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 2qmh_1_H DATA FIRST_RESID 134 DATA SEQUENCE AERRSMHGVL VDIYGLGVLI TGDSGVGKSE TALELVQRGH RLIADDRVDV DATA SEQUENCE YQQDEQTIVG AAPPILSHLL EIRGLGIIDV MNLFGAGAVR EDTTISLIVH DATA SEQUENCE LENWTPDKTF DRLGSGEQTQ LIFDVPVPKI TVPFKVGRNL AIIIEVAAMN DATA SEQUENCE FRAKSMGYDA TKTFEKNLNH LIEHNEET 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 134 A HA 0.000 nan 4.320 nan 0.000 0.244 134 A C 0.000 177.483 177.584 -0.168 0.000 1.274 134 A CA 0.000 51.912 52.037 -0.209 0.000 0.836 134 A CB 0.000 18.773 19.000 -0.379 0.000 0.831 135 E N 1.614 121.727 120.200 -0.145 0.000 2.366 135 E HA 0.239 4.590 4.350 0.001 0.000 0.266 135 E C -0.350 176.268 176.600 0.029 0.000 1.015 135 E CA 0.119 56.491 56.400 -0.047 0.000 0.906 135 E CB 0.437 30.136 29.700 -0.002 0.000 0.979 135 E HN 0.482 nan 8.360 nan 0.000 0.443 136 R N 4.333 124.937 120.500 0.173 0.000 2.409 136 R HA 0.349 4.690 4.340 0.001 0.000 0.313 136 R C -0.193 176.289 176.300 0.303 0.000 0.953 136 R CA -0.582 55.676 56.100 0.264 0.000 0.849 136 R CB 1.522 31.906 30.300 0.139 0.000 1.171 136 R HN 0.463 nan 8.270 nan 0.000 0.458 137 R N 0.492 121.224 120.500 0.387 0.000 2.810 137 R HA 0.477 4.817 4.340 0.001 0.000 0.245 137 R C -0.318 176.041 176.300 0.098 0.000 1.168 137 R CA -0.798 55.385 56.100 0.138 0.000 1.096 137 R CB 1.733 31.964 30.300 -0.115 0.000 1.259 137 R HN 0.389 nan 8.270 nan 0.000 0.518 138 S N 0.557 116.277 115.700 0.033 0.000 2.538 138 S HA 0.621 5.092 4.470 0.001 0.000 0.288 138 S C -0.761 173.852 174.600 0.021 0.000 1.108 138 S CA -0.738 57.484 58.200 0.036 0.000 0.971 138 S CB 0.993 64.210 63.200 0.030 0.000 1.041 138 S HN 0.474 nan 8.310 nan 0.000 0.483 139 M N 3.070 122.690 119.600 0.034 0.000 2.690 139 M HA 0.380 4.861 4.480 0.001 0.000 0.302 139 M C -0.986 175.368 176.300 0.091 0.000 1.234 139 M CA -0.729 54.602 55.300 0.050 0.000 0.853 139 M CB 2.354 34.973 32.600 0.032 0.000 1.748 139 M HN 0.897 nan 8.290 nan 0.000 0.469 140 H N 0.150 119.215 119.070 -0.008 0.000 2.638 140 H HA 0.652 5.209 4.556 0.002 0.000 0.303 140 H C -0.441 174.883 175.328 -0.006 0.000 1.034 140 H CA 0.053 56.097 56.048 -0.006 0.000 1.225 140 H CB 0.597 30.355 29.762 -0.006 0.000 1.394 140 H HN 0.815 nan 8.280 nan 0.000 0.477 141 G N 2.292 111.197 108.800 0.175 0.000 2.399 141 G HA2 0.202 4.162 3.960 0.001 0.000 0.256 141 G HA3 0.202 4.162 3.960 0.001 0.000 0.256 141 G C -1.858 173.065 174.900 0.038 0.000 1.236 141 G CA -0.265 44.913 45.100 0.130 0.000 0.914 141 G HN 0.465 nan 8.290 nan 0.000 0.482 142 V N 1.061 120.983 119.914 0.014 0.000 2.483 142 V HA 0.556 4.677 4.120 0.001 0.000 0.297 142 V C -0.234 175.849 176.094 -0.018 0.000 1.027 142 V CA -0.561 61.734 62.300 -0.009 0.000 0.855 142 V CB 1.570 33.381 31.823 -0.019 0.000 0.995 142 V HN 0.662 nan 8.190 nan 0.000 0.424 143 L N 5.848 127.060 121.223 -0.018 0.000 2.255 143 L HA 0.672 5.012 4.340 0.001 0.000 0.289 143 L C -0.476 176.375 176.870 -0.032 0.000 1.046 143 L CA -0.119 54.706 54.840 -0.026 0.000 0.816 143 L CB 1.444 43.492 42.059 -0.018 0.000 1.197 143 L HN 0.581 nan 8.230 nan 0.000 0.427 144 V N 4.460 124.344 119.914 -0.048 0.000 3.046 144 V HA 0.544 4.664 4.120 0.001 0.000 0.316 144 V C -1.298 174.756 176.094 -0.066 0.000 1.104 144 V CA -0.583 61.683 62.300 -0.057 0.000 1.006 144 V CB 2.473 34.251 31.823 -0.075 0.000 1.058 144 V HN 0.791 nan 8.190 nan 0.000 0.440 145 D N 4.338 124.702 120.400 -0.059 0.000 2.453 145 D HA 0.350 4.990 4.640 0.001 0.000 0.238 145 D C -0.833 175.407 176.300 -0.100 0.000 1.088 145 D CA -0.320 53.648 54.000 -0.055 0.000 0.854 145 D CB 0.752 41.542 40.800 -0.017 0.000 1.076 145 D HN 0.446 nan 8.370 nan 0.000 0.533 146 I N 4.826 125.286 120.570 -0.184 0.000 2.328 146 I HA 0.181 4.352 4.170 0.001 0.000 0.287 146 I C -0.064 175.965 176.117 -0.146 0.000 1.012 146 I CA -0.693 60.334 61.300 -0.455 0.000 1.195 146 I CB 0.300 37.983 38.000 -0.528 0.000 1.350 146 I HN 0.540 nan 8.210 nan 0.000 0.464 147 Y N 5.235 125.543 120.300 0.013 0.000 3.491 147 Y HA -0.276 4.275 4.550 0.001 0.000 0.215 147 Y C 1.555 177.475 175.900 0.034 0.000 1.219 147 Y CA 0.742 58.877 58.100 0.058 0.000 1.485 147 Y CB -1.650 36.833 38.460 0.038 0.000 1.450 147 Y HN 0.943 nan 8.280 nan 0.000 0.603 148 G N -1.246 107.631 108.800 0.129 0.000 2.284 148 G HA2 -0.318 3.642 3.960 0.001 0.000 0.230 148 G HA3 -0.318 3.642 3.960 0.001 0.000 0.230 148 G C 0.097 175.034 174.900 0.060 0.000 1.021 148 G CA -0.020 45.134 45.100 0.090 0.000 0.619 148 G HN 0.354 nan 8.290 nan 0.000 0.510 149 L N 2.391 123.648 121.223 0.056 0.000 2.313 149 L HA 0.494 4.834 4.340 0.001 0.000 0.282 149 L C 1.428 178.275 176.870 -0.039 0.000 1.092 149 L CA 0.181 55.030 54.840 0.016 0.000 0.831 149 L CB 0.959 43.027 42.059 0.015 0.000 1.159 149 L HN 0.286 nan 8.230 nan 0.000 0.442 150 G N 4.372 113.143 108.800 -0.048 0.000 2.298 150 G HA2 0.321 4.281 3.960 0.001 0.000 0.263 150 G HA3 0.321 4.281 3.960 0.001 0.000 0.263 150 G C -0.378 174.455 174.900 -0.112 0.000 1.229 150 G CA -0.223 44.834 45.100 -0.071 0.000 0.976 150 G HN 0.380 nan 8.290 nan 0.000 0.459 151 V N 4.290 124.139 119.914 -0.108 0.000 2.487 151 V HA 0.344 4.465 4.120 0.001 0.000 0.298 151 V C -0.325 175.718 176.094 -0.085 0.000 1.028 151 V CA -0.923 61.305 62.300 -0.121 0.000 0.860 151 V CB 1.673 33.421 31.823 -0.126 0.000 0.991 151 V HN 0.654 nan 8.190 nan 0.000 0.427 152 L N 6.848 128.027 121.223 -0.075 0.000 2.262 152 L HA 0.606 4.947 4.340 0.001 0.000 0.288 152 L C -0.411 176.442 176.870 -0.027 0.000 1.035 152 L CA 0.188 55.003 54.840 -0.042 0.000 0.820 152 L CB 0.789 42.828 42.059 -0.033 0.000 1.204 152 L HN 0.537 nan 8.230 nan 0.000 0.424 153 I N 5.064 125.620 120.570 -0.023 0.000 2.325 153 I HA 0.367 4.537 4.170 0.001 0.000 0.291 153 I C 0.475 176.594 176.117 0.004 0.000 1.019 153 I CA -0.116 61.172 61.300 -0.020 0.000 1.302 153 I CB 1.099 39.077 38.000 -0.038 0.000 1.401 153 I HN 0.715 nan 8.210 nan 0.000 0.485 154 T N 1.709 116.277 114.554 0.023 0.000 2.926 154 T HA 0.904 5.255 4.350 0.001 0.000 0.289 154 T C -0.127 174.553 174.700 -0.034 0.000 1.054 154 T CA -0.922 61.213 62.100 0.058 0.000 1.015 154 T CB 2.124 71.085 68.868 0.155 0.000 1.167 154 T HN 0.991 nan 8.240 nan 0.000 0.526 155 G N 2.138 110.905 108.800 -0.055 0.000 2.588 155 G HA2 0.287 4.248 3.960 0.001 0.000 0.239 155 G HA3 0.287 4.248 3.960 0.001 0.000 0.239 155 G C -0.764 174.031 174.900 -0.175 0.000 1.275 155 G CA -0.448 44.515 45.100 -0.230 0.000 1.181 155 G HN 1.226 nan 8.290 nan 0.000 0.595 156 D N 1.831 122.167 120.400 -0.107 0.000 8.176 156 D HA -0.046 4.595 4.640 0.001 0.000 0.129 156 D C 1.271 177.499 176.300 -0.121 0.000 1.240 156 D CA 1.325 55.264 54.000 -0.101 0.000 0.870 156 D CB -0.556 40.218 40.800 -0.043 0.000 1.709 156 D HN 1.477 nan 8.370 nan 0.000 0.979 157 S N 1.900 117.541 115.700 -0.097 0.000 2.639 157 S HA 0.185 4.656 4.470 0.001 0.000 0.252 157 S C 1.844 176.385 174.600 -0.099 0.000 1.413 157 S CA 1.055 59.202 58.200 -0.089 0.000 0.974 157 S CB 0.638 63.831 63.200 -0.011 0.000 0.899 157 S HN 1.765 nan 8.310 nan 0.000 0.562 158 G N -0.904 107.845 108.800 -0.085 0.000 2.347 158 G HA2 -0.360 3.601 3.960 0.001 0.000 0.247 158 G HA3 -0.360 3.601 3.960 0.001 0.000 0.247 158 G C 0.997 175.783 174.900 -0.190 0.000 1.037 158 G CA 0.836 45.906 45.100 -0.049 0.000 0.622 158 G HN 2.069 nan 8.290 nan 0.000 0.521 159 V N -0.693 118.923 119.914 -0.497 0.000 2.913 159 V HA 0.432 4.553 4.120 0.001 0.000 0.260 159 V C 1.982 177.667 176.094 -0.682 0.000 1.098 159 V CA 1.423 62.963 62.300 -1.266 0.000 1.121 159 V CB -0.987 30.157 31.823 -1.132 0.000 0.714 159 V HN 2.425 nan 8.190 nan 0.000 0.487 160 G N 1.060 109.679 108.800 -0.303 0.000 2.370 160 G HA2 -0.301 3.660 3.960 0.001 0.000 0.295 160 G HA3 -0.301 3.660 3.960 0.001 0.000 0.295 160 G C 0.356 175.183 174.900 -0.121 0.000 1.045 160 G CA 0.684 45.700 45.100 -0.140 0.000 1.199 160 G HN 0.592 nan 8.290 nan 0.000 0.513 161 K N 0.118 120.450 120.400 -0.113 0.000 2.059 161 K HA -0.124 4.197 4.320 0.001 0.000 0.212 161 K C 2.750 179.322 176.600 -0.045 0.000 1.050 161 K CA 2.120 58.362 56.287 -0.075 0.000 0.927 161 K CB -0.176 32.298 32.500 -0.044 0.000 0.714 161 K HN 0.430 nan 8.250 nan 0.000 0.447 162 S N 0.807 116.488 115.700 -0.032 0.000 2.414 162 S HA -0.085 4.386 4.470 0.001 0.000 0.227 162 S C 1.616 176.208 174.600 -0.014 0.000 1.022 162 S CA 0.990 59.177 58.200 -0.021 0.000 0.958 162 S CB -0.125 63.067 63.200 -0.013 0.000 0.797 162 S HN 0.379 nan 8.310 nan 0.000 0.493 163 E N 1.435 121.631 120.200 -0.008 0.000 2.106 163 E HA -0.114 4.237 4.350 0.001 0.000 0.192 163 E C 1.602 178.201 176.600 -0.001 0.000 0.984 163 E CA 1.298 57.701 56.400 0.005 0.000 0.806 163 E CB -1.064 28.646 29.700 0.017 0.000 0.750 163 E HN 0.387 nan 8.360 nan 0.000 0.458 164 T N 1.805 116.353 114.554 -0.010 0.000 2.777 164 T HA -0.007 4.344 4.350 0.001 0.000 0.266 164 T C 2.131 176.813 174.700 -0.030 0.000 1.040 164 T CA 1.568 63.661 62.100 -0.013 0.000 1.141 164 T CB -0.369 68.490 68.868 -0.016 0.000 0.868 164 T HN 0.385 nan 8.240 nan 0.000 0.444 165 A N 1.586 124.382 122.820 -0.039 0.000 1.903 165 A HA -0.140 4.180 4.320 0.001 0.000 0.219 165 A C 2.240 179.770 177.584 -0.090 0.000 1.191 165 A CA 1.577 53.580 52.037 -0.057 0.000 0.638 165 A CB -1.013 17.958 19.000 -0.049 0.000 0.823 165 A HN 0.363 nan 8.150 nan 0.000 0.451 166 L N -0.432 120.747 121.223 -0.074 0.000 1.994 166 L HA -0.138 4.203 4.340 0.001 0.000 0.208 166 L C 2.344 179.134 176.870 -0.133 0.000 1.071 166 L CA 2.459 57.233 54.840 -0.110 0.000 0.745 166 L CB -0.894 41.159 42.059 -0.010 0.000 0.892 166 L HN 0.579 nan 8.230 nan 0.000 0.431 167 E N -0.937 119.230 120.200 -0.056 0.000 2.130 167 E HA -0.244 4.107 4.350 0.001 0.000 0.196 167 E C 2.254 178.820 176.600 -0.057 0.000 0.998 167 E CA 1.272 57.649 56.400 -0.037 0.000 0.806 167 E CB -0.137 29.560 29.700 -0.005 0.000 0.738 167 E HN 0.467 nan 8.360 nan 0.000 0.459 168 L N -0.099 121.093 121.223 -0.051 0.000 2.156 168 L HA -0.117 4.224 4.340 0.001 0.000 0.208 168 L C 2.576 179.397 176.870 -0.082 0.000 1.095 168 L CA 0.706 55.553 54.840 0.012 0.000 0.770 168 L CB -0.354 41.722 42.059 0.029 0.000 0.914 168 L HN 0.198 nan 8.230 nan 0.000 0.439 169 V N -2.335 117.443 119.914 -0.226 0.000 2.548 169 V HA -0.207 3.914 4.120 0.001 0.000 0.249 169 V C 2.272 178.107 176.094 -0.433 0.000 1.055 169 V CA 1.362 63.434 62.300 -0.380 0.000 1.065 169 V CB -0.487 30.988 31.823 -0.580 0.000 0.681 169 V HN 0.370 nan 8.190 nan 0.000 0.462 170 Q N 1.097 120.678 119.800 -0.366 0.000 2.364 170 Q HA -0.045 4.296 4.340 0.001 0.000 0.209 170 Q C 2.020 177.945 176.000 -0.124 0.000 0.977 170 Q CA 1.603 57.319 55.803 -0.144 0.000 0.885 170 Q CB -0.399 28.331 28.738 -0.013 0.000 0.941 170 Q HN 0.737 nan 8.270 nan 0.000 0.464 171 R N -1.987 118.392 120.500 -0.202 0.000 2.427 171 R HA 0.347 4.688 4.340 0.001 0.000 0.262 171 R C 0.726 176.752 176.300 -0.457 0.000 0.943 171 R CA 0.555 56.507 56.100 -0.247 0.000 1.081 171 R CB 0.668 30.859 30.300 -0.180 0.000 1.166 171 R HN 0.279 nan 8.270 nan 0.000 0.534 172 G N -0.064 108.471 108.800 -0.441 0.000 2.211 172 G HA2 -0.195 3.766 3.960 0.001 0.000 0.201 172 G HA3 -0.195 3.766 3.960 0.001 0.000 0.201 172 G C -0.008 174.592 174.900 -0.500 0.000 0.997 172 G CA -0.550 44.286 45.100 -0.441 0.000 0.652 172 G HN 0.306 nan 8.290 nan 0.000 0.500 173 H N -0.132 118.821 119.070 -0.196 0.000 2.497 173 H HA 0.780 5.336 4.556 0.001 0.000 0.348 173 H C 0.340 175.571 175.328 -0.161 0.000 1.335 173 H CA -0.160 55.768 56.048 -0.199 0.000 1.395 173 H CB 0.789 30.408 29.762 -0.238 0.000 1.658 173 H HN 0.156 nan 8.280 nan 0.000 0.613 174 R N 0.358 120.862 120.500 0.007 0.000 2.637 174 R HA 0.286 4.627 4.340 0.001 0.000 0.291 174 R C -0.981 175.295 176.300 -0.039 0.000 0.963 174 R CA -0.916 55.163 56.100 -0.034 0.000 0.901 174 R CB 1.226 31.518 30.300 -0.014 0.000 1.160 174 R HN 0.320 nan 8.270 nan 0.000 0.457 175 L N 4.136 125.329 121.223 -0.051 0.000 2.276 175 L HA 0.370 4.711 4.340 0.001 0.000 0.286 175 L C -0.121 176.750 176.870 0.001 0.000 1.061 175 L CA 0.412 55.231 54.840 -0.036 0.000 0.807 175 L CB 0.901 42.933 42.059 -0.046 0.000 1.177 175 L HN 0.797 nan 8.230 nan 0.000 0.429 176 I N 4.391 124.963 120.570 0.003 0.000 2.810 176 I HA 0.409 4.579 4.170 0.001 0.000 0.262 176 I C 0.583 176.720 176.117 0.033 0.000 1.131 176 I CA 0.924 62.240 61.300 0.026 0.000 1.453 176 I CB -0.082 37.926 38.000 0.013 0.000 1.161 176 I HN 0.733 nan 8.210 nan 0.000 0.444 177 A N 0.029 122.858 122.820 0.014 0.000 2.491 177 A HA 0.514 4.835 4.320 0.001 0.000 0.293 177 A C -1.669 175.913 177.584 -0.003 0.000 1.047 177 A CA -0.558 51.485 52.037 0.011 0.000 0.735 177 A CB 0.870 19.875 19.000 0.009 0.000 1.281 177 A HN 0.016 nan 8.150 nan 0.000 0.398 178 D N 1.526 121.923 120.400 -0.005 0.000 2.177 178 D HA 0.510 5.151 4.640 0.001 0.000 0.247 178 D C 0.679 176.954 176.300 -0.041 0.000 1.063 178 D CA 0.993 54.983 54.000 -0.018 0.000 0.867 178 D CB 1.375 42.169 40.800 -0.011 0.000 1.168 178 D HN 0.650 nan 8.370 nan 0.000 0.445 179 D N 0.708 121.073 120.400 -0.059 0.000 3.322 179 D HA -0.200 4.441 4.640 0.001 0.000 0.190 179 D C -0.432 175.753 176.300 -0.192 0.000 1.485 179 D CA 1.372 55.287 54.000 -0.140 0.000 2.184 179 D CB -0.062 40.649 40.800 -0.149 0.000 1.315 179 D HN 0.307 nan 8.370 nan 0.000 0.435 180 R N -0.180 120.255 120.500 -0.108 0.000 2.538 180 R HA 0.632 4.973 4.340 0.001 0.000 0.292 180 R C -1.292 174.991 176.300 -0.027 0.000 1.008 180 R CA -0.605 55.446 56.100 -0.082 0.000 0.896 180 R CB 2.196 32.448 30.300 -0.080 0.000 1.187 180 R HN 0.020 nan 8.270 nan 0.000 0.440 181 V N 2.852 122.765 119.914 -0.002 0.000 2.409 181 V HA 0.187 4.308 4.120 0.001 0.000 0.290 181 V C -0.430 175.688 176.094 0.040 0.000 1.017 181 V CA -1.011 61.299 62.300 0.017 0.000 0.841 181 V CB 2.008 33.841 31.823 0.017 0.000 1.003 181 V HN 0.523 nan 8.190 nan 0.000 0.426 182 D N 2.853 123.286 120.400 0.054 0.000 2.389 182 D HA 0.441 5.082 4.640 0.001 0.000 0.247 182 D C -0.387 175.989 176.300 0.126 0.000 1.128 182 D CA 0.517 54.575 54.000 0.097 0.000 0.884 182 D CB 1.862 42.726 40.800 0.107 0.000 1.194 182 D HN 0.294 nan 8.370 nan 0.000 0.441 183 V N 3.562 123.587 119.914 0.185 0.000 2.760 183 V HA 0.557 4.678 4.120 0.001 0.000 0.309 183 V C -1.414 174.908 176.094 0.381 0.000 1.077 183 V CA -0.641 61.773 62.300 0.189 0.000 0.910 183 V CB 1.506 33.415 31.823 0.143 0.000 1.008 183 V HN 0.533 nan 8.190 nan 0.000 0.424 184 Y N 2.380 122.759 120.300 0.132 0.000 2.615 184 Y HA 0.710 5.261 4.550 0.001 0.000 0.341 184 Y C -0.617 175.186 175.900 -0.161 0.000 1.089 184 Y CA -1.291 56.760 58.100 -0.082 0.000 1.049 184 Y CB 1.755 40.138 38.460 -0.127 0.000 1.296 184 Y HN 0.560 nan 8.280 nan 0.000 0.470 185 Q N 2.690 122.340 119.800 -0.250 0.000 2.390 185 Q HA 0.200 4.540 4.340 0.001 0.000 0.249 185 Q C 0.520 176.522 176.000 0.004 0.000 0.996 185 Q CA -0.331 55.377 55.803 -0.159 0.000 0.899 185 Q CB 1.509 30.097 28.738 -0.249 0.000 1.216 185 Q HN 0.958 nan 8.270 nan 0.000 0.465 186 Q N 3.355 123.164 119.800 0.014 0.000 2.123 186 Q HA -0.036 4.305 4.340 0.001 0.000 0.196 186 Q C -0.457 175.567 176.000 0.040 0.000 0.958 186 Q CA 1.631 57.494 55.803 0.100 0.000 0.841 186 Q CB 0.474 29.247 28.738 0.058 0.000 0.915 186 Q HN 0.777 nan 8.270 nan 0.000 0.455 187 D N -2.073 118.334 120.400 0.011 0.000 2.677 187 D HA 0.052 4.692 4.640 0.001 0.000 0.298 187 D C 0.105 176.410 176.300 0.009 0.000 1.250 187 D CA -0.487 53.519 54.000 0.010 0.000 0.888 187 D CB 0.419 41.228 40.800 0.015 0.000 1.397 187 D HN -0.095 nan 8.370 nan 0.000 0.461 188 E N -0.264 119.944 120.200 0.014 0.000 2.265 188 E HA -0.132 4.219 4.350 0.001 0.000 0.196 188 E C 1.229 177.845 176.600 0.026 0.000 0.996 188 E CA 1.235 57.647 56.400 0.020 0.000 0.832 188 E CB -0.284 29.427 29.700 0.018 0.000 0.756 188 E HN 0.660 nan 8.360 nan 0.000 0.491 189 Q N -0.057 119.757 119.800 0.023 0.000 2.247 189 Q HA 0.163 4.504 4.340 0.001 0.000 0.211 189 Q C -0.055 175.961 176.000 0.027 0.000 0.861 189 Q CA 0.248 56.068 55.803 0.028 0.000 0.949 189 Q CB 0.706 29.461 28.738 0.029 0.000 1.115 189 Q HN -0.068 nan 8.270 nan 0.000 0.507 190 T N 1.729 116.291 114.554 0.014 0.000 2.879 190 T HA 0.597 4.947 4.350 0.001 0.000 0.290 190 T C -0.418 174.261 174.700 -0.035 0.000 0.993 190 T CA -0.411 61.687 62.100 -0.004 0.000 0.975 190 T CB 1.538 70.402 68.868 -0.007 0.000 0.981 190 T HN 0.046 nan 8.240 nan 0.000 0.439 191 I N 2.443 122.984 120.570 -0.048 0.000 2.498 191 I HA 0.572 4.743 4.170 0.001 0.000 0.301 191 I C -0.370 175.627 176.117 -0.201 0.000 0.984 191 I CA -0.890 60.348 61.300 -0.103 0.000 1.204 191 I CB 1.646 39.629 38.000 -0.028 0.000 1.362 191 I HN 0.277 nan 8.210 nan 0.000 0.471 192 V N 3.870 123.528 119.914 -0.427 0.000 2.555 192 V HA 0.729 4.849 4.120 0.001 0.000 0.302 192 V C 0.270 176.107 176.094 -0.428 0.000 1.038 192 V CA -0.480 61.524 62.300 -0.493 0.000 0.887 192 V CB 1.757 33.122 31.823 -0.764 0.000 0.991 192 V HN 0.883 nan 8.190 nan 0.000 0.434 193 G N 2.177 110.857 108.800 -0.200 0.000 2.453 193 G HA2 0.859 4.820 3.960 0.001 0.000 0.323 193 G HA3 0.859 4.820 3.960 0.001 0.000 0.323 193 G C -0.928 173.962 174.900 -0.017 0.000 1.198 193 G CA -0.177 44.875 45.100 -0.081 0.000 0.959 193 G HN 1.178 nan 8.290 nan 0.000 0.482 194 A N -0.073 122.771 122.820 0.040 0.000 2.587 194 A HA 0.902 5.223 4.320 0.001 0.000 0.293 194 A C 0.058 177.670 177.584 0.046 0.000 1.087 194 A CA -0.087 51.984 52.037 0.057 0.000 0.692 194 A CB 1.134 20.194 19.000 0.099 0.000 1.291 194 A HN 2.128 nan 8.150 nan 0.000 0.407 195 A N 1.348 124.189 122.820 0.034 0.000 2.462 195 A HA 0.607 4.927 4.320 0.001 0.000 0.243 195 A C -2.446 175.147 177.584 0.016 0.000 1.076 195 A CA -0.975 51.074 52.037 0.019 0.000 0.773 195 A CB -0.734 18.272 19.000 0.011 0.000 1.010 195 A HN 0.476 nan 8.150 nan 0.000 0.493 196 P HA 0.158 nan 4.420 nan 0.000 0.267 196 P C -2.030 175.262 177.300 -0.014 0.000 1.209 196 P CA -1.052 62.051 63.100 0.005 0.000 0.763 196 P CB 0.218 31.918 31.700 0.000 0.000 0.816 197 P HA -0.238 nan 4.420 nan 0.000 0.217 197 P C 1.457 178.730 177.300 -0.044 0.000 1.158 197 P CA 1.010 64.087 63.100 -0.038 0.000 0.887 197 P CB -0.237 31.445 31.700 -0.029 0.000 0.792 198 I N -1.309 119.244 120.570 -0.029 0.000 2.264 198 I HA -0.201 3.970 4.170 0.001 0.000 0.248 198 I C 1.693 177.792 176.117 -0.029 0.000 1.111 198 I CA 1.709 62.993 61.300 -0.027 0.000 1.382 198 I CB -0.623 37.367 38.000 -0.018 0.000 1.060 198 I HN -0.124 nan 8.210 nan 0.000 0.418 199 L N -0.589 120.618 121.223 -0.027 0.000 2.607 199 L HA 0.168 4.509 4.340 0.001 0.000 0.228 199 L C 1.146 178.002 176.870 -0.023 0.000 1.123 199 L CA -0.127 54.701 54.840 -0.019 0.000 0.890 199 L CB -0.497 41.553 42.059 -0.016 0.000 1.103 199 L HN 0.076 nan 8.230 nan 0.000 0.468 200 S N 0.222 115.883 115.700 -0.064 0.000 2.702 200 S HA -0.150 4.321 4.470 0.001 0.000 0.314 200 S C 1.004 175.541 174.600 -0.105 0.000 1.244 200 S CA 0.223 58.341 58.200 -0.138 0.000 1.058 200 S CB -0.215 62.822 63.200 -0.271 0.000 0.783 200 S HN 0.590 nan 8.310 nan 0.000 0.503 201 H N 0.235 119.313 119.070 0.013 0.000 3.898 201 H HA -0.178 4.378 4.556 0.000 0.000 0.171 201 H C -0.005 175.337 175.328 0.023 0.000 0.920 201 H CA 1.439 57.499 56.048 0.020 0.000 1.238 201 H CB -2.066 27.711 29.762 0.026 0.000 0.997 201 H HN 0.556 nan 8.280 nan 0.000 0.380 202 L N 0.447 121.742 121.223 0.120 0.000 2.379 202 L HA 0.572 4.913 4.340 0.001 0.000 0.269 202 L C 0.448 177.350 176.870 0.053 0.000 1.084 202 L CA -0.561 54.325 54.840 0.076 0.000 0.802 202 L CB 1.664 43.749 42.059 0.043 0.000 1.175 202 L HN 0.119 nan 8.230 nan 0.000 0.448 203 L N 1.863 123.113 121.223 0.046 0.000 2.543 203 L HA 0.366 4.707 4.340 0.001 0.000 0.265 203 L C -0.953 175.934 176.870 0.027 0.000 0.945 203 L CA -0.327 54.532 54.840 0.031 0.000 0.869 203 L CB 2.163 44.245 42.059 0.038 0.000 1.294 203 L HN 0.640 nan 8.230 nan 0.000 0.405 204 E N 5.479 125.686 120.200 0.013 0.000 2.174 204 E HA 0.331 4.681 4.350 0.001 0.000 0.282 204 E C -1.154 175.454 176.600 0.015 0.000 0.992 204 E CA -0.733 55.674 56.400 0.012 0.000 0.803 204 E CB 1.233 30.934 29.700 0.002 0.000 1.090 204 E HN 0.524 nan 8.360 nan 0.000 0.396 205 I N 6.317 126.899 120.570 0.020 0.000 2.377 205 I HA 0.169 4.339 4.170 0.001 0.000 0.282 205 I C 0.019 176.147 176.117 0.017 0.000 1.091 205 I CA -0.675 60.637 61.300 0.021 0.000 1.207 205 I CB 0.246 38.264 38.000 0.030 0.000 1.429 205 I HN 0.521 nan 8.210 nan 0.000 0.491 206 R N 4.049 124.558 120.500 0.014 0.000 2.504 206 R HA 0.017 4.357 4.340 0.001 0.000 0.302 206 R C 0.717 177.027 176.300 0.016 0.000 0.893 206 R CA 0.311 56.420 56.100 0.014 0.000 1.138 206 R CB -0.710 29.598 30.300 0.014 0.000 0.880 206 R HN 0.831 nan 8.270 nan 0.000 0.415 207 G N 1.855 110.663 108.800 0.014 0.000 3.038 207 G HA2 -0.069 3.892 3.960 0.001 0.000 0.241 207 G HA3 -0.069 3.892 3.960 0.001 0.000 0.241 207 G C -0.502 174.407 174.900 0.015 0.000 0.968 207 G CA -0.159 44.949 45.100 0.014 0.000 0.949 207 G HN 0.749 nan 8.290 nan 0.000 0.394 208 L N -0.947 120.284 121.223 0.013 0.000 0.588 208 L HA 0.323 4.664 4.340 0.001 0.000 0.356 208 L C 1.073 177.951 176.870 0.013 0.000 1.014 208 L CA 1.443 56.291 54.840 0.013 0.000 1.223 208 L CB -0.568 41.501 42.059 0.016 0.000 0.019 208 L HN 1.991 nan 8.230 nan 0.000 0.091 209 G N 1.206 110.014 108.800 0.013 0.000 2.582 209 G HA2 0.600 4.561 3.960 0.001 0.000 0.232 209 G HA3 0.600 4.561 3.960 0.001 0.000 0.232 209 G C -0.224 174.686 174.900 0.017 0.000 1.458 209 G CA -0.302 44.806 45.100 0.013 0.000 1.062 209 G HN 0.669 nan 8.290 nan 0.000 0.566 210 I N 1.116 121.697 120.570 0.017 0.000 2.532 210 I HA 0.381 4.552 4.170 0.001 0.000 0.292 210 I C 0.432 176.566 176.117 0.029 0.000 1.014 210 I CA -0.301 61.012 61.300 0.022 0.000 1.340 210 I CB 0.635 38.647 38.000 0.019 0.000 1.422 210 I HN 0.454 nan 8.210 nan 0.000 0.528 211 I N 0.589 121.184 120.570 0.041 0.000 2.892 211 I HA 0.569 4.740 4.170 0.001 0.000 0.306 211 I C -0.623 175.533 176.117 0.065 0.000 1.078 211 I CA -0.837 60.492 61.300 0.049 0.000 1.032 211 I CB 2.495 40.533 38.000 0.063 0.000 1.229 211 I HN 0.329 nan 8.210 nan 0.000 0.435 212 D N 3.376 123.814 120.400 0.062 0.000 2.412 212 D HA 0.278 4.919 4.640 0.001 0.000 0.224 212 D C 0.740 177.092 176.300 0.086 0.000 1.093 212 D CA -0.398 53.651 54.000 0.081 0.000 0.850 212 D CB 1.988 42.830 40.800 0.070 0.000 1.046 212 D HN 0.456 nan 8.370 nan 0.000 0.507 213 V N 4.873 124.856 119.914 0.114 0.000 2.358 213 V HA -0.258 3.862 4.120 0.001 0.000 0.246 213 V C 2.511 178.678 176.094 0.122 0.000 1.047 213 V CA 1.922 64.331 62.300 0.181 0.000 1.035 213 V CB -0.652 31.233 31.823 0.102 0.000 0.658 213 V HN 0.635 nan 8.190 nan 0.000 0.452 214 M N 1.644 121.204 119.600 -0.067 0.000 2.065 214 M HA -0.252 4.229 4.480 0.001 0.000 0.259 214 M C 1.818 178.097 176.300 -0.035 0.000 1.069 214 M CA 2.534 57.749 55.300 -0.142 0.000 1.110 214 M CB -0.876 31.487 32.600 -0.394 0.000 1.328 214 M HN 0.461 nan 8.290 nan 0.000 0.405 215 N N -0.086 118.604 118.700 -0.017 0.000 2.166 215 N HA -0.102 4.639 4.740 0.001 0.000 0.186 215 N C 1.665 177.134 175.510 -0.067 0.000 1.019 215 N CA 1.587 54.621 53.050 -0.027 0.000 0.856 215 N CB -0.341 38.135 38.487 -0.018 0.000 0.993 215 N HN 0.402 nan 8.380 nan 0.000 0.426 216 L N -1.025 120.144 121.223 -0.090 0.000 2.179 216 L HA 0.045 4.386 4.340 0.001 0.000 0.208 216 L C 1.016 177.621 176.870 -0.442 0.000 1.096 216 L CA 1.033 55.691 54.840 -0.304 0.000 0.779 216 L CB -0.079 41.720 42.059 -0.433 0.000 0.922 216 L HN 0.170 nan 8.230 nan 0.000 0.443 217 F N -0.664 119.257 119.950 -0.048 0.000 2.728 217 F HA 0.402 4.929 4.527 0.001 0.000 0.314 217 F C 1.323 177.089 175.800 -0.056 0.000 1.094 217 F CA 0.258 58.228 58.000 -0.050 0.000 1.217 217 F CB 0.722 39.690 39.000 -0.053 0.000 1.056 217 F HN 0.093 nan 8.300 nan 0.000 0.577 218 G N 0.782 109.631 108.800 0.080 0.000 2.757 218 G HA2 -0.046 3.915 3.960 0.001 0.000 0.638 218 G HA3 -0.046 3.915 3.960 0.001 0.000 0.638 218 G C 0.723 175.623 174.900 -0.000 0.000 1.344 218 G CA -0.487 44.627 45.100 0.022 0.000 0.855 218 G HN 0.400 nan 8.290 nan 0.000 0.537 219 A N -0.543 122.267 122.820 -0.016 0.000 2.070 219 A HA 0.336 4.656 4.320 0.001 0.000 0.220 219 A C 2.593 180.167 177.584 -0.016 0.000 1.159 219 A CA 2.388 54.409 52.037 -0.026 0.000 0.656 219 A CB -0.551 18.443 19.000 -0.010 0.000 0.800 219 A HN 2.349 nan 8.150 nan 0.000 0.453 220 G N -1.735 107.062 108.800 -0.005 0.000 3.026 220 G HA2 0.318 4.279 3.960 0.001 0.000 0.208 220 G HA3 0.318 4.279 3.960 0.001 0.000 0.208 220 G C 0.911 175.799 174.900 -0.020 0.000 1.169 220 G CA 0.779 45.874 45.100 -0.007 0.000 0.788 220 G HN 0.721 nan 8.290 nan 0.000 0.533 221 A N -0.434 122.371 122.820 -0.025 0.000 2.431 221 A HA 0.610 4.931 4.320 0.001 0.000 0.239 221 A C 0.558 178.101 177.584 -0.068 0.000 1.230 221 A CA 0.717 52.723 52.037 -0.052 0.000 0.928 221 A CB 0.349 19.334 19.000 -0.024 0.000 1.006 221 A HN 0.788 nan 8.150 nan 0.000 0.520 222 V N -3.386 116.493 119.914 -0.059 0.000 3.130 222 V HA 0.878 4.999 4.120 0.001 0.000 0.310 222 V C -0.842 175.255 176.094 0.004 0.000 1.158 222 V CA -1.176 61.097 62.300 -0.046 0.000 1.029 222 V CB 1.817 33.550 31.823 -0.149 0.000 1.057 222 V HN 0.332 nan 8.190 nan 0.000 0.436 223 R N 0.470 121.000 120.500 0.050 0.000 2.579 223 R HA 0.399 4.740 4.340 0.001 0.000 0.260 223 R C 0.234 176.580 176.300 0.077 0.000 1.103 223 R CA -0.500 55.634 56.100 0.057 0.000 0.942 223 R CB 2.209 32.527 30.300 0.031 0.000 1.251 223 R HN 0.863 nan 8.270 nan 0.000 0.450 224 E N 1.205 121.452 120.200 0.077 0.000 2.077 224 E HA -0.106 4.244 4.350 0.001 0.000 0.193 224 E C -0.121 176.513 176.600 0.057 0.000 0.989 224 E CA 1.742 58.184 56.400 0.071 0.000 0.800 224 E CB 0.016 29.753 29.700 0.061 0.000 0.746 224 E HN 0.695 nan 8.360 nan 0.000 0.452 225 D N -2.922 117.506 120.400 0.047 0.000 2.692 225 D HA 0.387 5.028 4.640 0.001 0.000 0.290 225 D C -0.757 175.550 176.300 0.013 0.000 1.281 225 D CA -0.722 53.298 54.000 0.034 0.000 0.804 225 D CB 1.574 42.408 40.800 0.057 0.000 1.331 225 D HN -0.109 nan 8.370 nan 0.000 0.432 226 T N -1.306 113.240 114.554 -0.014 0.000 2.827 226 T HA 0.572 4.923 4.350 0.001 0.000 0.328 226 T C -0.930 173.737 174.700 -0.055 0.000 1.598 226 T CA -0.106 61.980 62.100 -0.022 0.000 1.043 226 T CB 0.959 69.815 68.868 -0.020 0.000 1.447 226 T HN 0.908 nan 8.240 nan 0.000 0.491 227 T N 1.228 115.753 114.554 -0.048 0.000 2.788 227 T HA 0.689 5.039 4.350 0.001 0.000 0.287 227 T C 0.160 174.820 174.700 -0.067 0.000 1.007 227 T CA -0.601 61.457 62.100 -0.070 0.000 1.005 227 T CB 0.222 69.064 68.868 -0.043 0.000 1.012 227 T HN 0.538 nan 8.240 nan 0.000 0.530 228 I N 2.062 122.586 120.570 -0.076 0.000 2.390 228 I HA 0.233 4.404 4.170 0.001 0.000 0.283 228 I C 0.680 176.741 176.117 -0.094 0.000 1.016 228 I CA -0.578 60.672 61.300 -0.085 0.000 1.151 228 I CB 1.834 39.789 38.000 -0.075 0.000 1.293 228 I HN 0.730 nan 8.210 nan 0.000 0.458 229 S N 5.319 120.930 115.700 -0.149 0.000 2.492 229 S HA 0.263 4.734 4.470 0.001 0.000 0.218 229 S C 0.018 174.305 174.600 -0.521 0.000 1.016 229 S CA 0.159 58.215 58.200 -0.240 0.000 0.916 229 S CB 0.234 63.300 63.200 -0.223 0.000 0.791 229 S HN 0.464 nan 8.310 nan 0.000 0.513 230 L N 0.637 121.604 121.223 -0.428 0.000 2.545 230 L HA 0.560 4.901 4.340 0.001 0.000 0.258 230 L C -2.048 174.693 176.870 -0.215 0.000 0.942 230 L CA -0.424 54.148 54.840 -0.446 0.000 0.855 230 L CB 1.513 43.172 42.059 -0.668 0.000 1.374 230 L HN -0.013 nan 8.230 nan 0.000 0.411 231 I N 4.697 125.189 120.570 -0.130 0.000 2.378 231 I HA 0.510 4.681 4.170 0.001 0.000 0.291 231 I C -0.806 175.302 176.117 -0.016 0.000 0.992 231 I CA -0.859 60.408 61.300 -0.055 0.000 1.154 231 I CB 1.899 39.884 38.000 -0.024 0.000 1.315 231 I HN 0.253 nan 8.210 nan 0.000 0.448 232 V N 5.780 125.693 119.914 -0.003 0.000 2.334 232 V HA 0.191 4.312 4.120 0.001 0.000 0.281 232 V C -0.423 175.705 176.094 0.057 0.000 1.016 232 V CA -0.636 61.679 62.300 0.025 0.000 0.832 232 V CB 1.005 32.825 31.823 -0.005 0.000 0.999 232 V HN 0.583 nan 8.190 nan 0.000 0.439 233 H N 5.659 124.736 119.070 0.011 0.000 2.652 233 H HA 0.500 5.057 4.556 0.001 0.000 0.298 233 H C -0.537 174.816 175.328 0.042 0.000 1.076 233 H CA -0.425 55.632 56.048 0.014 0.000 1.360 233 H CB 0.818 30.588 29.762 0.013 0.000 1.421 233 H HN 0.571 nan 8.280 nan 0.000 0.464 234 L N 5.090 126.005 121.223 -0.513 0.000 2.295 234 L HA 0.233 4.574 4.340 0.001 0.000 0.288 234 L C 0.277 176.910 176.870 -0.395 0.000 1.079 234 L CA -0.224 54.423 54.840 -0.322 0.000 0.830 234 L CB 0.579 42.489 42.059 -0.248 0.000 1.200 234 L HN 0.660 nan 8.230 nan 0.000 0.438 235 E N 2.584 122.727 120.200 -0.096 0.000 2.227 235 E HA 0.242 4.593 4.350 0.001 0.000 0.268 235 E C -0.611 176.115 176.600 0.210 0.000 0.990 235 E CA -0.672 55.767 56.400 0.065 0.000 0.856 235 E CB 1.293 31.155 29.700 0.271 0.000 1.159 235 E HN 0.352 nan 8.360 nan 0.000 0.401 236 N N 2.178 121.008 118.700 0.216 0.000 2.444 236 N HA 0.127 4.867 4.740 0.001 0.000 0.271 236 N C -1.524 174.173 175.510 0.311 0.000 1.069 236 N CA -0.399 52.826 53.050 0.291 0.000 0.965 236 N CB 0.337 38.954 38.487 0.217 0.000 1.092 236 N HN 0.485 nan 8.380 nan 0.000 0.476 237 W N 4.876 126.276 121.300 0.166 0.000 2.712 237 W HA 0.008 4.669 4.660 0.001 0.000 0.345 237 W C 0.176 176.780 176.519 0.141 0.000 1.424 237 W CA -0.110 57.327 57.345 0.152 0.000 1.375 237 W CB -0.059 29.419 29.460 0.030 0.000 1.483 237 W HN 0.445 nan 8.180 nan 0.000 0.561 238 T N 3.811 118.293 114.554 -0.121 0.000 2.943 238 T HA 0.391 4.741 4.350 0.001 0.000 0.284 238 T C -1.999 172.273 174.700 -0.712 0.000 1.015 238 T CA -1.760 60.238 62.100 -0.170 0.000 1.042 238 T CB 1.751 70.539 68.868 -0.133 0.000 1.055 238 T HN 0.196 nan 8.240 nan 0.000 0.500 239 P HA 0.120 nan 4.420 nan 0.000 0.231 239 P C -0.299 176.874 177.300 -0.212 0.000 1.168 239 P CA 0.363 63.332 63.100 -0.218 0.000 0.779 239 P CB 0.061 31.838 31.700 0.128 0.000 0.844 240 D N 2.497 122.786 120.400 -0.186 0.000 2.339 240 D HA 0.116 4.756 4.640 0.001 0.000 0.256 240 D C -0.119 176.030 176.300 -0.252 0.000 1.214 240 D CA 0.271 54.172 54.000 -0.164 0.000 0.877 240 D CB 0.195 40.928 40.800 -0.111 0.000 1.111 240 D HN 0.033 nan 8.370 nan 0.000 0.478 241 K N 0.336 120.597 120.400 -0.233 0.000 4.657 241 K HA -0.087 4.234 4.320 0.001 0.000 0.907 241 K C -0.326 176.066 176.600 -0.347 0.000 1.527 241 K CA 0.051 56.155 56.287 -0.305 0.000 1.438 241 K CB -1.707 30.549 32.500 -0.406 0.000 2.735 241 K HN 0.576 nan 8.250 nan 0.000 0.233 242 T N 0.705 115.155 114.554 -0.173 0.000 3.783 242 T HA 0.454 4.805 4.350 0.001 0.000 0.262 242 T C 0.410 175.149 174.700 0.066 0.000 1.381 242 T CA -0.668 61.424 62.100 -0.014 0.000 1.155 242 T CB -0.793 68.093 68.868 0.031 0.000 1.256 242 T HN 0.348 nan 8.240 nan 0.000 0.807 243 F N 0.071 119.971 119.950 -0.084 0.000 1.414 243 F HA -0.219 4.309 4.527 0.001 0.000 0.086 243 F C 0.802 176.592 175.800 -0.017 0.000 0.177 243 F CA 0.476 58.449 58.000 -0.045 0.000 0.327 243 F CB -0.214 38.765 39.000 -0.036 0.000 0.720 243 F HN 0.394 nan 8.300 nan 0.000 0.660 244 D N 1.957 122.480 120.400 0.205 0.000 2.426 244 D HA 0.030 4.670 4.640 0.001 0.000 0.261 244 D C 1.083 177.449 176.300 0.110 0.000 1.245 244 D CA 0.390 54.464 54.000 0.124 0.000 0.917 244 D CB 0.491 41.361 40.800 0.116 0.000 1.123 244 D HN 0.328 nan 8.370 nan 0.000 0.508 245 R N 2.764 123.306 120.500 0.071 0.000 2.206 245 R HA 0.194 4.534 4.340 0.001 0.000 0.198 245 R C 0.663 176.950 176.300 -0.020 0.000 0.986 245 R CA -0.123 55.995 56.100 0.031 0.000 1.029 245 R CB 0.412 30.733 30.300 0.034 0.000 0.966 245 R HN 0.347 nan 8.270 nan 0.000 0.487 246 L N -0.292 120.933 121.223 0.003 0.000 2.469 246 L HA 0.311 4.652 4.340 0.001 0.000 0.253 246 L C 1.227 178.105 176.870 0.014 0.000 1.143 246 L CA -0.314 54.522 54.840 -0.007 0.000 0.804 246 L CB 0.945 43.033 42.059 0.048 0.000 1.214 246 L HN 0.111 nan 8.230 nan 0.000 0.476 247 G N -1.126 107.685 108.800 0.018 0.000 3.496 247 G HA2 0.025 3.986 3.960 0.001 0.000 0.273 247 G HA3 0.025 3.986 3.960 0.001 0.000 0.273 247 G C 1.060 175.989 174.900 0.047 0.000 1.279 247 G CA 0.388 45.511 45.100 0.038 0.000 1.041 247 G HN 0.682 nan 8.290 nan 0.000 0.539 248 S N -0.398 115.330 115.700 0.047 0.000 2.425 248 S HA 0.188 4.659 4.470 0.001 0.000 0.225 248 S C 1.609 176.234 174.600 0.041 0.000 1.024 248 S CA 0.329 58.556 58.200 0.045 0.000 0.951 248 S CB -0.143 63.086 63.200 0.048 0.000 0.796 248 S HN 0.446 nan 8.310 nan 0.000 0.498 249 G N 0.881 109.706 108.800 0.042 0.000 2.464 249 G HA2 0.252 4.212 3.960 0.001 0.000 0.231 249 G HA3 0.252 4.212 3.960 0.001 0.000 0.231 249 G C -0.220 174.706 174.900 0.044 0.000 1.267 249 G CA -0.318 44.804 45.100 0.038 0.000 0.863 249 G HN 0.536 nan 8.290 nan 0.000 0.559 250 E N 1.434 121.656 120.200 0.036 0.000 4.230 250 E HA 0.043 4.394 4.350 0.001 0.000 0.216 250 E C 0.172 176.795 176.600 0.038 0.000 1.132 250 E CA -0.227 56.200 56.400 0.045 0.000 1.404 250 E CB 0.553 30.277 29.700 0.039 0.000 1.183 250 E HN 0.660 nan 8.360 nan 0.000 0.431 251 Q N 0.794 120.614 119.800 0.033 0.000 2.539 251 Q HA 0.089 4.429 4.340 0.001 0.000 0.268 251 Q C 0.380 176.396 176.000 0.026 0.000 1.109 251 Q CA 0.897 56.711 55.803 0.018 0.000 0.968 251 Q CB 0.663 29.408 28.738 0.013 0.000 1.309 251 Q HN 0.171 nan 8.270 nan 0.000 0.497 252 T N -0.733 113.826 114.554 0.009 0.000 2.840 252 T HA 0.366 4.717 4.350 0.001 0.000 0.317 252 T C -2.012 172.682 174.700 -0.010 0.000 1.401 252 T CA -0.755 61.352 62.100 0.011 0.000 1.028 252 T CB 1.999 70.877 68.868 0.017 0.000 1.317 252 T HN 0.591 nan 8.240 nan 0.000 0.495 253 Q N 2.471 122.263 119.800 -0.012 0.000 2.345 253 Q HA 0.606 4.947 4.340 0.001 0.000 0.275 253 Q C -1.650 174.338 176.000 -0.020 0.000 1.063 253 Q CA -0.826 54.959 55.803 -0.029 0.000 0.819 253 Q CB 2.037 30.748 28.738 -0.043 0.000 1.356 253 Q HN 0.736 nan 8.270 nan 0.000 0.418 254 L N 4.603 125.810 121.223 -0.027 0.000 2.292 254 L HA 0.515 4.856 4.340 0.001 0.000 0.284 254 L C -0.638 176.211 176.870 -0.036 0.000 1.065 254 L CA -0.286 54.543 54.840 -0.018 0.000 0.806 254 L CB 0.918 42.963 42.059 -0.023 0.000 1.175 254 L HN 0.563 nan 8.230 nan 0.000 0.431 255 I N 4.054 124.619 120.570 -0.008 0.000 2.478 255 I HA 0.213 4.384 4.170 0.001 0.000 0.287 255 I C -0.387 175.782 176.117 0.087 0.000 1.042 255 I CA -0.653 60.632 61.300 -0.025 0.000 1.067 255 I CB 1.426 39.445 38.000 0.032 0.000 1.233 255 I HN 0.547 nan 8.210 nan 0.000 0.431 256 F N 5.460 125.414 119.950 0.006 0.000 3.019 256 F HA -0.363 4.165 4.527 0.001 0.000 0.259 256 F C 0.810 176.616 175.800 0.011 0.000 0.976 256 F CA 1.126 59.134 58.000 0.013 0.000 0.876 256 F CB -1.123 37.892 39.000 0.024 0.000 0.784 256 F HN 0.740 nan 8.300 nan 0.000 0.786 257 D N -3.556 116.927 120.400 0.137 0.000 2.337 257 D HA -0.189 4.452 4.640 0.001 0.000 0.194 257 D C 0.197 176.545 176.300 0.080 0.000 1.448 257 D CA 1.386 55.446 54.000 0.100 0.000 1.699 257 D CB -0.917 39.949 40.800 0.110 0.000 1.398 257 D HN 0.223 nan 8.370 nan 0.000 0.553 258 V N 2.822 122.796 119.914 0.100 0.000 2.521 258 V HA 0.310 4.431 4.120 0.001 0.000 0.286 258 V C -1.949 174.174 176.094 0.049 0.000 1.034 258 V CA -0.603 61.739 62.300 0.069 0.000 1.045 258 V CB 0.931 32.795 31.823 0.070 0.000 0.974 258 V HN 0.027 nan 8.190 nan 0.000 0.480 259 P HA 0.244 nan 4.420 nan 0.000 0.262 259 P C -0.436 176.884 177.300 0.034 0.000 1.620 259 P CA -0.212 62.905 63.100 0.029 0.000 1.089 259 P CB 0.689 32.405 31.700 0.027 0.000 1.601 260 V N 6.500 126.428 119.914 0.023 0.000 2.555 260 V HA 0.158 4.278 4.120 0.001 0.000 0.286 260 V C -1.827 174.280 176.094 0.021 0.000 1.044 260 V CA -1.646 60.665 62.300 0.017 0.000 1.026 260 V CB 0.330 32.148 31.823 -0.007 0.000 0.981 260 V HN 0.361 nan 8.190 nan 0.000 0.480 261 P HA 0.242 nan 4.420 nan 0.000 0.269 261 P C -0.739 176.571 177.300 0.017 0.000 1.215 261 P CA -0.169 62.977 63.100 0.077 0.000 0.780 261 P CB 0.489 32.320 31.700 0.219 0.000 0.898 262 K N 2.122 122.546 120.400 0.040 0.000 2.542 262 K HA 0.627 4.947 4.320 0.001 0.000 0.259 262 K C -1.917 174.719 176.600 0.059 0.000 0.932 262 K CA -0.758 55.545 56.287 0.027 0.000 0.820 262 K CB 1.495 34.002 32.500 0.011 0.000 1.345 262 K HN 0.275 nan 8.250 nan 0.000 0.432 263 I N 1.000 121.613 120.570 0.071 0.000 2.934 263 I HA 0.505 4.676 4.170 0.001 0.000 0.306 263 I C -1.478 174.721 176.117 0.138 0.000 1.110 263 I CA -0.208 61.152 61.300 0.100 0.000 1.019 263 I CB 2.734 40.793 38.000 0.097 0.000 1.227 263 I HN 0.618 nan 8.210 nan 0.000 0.434 264 T N 5.493 120.156 114.554 0.182 0.000 2.906 264 T HA 0.578 4.929 4.350 0.001 0.000 0.302 264 T C -0.986 173.894 174.700 0.299 0.000 1.002 264 T CA -0.461 61.796 62.100 0.263 0.000 0.988 264 T CB 0.965 70.002 68.868 0.282 0.000 0.972 264 T HN 0.561 nan 8.240 nan 0.000 0.447 265 V N 2.269 122.289 119.914 0.178 0.000 2.547 265 V HA 0.826 4.947 4.120 0.001 0.000 0.299 265 V C -2.658 173.441 176.094 0.009 0.000 1.040 265 V CA -3.032 59.296 62.300 0.046 0.000 0.913 265 V CB 1.433 33.263 31.823 0.012 0.000 0.992 265 V HN 0.519 nan 8.190 nan 0.000 0.449 266 P HA 0.264 nan 4.420 nan 0.000 0.275 266 P C -1.126 176.244 177.300 0.116 0.000 1.227 266 P CA -0.019 63.003 63.100 -0.130 0.000 0.781 266 P CB 0.965 32.449 31.700 -0.360 0.000 0.906 267 F N 3.066 123.053 119.950 0.061 0.000 2.458 267 F HA 0.611 5.139 4.527 0.002 0.000 0.330 267 F C -0.049 175.789 175.800 0.063 0.000 1.082 267 F CA -0.620 57.402 58.000 0.037 0.000 0.995 267 F CB 1.607 40.618 39.000 0.018 0.000 1.170 267 F HN 0.273 nan 8.300 nan 0.000 0.478 268 K N 6.465 126.323 120.400 -0.903 0.000 2.633 268 K HA 0.219 4.539 4.320 0.001 0.000 0.320 268 K C 0.517 176.722 176.600 -0.658 0.000 1.312 268 K CA 0.205 56.072 56.287 -0.701 0.000 1.081 268 K CB 0.860 33.147 32.500 -0.355 0.000 1.406 268 K HN 0.738 nan 8.250 nan 0.000 0.519 269 V N 1.115 120.557 119.914 -0.787 0.000 2.354 269 V HA -0.365 3.756 4.120 0.001 0.000 0.250 269 V C 1.553 177.530 176.094 -0.194 0.000 1.088 269 V CA 2.577 64.659 62.300 -0.363 0.000 1.104 269 V CB -1.518 30.176 31.823 -0.216 0.000 0.847 269 V HN 0.730 nan 8.190 nan 0.000 0.468 270 G N 0.554 109.240 108.800 -0.191 0.000 2.843 270 G HA2 0.004 3.965 3.960 0.001 0.000 0.205 270 G HA3 0.004 3.965 3.960 0.001 0.000 0.205 270 G C 0.714 175.548 174.900 -0.110 0.000 1.160 270 G CA 0.502 45.524 45.100 -0.130 0.000 0.819 270 G HN 0.892 nan 8.290 nan 0.000 0.516 271 R N -0.387 120.043 120.500 -0.116 0.000 2.732 271 R HA 0.384 4.724 4.340 0.001 0.000 0.278 271 R C -0.709 175.584 176.300 -0.012 0.000 0.976 271 R CA -0.847 55.211 56.100 -0.070 0.000 0.963 271 R CB 0.879 31.127 30.300 -0.085 0.000 1.150 271 R HN 0.133 nan 8.270 nan 0.000 0.478 272 N N 4.208 122.911 118.700 0.004 0.000 2.511 272 N HA 0.158 4.899 4.740 0.001 0.000 0.249 272 N C 0.332 175.864 175.510 0.037 0.000 0.971 272 N CA -0.353 52.711 53.050 0.024 0.000 0.938 272 N CB 0.852 39.347 38.487 0.013 0.000 1.131 272 N HN 0.554 nan 8.380 nan 0.000 0.505 273 L N 2.933 124.192 121.223 0.060 0.000 2.179 273 L HA 0.047 4.388 4.340 0.001 0.000 0.208 273 L C 2.560 179.450 176.870 0.032 0.000 1.096 273 L CA 0.695 55.571 54.840 0.059 0.000 0.779 273 L CB -0.382 41.726 42.059 0.082 0.000 0.922 273 L HN 0.620 nan 8.230 nan 0.000 0.443 274 A N 0.345 123.182 122.820 0.029 0.000 1.948 274 A HA -0.233 4.087 4.320 0.001 0.000 0.220 274 A C 2.254 179.856 177.584 0.029 0.000 1.177 274 A CA 1.560 53.611 52.037 0.023 0.000 0.636 274 A CB -0.533 18.483 19.000 0.028 0.000 0.815 274 A HN 0.303 nan 8.150 nan 0.000 0.449 275 I N -0.406 120.185 120.570 0.035 0.000 2.353 275 I HA -0.123 4.048 4.170 0.001 0.000 0.248 275 I C 1.962 178.101 176.117 0.037 0.000 1.119 275 I CA 1.041 62.366 61.300 0.043 0.000 1.417 275 I CB -0.579 37.442 38.000 0.036 0.000 1.078 275 I HN 0.168 nan 8.210 nan 0.000 0.421 276 I N 0.798 121.383 120.570 0.026 0.000 2.202 276 I HA -0.232 3.939 4.170 0.001 0.000 0.242 276 I C 2.547 178.676 176.117 0.020 0.000 1.091 276 I CA 1.388 62.701 61.300 0.022 0.000 1.368 276 I CB -0.995 37.016 38.000 0.019 0.000 1.058 276 I HN 0.101 nan 8.210 nan 0.000 0.410 277 I N 0.369 120.944 120.570 0.008 0.000 2.202 277 I HA -0.261 3.910 4.170 0.001 0.000 0.242 277 I C 2.442 178.550 176.117 -0.016 0.000 1.091 277 I CA 1.187 62.478 61.300 -0.014 0.000 1.368 277 I CB -0.342 37.634 38.000 -0.040 0.000 1.058 277 I HN 0.236 nan 8.210 nan 0.000 0.410 278 E N 0.182 120.377 120.200 -0.009 0.000 2.049 278 E HA -0.233 4.117 4.350 0.001 0.000 0.198 278 E C 2.325 178.989 176.600 0.107 0.000 1.007 278 E CA 1.884 58.308 56.400 0.040 0.000 0.809 278 E CB -0.158 29.611 29.700 0.115 0.000 0.749 278 E HN 0.277 nan 8.360 nan 0.000 0.450 279 V N 1.168 121.130 119.914 0.079 0.000 2.407 279 V HA -0.276 3.845 4.120 0.001 0.000 0.248 279 V C 2.289 178.422 176.094 0.065 0.000 1.055 279 V CA 1.693 64.032 62.300 0.066 0.000 1.049 279 V CB -0.776 31.074 31.823 0.045 0.000 0.662 279 V HN 0.339 nan 8.190 nan 0.000 0.455 280 A N 0.308 123.160 122.820 0.054 0.000 1.892 280 A HA -0.220 4.100 4.320 0.001 0.000 0.218 280 A C 2.471 180.113 177.584 0.097 0.000 1.188 280 A CA 2.480 54.557 52.037 0.067 0.000 0.631 280 A CB -0.960 18.065 19.000 0.041 0.000 0.822 280 A HN 0.590 nan 8.150 nan 0.000 0.447 281 A N -0.792 122.070 122.820 0.070 0.000 1.883 281 A HA -0.175 4.146 4.320 0.001 0.000 0.217 281 A C 2.316 179.996 177.584 0.160 0.000 1.186 281 A CA 2.020 54.117 52.037 0.100 0.000 0.624 281 A CB -0.567 18.466 19.000 0.056 0.000 0.822 281 A HN 0.552 nan 8.150 nan 0.000 0.444 282 M N -0.905 118.766 119.600 0.119 0.000 2.086 282 M HA -0.168 4.313 4.480 0.001 0.000 0.261 282 M C 2.248 178.579 176.300 0.052 0.000 1.067 282 M CA 1.784 57.109 55.300 0.043 0.000 1.116 282 M CB -0.567 32.012 32.600 -0.035 0.000 1.348 282 M HN 0.629 nan 8.290 nan 0.000 0.407 283 N N 0.010 118.753 118.700 0.072 0.000 2.149 283 N HA -0.205 4.535 4.740 0.001 0.000 0.188 283 N C 1.733 177.306 175.510 0.105 0.000 1.019 283 N CA 1.240 54.334 53.050 0.073 0.000 0.857 283 N CB -0.004 38.528 38.487 0.076 0.000 0.997 283 N HN 0.240 nan 8.380 nan 0.000 0.426 284 F N 1.854 121.815 119.950 0.019 0.000 2.186 284 F HA -0.063 4.465 4.527 0.001 0.000 0.299 284 F C 2.622 178.438 175.800 0.027 0.000 1.090 284 F CA 1.015 59.030 58.000 0.025 0.000 1.307 284 F CB -0.149 38.865 39.000 0.023 0.000 1.019 284 F HN -0.075 nan 8.300 nan 0.000 0.489 285 R N 0.664 121.252 120.500 0.147 0.000 2.073 285 R HA -0.006 4.335 4.340 0.001 0.000 0.229 285 R C 2.328 178.609 176.300 -0.032 0.000 1.120 285 R CA 1.267 57.389 56.100 0.037 0.000 0.967 285 R CB -0.727 29.633 30.300 0.100 0.000 0.862 285 R HN 0.283 nan 8.270 nan 0.000 0.436 286 A N 1.796 124.609 122.820 -0.012 0.000 1.842 286 A HA -0.249 4.072 4.320 0.001 0.000 0.217 286 A C 1.998 179.627 177.584 0.074 0.000 1.206 286 A CA 2.082 54.132 52.037 0.021 0.000 0.630 286 A CB -0.731 18.270 19.000 0.002 0.000 0.839 286 A HN 0.433 nan 8.150 nan 0.000 0.447 287 K N 0.004 120.403 120.400 -0.002 0.000 2.107 287 K HA -0.216 4.105 4.320 0.001 0.000 0.211 287 K C 2.289 178.819 176.600 -0.117 0.000 1.049 287 K CA 1.961 58.216 56.287 -0.054 0.000 0.927 287 K CB -0.399 32.040 32.500 -0.100 0.000 0.714 287 K HN 0.714 nan 8.250 nan 0.000 0.452 288 S N 0.102 115.667 115.700 -0.225 0.000 2.507 288 S HA -0.052 4.419 4.470 0.001 0.000 0.235 288 S C 1.661 176.211 174.600 -0.084 0.000 0.988 288 S CA 0.834 58.897 58.200 -0.228 0.000 0.944 288 S CB -0.030 62.948 63.200 -0.369 0.000 0.762 288 S HN 0.231 nan 8.310 nan 0.000 0.526 289 M N 0.372 119.970 119.600 -0.004 0.000 2.333 289 M HA 0.312 4.793 4.480 0.001 0.000 0.257 289 M C 1.335 177.664 176.300 0.048 0.000 1.078 289 M CA 0.518 55.866 55.300 0.081 0.000 1.005 289 M CB 0.851 33.564 32.600 0.188 0.000 1.444 289 M HN 0.581 nan 8.290 nan 0.000 0.496 290 G N 0.303 109.091 108.800 -0.021 0.000 2.157 290 G HA2 -0.259 3.702 3.960 0.001 0.000 0.239 290 G HA3 -0.259 3.702 3.960 0.001 0.000 0.239 290 G C -0.497 174.266 174.900 -0.228 0.000 0.982 290 G CA -0.445 44.565 45.100 -0.151 0.000 0.650 290 G HN 0.451 nan 8.290 nan 0.000 0.527 291 Y N 0.968 121.247 120.300 -0.034 0.000 2.434 291 Y HA 0.586 5.137 4.550 0.001 0.000 0.341 291 Y C 0.380 176.268 175.900 -0.020 0.000 0.965 291 Y CA -1.193 56.894 58.100 -0.021 0.000 1.205 291 Y CB 1.583 40.030 38.460 -0.021 0.000 1.121 291 Y HN 0.061 nan 8.280 nan 0.000 0.507 292 D N 2.920 123.377 120.400 0.094 0.000 2.891 292 D HA 0.263 4.904 4.640 0.001 0.000 0.332 292 D C 1.428 177.772 176.300 0.073 0.000 1.369 292 D CA 0.453 54.490 54.000 0.061 0.000 0.827 292 D CB 0.243 41.057 40.800 0.023 0.000 1.141 292 D HN 0.668 nan 8.370 nan 0.000 0.464 293 A N -0.139 122.734 122.820 0.089 0.000 1.556 293 A HA -0.432 3.888 4.320 0.001 0.000 0.339 293 A C 2.151 179.804 177.584 0.114 0.000 4.142 293 A CA 3.078 55.168 52.037 0.088 0.000 0.907 293 A CB -1.534 17.500 19.000 0.057 0.000 0.732 293 A HN 0.448 nan 8.150 nan 0.000 0.579 294 T N -0.440 114.169 114.554 0.092 0.000 2.652 294 T HA -0.187 4.164 4.350 0.001 0.000 0.267 294 T C 1.830 176.632 174.700 0.170 0.000 1.039 294 T CA 1.819 63.995 62.100 0.125 0.000 1.153 294 T CB -0.297 68.621 68.868 0.083 0.000 0.863 294 T HN 0.716 nan 8.240 nan 0.000 0.428 295 K N 0.492 120.953 120.400 0.103 0.000 2.097 295 K HA -0.056 4.265 4.320 0.001 0.000 0.206 295 K C 2.598 179.245 176.600 0.077 0.000 1.049 295 K CA 1.327 57.658 56.287 0.074 0.000 0.933 295 K CB -0.369 32.151 32.500 0.034 0.000 0.717 295 K HN 0.242 nan 8.250 nan 0.000 0.442 296 T N 1.050 115.664 114.554 0.100 0.000 2.788 296 T HA -0.142 4.209 4.350 0.001 0.000 0.268 296 T C 1.397 176.173 174.700 0.126 0.000 1.044 296 T CA 1.113 63.271 62.100 0.098 0.000 1.139 296 T CB -0.245 68.687 68.868 0.107 0.000 0.867 296 T HN 0.243 nan 8.240 nan 0.000 0.454 297 F N 1.622 121.584 119.950 0.020 0.000 2.113 297 F HA -0.040 4.488 4.527 0.001 0.000 0.297 297 F C 2.300 178.107 175.800 0.012 0.000 1.103 297 F CA 1.315 59.326 58.000 0.018 0.000 1.248 297 F CB -0.076 38.935 39.000 0.019 0.000 0.999 297 F HN 0.130 nan 8.300 nan 0.000 0.475 298 E N 0.630 120.803 120.200 -0.046 0.000 2.023 298 E HA -0.268 4.083 4.350 0.001 0.000 0.196 298 E C 2.035 178.508 176.600 -0.212 0.000 1.003 298 E CA 1.886 58.186 56.400 -0.167 0.000 0.809 298 E CB -0.248 29.451 29.700 -0.002 0.000 0.755 298 E HN 0.363 nan 8.360 nan 0.000 0.449 299 K N 0.256 120.594 120.400 -0.104 0.000 2.293 299 K HA -0.176 4.144 4.320 0.001 0.000 0.204 299 K C 0.625 177.155 176.600 -0.117 0.000 1.045 299 K CA 1.368 57.602 56.287 -0.088 0.000 0.933 299 K CB -0.151 32.334 32.500 -0.025 0.000 0.736 299 K HN 0.115 nan 8.250 nan 0.000 0.463 300 N N -0.186 118.425 118.700 -0.148 0.000 2.238 300 N HA 0.102 4.843 4.740 0.001 0.000 0.235 300 N C 0.800 176.174 175.510 -0.226 0.000 1.209 300 N CA -0.134 52.856 53.050 -0.101 0.000 0.879 300 N CB 0.364 38.891 38.487 0.066 0.000 1.136 300 N HN -0.019 nan 8.380 nan 0.000 0.517 301 L N 0.423 121.414 121.223 -0.387 0.000 1.978 301 L HA -0.277 4.063 4.340 0.001 0.000 0.218 301 L C 1.383 178.117 176.870 -0.227 0.000 1.075 301 L CA 1.697 56.282 54.840 -0.425 0.000 0.767 301 L CB -0.183 41.617 42.059 -0.432 0.000 0.890 301 L HN 0.247 nan 8.230 nan 0.000 0.434 302 N N -0.594 117.967 118.700 -0.231 0.000 2.037 302 N HA -0.255 4.486 4.740 0.001 0.000 0.196 302 N C 1.681 177.119 175.510 -0.120 0.000 1.034 302 N CA 1.646 54.579 53.050 -0.194 0.000 0.861 302 N CB -0.897 37.438 38.487 -0.254 0.000 1.039 302 N HN 0.481 nan 8.380 nan 0.000 0.427 303 H N 0.666 119.710 119.070 -0.043 0.000 2.387 303 H HA -0.038 4.519 4.556 0.001 0.000 0.299 303 H C 2.212 177.550 175.328 0.018 0.000 1.099 303 H CA 0.583 56.625 56.048 -0.010 0.000 1.315 303 H CB -0.422 29.329 29.762 -0.019 0.000 1.380 303 H HN 0.205 nan 8.280 nan 0.000 0.513 304 L N 0.259 121.542 121.223 0.101 0.000 2.034 304 L HA -0.074 4.267 4.340 0.001 0.000 0.203 304 L C 2.221 179.141 176.870 0.082 0.000 1.074 304 L CA 0.852 55.736 54.840 0.073 0.000 0.748 304 L CB -0.350 41.722 42.059 0.022 0.000 0.905 304 L HN 0.164 nan 8.230 nan 0.000 0.439 305 I N 0.468 121.052 120.570 0.023 0.000 2.953 305 I HA -0.254 3.916 4.170 0.001 0.000 0.271 305 I C 1.863 178.000 176.117 0.034 0.000 1.286 305 I CA 1.172 62.484 61.300 0.020 0.000 1.449 305 I CB -0.283 37.703 38.000 -0.023 0.000 1.086 305 I HN 0.474 nan 8.210 nan 0.000 0.483 306 E N -0.604 119.632 120.200 0.059 0.000 2.052 306 E HA -0.171 4.180 4.350 0.001 0.000 0.192 306 E C 1.986 178.644 176.600 0.097 0.000 0.958 306 E CA 0.153 56.595 56.400 0.070 0.000 0.835 306 E CB -0.321 29.432 29.700 0.087 0.000 0.811 306 E HN 0.402 nan 8.360 nan 0.000 0.462 307 H N 1.228 120.320 119.070 0.037 0.000 2.472 307 H HA -0.123 4.434 4.556 0.001 0.000 0.296 307 H C 0.424 175.767 175.328 0.026 0.000 1.120 307 H CA 1.330 57.396 56.048 0.031 0.000 1.250 307 H CB 0.102 29.886 29.762 0.035 0.000 1.366 307 H HN 0.000 nan 8.280 nan 0.000 0.524 308 N N 0.482 119.291 118.700 0.181 0.000 2.451 308 N HA 0.066 4.807 4.740 0.001 0.000 0.264 308 N C 0.352 175.891 175.510 0.048 0.000 1.167 308 N CA 0.007 53.129 53.050 0.120 0.000 0.898 308 N CB 0.424 38.996 38.487 0.141 0.000 1.176 308 N HN 0.477 nan 8.380 nan 0.000 0.507 309 E N -0.742 119.467 120.200 0.015 0.000 2.571 309 E HA 0.097 4.448 4.350 0.001 0.000 0.222 309 E C 0.034 176.618 176.600 -0.027 0.000 0.904 309 E CA 0.028 56.428 56.400 0.000 0.000 1.157 309 E CB 0.542 30.245 29.700 0.006 0.000 1.158 309 E HN 0.193 nan 8.360 nan 0.000 0.540 310 E N 2.242 122.402 120.200 -0.066 0.000 2.705 310 E HA 0.004 4.354 4.350 0.001 0.000 0.272 310 E C -0.430 176.107 176.600 -0.104 0.000 1.528 310 E CA 0.514 56.847 56.400 -0.111 0.000 1.750 310 E CB -0.250 29.319 29.700 -0.218 0.000 1.439 310 E HN 0.231 nan 8.360 nan 0.000 0.449 311 T N 0.000 114.522 114.554 -0.054 0.000 3.816 311 T HA 0.000 4.351 4.350 0.001 0.000 0.228 311 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 311 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 311 T HN 0.000 nan 8.240 nan 0.000 0.658