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 3e8k_1_C DATA FIRST_RESID 127 DATA SEQUENCE PGLRRLTIRD LLAQGRTSSN ALEYVREEVF TNAPGDXXXX XXXXXSDITF DATA SEQUENCE SKQTANVKTI AHWVQASRQV MDDAPMLQSY INNRLMYGLA LKEEGQLLNG DATA SEQUENCE DGTGDNLEGL NKVATAYDTS LNATGDTRAD IIAHAIYQVT ESEFSASGIV DATA SEQUENCE LNPRDWHNIA LLKDNEGRYI FGGPQAFTSN IMWGLPVVPT KAQAAGTFTV DATA SEQUENCE GGFDMASQVF DRMDATVEVS REDRDNFVKN MLTILCEERL ALAHYRPTAI DATA SEQUENCE IKGTFSS 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 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P C 0.000 177.367 177.300 0.112 0.000 1.155 127 P CA 0.000 63.148 63.100 0.080 0.000 0.800 127 P CB 0.000 31.742 31.700 0.069 0.000 0.726 128 G N -0.131 108.821 108.800 0.254 0.000 2.479 128 G HA2 0.469 4.429 3.960 0.000 0.000 0.275 128 G HA3 0.469 4.429 3.960 0.000 0.000 0.275 128 G C 0.264 175.174 174.900 0.018 0.000 1.421 128 G CA 0.217 45.387 45.100 0.117 0.000 1.059 128 G HN 0.564 nan 8.290 nan 0.000 0.535 129 L N -3.262 117.937 121.223 -0.039 0.000 3.500 129 L HA 0.449 4.789 4.340 0.000 0.000 0.320 129 L C 1.573 178.436 176.870 -0.011 0.000 1.205 129 L CA -0.171 54.655 54.840 -0.023 0.000 1.117 129 L CB -0.500 41.532 42.059 -0.045 0.000 1.542 129 L HN 0.268 nan 8.230 nan 0.000 0.622 130 R N 1.557 122.054 120.500 -0.005 0.000 1.921 130 R HA 0.330 4.670 4.340 0.000 0.000 0.190 130 R C 1.180 177.506 176.300 0.043 0.000 1.595 130 R CA 0.137 56.248 56.100 0.018 0.000 1.236 130 R CB -0.269 30.038 30.300 0.011 0.000 1.010 130 R HN 0.189 nan 8.270 nan 0.000 0.482 131 R N 0.398 120.937 120.500 0.065 0.000 3.445 131 R HA 0.080 4.420 4.340 0.000 0.000 0.244 131 R C 0.121 176.434 176.300 0.022 0.000 1.011 131 R CA 0.322 56.452 56.100 0.051 0.000 1.124 131 R CB -0.171 30.167 30.300 0.063 0.000 0.927 131 R HN 0.105 nan 8.270 nan 0.000 0.474 132 L N 0.905 122.122 121.223 -0.010 0.000 2.485 132 L HA 0.234 4.574 4.340 0.000 0.000 0.260 132 L C -1.028 175.809 176.870 -0.056 0.000 0.998 132 L CA -0.419 54.401 54.840 -0.034 0.000 0.883 132 L CB 1.781 43.806 42.059 -0.057 0.000 1.196 132 L HN 0.627 nan 8.230 nan 0.000 0.443 133 T N 4.696 119.225 114.554 -0.041 0.000 2.866 133 T HA 0.001 4.351 4.350 0.000 0.000 0.293 133 T C 1.931 176.579 174.700 -0.087 0.000 1.005 133 T CA -0.344 61.720 62.100 -0.061 0.000 1.162 133 T CB 0.533 69.371 68.868 -0.050 0.000 0.968 133 T HN 0.368 nan 8.240 nan 0.000 0.530 134 I N 2.815 123.319 120.570 -0.109 0.000 2.367 134 I HA -0.231 3.939 4.170 0.000 0.000 0.256 134 I C 2.461 178.518 176.117 -0.100 0.000 1.132 134 I CA 1.508 62.721 61.300 -0.145 0.000 1.397 134 I CB -1.148 36.772 38.000 -0.133 0.000 1.074 134 I HN 0.717 nan 8.210 nan 0.000 0.435 135 R N 1.167 121.627 120.500 -0.066 0.000 2.127 135 R HA -0.193 4.147 4.340 0.000 0.000 0.238 135 R C 1.701 177.978 176.300 -0.039 0.000 1.134 135 R CA 1.742 57.818 56.100 -0.040 0.000 0.975 135 R CB -0.102 30.177 30.300 -0.036 0.000 0.865 135 R HN 0.432 nan 8.270 nan 0.000 0.447 136 D N 0.488 120.858 120.400 -0.050 0.000 2.144 136 D HA -0.141 4.499 4.640 0.000 0.000 0.200 136 D C 2.015 178.291 176.300 -0.040 0.000 0.978 136 D CA 1.090 55.064 54.000 -0.042 0.000 0.833 136 D CB -0.011 40.762 40.800 -0.046 0.000 0.961 136 D HN 0.333 nan 8.370 nan 0.000 0.470 137 L N 0.605 121.786 121.223 -0.069 0.000 2.027 137 L HA -0.046 4.294 4.340 0.000 0.000 0.206 137 L C 1.253 178.147 176.870 0.040 0.000 1.074 137 L CA 0.581 55.388 54.840 -0.054 0.000 0.745 137 L CB -0.411 41.515 42.059 -0.221 0.000 0.898 137 L HN -0.066 nan 8.230 nan 0.000 0.433 138 L N 0.533 121.779 121.223 0.037 0.000 2.380 138 L HA 0.270 4.610 4.340 0.000 0.000 0.273 138 L C 0.724 177.608 176.870 0.024 0.000 1.138 138 L CA -0.640 54.242 54.840 0.071 0.000 0.832 138 L CB 0.701 42.800 42.059 0.067 0.000 1.124 138 L HN 0.062 nan 8.230 nan 0.000 0.454 139 A N 3.891 126.725 122.820 0.024 0.000 2.507 139 A HA 0.199 4.519 4.320 0.000 0.000 0.235 139 A C -0.001 177.536 177.584 -0.079 0.000 1.070 139 A CA 0.236 52.261 52.037 -0.020 0.000 0.768 139 A CB 0.255 19.250 19.000 -0.009 0.000 1.011 139 A HN 0.821 nan 8.150 nan 0.000 0.502 140 Q N -0.664 119.070 119.800 -0.110 0.000 2.486 140 Q HA 0.743 5.083 4.340 0.000 0.000 0.274 140 Q C 0.190 176.046 176.000 -0.241 0.000 1.076 140 Q CA -0.280 55.435 55.803 -0.147 0.000 0.872 140 Q CB 2.260 30.948 28.738 -0.082 0.000 1.383 140 Q HN 1.336 nan 8.270 nan 0.000 0.478 141 G N -0.233 108.432 108.800 -0.225 0.000 2.345 141 G HA2 0.282 4.242 3.960 0.000 0.000 0.285 141 G HA3 0.282 4.242 3.960 0.000 0.000 0.285 141 G C -1.837 172.997 174.900 -0.110 0.000 1.297 141 G CA -0.735 44.226 45.100 -0.231 0.000 0.875 141 G HN 0.665 nan 8.290 nan 0.000 0.506 142 R N -2.084 118.424 120.500 0.014 0.000 2.781 142 R HA 0.879 5.219 4.340 0.000 0.000 0.268 142 R C -1.049 175.423 176.300 0.286 0.000 1.047 142 R CA -0.357 55.837 56.100 0.156 0.000 0.925 142 R CB 1.582 31.933 30.300 0.084 0.000 1.246 142 R HN 1.135 nan 8.270 nan 0.000 0.456 143 T N -1.575 113.106 114.554 0.212 0.000 2.739 143 T HA 0.346 4.696 4.350 0.000 0.000 0.303 143 T C -0.305 174.444 174.700 0.083 0.000 1.389 143 T CA -0.358 61.837 62.100 0.158 0.000 1.001 143 T CB 1.945 70.886 68.868 0.121 0.000 1.436 143 T HN 0.553 nan 8.240 nan 0.000 0.500 144 S N 0.662 116.393 115.700 0.053 0.000 2.517 144 S HA 0.222 4.692 4.470 0.000 0.000 0.228 144 S C 0.924 175.534 174.600 0.017 0.000 1.060 144 S CA 0.413 58.633 58.200 0.034 0.000 0.937 144 S CB -0.137 63.081 63.200 0.029 0.000 0.840 144 S HN 0.999 nan 8.310 nan 0.000 0.546 145 S N 2.467 118.169 115.700 0.004 0.000 2.579 145 S HA 0.198 4.668 4.470 0.000 0.000 0.275 145 S C 0.110 174.698 174.600 -0.019 0.000 1.345 145 S CA -0.428 57.765 58.200 -0.012 0.000 1.031 145 S CB 0.178 63.363 63.200 -0.025 0.000 0.892 145 S HN 0.262 nan 8.310 nan 0.000 0.529 146 N N 0.892 119.580 118.700 -0.021 0.000 2.370 146 N HA 0.428 5.168 4.740 0.000 0.000 0.198 146 N C -0.284 175.201 175.510 -0.040 0.000 1.156 146 N CA 0.498 53.535 53.050 -0.022 0.000 0.839 146 N CB 0.451 38.930 38.487 -0.014 0.000 0.989 146 N HN 0.820 nan 8.380 nan 0.000 0.468 147 A N 0.039 122.824 122.820 -0.058 0.000 2.517 147 A HA 0.682 5.002 4.320 0.000 0.000 0.297 147 A C -1.377 176.144 177.584 -0.105 0.000 1.050 147 A CA -0.645 51.345 52.037 -0.079 0.000 0.694 147 A CB 1.099 20.059 19.000 -0.067 0.000 1.277 147 A HN 0.079 nan 8.150 nan 0.000 0.400 148 L N 0.797 121.937 121.223 -0.138 0.000 2.309 148 L HA 0.697 5.037 4.340 0.000 0.000 0.261 148 L C -0.184 176.606 176.870 -0.133 0.000 1.021 148 L CA -0.709 54.039 54.840 -0.154 0.000 0.823 148 L CB 2.367 44.251 42.059 -0.292 0.000 1.366 148 L HN 0.818 nan 8.230 nan 0.000 0.423 149 E N 0.521 120.668 120.200 -0.088 0.000 2.277 149 E HA 0.658 5.008 4.350 0.000 0.000 0.266 149 E C -1.904 174.708 176.600 0.020 0.000 0.901 149 E CA -0.672 55.652 56.400 -0.126 0.000 0.782 149 E CB 2.798 32.446 29.700 -0.086 0.000 1.228 149 E HN 0.453 nan 8.360 nan 0.000 0.424 150 Y N -2.000 118.282 120.300 -0.031 0.000 2.687 150 Y HA 0.419 4.969 4.550 0.000 0.000 0.338 150 Y C -1.410 174.489 175.900 -0.002 0.000 1.189 150 Y CA -1.501 56.608 58.100 0.014 0.000 1.097 150 Y CB 0.017 38.525 38.460 0.079 0.000 1.342 150 Y HN 0.306 nan 8.280 nan 0.000 0.461 151 V N 0.432 120.496 119.914 0.249 0.000 2.617 151 V HA 0.725 4.845 4.120 0.000 0.000 0.298 151 V C -0.158 176.009 176.094 0.122 0.000 1.048 151 V CA -0.878 61.469 62.300 0.078 0.000 0.964 151 V CB 1.625 33.381 31.823 -0.112 0.000 1.004 151 V HN 1.035 nan 8.190 nan 0.000 0.466 152 R N 2.396 122.940 120.500 0.074 0.000 2.310 152 R HA 0.357 4.697 4.340 0.000 0.000 0.324 152 R C -0.149 176.159 176.300 0.012 0.000 0.955 152 R CA -0.331 55.825 56.100 0.094 0.000 0.830 152 R CB 1.012 31.402 30.300 0.150 0.000 1.154 152 R HN 0.913 nan 8.270 nan 0.000 0.458 153 E N 3.280 123.443 120.200 -0.061 0.000 1.800 153 E HA -0.074 4.276 4.350 0.000 0.000 0.262 153 E C -0.764 175.896 176.600 0.100 0.000 1.219 153 E CA 0.359 56.799 56.400 0.067 0.000 1.051 153 E CB 0.360 30.079 29.700 0.030 0.000 1.074 153 E HN 0.458 nan 8.360 nan 0.000 0.433 154 E N 2.435 122.705 120.200 0.118 0.000 1.856 154 E HA 0.062 4.412 4.350 0.000 0.000 0.263 154 E C -0.509 176.108 176.600 0.028 0.000 1.137 154 E CA -0.310 56.125 56.400 0.057 0.000 1.007 154 E CB 0.694 30.414 29.700 0.034 0.000 1.117 154 E HN 0.174 nan 8.360 nan 0.000 0.438 155 V N 4.584 124.539 119.914 0.067 0.000 2.763 155 V HA 0.000 4.120 4.120 0.000 0.000 0.306 155 V C -0.136 176.072 176.094 0.190 0.000 1.059 155 V CA 0.377 62.733 62.300 0.093 0.000 1.138 155 V CB 0.354 32.240 31.823 0.105 0.000 0.940 155 V HN 0.586 nan 8.190 nan 0.000 0.489 156 F N 7.032 127.007 119.950 0.041 0.000 2.567 156 F HA 0.107 4.634 4.527 0.000 0.000 0.352 156 F C 1.852 177.667 175.800 0.024 0.000 1.229 156 F CA -0.236 57.781 58.000 0.027 0.000 1.228 156 F CB 0.767 39.780 39.000 0.022 0.000 1.568 156 F HN 0.949 nan 8.300 nan 0.000 0.634 157 T N -0.030 114.643 114.554 0.199 0.000 2.502 157 T HA -0.311 4.039 4.350 0.000 0.000 0.258 157 T C 1.069 175.805 174.700 0.061 0.000 1.146 157 T CA 1.254 63.414 62.100 0.100 0.000 1.208 157 T CB -0.384 68.519 68.868 0.059 0.000 0.864 157 T HN 0.328 nan 8.240 nan 0.000 0.402 158 N N 2.608 121.322 118.700 0.024 0.000 2.868 158 N HA 0.500 5.240 4.740 0.000 0.000 0.252 158 N C -1.271 174.217 175.510 -0.037 0.000 1.130 158 N CA 0.031 53.081 53.050 0.000 0.000 1.026 158 N CB -0.082 38.402 38.487 -0.004 0.000 1.335 158 N HN 0.757 nan 8.380 nan 0.000 0.516 159 A N 3.358 126.162 122.820 -0.027 0.000 2.651 159 A HA 0.377 4.697 4.320 0.000 0.000 0.290 159 A C -2.460 175.112 177.584 -0.018 0.000 1.185 159 A CA -1.050 50.951 52.037 -0.060 0.000 0.746 159 A CB 0.915 19.842 19.000 -0.121 0.000 1.213 159 A HN 0.421 nan 8.150 nan 0.000 0.429 160 P HA 0.264 nan 4.420 nan 0.000 0.238 160 P C 0.516 177.815 177.300 -0.003 0.000 1.729 160 P CA 1.110 64.209 63.100 -0.002 0.000 1.055 160 P CB 0.208 31.906 31.700 -0.004 0.000 1.980 161 G N 0.955 109.757 108.800 0.004 0.000 2.696 161 G HA2 0.104 4.064 3.960 0.000 0.000 0.151 161 G HA3 0.104 4.064 3.960 0.000 0.000 0.151 161 G C -1.036 173.879 174.900 0.025 0.000 1.197 161 G CA -0.321 44.784 45.100 0.008 0.000 1.053 161 G HN 0.333 nan 8.290 nan 0.000 0.546 173 D N 2.068 122.542 120.400 0.123 0.000 2.846 173 D HA 0.621 5.261 4.640 0.000 0.000 0.273 173 D C -0.488 175.860 176.300 0.080 0.000 1.145 173 D CA -0.409 53.638 54.000 0.078 0.000 1.091 173 D CB 0.741 41.560 40.800 0.031 0.000 1.364 173 D HN 0.520 nan 8.370 nan 0.000 0.613 174 I N -1.240 119.341 120.570 0.018 0.000 2.730 174 I HA 0.617 4.787 4.170 0.000 0.000 0.298 174 I C -0.817 175.242 176.117 -0.097 0.000 1.089 174 I CA -0.653 60.654 61.300 0.012 0.000 1.041 174 I CB 1.144 39.229 38.000 0.141 0.000 1.235 174 I HN 0.347 nan 8.210 nan 0.000 0.423 175 T N 2.143 116.625 114.554 -0.121 0.000 2.792 175 T HA 0.613 4.963 4.350 0.000 0.000 0.280 175 T C -0.318 174.471 174.700 0.147 0.000 0.990 175 T CA -0.487 61.525 62.100 -0.147 0.000 0.960 175 T CB 0.843 69.508 68.868 -0.339 0.000 0.939 175 T HN 0.451 nan 8.240 nan 0.000 0.439 176 F N 1.472 121.384 119.950 -0.063 0.000 2.406 176 F HA 0.449 4.976 4.527 0.000 0.000 0.327 176 F C 0.879 176.667 175.800 -0.021 0.000 1.153 176 F CA -0.975 57.015 58.000 -0.016 0.000 1.218 176 F CB 1.185 40.189 39.000 0.007 0.000 1.215 176 F HN 0.548 nan 8.300 nan 0.000 0.570 177 S N 1.794 117.605 115.700 0.184 0.000 2.620 177 S HA 0.102 4.572 4.470 0.000 0.000 0.244 177 S C -0.541 174.080 174.600 0.035 0.000 1.192 177 S CA -0.926 57.323 58.200 0.082 0.000 1.148 177 S CB 1.130 64.362 63.200 0.053 0.000 1.106 177 S HN 0.469 nan 8.310 nan 0.000 0.474 178 K N 3.525 123.935 120.400 0.018 0.000 2.367 178 K HA -0.011 4.309 4.320 0.000 0.000 0.275 178 K C 0.059 176.565 176.600 -0.156 0.000 1.125 178 K CA 0.542 56.798 56.287 -0.051 0.000 1.133 178 K CB 0.223 32.704 32.500 -0.032 0.000 0.875 178 K HN 0.443 nan 8.250 nan 0.000 0.467 179 Q N 1.770 121.366 119.800 -0.340 0.000 2.527 179 Q HA 0.478 4.818 4.340 0.000 0.000 0.220 179 Q C -0.540 175.036 176.000 -0.706 0.000 1.014 179 Q CA -0.570 54.915 55.803 -0.530 0.000 0.978 179 Q CB 2.000 30.350 28.738 -0.646 0.000 1.245 179 Q HN 0.609 nan 8.270 nan 0.000 0.513 180 T N 0.090 114.266 114.554 -0.631 0.000 3.041 180 T HA 0.636 4.986 4.350 0.000 0.000 0.321 180 T C -1.331 173.194 174.700 -0.291 0.000 1.184 180 T CA -0.638 61.199 62.100 -0.439 0.000 1.050 180 T CB 1.689 70.412 68.868 -0.242 0.000 1.159 180 T HN 0.613 nan 8.240 nan 0.000 0.469 181 A N 3.134 125.852 122.820 -0.171 0.000 2.305 181 A HA 0.756 5.076 4.320 0.000 0.000 0.322 181 A C -0.253 177.280 177.584 -0.085 0.000 1.187 181 A CA -0.777 51.220 52.037 -0.066 0.000 0.825 181 A CB 0.411 19.392 19.000 -0.032 0.000 1.164 181 A HN 0.723 nan 8.150 nan 0.000 0.498 182 N N 1.650 120.312 118.700 -0.063 0.000 2.417 182 N HA 0.285 5.025 4.740 0.000 0.000 0.274 182 N C -0.914 174.577 175.510 -0.031 0.000 0.987 182 N CA -0.371 52.649 53.050 -0.051 0.000 0.912 182 N CB 1.991 40.450 38.487 -0.047 0.000 1.177 182 N HN 0.292 nan 8.380 nan 0.000 0.490 183 V N 3.775 123.674 119.914 -0.025 0.000 2.341 183 V HA 0.033 4.153 4.120 0.000 0.000 0.248 183 V C 0.577 176.673 176.094 0.003 0.000 1.107 183 V CA -0.127 62.171 62.300 -0.004 0.000 1.069 183 V CB -0.768 31.055 31.823 -0.001 0.000 1.177 183 V HN 0.296 nan 8.190 nan 0.000 0.492 184 K N 2.671 123.075 120.400 0.008 0.000 2.174 184 K HA 0.419 4.739 4.320 0.000 0.000 0.275 184 K C 0.223 176.836 176.600 0.022 0.000 1.015 184 K CA -0.223 56.070 56.287 0.011 0.000 0.933 184 K CB 1.384 33.889 32.500 0.010 0.000 1.025 184 K HN 0.458 nan 8.250 nan 0.000 0.463 185 T N 3.645 118.213 114.554 0.023 0.000 2.743 185 T HA 0.483 4.834 4.350 0.000 0.000 0.292 185 T C 0.542 175.267 174.700 0.041 0.000 0.972 185 T CA -0.485 61.634 62.100 0.032 0.000 0.967 185 T CB 0.304 69.190 68.868 0.029 0.000 0.926 185 T HN 0.300 nan 8.240 nan 0.000 0.459 186 I N 2.392 122.991 120.570 0.048 0.000 2.648 186 I HA 0.832 5.002 4.170 0.000 0.000 0.304 186 I C 0.137 176.302 176.117 0.080 0.000 1.009 186 I CA -0.961 60.377 61.300 0.063 0.000 1.114 186 I CB 1.789 39.819 38.000 0.051 0.000 1.293 186 I HN 0.693 nan 8.210 nan 0.000 0.449 187 A N 3.104 125.996 122.820 0.120 0.000 2.610 187 A HA 0.687 5.007 4.320 0.000 0.000 0.291 187 A C -1.898 175.826 177.584 0.233 0.000 1.086 187 A CA -0.444 51.684 52.037 0.151 0.000 0.677 187 A CB 1.549 20.635 19.000 0.142 0.000 1.278 187 A HN 0.755 nan 8.150 nan 0.000 0.414 188 H N 0.704 119.821 119.070 0.078 0.000 2.572 188 H HA 0.741 5.297 4.556 0.000 0.000 0.359 188 H C -1.264 174.092 175.328 0.047 0.000 1.134 188 H CA -0.393 55.642 56.048 -0.022 0.000 1.187 188 H CB 1.019 30.707 29.762 -0.123 0.000 1.597 188 H HN 0.737 nan 8.280 nan 0.000 0.524 189 W N 4.328 125.376 121.300 -0.420 0.000 2.781 189 W HA 0.644 5.304 4.660 0.000 0.000 0.333 189 W C -2.101 174.256 176.519 -0.269 0.000 1.047 189 W CA -1.088 56.123 57.345 -0.223 0.000 1.236 189 W CB 0.118 29.492 29.460 -0.144 0.000 1.394 189 W HN 0.364 nan 8.180 nan 0.000 0.466 190 V N 4.337 124.224 119.914 -0.045 0.000 2.531 190 V HA 0.222 4.342 4.120 0.000 0.000 0.301 190 V C -0.718 175.453 176.094 0.128 0.000 1.034 190 V CA -0.528 61.741 62.300 -0.052 0.000 0.865 190 V CB 2.183 34.016 31.823 0.016 0.000 0.995 190 V HN 0.537 nan 8.190 nan 0.000 0.424 191 Q N 4.794 124.692 119.800 0.164 0.000 2.372 191 Q HA 0.865 5.205 4.340 0.000 0.000 0.259 191 Q C -0.363 175.694 176.000 0.094 0.000 0.993 191 Q CA -0.216 55.679 55.803 0.153 0.000 0.854 191 Q CB 1.965 30.819 28.738 0.193 0.000 1.231 191 Q HN 0.779 nan 8.270 nan 0.000 0.462 192 A N 1.770 124.627 122.820 0.061 0.000 3.042 192 A HA 0.821 5.141 4.320 0.000 0.000 0.229 192 A C -0.166 177.426 177.584 0.013 0.000 1.185 192 A CA -0.734 51.319 52.037 0.027 0.000 0.844 192 A CB 0.842 19.837 19.000 -0.009 0.000 1.403 192 A HN 0.605 nan 8.150 nan 0.000 0.555 193 S N -1.301 114.392 115.700 -0.013 0.000 2.598 193 S HA 0.205 4.675 4.470 0.000 0.000 0.256 193 S C 1.402 175.993 174.600 -0.014 0.000 1.350 193 S CA 0.373 58.564 58.200 -0.014 0.000 0.984 193 S CB 0.396 63.580 63.200 -0.028 0.000 0.930 193 S HN 0.739 nan 8.310 nan 0.000 0.577 194 R N 0.182 120.676 120.500 -0.009 0.000 2.009 194 R HA 0.083 4.423 4.340 0.000 0.000 0.206 194 R C 1.791 178.084 176.300 -0.012 0.000 1.356 194 R CA 0.501 56.600 56.100 -0.002 0.000 1.088 194 R CB -1.212 29.095 30.300 0.012 0.000 0.959 194 R HN 0.587 nan 8.270 nan 0.000 0.469 195 Q N 1.048 120.840 119.800 -0.012 0.000 2.303 195 Q HA -0.257 4.083 4.340 0.000 0.000 0.217 195 Q C 1.865 177.853 176.000 -0.019 0.000 1.060 195 Q CA 2.544 58.339 55.803 -0.014 0.000 1.006 195 Q CB -1.245 27.482 28.738 -0.019 0.000 1.057 195 Q HN 0.453 nan 8.270 nan 0.000 0.431 196 V N -0.136 119.758 119.914 -0.032 0.000 2.265 196 V HA -0.474 3.646 4.120 0.000 0.000 0.260 196 V C 2.208 178.288 176.094 -0.023 0.000 1.084 196 V CA 2.973 65.246 62.300 -0.045 0.000 1.086 196 V CB -0.940 30.848 31.823 -0.058 0.000 0.704 196 V HN 0.354 nan 8.190 nan 0.000 0.457 197 M N 0.372 119.966 119.600 -0.010 0.000 2.146 197 M HA -0.201 4.279 4.480 0.000 0.000 0.251 197 M C 1.165 177.465 176.300 -0.000 0.000 1.083 197 M CA 1.746 57.047 55.300 0.001 0.000 1.076 197 M CB -1.184 31.421 32.600 0.007 0.000 1.332 197 M HN 0.672 nan 8.290 nan 0.000 0.400 198 D N 1.283 121.681 120.400 -0.004 0.000 2.505 198 D HA 0.311 4.951 4.640 0.000 0.000 0.242 198 D C -1.284 175.012 176.300 -0.007 0.000 1.136 198 D CA -0.206 53.792 54.000 -0.003 0.000 0.954 198 D CB 0.124 40.922 40.800 -0.003 0.000 1.002 198 D HN 0.084 nan 8.370 nan 0.000 0.512 199 D N 1.101 121.497 120.400 -0.006 0.000 2.751 199 D HA 0.280 4.920 4.640 0.000 0.000 0.236 199 D C -0.314 175.984 176.300 -0.002 0.000 1.196 199 D CA -0.607 53.389 54.000 -0.007 0.000 0.741 199 D CB 1.052 41.842 40.800 -0.016 0.000 1.474 199 D HN 0.386 nan 8.370 nan 0.000 0.452 200 A N 2.155 124.976 122.820 0.002 0.000 2.671 200 A HA 0.046 4.367 4.320 0.000 0.000 0.227 200 A C -1.032 176.560 177.584 0.014 0.000 1.122 200 A CA 0.139 52.181 52.037 0.008 0.000 0.846 200 A CB -0.271 18.735 19.000 0.010 0.000 1.001 200 A HN 0.486 nan 8.150 nan 0.000 0.506 201 P HA -0.239 nan 4.420 nan 0.000 0.229 201 P C 1.461 178.785 177.300 0.040 0.000 1.150 201 P CA 1.500 64.617 63.100 0.028 0.000 0.765 201 P CB -0.271 31.445 31.700 0.027 0.000 0.783 202 M N 0.328 119.949 119.600 0.034 0.000 2.758 202 M HA -0.275 4.205 4.480 0.000 0.000 0.262 202 M C 1.859 178.206 176.300 0.079 0.000 1.052 202 M CA 2.202 57.530 55.300 0.046 0.000 1.059 202 M CB -1.252 31.364 32.600 0.026 0.000 1.265 202 M HN -0.104 nan 8.290 nan 0.000 0.486 203 L N -0.042 121.211 121.223 0.050 0.000 2.026 203 L HA -0.391 3.949 4.340 0.000 0.000 0.231 203 L C 2.627 179.597 176.870 0.168 0.000 1.095 203 L CA 2.618 57.500 54.840 0.070 0.000 0.810 203 L CB -1.352 40.716 42.059 0.015 0.000 0.909 203 L HN 0.564 nan 8.230 nan 0.000 0.444 204 Q N -0.871 118.991 119.800 0.103 0.000 2.142 204 Q HA -0.307 4.033 4.340 0.000 0.000 0.213 204 Q C 2.261 178.326 176.000 0.109 0.000 1.004 204 Q CA 2.266 58.128 55.803 0.098 0.000 0.883 204 Q CB -0.353 28.422 28.738 0.062 0.000 0.939 204 Q HN 0.431 nan 8.270 nan 0.000 0.413 205 S N -0.843 114.917 115.700 0.101 0.000 2.537 205 S HA -0.141 4.329 4.470 0.000 0.000 0.240 205 S C 1.293 175.966 174.600 0.122 0.000 0.981 205 S CA 0.480 58.731 58.200 0.086 0.000 0.948 205 S CB -0.140 63.100 63.200 0.068 0.000 0.759 205 S HN 0.459 nan 8.310 nan 0.000 0.531 206 Y N 2.192 122.502 120.300 0.017 0.000 2.117 206 Y HA -0.027 4.523 4.550 0.000 0.000 0.277 206 Y C 2.159 178.075 175.900 0.027 0.000 1.104 206 Y CA 1.759 59.871 58.100 0.020 0.000 1.089 206 Y CB -0.231 38.242 38.460 0.022 0.000 0.999 206 Y HN 0.357 nan 8.280 nan 0.000 0.480 207 I N -0.440 120.171 120.570 0.068 0.000 2.546 207 I HA -0.196 3.974 4.170 0.000 0.000 0.255 207 I C 1.379 177.472 176.117 -0.041 0.000 1.163 207 I CA 1.423 62.689 61.300 -0.056 0.000 1.457 207 I CB -1.516 36.559 38.000 0.124 0.000 1.092 207 I HN 0.389 nan 8.210 nan 0.000 0.434 208 N N 2.239 120.944 118.700 0.007 0.000 2.142 208 N HA -0.125 4.615 4.740 0.000 0.000 0.186 208 N C 1.470 176.969 175.510 -0.018 0.000 1.023 208 N CA 1.447 54.501 53.050 0.006 0.000 0.852 208 N CB -0.126 38.376 38.487 0.025 0.000 0.998 208 N HN 0.567 nan 8.380 nan 0.000 0.424 209 N N 0.446 119.121 118.700 -0.041 0.000 2.349 209 N HA -0.014 4.726 4.740 0.000 0.000 0.180 209 N C 1.853 177.304 175.510 -0.098 0.000 1.024 209 N CA 0.331 53.349 53.050 -0.052 0.000 0.869 209 N CB 0.291 38.755 38.487 -0.038 0.000 1.022 209 N HN 0.244 nan 8.380 nan 0.000 0.433 210 R N 1.216 121.594 120.500 -0.204 0.000 2.033 210 R HA 0.160 4.500 4.340 0.000 0.000 0.219 210 R C 2.347 178.494 176.300 -0.255 0.000 1.223 210 R CA 0.296 56.227 56.100 -0.282 0.000 0.971 210 R CB -0.676 29.327 30.300 -0.495 0.000 0.855 210 R HN 0.027 nan 8.270 nan 0.000 0.452 211 L N 0.904 121.853 121.223 -0.457 0.000 2.089 211 L HA -0.229 4.111 4.340 0.000 0.000 0.213 211 L C 2.406 179.228 176.870 -0.080 0.000 1.079 211 L CA 1.533 56.237 54.840 -0.227 0.000 0.758 211 L CB -0.190 41.772 42.059 -0.161 0.000 0.891 211 L HN 0.419 nan 8.230 nan 0.000 0.433 212 M N -1.101 118.461 119.600 -0.063 0.000 2.106 212 M HA -0.290 4.190 4.480 0.000 0.000 0.259 212 M C 2.018 178.312 176.300 -0.011 0.000 1.068 212 M CA 1.978 57.266 55.300 -0.019 0.000 1.100 212 M CB -0.715 31.883 32.600 -0.004 0.000 1.351 212 M HN 0.447 nan 8.290 nan 0.000 0.404 213 Y N -0.112 120.118 120.300 -0.115 0.000 2.128 213 Y HA -0.083 4.467 4.550 0.000 0.000 0.284 213 Y C 2.111 177.921 175.900 -0.150 0.000 1.154 213 Y CA 1.969 60.001 58.100 -0.114 0.000 1.149 213 Y CB -1.051 37.342 38.460 -0.111 0.000 0.976 213 Y HN 0.276 nan 8.280 nan 0.000 0.505 214 G N 0.692 109.396 108.800 -0.160 0.000 2.532 214 G HA2 -0.306 3.654 3.960 0.000 0.000 0.222 214 G HA3 -0.306 3.654 3.960 0.000 0.000 0.222 214 G C 1.687 176.274 174.900 -0.520 0.000 1.102 214 G CA 1.128 45.997 45.100 -0.385 0.000 0.742 214 G HN 0.550 nan 8.290 nan 0.000 0.577 215 L N 0.079 121.115 121.223 -0.311 0.000 2.034 215 L HA 0.193 4.533 4.340 0.000 0.000 0.203 215 L C 3.205 179.928 176.870 -0.245 0.000 1.074 215 L CA 1.499 56.212 54.840 -0.211 0.000 0.748 215 L CB -0.450 41.556 42.059 -0.088 0.000 0.905 215 L HN 0.241 nan 8.230 nan 0.000 0.439 216 A N 0.268 122.922 122.820 -0.277 0.000 1.873 216 A HA -0.272 4.048 4.320 0.000 0.000 0.218 216 A C 2.067 179.459 177.584 -0.321 0.000 1.193 216 A CA 2.233 54.109 52.037 -0.268 0.000 0.629 216 A CB -1.059 17.775 19.000 -0.276 0.000 0.826 216 A HN 0.455 nan 8.150 nan 0.000 0.447 217 L N -0.230 120.684 121.223 -0.516 0.000 2.013 217 L HA -0.215 4.125 4.340 0.000 0.000 0.212 217 L C 2.485 179.201 176.870 -0.257 0.000 1.073 217 L CA 2.507 57.098 54.840 -0.416 0.000 0.753 217 L CB -0.624 41.129 42.059 -0.509 0.000 0.890 217 L HN 0.523 nan 8.230 nan 0.000 0.432 218 K N -0.511 119.726 120.400 -0.271 0.000 2.155 218 K HA -0.181 4.139 4.320 0.000 0.000 0.203 218 K C 2.112 178.656 176.600 -0.092 0.000 1.052 218 K CA 0.984 57.175 56.287 -0.161 0.000 0.948 218 K CB 0.064 32.468 32.500 -0.161 0.000 0.728 218 K HN 0.400 nan 8.250 nan 0.000 0.448 219 E N 1.120 121.254 120.200 -0.110 0.000 2.017 219 E HA -0.231 4.119 4.350 0.000 0.000 0.193 219 E C 1.533 178.102 176.600 -0.052 0.000 0.997 219 E CA 1.554 57.916 56.400 -0.064 0.000 0.804 219 E CB 0.014 29.671 29.700 -0.072 0.000 0.757 219 E HN 0.343 nan 8.360 nan 0.000 0.448 220 E N -0.082 120.071 120.200 -0.078 0.000 2.147 220 E HA -0.220 4.130 4.350 0.000 0.000 0.199 220 E C 1.970 178.548 176.600 -0.035 0.000 1.005 220 E CA 0.821 57.185 56.400 -0.060 0.000 0.810 220 E CB -0.356 29.294 29.700 -0.083 0.000 0.736 220 E HN 0.473 nan 8.360 nan 0.000 0.460 221 G N 1.545 110.322 108.800 -0.039 0.000 2.587 221 G HA2 -0.334 3.627 3.960 0.000 0.000 0.217 221 G HA3 -0.334 3.627 3.960 0.000 0.000 0.217 221 G C 1.465 176.369 174.900 0.006 0.000 1.240 221 G CA 0.780 45.870 45.100 -0.015 0.000 0.794 221 G HN 0.120 nan 8.290 nan 0.000 0.580 222 Q N 0.202 120.008 119.800 0.010 0.000 2.062 222 Q HA -0.125 4.215 4.340 0.000 0.000 0.209 222 Q C 2.863 178.883 176.000 0.033 0.000 0.996 222 Q CA 1.323 57.140 55.803 0.023 0.000 0.859 222 Q CB -0.734 28.018 28.738 0.024 0.000 0.920 222 Q HN 0.551 nan 8.270 nan 0.000 0.415 223 L N 0.335 121.577 121.223 0.032 0.000 1.970 223 L HA -0.220 4.120 4.340 0.000 0.000 0.212 223 L C 2.517 179.429 176.870 0.070 0.000 1.071 223 L CA 0.945 55.819 54.840 0.057 0.000 0.751 223 L CB -0.829 41.255 42.059 0.041 0.000 0.889 223 L HN 0.278 nan 8.230 nan 0.000 0.432 224 L N 0.667 121.915 121.223 0.041 0.000 1.997 224 L HA -0.188 4.152 4.340 0.000 0.000 0.216 224 L C 0.566 177.471 176.870 0.058 0.000 1.074 224 L CA 2.351 57.218 54.840 0.045 0.000 0.763 224 L CB -0.831 41.237 42.059 0.016 0.000 0.890 224 L HN 0.750 nan 8.230 nan 0.000 0.434 225 N N -2.402 116.324 118.700 0.045 0.000 2.815 225 N HA 0.504 5.244 4.740 0.000 0.000 0.253 225 N C -0.768 174.763 175.510 0.035 0.000 1.202 225 N CA -0.350 52.727 53.050 0.045 0.000 0.925 225 N CB 1.714 40.222 38.487 0.035 0.000 1.622 225 N HN 0.149 nan 8.380 nan 0.000 0.497 226 G N 0.332 109.152 108.800 0.034 0.000 2.404 226 G HA2 0.137 4.097 3.960 0.000 0.000 0.298 226 G HA3 0.137 4.097 3.960 0.000 0.000 0.298 226 G C -2.040 172.872 174.900 0.020 0.000 1.577 226 G CA -0.815 44.301 45.100 0.026 0.000 0.847 226 G HN 0.560 nan 8.290 nan 0.000 0.598 227 D N 1.219 121.629 120.400 0.017 0.000 2.357 227 D HA 0.196 4.836 4.640 0.000 0.000 0.265 227 D C 1.840 178.142 176.300 0.004 0.000 1.334 227 D CA 0.991 54.998 54.000 0.010 0.000 0.984 227 D CB 0.999 41.805 40.800 0.010 0.000 1.077 227 D HN 0.683 nan 8.370 nan 0.000 0.514 228 G N 3.396 112.195 108.800 -0.002 0.000 2.657 228 G HA2 -0.316 3.644 3.960 0.000 0.000 0.224 228 G HA3 -0.316 3.644 3.960 0.000 0.000 0.224 228 G C 0.980 175.871 174.900 -0.014 0.000 1.086 228 G CA 1.292 46.383 45.100 -0.015 0.000 0.730 228 G HN 0.556 nan 8.290 nan 0.000 0.602 229 T N -1.201 113.348 114.554 -0.008 0.000 2.779 229 T HA 0.313 4.663 4.350 0.000 0.000 0.348 229 T C 1.756 176.452 174.700 -0.007 0.000 1.090 229 T CA 0.567 62.663 62.100 -0.007 0.000 1.111 229 T CB 0.106 68.973 68.868 -0.002 0.000 1.026 229 T HN 1.534 nan 8.240 nan 0.000 0.547 230 G N 1.776 110.571 108.800 -0.008 0.000 2.627 230 G HA2 -0.377 3.583 3.960 0.000 0.000 0.400 230 G HA3 -0.377 3.583 3.960 0.000 0.000 0.400 230 G C 0.634 175.530 174.900 -0.005 0.000 1.334 230 G CA 0.821 45.917 45.100 -0.007 0.000 0.960 230 G HN 0.865 nan 8.290 nan 0.000 0.533 231 D N 1.626 122.026 120.400 0.001 0.000 2.351 231 D HA -0.017 4.623 4.640 0.000 0.000 0.216 231 D C 1.280 177.585 176.300 0.008 0.000 0.968 231 D CA 0.553 54.556 54.000 0.006 0.000 0.899 231 D CB -0.261 40.547 40.800 0.014 0.000 0.907 231 D HN 0.321 nan 8.370 nan 0.000 0.514 232 N N 0.696 119.400 118.700 0.007 0.000 2.453 232 N HA 0.083 4.823 4.740 0.000 0.000 0.253 232 N C 0.342 175.850 175.510 -0.003 0.000 1.252 232 N CA 0.104 53.159 53.050 0.008 0.000 0.917 232 N CB 1.133 39.626 38.487 0.009 0.000 1.117 232 N HN 0.076 nan 8.380 nan 0.000 0.442 233 L N 0.364 121.586 121.223 -0.001 0.000 2.352 233 L HA 0.347 4.687 4.340 0.000 0.000 0.269 233 L C 0.775 177.630 176.870 -0.026 0.000 1.034 233 L CA -0.769 54.060 54.840 -0.017 0.000 0.806 233 L CB 0.826 42.884 42.059 -0.001 0.000 1.244 233 L HN 0.278 nan 8.230 nan 0.000 0.447 234 E N 1.876 122.028 120.200 -0.079 0.000 2.161 234 E HA 0.091 4.441 4.350 0.000 0.000 0.263 234 E C 0.228 176.825 176.600 -0.005 0.000 1.185 234 E CA -0.190 56.156 56.400 -0.091 0.000 0.938 234 E CB 0.854 30.417 29.700 -0.228 0.000 1.023 234 E HN 0.740 nan 8.360 nan 0.000 0.433 235 G N 2.540 111.374 108.800 0.057 0.000 2.432 235 G HA2 0.036 3.996 3.960 0.000 0.000 0.239 235 G HA3 0.036 3.996 3.960 0.000 0.000 0.239 235 G C 1.009 176.028 174.900 0.198 0.000 1.291 235 G CA -0.588 44.580 45.100 0.114 0.000 0.863 235 G HN 0.399 nan 8.290 nan 0.000 0.560 236 L N 1.939 123.284 121.223 0.204 0.000 2.043 236 L HA -0.171 4.170 4.340 0.000 0.000 0.212 236 L C 2.684 179.601 176.870 0.079 0.000 1.075 236 L CA 1.424 56.336 54.840 0.121 0.000 0.752 236 L CB -0.522 41.579 42.059 0.071 0.000 0.891 236 L HN 0.545 nan 8.230 nan 0.000 0.432 237 N N -0.337 118.407 118.700 0.074 0.000 2.166 237 N HA -0.208 4.532 4.740 0.000 0.000 0.186 237 N C 1.900 177.435 175.510 0.041 0.000 1.019 237 N CA 0.992 54.067 53.050 0.043 0.000 0.856 237 N CB -0.107 38.399 38.487 0.032 0.000 0.993 237 N HN 0.270 nan 8.380 nan 0.000 0.426 238 K N 1.311 121.746 120.400 0.059 0.000 2.057 238 K HA 0.009 4.329 4.320 0.000 0.000 0.206 238 K C 1.604 178.238 176.600 0.056 0.000 1.050 238 K CA 0.977 57.293 56.287 0.049 0.000 0.935 238 K CB -0.223 32.304 32.500 0.046 0.000 0.715 238 K HN -0.055 nan 8.250 nan 0.000 0.439 239 V N 0.825 120.796 119.914 0.095 0.000 3.506 239 V HA 0.253 4.373 4.120 0.000 0.000 0.263 239 V C 1.116 177.240 176.094 0.051 0.000 1.203 239 V CA 0.351 62.712 62.300 0.101 0.000 1.133 239 V CB -0.684 31.280 31.823 0.234 0.000 0.802 239 V HN 0.403 nan 8.190 nan 0.000 0.459 240 A N 1.356 124.191 122.820 0.025 0.000 2.482 240 A HA 0.351 4.671 4.320 0.000 0.000 0.249 240 A C 0.885 178.470 177.584 0.002 0.000 1.114 240 A CA 0.881 52.911 52.037 -0.012 0.000 0.797 240 A CB -0.120 18.875 19.000 -0.008 0.000 1.067 240 A HN 0.557 nan 8.150 nan 0.000 0.514 241 T N -2.229 112.324 114.554 -0.001 0.000 2.948 241 T HA 0.724 5.074 4.350 0.000 0.000 0.285 241 T C 0.326 175.050 174.700 0.040 0.000 1.019 241 T CA -0.230 61.880 62.100 0.017 0.000 1.013 241 T CB 1.252 70.126 68.868 0.010 0.000 1.117 241 T HN 1.581 nan 8.240 nan 0.000 0.533 242 A N 0.516 123.366 122.820 0.049 0.000 2.256 242 A HA 0.537 4.857 4.320 0.000 0.000 0.276 242 A C -0.797 176.881 177.584 0.157 0.000 1.259 242 A CA -0.483 51.599 52.037 0.075 0.000 0.813 242 A CB -0.240 18.791 19.000 0.051 0.000 1.200 242 A HN 0.993 nan 8.150 nan 0.000 0.506 243 Y N -0.222 120.089 120.300 0.018 0.000 2.329 243 Y HA 0.412 4.962 4.550 0.000 0.000 0.328 243 Y C -0.573 175.359 175.900 0.053 0.000 0.992 243 Y CA -1.445 56.688 58.100 0.055 0.000 1.151 243 Y CB 1.191 39.709 38.460 0.097 0.000 1.150 243 Y HN 0.783 nan 8.280 nan 0.000 0.450 244 D N 3.737 123.895 120.400 -0.404 0.000 2.402 244 D HA 0.018 4.658 4.640 0.000 0.000 0.268 244 D C 0.717 176.695 176.300 -0.536 0.000 1.294 244 D CA 0.958 54.743 54.000 -0.357 0.000 0.945 244 D CB 1.023 41.696 40.800 -0.212 0.000 1.112 244 D HN 0.709 nan 8.370 nan 0.000 0.517 245 T N 1.510 115.902 114.554 -0.269 0.000 2.995 245 T HA -0.144 4.206 4.350 0.000 0.000 0.269 245 T C 1.945 176.570 174.700 -0.125 0.000 1.091 245 T CA 0.886 62.886 62.100 -0.168 0.000 1.128 245 T CB -0.098 68.747 68.868 -0.039 0.000 0.891 245 T HN 0.408 nan 8.240 nan 0.000 0.492 246 S N 0.932 116.568 115.700 -0.106 0.000 2.419 246 S HA 0.003 4.473 4.470 0.000 0.000 0.235 246 S C 1.838 176.416 174.600 -0.035 0.000 1.019 246 S CA 0.697 58.865 58.200 -0.053 0.000 0.982 246 S CB -0.448 62.732 63.200 -0.034 0.000 0.789 246 S HN 0.490 nan 8.310 nan 0.000 0.490 247 L N 1.183 122.368 121.223 -0.063 0.000 2.291 247 L HA 0.049 4.389 4.340 0.000 0.000 0.214 247 L C 0.538 177.403 176.870 -0.008 0.000 1.120 247 L CA 0.244 55.116 54.840 0.055 0.000 0.799 247 L CB -0.533 41.619 42.059 0.154 0.000 0.925 247 L HN 0.198 nan 8.230 nan 0.000 0.446 248 N N 2.435 121.064 118.700 -0.118 0.000 2.416 248 N HA 0.129 4.869 4.740 0.000 0.000 0.291 248 N C 0.095 175.582 175.510 -0.037 0.000 1.257 248 N CA 0.146 53.118 53.050 -0.131 0.000 1.043 248 N CB 0.399 38.854 38.487 -0.053 0.000 1.441 248 N HN 0.125 nan 8.380 nan 0.000 0.490 249 A N 1.691 124.514 122.820 0.005 0.000 2.340 249 A HA 0.301 4.621 4.320 0.000 0.000 0.268 249 A C 0.860 178.464 177.584 0.034 0.000 1.100 249 A CA -0.682 51.380 52.037 0.042 0.000 0.803 249 A CB 0.169 19.219 19.000 0.084 0.000 1.043 249 A HN 0.535 nan 8.150 nan 0.000 0.488 250 T N -0.296 114.277 114.554 0.031 0.000 2.905 250 T HA 0.408 4.758 4.350 0.000 0.000 0.299 250 T C 1.231 175.954 174.700 0.038 0.000 1.024 250 T CA 0.514 62.633 62.100 0.031 0.000 1.151 250 T CB 0.592 69.475 68.868 0.025 0.000 0.987 250 T HN 2.420 nan 8.240 nan 0.000 0.535 251 G N 2.237 111.062 108.800 0.041 0.000 2.194 251 G HA2 -0.185 3.776 3.960 0.000 0.000 0.236 251 G HA3 -0.185 3.776 3.960 0.000 0.000 0.236 251 G C -0.215 174.724 174.900 0.064 0.000 0.987 251 G CA -0.080 45.049 45.100 0.048 0.000 0.635 251 G HN 0.841 nan 8.290 nan 0.000 0.520 252 D N 1.536 121.975 120.400 0.065 0.000 2.304 252 D HA 0.518 5.158 4.640 0.000 0.000 0.247 252 D C 1.081 177.433 176.300 0.086 0.000 1.089 252 D CA 1.052 55.101 54.000 0.081 0.000 0.910 252 D CB 1.446 42.263 40.800 0.029 0.000 1.199 252 D HN 0.459 nan 8.370 nan 0.000 0.426 253 T N -1.918 112.705 114.554 0.115 0.000 2.937 253 T HA 0.357 4.707 4.350 0.000 0.000 0.283 253 T C 1.155 175.958 174.700 0.172 0.000 1.012 253 T CA -0.854 61.323 62.100 0.129 0.000 0.997 253 T CB 1.490 70.433 68.868 0.125 0.000 1.136 253 T HN 0.228 nan 8.240 nan 0.000 0.551 254 R N 0.044 120.680 120.500 0.227 0.000 2.249 254 R HA -0.001 4.339 4.340 0.000 0.000 0.230 254 R C 2.212 178.735 176.300 0.372 0.000 1.121 254 R CA 1.088 57.437 56.100 0.416 0.000 0.997 254 R CB -0.588 29.978 30.300 0.444 0.000 0.867 254 R HN 0.759 nan 8.270 nan 0.000 0.465 255 A N 0.774 123.760 122.820 0.277 0.000 2.044 255 A HA -0.036 4.284 4.320 0.000 0.000 0.213 255 A C 1.184 178.995 177.584 0.378 0.000 1.169 255 A CA 0.657 52.899 52.037 0.343 0.000 0.724 255 A CB 0.191 19.408 19.000 0.363 0.000 0.840 255 A HN 0.060 nan 8.150 nan 0.000 0.463 256 D N 0.316 120.880 120.400 0.272 0.000 2.269 256 D HA -0.071 4.569 4.640 0.000 0.000 0.208 256 D C 1.765 178.209 176.300 0.240 0.000 0.963 256 D CA 0.460 54.621 54.000 0.268 0.000 0.864 256 D CB -0.108 40.830 40.800 0.229 0.000 0.936 256 D HN 0.312 nan 8.370 nan 0.000 0.505 257 I N 1.204 121.797 120.570 0.039 0.000 2.076 257 I HA -0.221 3.949 4.170 0.000 0.000 0.237 257 I C 2.589 178.570 176.117 -0.227 0.000 1.059 257 I CA 0.809 62.013 61.300 -0.161 0.000 1.317 257 I CB -1.073 36.658 38.000 -0.447 0.000 1.037 257 I HN 0.058 nan 8.210 nan 0.000 0.398 258 I N 0.864 121.198 120.570 -0.394 0.000 2.315 258 I HA -0.336 3.834 4.170 0.000 0.000 0.251 258 I C 2.586 178.713 176.117 0.015 0.000 1.125 258 I CA 1.609 62.687 61.300 -0.370 0.000 1.392 258 I CB -0.065 37.796 38.000 -0.231 0.000 1.065 258 I HN 0.199 nan 8.210 nan 0.000 0.424 259 A N 0.471 123.412 122.820 0.200 0.000 1.851 259 A HA -0.305 4.015 4.320 0.000 0.000 0.216 259 A C 1.964 179.657 177.584 0.181 0.000 1.195 259 A CA 2.237 54.385 52.037 0.185 0.000 0.622 259 A CB -1.257 17.800 19.000 0.095 0.000 0.831 259 A HN 0.606 nan 8.150 nan 0.000 0.444 260 H N -0.014 119.135 119.070 0.132 0.000 2.390 260 H HA -0.021 4.535 4.556 0.000 0.000 0.298 260 H C 2.380 177.904 175.328 0.327 0.000 1.106 260 H CA 1.488 57.679 56.048 0.239 0.000 1.297 260 H CB -0.514 29.425 29.762 0.294 0.000 1.375 260 H HN 0.527 nan 8.280 nan 0.000 0.509 261 A N 0.962 124.018 122.820 0.394 0.000 1.883 261 A HA -0.187 4.133 4.320 0.000 0.000 0.217 261 A C 2.429 180.121 177.584 0.181 0.000 1.186 261 A CA 1.805 54.007 52.037 0.276 0.000 0.624 261 A CB -0.913 18.060 19.000 -0.044 0.000 0.822 261 A HN 0.397 nan 8.150 nan 0.000 0.444 262 I N -1.590 119.069 120.570 0.148 0.000 2.185 262 I HA -0.350 3.820 4.170 0.000 0.000 0.246 262 I C 2.528 178.725 176.117 0.133 0.000 1.088 262 I CA 2.263 63.638 61.300 0.125 0.000 1.347 262 I CB -0.609 37.465 38.000 0.123 0.000 1.041 262 I HN 0.621 nan 8.210 nan 0.000 0.415 263 Y N 1.756 122.094 120.300 0.063 0.000 2.114 263 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 263 Y C 2.660 178.601 175.900 0.067 0.000 1.143 263 Y CA 1.878 60.004 58.100 0.043 0.000 1.135 263 Y CB -0.914 37.554 38.460 0.014 0.000 0.980 263 Y HN 0.150 nan 8.280 nan 0.000 0.499 264 Q N -0.140 119.445 119.800 -0.358 0.000 2.389 264 Q HA -0.177 4.163 4.340 0.000 0.000 0.213 264 Q C 1.860 177.710 176.000 -0.250 0.000 0.989 264 Q CA 1.859 57.418 55.803 -0.407 0.000 0.891 264 Q CB -0.146 28.583 28.738 -0.015 0.000 0.923 264 Q HN 0.520 nan 8.270 nan 0.000 0.455 265 V N 0.069 119.902 119.914 -0.134 0.000 2.407 265 V HA -0.214 3.906 4.120 0.000 0.000 0.245 265 V C 2.479 178.539 176.094 -0.057 0.000 1.041 265 V CA 1.921 64.181 62.300 -0.067 0.000 1.040 265 V CB -1.134 30.685 31.823 -0.007 0.000 0.671 265 V HN 0.638 nan 8.190 nan 0.000 0.455 266 T N -1.666 112.849 114.554 -0.064 0.000 2.869 266 T HA -0.245 4.105 4.350 0.000 0.000 0.270 266 T C 1.588 176.276 174.700 -0.021 0.000 1.082 266 T CA 1.454 63.553 62.100 -0.003 0.000 1.123 266 T CB -0.432 68.467 68.868 0.052 0.000 0.856 266 T HN 0.455 nan 8.240 nan 0.000 0.499 267 E N 2.086 122.211 120.200 -0.125 0.000 2.209 267 E HA -0.101 4.249 4.350 0.000 0.000 0.196 267 E C 2.405 179.009 176.600 0.006 0.000 0.993 267 E CA 1.498 57.849 56.400 -0.081 0.000 0.819 267 E CB -0.488 29.127 29.700 -0.142 0.000 0.745 267 E HN 0.884 nan 8.360 nan 0.000 0.477 268 S N -0.413 115.302 115.700 0.024 0.000 2.650 268 S HA 0.053 4.523 4.470 0.000 0.000 0.219 268 S C 0.599 175.343 174.600 0.240 0.000 0.960 268 S CA 0.403 58.646 58.200 0.072 0.000 0.925 268 S CB -0.004 63.173 63.200 -0.038 0.000 0.775 268 S HN 0.263 nan 8.310 nan 0.000 0.525 269 E N -1.341 118.976 120.200 0.194 0.000 4.153 269 E HA -0.184 4.166 4.350 0.000 0.000 0.376 269 E C -0.578 176.128 176.600 0.177 0.000 0.598 269 E CA 1.100 57.608 56.400 0.179 0.000 1.343 269 E CB -1.568 28.245 29.700 0.188 0.000 1.793 269 E HN 0.566 nan 8.360 nan 0.000 0.392 270 F N 0.595 120.534 119.950 -0.020 0.000 2.403 270 F HA 0.558 5.085 4.527 0.000 0.000 0.326 270 F C 0.964 176.752 175.800 -0.020 0.000 1.099 270 F CA -0.430 57.556 58.000 -0.024 0.000 1.036 270 F CB 1.358 40.334 39.000 -0.040 0.000 1.336 270 F HN -0.279 nan 8.300 nan 0.000 0.497 271 S N -0.700 115.104 115.700 0.173 0.000 2.599 271 S HA 0.741 5.211 4.470 0.000 0.000 0.294 271 S C -0.905 173.758 174.600 0.104 0.000 1.094 271 S CA -0.869 57.390 58.200 0.099 0.000 0.931 271 S CB 1.750 64.981 63.200 0.051 0.000 1.093 271 S HN 0.736 nan 8.310 nan 0.000 0.488 272 A N 1.312 124.184 122.820 0.087 0.000 2.477 272 A HA 0.465 4.785 4.320 0.000 0.000 0.246 272 A C 1.121 178.773 177.584 0.114 0.000 1.078 272 A CA 0.174 52.271 52.037 0.100 0.000 0.770 272 A CB -0.085 18.975 19.000 0.100 0.000 1.011 272 A HN 0.966 nan 8.150 nan 0.000 0.494 273 S N 1.921 117.720 115.700 0.163 0.000 2.599 273 S HA 0.528 4.998 4.470 0.000 0.000 0.236 273 S C 0.787 175.454 174.600 0.113 0.000 1.077 273 S CA 0.483 58.772 58.200 0.147 0.000 0.906 273 S CB 0.010 63.326 63.200 0.193 0.000 0.804 273 S HN 1.787 nan 8.310 nan 0.000 0.497 274 G N 0.533 109.432 108.800 0.165 0.000 2.692 274 G HA2 0.644 4.604 3.960 0.000 0.000 0.291 274 G HA3 0.644 4.604 3.960 0.000 0.000 0.291 274 G C -1.969 172.932 174.900 0.002 0.000 1.423 274 G CA -0.777 44.316 45.100 -0.011 0.000 0.843 274 G HN 0.195 nan 8.290 nan 0.000 0.486 275 I N -0.268 120.226 120.570 -0.126 0.000 2.646 275 I HA 0.605 4.775 4.170 0.000 0.000 0.299 275 I C -0.264 175.733 176.117 -0.201 0.000 1.036 275 I CA -1.125 60.112 61.300 -0.104 0.000 1.074 275 I CB 2.305 40.224 38.000 -0.134 0.000 1.258 275 I HN 0.244 nan 8.210 nan 0.000 0.430 276 V N 6.168 126.012 119.914 -0.116 0.000 2.444 276 V HA 0.676 4.796 4.120 0.000 0.000 0.294 276 V C -0.435 175.644 176.094 -0.025 0.000 1.022 276 V CA -0.385 61.841 62.300 -0.123 0.000 0.850 276 V CB 1.450 33.199 31.823 -0.123 0.000 0.992 276 V HN 0.486 nan 8.190 nan 0.000 0.426 277 L N 3.656 124.845 121.223 -0.056 0.000 2.357 277 L HA 0.656 4.996 4.340 0.000 0.000 0.244 277 L C -0.273 176.619 176.870 0.036 0.000 1.115 277 L CA -0.709 54.156 54.840 0.041 0.000 0.919 277 L CB 1.653 43.750 42.059 0.062 0.000 1.532 277 L HN 0.711 nan 8.230 nan 0.000 0.416 278 N N -1.009 117.747 118.700 0.094 0.000 2.472 278 N HA 0.413 5.153 4.740 0.000 0.000 0.289 278 N C -2.518 173.085 175.510 0.154 0.000 1.156 278 N CA -1.765 51.342 53.050 0.095 0.000 0.940 278 N CB 1.569 40.105 38.487 0.082 0.000 1.200 278 N HN 0.203 nan 8.380 nan 0.000 0.511 279 P HA -0.211 nan 4.420 nan 0.000 0.216 279 P C 1.467 178.919 177.300 0.252 0.000 1.157 279 P CA 1.829 65.075 63.100 0.243 0.000 0.880 279 P CB 0.167 31.985 31.700 0.197 0.000 0.791 280 R N 0.544 121.138 120.500 0.157 0.000 2.113 280 R HA -0.167 4.174 4.340 0.000 0.000 0.231 280 R C 1.921 178.309 176.300 0.147 0.000 1.129 280 R CA 2.279 58.454 56.100 0.125 0.000 0.915 280 R CB -1.736 28.597 30.300 0.056 0.000 0.837 280 R HN 0.098 nan 8.270 nan 0.000 0.430 281 D N -0.517 119.933 120.400 0.085 0.000 2.116 281 D HA -0.255 4.385 4.640 0.000 0.000 0.193 281 D C 1.756 178.162 176.300 0.177 0.000 0.998 281 D CA 1.517 55.525 54.000 0.013 0.000 0.836 281 D CB -0.639 40.120 40.800 -0.067 0.000 0.951 281 D HN 0.477 nan 8.370 nan 0.000 0.449 282 W N 1.122 122.417 121.300 -0.008 0.000 2.317 282 W HA -0.330 4.330 4.660 0.000 0.000 0.318 282 W C 2.462 178.967 176.519 -0.023 0.000 1.227 282 W CA 1.580 58.884 57.345 -0.068 0.000 1.269 282 W CB -0.310 29.041 29.460 -0.182 0.000 1.155 282 W HN 0.134 nan 8.180 nan 0.000 0.484 283 H N 1.088 120.147 119.070 -0.019 0.000 2.265 283 H HA -0.274 4.282 4.556 0.000 0.000 0.293 283 H C 2.070 177.334 175.328 -0.106 0.000 1.089 283 H CA 2.956 59.010 56.048 0.010 0.000 1.244 283 H CB -0.833 29.017 29.762 0.148 0.000 1.355 283 H HN 0.083 nan 8.280 nan 0.000 0.485 284 N N 0.427 119.068 118.700 -0.097 0.000 2.007 284 N HA -0.174 4.566 4.740 0.000 0.000 0.197 284 N C 2.123 177.504 175.510 -0.214 0.000 1.050 284 N CA 1.785 54.727 53.050 -0.179 0.000 0.856 284 N CB -0.395 38.041 38.487 -0.085 0.000 1.050 284 N HN 0.340 nan 8.380 nan 0.000 0.423 285 I N 1.670 122.182 120.570 -0.096 0.000 2.185 285 I HA -0.270 3.900 4.170 0.000 0.000 0.246 285 I C 2.451 178.372 176.117 -0.326 0.000 1.088 285 I CA 1.074 62.336 61.300 -0.063 0.000 1.347 285 I CB -1.695 36.464 38.000 0.265 0.000 1.041 285 I HN 0.069 nan 8.210 nan 0.000 0.415 286 A N 1.343 123.834 122.820 -0.548 0.000 1.828 286 A HA -0.097 4.223 4.320 0.000 0.000 0.215 286 A C 1.760 179.096 177.584 -0.414 0.000 1.203 286 A CA 0.981 52.587 52.037 -0.719 0.000 0.614 286 A CB -1.023 17.317 19.000 -1.099 0.000 0.844 286 A HN 0.424 nan 8.150 nan 0.000 0.445 287 L N 0.476 121.478 121.223 -0.369 0.000 2.672 287 L HA 0.319 4.659 4.340 0.000 0.000 0.238 287 L C -0.257 176.417 176.870 -0.326 0.000 1.392 287 L CA -0.041 54.657 54.840 -0.236 0.000 1.238 287 L CB -0.707 41.180 42.059 -0.286 0.000 1.548 287 L HN 0.363 nan 8.230 nan 0.000 0.423 288 L N 1.650 122.673 121.223 -0.335 0.000 2.324 288 L HA 0.366 4.706 4.340 0.000 0.000 0.274 288 L C 0.289 176.973 176.870 -0.310 0.000 1.012 288 L CA -0.457 54.199 54.840 -0.306 0.000 0.859 288 L CB 0.799 42.705 42.059 -0.255 0.000 1.224 288 L HN 0.306 nan 8.230 nan 0.000 0.429 289 K N 2.478 122.658 120.400 -0.367 0.000 2.462 289 K HA 0.278 4.598 4.320 0.000 0.000 0.257 289 K C -0.852 175.657 176.600 -0.151 0.000 1.062 289 K CA -0.308 55.788 56.287 -0.317 0.000 0.923 289 K CB 0.366 32.647 32.500 -0.364 0.000 1.210 289 K HN 0.549 nan 8.250 nan 0.000 0.502 290 D N -1.915 118.426 120.400 -0.098 0.000 2.622 290 D HA 0.061 4.701 4.640 0.000 0.000 0.255 290 D C -0.109 176.172 176.300 -0.032 0.000 1.246 290 D CA -0.566 53.409 54.000 -0.042 0.000 0.795 290 D CB 0.693 41.492 40.800 -0.002 0.000 1.369 290 D HN 0.491 nan 8.370 nan 0.000 0.425 291 N N 0.847 119.538 118.700 -0.015 0.000 2.417 291 N HA -0.215 4.525 4.740 0.000 0.000 0.187 291 N C 1.110 176.618 175.510 -0.002 0.000 1.027 291 N CA 1.155 54.199 53.050 -0.010 0.000 0.891 291 N CB -0.032 38.455 38.487 -0.001 0.000 0.956 291 N HN 0.374 nan 8.380 nan 0.000 0.442 292 E N 0.376 120.578 120.200 0.005 0.000 2.333 292 E HA 0.009 4.359 4.350 0.000 0.000 0.198 292 E C 1.114 177.723 176.600 0.015 0.000 1.007 292 E CA 0.858 57.268 56.400 0.016 0.000 0.845 292 E CB -0.759 28.959 29.700 0.030 0.000 0.766 292 E HN 0.499 nan 8.360 nan 0.000 0.507 293 G N 0.572 109.371 108.800 -0.002 0.000 2.171 293 G HA2 -0.323 3.637 3.960 0.000 0.000 0.238 293 G HA3 -0.323 3.637 3.960 0.000 0.000 0.238 293 G C -0.103 174.808 174.900 0.018 0.000 1.039 293 G CA 0.380 45.477 45.100 -0.004 0.000 0.759 293 G HN 0.506 nan 8.290 nan 0.000 0.501 294 R N -2.019 118.491 120.500 0.017 0.000 2.710 294 R HA 0.642 4.982 4.340 0.000 0.000 0.270 294 R C -0.737 175.603 176.300 0.067 0.000 1.021 294 R CA -1.276 54.881 56.100 0.095 0.000 0.889 294 R CB 0.933 31.307 30.300 0.123 0.000 1.243 294 R HN 0.051 nan 8.270 nan 0.000 0.464 295 Y N 1.101 121.409 120.300 0.013 0.000 2.497 295 Y HA 0.074 4.624 4.550 0.000 0.000 0.334 295 Y C 1.667 177.597 175.900 0.051 0.000 1.199 295 Y CA -0.232 57.867 58.100 -0.002 0.000 1.425 295 Y CB 0.564 39.026 38.460 0.002 0.000 1.291 295 Y HN 0.671 nan 8.280 nan 0.000 0.562 296 I N 1.900 122.534 120.570 0.107 0.000 2.493 296 I HA -0.106 4.064 4.170 0.000 0.000 0.254 296 I C 0.099 176.598 176.117 0.638 0.000 1.160 296 I CA 1.221 62.643 61.300 0.203 0.000 1.445 296 I CB -0.307 37.672 38.000 -0.034 0.000 1.086 296 I HN 0.427 nan 8.210 nan 0.000 0.433 297 F N -1.301 118.783 119.950 0.223 0.000 2.746 297 F HA 0.537 5.064 4.527 0.000 0.000 0.378 297 F C 1.398 177.286 175.800 0.146 0.000 1.165 297 F CA -1.242 56.872 58.000 0.189 0.000 1.089 297 F CB -0.387 38.693 39.000 0.134 0.000 1.439 297 F HN -0.124 nan 8.300 nan 0.000 0.516 298 G N -0.066 108.905 108.800 0.285 0.000 2.418 298 G HA2 0.328 4.288 3.960 0.000 0.000 0.276 298 G HA3 0.328 4.288 3.960 0.000 0.000 0.276 298 G C 0.370 175.199 174.900 -0.117 0.000 1.442 298 G CA -0.013 45.136 45.100 0.081 0.000 1.066 298 G HN 0.825 nan 8.290 nan 0.000 0.553 299 G N -0.575 108.035 108.800 -0.316 0.000 2.661 299 G HA2 0.314 4.274 3.960 0.000 0.000 0.272 299 G HA3 0.314 4.274 3.960 0.000 0.000 0.272 299 G C -0.519 174.145 174.900 -0.393 0.000 1.296 299 G CA 0.251 44.930 45.100 -0.702 0.000 0.998 299 G HN 0.420 nan 8.290 nan 0.000 0.553 300 P HA -0.224 nan 4.420 nan 0.000 0.221 300 P C 1.613 178.909 177.300 -0.007 0.000 1.145 300 P CA 1.592 64.678 63.100 -0.023 0.000 0.795 300 P CB -0.094 31.615 31.700 0.016 0.000 0.775 301 Q N 0.713 120.490 119.800 -0.039 0.000 2.242 301 Q HA -0.265 4.075 4.340 0.000 0.000 0.211 301 Q C 2.047 178.095 176.000 0.081 0.000 0.992 301 Q CA 2.242 58.053 55.803 0.013 0.000 0.889 301 Q CB -1.246 27.486 28.738 -0.010 0.000 0.913 301 Q HN 0.142 nan 8.270 nan 0.000 0.422 302 A N 1.211 124.082 122.820 0.084 0.000 1.896 302 A HA -0.272 4.048 4.320 0.000 0.000 0.220 302 A C 1.881 179.569 177.584 0.172 0.000 1.206 302 A CA 1.830 53.960 52.037 0.155 0.000 0.647 302 A CB -1.363 17.768 19.000 0.219 0.000 0.828 302 A HN 0.645 nan 8.150 nan 0.000 0.455 303 F N 1.563 121.430 119.950 -0.138 0.000 2.085 303 F HA -0.169 4.358 4.527 0.000 0.000 0.299 303 F C 1.301 177.147 175.800 0.077 0.000 1.096 303 F CA 1.758 59.606 58.000 -0.253 0.000 1.227 303 F CB -1.096 37.723 39.000 -0.301 0.000 0.983 303 F HN 0.164 nan 8.300 nan 0.000 0.482 304 T N 0.972 115.769 114.554 0.405 0.000 2.900 304 T HA 0.168 4.518 4.350 0.000 0.000 0.307 304 T C 0.329 175.157 174.700 0.213 0.000 1.065 304 T CA 0.530 62.812 62.100 0.302 0.000 1.105 304 T CB 0.738 69.709 68.868 0.172 0.000 0.979 304 T HN 0.332 nan 8.240 nan 0.000 0.544 305 S N 2.609 118.409 115.700 0.167 0.000 3.527 305 S HA -0.145 4.325 4.470 0.000 0.000 0.409 305 S C 0.285 174.952 174.600 0.112 0.000 0.900 305 S CA -0.371 57.894 58.200 0.108 0.000 1.320 305 S CB -1.335 61.911 63.200 0.077 0.000 0.915 305 S HN 0.754 nan 8.310 nan 0.000 0.575 306 N N 2.121 120.889 118.700 0.114 0.000 2.328 306 N HA 0.052 4.792 4.740 0.000 0.000 0.290 306 N C 0.146 175.623 175.510 -0.054 0.000 1.355 306 N CA 0.968 54.048 53.050 0.050 0.000 1.009 306 N CB -0.581 37.862 38.487 -0.074 0.000 1.426 306 N HN 0.863 nan 8.380 nan 0.000 0.488 307 I N -1.536 119.019 120.570 -0.025 0.000 2.534 307 I HA 0.496 4.666 4.170 0.000 0.000 0.288 307 I C -0.837 175.187 176.117 -0.156 0.000 1.077 307 I CA -0.973 60.275 61.300 -0.086 0.000 1.051 307 I CB 2.117 40.096 38.000 -0.035 0.000 1.234 307 I HN 0.070 nan 8.210 nan 0.000 0.425 308 M N 8.188 127.620 119.600 -0.280 0.000 2.067 308 M HA 0.375 4.855 4.480 0.000 0.000 0.286 308 M C -1.421 174.641 176.300 -0.395 0.000 0.922 308 M CA -0.004 54.954 55.300 -0.569 0.000 0.937 308 M CB 0.962 33.149 32.600 -0.689 0.000 1.550 308 M HN 0.776 nan 8.290 nan 0.000 0.433 309 W N 3.632 124.803 121.300 -0.216 0.000 6.199 309 W HA -0.176 4.484 4.660 0.000 0.000 0.416 309 W C 0.852 177.313 176.519 -0.098 0.000 1.636 309 W CA 1.532 58.778 57.345 -0.166 0.000 1.040 309 W CB -2.697 26.666 29.460 -0.161 0.000 2.854 309 W HN 1.163 nan 8.180 nan 0.000 1.467 310 G N -0.405 108.438 108.800 0.072 0.000 2.233 310 G HA2 -0.248 3.712 3.960 0.000 0.000 0.270 310 G HA3 -0.248 3.712 3.960 0.000 0.000 0.270 310 G C -0.040 174.874 174.900 0.024 0.000 1.011 310 G CA 0.444 45.568 45.100 0.040 0.000 0.762 310 G HN 0.485 nan 8.290 nan 0.000 0.511 311 L N 0.040 121.261 121.223 -0.003 0.000 2.415 311 L HA 0.337 4.677 4.340 0.000 0.000 0.268 311 L C -2.320 174.491 176.870 -0.099 0.000 0.984 311 L CA -2.210 52.617 54.840 -0.022 0.000 0.853 311 L CB 2.328 44.399 42.059 0.020 0.000 1.215 311 L HN -0.183 nan 8.230 nan 0.000 0.419 312 P HA -0.038 nan 4.420 nan 0.000 0.263 312 P C -0.609 176.561 177.300 -0.216 0.000 1.175 312 P CA 0.180 63.199 63.100 -0.136 0.000 0.761 312 P CB 0.695 32.335 31.700 -0.100 0.000 0.794 313 V N 4.048 123.784 119.914 -0.296 0.000 2.769 313 V HA 0.511 4.631 4.120 0.000 0.000 0.312 313 V C 0.247 176.128 176.094 -0.354 0.000 1.058 313 V CA -0.566 61.469 62.300 -0.441 0.000 0.952 313 V CB 2.205 33.526 31.823 -0.837 0.000 1.019 313 V HN 0.385 nan 8.190 nan 0.000 0.445 314 V N 1.271 120.980 119.914 -0.341 0.000 2.516 314 V HA 0.516 4.636 4.120 0.000 0.000 0.271 314 V C -2.619 173.366 176.094 -0.182 0.000 0.992 314 V CA -1.684 60.481 62.300 -0.226 0.000 0.857 314 V CB 1.072 32.778 31.823 -0.194 0.000 1.047 314 V HN 0.737 nan 8.190 nan 0.000 0.455 315 P HA 0.515 nan 4.420 nan 0.000 0.275 315 P C -0.122 177.185 177.300 0.011 0.000 1.228 315 P CA 0.587 63.667 63.100 -0.033 0.000 0.786 315 P CB 2.001 33.753 31.700 0.086 0.000 0.927 316 T N 0.395 114.967 114.554 0.029 0.000 2.717 316 T HA 0.133 4.483 4.350 0.000 0.000 0.315 316 T C 0.592 175.309 174.700 0.029 0.000 1.746 316 T CA -0.639 61.476 62.100 0.026 0.000 1.001 316 T CB 0.649 69.511 68.868 -0.010 0.000 1.673 316 T HN 0.156 nan 8.240 nan 0.000 0.498 317 K N 0.906 121.317 120.400 0.020 0.000 2.167 317 K HA 0.189 4.509 4.320 0.000 0.000 0.203 317 K C 2.302 178.909 176.600 0.010 0.000 1.052 317 K CA 1.326 57.624 56.287 0.018 0.000 0.956 317 K CB -0.817 31.690 32.500 0.011 0.000 0.735 317 K HN 0.643 nan 8.250 nan 0.000 0.451 318 A N 1.305 124.123 122.820 -0.004 0.000 2.032 318 A HA -0.193 4.127 4.320 0.000 0.000 0.221 318 A C 1.399 178.988 177.584 0.009 0.000 1.165 318 A CA 1.149 53.184 52.037 -0.004 0.000 0.645 318 A CB -0.349 18.640 19.000 -0.019 0.000 0.807 318 A HN 0.268 nan 8.150 nan 0.000 0.453 319 Q N 0.185 119.993 119.800 0.014 0.000 2.377 319 Q HA 0.586 4.926 4.340 0.000 0.000 0.249 319 Q C 0.009 176.031 176.000 0.037 0.000 1.005 319 Q CA 0.273 56.093 55.803 0.028 0.000 0.912 319 Q CB 0.506 29.264 28.738 0.034 0.000 1.223 319 Q HN 0.498 nan 8.270 nan 0.000 0.459 320 A N 3.355 126.194 122.820 0.031 0.000 2.521 320 A HA 0.467 4.787 4.320 0.000 0.000 0.237 320 A C 0.011 177.621 177.584 0.044 0.000 1.087 320 A CA 0.289 52.344 52.037 0.031 0.000 0.777 320 A CB -0.145 18.869 19.000 0.022 0.000 1.035 320 A HN 0.943 nan 8.150 nan 0.000 0.510 321 A N -0.244 122.599 122.820 0.038 0.000 2.440 321 A HA 0.526 4.846 4.320 0.000 0.000 0.251 321 A C 1.587 179.201 177.584 0.050 0.000 1.089 321 A CA 0.672 52.732 52.037 0.038 0.000 0.779 321 A CB -0.614 18.398 19.000 0.021 0.000 1.022 321 A HN 2.752 nan 8.150 nan 0.000 0.492 322 G N 1.920 110.761 108.800 0.070 0.000 2.253 322 G HA2 -0.217 3.743 3.960 0.000 0.000 0.251 322 G HA3 -0.217 3.743 3.960 0.000 0.000 0.251 322 G C 0.481 175.542 174.900 0.268 0.000 0.998 322 G CA 0.604 45.798 45.100 0.156 0.000 0.621 322 G HN 1.186 nan 8.290 nan 0.000 0.524 323 T N 1.701 116.332 114.554 0.128 0.000 2.875 323 T HA 0.665 5.015 4.350 0.000 0.000 0.284 323 T C -0.324 174.422 174.700 0.077 0.000 0.995 323 T CA 0.429 62.510 62.100 -0.033 0.000 1.060 323 T CB 1.265 70.104 68.868 -0.049 0.000 0.967 323 T HN 0.950 nan 8.240 nan 0.000 0.476 324 F N -0.588 119.402 119.950 0.065 0.000 2.629 324 F HA 0.880 5.407 4.527 0.000 0.000 0.316 324 F C -0.379 175.414 175.800 -0.011 0.000 1.081 324 F CA -1.332 56.685 58.000 0.028 0.000 0.954 324 F CB 1.184 40.176 39.000 -0.014 0.000 1.337 324 F HN 0.601 nan 8.300 nan 0.000 0.474 325 T N -0.201 114.564 114.554 0.351 0.000 2.923 325 T HA 0.771 5.121 4.350 0.000 0.000 0.311 325 T C -1.101 173.781 174.700 0.303 0.000 1.183 325 T CA -0.349 61.921 62.100 0.284 0.000 1.020 325 T CB 1.116 70.123 68.868 0.231 0.000 1.165 325 T HN 1.893 nan 8.240 nan 0.000 0.482 326 V N -1.921 118.164 119.914 0.285 0.000 3.202 326 V HA 1.077 5.197 4.120 0.000 0.000 0.306 326 V C 0.158 176.305 176.094 0.088 0.000 1.283 326 V CA -0.159 62.315 62.300 0.290 0.000 1.065 326 V CB 1.126 33.034 31.823 0.142 0.000 1.079 326 V HN 2.169 nan 8.190 nan 0.000 0.448 327 G N -0.546 108.297 108.800 0.071 0.000 2.369 327 G HA2 0.500 4.460 3.960 0.000 0.000 0.295 327 G HA3 0.500 4.460 3.960 0.000 0.000 0.295 327 G C -0.025 174.779 174.900 -0.160 0.000 1.298 327 G CA -0.130 44.822 45.100 -0.247 0.000 0.940 327 G HN 1.964 nan 8.290 nan 0.000 0.536 328 G N -0.350 108.342 108.800 -0.180 0.000 3.636 328 G HA2 0.494 4.454 3.960 0.000 0.000 0.260 328 G HA3 0.494 4.454 3.960 0.000 0.000 0.260 328 G C 0.925 175.822 174.900 -0.005 0.000 1.014 328 G CA 0.006 45.124 45.100 0.030 0.000 1.797 328 G HN 0.497 nan 8.290 nan 0.000 0.637 329 F N 1.245 121.191 119.950 -0.006 0.000 2.225 329 F HA -0.203 4.324 4.527 0.000 0.000 0.302 329 F C 2.476 178.277 175.800 0.001 0.000 1.068 329 F CA 1.309 59.292 58.000 -0.028 0.000 1.327 329 F CB -0.112 38.865 39.000 -0.039 0.000 1.043 329 F HN 0.466 nan 8.300 nan 0.000 0.506 330 D N 0.033 120.565 120.400 0.219 0.000 2.178 330 D HA -0.237 4.403 4.640 0.000 0.000 0.201 330 D C 1.758 178.135 176.300 0.127 0.000 0.980 330 D CA 1.468 55.550 54.000 0.137 0.000 0.842 330 D CB -0.465 40.399 40.800 0.106 0.000 0.948 330 D HN 0.427 nan 8.370 nan 0.000 0.472 331 M N -1.358 118.337 119.600 0.157 0.000 2.340 331 M HA 0.480 4.960 4.480 0.000 0.000 0.345 331 M C 1.033 177.416 176.300 0.139 0.000 1.008 331 M CA 0.009 55.435 55.300 0.211 0.000 0.987 331 M CB 0.990 33.786 32.600 0.328 0.000 1.598 331 M HN 0.054 nan 8.290 nan 0.000 0.569 332 A N -0.514 122.292 122.820 -0.023 0.000 2.169 332 A HA 0.473 4.793 4.320 0.000 0.000 0.210 332 A C 0.469 178.010 177.584 -0.071 0.000 1.168 332 A CA 0.285 52.207 52.037 -0.191 0.000 0.813 332 A CB 0.342 19.126 19.000 -0.360 0.000 0.861 332 A HN 0.351 nan 8.150 nan 0.000 0.481 333 S N -1.102 114.602 115.700 0.007 0.000 2.533 333 S HA 0.481 4.951 4.470 0.000 0.000 0.271 333 S C -1.018 173.608 174.600 0.043 0.000 1.143 333 S CA -0.617 57.558 58.200 -0.041 0.000 0.891 333 S CB 1.650 64.780 63.200 -0.116 0.000 1.105 333 S HN 0.469 nan 8.310 nan 0.000 0.468 334 Q N 1.728 121.521 119.800 -0.011 0.000 2.353 334 Q HA 0.716 5.056 4.340 0.000 0.000 0.268 334 Q C -1.723 174.271 176.000 -0.011 0.000 1.045 334 Q CA -0.663 55.141 55.803 0.002 0.000 0.811 334 Q CB 1.481 30.263 28.738 0.074 0.000 1.305 334 Q HN 0.527 nan 8.270 nan 0.000 0.447 335 V N 4.473 124.335 119.914 -0.087 0.000 2.398 335 V HA 0.447 4.567 4.120 0.000 0.000 0.286 335 V C -0.862 175.162 176.094 -0.118 0.000 1.026 335 V CA -0.471 61.837 62.300 0.013 0.000 0.868 335 V CB 0.843 32.676 31.823 0.017 0.000 0.982 335 V HN 0.621 nan 8.190 nan 0.000 0.443 336 F N 2.051 122.006 119.950 0.008 0.000 2.427 336 F HA 0.482 5.009 4.527 0.000 0.000 0.346 336 F C 0.335 176.143 175.800 0.014 0.000 1.120 336 F CA -0.979 57.030 58.000 0.016 0.000 1.033 336 F CB 1.197 40.209 39.000 0.020 0.000 1.126 336 F HN 0.377 nan 8.300 nan 0.000 0.462 337 D N 2.411 122.896 120.400 0.142 0.000 2.317 337 D HA 0.236 4.876 4.640 0.000 0.000 0.234 337 D C 1.011 177.372 176.300 0.102 0.000 1.112 337 D CA -0.225 53.831 54.000 0.094 0.000 0.840 337 D CB 1.414 42.242 40.800 0.046 0.000 1.078 337 D HN 0.377 nan 8.370 nan 0.000 0.486 338 R N 3.483 124.037 120.500 0.089 0.000 2.056 338 R HA 0.187 4.527 4.340 0.000 0.000 0.220 338 R C 0.400 176.731 176.300 0.051 0.000 1.187 338 R CA 1.073 57.215 56.100 0.069 0.000 0.932 338 R CB 0.007 30.338 30.300 0.053 0.000 0.821 338 R HN 0.516 nan 8.270 nan 0.000 0.449 339 M N 0.516 120.141 119.600 0.042 0.000 2.644 339 M HA 0.340 4.820 4.480 0.000 0.000 0.304 339 M C -1.340 174.979 176.300 0.033 0.000 1.215 339 M CA -0.964 54.357 55.300 0.035 0.000 0.871 339 M CB 1.895 34.513 32.600 0.030 0.000 1.740 339 M HN 0.105 nan 8.290 nan 0.000 0.464 340 D N 2.450 122.867 120.400 0.029 0.000 2.400 340 D HA 0.274 4.914 4.640 0.000 0.000 0.238 340 D C -0.170 176.147 176.300 0.028 0.000 1.157 340 D CA 0.380 54.396 54.000 0.026 0.000 0.889 340 D CB 0.799 41.613 40.800 0.023 0.000 1.199 340 D HN 0.708 nan 8.370 nan 0.000 0.436 341 A N 2.052 124.889 122.820 0.027 0.000 2.545 341 A HA 0.289 4.609 4.320 0.000 0.000 0.253 341 A C 0.290 177.896 177.584 0.036 0.000 1.074 341 A CA 0.290 52.347 52.037 0.032 0.000 0.760 341 A CB -0.207 18.809 19.000 0.028 0.000 1.005 341 A HN 0.402 nan 8.150 nan 0.000 0.506 342 T N 2.527 117.105 114.554 0.041 0.000 2.823 342 T HA 0.534 4.884 4.350 0.000 0.000 0.279 342 T C 0.100 174.830 174.700 0.051 0.000 0.998 342 T CA -0.233 61.892 62.100 0.041 0.000 0.994 342 T CB 1.296 70.186 68.868 0.036 0.000 0.960 342 T HN 1.162 nan 8.240 nan 0.000 0.448 343 V N 0.833 120.779 119.914 0.053 0.000 2.630 343 V HA 0.802 4.922 4.120 0.000 0.000 0.305 343 V C -0.535 175.594 176.094 0.058 0.000 1.046 343 V CA -0.714 61.624 62.300 0.064 0.000 0.934 343 V CB 1.594 33.459 31.823 0.070 0.000 1.003 343 V HN 0.910 nan 8.190 nan 0.000 0.451 344 E N 2.198 122.437 120.200 0.066 0.000 2.383 344 E HA 0.801 5.151 4.350 0.000 0.000 0.275 344 E C -1.730 174.908 176.600 0.064 0.000 0.918 344 E CA -0.810 55.623 56.400 0.055 0.000 0.764 344 E CB 2.831 32.557 29.700 0.044 0.000 1.252 344 E HN 0.663 nan 8.360 nan 0.000 0.449 345 V N 0.733 120.678 119.914 0.052 0.000 3.049 345 V HA 0.765 4.885 4.120 0.000 0.000 0.309 345 V C -0.667 175.452 176.094 0.040 0.000 1.148 345 V CA -0.612 61.721 62.300 0.055 0.000 0.990 345 V CB 2.085 33.941 31.823 0.055 0.000 1.039 345 V HN 0.678 nan 8.190 nan 0.000 0.430 346 S N 1.222 116.948 115.700 0.042 0.000 2.611 346 S HA 0.453 4.923 4.470 0.000 0.000 0.270 346 S C 0.015 174.641 174.600 0.043 0.000 1.131 346 S CA -0.224 57.995 58.200 0.031 0.000 0.826 346 S CB 1.753 64.960 63.200 0.012 0.000 1.095 346 S HN 0.893 nan 8.310 nan 0.000 0.461 347 R N 1.276 121.805 120.500 0.047 0.000 2.221 347 R HA 0.335 4.675 4.340 0.000 0.000 0.195 347 R C 0.826 177.157 176.300 0.052 0.000 0.956 347 R CA 0.310 56.453 56.100 0.071 0.000 1.064 347 R CB -0.661 29.716 30.300 0.129 0.000 1.049 347 R HN 0.671 nan 8.270 nan 0.000 0.534 348 E N 1.951 122.156 120.200 0.008 0.000 2.492 348 E HA -0.154 4.196 4.350 0.000 0.000 0.204 348 E C -0.463 176.117 176.600 -0.034 0.000 1.073 348 E CA 0.660 57.028 56.400 -0.054 0.000 0.887 348 E CB -0.199 29.432 29.700 -0.116 0.000 0.813 348 E HN 0.286 nan 8.360 nan 0.000 0.562 349 D N 0.327 120.718 120.400 -0.016 0.000 2.417 349 D HA 0.007 4.647 4.640 0.000 0.000 0.250 349 D C 0.480 176.764 176.300 -0.027 0.000 1.166 349 D CA 0.220 54.197 54.000 -0.037 0.000 0.881 349 D CB 0.437 41.209 40.800 -0.046 0.000 1.164 349 D HN -0.003 nan 8.370 nan 0.000 0.467 350 R N 2.141 122.613 120.500 -0.046 0.000 3.869 350 R HA -0.238 4.102 4.340 0.000 0.000 0.424 350 R C 0.145 176.451 176.300 0.009 0.000 0.241 350 R CA 2.048 58.129 56.100 -0.033 0.000 1.351 350 R CB -1.161 29.108 30.300 -0.053 0.000 0.979 350 R HN 0.800 nan 8.270 nan 0.000 0.572 351 D N 0.749 121.163 120.400 0.024 0.000 2.772 351 D HA 0.126 4.766 4.640 0.000 0.000 0.272 351 D C -0.095 176.249 176.300 0.074 0.000 1.314 351 D CA -0.139 53.894 54.000 0.055 0.000 0.835 351 D CB -0.046 40.777 40.800 0.037 0.000 1.080 351 D HN 0.257 nan 8.370 nan 0.000 0.482 352 N N 0.287 119.039 118.700 0.088 0.000 2.300 352 N HA -0.036 4.704 4.740 0.000 0.000 0.179 352 N C 1.052 176.647 175.510 0.141 0.000 1.016 352 N CA 0.285 53.393 53.050 0.095 0.000 0.876 352 N CB -0.481 38.059 38.487 0.088 0.000 0.979 352 N HN 0.129 nan 8.380 nan 0.000 0.432 353 F N 0.990 120.939 119.950 -0.002 0.000 2.307 353 F HA -0.073 4.454 4.527 0.000 0.000 0.301 353 F C 1.519 177.318 175.800 -0.001 0.000 1.076 353 F CA 0.735 58.734 58.000 -0.002 0.000 1.383 353 F CB 0.061 39.058 39.000 -0.005 0.000 1.055 353 F HN -0.163 nan 8.300 nan 0.000 0.526 354 V N -0.780 119.154 119.914 0.033 0.000 3.174 354 V HA -0.052 4.068 4.120 0.000 0.000 0.254 354 V C 1.923 177.983 176.094 -0.056 0.000 1.120 354 V CA 0.962 63.228 62.300 -0.056 0.000 1.114 354 V CB -0.268 31.559 31.823 0.006 0.000 0.756 354 V HN 0.061 nan 8.190 nan 0.000 0.467 355 K N -0.261 120.129 120.400 -0.016 0.000 2.354 355 K HA 0.219 4.539 4.320 0.000 0.000 0.194 355 K C 0.606 177.194 176.600 -0.020 0.000 1.038 355 K CA -0.023 56.257 56.287 -0.012 0.000 1.052 355 K CB -0.281 32.228 32.500 0.016 0.000 0.861 355 K HN 0.498 nan 8.250 nan 0.000 0.535 356 N N 0.489 119.174 118.700 -0.026 0.000 2.776 356 N HA -0.145 4.595 4.740 0.000 0.000 0.249 356 N C -0.468 175.046 175.510 0.008 0.000 1.111 356 N CA 0.145 53.181 53.050 -0.024 0.000 0.711 356 N CB -0.331 38.126 38.487 -0.050 0.000 1.065 356 N HN 0.053 nan 8.380 nan 0.000 0.556 357 M N 0.405 120.023 119.600 0.029 0.000 2.705 357 M HA 0.582 5.062 4.480 0.000 0.000 0.272 357 M C 0.176 176.506 176.300 0.050 0.000 1.172 357 M CA -0.309 55.012 55.300 0.035 0.000 0.901 357 M CB 0.649 33.276 32.600 0.044 0.000 1.516 357 M HN 0.006 nan 8.290 nan 0.000 0.530 358 L N 0.035 121.288 121.223 0.051 0.000 2.470 358 L HA 0.321 4.661 4.340 0.000 0.000 0.268 358 L C -0.224 176.694 176.870 0.081 0.000 0.964 358 L CA -0.563 54.313 54.840 0.059 0.000 0.839 358 L CB 2.155 44.239 42.059 0.042 0.000 1.276 358 L HN 0.668 nan 8.230 nan 0.000 0.403 359 T N 4.572 119.181 114.554 0.091 0.000 2.776 359 T HA 0.401 4.751 4.350 0.000 0.000 0.292 359 T C -0.106 174.672 174.700 0.130 0.000 0.921 359 T CA -0.410 61.768 62.100 0.130 0.000 1.038 359 T CB -0.375 68.558 68.868 0.108 0.000 0.910 359 T HN 0.202 nan 8.240 nan 0.000 0.536 360 I N 7.348 128.006 120.570 0.147 0.000 2.331 360 I HA 0.472 4.642 4.170 0.000 0.000 0.292 360 I C -0.180 176.033 176.117 0.161 0.000 0.998 360 I CA -1.024 60.359 61.300 0.139 0.000 1.267 360 I CB 0.617 38.705 38.000 0.147 0.000 1.386 360 I HN 0.596 nan 8.210 nan 0.000 0.476 361 L N 5.352 126.664 121.223 0.148 0.000 2.465 361 L HA 0.764 5.104 4.340 0.000 0.000 0.257 361 L C -0.853 176.092 176.870 0.126 0.000 0.988 361 L CA -0.662 54.276 54.840 0.163 0.000 0.827 361 L CB 1.685 43.870 42.059 0.210 0.000 1.397 361 L HN 0.572 nan 8.230 nan 0.000 0.410 362 C N 1.843 121.219 119.300 0.127 0.000 2.442 362 C HA 0.682 5.142 4.460 0.000 0.000 0.335 362 C C -0.488 174.559 174.990 0.095 0.000 1.134 362 C CA -0.150 58.926 59.018 0.097 0.000 1.344 362 C CB 0.337 28.126 27.740 0.083 0.000 1.956 362 C HN 1.003 nan 8.230 nan 0.000 0.438 363 E N 3.730 123.977 120.200 0.079 0.000 2.227 363 E HA 0.443 4.793 4.350 0.000 0.000 0.282 363 E C -0.668 175.964 176.600 0.054 0.000 1.015 363 E CA -0.284 56.158 56.400 0.070 0.000 0.823 363 E CB 1.575 31.311 29.700 0.060 0.000 1.081 363 E HN 0.762 nan 8.360 nan 0.000 0.396 364 E N 3.707 123.938 120.200 0.051 0.000 2.191 364 E HA 0.206 4.556 4.350 0.000 0.000 0.263 364 E C -0.948 175.675 176.600 0.039 0.000 0.881 364 E CA -0.882 55.542 56.400 0.040 0.000 0.757 364 E CB 1.069 30.788 29.700 0.032 0.000 1.147 364 E HN 0.450 nan 8.360 nan 0.000 0.414 365 R N 4.174 124.696 120.500 0.037 0.000 2.210 365 R HA 0.296 4.636 4.340 0.000 0.000 0.338 365 R C -0.254 176.072 176.300 0.042 0.000 1.062 365 R CA -0.417 55.704 56.100 0.036 0.000 0.902 365 R CB 0.648 30.967 30.300 0.032 0.000 1.050 365 R HN 0.371 nan 8.270 nan 0.000 0.461 366 L N 0.862 122.111 121.223 0.043 0.000 2.327 366 L HA 0.884 5.224 4.340 0.000 0.000 0.258 366 L C -1.526 175.376 176.870 0.054 0.000 1.024 366 L CA -0.744 54.129 54.840 0.055 0.000 0.825 366 L CB 2.234 44.322 42.059 0.048 0.000 1.386 366 L HN 0.624 nan 8.230 nan 0.000 0.417 367 A N 3.345 126.212 122.820 0.079 0.000 2.476 367 A HA 0.545 4.865 4.320 0.000 0.000 0.280 367 A C -1.359 176.284 177.584 0.099 0.000 1.081 367 A CA -0.422 51.651 52.037 0.061 0.000 0.753 367 A CB 0.962 19.980 19.000 0.029 0.000 1.248 367 A HN 0.730 nan 8.150 nan 0.000 0.424 368 L N 2.291 123.549 121.223 0.058 0.000 2.418 368 L HA 0.819 5.159 4.340 0.000 0.000 0.265 368 L C 0.234 177.113 176.870 0.015 0.000 1.143 368 L CA 0.549 55.428 54.840 0.065 0.000 0.809 368 L CB 1.354 43.441 42.059 0.047 0.000 1.124 368 L HN 1.153 nan 8.230 nan 0.000 0.456 369 A N 3.173 126.003 122.820 0.016 0.000 2.459 369 A HA 0.576 4.896 4.320 0.000 0.000 0.296 369 A C -1.398 176.054 177.584 -0.221 0.000 1.039 369 A CA -0.526 51.415 52.037 -0.159 0.000 0.698 369 A CB 0.650 19.475 19.000 -0.291 0.000 1.261 369 A HN 0.899 nan 8.150 nan 0.000 0.405 370 H N 1.166 119.984 119.070 -0.421 0.000 2.469 370 H HA 0.480 5.036 4.556 0.000 0.000 0.342 370 H C -0.442 174.569 175.328 -0.528 0.000 1.115 370 H CA -0.465 55.348 56.048 -0.391 0.000 1.204 370 H CB 1.613 31.293 29.762 -0.137 0.000 1.492 370 H HN 0.732 nan 8.280 nan 0.000 0.499 371 Y N 1.179 121.401 120.300 -0.131 0.000 2.331 371 Y HA 0.115 4.665 4.550 0.000 0.000 0.282 371 Y C 1.333 177.143 175.900 -0.150 0.000 1.140 371 Y CA 0.154 58.145 58.100 -0.182 0.000 1.198 371 Y CB 0.480 38.809 38.460 -0.218 0.000 1.159 371 Y HN 0.323 nan 8.280 nan 0.000 0.512 372 R N 1.500 121.961 120.500 -0.066 0.000 2.505 372 R HA 0.272 4.612 4.340 0.000 0.000 0.284 372 R C -2.495 173.677 176.300 -0.214 0.000 1.324 372 R CA -1.623 54.371 56.100 -0.177 0.000 1.432 372 R CB 0.554 30.627 30.300 -0.378 0.000 1.107 372 R HN 0.038 nan 8.270 nan 0.000 0.587 373 P HA -0.190 nan 4.420 nan 0.000 0.217 373 P C 1.078 178.295 177.300 -0.138 0.000 1.148 373 P CA 1.634 64.656 63.100 -0.129 0.000 0.828 373 P CB 0.202 31.892 31.700 -0.016 0.000 0.783 374 T N -3.395 111.096 114.554 -0.105 0.000 2.996 374 T HA -0.110 4.240 4.350 0.000 0.000 0.271 374 T C 1.716 176.338 174.700 -0.130 0.000 1.126 374 T CA 1.169 63.219 62.100 -0.083 0.000 1.103 374 T CB -0.916 67.927 68.868 -0.041 0.000 0.870 374 T HN 0.051 nan 8.240 nan 0.000 0.528 375 A N 0.803 123.491 122.820 -0.220 0.000 2.021 375 A HA 0.391 4.711 4.320 0.000 0.000 0.216 375 A C 0.865 178.286 177.584 -0.271 0.000 1.163 375 A CA 0.078 51.959 52.037 -0.259 0.000 0.676 375 A CB -0.311 18.440 19.000 -0.415 0.000 0.818 375 A HN 0.522 nan 8.150 nan 0.000 0.453 376 I N 0.674 121.066 120.570 -0.297 0.000 2.371 376 I HA 0.267 4.437 4.170 0.000 0.000 0.290 376 I C -0.651 175.388 176.117 -0.131 0.000 1.028 376 I CA -0.170 60.945 61.300 -0.308 0.000 1.345 376 I CB 1.010 38.812 38.000 -0.329 0.000 1.407 376 I HN 0.034 nan 8.210 nan 0.000 0.501 377 I N 7.073 127.607 120.570 -0.060 0.000 2.354 377 I HA 0.394 4.564 4.170 0.000 0.000 0.292 377 I C 0.055 176.220 176.117 0.080 0.000 0.989 377 I CA -0.463 60.863 61.300 0.044 0.000 1.188 377 I CB 1.191 39.254 38.000 0.105 0.000 1.342 377 I HN 0.451 nan 8.210 nan 0.000 0.457 378 K N 4.365 124.795 120.400 0.049 0.000 2.259 378 K HA 0.895 5.215 4.320 0.000 0.000 0.252 378 K C -0.587 175.921 176.600 -0.153 0.000 0.936 378 K CA -0.581 55.684 56.287 -0.037 0.000 0.810 378 K CB 1.839 34.316 32.500 -0.037 0.000 1.143 378 K HN 0.823 nan 8.250 nan 0.000 0.427 379 G N 0.754 109.202 108.800 -0.588 0.000 2.466 379 G HA2 0.371 4.331 3.960 0.000 0.000 0.291 379 G HA3 0.371 4.331 3.960 0.000 0.000 0.291 379 G C -1.329 172.572 174.900 -1.665 0.000 1.460 379 G CA -0.653 43.911 45.100 -0.893 0.000 0.791 379 G HN 0.627 nan 8.290 nan 0.000 0.505 380 T N -1.800 112.232 114.554 -0.870 0.000 2.906 380 T HA 0.753 5.103 4.350 0.000 0.000 0.295 380 T C -0.423 174.292 174.700 0.025 0.000 1.075 380 T CA -0.764 61.086 62.100 -0.417 0.000 1.005 380 T CB 1.586 70.395 68.868 -0.098 0.000 1.136 380 T HN 0.376 nan 8.240 nan 0.000 0.498 381 F N 0.919 120.969 119.950 0.166 0.000 2.480 381 F HA 0.423 4.950 4.527 0.000 0.000 0.319 381 F C 2.299 178.175 175.800 0.127 0.000 1.230 381 F CA -0.319 57.810 58.000 0.215 0.000 1.285 381 F CB 0.488 39.597 39.000 0.181 0.000 1.208 381 F HN 0.760 nan 8.300 nan 0.000 0.579 382 S N -0.185 115.698 115.700 0.306 0.000 2.387 382 S HA -0.052 4.418 4.470 0.000 0.000 0.226 382 S C 1.101 175.797 174.600 0.161 0.000 1.026 382 S CA 0.679 58.991 58.200 0.188 0.000 0.972 382 S CB -0.220 63.068 63.200 0.147 0.000 0.814 382 S HN 0.565 nan 8.310 nan 0.000 0.477 383 S N 0.000 115.808 115.700 0.181 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.267 58.200 0.111 0.000 1.107 383 S CB 0.000 63.250 63.200 0.084 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517