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 2vrs_1_A DATA FIRST_RESID 122 DATA SEQUENCE DGNSTAISNL KSDISSNGLA ITDLQDRVKS LESTASHGLS FSPPLSVADG DATA SEQUENCE VVSLDMDPYF CSQRVSLTSY SAEAQLMQFR WMARGTNGSS DTIDMTVNAH DATA SEQUENCE CHGRRTDYMM SSTGNLTVTS NVVLLTFDLS DITHIPSDLA RLVPSAGFQA DATA SEQUENCE ASFPVDVSFT RDSATHAYQA YGVYSSSRVF TITFPTGGDG TANIRSLTVR DATA SEQUENCE TGIDT 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 122 D HA 0.000 nan 4.640 nan 0.000 0.175 122 D C 0.000 176.300 176.300 0.000 0.000 2.045 122 D CA 0.000 54.000 54.000 0.000 0.000 0.868 122 D CB 0.000 40.800 40.800 0.000 0.000 0.688 123 G N 1.019 109.819 108.800 0.000 0.000 2.404 123 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 123 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 123 G C 1.474 176.375 174.900 0.000 0.000 1.174 123 G CA 0.802 45.903 45.100 0.000 0.000 0.780 123 G HN 0.157 nan 8.290 nan 0.000 0.537 124 N N 0.687 119.387 118.700 0.000 0.000 2.381 124 N HA -0.069 4.671 4.740 0.000 0.000 0.182 124 N C 2.328 177.839 175.510 0.000 0.000 1.025 124 N CA 1.010 54.060 53.050 0.000 0.000 0.888 124 N CB -0.145 38.343 38.487 0.000 0.000 0.965 124 N HN 0.259 nan 8.380 nan 0.000 0.438 125 S N 0.042 115.742 115.700 0.000 0.000 2.370 125 S HA -0.130 4.340 4.470 0.000 0.000 0.226 125 S C 1.853 176.453 174.600 0.000 0.000 1.033 125 S CA 1.738 59.938 58.200 0.000 0.000 1.011 125 S CB -0.335 62.865 63.200 0.000 0.000 0.852 125 S HN 0.344 nan 8.310 nan 0.000 0.457 126 T N 1.832 116.387 114.554 0.000 0.000 2.708 126 T HA 0.028 4.378 4.350 0.000 0.000 0.266 126 T C 2.061 176.761 174.700 0.001 0.000 1.037 126 T CA 1.326 63.426 62.100 0.001 0.000 1.146 126 T CB -0.672 68.196 68.868 0.000 0.000 0.865 126 T HN 0.525 nan 8.240 nan 0.000 0.435 127 A N 0.889 123.710 122.820 0.001 0.000 1.933 127 A HA 0.001 4.321 4.320 0.000 0.000 0.218 127 A C 2.246 179.831 177.584 0.001 0.000 1.175 127 A CA 1.138 53.175 52.037 0.001 0.000 0.628 127 A CB -0.729 18.272 19.000 0.001 0.000 0.814 127 A HN 0.530 nan 8.150 nan 0.000 0.444 128 I N -0.457 120.114 120.570 0.001 0.000 2.315 128 I HA -0.197 3.973 4.170 0.000 0.000 0.248 128 I C 2.649 178.767 176.117 0.001 0.000 1.117 128 I CA 1.252 62.552 61.300 0.001 0.000 1.404 128 I CB -0.202 37.799 38.000 0.001 0.000 1.071 128 I HN 0.209 nan 8.210 nan 0.000 0.419 129 S N 0.943 116.643 115.700 0.001 0.000 2.359 129 S HA -0.167 4.303 4.470 0.000 0.000 0.224 129 S C 1.769 176.369 174.600 0.001 0.000 1.035 129 S CA 1.441 59.641 58.200 0.001 0.000 1.018 129 S CB -0.400 62.801 63.200 0.001 0.000 0.876 129 S HN 0.450 nan 8.310 nan 0.000 0.448 130 N N 1.793 120.493 118.700 0.001 0.000 2.069 130 N HA -0.024 4.716 4.740 0.000 0.000 0.191 130 N C 1.709 177.219 175.510 0.001 0.000 1.031 130 N CA 0.964 54.014 53.050 0.001 0.000 0.852 130 N CB -0.716 37.772 38.487 0.001 0.000 1.018 130 N HN 0.335 nan 8.380 nan 0.000 0.423 131 L N 1.014 122.238 121.223 0.001 0.000 2.046 131 L HA -0.142 4.199 4.340 0.000 0.000 0.208 131 L C 2.467 179.338 176.870 0.001 0.000 1.077 131 L CA 1.177 56.017 54.840 0.001 0.000 0.747 131 L CB -0.379 41.680 42.059 0.001 0.000 0.896 131 L HN 0.179 nan 8.230 nan 0.000 0.432 132 K N -0.154 120.246 120.400 0.001 0.000 2.074 132 K HA -0.187 4.133 4.320 0.000 0.000 0.209 132 K C 2.255 178.855 176.600 0.001 0.000 1.048 132 K CA 1.803 58.090 56.287 0.001 0.000 0.926 132 K CB 0.015 32.516 32.500 0.001 0.000 0.713 132 K HN 0.151 nan 8.250 nan 0.000 0.444 133 S N 1.068 116.769 115.700 0.001 0.000 2.368 133 S HA -0.124 4.346 4.470 0.000 0.000 0.224 133 S C 1.299 175.900 174.600 0.001 0.000 1.029 133 S CA 1.483 59.684 58.200 0.001 0.000 0.988 133 S CB -0.278 62.923 63.200 0.001 0.000 0.838 133 S HN 0.381 nan 8.310 nan 0.000 0.462 134 D N 1.315 121.716 120.400 0.001 0.000 2.144 134 D HA 0.009 4.649 4.640 0.000 0.000 0.200 134 D C 1.826 178.127 176.300 0.001 0.000 0.978 134 D CA 0.727 54.728 54.000 0.001 0.000 0.833 134 D CB -0.314 40.486 40.800 0.001 0.000 0.961 134 D HN 0.359 nan 8.370 nan 0.000 0.470 135 I N 0.518 121.089 120.570 0.001 0.000 2.226 135 I HA -0.246 3.924 4.170 0.000 0.000 0.245 135 I C 2.549 178.667 176.117 0.001 0.000 1.100 135 I CA 0.798 62.099 61.300 0.001 0.000 1.374 135 I CB -0.200 37.801 38.000 0.001 0.000 1.057 135 I HN -0.067 nan 8.210 nan 0.000 0.413 136 S N 0.165 115.865 115.700 0.001 0.000 2.359 136 S HA -0.205 4.265 4.470 0.000 0.000 0.224 136 S C 2.263 176.864 174.600 0.001 0.000 1.035 136 S CA 2.138 60.339 58.200 0.001 0.000 1.018 136 S CB -0.205 62.995 63.200 0.001 0.000 0.876 136 S HN 0.405 nan 8.310 nan 0.000 0.448 137 S N 1.946 117.647 115.700 0.001 0.000 2.359 137 S HA -0.083 4.387 4.470 0.000 0.000 0.224 137 S C 1.829 176.430 174.600 0.002 0.000 1.035 137 S CA 1.331 59.532 58.200 0.002 0.000 1.018 137 S CB -0.696 62.505 63.200 0.001 0.000 0.876 137 S HN 0.579 nan 8.310 nan 0.000 0.448 138 N N 1.422 120.123 118.700 0.002 0.000 2.069 138 N HA -0.067 4.673 4.740 0.000 0.000 0.191 138 N C 1.890 177.401 175.510 0.002 0.000 1.031 138 N CA 1.361 54.413 53.050 0.002 0.000 0.852 138 N CB -1.040 37.448 38.487 0.002 0.000 1.018 138 N HN 0.471 nan 8.380 nan 0.000 0.423 139 G N 1.097 109.898 108.800 0.002 0.000 2.418 139 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 139 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 139 G C 1.658 176.560 174.900 0.002 0.000 1.158 139 G CA 0.465 45.566 45.100 0.002 0.000 0.771 139 G HN 0.250 nan 8.290 nan 0.000 0.545 140 L N 0.585 121.809 121.223 0.002 0.000 2.056 140 L HA -0.012 4.328 4.340 0.000 0.000 0.207 140 L C 3.407 180.278 176.870 0.002 0.000 1.078 140 L CA 0.911 55.752 54.840 0.002 0.000 0.749 140 L CB -0.444 41.616 42.059 0.002 0.000 0.901 140 L HN 0.295 nan 8.230 nan 0.000 0.433 141 A N 0.405 123.226 122.820 0.003 0.000 1.940 141 A HA -0.191 4.129 4.320 0.000 0.000 0.219 141 A C 2.223 179.809 177.584 0.003 0.000 1.176 141 A CA 1.593 53.632 52.037 0.003 0.000 0.631 141 A CB -0.653 18.348 19.000 0.003 0.000 0.814 141 A HN 0.355 nan 8.150 nan 0.000 0.446 142 I N -0.715 119.857 120.570 0.003 0.000 2.252 142 I HA -0.208 3.962 4.170 0.000 0.000 0.245 142 I C 2.596 178.716 176.117 0.004 0.000 1.102 142 I CA 1.690 62.992 61.300 0.004 0.000 1.385 142 I CB -0.528 37.474 38.000 0.003 0.000 1.064 142 I HN 0.244 nan 8.210 nan 0.000 0.414 143 T N 0.163 114.719 114.554 0.003 0.000 2.720 143 T HA -0.186 4.164 4.350 0.000 0.000 0.268 143 T C 1.500 176.202 174.700 0.004 0.000 1.037 143 T CA 1.630 63.732 62.100 0.003 0.000 1.144 143 T CB -0.308 68.561 68.868 0.003 0.000 0.864 143 T HN 0.310 nan 8.240 nan 0.000 0.444 144 D N 1.045 121.447 120.400 0.003 0.000 2.117 144 D HA -0.012 4.628 4.640 0.000 0.000 0.197 144 D C 2.134 178.437 176.300 0.005 0.000 0.987 144 D CA 0.716 54.718 54.000 0.004 0.000 0.829 144 D CB -0.404 40.398 40.800 0.003 0.000 0.961 144 D HN 0.313 nan 8.370 nan 0.000 0.460 145 L N 0.469 121.695 121.223 0.005 0.000 2.046 145 L HA -0.195 4.145 4.340 0.000 0.000 0.208 145 L C 2.551 179.425 176.870 0.008 0.000 1.077 145 L CA 1.114 55.959 54.840 0.007 0.000 0.747 145 L CB -0.304 41.759 42.059 0.007 0.000 0.896 145 L HN -0.000 nan 8.230 nan 0.000 0.432 146 Q N -0.273 119.531 119.800 0.007 0.000 2.084 146 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 146 Q C 1.825 177.830 176.000 0.007 0.000 0.978 146 Q CA 1.661 57.469 55.803 0.007 0.000 0.844 146 Q CB -0.120 28.622 28.738 0.006 0.000 0.898 146 Q HN 0.475 nan 8.270 nan 0.000 0.426 147 D N 0.278 120.681 120.400 0.006 0.000 2.117 147 D HA -0.132 4.508 4.640 0.000 0.000 0.197 147 D C 1.866 178.169 176.300 0.006 0.000 0.987 147 D CA 1.124 55.126 54.000 0.005 0.000 0.829 147 D CB -0.124 40.678 40.800 0.003 0.000 0.961 147 D HN 0.182 nan 8.370 nan 0.000 0.460 148 R N 0.236 120.740 120.500 0.007 0.000 2.092 148 R HA -0.030 4.310 4.340 0.000 0.000 0.231 148 R C 2.395 178.703 176.300 0.013 0.000 1.119 148 R CA 0.503 56.608 56.100 0.009 0.000 0.970 148 R CB -0.238 30.068 30.300 0.009 0.000 0.864 148 R HN 0.066 nan 8.270 nan 0.000 0.440 149 V N 1.295 121.219 119.914 0.016 0.000 2.453 149 V HA -0.215 3.905 4.120 0.000 0.000 0.247 149 V C 2.348 178.456 176.094 0.025 0.000 1.048 149 V CA 1.499 63.812 62.300 0.023 0.000 1.049 149 V CB -0.392 31.443 31.823 0.020 0.000 0.672 149 V HN 0.286 nan 8.190 nan 0.000 0.457 150 K N -0.022 120.388 120.400 0.016 0.000 2.032 150 K HA -0.234 4.086 4.320 0.000 0.000 0.209 150 K C 2.504 179.109 176.600 0.009 0.000 1.048 150 K CA 1.917 58.212 56.287 0.013 0.000 0.927 150 K CB -0.332 32.172 32.500 0.008 0.000 0.712 150 K HN 0.406 nan 8.250 nan 0.000 0.441 151 S N 0.650 116.353 115.700 0.004 0.000 2.368 151 S HA -0.106 4.364 4.470 0.000 0.000 0.225 151 S C 1.963 176.555 174.600 -0.014 0.000 1.030 151 S CA 1.127 59.323 58.200 -0.007 0.000 0.999 151 S CB -0.226 62.970 63.200 -0.007 0.000 0.844 151 S HN 0.340 nan 8.310 nan 0.000 0.459 152 L N 0.893 122.121 121.223 0.008 0.000 2.083 152 L HA -0.073 4.267 4.340 0.000 0.000 0.209 152 L C 2.588 179.490 176.870 0.053 0.000 1.083 152 L CA 1.495 56.352 54.840 0.027 0.000 0.752 152 L CB -0.512 41.591 42.059 0.073 0.000 0.899 152 L HN 0.376 nan 8.230 nan 0.000 0.433 153 E N -0.633 119.608 120.200 0.068 0.000 2.265 153 E HA -0.148 4.202 4.350 0.000 0.000 0.196 153 E C 1.995 178.619 176.600 0.040 0.000 0.996 153 E CA 0.967 57.425 56.400 0.096 0.000 0.832 153 E CB 0.075 29.812 29.700 0.063 0.000 0.756 153 E HN 0.320 nan 8.360 nan 0.000 0.491 154 S N 0.174 115.858 115.700 -0.026 0.000 2.558 154 S HA 0.007 4.478 4.470 0.000 0.000 0.217 154 S C 0.432 174.954 174.600 -0.130 0.000 0.975 154 S CA 0.041 58.209 58.200 -0.054 0.000 0.912 154 S CB 0.336 63.512 63.200 -0.041 0.000 0.776 154 S HN 0.160 nan 8.310 nan 0.000 0.526 155 T N 3.018 117.406 114.554 -0.276 0.000 2.778 155 T HA 0.144 4.494 4.350 0.000 0.000 0.282 155 T C 1.503 176.010 174.700 -0.321 0.000 0.983 155 T CA 0.325 62.181 62.100 -0.408 0.000 1.193 155 T CB 0.858 69.229 68.868 -0.829 0.000 0.938 155 T HN 0.300 nan 8.240 nan 0.000 0.523 156 A N 3.947 126.667 122.820 -0.167 0.000 1.940 156 A HA -0.136 4.184 4.320 0.000 0.000 0.219 156 A C 2.478 180.022 177.584 -0.067 0.000 1.176 156 A CA 1.949 53.930 52.037 -0.093 0.000 0.631 156 A CB -0.809 18.153 19.000 -0.062 0.000 0.814 156 A HN 0.874 nan 8.150 nan 0.000 0.446 157 S N -0.594 115.064 115.700 -0.070 0.000 2.515 157 S HA -0.067 4.403 4.470 0.000 0.000 0.231 157 S C 0.641 175.305 174.600 0.106 0.000 0.987 157 S CA -0.005 58.200 58.200 0.009 0.000 0.936 157 S CB -0.826 62.394 63.200 0.034 0.000 0.766 157 S HN 0.702 nan 8.310 nan 0.000 0.528 158 H N 1.159 120.228 119.070 -0.002 0.000 2.928 158 H HA 0.372 4.928 4.556 0.000 0.000 0.338 158 H C 1.513 176.835 175.328 -0.010 0.000 1.047 158 H CA 0.125 56.174 56.048 0.001 0.000 1.435 158 H CB 0.251 30.014 29.762 0.001 0.000 1.428 158 H HN 0.461 nan 8.280 nan 0.000 0.590 159 G N 3.162 112.026 108.800 0.107 0.000 2.203 159 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 159 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 159 G C 0.280 175.176 174.900 -0.008 0.000 1.012 159 G CA -0.094 45.030 45.100 0.040 0.000 0.749 159 G HN 0.490 nan 8.290 nan 0.000 0.512 160 L N 0.854 122.062 121.223 -0.025 0.000 2.485 160 L HA 0.415 4.755 4.340 0.000 0.000 0.275 160 L C 1.167 177.911 176.870 -0.210 0.000 1.207 160 L CA 0.830 55.572 54.840 -0.164 0.000 0.855 160 L CB 0.757 42.700 42.059 -0.194 0.000 1.114 160 L HN 0.546 nan 8.230 nan 0.000 0.485 161 S N 1.396 116.868 115.700 -0.381 0.000 2.697 161 S HA 0.763 5.233 4.470 0.000 0.000 0.289 161 S C -1.018 173.222 174.600 -0.600 0.000 1.149 161 S CA -0.860 57.180 58.200 -0.267 0.000 0.850 161 S CB 1.881 65.034 63.200 -0.078 0.000 1.151 161 S HN 0.257 nan 8.310 nan 0.000 0.491 162 F N 0.565 120.522 119.950 0.011 0.000 2.547 162 F HA 0.667 5.194 4.527 0.000 0.000 0.316 162 F C 0.379 176.185 175.800 0.010 0.000 1.121 162 F CA -0.510 57.496 58.000 0.011 0.000 0.911 162 F CB 2.413 41.420 39.000 0.012 0.000 1.179 162 F HN 0.656 nan 8.300 nan 0.000 0.443 163 S N 3.445 119.233 115.700 0.147 0.000 2.525 163 S HA 0.610 5.080 4.470 0.000 0.000 0.290 163 S C -2.639 172.018 174.600 0.095 0.000 1.152 163 S CA -1.755 56.498 58.200 0.088 0.000 1.072 163 S CB 1.007 64.233 63.200 0.043 0.000 1.027 163 S HN 0.195 nan 8.310 nan 0.000 0.500 164 P HA 0.094 nan 4.420 nan 0.000 0.264 164 P C -1.948 175.383 177.300 0.053 0.000 1.179 164 P CA -0.708 62.426 63.100 0.057 0.000 0.763 164 P CB -0.001 31.722 31.700 0.038 0.000 0.806 165 P HA 0.110 nan 4.420 nan 0.000 0.257 165 P C -0.254 177.079 177.300 0.056 0.000 1.325 165 P CA 0.335 63.466 63.100 0.052 0.000 0.850 165 P CB 0.384 32.115 31.700 0.052 0.000 1.324 166 L N 0.620 121.892 121.223 0.081 0.000 2.371 166 L HA 0.370 4.710 4.340 0.000 0.000 0.272 166 L C 0.806 177.721 176.870 0.075 0.000 1.124 166 L CA -0.102 54.787 54.840 0.082 0.000 0.816 166 L CB 0.816 42.984 42.059 0.182 0.000 1.129 166 L HN 0.051 nan 8.230 nan 0.000 0.448 167 S N 1.591 117.287 115.700 -0.007 0.000 2.607 167 S HA 0.702 5.172 4.470 0.000 0.000 0.273 167 S C -1.144 173.386 174.600 -0.115 0.000 1.148 167 S CA -0.839 57.356 58.200 -0.008 0.000 0.833 167 S CB 2.172 65.373 63.200 0.002 0.000 1.130 167 S HN 0.364 nan 8.310 nan 0.000 0.470 168 V N 0.357 120.227 119.914 -0.072 0.000 2.656 168 V HA 0.900 5.020 4.120 0.000 0.000 0.307 168 V C -0.904 175.162 176.094 -0.046 0.000 1.051 168 V CA -0.161 62.069 62.300 -0.116 0.000 0.893 168 V CB 1.445 33.199 31.823 -0.116 0.000 0.999 168 V HN 1.714 nan 8.190 nan 0.000 0.426 169 A N 4.072 126.860 122.820 -0.054 0.000 2.414 169 A HA 0.700 5.020 4.320 0.000 0.000 0.286 169 A C -0.277 177.290 177.584 -0.028 0.000 1.073 169 A CA -0.179 51.842 52.037 -0.028 0.000 0.727 169 A CB 0.819 19.804 19.000 -0.025 0.000 1.215 169 A HN 1.091 nan 8.150 nan 0.000 0.430 170 D N 1.976 122.367 120.400 -0.016 0.000 2.689 170 D HA -0.206 4.434 4.640 0.000 0.000 0.237 170 D C 1.206 177.494 176.300 -0.019 0.000 1.148 170 D CA 2.617 56.609 54.000 -0.013 0.000 0.656 170 D CB -1.245 39.547 40.800 -0.013 0.000 1.050 170 D HN 2.085 nan 8.370 nan 0.000 0.426 171 G N -2.037 106.751 108.800 -0.020 0.000 2.189 171 G HA2 -0.345 3.615 3.960 0.000 0.000 0.267 171 G HA3 -0.345 3.615 3.960 0.000 0.000 0.267 171 G C 0.423 175.288 174.900 -0.058 0.000 0.975 171 G CA 0.415 45.499 45.100 -0.025 0.000 0.644 171 G HN 0.633 nan 8.290 nan 0.000 0.537 172 V N 1.249 121.119 119.914 -0.073 0.000 2.383 172 V HA 0.555 4.675 4.120 0.000 0.000 0.275 172 V C 0.675 176.672 176.094 -0.161 0.000 1.036 172 V CA -0.756 61.486 62.300 -0.096 0.000 0.889 172 V CB 1.765 33.547 31.823 -0.068 0.000 0.985 172 V HN 0.227 nan 8.190 nan 0.000 0.459 173 V N 4.545 124.320 119.914 -0.232 0.000 2.407 173 V HA 0.501 4.621 4.120 0.000 0.000 0.278 173 V C 0.320 176.279 176.094 -0.224 0.000 1.037 173 V CA 0.077 62.150 62.300 -0.378 0.000 0.900 173 V CB 1.551 32.980 31.823 -0.657 0.000 0.983 173 V HN 0.939 nan 8.190 nan 0.000 0.459 174 S N 3.873 119.464 115.700 -0.182 0.000 2.568 174 S HA 0.675 5.146 4.470 0.000 0.000 0.293 174 S C -0.846 173.716 174.600 -0.064 0.000 1.089 174 S CA -0.552 57.591 58.200 -0.096 0.000 0.945 174 S CB 1.910 65.071 63.200 -0.066 0.000 1.077 174 S HN 0.610 nan 8.310 nan 0.000 0.485 175 L N 2.963 124.169 121.223 -0.029 0.000 2.255 175 L HA 0.417 4.757 4.340 0.000 0.000 0.289 175 L C -0.915 175.961 176.870 0.011 0.000 1.046 175 L CA -0.173 54.670 54.840 0.004 0.000 0.816 175 L CB 0.246 42.315 42.059 0.016 0.000 1.197 175 L HN 0.449 nan 8.230 nan 0.000 0.427 176 D N 6.817 127.229 120.400 0.019 0.000 2.371 176 D HA 0.218 4.858 4.640 0.000 0.000 0.256 176 D C -0.263 176.066 176.300 0.048 0.000 1.193 176 D CA 0.725 54.741 54.000 0.026 0.000 0.881 176 D CB 0.837 41.653 40.800 0.026 0.000 1.143 176 D HN 0.539 nan 8.370 nan 0.000 0.473 177 M N 1.576 121.206 119.600 0.050 0.000 2.311 177 M HA 0.122 4.602 4.480 0.000 0.000 0.325 177 M C -0.301 176.053 176.300 0.091 0.000 1.061 177 M CA -1.077 54.271 55.300 0.080 0.000 0.957 177 M CB 2.112 34.745 32.600 0.054 0.000 1.646 177 M HN 0.060 nan 8.290 nan 0.000 0.434 178 D N 5.504 125.991 120.400 0.146 0.000 2.338 178 D HA 0.132 4.772 4.640 0.000 0.000 0.255 178 D C -1.590 174.807 176.300 0.161 0.000 1.237 178 D CA -1.806 52.292 54.000 0.164 0.000 0.883 178 D CB 1.045 41.960 40.800 0.191 0.000 1.087 178 D HN 0.269 nan 8.370 nan 0.000 0.485 179 P HA -0.147 nan 4.420 nan 0.000 0.230 179 P C 0.636 177.876 177.300 -0.100 0.000 1.158 179 P CA 0.802 63.873 63.100 -0.048 0.000 0.769 179 P CB -0.032 31.572 31.700 -0.159 0.000 0.807 180 Y N -2.454 117.899 120.300 0.089 0.000 2.561 180 Y HA 0.042 4.592 4.550 0.000 0.000 0.291 180 Y C 2.153 178.127 175.900 0.124 0.000 1.141 180 Y CA 0.610 58.730 58.100 0.034 0.000 1.303 180 Y CB -0.383 38.051 38.460 -0.043 0.000 1.015 180 Y HN -0.072 nan 8.280 nan 0.000 0.547 181 F N -0.685 119.351 119.950 0.142 0.000 2.577 181 F HA 0.269 4.796 4.527 0.000 0.000 0.276 181 F C 0.640 176.514 175.800 0.124 0.000 1.032 181 F CA -0.539 57.529 58.000 0.114 0.000 1.297 181 F CB 0.334 39.373 39.000 0.066 0.000 1.061 181 F HN -0.036 nan 8.300 nan 0.000 0.680 182 C N -0.139 119.147 119.300 -0.023 0.000 3.321 182 C HA 0.857 5.317 4.460 0.000 0.000 0.329 182 C C -0.581 174.376 174.990 -0.055 0.000 1.394 182 C CA -0.286 58.623 59.018 -0.182 0.000 1.291 182 C CB 1.123 28.715 27.740 -0.247 0.000 1.606 182 C HN 0.661 nan 8.230 nan 0.000 0.463 183 S N 0.147 115.798 115.700 -0.083 0.000 2.672 183 S HA 0.808 5.278 4.470 0.000 0.000 0.271 183 S C -1.715 172.849 174.600 -0.060 0.000 1.171 183 S CA -0.552 57.613 58.200 -0.058 0.000 0.817 183 S CB 1.434 64.590 63.200 -0.073 0.000 1.150 183 S HN 1.728 nan 8.310 nan 0.000 0.478 184 Q N -0.060 119.711 119.800 -0.049 0.000 2.337 184 Q HA 0.726 5.066 4.340 0.000 0.000 0.266 184 Q C -1.190 174.781 176.000 -0.048 0.000 1.023 184 Q CA -0.686 55.089 55.803 -0.046 0.000 0.829 184 Q CB 1.532 30.251 28.738 -0.032 0.000 1.306 184 Q HN 0.644 nan 8.270 nan 0.000 0.449 185 R N 2.838 123.308 120.500 -0.050 0.000 2.564 185 R HA 0.393 4.733 4.340 0.000 0.000 0.282 185 R C -0.286 175.991 176.300 -0.038 0.000 1.573 185 R CA -0.149 55.923 56.100 -0.046 0.000 1.588 185 R CB 0.646 30.913 30.300 -0.055 0.000 1.154 185 R HN 0.670 nan 8.270 nan 0.000 0.606 186 V N -0.856 119.039 119.914 -0.032 0.000 0.558 186 V HA -0.412 3.708 4.120 0.000 0.000 0.092 186 V C 0.782 176.861 176.094 -0.025 0.000 2.022 186 V CA 2.176 64.461 62.300 -0.026 0.000 3.478 186 V CB -1.549 30.260 31.823 -0.023 0.000 0.770 186 V HN 0.752 nan 8.190 nan 0.000 0.801 187 S N 1.251 116.933 115.700 -0.029 0.000 2.687 187 S HA 0.724 5.194 4.470 0.000 0.000 0.283 187 S C -0.664 173.914 174.600 -0.037 0.000 1.170 187 S CA -0.363 57.820 58.200 -0.028 0.000 1.008 187 S CB 2.060 65.243 63.200 -0.027 0.000 1.026 187 S HN 0.985 nan 8.310 nan 0.000 0.541 188 L N 2.062 123.265 121.223 -0.033 0.000 2.418 188 L HA 0.487 4.827 4.340 0.000 0.000 0.274 188 L C 0.287 177.113 176.870 -0.072 0.000 1.135 188 L CA 1.157 55.970 54.840 -0.045 0.000 0.870 188 L CB 0.216 42.260 42.059 -0.025 0.000 1.154 188 L HN 1.014 nan 8.230 nan 0.000 0.462 189 T N 2.310 116.803 114.554 -0.101 0.000 2.669 189 T HA 0.644 4.994 4.350 0.000 0.000 0.283 189 T C -0.015 174.567 174.700 -0.196 0.000 1.019 189 T CA 0.073 62.093 62.100 -0.132 0.000 1.039 189 T CB 1.009 69.810 68.868 -0.112 0.000 1.374 189 T HN 0.812 nan 8.240 nan 0.000 0.523 190 S N 0.192 115.761 115.700 -0.217 0.000 2.625 190 S HA 0.427 4.897 4.470 0.000 0.000 0.262 190 S C 0.001 174.463 174.600 -0.231 0.000 1.223 190 S CA -0.593 57.451 58.200 -0.260 0.000 0.993 190 S CB -0.452 62.610 63.200 -0.230 0.000 1.051 190 S HN 0.814 nan 8.310 nan 0.000 0.562 191 Y N -0.151 120.053 120.300 -0.161 0.000 2.683 191 Y HA 0.389 4.939 4.550 0.000 0.000 0.340 191 Y C 1.269 177.107 175.900 -0.104 0.000 1.245 191 Y CA -0.264 57.767 58.100 -0.115 0.000 1.485 191 Y CB 0.153 38.577 38.460 -0.060 0.000 1.328 191 Y HN 0.701 nan 8.280 nan 0.000 0.603 192 S N 1.417 117.134 115.700 0.028 0.000 2.505 192 S HA 0.451 4.921 4.470 0.000 0.000 0.216 192 S C 0.888 175.492 174.600 0.007 0.000 1.018 192 S CA -0.090 58.087 58.200 -0.040 0.000 0.911 192 S CB -0.361 62.800 63.200 -0.065 0.000 0.818 192 S HN 0.992 nan 8.310 nan 0.000 0.497 193 A N 2.128 124.933 122.820 -0.024 0.000 2.498 193 A HA 0.276 4.596 4.320 0.000 0.000 0.239 193 A C 0.260 177.846 177.584 0.004 0.000 1.068 193 A CA -0.193 51.711 52.037 -0.221 0.000 0.766 193 A CB -0.107 18.358 19.000 -0.891 0.000 1.003 193 A HN 0.553 nan 8.150 nan 0.000 0.497 194 E N 0.879 121.070 120.200 -0.015 0.000 2.376 194 E HA 0.315 4.665 4.350 0.000 0.000 0.266 194 E C 0.618 177.276 176.600 0.097 0.000 1.009 194 E CA 0.142 56.582 56.400 0.067 0.000 0.902 194 E CB 0.676 30.405 29.700 0.047 0.000 0.972 194 E HN 0.765 nan 8.360 nan 0.000 0.439 195 A N 3.925 126.827 122.820 0.137 0.000 2.406 195 A HA 0.096 4.416 4.320 0.000 0.000 0.243 195 A C -0.076 177.568 177.584 0.101 0.000 1.082 195 A CA 0.135 52.233 52.037 0.100 0.000 0.786 195 A CB 0.481 19.570 19.000 0.148 0.000 1.029 195 A HN 0.648 nan 8.150 nan 0.000 0.495 196 Q N -0.709 119.143 119.800 0.085 0.000 2.345 196 Q HA 0.527 4.867 4.340 0.000 0.000 0.275 196 Q C -1.765 174.334 176.000 0.165 0.000 1.063 196 Q CA -0.783 55.089 55.803 0.114 0.000 0.819 196 Q CB 2.391 31.186 28.738 0.096 0.000 1.356 196 Q HN 0.553 nan 8.270 nan 0.000 0.418 197 L N 2.913 124.241 121.223 0.175 0.000 2.301 197 L HA 0.452 4.792 4.340 0.000 0.000 0.278 197 L C -1.163 175.802 176.870 0.159 0.000 1.022 197 L CA 0.057 55.010 54.840 0.190 0.000 0.854 197 L CB 0.851 43.000 42.059 0.151 0.000 1.226 197 L HN 0.655 nan 8.230 nan 0.000 0.429 198 M N 4.072 123.789 119.600 0.195 0.000 2.211 198 M HA 0.381 4.861 4.480 0.000 0.000 0.356 198 M C -0.449 175.982 176.300 0.218 0.000 1.216 198 M CA 0.206 55.660 55.300 0.256 0.000 1.134 198 M CB 0.868 33.704 32.600 0.392 0.000 1.564 198 M HN 0.492 nan 8.290 nan 0.000 0.463 199 Q N 3.946 123.880 119.800 0.222 0.000 2.310 199 Q HA 0.701 5.041 4.340 0.000 0.000 0.270 199 Q C -1.382 174.742 176.000 0.206 0.000 1.025 199 Q CA -0.527 55.328 55.803 0.087 0.000 0.772 199 Q CB 1.887 30.668 28.738 0.072 0.000 1.253 199 Q HN 0.657 nan 8.270 nan 0.000 0.450 200 F N -1.558 118.460 119.950 0.112 0.000 2.779 200 F HA 0.633 5.160 4.527 0.000 0.000 0.316 200 F C -1.381 174.487 175.800 0.113 0.000 1.164 200 F CA -1.417 56.640 58.000 0.096 0.000 0.924 200 F CB 1.430 40.459 39.000 0.048 0.000 1.348 200 F HN 0.269 nan 8.300 nan 0.000 0.467 201 R N 1.197 121.901 120.500 0.340 0.000 2.460 201 R HA 0.387 4.727 4.340 0.000 0.000 0.303 201 R C -2.160 174.374 176.300 0.391 0.000 0.968 201 R CA -0.551 55.701 56.100 0.254 0.000 0.889 201 R CB 1.300 31.691 30.300 0.151 0.000 1.123 201 R HN 0.823 nan 8.270 nan 0.000 0.455 202 W N 6.744 128.161 121.300 0.196 0.000 2.647 202 W HA 0.280 4.940 4.660 0.000 0.000 0.328 202 W C -1.325 175.232 176.519 0.063 0.000 1.018 202 W CA -1.317 56.148 57.345 0.199 0.000 1.245 202 W CB 1.430 31.077 29.460 0.313 0.000 1.356 202 W HN 0.497 nan 8.180 nan 0.000 0.443 203 M N 5.644 125.479 119.600 0.391 0.000 2.135 203 M HA 0.471 4.951 4.480 0.000 0.000 0.345 203 M C 0.106 176.376 176.300 -0.050 0.000 1.340 203 M CA 0.108 55.484 55.300 0.128 0.000 1.162 203 M CB 0.358 32.998 32.600 0.067 0.000 1.570 203 M HN 0.454 nan 8.290 nan 0.000 0.454 204 A N 6.204 128.829 122.820 -0.324 0.000 2.340 204 A HA 0.630 4.950 4.320 0.000 0.000 0.268 204 A C -0.548 176.771 177.584 -0.440 0.000 1.100 204 A CA -0.516 51.066 52.037 -0.757 0.000 0.803 204 A CB 0.604 18.902 19.000 -1.169 0.000 1.043 204 A HN 0.917 nan 8.150 nan 0.000 0.488 205 R N 1.246 121.481 120.500 -0.442 0.000 2.437 205 R HA 0.474 4.814 4.340 0.000 0.000 0.310 205 R C 0.263 176.417 176.300 -0.243 0.000 0.955 205 R CA -0.433 55.511 56.100 -0.260 0.000 0.851 205 R CB 1.901 32.089 30.300 -0.187 0.000 1.161 205 R HN 0.843 nan 8.270 nan 0.000 0.446 206 G N 0.687 109.375 108.800 -0.186 0.000 2.313 206 G HA2 0.130 4.090 3.960 0.000 0.000 0.250 206 G HA3 0.130 4.090 3.960 0.000 0.000 0.250 206 G C 0.768 175.582 174.900 -0.143 0.000 1.281 206 G CA -0.118 44.882 45.100 -0.168 0.000 0.917 206 G HN 0.728 nan 8.290 nan 0.000 0.501 207 T N -1.304 113.166 114.554 -0.140 0.000 3.004 207 T HA 0.237 4.588 4.350 0.000 0.000 0.266 207 T C 0.473 175.113 174.700 -0.099 0.000 0.986 207 T CA -0.360 61.675 62.100 -0.108 0.000 0.902 207 T CB 0.420 69.230 68.868 -0.097 0.000 1.118 207 T HN 0.444 nan 8.240 nan 0.000 0.522 208 N N -0.339 118.290 118.700 -0.119 0.000 2.446 208 N HA 0.476 5.216 4.740 0.000 0.000 0.272 208 N C 0.557 175.979 175.510 -0.147 0.000 1.127 208 N CA 0.585 53.567 53.050 -0.114 0.000 0.896 208 N CB 1.606 40.033 38.487 -0.100 0.000 1.658 208 N HN 0.387 nan 8.380 nan 0.000 0.483 209 G N 0.456 109.176 108.800 -0.132 0.000 2.155 209 G HA2 -0.152 3.808 3.960 0.000 0.000 0.257 209 G HA3 -0.152 3.808 3.960 0.000 0.000 0.257 209 G C -0.199 174.604 174.900 -0.160 0.000 0.983 209 G CA 0.859 45.868 45.100 -0.151 0.000 0.676 209 G HN 1.186 nan 8.290 nan 0.000 0.528 210 S N -1.579 114.036 115.700 -0.141 0.000 2.578 210 S HA 0.589 5.059 4.470 0.000 0.000 0.285 210 S C 0.357 174.891 174.600 -0.110 0.000 1.126 210 S CA 0.820 58.942 58.200 -0.130 0.000 0.878 210 S CB 0.809 63.914 63.200 -0.158 0.000 1.091 210 S HN 1.586 nan 8.310 nan 0.000 0.450 211 S N 1.845 117.490 115.700 -0.091 0.000 2.663 211 S HA 0.331 4.801 4.470 0.000 0.000 0.243 211 S C -0.060 174.494 174.600 -0.077 0.000 1.009 211 S CA -0.377 57.775 58.200 -0.080 0.000 0.988 211 S CB 0.028 63.190 63.200 -0.064 0.000 0.896 211 S HN 0.640 nan 8.310 nan 0.000 0.502 212 D N 2.715 123.063 120.400 -0.086 0.000 2.432 212 D HA 0.584 5.224 4.640 0.000 0.000 0.258 212 D C 0.164 176.409 176.300 -0.091 0.000 1.146 212 D CA 0.185 54.138 54.000 -0.078 0.000 1.015 212 D CB 1.839 42.595 40.800 -0.074 0.000 1.107 212 D HN 0.369 nan 8.370 nan 0.000 0.529 213 T N -1.382 113.124 114.554 -0.080 0.000 2.916 213 T HA 0.702 5.053 4.350 0.000 0.000 0.292 213 T C -0.364 174.291 174.700 -0.074 0.000 1.064 213 T CA -0.892 61.152 62.100 -0.093 0.000 1.011 213 T CB 1.146 69.969 68.868 -0.075 0.000 1.152 213 T HN 0.394 nan 8.240 nan 0.000 0.510 214 I N 0.629 121.148 120.570 -0.085 0.000 2.680 214 I HA 0.377 4.547 4.170 0.000 0.000 0.291 214 I C -1.752 174.348 176.117 -0.028 0.000 1.244 214 I CA -0.717 60.555 61.300 -0.047 0.000 1.042 214 I CB 1.988 39.967 38.000 -0.036 0.000 1.277 214 I HN 0.619 nan 8.210 nan 0.000 0.423 215 D N 8.798 129.205 120.400 0.012 0.000 2.277 215 D HA 0.377 5.017 4.640 0.000 0.000 0.249 215 D C -0.435 175.910 176.300 0.074 0.000 1.134 215 D CA 0.034 54.063 54.000 0.049 0.000 0.863 215 D CB 1.351 42.181 40.800 0.050 0.000 1.143 215 D HN 0.328 nan 8.370 nan 0.000 0.458 216 M N 1.385 121.061 119.600 0.126 0.000 2.268 216 M HA 0.231 4.711 4.480 0.000 0.000 0.344 216 M C 0.125 176.506 176.300 0.135 0.000 1.106 216 M CA -0.565 54.821 55.300 0.143 0.000 1.010 216 M CB 1.308 34.040 32.600 0.220 0.000 1.649 216 M HN 0.009 nan 8.290 nan 0.000 0.443 217 T N 3.192 117.792 114.554 0.076 0.000 2.749 217 T HA 0.508 4.858 4.350 0.000 0.000 0.295 217 T C 0.024 174.711 174.700 -0.023 0.000 0.936 217 T CA -0.367 61.752 62.100 0.032 0.000 1.060 217 T CB 0.541 69.426 68.868 0.028 0.000 0.904 217 T HN 0.422 nan 8.240 nan 0.000 0.500 218 V N 5.288 125.109 119.914 -0.156 0.000 2.448 218 V HA 0.413 4.533 4.120 0.000 0.000 0.295 218 V C -0.125 175.756 176.094 -0.354 0.000 1.025 218 V CA -1.099 61.023 62.300 -0.295 0.000 0.859 218 V CB 1.621 33.125 31.823 -0.532 0.000 0.988 218 V HN 0.766 nan 8.190 nan 0.000 0.431 219 N N 3.398 122.027 118.700 -0.120 0.000 2.408 219 N HA 0.659 5.399 4.740 0.000 0.000 0.280 219 N C -0.414 175.154 175.510 0.097 0.000 1.002 219 N CA -0.190 52.841 53.050 -0.031 0.000 0.907 219 N CB 2.282 40.778 38.487 0.016 0.000 1.161 219 N HN 0.823 nan 8.380 nan 0.000 0.488 220 A N 2.132 125.051 122.820 0.164 0.000 2.273 220 A HA 0.205 4.525 4.320 0.000 0.000 0.315 220 A C -0.616 177.096 177.584 0.214 0.000 1.256 220 A CA -0.663 51.531 52.037 0.261 0.000 0.851 220 A CB 0.266 19.538 19.000 0.454 0.000 1.172 220 A HN 0.768 nan 8.150 nan 0.000 0.508 221 H N 2.601 121.709 119.070 0.063 0.000 2.690 221 H HA 0.325 4.882 4.556 0.000 0.000 0.289 221 H C -1.019 174.376 175.328 0.112 0.000 1.089 221 H CA -0.361 55.730 56.048 0.072 0.000 1.299 221 H CB 0.504 30.291 29.762 0.042 0.000 1.405 221 H HN 0.660 nan 8.280 nan 0.000 0.463 222 C N 6.168 125.377 119.300 -0.152 0.000 2.251 222 C HA 0.274 4.734 4.460 0.000 0.000 0.323 222 C C -0.318 174.514 174.990 -0.263 0.000 1.241 222 C CA -0.717 58.184 59.018 -0.196 0.000 1.601 222 C CB -1.449 26.227 27.740 -0.107 0.000 2.251 222 C HN 0.896 nan 8.230 nan 0.000 0.488 223 H N 0.457 119.235 119.070 -0.485 0.000 2.823 223 H HA 0.664 5.221 4.556 0.000 0.000 0.332 223 H C 0.523 175.435 175.328 -0.693 0.000 0.980 223 H CA 0.072 55.817 56.048 -0.504 0.000 1.286 223 H CB 0.617 30.147 29.762 -0.386 0.000 1.541 223 H HN 0.952 nan 8.280 nan 0.000 0.521 224 G N 2.861 110.857 108.800 -1.339 0.000 2.596 224 G HA2 -0.377 3.584 3.960 0.000 0.000 0.295 224 G HA3 -0.377 3.584 3.960 0.000 0.000 0.295 224 G C 0.663 175.310 174.900 -0.421 0.000 1.240 224 G CA 0.292 44.705 45.100 -1.145 0.000 0.985 224 G HN 0.747 nan 8.290 nan 0.000 0.555 225 R N 0.431 120.772 120.500 -0.265 0.000 2.391 225 R HA 0.219 4.559 4.340 0.000 0.000 0.249 225 R C 0.986 177.074 176.300 -0.353 0.000 0.957 225 R CA -0.046 55.912 56.100 -0.237 0.000 1.093 225 R CB 0.273 30.506 30.300 -0.111 0.000 1.156 225 R HN 0.343 nan 8.270 nan 0.000 0.526 226 R N 0.756 120.954 120.500 -0.503 0.000 2.368 226 R HA 0.197 4.537 4.340 0.000 0.000 0.302 226 R C -1.045 174.929 176.300 -0.542 0.000 1.002 226 R CA 0.217 55.979 56.100 -0.563 0.000 0.929 226 R CB 1.206 31.062 30.300 -0.739 0.000 1.073 226 R HN -0.206 nan 8.270 nan 0.000 0.464 227 T N 4.229 118.511 114.554 -0.453 0.000 2.815 227 T HA 0.333 4.683 4.350 0.000 0.000 0.289 227 T C -1.381 173.068 174.700 -0.419 0.000 1.000 227 T CA -0.743 61.117 62.100 -0.400 0.000 0.958 227 T CB 0.845 69.447 68.868 -0.444 0.000 0.944 227 T HN 0.451 nan 8.240 nan 0.000 0.442 228 D N 2.451 122.731 120.400 -0.200 0.000 2.256 228 D HA 0.280 4.920 4.640 0.000 0.000 0.240 228 D C -0.722 175.541 176.300 -0.061 0.000 1.062 228 D CA -0.258 53.684 54.000 -0.095 0.000 0.832 228 D CB 1.197 42.066 40.800 0.115 0.000 1.135 228 D HN 0.376 nan 8.370 nan 0.000 0.484 229 Y N 1.372 121.706 120.300 0.057 0.000 2.320 229 Y HA 0.372 4.922 4.550 0.000 0.000 0.334 229 Y C 0.253 176.169 175.900 0.027 0.000 1.055 229 Y CA -0.689 57.448 58.100 0.061 0.000 1.143 229 Y CB 1.115 39.610 38.460 0.058 0.000 1.193 229 Y HN 0.140 nan 8.280 nan 0.000 0.477 230 M N 5.011 124.728 119.600 0.194 0.000 2.085 230 M HA 0.494 4.974 4.480 0.000 0.000 0.309 230 M C -1.040 175.293 176.300 0.055 0.000 0.947 230 M CA -0.116 55.238 55.300 0.091 0.000 0.918 230 M CB 1.175 33.807 32.600 0.053 0.000 1.504 230 M HN 0.445 nan 8.290 nan 0.000 0.420 231 M N 1.725 121.343 119.600 0.031 0.000 2.528 231 M HA 0.808 5.288 4.480 0.000 0.000 0.321 231 M C -0.530 175.784 176.300 0.024 0.000 1.153 231 M CA -0.698 54.612 55.300 0.018 0.000 0.951 231 M CB 2.442 35.045 32.600 0.005 0.000 1.705 231 M HN 0.680 nan 8.290 nan 0.000 0.451 232 S N 0.523 116.243 115.700 0.033 0.000 2.540 232 S HA 0.733 5.203 4.470 0.000 0.000 0.275 232 S C -0.573 174.058 174.600 0.051 0.000 1.123 232 S CA -0.843 57.379 58.200 0.037 0.000 0.907 232 S CB 1.811 65.027 63.200 0.026 0.000 1.081 232 S HN 0.774 nan 8.310 nan 0.000 0.476 233 S N 1.165 116.899 115.700 0.056 0.000 2.617 233 S HA 0.711 5.181 4.470 0.000 0.000 0.283 233 S C -0.355 174.276 174.600 0.051 0.000 1.189 233 S CA -0.578 57.658 58.200 0.060 0.000 1.036 233 S CB 1.323 64.562 63.200 0.065 0.000 1.014 233 S HN 0.779 nan 8.310 nan 0.000 0.522 234 T N 1.925 116.507 114.554 0.047 0.000 2.809 234 T HA 0.700 5.050 4.350 0.000 0.000 0.296 234 T C 0.310 175.030 174.700 0.033 0.000 1.015 234 T CA 0.790 62.914 62.100 0.040 0.000 0.954 234 T CB 0.043 68.935 68.868 0.040 0.000 0.950 234 T HN 1.598 nan 8.240 nan 0.000 0.450 235 G N 4.375 113.194 108.800 0.032 0.000 2.466 235 G HA2 -0.085 3.875 3.960 0.000 0.000 0.316 235 G HA3 -0.085 3.875 3.960 0.000 0.000 0.316 235 G C -0.857 174.059 174.900 0.027 0.000 1.270 235 G CA -0.442 44.673 45.100 0.025 0.000 0.982 235 G HN 1.058 nan 8.290 nan 0.000 0.506 236 N N -1.369 117.341 118.700 0.016 0.000 2.319 236 N HA 0.693 5.433 4.740 0.000 0.000 0.305 236 N C -0.825 174.681 175.510 -0.007 0.000 1.103 236 N CA -0.959 52.098 53.050 0.013 0.000 0.815 236 N CB 2.356 40.850 38.487 0.013 0.000 1.288 236 N HN 0.874 nan 8.380 nan 0.000 0.493 237 L N 1.432 122.644 121.223 -0.018 0.000 2.305 237 L HA 0.492 4.832 4.340 0.000 0.000 0.284 237 L C -0.723 176.109 176.870 -0.063 0.000 1.013 237 L CA -0.151 54.661 54.840 -0.045 0.000 0.819 237 L CB 1.514 43.542 42.059 -0.051 0.000 1.227 237 L HN 0.733 nan 8.230 nan 0.000 0.417 238 T N 5.061 119.578 114.554 -0.063 0.000 2.761 238 T HA 0.479 4.829 4.350 0.000 0.000 0.296 238 T C -0.036 174.607 174.700 -0.095 0.000 0.934 238 T CA -0.256 61.804 62.100 -0.066 0.000 1.091 238 T CB 0.645 69.482 68.868 -0.052 0.000 0.896 238 T HN 0.518 nan 8.240 nan 0.000 0.515 239 V N 1.408 121.257 119.914 -0.108 0.000 2.994 239 V HA 0.844 4.964 4.120 0.000 0.000 0.318 239 V C 0.729 176.759 176.094 -0.106 0.000 1.085 239 V CA -0.610 61.607 62.300 -0.138 0.000 0.998 239 V CB 1.737 33.445 31.823 -0.193 0.000 1.063 239 V HN 0.882 nan 8.190 nan 0.000 0.447 240 T N -2.074 112.413 114.554 -0.111 0.000 3.058 240 T HA 0.398 4.748 4.350 0.000 0.000 0.278 240 T C 0.571 175.220 174.700 -0.085 0.000 0.974 240 T CA 0.541 62.590 62.100 -0.085 0.000 0.893 240 T CB 0.101 68.923 68.868 -0.076 0.000 1.138 240 T HN 1.102 nan 8.240 nan 0.000 0.529 241 S N 1.085 116.720 115.700 -0.108 0.000 2.776 241 S HA 0.419 4.889 4.470 0.000 0.000 0.292 241 S C -0.031 174.499 174.600 -0.117 0.000 1.187 241 S CA -0.185 57.955 58.200 -0.101 0.000 0.834 241 S CB 1.261 64.399 63.200 -0.104 0.000 1.199 241 S HN 0.258 nan 8.310 nan 0.000 0.514 242 N N 0.514 119.151 118.700 -0.105 0.000 2.467 242 N HA 0.057 4.797 4.740 0.000 0.000 0.184 242 N C -0.073 175.344 175.510 -0.155 0.000 1.106 242 N CA 0.520 53.504 53.050 -0.111 0.000 0.892 242 N CB -0.138 38.300 38.487 -0.080 0.000 0.969 242 N HN 0.233 nan 8.380 nan 0.000 0.454 243 V N 0.424 120.230 119.914 -0.180 0.000 2.760 243 V HA 0.478 4.598 4.120 0.000 0.000 0.309 243 V C -0.855 175.058 176.094 -0.301 0.000 1.077 243 V CA -1.083 61.076 62.300 -0.234 0.000 0.910 243 V CB 2.250 33.973 31.823 -0.166 0.000 1.008 243 V HN -0.066 nan 8.190 nan 0.000 0.424 244 V N 5.538 125.164 119.914 -0.481 0.000 2.769 244 V HA 0.696 4.816 4.120 0.000 0.000 0.312 244 V C -1.391 174.412 176.094 -0.486 0.000 1.061 244 V CA -0.598 61.393 62.300 -0.515 0.000 0.931 244 V CB 2.013 33.425 31.823 -0.687 0.000 1.010 244 V HN 0.700 nan 8.190 nan 0.000 0.433 245 L N 6.168 127.210 121.223 -0.302 0.000 2.296 245 L HA 0.636 4.976 4.340 0.000 0.000 0.286 245 L C -0.651 176.114 176.870 -0.175 0.000 1.023 245 L CA -0.123 54.602 54.840 -0.193 0.000 0.812 245 L CB 1.431 43.416 42.059 -0.123 0.000 1.223 245 L HN 0.620 nan 8.230 nan 0.000 0.421 246 L N 3.046 124.215 121.223 -0.090 0.000 2.349 246 L HA 0.666 5.006 4.340 0.000 0.000 0.278 246 L C -0.312 176.456 176.870 -0.171 0.000 0.996 246 L CA 0.196 54.971 54.840 -0.109 0.000 0.825 246 L CB 1.880 43.982 42.059 0.072 0.000 1.243 246 L HN 0.570 nan 8.230 nan 0.000 0.412 247 T N 5.121 119.449 114.554 -0.377 0.000 2.824 247 T HA 0.545 4.895 4.350 0.000 0.000 0.280 247 T C -0.834 173.387 174.700 -0.799 0.000 0.995 247 T CA 0.127 61.981 62.100 -0.409 0.000 1.009 247 T CB 0.559 69.289 68.868 -0.231 0.000 0.955 247 T HN 0.247 nan 8.240 nan 0.000 0.452 248 F N 2.550 122.046 119.950 -0.756 0.000 2.434 248 F HA 0.327 4.854 4.527 0.000 0.000 0.367 248 F C 0.199 175.825 175.800 -0.289 0.000 1.093 248 F CA -1.102 56.285 58.000 -1.022 0.000 1.085 248 F CB 1.050 38.747 39.000 -2.172 0.000 1.322 248 F HN 0.406 nan 8.300 nan 0.000 0.452 249 D N 3.182 123.751 120.400 0.282 0.000 2.217 249 D HA 0.282 4.922 4.640 0.000 0.000 0.243 249 D C 1.048 177.681 176.300 0.555 0.000 1.054 249 D CA -0.325 53.902 54.000 0.378 0.000 0.838 249 D CB 1.634 42.538 40.800 0.173 0.000 1.162 249 D HN 0.449 nan 8.370 nan 0.000 0.472 250 L N 2.272 123.723 121.223 0.378 0.000 2.187 250 L HA -0.171 4.169 4.340 0.000 0.000 0.213 250 L C 2.107 178.933 176.870 -0.073 0.000 1.100 250 L CA 0.735 55.598 54.840 0.037 0.000 0.765 250 L CB -0.309 41.764 42.059 0.024 0.000 0.904 250 L HN 0.337 nan 8.230 nan 0.000 0.437 251 S N -0.666 115.056 115.700 0.036 0.000 2.442 251 S HA -0.133 4.338 4.470 0.000 0.000 0.236 251 S C 1.118 175.709 174.600 -0.015 0.000 1.007 251 S CA 0.928 59.126 58.200 -0.003 0.000 0.965 251 S CB -0.182 63.033 63.200 0.025 0.000 0.773 251 S HN 0.444 nan 8.310 nan 0.000 0.504 252 D N 0.757 121.185 120.400 0.045 0.000 2.325 252 D HA 0.221 4.861 4.640 0.000 0.000 0.225 252 D C 0.071 176.359 176.300 -0.019 0.000 1.096 252 D CA 0.099 54.146 54.000 0.078 0.000 0.844 252 D CB 0.139 41.071 40.800 0.220 0.000 0.925 252 D HN 0.370 nan 8.370 nan 0.000 0.513 253 I N 1.186 121.586 120.570 -0.282 0.000 2.371 253 I HA 0.033 4.203 4.170 0.000 0.000 0.290 253 I C 0.452 176.439 176.117 -0.217 0.000 1.028 253 I CA 0.090 61.149 61.300 -0.401 0.000 1.345 253 I CB 1.198 38.725 38.000 -0.789 0.000 1.407 253 I HN -0.331 nan 8.210 nan 0.000 0.501 254 T N 5.474 119.955 114.554 -0.122 0.000 2.771 254 T HA 0.210 4.560 4.350 0.000 0.000 0.291 254 T C -0.175 174.412 174.700 -0.188 0.000 0.954 254 T CA -0.081 61.882 62.100 -0.227 0.000 1.045 254 T CB 0.026 68.743 68.868 -0.253 0.000 0.917 254 T HN 0.570 nan 8.240 nan 0.000 0.484 255 H N 0.188 119.238 119.070 -0.033 0.000 2.847 255 H HA -0.142 4.414 4.556 0.000 0.000 0.336 255 H C 0.067 175.331 175.328 -0.107 0.000 1.221 255 H CA -0.277 55.751 56.048 -0.034 0.000 1.162 255 H CB -1.671 28.104 29.762 0.021 0.000 1.566 255 H HN 0.575 nan 8.280 nan 0.000 0.430 256 I N 2.663 123.173 120.570 -0.099 0.000 2.741 256 I HA 0.054 4.224 4.170 0.000 0.000 0.288 256 I C -1.297 174.709 176.117 -0.185 0.000 1.192 256 I CA -0.615 60.530 61.300 -0.258 0.000 1.426 256 I CB 0.547 38.411 38.000 -0.227 0.000 1.367 256 I HN 0.110 nan 8.210 nan 0.000 0.563 257 P HA 0.068 nan 4.420 nan 0.000 0.270 257 P C 0.483 177.727 177.300 -0.092 0.000 1.227 257 P CA -0.008 63.018 63.100 -0.122 0.000 0.788 257 P CB 0.450 32.075 31.700 -0.124 0.000 0.926 258 S N -0.665 115.009 115.700 -0.044 0.000 2.355 258 S HA -0.130 4.340 4.470 0.000 0.000 0.222 258 S C 0.985 175.558 174.600 -0.044 0.000 1.031 258 S CA 1.001 59.179 58.200 -0.035 0.000 0.993 258 S CB -0.671 62.523 63.200 -0.011 0.000 0.859 258 S HN 0.459 nan 8.310 nan 0.000 0.453 259 D N 1.370 121.747 120.400 -0.039 0.000 2.608 259 D HA 0.217 4.857 4.640 0.000 0.000 0.224 259 D C 0.708 176.950 176.300 -0.096 0.000 1.123 259 D CA -0.272 53.692 54.000 -0.060 0.000 1.030 259 D CB 0.185 40.959 40.800 -0.043 0.000 1.093 259 D HN 0.214 nan 8.370 nan 0.000 0.497 260 L N 2.410 123.572 121.223 -0.102 0.000 2.191 260 L HA -0.029 4.311 4.340 0.000 0.000 0.212 260 L C 2.064 178.869 176.870 -0.108 0.000 1.103 260 L CA 1.454 56.223 54.840 -0.117 0.000 0.769 260 L CB -0.557 41.436 42.059 -0.111 0.000 0.908 260 L HN 0.296 nan 8.230 nan 0.000 0.438 261 A N -0.583 122.162 122.820 -0.125 0.000 2.032 261 A HA -0.216 4.104 4.320 0.000 0.000 0.221 261 A C 2.177 179.644 177.584 -0.194 0.000 1.165 261 A CA 1.432 53.375 52.037 -0.156 0.000 0.645 261 A CB -0.523 18.362 19.000 -0.193 0.000 0.807 261 A HN 0.449 nan 8.150 nan 0.000 0.453 262 R N -0.567 119.816 120.500 -0.195 0.000 2.316 262 R HA 0.098 4.438 4.340 0.000 0.000 0.202 262 R C 0.923 177.146 176.300 -0.130 0.000 1.029 262 R CA 0.587 56.565 56.100 -0.204 0.000 1.018 262 R CB -0.391 29.808 30.300 -0.170 0.000 0.888 262 R HN 0.584 nan 8.270 nan 0.000 0.471 263 L N 0.280 121.475 121.223 -0.047 0.000 2.728 263 L HA 0.240 4.580 4.340 0.000 0.000 0.238 263 L C -0.046 176.898 176.870 0.123 0.000 1.143 263 L CA -0.097 54.811 54.840 0.114 0.000 0.937 263 L CB 0.811 42.962 42.059 0.153 0.000 1.225 263 L HN -0.242 nan 8.230 nan 0.000 0.507 264 V N 2.535 122.430 119.914 -0.032 0.000 2.370 264 V HA 0.333 4.453 4.120 0.000 0.000 0.283 264 V C -1.978 173.986 176.094 -0.217 0.000 1.023 264 V CA -1.583 60.673 62.300 -0.074 0.000 0.857 264 V CB 1.628 33.408 31.823 -0.072 0.000 0.985 264 V HN -0.010 nan 8.190 nan 0.000 0.443 265 P HA 0.125 nan 4.420 nan 0.000 0.272 265 P C 0.046 177.192 177.300 -0.258 0.000 1.223 265 P CA -0.014 62.822 63.100 -0.441 0.000 0.784 265 P CB 0.826 32.105 31.700 -0.702 0.000 0.923 266 S N 1.152 116.740 115.700 -0.187 0.000 2.576 266 S HA 0.183 4.653 4.470 0.000 0.000 0.272 266 S C 1.652 176.222 174.600 -0.049 0.000 1.352 266 S CA 0.054 58.191 58.200 -0.105 0.000 1.021 266 S CB 0.154 63.302 63.200 -0.086 0.000 0.887 266 S HN 0.569 nan 8.310 nan 0.000 0.542 267 A N 2.788 125.581 122.820 -0.045 0.000 1.917 267 A HA 0.050 4.370 4.320 0.000 0.000 0.219 267 A C 2.227 179.812 177.584 0.002 0.000 1.182 267 A CA 1.949 53.974 52.037 -0.021 0.000 0.633 267 A CB -1.858 17.129 19.000 -0.022 0.000 0.819 267 A HN 1.187 nan 8.150 nan 0.000 0.448 268 G N -1.542 107.261 108.800 0.004 0.000 2.421 268 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 268 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 268 G C 1.470 176.392 174.900 0.036 0.000 1.171 268 G CA 1.086 46.195 45.100 0.014 0.000 0.775 268 G HN 0.474 nan 8.290 nan 0.000 0.543 269 F N 1.363 121.264 119.950 -0.080 0.000 2.134 269 F HA -0.071 4.456 4.527 0.000 0.000 0.299 269 F C 2.967 178.752 175.800 -0.024 0.000 1.097 269 F CA 1.846 59.799 58.000 -0.078 0.000 1.264 269 F CB -0.112 38.787 39.000 -0.169 0.000 1.001 269 F HN 0.174 nan 8.300 nan 0.000 0.479 270 Q N -0.318 119.528 119.800 0.076 0.000 2.364 270 Q HA -0.147 4.193 4.340 0.000 0.000 0.209 270 Q C 2.251 178.302 176.000 0.085 0.000 0.977 270 Q CA 0.891 56.750 55.803 0.094 0.000 0.885 270 Q CB -0.371 28.396 28.738 0.047 0.000 0.941 270 Q HN 0.524 nan 8.270 nan 0.000 0.464 271 A N 0.433 123.259 122.820 0.011 0.000 2.121 271 A HA 0.183 4.503 4.320 0.000 0.000 0.218 271 A C 0.912 178.496 177.584 0.001 0.000 1.154 271 A CA 1.040 53.084 52.037 0.011 0.000 0.679 271 A CB 0.017 19.014 19.000 -0.006 0.000 0.795 271 A HN 0.293 nan 8.150 nan 0.000 0.458 272 A N -1.321 121.478 122.820 -0.035 0.000 2.498 272 A HA 0.648 4.968 4.320 0.000 0.000 0.298 272 A C 0.141 177.755 177.584 0.050 0.000 1.075 272 A CA -0.355 51.668 52.037 -0.024 0.000 0.714 272 A CB 0.663 19.618 19.000 -0.075 0.000 1.299 272 A HN 0.166 nan 8.150 nan 0.000 0.407 273 S N 0.048 115.775 115.700 0.045 0.000 2.566 273 S HA 0.515 4.985 4.470 0.000 0.000 0.280 273 S C -0.465 174.218 174.600 0.138 0.000 1.343 273 S CA 0.555 58.781 58.200 0.043 0.000 1.036 273 S CB -0.268 62.908 63.200 -0.039 0.000 0.866 273 S HN 0.913 nan 8.310 nan 0.000 0.526 274 F N -0.546 119.486 119.950 0.137 0.000 2.613 274 F HA 0.721 5.248 4.527 0.000 0.000 0.310 274 F C -3.125 172.795 175.800 0.200 0.000 1.085 274 F CA -3.232 54.857 58.000 0.148 0.000 0.945 274 F CB 0.555 39.622 39.000 0.112 0.000 1.298 274 F HN 0.229 nan 8.300 nan 0.000 0.455 275 P HA 0.359 nan 4.420 nan 0.000 0.275 275 P C -1.079 176.188 177.300 -0.055 0.000 1.228 275 P CA -0.285 62.708 63.100 -0.178 0.000 0.786 275 P CB 1.993 33.639 31.700 -0.091 0.000 0.927 276 V N 2.706 122.481 119.914 -0.232 0.000 2.733 276 V HA 0.259 4.379 4.120 0.000 0.000 0.306 276 V C -0.477 175.542 176.094 -0.124 0.000 1.084 276 V CA -0.616 61.629 62.300 -0.091 0.000 0.905 276 V CB 2.252 34.029 31.823 -0.075 0.000 1.010 276 V HN 0.440 nan 8.190 nan 0.000 0.424 277 D N 3.169 123.526 120.400 -0.071 0.000 2.198 277 D HA 0.574 5.214 4.640 0.000 0.000 0.245 277 D C -0.210 176.038 176.300 -0.086 0.000 1.079 277 D CA 0.068 54.025 54.000 -0.071 0.000 0.854 277 D CB 2.264 43.033 40.800 -0.053 0.000 1.148 277 D HN 0.539 nan 8.370 nan 0.000 0.456 278 V N -0.593 119.264 119.914 -0.095 0.000 2.823 278 V HA 0.900 5.020 4.120 0.000 0.000 0.312 278 V C -0.383 175.648 176.094 -0.106 0.000 1.072 278 V CA -0.747 61.460 62.300 -0.155 0.000 0.937 278 V CB 1.901 33.470 31.823 -0.424 0.000 1.013 278 V HN 0.603 nan 8.190 nan 0.000 0.430 279 S N 3.141 118.796 115.700 -0.076 0.000 2.588 279 S HA 1.002 5.472 4.470 0.000 0.000 0.275 279 S C -0.980 173.648 174.600 0.047 0.000 1.130 279 S CA -0.520 57.595 58.200 -0.143 0.000 0.855 279 S CB 2.056 65.161 63.200 -0.159 0.000 1.116 279 S HN 2.184 nan 8.310 nan 0.000 0.472 280 F N -2.012 117.956 119.950 0.031 0.000 2.817 280 F HA 0.774 5.302 4.527 0.000 0.000 0.317 280 F C -1.018 174.849 175.800 0.111 0.000 1.168 280 F CA -0.996 57.046 58.000 0.070 0.000 0.911 280 F CB 0.896 39.967 39.000 0.118 0.000 1.337 280 F HN 0.535 nan 8.300 nan 0.000 0.464 281 T N 1.464 116.253 114.554 0.392 0.000 2.824 281 T HA 0.633 4.983 4.350 0.000 0.000 0.280 281 T C -1.131 173.830 174.700 0.435 0.000 0.995 281 T CA -0.663 61.608 62.100 0.285 0.000 1.009 281 T CB 1.478 70.434 68.868 0.146 0.000 0.955 281 T HN 0.785 nan 8.240 nan 0.000 0.452 282 R N 2.062 122.812 120.500 0.416 0.000 2.533 282 R HA 0.273 4.613 4.340 0.000 0.000 0.288 282 R C -1.133 175.310 176.300 0.238 0.000 1.039 282 R CA -0.442 55.866 56.100 0.348 0.000 0.909 282 R CB 0.771 31.334 30.300 0.439 0.000 1.195 282 R HN 0.664 nan 8.270 nan 0.000 0.438 283 D N 2.966 123.458 120.400 0.154 0.000 2.686 283 D HA -0.169 4.471 4.640 0.000 0.000 0.235 283 D C -0.492 175.860 176.300 0.087 0.000 1.160 283 D CA 1.801 55.866 54.000 0.107 0.000 0.645 283 D CB -0.979 39.886 40.800 0.109 0.000 1.039 283 D HN 0.779 nan 8.370 nan 0.000 0.423 284 S N -3.276 112.471 115.700 0.078 0.000 3.476 284 S HA -0.195 4.275 4.470 0.000 0.000 0.309 284 S C 0.372 174.983 174.600 0.018 0.000 1.222 284 S CA 1.032 59.259 58.200 0.044 0.000 0.922 284 S CB -1.103 62.115 63.200 0.029 0.000 1.023 284 S HN 1.040 nan 8.310 nan 0.000 0.591 285 A N 0.452 123.286 122.820 0.023 0.000 2.386 285 A HA 0.738 5.058 4.320 0.000 0.000 0.311 285 A C 0.143 177.630 177.584 -0.162 0.000 1.068 285 A CA -0.390 51.597 52.037 -0.083 0.000 0.743 285 A CB 1.208 20.145 19.000 -0.104 0.000 1.258 285 A HN 0.186 nan 8.150 nan 0.000 0.429 286 T N 2.745 117.141 114.554 -0.264 0.000 2.910 286 T HA 0.494 4.844 4.350 0.000 0.000 0.293 286 T C -0.381 173.931 174.700 -0.647 0.000 1.015 286 T CA 0.147 62.059 62.100 -0.312 0.000 1.094 286 T CB 0.122 68.853 68.868 -0.229 0.000 0.968 286 T HN 0.600 nan 8.240 nan 0.000 0.521 287 H N -0.024 118.730 119.070 -0.526 0.000 2.821 287 H HA 0.697 5.253 4.556 0.000 0.000 0.373 287 H C -0.682 174.113 175.328 -0.890 0.000 1.165 287 H CA -0.855 54.755 56.048 -0.730 0.000 1.154 287 H CB 2.123 31.394 29.762 -0.819 0.000 1.765 287 H HN 0.751 nan 8.280 nan 0.000 0.549 288 A N 2.288 124.567 122.820 -0.901 0.000 2.517 288 A HA 0.602 4.922 4.320 0.000 0.000 0.297 288 A C -2.103 174.926 177.584 -0.925 0.000 1.050 288 A CA -0.590 51.035 52.037 -0.687 0.000 0.694 288 A CB 1.323 20.090 19.000 -0.389 0.000 1.277 288 A HN 0.519 nan 8.150 nan 0.000 0.400 289 Y N 0.206 120.480 120.300 -0.044 0.000 2.492 289 Y HA 0.554 5.104 4.550 0.000 0.000 0.346 289 Y C 0.118 176.003 175.900 -0.026 0.000 0.997 289 Y CA -0.835 57.272 58.100 0.011 0.000 1.025 289 Y CB 2.232 40.752 38.460 0.100 0.000 1.263 289 Y HN 0.723 nan 8.280 nan 0.000 0.454 290 Q N 2.411 122.283 119.800 0.120 0.000 2.307 290 Q HA 0.632 4.972 4.340 0.000 0.000 0.261 290 Q C -0.929 175.061 176.000 -0.017 0.000 1.051 290 Q CA 0.000 55.804 55.803 0.002 0.000 0.911 290 Q CB 0.434 29.180 28.738 0.014 0.000 1.227 290 Q HN 0.761 nan 8.270 nan 0.000 0.418 291 A N 4.092 126.822 122.820 -0.150 0.000 2.468 291 A HA 0.859 5.179 4.320 0.000 0.000 0.270 291 A C -1.475 175.747 177.584 -0.604 0.000 1.217 291 A CA -0.540 51.427 52.037 -0.116 0.000 0.908 291 A CB 0.916 19.972 19.000 0.092 0.000 1.423 291 A HN 0.699 nan 8.150 nan 0.000 0.459 292 Y N -2.001 118.293 120.300 -0.011 0.000 2.534 292 Y HA 0.587 5.137 4.550 0.000 0.000 0.345 292 Y C 0.625 176.373 175.900 -0.254 0.000 1.031 292 Y CA -0.151 57.861 58.100 -0.146 0.000 1.022 292 Y CB 2.459 40.847 38.460 -0.121 0.000 1.292 292 Y HN 0.964 nan 8.280 nan 0.000 0.459 293 G N 0.318 108.800 108.800 -0.531 0.000 2.600 293 G HA2 0.688 4.648 3.960 0.000 0.000 0.303 293 G HA3 0.688 4.648 3.960 0.000 0.000 0.303 293 G C -1.898 172.552 174.900 -0.750 0.000 1.253 293 G CA -1.027 43.678 45.100 -0.660 0.000 0.974 293 G HN 0.612 nan 8.290 nan 0.000 0.483 294 V N -0.470 119.315 119.914 -0.215 0.000 2.969 294 V HA 0.529 4.649 4.120 0.000 0.000 0.304 294 V C -1.774 174.475 176.094 0.258 0.000 1.192 294 V CA -1.020 61.344 62.300 0.106 0.000 0.962 294 V CB 1.841 33.708 31.823 0.074 0.000 1.045 294 V HN 0.691 nan 8.190 nan 0.000 0.428 295 Y N 3.843 124.418 120.300 0.459 0.000 2.359 295 Y HA 0.280 4.830 4.550 0.000 0.000 0.334 295 Y C 1.657 177.707 175.900 0.250 0.000 1.058 295 Y CA 0.919 59.261 58.100 0.403 0.000 1.244 295 Y CB 1.969 40.646 38.460 0.362 0.000 1.187 295 Y HN 0.807 nan 8.280 nan 0.000 0.510 296 S N 0.191 116.088 115.700 0.328 0.000 2.458 296 S HA 0.113 4.583 4.470 0.000 0.000 0.223 296 S C 0.497 175.227 174.600 0.218 0.000 1.019 296 S CA 0.437 58.767 58.200 0.217 0.000 0.937 296 S CB -0.083 63.203 63.200 0.144 0.000 0.788 296 S HN 0.582 nan 8.310 nan 0.000 0.511 297 S N 0.441 116.314 115.700 0.289 0.000 2.672 297 S HA 0.487 4.957 4.470 0.000 0.000 0.271 297 S C 0.656 175.429 174.600 0.288 0.000 1.171 297 S CA -0.051 58.286 58.200 0.227 0.000 0.817 297 S CB 0.815 64.115 63.200 0.167 0.000 1.150 297 S HN 0.387 nan 8.310 nan 0.000 0.478 298 S N 0.303 116.109 115.700 0.176 0.000 2.447 298 S HA -0.001 4.469 4.470 0.000 0.000 0.233 298 S C 1.281 176.012 174.600 0.217 0.000 1.006 298 S CA 0.533 58.803 58.200 0.116 0.000 0.957 298 S CB -0.556 62.670 63.200 0.042 0.000 0.773 298 S HN 0.698 nan 8.310 nan 0.000 0.507 299 R N 0.095 120.760 120.500 0.276 0.000 2.362 299 R HA 0.378 4.718 4.340 0.000 0.000 0.227 299 R C -0.845 175.720 176.300 0.442 0.000 0.905 299 R CA 0.072 56.359 56.100 0.311 0.000 1.067 299 R CB 0.852 31.267 30.300 0.192 0.000 1.078 299 R HN 0.274 nan 8.270 nan 0.000 0.516 300 V N 1.723 121.942 119.914 0.509 0.000 2.612 300 V HA 0.360 4.480 4.120 0.000 0.000 0.301 300 V C -0.898 175.413 176.094 0.362 0.000 1.059 300 V CA -1.064 61.460 62.300 0.374 0.000 0.886 300 V CB 1.503 33.453 31.823 0.212 0.000 1.007 300 V HN 0.120 nan 8.190 nan 0.000 0.426 301 F N 1.407 121.364 119.950 0.012 0.000 2.593 301 F HA 0.960 5.487 4.527 0.000 0.000 0.320 301 F C -0.292 175.494 175.800 -0.022 0.000 1.060 301 F CA -0.690 57.165 58.000 -0.242 0.000 0.940 301 F CB 2.181 40.679 39.000 -0.838 0.000 1.268 301 F HN 0.305 nan 8.300 nan 0.000 0.475 302 T N 3.839 118.464 114.554 0.119 0.000 2.848 302 T HA 0.579 4.929 4.350 0.000 0.000 0.285 302 T C -0.465 174.324 174.700 0.148 0.000 0.995 302 T CA -0.587 61.546 62.100 0.055 0.000 0.970 302 T CB 1.422 70.296 68.868 0.010 0.000 0.976 302 T HN 0.781 nan 8.240 nan 0.000 0.441 303 I N 0.146 120.835 120.570 0.198 0.000 2.437 303 I HA 0.756 4.926 4.170 0.000 0.000 0.298 303 I C -0.530 175.703 176.117 0.193 0.000 0.984 303 I CA -0.496 60.932 61.300 0.214 0.000 1.214 303 I CB 1.706 39.892 38.000 0.309 0.000 1.365 303 I HN 0.360 nan 8.210 nan 0.000 0.469 304 T N 7.026 121.680 114.554 0.168 0.000 2.792 304 T HA 0.696 5.046 4.350 0.000 0.000 0.280 304 T C -0.758 174.069 174.700 0.212 0.000 0.990 304 T CA -0.279 61.873 62.100 0.087 0.000 0.960 304 T CB 0.798 69.687 68.868 0.034 0.000 0.939 304 T HN 0.565 nan 8.240 nan 0.000 0.439 305 F N 1.532 121.477 119.950 -0.007 0.000 2.668 305 F HA 0.766 5.293 4.527 0.000 0.000 0.309 305 F C -3.375 172.373 175.800 -0.088 0.000 1.117 305 F CA -3.244 54.752 58.000 -0.006 0.000 0.951 305 F CB 0.421 39.484 39.000 0.105 0.000 1.323 305 F HN 0.205 nan 8.300 nan 0.000 0.451 306 P HA 0.212 nan 4.420 nan 0.000 0.271 306 P C 0.418 177.728 177.300 0.017 0.000 1.218 306 P CA -0.120 62.824 63.100 -0.260 0.000 0.780 306 P CB 1.106 32.342 31.700 -0.774 0.000 0.901 307 T N -2.005 112.518 114.554 -0.053 0.000 3.069 307 T HA 0.296 4.646 4.350 0.000 0.000 0.252 307 T C 1.290 176.076 174.700 0.142 0.000 1.053 307 T CA 0.377 62.457 62.100 -0.033 0.000 0.964 307 T CB -0.794 67.946 68.868 -0.213 0.000 1.005 307 T HN 0.637 nan 8.240 nan 0.000 0.532 308 G N -0.054 108.786 108.800 0.067 0.000 2.148 308 G HA2 0.170 4.130 3.960 0.000 0.000 0.254 308 G HA3 0.170 4.130 3.960 0.000 0.000 0.254 308 G C 0.476 175.324 174.900 -0.087 0.000 0.981 308 G CA -0.201 44.782 45.100 -0.195 0.000 0.670 308 G HN 1.430 nan 8.290 nan 0.000 0.528 309 G N -1.537 107.244 108.800 -0.032 0.000 2.428 309 G HA2 0.541 4.501 3.960 0.000 0.000 0.305 309 G HA3 0.541 4.501 3.960 0.000 0.000 0.305 309 G C -2.006 172.879 174.900 -0.024 0.000 1.260 309 G CA 0.185 45.283 45.100 -0.004 0.000 0.853 309 G HN 0.292 nan 8.290 nan 0.000 0.480 310 D N -0.593 119.797 120.400 -0.017 0.000 2.477 310 D HA 0.618 5.258 4.640 0.000 0.000 0.234 310 D C 0.668 176.951 176.300 -0.028 0.000 1.048 310 D CA 0.822 54.805 54.000 -0.029 0.000 0.959 310 D CB 2.056 42.843 40.800 -0.021 0.000 1.408 310 D HN 1.472 nan 8.370 nan 0.000 0.496 311 G N 0.200 108.978 108.800 -0.036 0.000 2.698 311 G HA2 -0.213 3.747 3.960 0.000 0.000 0.233 311 G HA3 -0.213 3.747 3.960 0.000 0.000 0.233 311 G C -0.271 174.605 174.900 -0.040 0.000 1.352 311 G CA -0.498 44.581 45.100 -0.034 0.000 0.879 311 G HN 0.477 nan 8.290 nan 0.000 0.567 312 T N 1.163 115.697 114.554 -0.033 0.000 2.851 312 T HA 0.664 5.014 4.350 0.000 0.000 0.298 312 T C 0.702 175.385 174.700 -0.028 0.000 0.977 312 T CA 1.329 63.407 62.100 -0.037 0.000 1.126 312 T CB 0.918 69.768 68.868 -0.030 0.000 0.916 312 T HN 2.004 nan 8.240 nan 0.000 0.529 313 A N 3.928 126.726 122.820 -0.036 0.000 2.581 313 A HA 0.701 5.021 4.320 0.000 0.000 0.290 313 A C -1.355 176.211 177.584 -0.030 0.000 1.119 313 A CA -1.026 50.999 52.037 -0.021 0.000 0.670 313 A CB 1.366 20.358 19.000 -0.013 0.000 1.280 313 A HN 0.674 nan 8.150 nan 0.000 0.425 314 N N 0.816 119.512 118.700 -0.007 0.000 2.354 314 N HA 0.582 5.322 4.740 0.000 0.000 0.287 314 N C -0.931 174.586 175.510 0.011 0.000 1.016 314 N CA -0.188 52.857 53.050 -0.008 0.000 0.871 314 N CB 2.007 40.498 38.487 0.007 0.000 1.299 314 N HN 0.771 nan 8.380 nan 0.000 0.482 315 I N -1.060 119.496 120.570 -0.024 0.000 2.607 315 I HA 0.644 4.814 4.170 0.000 0.000 0.305 315 I C -0.334 175.820 176.117 0.061 0.000 0.995 315 I CA -0.761 60.546 61.300 0.013 0.000 1.148 315 I CB 1.769 39.620 38.000 -0.247 0.000 1.323 315 I HN 0.209 nan 8.210 nan 0.000 0.461 316 R N 2.074 122.664 120.500 0.150 0.000 2.855 316 R HA 0.506 4.846 4.340 0.000 0.000 0.266 316 R C -0.255 176.141 176.300 0.160 0.000 1.034 316 R CA -0.966 55.208 56.100 0.122 0.000 0.944 316 R CB 1.982 32.341 30.300 0.099 0.000 1.219 316 R HN 0.845 nan 8.270 nan 0.000 0.474 317 S N 0.511 116.277 115.700 0.110 0.000 3.614 317 S HA -0.160 4.310 4.470 0.000 0.000 0.360 317 S C -0.250 174.426 174.600 0.126 0.000 1.023 317 S CA 0.350 58.609 58.200 0.098 0.000 1.114 317 S CB -1.227 62.024 63.200 0.084 0.000 0.907 317 S HN 0.427 nan 8.310 nan 0.000 0.470 318 L N 2.820 124.122 121.223 0.131 0.000 2.410 318 L HA 0.513 4.853 4.340 0.000 0.000 0.273 318 L C 0.695 177.609 176.870 0.074 0.000 1.144 318 L CA 0.941 55.864 54.840 0.139 0.000 0.863 318 L CB 0.637 42.762 42.059 0.110 0.000 1.140 318 L HN 0.387 nan 8.230 nan 0.000 0.463 319 T N 2.470 117.050 114.554 0.042 0.000 2.887 319 T HA 0.788 5.138 4.350 0.000 0.000 0.288 319 T C -0.653 174.027 174.700 -0.033 0.000 1.021 319 T CA -0.811 61.293 62.100 0.008 0.000 1.000 319 T CB 1.632 70.498 68.868 -0.003 0.000 1.034 319 T HN 0.388 nan 8.240 nan 0.000 0.467 320 V N 2.359 122.256 119.914 -0.029 0.000 2.638 320 V HA 0.696 4.816 4.120 0.000 0.000 0.306 320 V C -0.263 175.819 176.094 -0.020 0.000 1.052 320 V CA -0.927 61.338 62.300 -0.058 0.000 0.885 320 V CB 1.869 33.637 31.823 -0.092 0.000 0.999 320 V HN 1.027 nan 8.190 nan 0.000 0.424 321 R N 2.433 122.927 120.500 -0.009 0.000 2.502 321 R HA 0.769 5.109 4.340 0.000 0.000 0.300 321 R C -0.956 175.378 176.300 0.056 0.000 0.984 321 R CA -0.035 56.085 56.100 0.034 0.000 0.882 321 R CB 2.099 32.408 30.300 0.017 0.000 1.180 321 R HN 0.842 nan 8.270 nan 0.000 0.444 322 T N 1.380 116.002 114.554 0.113 0.000 2.711 322 T HA 0.728 5.078 4.350 0.000 0.000 0.302 322 T C -1.434 173.320 174.700 0.090 0.000 1.373 322 T CA -0.271 61.912 62.100 0.139 0.000 1.000 322 T CB 1.673 70.672 68.868 0.218 0.000 1.483 322 T HN 0.745 nan 8.240 nan 0.000 0.499 323 G N 0.622 109.436 108.800 0.023 0.000 2.690 323 G HA2 0.736 4.696 3.960 0.000 0.000 0.293 323 G HA3 0.736 4.696 3.960 0.000 0.000 0.293 323 G C -1.435 173.243 174.900 -0.371 0.000 1.399 323 G CA -0.637 44.362 45.100 -0.168 0.000 0.890 323 G HN 1.069 nan 8.290 nan 0.000 0.485 324 I N -1.864 118.315 120.570 -0.652 0.000 2.865 324 I HA 0.651 4.822 4.170 0.000 0.000 0.302 324 I C -1.650 173.812 176.117 -1.093 0.000 1.140 324 I CA -1.175 59.371 61.300 -1.256 0.000 1.021 324 I CB 2.863 40.242 38.000 -1.034 0.000 1.233 324 I HN 0.143 nan 8.210 nan 0.000 0.427 325 D N 3.713 123.220 120.400 -1.488 0.000 2.232 325 D HA 0.398 5.038 4.640 0.000 0.000 0.242 325 D C 0.143 176.107 176.300 -0.560 0.000 1.093 325 D CA 0.088 53.671 54.000 -0.694 0.000 0.845 325 D CB 2.154 42.760 40.800 -0.324 0.000 1.124 325 D HN 0.808 nan 8.370 nan 0.000 0.467 326 T N 0.000 114.314 114.554 -0.400 0.000 3.816 326 T HA 0.000 4.350 4.350 0.000 0.000 0.228 326 T CA 0.000 61.907 62.100 -0.322 0.000 1.349 326 T CB 0.000 68.675 68.868 -0.321 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658