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 3oxn_1_B DATA FIRST_RESID 110 DATA SEQUENCE DPQQCDQTFT IATTDYAXQT ILPFALPRIY QEAPNVSFNF LPLQHDRLSD DATA SEQUENCE QLTYEGADLA ICRPTGPVEP LRSEILGRVG VLCLLSKQHP LANQEXSLDD DATA SEQUENCE YLSHPHAXIA ISDGVKALIE QALIDKPQRK XVLRAYHLEA ALAIVDTLPI DATA SEQUENCE IITVPADLAY LVAERYDLVV KPLPFQFTPF DYSXIWHARC EHSPAQEWLR DATA SEQUENCE SVVREECSRL IAKRI 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 110 D HA 0.000 nan 4.640 nan 0.000 0.175 110 D C 0.000 176.161 176.300 -0.232 0.000 2.045 110 D CA 0.000 53.925 54.000 -0.125 0.000 0.868 110 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 111 P HA 0.053 nan 4.420 nan 0.000 0.235 111 P C 1.154 178.259 177.300 -0.325 0.000 1.177 111 P CA 0.304 63.058 63.100 -0.577 0.000 0.785 111 P CB 0.489 31.687 31.700 -0.836 0.000 0.885 112 Q N 0.335 120.032 119.800 -0.171 0.000 2.170 112 Q HA -0.176 4.140 4.340 -0.041 0.000 0.203 112 Q C 2.192 178.140 176.000 -0.087 0.000 0.976 112 Q CA 1.476 57.225 55.803 -0.090 0.000 0.858 112 Q CB -0.468 28.241 28.738 -0.047 0.000 0.907 112 Q HN 0.212 nan 8.270 nan 0.000 0.433 113 Q N -1.154 118.581 119.800 -0.109 0.000 2.402 113 Q HA 0.058 4.373 4.340 -0.041 0.000 0.206 113 Q C -0.262 175.676 176.000 -0.102 0.000 0.919 113 Q CA 0.051 55.803 55.803 -0.086 0.000 0.923 113 Q CB 0.230 28.923 28.738 -0.076 0.000 1.048 113 Q HN 0.397 nan 8.270 nan 0.000 0.515 114 C N 3.681 122.887 119.300 -0.157 0.000 2.648 114 C HA -0.012 4.424 4.460 -0.041 0.000 0.406 114 C C 0.799 175.730 174.990 -0.099 0.000 1.406 114 C CA 0.182 59.105 59.018 -0.157 0.000 1.610 114 C CB -0.607 26.983 27.740 -0.251 0.000 2.451 114 C HN 0.495 nan 8.230 nan 0.000 0.608 115 D N 2.997 123.346 120.400 -0.085 0.000 2.479 115 D HA 0.063 4.678 4.640 -0.041 0.000 0.218 115 D C 0.461 176.704 176.300 -0.095 0.000 1.177 115 D CA -0.058 53.909 54.000 -0.055 0.000 0.830 115 D CB -0.357 40.419 40.800 -0.039 0.000 1.014 115 D HN 0.807 nan 8.370 nan 0.000 0.503 116 Q N 0.907 120.603 119.800 -0.173 0.000 2.395 116 Q HA 0.146 4.461 4.340 -0.041 0.000 0.271 116 Q C -0.299 175.437 176.000 -0.439 0.000 1.026 116 Q CA 0.040 55.642 55.803 -0.336 0.000 0.900 116 Q CB 0.705 29.148 28.738 -0.491 0.000 1.266 116 Q HN 0.125 nan 8.270 nan 0.000 0.430 117 T N 3.093 117.387 114.554 -0.434 0.000 2.795 117 T HA 0.519 4.845 4.350 -0.041 0.000 0.282 117 T C -1.060 173.328 174.700 -0.520 0.000 0.980 117 T CA -0.640 61.249 62.100 -0.351 0.000 1.012 117 T CB 0.219 68.995 68.868 -0.153 0.000 0.936 117 T HN 0.396 nan 8.240 nan 0.000 0.457 118 F N 2.598 122.290 119.950 -0.429 0.000 2.436 118 F HA 0.437 4.939 4.527 -0.041 0.000 0.340 118 F C 0.988 176.625 175.800 -0.271 0.000 1.113 118 F CA -0.899 56.889 58.000 -0.355 0.000 1.022 118 F CB 1.705 40.424 39.000 -0.469 0.000 1.128 118 F HN 0.442 nan 8.300 nan 0.000 0.466 119 T N 5.088 119.643 114.554 0.001 0.000 2.744 119 T HA 0.561 4.886 4.350 -0.041 0.000 0.291 119 T C -0.167 174.565 174.700 0.053 0.000 0.957 119 T CA -0.388 61.712 62.100 -0.001 0.000 1.002 119 T CB 0.449 69.320 68.868 0.005 0.000 0.919 119 T HN 0.219 nan 8.240 nan 0.000 0.468 120 I N 2.565 123.157 120.570 0.037 0.000 2.436 120 I HA 0.527 4.672 4.170 -0.041 0.000 0.289 120 I C 0.228 176.468 176.117 0.205 0.000 1.010 120 I CA -1.155 60.235 61.300 0.151 0.000 1.098 120 I CB 1.313 39.463 38.000 0.250 0.000 1.266 120 I HN 0.632 nan 8.210 nan 0.000 0.434 121 A N 5.388 128.310 122.820 0.169 0.000 2.289 121 A HA 0.782 5.078 4.320 -0.041 0.000 0.298 121 A C 0.056 177.729 177.584 0.148 0.000 1.208 121 A CA -0.148 51.974 52.037 0.143 0.000 0.845 121 A CB 0.355 19.400 19.000 0.074 0.000 1.125 121 A HN 0.758 nan 8.150 nan 0.000 0.517 122 T N 1.140 115.791 114.554 0.162 0.000 2.896 122 T HA 0.652 4.978 4.350 -0.041 0.000 0.297 122 T C 0.479 175.254 174.700 0.125 0.000 1.108 122 T CA -0.192 62.005 62.100 0.162 0.000 1.004 122 T CB 1.516 70.504 68.868 0.201 0.000 1.159 122 T HN 0.873 nan 8.240 nan 0.000 0.499 123 T N -1.304 113.354 114.554 0.174 0.000 2.771 123 T HA 0.301 4.627 4.350 -0.041 0.000 0.290 123 T C 0.874 175.682 174.700 0.179 0.000 1.005 123 T CA -0.178 62.046 62.100 0.206 0.000 0.944 123 T CB 0.584 69.670 68.868 0.363 0.000 1.147 123 T HN 0.560 nan 8.240 nan 0.000 0.534 124 D N -1.414 119.084 120.400 0.165 0.000 2.120 124 D HA -0.049 4.566 4.640 -0.041 0.000 0.202 124 D C 1.790 178.147 176.300 0.096 0.000 0.972 124 D CA 0.798 54.841 54.000 0.071 0.000 0.837 124 D CB -0.408 40.404 40.800 0.019 0.000 0.989 124 D HN 0.652 nan 8.370 nan 0.000 0.469 125 Y N 1.650 121.986 120.300 0.060 0.000 2.014 125 Y HA -0.213 4.313 4.550 -0.041 0.000 0.272 125 Y C 1.135 177.037 175.900 0.004 0.000 1.164 125 Y CA 1.727 59.840 58.100 0.022 0.000 1.114 125 Y CB -0.992 37.478 38.460 0.016 0.000 0.961 125 Y HN 0.027 nan 8.280 nan 0.000 0.489 129 T N -1.782 112.575 114.554 -0.329 0.000 3.111 129 T HA 0.269 4.594 4.350 -0.041 0.000 0.236 129 T C 1.707 176.266 174.700 -0.235 0.000 0.984 129 T CA 0.262 62.159 62.100 -0.338 0.000 1.195 129 T CB -0.095 68.374 68.868 -0.665 0.000 0.929 129 T HN 0.083 nan 8.240 nan 0.000 0.431 130 I N 1.655 122.051 120.570 -0.290 0.000 2.086 130 I HA -0.049 4.097 4.170 -0.041 0.000 0.233 130 I C 2.671 178.761 176.117 -0.044 0.000 1.060 130 I CA 0.970 62.178 61.300 -0.153 0.000 1.326 130 I CB -0.614 37.335 38.000 -0.086 0.000 1.067 130 I HN 0.158 nan 8.210 nan 0.000 0.398 131 L N 0.814 121.979 121.223 -0.097 0.000 2.012 131 L HA -0.139 4.176 4.340 -0.041 0.000 0.210 131 L C 0.124 176.936 176.870 -0.097 0.000 1.073 131 L CA 2.549 57.313 54.840 -0.126 0.000 0.748 131 L CB -2.945 38.916 42.059 -0.331 0.000 0.891 131 L HN 0.130 nan 8.230 nan 0.000 0.431 132 P HA -0.262 nan 4.420 nan 0.000 0.218 132 P C 1.817 179.110 177.300 -0.012 0.000 1.154 132 P CA 1.558 64.615 63.100 -0.072 0.000 0.872 132 P CB -0.177 31.486 31.700 -0.062 0.000 0.790 133 F N 0.445 120.332 119.950 -0.106 0.000 2.026 133 F HA -0.210 4.292 4.527 -0.041 0.000 0.296 133 F C 2.298 178.055 175.800 -0.071 0.000 1.133 133 F CA 1.986 59.938 58.000 -0.080 0.000 1.188 133 F CB -0.742 38.208 39.000 -0.083 0.000 0.968 133 F HN -0.139 nan 8.300 nan 0.000 0.476 134 A N 0.008 122.981 122.820 0.254 0.000 2.121 134 A HA -0.074 4.222 4.320 -0.041 0.000 0.218 134 A C 2.160 179.749 177.584 0.008 0.000 1.154 134 A CA 1.175 53.294 52.037 0.137 0.000 0.679 134 A CB -1.051 17.990 19.000 0.067 0.000 0.795 134 A HN 0.539 nan 8.150 nan 0.000 0.458 135 L N -0.545 120.668 121.223 -0.018 0.000 2.046 135 L HA -0.112 4.204 4.340 -0.041 0.000 0.208 135 L C -0.444 176.490 176.870 0.107 0.000 1.077 135 L CA 1.392 56.238 54.840 0.011 0.000 0.747 135 L CB -1.167 40.908 42.059 0.027 0.000 0.896 135 L HN 0.225 nan 8.230 nan 0.000 0.432 136 P HA -0.226 nan 4.420 nan 0.000 0.214 136 P C 1.428 178.775 177.300 0.079 0.000 1.163 136 P CA 1.408 64.538 63.100 0.050 0.000 0.889 136 P CB -0.118 31.553 31.700 -0.049 0.000 0.790 137 R N -0.085 120.434 120.500 0.032 0.000 2.105 137 R HA -0.139 4.177 4.340 -0.041 0.000 0.239 137 R C 1.992 178.345 176.300 0.088 0.000 1.135 137 R CA 1.564 57.693 56.100 0.047 0.000 0.967 137 R CB -0.801 29.507 30.300 0.013 0.000 0.861 137 R HN 0.033 nan 8.270 nan 0.000 0.442 138 I N 0.658 121.267 120.570 0.064 0.000 2.069 138 I HA -0.308 3.838 4.170 -0.041 0.000 0.237 138 I C 2.071 178.267 176.117 0.132 0.000 1.053 138 I CA 1.760 63.103 61.300 0.071 0.000 1.311 138 I CB -1.485 36.488 38.000 -0.044 0.000 1.030 138 I HN 0.207 nan 8.210 nan 0.000 0.398 139 Y N 0.784 121.194 120.300 0.183 0.000 2.439 139 Y HA -0.211 4.314 4.550 -0.041 0.000 0.292 139 Y C 2.707 178.682 175.900 0.125 0.000 1.130 139 Y CA 1.276 59.480 58.100 0.174 0.000 1.254 139 Y CB -0.443 38.100 38.460 0.139 0.000 1.000 139 Y HN 0.312 nan 8.280 nan 0.000 0.554 140 Q N 0.796 120.735 119.800 0.233 0.000 2.046 140 Q HA -0.170 4.145 4.340 -0.041 0.000 0.200 140 Q C 1.852 177.937 176.000 0.141 0.000 0.975 140 Q CA 1.930 57.824 55.803 0.152 0.000 0.836 140 Q CB -0.255 28.545 28.738 0.104 0.000 0.896 140 Q HN 0.431 nan 8.270 nan 0.000 0.428 141 E N -0.668 119.635 120.200 0.172 0.000 2.072 141 E HA -0.008 4.318 4.350 -0.041 0.000 0.191 141 E C -0.164 176.521 176.600 0.141 0.000 0.985 141 E CA 0.983 57.500 56.400 0.195 0.000 0.801 141 E CB 0.120 30.027 29.700 0.345 0.000 0.750 141 E HN 0.356 nan 8.360 nan 0.000 0.452 142 A N 0.981 123.889 122.820 0.146 0.000 3.204 142 A HA 0.313 4.608 4.320 -0.041 0.000 0.327 142 A C -2.144 175.488 177.584 0.081 0.000 0.998 142 A CA -1.138 50.911 52.037 0.021 0.000 0.891 142 A CB 0.454 19.386 19.000 -0.113 0.000 1.061 142 A HN -0.070 nan 8.150 nan 0.000 0.478 143 P HA -0.203 nan 4.420 nan 0.000 0.218 143 P C 0.954 178.366 177.300 0.186 0.000 1.150 143 P CA 1.574 64.779 63.100 0.175 0.000 0.841 143 P CB 0.219 31.984 31.700 0.109 0.000 0.784 144 N N -1.011 117.749 118.700 0.100 0.000 2.354 144 N HA -0.038 4.677 4.740 -0.041 0.000 0.179 144 N C 0.450 176.024 175.510 0.107 0.000 1.021 144 N CA 0.321 53.422 53.050 0.084 0.000 0.887 144 N CB -1.028 37.470 38.487 0.019 0.000 0.974 144 N HN 0.076 nan 8.380 nan 0.000 0.437 145 V N -1.514 118.452 119.914 0.087 0.000 3.367 145 V HA 0.210 4.306 4.120 -0.041 0.000 0.304 145 V C 0.601 176.786 176.094 0.151 0.000 1.131 145 V CA -0.531 61.815 62.300 0.076 0.000 1.233 145 V CB 0.796 32.633 31.823 0.024 0.000 1.021 145 V HN 0.075 nan 8.190 nan 0.000 0.497 146 S N 1.331 117.072 115.700 0.069 0.000 2.541 146 S HA 0.798 5.244 4.470 -0.041 0.000 0.280 146 S C -1.313 173.275 174.600 -0.020 0.000 1.112 146 S CA -0.561 57.731 58.200 0.154 0.000 0.925 146 S CB 1.124 64.373 63.200 0.082 0.000 1.067 146 S HN 0.628 nan 8.310 nan 0.000 0.479 147 F N 2.793 122.850 119.950 0.178 0.000 2.532 147 F HA 0.555 5.058 4.527 -0.041 0.000 0.321 147 F C 0.246 175.982 175.800 -0.105 0.000 1.089 147 F CA -0.734 57.252 58.000 -0.024 0.000 0.926 147 F CB 2.026 40.981 39.000 -0.075 0.000 1.168 147 F HN 0.556 nan 8.300 nan 0.000 0.459 148 N N 2.986 121.633 118.700 -0.088 0.000 2.716 148 N HA 0.316 5.032 4.740 -0.041 0.000 0.253 148 N C -1.637 173.827 175.510 -0.078 0.000 1.170 148 N CA -0.318 52.714 53.050 -0.030 0.000 0.807 148 N CB 0.163 38.654 38.487 0.007 0.000 1.183 148 N HN 0.243 nan 8.380 nan 0.000 0.524 149 F N 2.403 122.480 119.950 0.213 0.000 2.384 149 F HA 0.486 4.988 4.527 -0.041 0.000 0.338 149 F C 0.230 176.110 175.800 0.133 0.000 1.103 149 F CA -0.665 57.437 58.000 0.170 0.000 1.157 149 F CB 0.745 39.833 39.000 0.146 0.000 1.167 149 F HN 0.189 nan 8.300 nan 0.000 0.529 150 L N 0.884 122.285 121.223 0.296 0.000 2.424 150 L HA 0.689 5.004 4.340 -0.041 0.000 0.258 150 L C -3.057 173.910 176.870 0.162 0.000 0.995 150 L CA -2.770 52.188 54.840 0.197 0.000 0.821 150 L CB 0.760 42.901 42.059 0.137 0.000 1.383 150 L HN 0.126 nan 8.230 nan 0.000 0.410 151 P HA 0.109 nan 4.420 nan 0.000 0.257 151 P C -0.342 176.986 177.300 0.046 0.000 1.189 151 P CA 0.220 63.372 63.100 0.087 0.000 0.780 151 P CB 0.299 32.045 31.700 0.077 0.000 0.772 152 L N 4.420 125.655 121.223 0.020 0.000 2.513 152 L HA -0.016 4.300 4.340 -0.041 0.000 0.272 152 L C 0.433 177.264 176.870 -0.064 0.000 1.187 152 L CA 0.539 55.348 54.840 -0.051 0.000 0.895 152 L CB 0.126 42.097 42.059 -0.147 0.000 1.147 152 L HN 0.367 nan 8.230 nan 0.000 0.483 153 Q N 3.362 123.133 119.800 -0.047 0.000 2.360 153 Q HA 0.134 4.449 4.340 -0.041 0.000 0.254 153 Q C 0.132 176.120 176.000 -0.021 0.000 0.975 153 Q CA -0.268 55.524 55.803 -0.017 0.000 0.912 153 Q CB 1.126 29.867 28.738 0.004 0.000 1.212 153 Q HN 0.618 nan 8.270 nan 0.000 0.452 154 H N 1.595 120.653 119.070 -0.020 0.000 2.457 154 H HA -0.091 4.440 4.556 -0.041 0.000 0.294 154 H C 0.641 175.958 175.328 -0.018 0.000 1.064 154 H CA 1.360 57.393 56.048 -0.024 0.000 1.330 154 H CB 0.648 30.387 29.762 -0.038 0.000 1.395 154 H HN 0.648 nan 8.280 nan 0.000 0.541 155 D N -0.323 120.137 120.400 0.100 0.000 2.349 155 D HA 0.015 4.631 4.640 -0.041 0.000 0.215 155 D C 0.943 177.268 176.300 0.041 0.000 1.016 155 D CA 0.408 54.444 54.000 0.059 0.000 0.870 155 D CB 0.381 41.206 40.800 0.042 0.000 0.917 155 D HN 0.422 nan 8.370 nan 0.000 0.524 156 R N 0.588 121.108 120.500 0.033 0.000 2.546 156 R HA 0.119 4.435 4.340 -0.041 0.000 0.320 156 R C 1.655 177.970 176.300 0.025 0.000 1.021 156 R CA -0.268 55.852 56.100 0.034 0.000 1.088 156 R CB 0.359 30.679 30.300 0.034 0.000 1.278 156 R HN 0.032 nan 8.270 nan 0.000 0.557 157 L N 0.871 122.094 121.223 0.001 0.000 1.997 157 L HA -0.215 4.101 4.340 -0.041 0.000 0.216 157 L C 2.156 179.030 176.870 0.006 0.000 1.074 157 L CA 2.114 56.940 54.840 -0.024 0.000 0.763 157 L CB -0.790 41.241 42.059 -0.047 0.000 0.890 157 L HN 0.068 nan 8.230 nan 0.000 0.434 158 S N -1.347 114.364 115.700 0.019 0.000 2.406 158 S HA -0.141 4.304 4.470 -0.041 0.000 0.228 158 S C 1.629 176.257 174.600 0.047 0.000 1.020 158 S CA 1.091 59.307 58.200 0.026 0.000 0.965 158 S CB -0.459 62.754 63.200 0.023 0.000 0.798 158 S HN 0.613 nan 8.310 nan 0.000 0.488 159 D N 0.976 121.433 120.400 0.095 0.000 2.178 159 D HA -0.059 4.557 4.640 -0.041 0.000 0.202 159 D C 2.029 178.408 176.300 0.131 0.000 0.974 159 D CA 0.844 54.962 54.000 0.197 0.000 0.841 159 D CB -0.342 40.583 40.800 0.209 0.000 0.953 159 D HN 0.495 nan 8.370 nan 0.000 0.478 160 Q N -0.165 119.678 119.800 0.072 0.000 2.046 160 Q HA -0.029 4.287 4.340 -0.041 0.000 0.200 160 Q C 2.257 178.274 176.000 0.029 0.000 0.975 160 Q CA 0.863 56.697 55.803 0.052 0.000 0.836 160 Q CB 0.028 28.787 28.738 0.034 0.000 0.896 160 Q HN 0.251 nan 8.270 nan 0.000 0.428 161 L N -0.688 120.548 121.223 0.022 0.000 2.156 161 L HA -0.117 4.198 4.340 -0.041 0.000 0.208 161 L C 2.220 179.034 176.870 -0.092 0.000 1.095 161 L CA 1.118 55.970 54.840 0.020 0.000 0.770 161 L CB -0.342 41.767 42.059 0.083 0.000 0.914 161 L HN 0.237 nan 8.230 nan 0.000 0.439 162 T N -1.676 112.780 114.554 -0.163 0.000 2.781 162 T HA -0.070 4.256 4.350 -0.041 0.000 0.252 162 T C 1.521 175.889 174.700 -0.554 0.000 1.039 162 T CA 1.247 63.057 62.100 -0.483 0.000 1.147 162 T CB -0.200 68.300 68.868 -0.613 0.000 0.865 162 T HN 0.164 nan 8.240 nan 0.000 0.423 163 Y N 1.152 121.422 120.300 -0.049 0.000 2.479 163 Y HA 0.303 4.855 4.550 0.002 0.000 0.283 163 Y C 2.345 178.226 175.900 -0.032 0.000 1.109 163 Y CA 0.038 58.114 58.100 -0.041 0.000 1.239 163 Y CB 0.110 38.559 38.460 -0.019 0.000 1.108 163 Y HN 0.217 nan 8.280 nan 0.000 0.548 164 E N -0.431 119.831 120.200 0.102 0.000 2.478 164 E HA 0.170 4.495 4.350 -0.041 0.000 0.194 164 E C 1.145 177.764 176.600 0.031 0.000 1.045 164 E CA 0.707 57.149 56.400 0.070 0.000 0.868 164 E CB 0.280 30.021 29.700 0.069 0.000 0.885 164 E HN 0.512 nan 8.360 nan 0.000 0.505 165 G N 1.582 110.382 108.800 0.001 0.000 2.131 165 G HA2 -0.225 3.711 3.960 -0.041 0.000 0.201 165 G HA3 -0.225 3.711 3.960 -0.041 0.000 0.201 165 G C 0.199 175.098 174.900 -0.002 0.000 1.000 165 G CA -0.010 45.081 45.100 -0.014 0.000 0.680 165 G HN 0.414 nan 8.290 nan 0.000 0.514 166 A N 0.008 122.836 122.820 0.014 0.000 2.320 166 A HA 0.630 4.926 4.320 -0.041 0.000 0.287 166 A C 1.042 178.665 177.584 0.066 0.000 1.181 166 A CA 0.367 52.431 52.037 0.045 0.000 0.831 166 A CB 0.478 19.515 19.000 0.060 0.000 1.102 166 A HN 0.114 nan 8.150 nan 0.000 0.513 167 D N 0.296 120.746 120.400 0.082 0.000 2.277 167 D HA 0.144 4.760 4.640 -0.041 0.000 0.208 167 D C 0.062 176.466 176.300 0.173 0.000 0.962 167 D CA 1.301 55.370 54.000 0.114 0.000 0.865 167 D CB 0.093 40.969 40.800 0.127 0.000 0.939 167 D HN 0.443 nan 8.370 nan 0.000 0.510 168 L N -1.241 120.088 121.223 0.176 0.000 2.789 168 L HA 0.541 4.856 4.340 -0.041 0.000 0.258 168 L C -2.245 174.736 176.870 0.186 0.000 0.966 168 L CA -0.740 54.230 54.840 0.217 0.000 0.916 168 L CB 1.553 43.711 42.059 0.165 0.000 1.475 168 L HN -0.197 nan 8.230 nan 0.000 0.418 169 A N 4.282 127.216 122.820 0.191 0.000 2.374 169 A HA 0.854 5.150 4.320 -0.041 0.000 0.305 169 A C -1.230 176.424 177.584 0.117 0.000 1.053 169 A CA -0.325 51.788 52.037 0.127 0.000 0.726 169 A CB 1.042 20.081 19.000 0.065 0.000 1.229 169 A HN 0.623 nan 8.150 nan 0.000 0.431 170 I N 3.058 123.696 120.570 0.113 0.000 2.359 170 I HA 0.472 4.617 4.170 -0.041 0.000 0.284 170 I C 0.148 176.248 176.117 -0.028 0.000 1.018 170 I CA -0.305 61.057 61.300 0.103 0.000 1.173 170 I CB 0.748 38.876 38.000 0.213 0.000 1.326 170 I HN 0.919 nan 8.210 nan 0.000 0.462 171 C N 3.223 122.345 119.300 -0.297 0.000 3.213 171 C HA 0.582 5.018 4.460 -0.041 0.000 0.378 171 C C -0.638 173.831 174.990 -0.867 0.000 2.095 171 C CA -1.140 57.478 59.018 -0.666 0.000 1.161 171 C CB 2.051 29.620 27.740 -0.286 0.000 2.466 171 C HN 0.806 nan 8.230 nan 0.000 0.426 172 R N 1.584 121.776 120.500 -0.514 0.000 2.272 172 R HA 0.508 4.824 4.340 -0.041 0.000 0.323 172 R C -2.773 173.525 176.300 -0.003 0.000 1.002 172 R CA -1.104 54.879 56.100 -0.194 0.000 0.900 172 R CB 0.779 31.023 30.300 -0.092 0.000 1.151 172 R HN 0.602 nan 8.270 nan 0.000 0.507 173 P HA 0.010 nan 4.420 nan 0.000 0.264 173 P C 0.373 177.679 177.300 0.010 0.000 1.193 173 P CA 0.137 63.253 63.100 0.027 0.000 0.763 173 P CB 0.983 32.673 31.700 -0.016 0.000 0.810 174 T N 0.115 114.685 114.554 0.026 0.000 3.215 174 T HA 0.342 4.668 4.350 -0.041 0.000 0.254 174 T C 0.810 175.498 174.700 -0.019 0.000 1.149 174 T CA 0.166 62.250 62.100 -0.026 0.000 1.042 174 T CB -0.602 68.243 68.868 -0.038 0.000 0.966 174 T HN 0.600 nan 8.240 nan 0.000 0.534 175 G N 0.817 109.609 108.800 -0.013 0.000 2.441 175 G HA2 0.496 4.431 3.960 -0.041 0.000 0.294 175 G HA3 0.496 4.431 3.960 -0.041 0.000 0.294 175 G C -3.142 171.744 174.900 -0.024 0.000 1.393 175 G CA -1.289 43.800 45.100 -0.018 0.000 0.796 175 G HN -0.001 nan 8.290 nan 0.000 0.494 176 P HA 0.137 nan 4.420 nan 0.000 0.263 176 P C 0.981 178.252 177.300 -0.048 0.000 1.168 176 P CA 0.124 63.201 63.100 -0.039 0.000 0.759 176 P CB 1.269 32.948 31.700 -0.036 0.000 0.782 177 V N 1.387 121.258 119.914 -0.070 0.000 3.431 177 V HA 0.079 4.175 4.120 -0.041 0.000 0.253 177 V C 0.325 176.350 176.094 -0.114 0.000 1.184 177 V CA 0.416 62.662 62.300 -0.090 0.000 1.104 177 V CB -0.761 30.994 31.823 -0.113 0.000 0.799 177 V HN 0.378 nan 8.190 nan 0.000 0.462 178 E N 3.016 123.148 120.200 -0.114 0.000 2.708 178 E HA 0.044 4.370 4.350 -0.041 0.000 0.260 178 E C -1.827 174.714 176.600 -0.097 0.000 0.937 178 E CA 0.082 56.412 56.400 -0.117 0.000 0.953 178 E CB 0.069 29.715 29.700 -0.091 0.000 0.915 178 E HN 0.513 nan 8.360 nan 0.000 0.487 179 P HA 0.085 nan 4.420 nan 0.000 0.253 179 P C -0.748 176.406 177.300 -0.244 0.000 1.508 179 P CA 0.089 63.092 63.100 -0.162 0.000 0.883 179 P CB 0.208 31.818 31.700 -0.151 0.000 1.519 180 L N 0.603 121.681 121.223 -0.241 0.000 2.326 180 L HA 0.298 4.614 4.340 -0.041 0.000 0.278 180 L C 1.031 177.627 176.870 -0.456 0.000 1.092 180 L CA -0.706 53.938 54.840 -0.328 0.000 0.810 180 L CB 0.866 42.785 42.059 -0.234 0.000 1.153 180 L HN -0.128 nan 8.230 nan 0.000 0.439 181 R N 2.281 122.342 120.500 -0.732 0.000 2.340 181 R HA 0.357 4.672 4.340 -0.041 0.000 0.300 181 R C -0.203 175.214 176.300 -1.472 0.000 1.069 181 R CA -0.139 55.348 56.100 -1.022 0.000 0.984 181 R CB 1.314 30.973 30.300 -1.070 0.000 1.003 181 R HN 0.768 nan 8.270 nan 0.000 0.459 182 S N 1.211 116.381 115.700 -0.883 0.000 2.564 182 S HA 0.474 4.920 4.470 -0.041 0.000 0.274 182 S C -1.072 173.441 174.600 -0.145 0.000 1.124 182 S CA -1.004 56.880 58.200 -0.528 0.000 0.869 182 S CB 2.655 65.694 63.200 -0.269 0.000 1.105 182 S HN 0.679 nan 8.310 nan 0.000 0.472 183 E N 2.294 122.559 120.200 0.108 0.000 2.304 183 E HA 0.493 4.819 4.350 -0.041 0.000 0.277 183 E C -1.133 175.544 176.600 0.128 0.000 0.898 183 E CA -1.027 55.463 56.400 0.151 0.000 0.764 183 E CB 1.261 31.118 29.700 0.262 0.000 1.216 183 E HN 0.715 nan 8.360 nan 0.000 0.419 184 I N 4.415 125.037 120.570 0.086 0.000 2.710 184 I HA -0.084 4.062 4.170 -0.041 0.000 0.286 184 I C 1.117 177.291 176.117 0.095 0.000 1.181 184 I CA 0.112 61.464 61.300 0.086 0.000 1.430 184 I CB 0.457 38.495 38.000 0.063 0.000 1.367 184 I HN 0.704 nan 8.210 nan 0.000 0.577 185 L N 4.952 126.246 121.223 0.118 0.000 2.200 185 L HA 0.328 4.643 4.340 -0.041 0.000 0.200 185 L C 1.068 177.979 176.870 0.068 0.000 1.072 185 L CA 0.602 55.504 54.840 0.103 0.000 0.787 185 L CB -0.167 41.984 42.059 0.154 0.000 0.957 185 L HN 0.899 nan 8.230 nan 0.000 0.459 186 G N -0.706 108.143 108.800 0.082 0.000 2.323 186 G HA2 0.180 4.116 3.960 -0.041 0.000 0.291 186 G HA3 0.180 4.116 3.960 -0.041 0.000 0.291 186 G C -1.345 173.564 174.900 0.015 0.000 1.278 186 G CA -0.803 44.315 45.100 0.030 0.000 0.860 186 G HN -0.085 nan 8.290 nan 0.000 0.504 187 R N 0.624 121.091 120.500 -0.055 0.000 3.050 187 R HA 0.506 4.822 4.340 -0.041 0.000 0.275 187 R C 0.184 176.325 176.300 -0.265 0.000 1.373 187 R CA -0.317 55.704 56.100 -0.131 0.000 1.612 187 R CB 0.450 30.684 30.300 -0.109 0.000 1.218 187 R HN 0.505 nan 8.270 nan 0.000 0.621 188 V N 1.655 121.329 119.914 -0.401 0.000 2.625 188 V HA 0.096 4.191 4.120 -0.041 0.000 0.305 188 V C 1.153 176.691 176.094 -0.928 0.000 1.055 188 V CA 0.345 62.232 62.300 -0.688 0.000 1.209 188 V CB 0.389 31.612 31.823 -1.000 0.000 0.877 188 V HN 0.695 nan 8.190 nan 0.000 0.489 189 G N 3.081 111.575 108.800 -0.510 0.000 2.644 189 G HA2 0.650 4.585 3.960 -0.041 0.000 0.307 189 G HA3 0.650 4.585 3.960 -0.041 0.000 0.307 189 G C -1.249 173.562 174.900 -0.148 0.000 1.250 189 G CA -0.758 44.158 45.100 -0.307 0.000 0.996 189 G HN 0.616 nan 8.290 nan 0.000 0.489 190 V N 0.304 120.222 119.914 0.007 0.000 2.495 190 V HA 0.622 4.717 4.120 -0.041 0.000 0.298 190 V C -0.807 175.214 176.094 -0.121 0.000 1.031 190 V CA -0.559 61.720 62.300 -0.034 0.000 0.871 190 V CB 1.505 33.312 31.823 -0.026 0.000 0.988 190 V HN 0.543 nan 8.190 nan 0.000 0.432 191 L N 4.365 125.510 121.223 -0.131 0.000 2.309 191 L HA 0.715 5.031 4.340 -0.041 0.000 0.261 191 L C -0.212 176.589 176.870 -0.115 0.000 1.021 191 L CA 0.025 54.765 54.840 -0.167 0.000 0.823 191 L CB 2.064 43.960 42.059 -0.273 0.000 1.366 191 L HN 0.722 nan 8.230 nan 0.000 0.423 192 C N 1.234 120.476 119.300 -0.097 0.000 2.354 192 C HA 0.810 5.245 4.460 -0.041 0.000 0.381 192 C C -0.826 174.121 174.990 -0.072 0.000 1.240 192 C CA -0.768 58.228 59.018 -0.036 0.000 2.089 192 C CB 1.423 29.181 27.740 0.030 0.000 2.234 192 C HN 0.523 nan 8.230 nan 0.000 0.544 193 L N 1.741 122.926 121.223 -0.063 0.000 2.676 193 L HA 0.531 4.847 4.340 -0.041 0.000 0.262 193 L C -0.742 176.078 176.870 -0.083 0.000 0.965 193 L CA 0.181 54.980 54.840 -0.068 0.000 0.920 193 L CB 0.946 42.973 42.059 -0.053 0.000 1.260 193 L HN 0.535 nan 8.230 nan 0.000 0.422 194 L N 0.888 122.051 121.223 -0.100 0.000 2.330 194 L HA 0.630 4.946 4.340 -0.041 0.000 0.271 194 L C 0.666 177.526 176.870 -0.017 0.000 1.013 194 L CA -0.797 53.973 54.840 -0.117 0.000 0.816 194 L CB 2.036 43.933 42.059 -0.271 0.000 1.287 194 L HN 0.591 nan 8.230 nan 0.000 0.435 195 S N 0.706 116.434 115.700 0.045 0.000 2.576 195 S HA 0.079 4.524 4.470 -0.041 0.000 0.276 195 S C 1.053 175.693 174.600 0.067 0.000 1.339 195 S CA -0.416 57.819 58.200 0.059 0.000 1.039 195 S CB 0.730 63.970 63.200 0.067 0.000 0.902 195 S HN 0.578 nan 8.310 nan 0.000 0.516 196 K N 2.424 122.854 120.400 0.050 0.000 2.442 196 K HA -0.100 4.196 4.320 -0.041 0.000 0.199 196 K C 0.724 177.355 176.600 0.051 0.000 1.044 196 K CA 1.265 57.579 56.287 0.044 0.000 0.941 196 K CB -0.147 32.375 32.500 0.036 0.000 0.759 196 K HN 0.674 nan 8.250 nan 0.000 0.472 197 Q N -0.656 119.179 119.800 0.057 0.000 2.175 197 Q HA 0.075 4.391 4.340 -0.041 0.000 0.225 197 Q C -0.242 175.789 176.000 0.051 0.000 0.837 197 Q CA -0.130 55.699 55.803 0.044 0.000 1.032 197 Q CB 0.536 29.288 28.738 0.023 0.000 1.137 197 Q HN 0.157 nan 8.270 nan 0.000 0.483 198 H N 1.058 120.118 119.070 -0.018 0.000 2.683 198 H HA 0.090 4.622 4.556 -0.041 0.000 0.339 198 H C -1.712 173.598 175.328 -0.030 0.000 1.081 198 H CA -1.783 54.245 56.048 -0.033 0.000 1.432 198 H CB 1.334 31.055 29.762 -0.069 0.000 1.462 198 H HN -0.060 nan 8.280 nan 0.000 0.557 199 P HA -0.215 nan 4.420 nan 0.000 0.219 199 P C 1.269 178.685 177.300 0.195 0.000 1.161 199 P CA 1.637 64.792 63.100 0.091 0.000 0.909 199 P CB 0.140 31.871 31.700 0.052 0.000 0.793 200 L N -2.298 119.134 121.223 0.347 0.000 2.645 200 L HA 0.187 4.502 4.340 -0.041 0.000 0.235 200 L C 2.134 179.006 176.870 0.003 0.000 1.150 200 L CA 0.137 55.024 54.840 0.079 0.000 0.911 200 L CB -0.884 41.129 42.059 -0.078 0.000 1.077 200 L HN -0.076 nan 8.230 nan 0.000 0.438 201 A N 0.976 123.830 122.820 0.055 0.000 1.940 201 A HA -0.160 4.136 4.320 -0.041 0.000 0.219 201 A C 1.623 179.211 177.584 0.006 0.000 1.176 201 A CA 1.586 53.631 52.037 0.012 0.000 0.631 201 A CB -0.244 18.786 19.000 0.050 0.000 0.814 201 A HN 0.502 nan 8.150 nan 0.000 0.446 202 N N 0.041 118.753 118.700 0.021 0.000 2.328 202 N HA 0.136 4.851 4.740 -0.041 0.000 0.247 202 N C -0.212 175.307 175.510 0.015 0.000 1.165 202 N CA 0.137 53.197 53.050 0.017 0.000 0.873 202 N CB 0.490 38.990 38.487 0.021 0.000 1.125 202 N HN 0.885 nan 8.380 nan 0.000 0.513 203 Q N -1.198 118.608 119.800 0.011 0.000 2.605 203 Q HA 0.508 4.823 4.340 -0.041 0.000 0.296 203 Q C -0.634 175.368 176.000 0.002 0.000 1.056 203 Q CA -0.932 54.878 55.803 0.012 0.000 0.778 203 Q CB 1.549 30.301 28.738 0.023 0.000 1.497 203 Q HN -0.045 nan 8.270 nan 0.000 0.443 207 L N 1.765 123.067 121.223 0.133 0.000 1.997 207 L HA -0.139 4.177 4.340 -0.041 0.000 0.227 207 L C 2.240 179.234 176.870 0.207 0.000 1.087 207 L CA 3.035 57.982 54.840 0.179 0.000 0.797 207 L CB -0.882 41.254 42.059 0.128 0.000 0.902 207 L HN 1.063 nan 8.230 nan 0.000 0.441 208 D N -1.478 119.009 120.400 0.145 0.000 2.271 208 D HA -0.203 4.413 4.640 -0.041 0.000 0.207 208 D C 1.565 177.970 176.300 0.174 0.000 0.983 208 D CA 1.609 55.690 54.000 0.135 0.000 0.878 208 D CB -0.055 40.801 40.800 0.094 0.000 0.920 208 D HN 0.601 nan 8.370 nan 0.000 0.479 209 D N -1.638 118.881 120.400 0.199 0.000 2.110 209 D HA -0.081 4.535 4.640 -0.041 0.000 0.202 209 D C 1.527 178.019 176.300 0.319 0.000 0.975 209 D CA 0.699 54.846 54.000 0.246 0.000 0.839 209 D CB -0.304 40.596 40.800 0.168 0.000 0.996 209 D HN 0.265 nan 8.370 nan 0.000 0.464 210 Y N 1.753 122.143 120.300 0.150 0.000 2.040 210 Y HA -0.199 4.327 4.550 -0.041 0.000 0.275 210 Y C 1.668 177.740 175.900 0.287 0.000 1.171 210 Y CA 1.349 59.556 58.100 0.178 0.000 1.123 210 Y CB -0.152 38.437 38.460 0.215 0.000 0.963 210 Y HN 0.017 nan 8.280 nan 0.000 0.493 211 L N 0.195 121.633 121.223 0.357 0.000 2.645 211 L HA 0.255 4.571 4.340 -0.041 0.000 0.234 211 L C 0.774 177.740 176.870 0.160 0.000 1.165 211 L CA 0.965 55.956 54.840 0.251 0.000 0.944 211 L CB -0.553 41.639 42.059 0.222 0.000 1.149 211 L HN 0.384 nan 8.230 nan 0.000 0.446 212 S N -2.424 113.369 115.700 0.156 0.000 2.663 212 S HA 0.334 4.779 4.470 -0.041 0.000 0.243 212 S C 0.237 174.760 174.600 -0.128 0.000 1.009 212 S CA -0.660 57.556 58.200 0.026 0.000 0.988 212 S CB -0.138 63.062 63.200 0.000 0.000 0.896 212 S HN 0.542 nan 8.310 nan 0.000 0.502 213 H N 1.250 120.293 119.070 -0.045 0.000 2.834 213 H HA 0.495 5.026 4.556 -0.041 0.000 0.369 213 H C -3.044 172.165 175.328 -0.199 0.000 1.174 213 H CA -1.911 54.069 56.048 -0.114 0.000 1.165 213 H CB 1.784 31.485 29.762 -0.102 0.000 1.820 213 H HN 0.143 nan 8.280 nan 0.000 0.558 214 P HA 0.132 nan 4.420 nan 0.000 0.271 214 P C -0.841 176.341 177.300 -0.198 0.000 1.218 214 P CA 0.037 63.111 63.100 -0.044 0.000 0.780 214 P CB 0.632 32.324 31.700 -0.014 0.000 0.901 215 H N -0.028 119.009 119.070 -0.055 0.000 2.489 215 H HA 0.683 5.215 4.556 -0.041 0.000 0.343 215 H C -0.019 175.287 175.328 -0.038 0.000 1.086 215 H CA -0.471 55.530 56.048 -0.079 0.000 1.198 215 H CB 1.492 31.177 29.762 -0.128 0.000 1.490 215 H HN 0.462 nan 8.280 nan 0.000 0.504 219 A N 4.665 127.558 122.820 0.123 0.000 2.799 219 A HA -0.201 4.095 4.320 -0.041 0.000 0.274 219 A C 0.221 177.890 177.584 0.143 0.000 1.393 219 A CA 1.091 53.220 52.037 0.154 0.000 0.909 219 A CB -1.687 17.410 19.000 0.161 0.000 1.012 219 A HN 0.470 nan 8.150 nan 0.000 0.653 220 I N 1.786 122.413 120.570 0.095 0.000 2.342 220 I HA 0.259 4.405 4.170 -0.041 0.000 0.291 220 I C 1.298 177.416 176.117 0.001 0.000 1.010 220 I CA 0.556 61.880 61.300 0.040 0.000 1.308 220 I CB 1.196 39.208 38.000 0.020 0.000 1.400 220 I HN 0.616 nan 8.210 nan 0.000 0.488 221 S N 4.439 120.103 115.700 -0.060 0.000 2.580 221 S HA 0.063 4.508 4.470 -0.041 0.000 0.266 221 S C 0.851 175.346 174.600 -0.174 0.000 1.354 221 S CA -0.486 57.622 58.200 -0.154 0.000 1.008 221 S CB 1.128 64.136 63.200 -0.321 0.000 0.898 221 S HN 0.541 nan 8.310 nan 0.000 0.555 222 D N 1.969 122.254 120.400 -0.191 0.000 2.144 222 D HA -0.028 4.588 4.640 -0.041 0.000 0.199 222 D C 2.101 178.303 176.300 -0.162 0.000 0.984 222 D CA 1.642 55.557 54.000 -0.142 0.000 0.834 222 D CB -0.984 39.745 40.800 -0.118 0.000 0.955 222 D HN 0.802 nan 8.370 nan 0.000 0.465 223 G N 0.456 109.109 108.800 -0.246 0.000 2.432 223 G HA2 -0.162 3.774 3.960 -0.041 0.000 0.219 223 G HA3 -0.162 3.774 3.960 -0.041 0.000 0.219 223 G C 1.810 176.585 174.900 -0.207 0.000 1.135 223 G CA 0.544 45.514 45.100 -0.215 0.000 0.767 223 G HN 0.247 nan 8.290 nan 0.000 0.550 224 V N 0.450 120.193 119.914 -0.284 0.000 2.488 224 V HA -0.024 4.071 4.120 -0.041 0.000 0.246 224 V C 2.702 178.751 176.094 -0.076 0.000 1.046 224 V CA 1.394 63.523 62.300 -0.284 0.000 1.053 224 V CB -0.156 31.342 31.823 -0.543 0.000 0.679 224 V HN 0.165 nan 8.190 nan 0.000 0.458 225 K N 1.130 121.479 120.400 -0.085 0.000 2.059 225 K HA -0.237 4.059 4.320 -0.041 0.000 0.212 225 K C 2.170 178.761 176.600 -0.014 0.000 1.050 225 K CA 2.154 58.416 56.287 -0.041 0.000 0.927 225 K CB -0.606 31.864 32.500 -0.050 0.000 0.714 225 K HN 0.459 nan 8.250 nan 0.000 0.447 226 A N 0.681 123.486 122.820 -0.025 0.000 1.968 226 A HA -0.106 4.190 4.320 -0.041 0.000 0.217 226 A C 2.125 179.737 177.584 0.046 0.000 1.169 226 A CA 0.851 52.885 52.037 -0.006 0.000 0.638 226 A CB -0.320 18.663 19.000 -0.029 0.000 0.812 226 A HN 0.215 nan 8.150 nan 0.000 0.446 227 L N 0.091 121.367 121.223 0.088 0.000 2.012 227 L HA -0.179 4.137 4.340 -0.041 0.000 0.210 227 L C 2.413 179.525 176.870 0.404 0.000 1.073 227 L CA 1.670 56.648 54.840 0.229 0.000 0.748 227 L CB -0.872 41.372 42.059 0.308 0.000 0.891 227 L HN 0.417 nan 8.230 nan 0.000 0.431 228 I N -1.344 119.413 120.570 0.312 0.000 2.286 228 I HA -0.228 3.918 4.170 -0.041 0.000 0.245 228 I C 2.364 178.510 176.117 0.049 0.000 1.104 228 I CA 0.729 62.119 61.300 0.150 0.000 1.397 228 I CB -0.202 37.744 38.000 -0.090 0.000 1.072 228 I HN 0.228 nan 8.210 nan 0.000 0.417 229 E N 0.752 120.963 120.200 0.019 0.000 2.110 229 E HA -0.286 4.039 4.350 -0.041 0.000 0.193 229 E C 2.030 178.618 176.600 -0.020 0.000 0.988 229 E CA 1.189 57.572 56.400 -0.030 0.000 0.804 229 E CB -0.011 29.675 29.700 -0.023 0.000 0.745 229 E HN 0.297 nan 8.360 nan 0.000 0.458 230 Q N -0.346 119.473 119.800 0.032 0.000 2.187 230 Q HA 0.075 4.391 4.340 -0.041 0.000 0.199 230 Q C 1.797 177.823 176.000 0.043 0.000 0.957 230 Q CA 1.543 57.366 55.803 0.033 0.000 0.857 230 Q CB -0.335 28.434 28.738 0.051 0.000 0.929 230 Q HN 0.239 nan 8.270 nan 0.000 0.453 231 A N -0.377 122.509 122.820 0.111 0.000 2.015 231 A HA -0.017 4.279 4.320 -0.041 0.000 0.219 231 A C 1.375 178.907 177.584 -0.087 0.000 1.163 231 A CA 0.961 53.087 52.037 0.149 0.000 0.646 231 A CB -0.157 19.155 19.000 0.521 0.000 0.806 231 A HN 0.379 nan 8.150 nan 0.000 0.448 232 L N -0.805 120.289 121.223 -0.216 0.000 2.928 232 L HA 0.393 4.708 4.340 -0.041 0.000 0.246 232 L C 1.188 177.956 176.870 -0.169 0.000 1.239 232 L CA 0.135 54.765 54.840 -0.350 0.000 1.035 232 L CB -0.051 41.716 42.059 -0.486 0.000 1.360 232 L HN 0.310 nan 8.230 nan 0.000 0.529 233 I N -0.439 120.075 120.570 -0.095 0.000 2.546 233 I HA -0.147 3.998 4.170 -0.041 0.000 0.255 233 I C 1.202 177.289 176.117 -0.050 0.000 1.163 233 I CA 1.346 62.611 61.300 -0.058 0.000 1.457 233 I CB 0.104 38.086 38.000 -0.029 0.000 1.092 233 I HN 0.237 nan 8.210 nan 0.000 0.434 234 D N 0.418 120.787 120.400 -0.052 0.000 2.363 234 D HA 0.073 4.689 4.640 -0.041 0.000 0.214 234 D C 0.247 176.524 176.300 -0.037 0.000 1.093 234 D CA 0.232 54.211 54.000 -0.035 0.000 0.837 234 D CB 0.272 41.059 40.800 -0.023 0.000 0.948 234 D HN 0.246 nan 8.370 nan 0.000 0.507 235 K N 1.184 121.550 120.400 -0.056 0.000 2.139 235 K HA 0.495 4.791 4.320 -0.041 0.000 0.243 235 K C -2.208 174.370 176.600 -0.036 0.000 0.983 235 K CA -1.799 54.460 56.287 -0.047 0.000 0.890 235 K CB 0.144 32.600 32.500 -0.074 0.000 1.090 235 K HN -0.195 nan 8.250 nan 0.000 0.445 236 P HA -0.027 nan 4.420 nan 0.000 0.270 236 P C -0.582 176.702 177.300 -0.025 0.000 1.221 236 P CA -0.130 62.961 63.100 -0.014 0.000 0.788 236 P CB 0.394 32.095 31.700 0.002 0.000 0.904 237 Q N 1.294 121.080 119.800 -0.024 0.000 2.296 237 Q HA 0.078 4.394 4.340 -0.041 0.000 0.263 237 Q C 0.428 176.410 176.000 -0.030 0.000 1.026 237 Q CA -0.413 55.369 55.803 -0.035 0.000 0.912 237 Q CB 0.411 29.132 28.738 -0.028 0.000 1.198 237 Q HN 0.300 nan 8.270 nan 0.000 0.407 238 R N 3.013 123.475 120.500 -0.063 0.000 2.582 238 R HA 0.262 4.578 4.340 -0.041 0.000 0.271 238 R C -0.380 175.906 176.300 -0.024 0.000 1.078 238 R CA -0.538 55.532 56.100 -0.050 0.000 1.127 238 R CB 0.924 31.071 30.300 -0.255 0.000 1.038 238 R HN 0.377 nan 8.270 nan 0.000 0.500 242 L N 1.106 122.349 121.223 0.032 0.000 2.513 242 L HA 0.805 5.121 4.340 -0.041 0.000 0.261 242 L C -0.936 175.958 176.870 0.040 0.000 0.945 242 L CA -0.355 54.502 54.840 0.029 0.000 0.848 242 L CB 1.920 43.990 42.059 0.018 0.000 1.334 242 L HN 0.250 nan 8.230 nan 0.000 0.407 243 R N 3.787 124.315 120.500 0.046 0.000 2.521 243 R HA 0.920 5.236 4.340 -0.041 0.000 0.295 243 R C -1.637 174.718 176.300 0.091 0.000 1.183 243 R CA 0.301 56.439 56.100 0.063 0.000 0.957 243 R CB 1.281 31.616 30.300 0.059 0.000 1.171 243 R HN 0.904 nan 8.270 nan 0.000 0.494 244 A N 2.577 125.452 122.820 0.091 0.000 2.414 244 A HA 0.557 4.853 4.320 -0.041 0.000 0.278 244 A C -0.780 176.913 177.584 0.182 0.000 1.228 244 A CA -0.520 51.575 52.037 0.096 0.000 0.857 244 A CB 0.566 19.560 19.000 -0.010 0.000 1.389 244 A HN 0.854 nan 8.150 nan 0.000 0.452 245 Y N -2.987 117.368 120.300 0.091 0.000 2.435 245 Y HA 0.440 4.967 4.550 -0.039 0.000 0.270 245 Y C 0.494 176.374 175.900 -0.034 0.000 1.093 245 Y CA -0.361 57.765 58.100 0.044 0.000 1.226 245 Y CB -0.021 38.465 38.460 0.044 0.000 1.289 245 Y HN 0.539 nan 8.280 nan 0.000 0.529 246 H N 2.646 121.556 119.070 -0.267 0.000 2.502 246 H HA 0.382 4.913 4.556 -0.041 0.000 0.338 246 H C 0.802 176.057 175.328 -0.122 0.000 1.155 246 H CA -0.062 55.901 56.048 -0.141 0.000 1.237 246 H CB 2.993 32.635 29.762 -0.201 0.000 1.534 246 H HN 0.329 nan 8.280 nan 0.000 0.523 247 L N -0.964 120.272 121.223 0.023 0.000 2.585 247 L HA 0.200 4.515 4.340 -0.041 0.000 0.226 247 L C 0.938 177.749 176.870 -0.098 0.000 1.113 247 L CA 0.264 55.075 54.840 -0.048 0.000 0.876 247 L CB -0.077 41.937 42.059 -0.075 0.000 1.072 247 L HN 0.476 nan 8.230 nan 0.000 0.468 248 E N 1.704 121.862 120.200 -0.070 0.000 2.396 248 E HA -0.178 4.147 4.350 -0.041 0.000 0.200 248 E C 2.039 178.589 176.600 -0.084 0.000 1.023 248 E CA 1.142 57.488 56.400 -0.090 0.000 0.857 248 E CB 0.023 29.694 29.700 -0.049 0.000 0.775 248 E HN 0.774 nan 8.360 nan 0.000 0.525 249 A N 1.436 124.211 122.820 -0.076 0.000 1.911 249 A HA 0.219 4.514 4.320 -0.041 0.000 0.212 249 A C 2.401 179.952 177.584 -0.054 0.000 1.189 249 A CA 0.918 52.916 52.037 -0.064 0.000 0.639 249 A CB -0.244 18.715 19.000 -0.067 0.000 0.839 249 A HN 0.261 nan 8.150 nan 0.000 0.449 250 A N 0.308 123.093 122.820 -0.058 0.000 1.877 250 A HA -0.038 4.258 4.320 -0.041 0.000 0.216 250 A C 2.115 179.656 177.584 -0.071 0.000 1.186 250 A CA 1.414 53.419 52.037 -0.053 0.000 0.620 250 A CB -0.756 18.215 19.000 -0.050 0.000 0.822 250 A HN 0.456 nan 8.150 nan 0.000 0.443 251 L N -0.572 120.580 121.223 -0.118 0.000 2.010 251 L HA -0.347 3.969 4.340 -0.041 0.000 0.219 251 L C 3.092 179.922 176.870 -0.066 0.000 1.077 251 L CA 1.549 56.310 54.840 -0.132 0.000 0.773 251 L CB -0.899 41.029 42.059 -0.218 0.000 0.892 251 L HN 0.465 nan 8.230 nan 0.000 0.436 252 A N 0.450 123.238 122.820 -0.054 0.000 1.971 252 A HA -0.250 4.046 4.320 -0.041 0.000 0.222 252 A C 2.044 179.615 177.584 -0.022 0.000 1.182 252 A CA 2.547 54.565 52.037 -0.031 0.000 0.649 252 A CB -0.834 18.148 19.000 -0.031 0.000 0.818 252 A HN 0.728 nan 8.150 nan 0.000 0.458 253 I N -4.652 115.903 120.570 -0.024 0.000 4.154 253 I HA 0.295 4.440 4.170 -0.041 0.000 0.334 253 I C 1.491 177.602 176.117 -0.011 0.000 1.371 253 I CA 0.216 61.507 61.300 -0.015 0.000 1.110 253 I CB 0.563 38.555 38.000 -0.013 0.000 1.085 253 I HN -0.059 nan 8.210 nan 0.000 0.398 254 V N 2.310 122.214 119.914 -0.017 0.000 2.688 254 V HA -0.263 3.833 4.120 -0.041 0.000 0.256 254 V C 1.534 177.635 176.094 0.012 0.000 1.084 254 V CA 2.790 65.086 62.300 -0.007 0.000 1.103 254 V CB -0.417 31.391 31.823 -0.025 0.000 0.688 254 V HN 0.572 nan 8.190 nan 0.000 0.480 255 D N -0.280 120.125 120.400 0.007 0.000 2.429 255 D HA 0.023 4.638 4.640 -0.041 0.000 0.242 255 D C 1.330 177.629 176.300 -0.002 0.000 1.076 255 D CA 1.378 55.383 54.000 0.010 0.000 0.955 255 D CB -0.522 40.285 40.800 0.012 0.000 1.076 255 D HN 0.557 nan 8.370 nan 0.000 0.448 256 T N 0.399 114.950 114.554 -0.005 0.000 4.280 256 T HA 0.364 4.690 4.350 -0.041 0.000 0.245 256 T C 0.018 174.710 174.700 -0.014 0.000 1.100 256 T CA -0.334 61.759 62.100 -0.011 0.000 1.137 256 T CB -0.391 68.472 68.868 -0.008 0.000 1.296 256 T HN 0.095 nan 8.240 nan 0.000 0.998 257 L N 3.279 124.489 121.223 -0.020 0.000 5.624 257 L HA 0.186 4.502 4.340 -0.041 0.000 0.236 257 L C -2.794 174.066 176.870 -0.018 0.000 1.222 257 L CA -1.109 53.718 54.840 -0.021 0.000 0.818 257 L CB 0.342 42.393 42.059 -0.013 0.000 1.495 257 L HN 0.228 nan 8.230 nan 0.000 0.292 258 P HA 0.154 nan 4.420 nan 0.000 0.251 258 P C 0.488 177.836 177.300 0.079 0.000 1.624 258 P CA 0.320 63.366 63.100 -0.091 0.000 0.907 258 P CB -0.624 31.003 31.700 -0.122 0.000 1.867 259 I N -3.097 117.522 120.570 0.081 0.000 2.581 259 I HA 0.321 4.466 4.170 -0.041 0.000 0.288 259 I C 0.160 176.285 176.117 0.013 0.000 1.047 259 I CA -0.753 60.566 61.300 0.031 0.000 1.374 259 I CB 0.673 38.669 38.000 -0.007 0.000 1.423 259 I HN -0.209 nan 8.210 nan 0.000 0.549 260 I N 5.724 126.196 120.570 -0.164 0.000 2.321 260 I HA 0.303 4.448 4.170 -0.041 0.000 0.291 260 I C -0.484 175.567 176.117 -0.110 0.000 0.998 260 I CA -0.462 60.708 61.300 -0.217 0.000 1.227 260 I CB 1.420 39.201 38.000 -0.364 0.000 1.368 260 I HN 0.459 nan 8.210 nan 0.000 0.466 261 I N 5.932 126.472 120.570 -0.049 0.000 2.312 261 I HA 0.176 4.321 4.170 -0.041 0.000 0.291 261 I C 0.382 176.519 176.117 0.033 0.000 1.031 261 I CA 0.284 61.581 61.300 -0.005 0.000 1.293 261 I CB 1.152 39.137 38.000 -0.024 0.000 1.403 261 I HN 0.484 nan 8.210 nan 0.000 0.484 262 T N 6.703 121.304 114.554 0.079 0.000 2.806 262 T HA 0.683 5.009 4.350 -0.041 0.000 0.290 262 T C -0.196 174.529 174.700 0.042 0.000 0.966 262 T CA -0.490 61.661 62.100 0.084 0.000 1.060 262 T CB 0.927 69.878 68.868 0.140 0.000 0.927 262 T HN 0.456 nan 8.240 nan 0.000 0.485 263 V N 1.172 121.095 119.914 0.015 0.000 3.087 263 V HA 0.653 4.748 4.120 -0.041 0.000 0.306 263 V C -3.187 172.919 176.094 0.018 0.000 1.187 263 V CA -3.347 58.969 62.300 0.027 0.000 0.999 263 V CB 1.688 33.522 31.823 0.018 0.000 1.049 263 V HN 0.443 nan 8.190 nan 0.000 0.431 264 P HA 0.169 nan 4.420 nan 0.000 0.262 264 P C 1.050 178.360 177.300 0.017 0.000 1.182 264 P CA 1.118 64.223 63.100 0.008 0.000 0.761 264 P CB 0.860 32.501 31.700 -0.099 0.000 0.795 265 A N 4.861 127.642 122.820 -0.064 0.000 1.900 265 A HA -0.329 3.967 4.320 -0.041 0.000 0.225 265 A C 1.603 179.142 177.584 -0.074 0.000 1.414 265 A CA 2.818 54.789 52.037 -0.110 0.000 0.702 265 A CB -1.664 17.298 19.000 -0.063 0.000 0.845 265 A HN 0.564 nan 8.150 nan 0.000 0.478 266 D N -1.048 119.431 120.400 0.131 0.000 2.269 266 D HA 0.012 4.627 4.640 -0.041 0.000 0.208 266 D C 1.595 177.959 176.300 0.106 0.000 0.963 266 D CA 0.822 54.927 54.000 0.175 0.000 0.864 266 D CB -0.262 40.626 40.800 0.145 0.000 0.936 266 D HN 0.366 nan 8.370 nan 0.000 0.505 267 L N 0.881 122.171 121.223 0.112 0.000 2.072 267 L HA 0.142 4.458 4.340 -0.041 0.000 0.205 267 L C 2.110 178.990 176.870 0.017 0.000 1.079 267 L CA 1.171 56.046 54.840 0.058 0.000 0.752 267 L CB -0.962 41.163 42.059 0.111 0.000 0.906 267 L HN 0.015 nan 8.230 nan 0.000 0.436 268 A N -0.855 121.925 122.820 -0.067 0.000 1.903 268 A HA -0.305 3.990 4.320 -0.041 0.000 0.219 268 A C 2.119 179.624 177.584 -0.131 0.000 1.191 268 A CA 2.450 54.386 52.037 -0.169 0.000 0.638 268 A CB -1.185 17.604 19.000 -0.352 0.000 0.823 268 A HN 0.558 nan 8.150 nan 0.000 0.451 269 Y N -1.235 119.084 120.300 0.032 0.000 2.395 269 Y HA 0.020 4.546 4.550 -0.041 0.000 0.293 269 Y C 2.218 178.138 175.900 0.033 0.000 1.123 269 Y CA 0.436 58.551 58.100 0.025 0.000 1.227 269 Y CB -0.336 38.131 38.460 0.012 0.000 1.012 269 Y HN 0.213 nan 8.280 nan 0.000 0.552 270 L N -1.031 120.295 121.223 0.170 0.000 2.109 270 L HA -0.098 4.218 4.340 -0.041 0.000 0.207 270 L C 1.906 178.852 176.870 0.126 0.000 1.086 270 L CA 1.411 56.322 54.840 0.119 0.000 0.760 270 L CB -0.590 41.515 42.059 0.077 0.000 0.910 270 L HN 0.132 nan 8.230 nan 0.000 0.437 271 V N -0.878 119.125 119.914 0.147 0.000 2.627 271 V HA 0.062 4.158 4.120 -0.041 0.000 0.239 271 V C 2.662 178.910 176.094 0.257 0.000 1.077 271 V CA 0.991 63.441 62.300 0.251 0.000 1.103 271 V CB 0.107 32.049 31.823 0.198 0.000 0.802 271 V HN 0.415 nan 8.190 nan 0.000 0.482 272 A N -0.361 122.547 122.820 0.146 0.000 1.903 272 A HA -0.328 3.968 4.320 -0.041 0.000 0.219 272 A C 2.140 179.797 177.584 0.122 0.000 1.191 272 A CA 2.256 54.364 52.037 0.119 0.000 0.638 272 A CB -0.676 18.365 19.000 0.069 0.000 0.823 272 A HN 0.521 nan 8.150 nan 0.000 0.451 273 E N -0.715 119.556 120.200 0.119 0.000 2.333 273 E HA -0.227 4.099 4.350 -0.041 0.000 0.200 273 E C 1.848 178.470 176.600 0.037 0.000 1.010 273 E CA 1.525 57.974 56.400 0.081 0.000 0.841 273 E CB -0.040 29.710 29.700 0.083 0.000 0.757 273 E HN 0.747 nan 8.360 nan 0.000 0.508 274 R N -1.838 118.682 120.500 0.033 0.000 2.612 274 R HA 0.034 4.350 4.340 -0.041 0.000 0.260 274 R C 0.326 176.496 176.300 -0.217 0.000 0.943 274 R CA -0.072 55.966 56.100 -0.103 0.000 1.036 274 R CB 0.410 30.608 30.300 -0.169 0.000 1.520 274 R HN -0.020 nan 8.270 nan 0.000 0.563 275 Y N 1.524 121.831 120.300 0.012 0.000 2.720 275 Y HA 0.271 4.796 4.550 -0.041 0.000 0.277 275 Y C -0.632 175.274 175.900 0.010 0.000 1.144 275 Y CA -0.792 57.313 58.100 0.009 0.000 1.221 275 Y CB 0.364 38.829 38.460 0.008 0.000 1.163 275 Y HN 0.102 nan 8.280 nan 0.000 0.537 276 D N 2.630 123.093 120.400 0.104 0.000 5.104 276 D HA -0.170 4.445 4.640 -0.041 0.000 0.182 276 D C -0.300 176.051 176.300 0.086 0.000 1.249 276 D CA 0.693 54.740 54.000 0.079 0.000 0.763 276 D CB -0.274 40.554 40.800 0.047 0.000 1.161 276 D HN 0.272 nan 8.370 nan 0.000 0.615 277 L N -0.599 120.679 121.223 0.092 0.000 2.211 277 L HA 0.841 5.157 4.340 -0.041 0.000 0.259 277 L C 0.150 177.044 176.870 0.040 0.000 1.031 277 L CA -0.980 53.894 54.840 0.056 0.000 0.877 277 L CB 0.442 42.526 42.059 0.042 0.000 1.457 277 L HN -0.020 nan 8.230 nan 0.000 0.466 278 V N -1.966 117.955 119.914 0.011 0.000 3.046 278 V HA 0.766 4.862 4.120 -0.041 0.000 0.316 278 V C -0.319 175.761 176.094 -0.024 0.000 1.104 278 V CA -0.734 61.568 62.300 0.004 0.000 1.006 278 V CB 1.790 33.613 31.823 -0.000 0.000 1.058 278 V HN 0.522 nan 8.190 nan 0.000 0.440 279 V N 2.531 122.435 119.914 -0.015 0.000 2.266 279 V HA 0.462 4.557 4.120 -0.041 0.000 0.271 279 V C -0.027 176.041 176.094 -0.043 0.000 1.032 279 V CA -0.577 61.693 62.300 -0.050 0.000 0.806 279 V CB 0.529 32.335 31.823 -0.029 0.000 1.052 279 V HN 0.865 nan 8.190 nan 0.000 0.449 280 K N 4.416 124.776 120.400 -0.066 0.000 2.130 280 K HA 0.559 4.854 4.320 -0.041 0.000 0.268 280 K C -2.691 173.861 176.600 -0.079 0.000 0.983 280 K CA -1.929 54.322 56.287 -0.059 0.000 0.893 280 K CB 2.212 34.672 32.500 -0.065 0.000 1.066 280 K HN 0.244 nan 8.250 nan 0.000 0.450 281 P HA 0.146 nan 4.420 nan 0.000 0.272 281 P C -0.181 177.010 177.300 -0.181 0.000 1.230 281 P CA -0.412 62.618 63.100 -0.117 0.000 0.788 281 P CB 0.479 32.127 31.700 -0.088 0.000 0.949 282 L N 4.100 125.144 121.223 -0.299 0.000 2.534 282 L HA 0.062 4.378 4.340 -0.041 0.000 0.271 282 L C -1.112 175.470 176.870 -0.479 0.000 1.178 282 L CA -1.015 53.496 54.840 -0.548 0.000 0.907 282 L CB 0.075 41.597 42.059 -0.896 0.000 1.164 282 L HN 0.329 nan 8.230 nan 0.000 0.482 283 P HA 0.000 nan 4.420 nan 0.000 0.269 283 P C -0.737 176.600 177.300 0.061 0.000 1.461 283 P CA 0.396 63.438 63.100 -0.096 0.000 0.809 283 P CB -0.488 31.211 31.700 -0.002 0.000 1.503 284 F N -3.239 116.633 119.950 -0.129 0.000 2.715 284 F HA 0.599 5.101 4.527 -0.041 0.000 0.318 284 F C -0.728 175.076 175.800 0.007 0.000 1.141 284 F CA -1.790 56.177 58.000 -0.055 0.000 0.950 284 F CB 0.775 39.739 39.000 -0.060 0.000 1.374 284 F HN -0.440 nan 8.300 nan 0.000 0.477 285 Q N 1.655 121.596 119.800 0.234 0.000 2.349 285 Q HA 0.474 4.790 4.340 -0.041 0.000 0.254 285 Q C -1.711 174.442 176.000 0.254 0.000 0.980 285 Q CA -0.189 55.694 55.803 0.134 0.000 0.924 285 Q CB 1.308 30.108 28.738 0.103 0.000 1.209 285 Q HN 0.558 nan 8.270 nan 0.000 0.445 286 F N 1.130 121.052 119.950 -0.046 0.000 2.569 286 F HA 0.466 4.968 4.527 -0.041 0.000 0.312 286 F C -0.872 174.911 175.800 -0.029 0.000 1.109 286 F CA -0.527 57.476 58.000 0.006 0.000 0.919 286 F CB 1.823 40.757 39.000 -0.110 0.000 1.211 286 F HN 0.259 nan 8.300 nan 0.000 0.446 287 T N 6.383 120.549 114.554 -0.646 0.000 2.829 287 T HA 0.418 4.743 4.350 -0.041 0.000 0.282 287 T C -2.652 171.770 174.700 -0.463 0.000 0.990 287 T CA -1.331 60.530 62.100 -0.399 0.000 1.028 287 T CB 1.255 69.967 68.868 -0.260 0.000 0.951 287 T HN 0.315 nan 8.240 nan 0.000 0.460 288 P HA 0.090 nan 4.420 nan 0.000 0.263 288 P C -0.385 176.780 177.300 -0.225 0.000 1.175 288 P CA -0.092 62.836 63.100 -0.285 0.000 0.761 288 P CB 0.145 31.705 31.700 -0.233 0.000 0.794 289 F N 0.260 120.158 119.950 -0.088 0.000 2.377 289 F HA 0.626 5.129 4.527 -0.040 0.000 0.335 289 F C 0.121 175.928 175.800 0.012 0.000 1.099 289 F CA -0.902 57.070 58.000 -0.046 0.000 1.072 289 F CB 0.507 39.507 39.000 0.001 0.000 1.417 289 F HN 0.068 nan 8.300 nan 0.000 0.495 290 D N -0.303 120.318 120.400 0.367 0.000 2.408 290 D HA 0.210 4.826 4.640 -0.041 0.000 0.243 290 D C -1.314 175.225 176.300 0.398 0.000 1.075 290 D CA -0.135 54.016 54.000 0.252 0.000 0.832 290 D CB 1.544 42.426 40.800 0.136 0.000 1.162 290 D HN 0.368 nan 8.370 nan 0.000 0.515 291 Y N 1.092 121.488 120.300 0.161 0.000 2.316 291 Y HA 0.358 4.884 4.550 -0.039 0.000 0.324 291 Y C 1.024 176.998 175.900 0.123 0.000 1.267 291 Y CA -0.259 57.942 58.100 0.168 0.000 1.311 291 Y CB 1.121 39.688 38.460 0.179 0.000 1.267 291 Y HN 0.317 nan 8.280 nan 0.000 0.516 295 W N 4.584 125.891 121.300 0.013 0.000 3.047 295 W HA 0.638 5.274 4.660 -0.041 0.000 0.341 295 W C -0.843 175.700 176.519 0.040 0.000 1.225 295 W CA -0.883 56.484 57.345 0.038 0.000 1.150 295 W CB 0.704 30.189 29.460 0.042 0.000 1.470 295 W HN 0.577 nan 8.180 nan 0.000 0.578 296 H N 1.484 120.629 119.070 0.126 0.000 2.582 296 H HA 0.325 4.856 4.556 -0.041 0.000 0.345 296 H C 1.237 176.607 175.328 0.070 0.000 1.104 296 H CA 0.824 56.874 56.048 0.004 0.000 1.390 296 H CB 2.197 31.964 29.762 0.009 0.000 1.461 296 H HN 0.809 nan 8.280 nan 0.000 0.551 297 A N 6.054 128.669 122.820 -0.342 0.000 1.909 297 A HA -0.299 3.996 4.320 -0.041 0.000 0.221 297 A C 2.398 180.071 177.584 0.149 0.000 1.223 297 A CA 2.190 54.157 52.037 -0.117 0.000 0.658 297 A CB -0.749 18.107 19.000 -0.240 0.000 0.831 297 A HN 0.912 nan 8.150 nan 0.000 0.462 298 R N -0.414 120.294 120.500 0.347 0.000 2.244 298 R HA -0.209 4.107 4.340 -0.041 0.000 0.252 298 R C 1.334 177.769 176.300 0.225 0.000 1.177 298 R CA 2.144 58.426 56.100 0.302 0.000 1.004 298 R CB -0.958 29.519 30.300 0.294 0.000 0.873 298 R HN 0.530 nan 8.270 nan 0.000 0.469 299 C N 0.446 119.915 119.300 0.281 0.000 2.906 299 C HA 0.171 4.607 4.460 -0.041 0.000 0.274 299 C C 1.966 177.062 174.990 0.176 0.000 1.257 299 C CA -0.205 58.943 59.018 0.217 0.000 1.695 299 C CB 0.150 28.032 27.740 0.238 0.000 1.958 299 C HN 0.575 nan 8.230 nan 0.000 0.619 300 E N 1.254 121.596 120.200 0.236 0.000 2.077 300 E HA -0.186 4.140 4.350 -0.041 0.000 0.193 300 E C 1.749 178.294 176.600 -0.093 0.000 0.989 300 E CA 1.691 58.175 56.400 0.139 0.000 0.800 300 E CB -0.221 29.515 29.700 0.060 0.000 0.746 300 E HN 0.633 nan 8.360 nan 0.000 0.452 301 H N -0.930 118.205 119.070 0.108 0.000 2.652 301 H HA 0.269 4.800 4.556 -0.041 0.000 0.274 301 H C 0.071 175.431 175.328 0.053 0.000 1.021 301 H CA 0.329 56.419 56.048 0.071 0.000 1.187 301 H CB 0.212 30.012 29.762 0.063 0.000 1.505 301 H HN 0.010 nan 8.280 nan 0.000 0.530 302 S N 2.745 118.532 115.700 0.144 0.000 2.555 302 S HA 0.002 4.448 4.470 -0.041 0.000 0.293 302 S C -1.350 173.307 174.600 0.096 0.000 1.248 302 S CA -1.125 57.134 58.200 0.098 0.000 1.096 302 S CB 0.841 64.084 63.200 0.071 0.000 0.881 302 S HN 0.103 nan 8.310 nan 0.000 0.498 303 P HA -0.098 nan 4.420 nan 0.000 0.217 303 P C 1.127 178.505 177.300 0.129 0.000 1.148 303 P CA 1.406 64.561 63.100 0.091 0.000 0.828 303 P CB 0.053 31.783 31.700 0.050 0.000 0.783 304 A N -0.757 122.137 122.820 0.123 0.000 1.898 304 A HA -0.163 4.133 4.320 -0.041 0.000 0.214 304 A C 2.256 180.073 177.584 0.390 0.000 1.183 304 A CA 1.137 53.314 52.037 0.233 0.000 0.622 304 A CB -1.013 18.063 19.000 0.127 0.000 0.824 304 A HN 0.053 nan 8.150 nan 0.000 0.444 305 Q N 0.078 120.014 119.800 0.228 0.000 2.079 305 Q HA -0.154 4.162 4.340 -0.041 0.000 0.200 305 Q C 1.789 177.784 176.000 -0.007 0.000 0.974 305 Q CA 1.650 57.532 55.803 0.132 0.000 0.840 305 Q CB -0.467 28.293 28.738 0.036 0.000 0.898 305 Q HN 0.801 nan 8.270 nan 0.000 0.430 306 E N -0.491 119.713 120.200 0.007 0.000 2.160 306 E HA -0.200 4.125 4.350 -0.041 0.000 0.195 306 E C 1.629 178.228 176.600 -0.001 0.000 0.991 306 E CA 0.913 57.283 56.400 -0.050 0.000 0.810 306 E CB -0.193 29.519 29.700 0.021 0.000 0.742 306 E HN 0.404 nan 8.360 nan 0.000 0.466 307 W N 1.114 122.377 121.300 -0.061 0.000 2.409 307 W HA -0.085 4.550 4.660 -0.042 0.000 0.299 307 W C 1.809 178.264 176.519 -0.107 0.000 1.203 307 W CA 0.785 58.095 57.345 -0.059 0.000 1.298 307 W CB -0.247 29.201 29.460 -0.021 0.000 1.127 307 W HN -0.021 nan 8.180 nan 0.000 0.528 308 L N 1.028 122.198 121.223 -0.089 0.000 2.012 308 L HA -0.251 4.065 4.340 -0.041 0.000 0.210 308 L C 2.608 179.228 176.870 -0.415 0.000 1.073 308 L CA 1.984 56.582 54.840 -0.404 0.000 0.748 308 L CB -0.588 41.347 42.059 -0.206 0.000 0.891 308 L HN 0.033 nan 8.230 nan 0.000 0.431 309 R N -0.525 119.781 120.500 -0.323 0.000 2.081 309 R HA -0.153 4.162 4.340 -0.041 0.000 0.235 309 R C 2.508 178.630 176.300 -0.296 0.000 1.131 309 R CA 1.576 57.477 56.100 -0.331 0.000 0.960 309 R CB -0.453 29.548 30.300 -0.498 0.000 0.856 309 R HN 0.552 nan 8.270 nan 0.000 0.436 310 S N 1.097 116.609 115.700 -0.313 0.000 2.359 310 S HA -0.150 4.295 4.470 -0.041 0.000 0.224 310 S C 2.291 176.710 174.600 -0.301 0.000 1.035 310 S CA 1.671 59.713 58.200 -0.264 0.000 1.018 310 S CB -0.831 62.234 63.200 -0.225 0.000 0.876 310 S HN 0.264 nan 8.310 nan 0.000 0.448 311 V N 0.157 119.777 119.914 -0.491 0.000 2.427 311 V HA -0.001 4.094 4.120 -0.041 0.000 0.248 311 V C 2.390 178.327 176.094 -0.262 0.000 1.051 311 V CA 1.436 63.478 62.300 -0.430 0.000 1.048 311 V CB -1.345 30.067 31.823 -0.684 0.000 0.666 311 V HN 0.404 nan 8.190 nan 0.000 0.456 312 V N 0.313 120.076 119.914 -0.251 0.000 2.407 312 V HA -0.221 3.875 4.120 -0.041 0.000 0.248 312 V C 2.877 178.918 176.094 -0.088 0.000 1.055 312 V CA 2.592 64.814 62.300 -0.129 0.000 1.049 312 V CB -0.975 30.792 31.823 -0.093 0.000 0.662 312 V HN 0.542 nan 8.190 nan 0.000 0.455 313 R N -0.180 120.254 120.500 -0.110 0.000 2.061 313 R HA -0.174 4.142 4.340 -0.041 0.000 0.230 313 R C 2.446 178.710 176.300 -0.060 0.000 1.140 313 R CA 1.901 57.959 56.100 -0.070 0.000 0.940 313 R CB -0.268 29.983 30.300 -0.081 0.000 0.839 313 R HN 0.572 nan 8.270 nan 0.000 0.429 314 E N -0.042 120.112 120.200 -0.077 0.000 2.065 314 E HA -0.230 4.096 4.350 -0.041 0.000 0.201 314 E C 1.948 178.535 176.600 -0.021 0.000 1.016 314 E CA 1.476 57.847 56.400 -0.048 0.000 0.818 314 E CB 0.059 29.723 29.700 -0.060 0.000 0.749 314 E HN 0.299 nan 8.360 nan 0.000 0.453 315 E N -0.043 120.148 120.200 -0.014 0.000 2.110 315 E HA -0.162 4.163 4.350 -0.041 0.000 0.193 315 E C 2.219 178.795 176.600 -0.040 0.000 0.988 315 E CA 0.579 57.013 56.400 0.058 0.000 0.804 315 E CB -0.361 29.398 29.700 0.098 0.000 0.745 315 E HN 0.352 nan 8.360 nan 0.000 0.458 316 C N 0.844 120.100 119.300 -0.073 0.000 2.436 316 C HA -0.135 4.301 4.460 -0.041 0.000 0.277 316 C C 3.191 178.106 174.990 -0.125 0.000 1.241 316 C CA 1.454 60.399 59.018 -0.121 0.000 1.721 316 C CB -1.102 26.610 27.740 -0.047 0.000 2.043 316 C HN 0.565 nan 8.230 nan 0.000 0.472 317 S N 0.807 116.466 115.700 -0.068 0.000 2.370 317 S HA -0.254 4.191 4.470 -0.041 0.000 0.226 317 S C 1.978 176.543 174.600 -0.059 0.000 1.033 317 S CA 1.569 59.737 58.200 -0.053 0.000 1.011 317 S CB -0.653 62.529 63.200 -0.030 0.000 0.852 317 S HN 0.653 nan 8.310 nan 0.000 0.457 318 R N 0.140 120.617 120.500 -0.037 0.000 2.081 318 R HA 0.001 4.316 4.340 -0.041 0.000 0.235 318 R C 2.412 178.671 176.300 -0.069 0.000 1.131 318 R CA 1.487 57.594 56.100 0.011 0.000 0.960 318 R CB -0.541 29.835 30.300 0.126 0.000 0.856 318 R HN 0.482 nan 8.270 nan 0.000 0.436 319 L N 1.329 122.366 121.223 -0.311 0.000 2.046 319 L HA -0.153 4.162 4.340 -0.041 0.000 0.208 319 L C 2.048 178.752 176.870 -0.276 0.000 1.077 319 L CA 1.559 56.047 54.840 -0.588 0.000 0.747 319 L CB -0.235 41.238 42.059 -0.976 0.000 0.896 319 L HN 0.199 nan 8.230 nan 0.000 0.432 320 I N -1.750 118.711 120.570 -0.181 0.000 2.226 320 I HA -0.217 3.929 4.170 -0.041 0.000 0.245 320 I C 2.533 178.603 176.117 -0.077 0.000 1.100 320 I CA 1.246 62.479 61.300 -0.112 0.000 1.374 320 I CB -1.536 36.417 38.000 -0.078 0.000 1.057 320 I HN 0.254 nan 8.210 nan 0.000 0.413 321 A N 1.927 124.712 122.820 -0.059 0.000 1.902 321 A HA -0.241 4.055 4.320 -0.041 0.000 0.217 321 A C 2.551 180.120 177.584 -0.025 0.000 1.181 321 A CA 2.088 54.106 52.037 -0.032 0.000 0.623 321 A CB -0.625 18.366 19.000 -0.015 0.000 0.818 321 A HN 0.494 nan 8.150 nan 0.000 0.443 322 K N -1.021 119.371 120.400 -0.013 0.000 2.057 322 K HA -0.197 4.098 4.320 -0.041 0.000 0.207 322 K C 2.165 178.749 176.600 -0.025 0.000 1.049 322 K CA 1.429 57.722 56.287 0.009 0.000 0.931 322 K CB -0.136 32.414 32.500 0.083 0.000 0.714 322 K HN 0.200 nan 8.250 nan 0.000 0.440 323 R N 0.951 121.419 120.500 -0.054 0.000 2.096 323 R HA 0.075 4.391 4.340 -0.041 0.000 0.235 323 R C 0.924 177.182 176.300 -0.071 0.000 1.127 323 R CA 0.833 56.892 56.100 -0.068 0.000 0.968 323 R CB -0.506 29.749 30.300 -0.076 0.000 0.861 323 R HN 0.232 nan 8.270 nan 0.000 0.440 324 I N 0.000 120.536 120.570 -0.057 0.000 2.984 324 I HA 0.000 4.146 4.170 -0.041 0.000 0.288 324 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 324 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 324 I HN 0.000 nan 8.210 nan 0.000 0.494