8.370 nan 0.000 0.432 277 L N 2.526 123.681 121.223 -0.114 0.000 2.317 277 L HA 0.412 4.757 4.340 0.009 0.000 0.281 277 L C 0.430 177.249 176.870 -0.086 0.000 1.024 277 L CA -0.967 53.833 54.840 -0.066 0.000 0.810 277 L CB 1.332 43.373 42.059 -0.030 0.000 1.240 277 L HN 0.202 nan 8.230 nan 0.000 0.427 278 K N 1.008 121.378 120.400 -0.050 0.000 2.319 278 K HA 0.261 4.586 4.320 0.009 0.000 0.265 278 K C 0.084 176.665 176.600 -0.032 0.000 1.000 278 K CA -0.067 56.195 56.287 -0.042 0.000 0.943 278 K CB 1.202 33.688 32.500 -0.023 0.000 0.950 278 K HN 0.617 nan 8.250 nan 0.000 0.485 279 T N 0.664 115.202 114.554 -0.026 0.000 3.545 279 T HA -0.031 4.324 4.350 0.009 0.000 0.274 279 T C 0.242 174.941 174.700 -0.002 0.000 0.989 279 T CA -0.091 62.001 62.100 -0.013 0.000 1.129 279 T CB 0.111 68.968 68.868 -0.018 0.000 1.165 279 T HN 0.515 nan 8.240 nan 0.000 0.436 280 Q N 1.756 121.556 119.800 -0.001 0.000 2.351 280 Q HA 0.361 4.706 4.340 0.009 0.000 0.595 280 Q C 0.457 176.460 176.000 0.005 0.000 1.065 280 Q CA 0.265 56.072 55.803 0.006 0.000 0.785 280 Q CB -0.451 28.292 28.738 0.009 0.000 3.718 280 Q HN 0.154 nan 8.270 nan 0.000 0.349 281 S N -1.067 114.636 115.700 0.006 0.000 2.610 281 S HA 0.477 4.952 4.470 0.009 0.000 0.273 281 S C 0.926 175.532 174.600 0.010 0.000 1.274 281 S CA 0.041 58.246 58.200 0.009 0.000 1.023 281 S CB 0.828 64.033 63.200 0.008 0.000 0.962 281 S HN 0.803 nan 8.310 nan 0.000 0.523 282 G N 1.801 110.609 108.800 0.014 0.000 2.347 282 G HA2 -0.327 3.638 3.960 0.009 0.000 0.247 282 G HA3 -0.327 3.638 3.960 0.009 0.000 0.247 282 G C 0.424 175.333 174.900 0.015 0.000 1.037 282 G CA 0.447 45.555 45.100 0.014 0.000 0.622 282 G HN 1.361 nan 8.290 nan 0.000 0.521 283 S N 0.918 116.626 115.700 0.014 0.000 2.546 283 S HA 0.345 4.820 4.470 0.009 0.000 0.290 283 S C 0.764 175.384 174.600 0.032 0.000 1.290 283 S CA 0.857 59.067 58.200 0.017 0.000 1.069 283 S CB 0.915 64.124 63.200 0.016 0.000 0.846 283 S HN 0.370 nan 8.310 nan 0.000 0.495 284 E N 3.342 123.568 120.200 0.043 0.000 2.335 284 E HA 0.184 4.540 4.350 0.009 0.000 0.191 284 E C -0.107 176.562 176.600 0.114 0.000 1.077 284 E CA 0.172 56.613 56.400 0.069 0.000 1.010 284 E CB -0.036 29.705 29.700 0.069 0.000 1.141 284 E HN 0.718 nan 8.360 nan 0.000 0.452 285 M N 0.266 119.930 119.600 0.105 0.000 2.724 285 M HA 0.386 4.871 4.480 0.009 0.000 0.310 285 M C 0.142 176.484 176.300 0.071 0.000 1.217 285 M CA -0.653 54.734 55.300 0.144 0.000 0.894 285 M CB 2.066 34.769 32.600 0.173 0.000 1.719 285 M HN -0.333 nan 8.290 nan 0.000 0.479 286 K N 1.294 121.734 120.400 0.067 0.000 2.267 286 K HA 0.604 4.929 4.320 0.009 0.000 0.246 286 K C -1.251 175.324 176.600 -0.041 0.000 0.954 286 K CA -0.880 55.383 56.287 -0.041 0.000 0.824 286 K CB 2.629 35.105 32.500 -0.041 0.000 1.167 286 K HN 0.440 nan 8.250 nan 0.000 0.431 287 K N 2.020 122.295 120.400 -0.209 0.000 2.463 287 K HA 0.398 4.723 4.320 0.009 0.000 0.255 287 K C -1.657 174.805 176.600 -0.231 0.000 0.942 287 K CA -0.360 55.876 56.287 -0.085 0.000 0.814 287 K CB 0.705 33.193 32.500 -0.021 0.000 1.122 287 K HN 0.309 nan 8.250 nan 0.000 0.425 288 F N 3.911 123.956 119.950 0.158 0.000 2.508 288 F HA 0.519 5.050 4.527 0.006 0.000 0.325 288 F C -0.643 175.326 175.800 0.283 0.000 1.090 288 F CA -1.058 57.094 58.000 0.254 0.000 0.945 288 F CB 1.517 40.720 39.000 0.338 0.000 1.156 288 F HN 0.254 nan 8.300 nan 0.000 0.463 289 L N 2.284 123.709 121.223 0.337 0.000 2.362 289 L HA 0.687 5.032 4.340 0.009 0.000 0.275 289 L C -0.683 176.086 176.870 -0.168 0.000 0.998 289 L CA -0.151 54.740 54.840 0.085 0.000 0.820 289 L CB 1.887 43.981 42.059 0.058 0.000 1.270 289 L HN 0.511 nan 8.230 nan 0.000 0.415 290 S N 2.464 117.885 115.700 -0.465 0.000 2.561 290 S HA 0.737 5.212 4.470 0.009 0.000 0.303 290 S C -0.889 173.686 174.600 -0.040 0.000 1.110 290 S CA -0.342 57.606 58.200 -0.420 0.000 1.034 290 S CB 0.966 63.580 63.200 -0.977 0.000 1.010 290 S HN 0.722 nan 8.310 nan 0.000 0.482 291 T N 5.375 119.901 114.554 -0.047 0.000 2.772 291 T HA 0.409 4.764 4.350 0.009 0.000 0.288 291 T C -0.647 173.921 174.700 -0.220 0.000 0.994 291 T CA -0.372 61.686 62.100 -0.070 0.000 0.951 291 T CB 0.809 69.639 68.868 -0.063 0.000 0.933 291 T HN 0.547 nan 8.240 nan 0.000 0.447 292 L N 4.137 125.121 121.223 -0.398 0.000 2.312 292 L HA 0.664 5.009 4.340 0.009 0.000 0.281 292 L C -0.278 176.375 176.870 -0.361 0.000 1.070 292 L CA 0.459 54.933 54.840 -0.610 0.000 0.805 292 L CB 1.051 42.435 42.059 -1.125 0.000 1.174 292 L HN 0.562 nan 8.230 nan 0.000 0.434 293 T N 6.529 120.900 114.554 -0.305 0.000 2.928 293 T HA 0.562 4.917 4.350 0.009 0.000 0.296 293 T C -0.488 174.088 174.700 -0.208 0.000 1.000 293 T CA -0.172 61.797 62.100 -0.218 0.000 0.989 293 T CB 0.849 69.622 68.868 -0.159 0.000 1.005 293 T HN 0.436 nan 8.240 nan 0.000 0.442 294 I N 2.585 123.042 120.570 -0.188 0.000 2.382 294 I HA 0.283 4.458 4.170 0.009 0.000 0.286 294 I C -0.373 175.670 176.117 -0.124 0.000 1.002 294 I CA -0.734 60.471 61.300 -0.159 0.000 1.135 294 I CB 1.555 39.462 38.000 -0.155 0.000 1.288 294 I HN 0.528 nan 8.210 nan 0.000 0.448 295 D N 6.326 126.664 120.400 -0.104 0.000 2.453 295 D HA 0.411 5.057 4.640 0.009 0.000 0.223 295 D C 0.484 176.740 176.300 -0.073 0.000 1.183 295 D CA 0.563 54.513 54.000 -0.083 0.000 0.933 295 D CB 0.331 41.088 40.800 -0.071 0.000 1.038 295 D HN 0.811 nan 8.370 nan 0.000 0.513 296 G N 2.673 111.428 108.800 -0.075 0.000 2.940 296 G HA2 -0.076 3.890 3.960 0.009 0.000 0.273 296 G HA3 -0.076 3.890 3.960 0.009 0.000 0.273 296 G C 0.204 175.063 174.900 -0.068 0.000 1.030 296 G CA -0.269 44.791 45.100 -0.066 0.000 1.066 296 G HN 0.817 nan 8.290 nan 0.000 0.466 297 V N 0.444 120.312 119.914 -0.076 0.000 3.214 297 V HA 0.975 5.100 4.120 0.009 0.000 0.306 297 V C 0.817 176.878 176.094 -0.056 0.000 1.078 297 V CA 0.538 62.794 62.300 -0.072 0.000 1.077 297 V CB 1.649 33.420 31.823 -0.086 0.000 1.121 297 V HN 1.943 nan 8.190 nan 0.000 0.468 298 T N -0.946 113.582 114.554 -0.043 0.000 2.864 298 T HA 0.520 4.875 4.350 0.009 0.000 0.289 298 T C 0.756 175.443 174.700 -0.021 0.000 1.082 298 T CA -0.914 61.168 62.100 -0.030 0.000 1.009 298 T CB 1.805 70.661 68.868 -0.021 0.000 1.234 298 T HN 0.568 nan 8.240 nan 0.000 0.526 299 R N 0.920 121.415 120.500 -0.008 0.000 2.170 299 R HA -0.086 4.259 4.340 0.009 0.000 0.242 299 R C 2.591 178.898 176.300 0.012 0.000 1.145 299 R CA 1.771 57.875 56.100 0.006 0.000 0.984 299 R CB -1.269 29.043 30.300 0.020 0.000 0.869 299 R HN 0.893 nan 8.270 nan 0.000 0.455 300 S N 0.390 116.095 115.700 0.008 0.000 2.481 300 S HA -0.065 4.410 4.470 0.009 0.000 0.231 300 S C 1.091 175.699 174.600 0.013 0.000 0.996 300 S CA 0.800 59.008 58.200 0.013 0.000 0.942 300 S CB 0.081 63.287 63.200 0.009 0.000 0.768 300 S HN 0.143 nan 8.310 nan 0.000 0.520 301 D N 1.315 121.723 120.400 0.014 0.000 2.363 301 D HA 0.016 4.662 4.640 0.009 0.000 0.220 301 D C 0.782 177.130 176.300 0.081 0.000 0.994 301 D CA 0.310 54.344 54.000 0.057 0.000 0.890 301 D CB -0.233 40.598 40.800 0.052 0.000 0.906 301 D HN 0.669 nan 8.370 nan 0.000 0.530 302 Q N 0.453 120.255 119.800 0.004 0.000 2.311 302 Q HA 0.364 4.709 4.340 0.009 0.000 0.272 302 Q C 0.209 176.123 176.000 -0.143 0.000 1.012 302 Q CA 0.138 55.892 55.803 -0.082 0.000 0.891 302 Q CB 0.559 29.277 28.738 -0.033 0.000 1.201 302 Q HN 0.200 nan 8.270 nan 0.000 0.391 303 G N 2.214 110.749 108.800 -0.442 0.000 2.352 303 G HA2 0.118 4.083 3.960 0.009 0.000 0.283 303 G HA3 0.118 4.083 3.960 0.009 0.000 0.283 303 G C -2.198 172.531 174.900 -0.285 0.000 1.308 303 G CA -0.849 44.038 45.100 -0.355 0.000 0.892 303 G HN 0.639 nan 8.290 nan 0.000 0.504 304 L N 0.401 121.677 121.223 0.088 0.000 2.290 304 L HA 0.766 5.111 4.340 0.009 0.000 0.284 304 L C -1.147 175.795 176.870 0.120 0.000 1.078 304 L CA -0.885 54.097 54.840 0.237 0.000 0.815 304 L CB 0.420 42.640 42.059 0.268 0.000 1.162 304 L HN 0.462 nan 8.230 nan 0.000 0.435 305 Y N 3.104 123.501 120.300 0.161 0.000 2.328 305 Y HA 0.521 5.076 4.550 0.008 0.000 0.337 305 Y C 0.209 176.246 175.900 0.228 0.000 0.966 305 Y CA -0.576 57.679 58.100 0.257 0.000 1.136 305 Y CB 1.750 40.387 38.460 0.295 0.000 1.170 305 Y HN 0.529 nan 8.280 nan 0.000 0.470 306 T N 2.969 117.691 114.554 0.280 0.000 2.792 306 T HA 0.309 4.664 4.350 0.009 0.000 0.280 306 T C -1.003 173.612 174.700 -0.141 0.000 0.990 306 T CA -0.545 61.601 62.100 0.077 0.000 0.960 306 T CB 0.777 69.658 68.868 0.021 0.000 0.939 306 T HN 0.733 nan 8.240 nan 0.000 0.439 307 c N 4.017 122.357 118.600 -0.434 0.000 2.281 307 c HA 0.872 5.447 4.570 0.009 0.000 0.325 307 c C 0.245 174.106 174.090 -0.381 0.000 1.282 307 c CA -0.360 55.444 56.329 -0.874 0.000 1.640 307 c CB -1.465 40.282 42.510 -1.271 0.000 2.288 307 c HN 1.029 nan 8.230 nan 0.000 0.507 308 A N 4.642 127.286 122.820 -0.292 0.000 2.350 308 A HA 0.902 5.227 4.320 0.009 0.000 0.324 308 A C -0.376 177.122 177.584 -0.142 0.000 1.118 308 A CA -0.233 51.710 52.037 -0.157 0.000 0.783 308 A CB 1.191 20.118 19.000 -0.122 0.000 1.236 308 A HN 1.824 nan 8.150 nan 0.000 0.457 309 A N 1.533 124.238 122.820 -0.192 0.000 2.304 309 A HA 0.721 5.046 4.320 0.009 0.000 0.314 309 A C -0.190 177.204 177.584 -0.316 0.000 1.187 309 A CA -0.360 51.443 52.037 -0.390 0.000 0.810 309 A CB 0.839 19.590 19.000 -0.416 0.000 1.183 309 A HN 0.830 nan 8.150 nan 0.000 0.487 310 S N 0.824 116.315 115.700 -0.349 0.000 2.473 310 S HA 0.452 4.927 4.470 0.009 0.000 0.307 310 S C 1.051 175.490 174.600 -0.268 0.000 1.094 310 S CA 0.018 58.072 58.200 -0.242 0.000 1.070 310 S CB 1.646 64.742 63.200 -0.174 0.000 1.019 310 S HN 1.083 nan 8.310 nan 0.000 0.480 311 S N 1.486 117.070 115.700 -0.193 0.000 2.524 311 S HA 0.439 4.915 4.470 0.009 0.000 0.215 311 S C 1.349 175.886 174.600 -0.104 0.000 0.986 311 S CA 0.460 58.559 58.200 -0.168 0.000 0.911 311 S CB 0.293 63.422 63.200 -0.117 0.000 0.805 311 S HN 1.298 nan 8.310 nan 0.000 0.501 312 G N 1.336 110.079 108.800 -0.095 0.000 2.436 312 G HA2 -0.169 3.796 3.960 0.009 0.000 0.204 312 G HA3 -0.169 3.796 3.960 0.009 0.000 0.204 312 G C 0.505 175.356 174.900 -0.082 0.000 1.026 312 G CA 0.124 45.171 45.100 -0.088 0.000 0.658 312 G HN 0.460 nan 8.290 nan 0.000 0.499 313 L N 0.034 121.226 121.223 -0.051 0.000 2.966 313 L HA 0.680 5.026 4.340 0.009 0.000 0.262 313 L C 0.403 177.277 176.870 0.006 0.000 1.165 313 L CA 0.171 54.971 54.840 -0.067 0.000 0.978 313 L CB 0.894 42.834 42.059 -0.199 0.000 1.337 313 L HN 0.370 nan 8.230 nan 0.000 0.563 314 M N -0.013 119.600 119.600 0.021 0.000 2.413 314 M HA 0.435 4.920 4.480 0.009 0.000 0.287 314 M C -1.723 174.548 176.300 -0.047 0.000 1.186 314 M CA -0.015 55.298 55.300 0.021 0.000 0.927 314 M CB 2.692 35.347 32.600 0.092 0.000 1.715 314 M HN -0.217 nan 8.290 nan 0.000 0.478 315 T N 3.967 118.491 114.554 -0.051 0.000 2.937 315 T HA 0.517 4.872 4.350 0.009 0.000 0.297 315 T C -1.307 173.354 174.700 -0.065 0.000 0.991 315 T CA -0.729 61.324 62.100 -0.079 0.000 0.990 315 T CB 1.743 70.565 68.868 -0.076 0.000 0.991 315 T HN 0.588 nan 8.240 nan 0.000 0.440 316 K N 2.609 122.963 120.400 -0.078 0.000 2.318 316 K HA 0.675 5.000 4.320 0.009 0.000 0.249 316 K C -0.420 176.143 176.600 -0.062 0.000 0.942 316 K CA -1.123 55.132 56.287 -0.054 0.000 0.808 316 K CB 2.046 34.523 32.500 -0.038 0.000 1.189 316 K HN 0.554 nan 8.250 nan 0.000 0.428 317 K N 0.917 121.289 120.400 -0.046 0.000 2.466 317 K HA 0.487 4.813 4.320 0.009 0.000 0.260 317 K C -0.904 175.676 176.600 -0.034 0.000 1.011 317 K CA -1.088 55.165 56.287 -0.058 0.000 0.871 317 K CB 1.705 34.163 32.500 -0.071 0.000 1.404 317 K HN 0.306 nan 8.250 nan 0.000 0.450 318 N N -0.372 118.301 118.700 -0.045 0.000 2.647 318 N HA 0.440 5.185 4.740 0.009 0.000 0.266 318 N C -1.748 173.765 175.510 0.006 0.000 1.373 318 N CA -0.279 52.766 53.050 -0.007 0.000 0.807 318 N CB 2.531 41.025 38.487 0.011 0.000 1.513 318 N HN 0.852 nan 8.380 nan 0.000 0.505 319 S N -1.093 114.643 115.700 0.060 0.000 2.625 319 S HA 0.755 5.230 4.470 0.009 0.000 0.271 319 S C -1.118 173.579 174.600 0.162 0.000 1.161 319 S CA -0.581 57.690 58.200 0.119 0.000 0.820 319 S CB 2.161 65.433 63.200 0.120 0.000 1.137 319 S HN 0.521 nan 8.310 nan 0.000 0.470 320 T N 0.474 115.164 114.554 0.228 0.000 3.047 320 T HA 0.519 4.874 4.350 0.009 0.000 0.340 320 T C -2.148 172.741 174.700 0.315 0.000 1.421 320 T CA -0.496 61.750 62.100 0.243 0.000 1.090 320 T CB 0.904 69.888 68.868 0.194 0.000 1.292 320 T HN 0.637 nan 8.240 nan 0.000 0.480 321 F N 4.812 124.858 119.950 0.160 0.000 2.411 321 F HA 0.671 5.203 4.527 0.009 0.000 0.350 321 F C -0.305 175.579 175.800 0.140 0.000 1.114 321 F CA -0.307 57.795 58.000 0.169 0.000 1.135 321 F CB 0.884 39.960 39.000 0.127 0.000 1.120 321 F HN 0.326 nan 8.300 nan 0.000 0.495 322 V N 7.480 127.197 119.914 -0.328 0.000 2.394 322 V HA 0.457 4.582 4.120 0.009 0.000 0.282 322 V C -0.110 175.774 176.094 -0.349 0.000 1.031 322 V CA -0.706 61.442 62.300 -0.254 0.000 0.881 322 V CB 1.456 33.099 31.823 -0.299 0.000 0.982 322 V HN 0.648 nan 8.190 nan 0.000 0.451 323 R N 3.342 123.783 120.500 -0.099 0.000 2.474 323 R HA 0.795 5.140 4.340 0.009 0.000 0.295 323 R C -1.318 174.955 176.300 -0.045 0.000 0.980 323 R CA -0.592 55.515 56.100 0.011 0.000 0.934 323 R CB 2.094 32.519 30.300 0.208 0.000 1.101 323 R HN 0.514 nan 8.270 nan 0.000 0.469 324 V N 2.748 122.643 119.914 -0.031 0.000 2.656 324 V HA 0.434 4.559 4.120 0.009 0.000 0.307 324 V C -0.793 175.273 176.094 -0.048 0.000 1.051 324 V CA -1.044 61.174 62.300 -0.136 0.000 0.893 324 V CB 1.733 33.501 31.823 -0.093 0.000 0.999 324 V HN 0.963 nan 8.190 nan 0.000 0.426 325 H N 0.491 119.567 119.070 0.009 0.000 2.977 325 H HA 0.842 5.403 4.556 0.009 0.000 0.350 325 H C -0.674 174.658 175.328 0.006 0.000 1.238 325 H CA -0.946 55.110 56.048 0.014 0.000 1.124 325 H CB 1.512 31.287 29.762 0.021 0.000 1.866 325 H HN 0.491 nan 8.280 nan 0.000 0.550 326 E N 0.000 120.297 120.200 0.162 0.000 2.725 326 E HA 0.000 4.355 4.350 0.009 0.000 0.291 326 E CA 0.000 56.454 56.400 0.089 0.000 0.976 326 E CB 0.000 29.735 29.700 0.059 0.000 0.812 326 E HN 0.000 nan 8.360 nan 0.000 0.440