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 3f05_1_A DATA FIRST_RESID 8 DATA SEQUENCE GGGGILDSMV XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXEKLGKLQY SLDYDFQNNQ DATA SEQUENCE LLVGIIQAAE LPALDXXGTS DPYVKVFLLP DKKKKFETKV HRKTLNPVFN DATA SEQUENCE EQFTFKVPYS ELGGKTLVMA VYDFDRFSKH DIIGEFKVPM NTVDFGHVTE DATA SEQUENCE EWRDLQSA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 4.192 3.960 0.386 0.000 0.244 8 G C 0.000 174.899 174.900 -0.001 0.000 0.946 8 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 9 G N 0.018 108.818 108.800 -0.001 0.000 2.992 9 G HA2 0.071 4.262 3.960 0.386 0.000 0.229 9 G HA3 0.071 4.262 3.960 0.386 0.000 0.229 9 G C 1.586 176.485 174.900 -0.002 0.000 1.969 9 G CA 1.124 46.223 45.100 -0.002 0.000 1.603 9 G HN 1.418 nan 8.290 nan 0.000 0.573 10 G N 1.133 109.932 108.800 -0.001 0.000 2.422 10 G HA2 0.235 4.427 3.960 0.386 0.000 0.218 10 G HA3 0.235 4.427 3.960 0.386 0.000 0.218 10 G C 1.846 176.746 174.900 -0.001 0.000 1.146 10 G CA 2.270 47.370 45.100 -0.001 0.000 0.769 10 G HN 1.668 nan 8.290 nan 0.000 0.547 11 G N 1.005 109.805 108.800 -0.001 0.000 2.422 11 G HA2 -0.139 4.053 3.960 0.386 0.000 0.218 11 G HA3 -0.139 4.053 3.960 0.386 0.000 0.218 11 G C 1.643 176.542 174.900 -0.001 0.000 1.146 11 G CA 0.835 45.934 45.100 -0.000 0.000 0.769 11 G HN 0.318 nan 8.290 nan 0.000 0.547 12 I N 0.918 121.487 120.570 -0.001 0.000 2.202 12 I HA -0.056 4.346 4.170 0.386 0.000 0.242 12 I C 2.845 178.961 176.117 -0.002 0.000 1.091 12 I CA 0.760 62.059 61.300 -0.002 0.000 1.368 12 I CB -1.167 36.831 38.000 -0.002 0.000 1.058 12 I HN 0.161 nan 8.210 nan 0.000 0.410 13 L N 0.407 121.629 121.223 -0.002 0.000 2.079 13 L HA -0.249 4.322 4.340 0.386 0.000 0.210 13 L C 2.233 179.102 176.870 -0.002 0.000 1.081 13 L CA 1.607 56.445 54.840 -0.002 0.000 0.752 13 L CB -0.698 41.360 42.059 -0.002 0.000 0.896 13 L HN 0.224 nan 8.230 nan 0.000 0.433 14 D N -0.298 120.102 120.400 -0.001 0.000 2.263 14 D HA -0.156 4.715 4.640 0.386 0.000 0.208 14 D C 2.232 178.532 176.300 0.000 0.000 0.971 14 D CA 1.226 55.227 54.000 0.000 0.000 0.867 14 D CB 0.158 40.959 40.800 0.001 0.000 0.929 14 D HN 0.308 nan 8.370 nan 0.000 0.492 15 S N -1.100 114.600 115.700 -0.000 0.000 2.496 15 S HA 0.032 4.733 4.470 0.386 0.000 0.224 15 S C 1.038 175.637 174.600 -0.001 0.000 0.996 15 S CA -0.252 57.948 58.200 -0.000 0.000 0.927 15 S CB -0.227 62.972 63.200 -0.000 0.000 0.774 15 S HN 0.010 nan 8.310 nan 0.000 0.524 16 M N 2.266 121.865 119.600 -0.002 0.000 2.232 16 M HA 0.288 5.000 4.480 0.386 0.000 0.321 16 M C 0.661 176.960 176.300 -0.002 0.000 1.101 16 M CA -0.275 55.024 55.300 -0.003 0.000 1.181 16 M CB 0.271 32.868 32.600 -0.005 0.000 1.432 16 M HN 0.002 nan 8.290 nan 0.000 0.457 141 K N 2.548 122.947 120.400 -0.000 0.000 2.111 141 K HA 0.220 4.772 4.320 0.386 0.000 0.249 141 K C 0.145 176.749 176.600 0.007 0.000 1.157 141 K CA 0.156 56.443 56.287 -0.002 0.000 1.048 141 K CB -0.221 32.275 32.500 -0.007 0.000 1.498 141 K HN 0.475 nan 8.250 nan 0.000 0.344 142 L N 0.443 121.675 121.223 0.014 0.000 2.818 142 L HA 0.190 4.761 4.340 0.386 0.000 0.243 142 L C 0.838 177.734 176.870 0.042 0.000 1.185 142 L CA -0.391 54.464 54.840 0.025 0.000 0.988 142 L CB 0.031 42.103 42.059 0.022 0.000 1.292 142 L HN 0.749 nan 8.230 nan 0.000 0.519 143 G N 1.057 109.879 108.800 0.038 0.000 2.710 143 G HA2 -0.159 4.033 3.960 0.386 0.000 0.668 143 G HA3 -0.159 4.033 3.960 0.386 0.000 0.668 143 G C -0.873 174.080 174.900 0.088 0.000 1.320 143 G CA -0.808 44.328 45.100 0.061 0.000 0.860 143 G HN 0.176 nan 8.290 nan 0.000 0.538 144 K N -1.136 119.355 120.400 0.151 0.000 2.477 144 K HA 0.726 5.278 4.320 0.386 0.000 0.255 144 K C -1.232 175.622 176.600 0.424 0.000 0.952 144 K CA -0.911 55.521 56.287 0.242 0.000 0.826 144 K CB 2.654 35.288 32.500 0.224 0.000 1.331 144 K HN 0.638 nan 8.250 nan 0.000 0.437 145 L N 1.443 122.901 121.223 0.391 0.000 2.362 145 L HA 0.348 4.920 4.340 0.386 0.000 0.275 145 L C -1.089 175.876 176.870 0.159 0.000 0.998 145 L CA -0.166 54.884 54.840 0.350 0.000 0.820 145 L CB 1.932 44.240 42.059 0.415 0.000 1.270 145 L HN 0.612 nan 8.230 nan 0.000 0.415 146 Q N 3.600 123.241 119.800 -0.265 0.000 2.290 146 Q HA 0.458 5.029 4.340 0.386 0.000 0.259 146 Q C -1.830 174.080 176.000 -0.149 0.000 0.941 146 Q CA -0.619 54.785 55.803 -0.667 0.000 0.912 146 Q CB 1.304 29.077 28.738 -1.608 0.000 1.244 146 Q HN 0.672 nan 8.270 nan 0.000 0.441 147 Y N 0.162 120.368 120.300 -0.157 0.000 2.609 147 Y HA 0.771 5.553 4.550 0.385 0.000 0.342 147 Y C -1.314 174.574 175.900 -0.020 0.000 1.058 147 Y CA -1.063 57.028 58.100 -0.015 0.000 1.055 147 Y CB 1.228 39.757 38.460 0.115 0.000 1.292 147 Y HN 0.519 nan 8.280 nan 0.000 0.476 148 S N 2.044 117.731 115.700 -0.023 0.000 2.599 148 S HA 0.856 5.558 4.470 0.386 0.000 0.287 148 S C -1.906 172.799 174.600 0.175 0.000 1.105 148 S CA -0.690 57.461 58.200 -0.082 0.000 0.899 148 S CB 2.219 65.394 63.200 -0.042 0.000 1.100 148 S HN 1.059 nan 8.310 nan 0.000 0.482 149 L N 1.181 122.493 121.223 0.148 0.000 2.482 149 L HA 0.843 5.414 4.340 0.386 0.000 0.263 149 L C -2.156 174.863 176.870 0.248 0.000 0.957 149 L CA -0.029 54.972 54.840 0.268 0.000 0.836 149 L CB 2.237 44.509 42.059 0.354 0.000 1.324 149 L HN 1.008 nan 8.230 nan 0.000 0.406 150 D N 2.010 122.586 120.400 0.293 0.000 2.937 150 D HA 0.236 5.107 4.640 0.386 0.000 0.215 150 D C -2.019 174.429 176.300 0.248 0.000 1.274 150 D CA -0.133 54.043 54.000 0.293 0.000 0.869 150 D CB 1.251 42.149 40.800 0.164 0.000 1.675 150 D HN 0.383 nan 8.370 nan 0.000 0.538 151 Y N 2.576 122.969 120.300 0.155 0.000 2.350 151 Y HA 0.323 5.105 4.550 0.386 0.000 0.340 151 Y C -0.249 175.463 175.900 -0.314 0.000 1.006 151 Y CA -0.470 57.477 58.100 -0.255 0.000 1.166 151 Y CB 0.967 38.960 38.460 -0.778 0.000 1.168 151 Y HN 0.226 nan 8.280 nan 0.000 0.502 152 D N 5.695 125.624 120.400 -0.785 0.000 2.422 152 D HA 0.026 4.897 4.640 0.386 0.000 0.227 152 D C 0.112 176.118 176.300 -0.489 0.000 1.190 152 D CA 0.114 53.849 54.000 -0.443 0.000 0.905 152 D CB -0.060 40.547 40.800 -0.321 0.000 1.034 152 D HN 0.555 nan 8.370 nan 0.000 0.507 153 F N 1.759 121.707 119.950 -0.004 0.000 2.502 153 F HA -0.066 4.693 4.527 0.387 0.000 0.298 153 F C 2.217 178.041 175.800 0.040 0.000 1.111 153 F CA 0.366 58.438 58.000 0.121 0.000 1.445 153 F CB 0.089 39.157 39.000 0.113 0.000 1.081 153 F HN 0.324 nan 8.300 nan 0.000 0.558 154 Q N 0.070 119.953 119.800 0.139 0.000 2.083 154 Q HA -0.065 4.507 4.340 0.386 0.000 0.198 154 Q C 1.586 177.607 176.000 0.034 0.000 0.969 154 Q CA 1.347 57.196 55.803 0.077 0.000 0.838 154 Q CB -0.373 28.391 28.738 0.043 0.000 0.900 154 Q HN 0.290 nan 8.270 nan 0.000 0.436 155 N N -0.000 118.684 118.700 -0.026 0.000 2.254 155 N HA 0.065 5.037 4.740 0.386 0.000 0.190 155 N C -0.801 174.671 175.510 -0.063 0.000 1.107 155 N CA 0.138 53.161 53.050 -0.044 0.000 0.869 155 N CB 0.312 38.757 38.487 -0.069 0.000 0.983 155 N HN 0.260 nan 8.380 nan 0.000 0.487 156 N N 1.728 120.367 118.700 -0.102 0.000 2.726 156 N HA -0.194 4.778 4.740 0.386 0.000 0.253 156 N C -1.066 174.339 175.510 -0.175 0.000 1.059 156 N CA 0.382 53.406 53.050 -0.044 0.000 0.701 156 N CB -0.993 37.570 38.487 0.127 0.000 0.899 156 N HN 0.516 nan 8.380 nan 0.000 0.548 157 Q N -1.060 118.371 119.800 -0.615 0.000 2.391 157 Q HA 0.589 5.161 4.340 0.386 0.000 0.279 157 Q C -1.593 174.026 176.000 -0.634 0.000 1.028 157 Q CA -1.189 54.376 55.803 -0.396 0.000 0.836 157 Q CB 1.631 30.270 28.738 -0.165 0.000 1.414 157 Q HN 0.153 nan 8.270 nan 0.000 0.397 158 L N 2.582 123.718 121.223 -0.145 0.000 2.290 158 L HA 0.458 5.030 4.340 0.386 0.000 0.284 158 L C -1.471 175.495 176.870 0.160 0.000 1.078 158 L CA -0.204 54.662 54.840 0.044 0.000 0.815 158 L CB 0.807 43.015 42.059 0.249 0.000 1.162 158 L HN 0.670 nan 8.230 nan 0.000 0.435 159 L N 6.129 127.423 121.223 0.118 0.000 2.307 159 L HA 0.637 5.209 4.340 0.386 0.000 0.284 159 L C -0.824 176.190 176.870 0.241 0.000 1.023 159 L CA -0.876 54.050 54.840 0.143 0.000 0.810 159 L CB 1.747 43.835 42.059 0.048 0.000 1.231 159 L HN 0.315 nan 8.230 nan 0.000 0.423 160 V N 1.559 121.649 119.914 0.293 0.000 2.531 160 V HA 0.599 4.950 4.120 0.386 0.000 0.301 160 V C 0.336 176.602 176.094 0.286 0.000 1.034 160 V CA -0.546 61.961 62.300 0.345 0.000 0.865 160 V CB 1.860 33.967 31.823 0.473 0.000 0.995 160 V HN 0.873 nan 8.190 nan 0.000 0.424 161 G N 4.977 113.925 108.800 0.246 0.000 2.370 161 G HA2 0.618 4.809 3.960 0.386 0.000 0.317 161 G HA3 0.618 4.809 3.960 0.386 0.000 0.317 161 G C -0.635 174.406 174.900 0.235 0.000 1.162 161 G CA -0.413 44.792 45.100 0.176 0.000 0.922 161 G HN 0.466 nan 8.290 nan 0.000 0.454 162 I N 4.457 125.175 120.570 0.246 0.000 2.287 162 I HA 0.248 4.650 4.170 0.386 0.000 0.290 162 I C 0.877 177.128 176.117 0.223 0.000 1.069 162 I CA -0.401 61.041 61.300 0.236 0.000 1.237 162 I CB 0.831 38.962 38.000 0.218 0.000 1.418 162 I HN 0.467 nan 8.210 nan 0.000 0.481 163 I N 5.006 125.679 120.570 0.173 0.000 2.368 163 I HA -0.037 4.364 4.170 0.386 0.000 0.238 163 I C 0.729 176.943 176.117 0.163 0.000 1.076 163 I CA 0.636 61.999 61.300 0.105 0.000 1.397 163 I CB 0.177 38.145 38.000 -0.053 0.000 1.141 163 I HN 0.631 nan 8.210 nan 0.000 0.430 164 Q N 0.140 120.026 119.800 0.143 0.000 2.702 164 Q HA 0.742 5.313 4.340 0.386 0.000 0.289 164 Q C -1.673 174.464 176.000 0.228 0.000 0.923 164 Q CA -1.094 54.791 55.803 0.138 0.000 0.787 164 Q CB 2.121 30.877 28.738 0.029 0.000 1.476 164 Q HN 0.095 nan 8.270 nan 0.000 0.402 165 A N 0.388 123.370 122.820 0.270 0.000 2.384 165 A HA 1.031 5.583 4.320 0.386 0.000 0.312 165 A C -1.303 176.477 177.584 0.327 0.000 1.113 165 A CA -0.159 52.107 52.037 0.382 0.000 0.779 165 A CB 1.958 21.195 19.000 0.394 0.000 1.307 165 A HN 1.150 nan 8.150 nan 0.000 0.436 166 A N -0.034 122.984 122.820 0.329 0.000 2.515 166 A HA 0.722 5.274 4.320 0.386 0.000 0.298 166 A C -0.250 177.380 177.584 0.077 0.000 1.059 166 A CA -0.058 52.072 52.037 0.154 0.000 0.698 166 A CB 0.410 19.432 19.000 0.036 0.000 1.289 166 A HN 1.283 nan 8.150 nan 0.000 0.404 167 E N 0.053 120.273 120.200 0.033 0.000 2.476 167 E HA -0.180 4.401 4.350 0.386 0.000 0.251 167 E C -0.438 176.185 176.600 0.038 0.000 1.130 167 E CA 0.539 56.948 56.400 0.014 0.000 0.736 167 E CB -1.668 28.017 29.700 -0.026 0.000 1.298 167 E HN 0.587 nan 8.360 nan 0.000 0.400 168 L N 1.057 122.318 121.223 0.062 0.000 2.461 168 L HA 0.261 4.833 4.340 0.386 0.000 0.272 168 L C -1.334 175.567 176.870 0.051 0.000 1.197 168 L CA -1.569 53.312 54.840 0.070 0.000 0.836 168 L CB -0.213 41.902 42.059 0.094 0.000 1.105 168 L HN -0.070 nan 8.230 nan 0.000 0.477 169 P HA 0.188 nan 4.420 nan 0.000 0.277 169 P C -1.198 176.129 177.300 0.045 0.000 1.240 169 P CA -0.601 62.522 63.100 0.037 0.000 0.798 169 P CB 1.157 32.875 31.700 0.030 0.000 0.979 170 A N 3.091 125.936 122.820 0.041 0.000 2.302 170 A HA 0.329 4.881 4.320 0.386 0.000 0.295 170 A C 0.946 178.558 177.584 0.046 0.000 1.235 170 A CA -0.367 51.699 52.037 0.047 0.000 0.876 170 A CB -0.415 18.610 19.000 0.042 0.000 1.133 170 A HN 0.440 nan 8.150 nan 0.000 0.533 171 L N 1.261 122.518 121.223 0.056 0.000 2.590 171 L HA 0.201 4.773 4.340 0.386 0.000 0.227 171 L C 0.077 176.981 176.870 0.056 0.000 1.099 171 L CA 0.787 55.659 54.840 0.053 0.000 0.872 171 L CB -1.258 40.836 42.059 0.059 0.000 1.088 171 L HN 0.514 nan 8.230 nan 0.000 0.479 176 T N -1.667 112.920 114.554 0.055 0.000 2.924 176 T HA 0.827 5.408 4.350 0.386 0.000 0.291 176 T C 0.672 175.421 174.700 0.080 0.000 1.045 176 T CA 0.096 62.234 62.100 0.063 0.000 1.015 176 T CB 1.606 70.510 68.868 0.060 0.000 1.103 176 T HN 1.500 nan 8.240 nan 0.000 0.496 177 S N 0.671 116.426 115.700 0.092 0.000 2.681 177 S HA 0.482 5.183 4.470 0.386 0.000 0.270 177 S C -0.784 173.905 174.600 0.149 0.000 1.209 177 S CA -0.888 57.382 58.200 0.117 0.000 0.988 177 S CB 0.477 63.748 63.200 0.117 0.000 1.006 177 S HN 0.750 nan 8.310 nan 0.000 0.558 178 D N 2.409 122.926 120.400 0.196 0.000 2.483 178 D HA 0.324 5.196 4.640 0.386 0.000 0.281 178 D C -2.588 173.920 176.300 0.346 0.000 1.174 178 D CA -1.159 52.991 54.000 0.250 0.000 0.938 178 D CB 0.895 41.864 40.800 0.282 0.000 1.002 178 D HN 0.365 nan 8.370 nan 0.000 0.501 179 P HA 0.122 nan 4.420 nan 0.000 0.275 179 P C -0.821 176.853 177.300 0.625 0.000 1.227 179 P CA -0.168 63.179 63.100 0.411 0.000 0.781 179 P CB 0.544 32.470 31.700 0.376 0.000 0.906 180 Y N -0.002 120.531 120.300 0.388 0.000 2.615 180 Y HA 0.711 5.497 4.550 0.394 0.000 0.341 180 Y C -1.588 174.393 175.900 0.134 0.000 1.089 180 Y CA -1.585 56.699 58.100 0.306 0.000 1.049 180 Y CB 0.729 39.341 38.460 0.254 0.000 1.296 180 Y HN 0.091 nan 8.280 nan 0.000 0.470 181 V N 2.258 122.150 119.914 -0.036 0.000 2.540 181 V HA 0.450 4.801 4.120 0.386 0.000 0.302 181 V C -0.609 175.503 176.094 0.029 0.000 1.035 181 V CA -1.268 60.950 62.300 -0.136 0.000 0.873 181 V CB 1.568 33.176 31.823 -0.359 0.000 0.992 181 V HN 0.732 nan 8.190 nan 0.000 0.428 182 K N 3.033 123.487 120.400 0.091 0.000 2.156 182 K HA 0.771 5.323 4.320 0.386 0.000 0.271 182 K C -1.229 175.447 176.600 0.126 0.000 0.995 182 K CA -0.571 55.820 56.287 0.174 0.000 0.890 182 K CB 2.075 34.747 32.500 0.286 0.000 1.073 182 K HN 0.466 nan 8.250 nan 0.000 0.454 183 V N 4.571 124.544 119.914 0.100 0.000 2.577 183 V HA 0.583 4.935 4.120 0.386 0.000 0.303 183 V C -0.905 175.331 176.094 0.236 0.000 1.042 183 V CA -0.915 61.377 62.300 -0.014 0.000 0.872 183 V CB 0.607 32.333 31.823 -0.161 0.000 0.998 183 V HN 0.804 nan 8.190 nan 0.000 0.423 184 F N 2.653 122.583 119.950 -0.034 0.000 2.807 184 F HA 0.801 5.558 4.527 0.384 0.000 0.316 184 F C -1.825 173.832 175.800 -0.238 0.000 1.162 184 F CA -1.374 56.587 58.000 -0.065 0.000 0.910 184 F CB 1.305 40.223 39.000 -0.138 0.000 1.314 184 F HN 0.275 nan 8.300 nan 0.000 0.454 185 L N 2.517 123.685 121.223 -0.093 0.000 2.325 185 L HA 0.663 5.235 4.340 0.386 0.000 0.278 185 L C -0.762 176.106 176.870 -0.004 0.000 1.023 185 L CA -0.915 53.791 54.840 -0.223 0.000 0.811 185 L CB 1.855 43.731 42.059 -0.305 0.000 1.249 185 L HN 0.573 nan 8.230 nan 0.000 0.431 186 L N 3.744 124.933 121.223 -0.057 0.000 2.331 186 L HA 0.446 5.017 4.340 0.386 0.000 0.275 186 L C -1.643 175.202 176.870 -0.041 0.000 1.022 186 L CA -1.482 53.358 54.840 -0.000 0.000 0.812 186 L CB 2.142 44.203 42.059 0.002 0.000 1.257 186 L HN 0.402 nan 8.230 nan 0.000 0.435 187 P HA 0.036 nan 4.420 nan 0.000 0.249 187 P C -0.492 176.806 177.300 -0.002 0.000 1.229 187 P CA -0.210 62.886 63.100 -0.006 0.000 0.788 187 P CB -0.005 31.687 31.700 -0.013 0.000 1.072 188 D N 1.227 121.625 120.400 -0.005 0.000 2.629 188 D HA -0.118 4.754 4.640 0.386 0.000 0.228 188 D C 1.063 177.358 176.300 -0.008 0.000 1.127 188 D CA 0.816 54.815 54.000 -0.002 0.000 0.855 188 D CB 0.680 41.484 40.800 0.006 0.000 1.180 188 D HN 0.090 nan 8.370 nan 0.000 0.484 189 K N 1.676 122.062 120.400 -0.024 0.000 2.446 189 K HA 0.027 4.579 4.320 0.386 0.000 0.203 189 K C -0.041 176.520 176.600 -0.064 0.000 1.027 189 K CA -0.262 55.997 56.287 -0.046 0.000 1.166 189 K CB 0.228 32.704 32.500 -0.040 0.000 0.869 189 K HN 0.255 nan 8.250 nan 0.000 0.504 190 K N 1.468 121.833 120.400 -0.058 0.000 2.276 190 K HA 0.050 4.601 4.320 0.386 0.000 0.259 190 K C -0.278 176.240 176.600 -0.138 0.000 1.001 190 K CA 0.118 56.358 56.287 -0.078 0.000 0.927 190 K CB 0.566 33.027 32.500 -0.065 0.000 0.969 190 K HN 0.001 nan 8.250 nan 0.000 0.490 191 K N 2.346 122.663 120.400 -0.138 0.000 2.448 191 K HA -0.015 4.537 4.320 0.386 0.000 0.278 191 K C -0.209 176.235 176.600 -0.260 0.000 1.009 191 K CA 0.385 56.575 56.287 -0.160 0.000 0.995 191 K CB 0.309 32.755 32.500 -0.089 0.000 0.917 191 K HN 0.306 nan 8.250 nan 0.000 0.481 192 K N 2.395 122.642 120.400 -0.255 0.000 2.326 192 K HA 0.124 4.675 4.320 0.386 0.000 0.275 192 K C -0.254 176.260 176.600 -0.144 0.000 1.018 192 K CA -0.274 55.863 56.287 -0.250 0.000 0.962 192 K CB 0.320 32.645 32.500 -0.291 0.000 0.953 192 K HN 0.212 nan 8.250 nan 0.000 0.475 193 F N 1.634 121.558 119.950 -0.043 0.000 2.382 193 F HA 0.228 4.984 4.527 0.382 0.000 0.331 193 F C 0.640 176.309 175.800 -0.219 0.000 1.121 193 F CA -0.402 57.477 58.000 -0.202 0.000 1.183 193 F CB 0.653 39.328 39.000 -0.542 0.000 1.207 193 F HN 0.424 nan 8.300 nan 0.000 0.555 194 E N -0.356 119.900 120.200 0.094 0.000 2.331 194 E HA 0.326 4.907 4.350 0.386 0.000 0.275 194 E C -0.762 176.001 176.600 0.271 0.000 0.895 194 E CA -0.930 55.556 56.400 0.143 0.000 0.753 194 E CB 2.232 32.049 29.700 0.195 0.000 1.216 194 E HN 0.644 nan 8.360 nan 0.000 0.434 195 T N -0.515 114.223 114.554 0.307 0.000 2.788 195 T HA 0.278 4.860 4.350 0.386 0.000 0.287 195 T C 0.396 175.281 174.700 0.308 0.000 1.007 195 T CA -0.742 61.590 62.100 0.387 0.000 1.005 195 T CB 0.683 69.690 68.868 0.231 0.000 1.012 195 T HN 0.234 nan 8.240 nan 0.000 0.530 196 K N 0.358 120.940 120.400 0.302 0.000 2.336 196 K HA 0.330 4.882 4.320 0.386 0.000 0.262 196 K C -0.370 176.405 176.600 0.291 0.000 0.992 196 K CA -0.586 55.806 56.287 0.176 0.000 0.927 196 K CB 0.413 32.968 32.500 0.092 0.000 0.956 196 K HN 0.360 nan 8.250 nan 0.000 0.495 197 V N 3.187 123.134 119.914 0.054 0.000 2.530 197 V HA 0.025 4.377 4.120 0.386 0.000 0.282 197 V C 0.147 176.267 176.094 0.044 0.000 1.048 197 V CA -0.225 62.140 62.300 0.107 0.000 0.997 197 V CB 0.501 32.169 31.823 -0.258 0.000 0.987 197 V HN 0.610 nan 8.190 nan 0.000 0.477 198 H N 5.448 124.618 119.070 0.167 0.000 2.581 198 H HA 0.381 5.171 4.556 0.390 0.000 0.308 198 H C -0.146 175.221 175.328 0.066 0.000 1.040 198 H CA -0.956 55.134 56.048 0.070 0.000 1.231 198 H CB 1.078 30.835 29.762 -0.008 0.000 1.396 198 H HN 0.470 nan 8.280 nan 0.000 0.467 199 R N 2.523 123.063 120.500 0.066 0.000 2.491 199 R HA 0.026 4.597 4.340 0.386 0.000 0.283 199 R C 0.494 176.846 176.300 0.087 0.000 1.072 199 R CA -0.363 55.780 56.100 0.072 0.000 1.048 199 R CB 0.253 30.565 30.300 0.021 0.000 0.983 199 R HN 0.693 nan 8.270 nan 0.000 0.450 200 K N 0.069 120.529 120.400 0.099 0.000 3.689 200 K HA -0.223 4.329 4.320 0.386 0.000 0.276 200 K C -0.234 176.410 176.600 0.073 0.000 0.932 200 K CA 1.161 57.498 56.287 0.083 0.000 0.758 200 K CB -0.944 31.596 32.500 0.066 0.000 1.500 200 K HN 0.746 nan 8.250 nan 0.000 0.448 201 T N -0.262 114.342 114.554 0.084 0.000 2.982 201 T HA 0.491 5.072 4.350 0.386 0.000 0.321 201 T C 0.256 174.994 174.700 0.064 0.000 1.229 201 T CA -0.944 61.193 62.100 0.062 0.000 1.044 201 T CB 1.118 70.014 68.868 0.046 0.000 1.184 201 T HN 0.223 nan 8.240 nan 0.000 0.477 202 L N 3.396 124.648 121.223 0.049 0.000 2.640 202 L HA 0.456 5.028 4.340 0.386 0.000 0.230 202 L C 0.737 177.636 176.870 0.048 0.000 1.123 202 L CA -0.024 54.849 54.840 0.055 0.000 0.900 202 L CB 0.094 42.181 42.059 0.046 0.000 1.146 202 L HN 0.555 nan 8.230 nan 0.000 0.484 203 N N 0.903 119.616 118.700 0.021 0.000 2.687 203 N HA 0.224 5.195 4.740 0.386 0.000 0.275 203 N C -2.646 172.822 175.510 -0.071 0.000 1.789 203 N CA -0.608 52.448 53.050 0.011 0.000 0.806 203 N CB 1.503 40.003 38.487 0.021 0.000 1.256 203 N HN -0.004 nan 8.380 nan 0.000 0.500 204 P HA 0.180 nan 4.420 nan 0.000 0.275 204 P C -0.159 176.756 177.300 -0.642 0.000 1.228 204 P CA -0.210 62.580 63.100 -0.517 0.000 0.786 204 P CB 1.750 32.905 31.700 -0.908 0.000 0.927 205 V N 4.247 123.797 119.914 -0.607 0.000 2.328 205 V HA 0.138 4.490 4.120 0.386 0.000 0.278 205 V C 0.851 176.616 176.094 -0.548 0.000 1.021 205 V CA -0.036 62.020 62.300 -0.407 0.000 0.838 205 V CB 0.208 31.946 31.823 -0.142 0.000 0.999 205 V HN 0.422 nan 8.190 nan 0.000 0.447 206 F N 1.641 121.489 119.950 -0.170 0.000 2.179 206 F HA 0.128 4.880 4.527 0.376 0.000 0.292 206 F C 1.541 177.363 175.800 0.036 0.000 1.089 206 F CA 0.043 57.998 58.000 -0.075 0.000 1.295 206 F CB -0.173 38.839 39.000 0.020 0.000 1.041 206 F HN 0.532 nan 8.300 nan 0.000 0.487 207 N N 1.877 120.696 118.700 0.198 0.000 2.705 207 N HA -0.212 4.760 4.740 0.386 0.000 0.255 207 N C -0.822 174.732 175.510 0.072 0.000 1.008 207 N CA 0.688 53.800 53.050 0.104 0.000 0.742 207 N CB -1.267 37.255 38.487 0.058 0.000 0.906 207 N HN 0.508 nan 8.380 nan 0.000 0.541 208 E N -0.101 120.144 120.200 0.074 0.000 2.277 208 E HA 0.427 5.008 4.350 0.386 0.000 0.266 208 E C -0.260 176.200 176.600 -0.233 0.000 0.901 208 E CA -0.671 55.661 56.400 -0.114 0.000 0.782 208 E CB 2.207 31.837 29.700 -0.116 0.000 1.228 208 E HN 0.234 nan 8.360 nan 0.000 0.424 209 Q N 2.008 121.518 119.800 -0.483 0.000 2.375 209 Q HA 0.499 5.071 4.340 0.386 0.000 0.271 209 Q C -1.742 173.776 176.000 -0.804 0.000 1.074 209 Q CA -0.552 55.011 55.803 -0.399 0.000 0.808 209 Q CB 1.091 29.705 28.738 -0.207 0.000 1.327 209 Q HN 0.375 nan 8.270 nan 0.000 0.441 210 F N 0.219 120.103 119.950 -0.110 0.000 2.577 210 F HA 0.554 5.310 4.527 0.381 0.000 0.318 210 F C -0.231 175.416 175.800 -0.256 0.000 1.065 210 F CA -0.635 57.178 58.000 -0.313 0.000 0.929 210 F CB 2.734 41.554 39.000 -0.299 0.000 1.237 210 F HN 0.323 nan 8.300 nan 0.000 0.468 211 T N 2.174 116.562 114.554 -0.277 0.000 2.848 211 T HA 0.574 5.155 4.350 0.386 0.000 0.285 211 T C -1.316 173.258 174.700 -0.209 0.000 0.995 211 T CA -0.517 61.496 62.100 -0.145 0.000 0.970 211 T CB 0.693 69.480 68.868 -0.136 0.000 0.976 211 T HN 0.220 nan 8.240 nan 0.000 0.441 212 F N 3.262 123.310 119.950 0.163 0.000 2.403 212 F HA 0.345 5.103 4.527 0.385 0.000 0.355 212 F C 0.841 176.694 175.800 0.089 0.000 1.119 212 F CA -1.257 56.857 58.000 0.190 0.000 1.007 212 F CB 1.350 40.456 39.000 0.176 0.000 1.194 212 F HN 0.375 nan 8.300 nan 0.000 0.443 213 K N 3.112 123.638 120.400 0.209 0.000 2.127 213 K HA 0.520 5.072 4.320 0.386 0.000 0.261 213 K C -1.097 175.589 176.600 0.143 0.000 1.129 213 K CA -0.162 56.201 56.287 0.126 0.000 0.993 213 K CB 0.410 32.957 32.500 0.078 0.000 1.410 213 K HN 0.383 nan 8.250 nan 0.000 0.380 214 V N 3.504 123.515 119.914 0.161 0.000 2.569 214 V HA 0.256 4.607 4.120 0.386 0.000 0.301 214 V C -2.423 173.776 176.094 0.175 0.000 1.044 214 V CA -2.296 60.087 62.300 0.139 0.000 0.874 214 V CB 1.883 33.776 31.823 0.116 0.000 1.002 214 V HN 0.601 nan 8.190 nan 0.000 0.424 215 P HA 0.073 nan 4.420 nan 0.000 0.269 215 P C 0.317 177.634 177.300 0.028 0.000 1.209 215 P CA 0.093 63.277 63.100 0.139 0.000 0.776 215 P CB 0.538 32.290 31.700 0.088 0.000 0.876 216 Y N 3.042 123.249 120.300 -0.156 0.000 2.114 216 Y HA -0.324 4.457 4.550 0.386 0.000 0.282 216 Y C 2.349 178.109 175.900 -0.234 0.000 1.165 216 Y CA 2.717 60.525 58.100 -0.488 0.000 1.148 216 Y CB -0.764 37.404 38.460 -0.488 0.000 0.972 216 Y HN 0.408 nan 8.280 nan 0.000 0.504 217 S N -0.539 115.134 115.700 -0.046 0.000 2.419 217 S HA -0.231 4.471 4.470 0.386 0.000 0.235 217 S C 1.517 176.023 174.600 -0.157 0.000 1.019 217 S CA 1.659 59.819 58.200 -0.068 0.000 0.982 217 S CB -0.506 62.718 63.200 0.040 0.000 0.789 217 S HN 0.723 nan 8.310 nan 0.000 0.490 218 E N 0.066 120.174 120.200 -0.154 0.000 2.447 218 E HA 0.218 4.799 4.350 0.386 0.000 0.195 218 E C 1.585 178.079 176.600 -0.176 0.000 1.028 218 E CA -0.006 56.320 56.400 -0.123 0.000 0.876 218 E CB -0.072 29.593 29.700 -0.060 0.000 0.885 218 E HN 0.350 nan 8.360 nan 0.000 0.500 219 L N 0.674 121.714 121.223 -0.306 0.000 2.156 219 L HA 0.055 4.627 4.340 0.386 0.000 0.208 219 L C 2.160 178.877 176.870 -0.255 0.000 1.095 219 L CA 1.511 56.164 54.840 -0.311 0.000 0.770 219 L CB -0.621 41.142 42.059 -0.494 0.000 0.914 219 L HN 0.105 nan 8.230 nan 0.000 0.439 220 G N -0.996 107.624 108.800 -0.300 0.000 2.485 220 G HA2 -0.246 3.946 3.960 0.386 0.000 0.221 220 G HA3 -0.246 3.946 3.960 0.386 0.000 0.221 220 G C 1.390 176.234 174.900 -0.092 0.000 1.115 220 G CA 0.618 45.616 45.100 -0.170 0.000 0.751 220 G HN 0.559 nan 8.290 nan 0.000 0.567 221 G N -0.489 108.255 108.800 -0.094 0.000 3.042 221 G HA2 0.261 4.452 3.960 0.386 0.000 0.212 221 G HA3 0.261 4.452 3.960 0.386 0.000 0.212 221 G C 0.718 175.580 174.900 -0.063 0.000 1.166 221 G CA -0.260 44.802 45.100 -0.063 0.000 0.767 221 G HN 0.380 nan 8.290 nan 0.000 0.546 222 K N -0.025 120.327 120.400 -0.081 0.000 2.106 222 K HA 0.605 5.157 4.320 0.386 0.000 0.246 222 K C -0.870 175.674 176.600 -0.094 0.000 0.987 222 K CA -0.331 55.902 56.287 -0.090 0.000 0.904 222 K CB 1.559 33.990 32.500 -0.114 0.000 1.071 222 K HN -0.086 nan 8.250 nan 0.000 0.453 223 T N 1.618 116.099 114.554 -0.121 0.000 2.879 223 T HA 0.247 4.828 4.350 0.386 0.000 0.290 223 T C -1.235 173.317 174.700 -0.246 0.000 0.993 223 T CA -0.710 61.303 62.100 -0.145 0.000 0.975 223 T CB 0.976 69.774 68.868 -0.116 0.000 0.981 223 T HN 0.269 nan 8.240 nan 0.000 0.439 224 L N 5.189 126.243 121.223 -0.281 0.000 2.290 224 L HA 0.646 5.218 4.340 0.386 0.000 0.284 224 L C -0.829 175.716 176.870 -0.542 0.000 1.078 224 L CA -0.036 54.548 54.840 -0.426 0.000 0.815 224 L CB 0.558 42.409 42.059 -0.346 0.000 1.162 224 L HN 0.439 nan 8.230 nan 0.000 0.435 225 V N 6.475 125.904 119.914 -0.808 0.000 2.555 225 V HA 0.526 4.878 4.120 0.386 0.000 0.302 225 V C -0.021 175.479 176.094 -0.990 0.000 1.038 225 V CA -0.537 61.182 62.300 -0.968 0.000 0.887 225 V CB 1.663 32.728 31.823 -1.265 0.000 0.991 225 V HN 0.787 nan 8.190 nan 0.000 0.434 226 M N 3.990 123.036 119.600 -0.923 0.000 2.190 226 M HA 0.778 5.489 4.480 0.386 0.000 0.312 226 M C -0.505 175.487 176.300 -0.514 0.000 0.990 226 M CA -0.320 54.548 55.300 -0.720 0.000 0.927 226 M CB 2.177 34.261 32.600 -0.860 0.000 1.571 226 M HN 0.740 nan 8.290 nan 0.000 0.427 227 A N 3.273 125.971 122.820 -0.203 0.000 2.359 227 A HA 0.787 5.338 4.320 0.386 0.000 0.303 227 A C -0.983 176.554 177.584 -0.079 0.000 1.066 227 A CA -0.686 51.286 52.037 -0.108 0.000 0.730 227 A CB 1.203 20.240 19.000 0.062 0.000 1.211 227 A HN 0.580 nan 8.150 nan 0.000 0.439 228 V N 3.086 122.910 119.914 -0.151 0.000 2.407 228 V HA 0.432 4.783 4.120 0.386 0.000 0.278 228 V C -0.758 175.177 176.094 -0.265 0.000 1.037 228 V CA -0.120 62.111 62.300 -0.115 0.000 0.900 228 V CB 0.350 32.178 31.823 0.010 0.000 0.983 228 V HN 0.789 nan 8.190 nan 0.000 0.459 229 Y N 1.556 121.654 120.300 -0.337 0.000 2.598 229 Y HA 0.520 5.300 4.550 0.383 0.000 0.340 229 Y C 0.015 175.834 175.900 -0.136 0.000 1.038 229 Y CA -1.161 56.761 58.100 -0.297 0.000 1.100 229 Y CB 1.605 39.747 38.460 -0.529 0.000 1.281 229 Y HN 0.610 nan 8.280 nan 0.000 0.488 230 D N 1.436 121.961 120.400 0.207 0.000 2.427 230 D HA 0.122 4.994 4.640 0.386 0.000 0.226 230 D C -1.052 175.381 176.300 0.222 0.000 1.076 230 D CA -0.469 53.662 54.000 0.219 0.000 0.849 230 D CB 0.049 40.934 40.800 0.142 0.000 1.052 230 D HN 0.302 nan 8.370 nan 0.000 0.515 231 F N 3.343 123.383 119.950 0.150 0.000 2.578 231 F HA 0.256 4.718 4.527 -0.109 0.000 0.376 231 F C -0.473 175.181 175.800 -0.243 0.000 1.085 231 F CA 0.381 58.245 58.000 -0.227 0.000 1.260 231 F CB 0.549 39.465 39.000 -0.140 0.000 1.095 231 F HN 0.220 nan 8.300 nan 0.000 0.573 232 D N 5.416 125.061 120.400 -1.258 0.000 2.896 232 D HA 0.211 5.083 4.640 0.386 0.000 0.241 232 D C 0.423 176.102 176.300 -1.035 0.000 1.188 232 D CA -0.544 53.018 54.000 -0.730 0.000 0.879 232 D CB 1.874 42.539 40.800 -0.224 0.000 1.553 232 D HN 0.616 nan 8.370 nan 0.000 0.515 233 R N 1.238 121.230 120.500 -0.847 0.000 2.193 233 R HA 0.056 4.627 4.340 0.386 0.000 0.213 233 R C 0.429 176.247 176.300 -0.804 0.000 1.055 233 R CA 1.125 56.697 56.100 -0.880 0.000 0.995 233 R CB 0.146 29.870 30.300 -0.960 0.000 0.893 233 R HN 0.284 nan 8.270 nan 0.000 0.459 234 F N -1.094 118.810 119.950 -0.076 0.000 2.682 234 F HA 0.409 5.229 4.527 0.488 0.000 0.308 234 F C 0.056 175.844 175.800 -0.020 0.000 1.093 234 F CA -0.371 57.612 58.000 -0.028 0.000 1.244 234 F CB 0.898 39.891 39.000 -0.010 0.000 1.052 234 F HN -0.212 nan 8.300 nan 0.000 0.573 235 S N -0.876 114.871 115.700 0.078 0.000 2.671 235 S HA 0.364 5.066 4.470 0.386 0.000 0.277 235 S C -0.916 173.723 174.600 0.066 0.000 1.165 235 S CA -1.416 56.828 58.200 0.073 0.000 0.822 235 S CB 1.786 65.037 63.200 0.085 0.000 1.150 235 S HN 0.170 nan 8.310 nan 0.000 0.479 236 K N 0.793 121.228 120.400 0.060 0.000 2.527 236 K HA 0.085 4.637 4.320 0.386 0.000 0.278 236 K C -0.771 175.945 176.600 0.193 0.000 0.981 236 K CA 0.402 56.728 56.287 0.065 0.000 1.009 236 K CB -0.071 32.459 32.500 0.051 0.000 0.895 236 K HN 0.646 nan 8.250 nan 0.000 0.493 237 H N 1.984 121.071 119.070 0.028 0.000 2.878 237 H HA 0.031 4.833 4.556 0.409 0.000 0.290 237 H C -0.563 174.898 175.328 0.222 0.000 1.065 237 H CA -0.964 55.155 56.048 0.117 0.000 1.477 237 H CB 0.631 30.505 29.762 0.186 0.000 1.484 237 H HN 0.579 nan 8.280 nan 0.000 0.504 238 D N 2.787 123.352 120.400 0.274 0.000 2.389 238 D HA 0.020 4.891 4.640 0.386 0.000 0.247 238 D C 0.288 176.674 176.300 0.143 0.000 1.128 238 D CA -0.281 53.826 54.000 0.179 0.000 0.884 238 D CB 1.182 42.043 40.800 0.100 0.000 1.194 238 D HN 0.333 nan 8.370 nan 0.000 0.441 239 I N 2.562 123.122 120.570 -0.016 0.000 2.529 239 I HA 0.037 4.438 4.170 0.386 0.000 0.284 239 I C 0.889 176.890 176.117 -0.193 0.000 1.082 239 I CA 0.225 61.305 61.300 -0.367 0.000 1.406 239 I CB 0.547 38.284 38.000 -0.438 0.000 1.405 239 I HN 0.411 nan 8.210 nan 0.000 0.548 240 I N 5.380 125.822 120.570 -0.213 0.000 2.512 240 I HA 0.327 4.729 4.170 0.386 0.000 0.247 240 I C 1.125 177.192 176.117 -0.083 0.000 1.094 240 I CA 0.682 61.930 61.300 -0.087 0.000 1.427 240 I CB -0.360 37.624 38.000 -0.027 0.000 1.149 240 I HN 0.735 nan 8.210 nan 0.000 0.438 241 G N 0.415 109.144 108.800 -0.119 0.000 2.451 241 G HA2 0.503 4.695 3.960 0.386 0.000 0.292 241 G HA3 0.503 4.695 3.960 0.386 0.000 0.292 241 G C -1.972 172.893 174.900 -0.058 0.000 1.427 241 G CA -0.442 44.622 45.100 -0.060 0.000 0.792 241 G HN 0.203 nan 8.290 nan 0.000 0.498 242 E N -1.613 118.592 120.200 0.007 0.000 2.454 242 E HA 0.853 5.434 4.350 0.386 0.000 0.279 242 E C -1.014 175.665 176.600 0.132 0.000 1.029 242 E CA -1.077 55.314 56.400 -0.015 0.000 0.831 242 E CB 1.804 31.443 29.700 -0.102 0.000 1.405 242 E HN 1.500 nan 8.360 nan 0.000 0.463 243 F N -2.201 117.688 119.950 -0.102 0.000 2.713 243 F HA 0.765 5.523 4.527 0.385 0.000 0.311 243 F C -1.448 174.256 175.800 -0.160 0.000 1.141 243 F CA -1.130 56.810 58.000 -0.100 0.000 0.939 243 F CB 1.597 40.557 39.000 -0.067 0.000 1.325 243 F HN 0.396 nan 8.300 nan 0.000 0.453 244 K N 1.274 121.665 120.400 -0.015 0.000 2.375 244 K HA 0.765 5.317 4.320 0.386 0.000 0.249 244 K C -1.798 174.788 176.600 -0.023 0.000 0.942 244 K CA -1.275 54.920 56.287 -0.152 0.000 0.806 244 K CB 3.035 35.465 32.500 -0.117 0.000 1.227 244 K HN 0.530 nan 8.250 nan 0.000 0.430 245 V N 3.361 123.206 119.914 -0.115 0.000 2.340 245 V HA 0.231 4.583 4.120 0.386 0.000 0.277 245 V C -2.487 173.576 176.094 -0.052 0.000 1.017 245 V CA -2.065 60.214 62.300 -0.035 0.000 0.820 245 V CB 1.017 32.816 31.823 -0.041 0.000 1.028 245 V HN 0.611 nan 8.190 nan 0.000 0.436 246 P HA 0.187 nan 4.420 nan 0.000 0.267 246 P C 1.022 178.325 177.300 0.005 0.000 1.205 246 P CA -0.065 63.021 63.100 -0.024 0.000 0.765 246 P CB 0.595 32.288 31.700 -0.012 0.000 0.828 247 M N 2.309 121.920 119.600 0.017 0.000 2.460 247 M HA -0.091 4.621 4.480 0.386 0.000 0.263 247 M C 1.183 177.558 176.300 0.125 0.000 1.071 247 M CA 1.398 56.766 55.300 0.113 0.000 1.096 247 M CB -1.290 31.367 32.600 0.096 0.000 1.408 247 M HN 0.398 nan 8.290 nan 0.000 0.463 248 N N 0.354 119.084 118.700 0.049 0.000 2.515 248 N HA -0.074 4.898 4.740 0.386 0.000 0.185 248 N C 0.902 176.439 175.510 0.046 0.000 1.109 248 N CA 1.288 54.367 53.050 0.049 0.000 0.903 248 N CB -0.927 37.570 38.487 0.017 0.000 0.969 248 N HN 0.397 nan 8.380 nan 0.000 0.450 249 T N -3.600 110.969 114.554 0.025 0.000 3.132 249 T HA 0.348 4.930 4.350 0.386 0.000 0.274 249 T C 0.167 174.846 174.700 -0.036 0.000 1.011 249 T CA -0.545 61.559 62.100 0.006 0.000 0.899 249 T CB -0.235 68.637 68.868 0.006 0.000 1.089 249 T HN -0.117 nan 8.240 nan 0.000 0.543 250 V N 2.508 122.365 119.914 -0.096 0.000 2.567 250 V HA 0.395 4.747 4.120 0.386 0.000 0.289 250 V C -0.055 175.824 176.094 -0.360 0.000 1.049 250 V CA -0.851 61.264 62.300 -0.308 0.000 0.969 250 V CB 1.440 32.890 31.823 -0.621 0.000 0.995 250 V HN 0.381 nan 8.190 nan 0.000 0.471 251 D N 3.805 124.036 120.400 -0.281 0.000 2.422 251 D HA 0.259 5.131 4.640 0.386 0.000 0.227 251 D C -0.490 175.753 176.300 -0.095 0.000 1.190 251 D CA -0.107 53.836 54.000 -0.096 0.000 0.905 251 D CB -0.005 40.791 40.800 -0.007 0.000 1.034 251 D HN 0.177 nan 8.370 nan 0.000 0.507 252 F N 1.366 121.458 119.950 0.237 0.000 2.370 252 F HA 0.490 5.248 4.527 0.385 0.000 0.324 252 F C 2.040 177.996 175.800 0.261 0.000 1.116 252 F CA 0.342 58.513 58.000 0.285 0.000 1.123 252 F CB 1.608 40.831 39.000 0.371 0.000 1.238 252 F HN 0.498 nan 8.300 nan 0.000 0.536 253 G N 0.027 109.117 108.800 0.483 0.000 2.232 253 G HA2 -0.178 4.014 3.960 0.386 0.000 0.226 253 G HA3 -0.178 4.014 3.960 0.386 0.000 0.226 253 G C -0.204 174.604 174.900 -0.153 0.000 0.996 253 G CA -0.407 44.789 45.100 0.160 0.000 0.626 253 G HN 0.704 nan 8.290 nan 0.000 0.509 254 H N -0.367 118.814 119.070 0.185 0.000 2.679 254 H HA 0.492 5.280 4.556 0.386 0.000 0.360 254 H C -0.224 175.168 175.328 0.107 0.000 1.105 254 H CA -0.522 55.593 56.048 0.112 0.000 1.196 254 H CB 2.177 31.976 29.762 0.062 0.000 1.636 254 H HN 0.120 nan 8.280 nan 0.000 0.531 255 V N 3.159 123.188 119.914 0.193 0.000 2.529 255 V HA -0.008 4.344 4.120 0.386 0.000 0.292 255 V C 0.773 176.909 176.094 0.071 0.000 1.028 255 V CA 0.386 62.762 62.300 0.126 0.000 1.074 255 V CB 0.575 32.448 31.823 0.085 0.000 0.958 255 V HN 0.728 nan 8.190 nan 0.000 0.481 256 T N 5.920 120.496 114.554 0.036 0.000 2.845 256 T HA 0.455 5.037 4.350 0.386 0.000 0.288 256 T C -0.191 174.419 174.700 -0.150 0.000 0.980 256 T CA -0.329 61.741 62.100 -0.050 0.000 1.071 256 T CB 0.841 69.678 68.868 -0.051 0.000 0.941 256 T HN 0.858 nan 8.240 nan 0.000 0.487 257 E N 2.854 122.926 120.200 -0.214 0.000 2.307 257 E HA 0.382 4.964 4.350 0.386 0.000 0.280 257 E C -1.356 175.043 176.600 -0.335 0.000 0.900 257 E CA -0.652 55.550 56.400 -0.330 0.000 0.790 257 E CB 1.293 30.874 29.700 -0.199 0.000 1.261 257 E HN 0.849 nan 8.360 nan 0.000 0.405 258 E N 2.568 122.463 120.200 -0.510 0.000 2.423 258 E HA 0.369 4.950 4.350 0.386 0.000 0.280 258 E C -1.483 174.953 176.600 -0.272 0.000 1.030 258 E CA -1.038 55.193 56.400 -0.281 0.000 0.812 258 E CB 0.823 30.429 29.700 -0.156 0.000 1.313 258 E HN 0.280 nan 8.360 nan 0.000 0.456 259 W N 1.010 122.253 121.300 -0.096 0.000 2.351 259 W HA 0.458 5.348 4.660 0.383 0.000 0.311 259 W C 0.108 176.552 176.519 -0.124 0.000 1.168 259 W CA -0.529 56.778 57.345 -0.063 0.000 1.200 259 W CB 1.332 30.762 29.460 -0.049 0.000 1.221 259 W HN 0.096 nan 8.180 nan 0.000 0.519 260 R N 2.184 122.702 120.500 0.030 0.000 2.561 260 R HA 0.210 4.782 4.340 0.386 0.000 0.297 260 R C -1.208 174.953 176.300 -0.231 0.000 0.969 260 R CA -1.109 54.795 56.100 -0.326 0.000 0.879 260 R CB 1.552 31.137 30.300 -1.192 0.000 1.178 260 R HN 0.510 nan 8.270 nan 0.000 0.445 261 D N 2.302 122.620 120.400 -0.136 0.000 2.425 261 D HA 0.121 4.993 4.640 0.386 0.000 0.247 261 D C 0.227 176.509 176.300 -0.030 0.000 1.147 261 D CA 0.148 54.119 54.000 -0.047 0.000 0.879 261 D CB 0.793 41.575 40.800 -0.031 0.000 1.179 261 D HN 0.143 nan 8.370 nan 0.000 0.456 262 L N 3.105 124.362 121.223 0.057 0.000 2.410 262 L HA 0.114 4.686 4.340 0.386 0.000 0.273 262 L C 0.638 177.554 176.870 0.077 0.000 1.152 262 L CA -0.342 54.574 54.840 0.127 0.000 0.855 262 L CB 0.307 42.441 42.059 0.125 0.000 1.129 262 L HN 0.252 nan 8.230 nan 0.000 0.463 263 Q N 1.890 121.745 119.800 0.092 0.000 2.235 263 Q HA 0.251 4.822 4.340 0.386 0.000 0.256 263 Q C -0.157 175.858 176.000 0.026 0.000 0.951 263 Q CA -0.439 55.395 55.803 0.052 0.000 0.890 263 Q CB 1.992 30.767 28.738 0.061 0.000 1.279 263 Q HN 0.639 nan 8.270 nan 0.000 0.444 264 S N 0.474 116.181 115.700 0.012 0.000 2.558 264 S HA 0.347 5.048 4.470 0.386 0.000 0.288 264 S C -0.261 174.334 174.600 -0.008 0.000 1.318 264 S CA 0.016 58.215 58.200 -0.002 0.000 1.056 264 S CB 0.302 63.502 63.200 0.001 0.000 0.853 264 S HN 0.613 nan 8.310 nan 0.000 0.505 265 A N 0.000 122.805 122.820 -0.024 0.000 2.254 265 A HA 0.000 4.552 4.320 0.386 0.000 0.244 265 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 265 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486