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 1jzn_1_C DATA FIRST_RESID 1 DATA SEQUENCE NNcPLDWLPM NGLcYKIFNQ LKTWEDAEMF cRKYKPGcHL ASFHRYGESL DATA SEQUENCE EIAEYISDYH KGQENVWIGL RDKKKDFSWE WTDRSCTDYL TWDKNQPDHY DATA SEQUENCE QNKEFcVELV SLTGYRLWND QVcESKDAFL cQcKF 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.472 175.510 -0.064 0.000 1.280 1 N CA 0.000 53.017 53.050 -0.054 0.000 0.885 1 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 2 N N -0.135 118.523 118.700 -0.069 0.000 2.402 2 N HA 0.172 4.912 4.740 0.000 0.000 0.174 2 N C -0.287 175.144 175.510 -0.132 0.000 1.027 2 N CA 0.831 53.842 53.050 -0.065 0.000 0.891 2 N CB 0.211 38.676 38.487 -0.036 0.000 1.016 2 N HN 0.389 nan 8.380 nan 0.000 0.439 3 c N 0.256 118.735 118.600 -0.203 0.000 3.080 3 c HA 0.530 5.100 4.570 0.000 0.000 0.307 3 c C -2.272 171.585 174.090 -0.388 0.000 1.311 3 c CA -1.319 54.762 56.329 -0.413 0.000 1.533 3 c CB 1.638 44.000 42.510 -0.246 0.000 1.970 3 c HN 0.122 nan 8.230 nan 0.000 0.467 4 P HA 0.212 nan 4.420 nan 0.000 0.272 4 P C 0.588 177.842 177.300 -0.075 0.000 1.240 4 P CA -0.285 62.643 63.100 -0.287 0.000 0.791 4 P CB 0.378 31.890 31.700 -0.313 0.000 0.978 5 L N 1.189 122.397 121.223 -0.026 0.000 2.081 5 L HA -0.187 4.153 4.340 0.000 0.000 0.212 5 L C 1.465 178.334 176.870 -0.002 0.000 1.080 5 L CA 1.965 56.799 54.840 -0.009 0.000 0.754 5 L CB -1.055 41.005 42.059 0.001 0.000 0.893 5 L HN 0.495 nan 8.230 nan 0.000 0.433 6 D N -3.258 117.174 120.400 0.054 0.000 2.395 6 D HA -0.052 4.588 4.640 0.000 0.000 0.226 6 D C -0.123 176.083 176.300 -0.157 0.000 1.146 6 D CA -0.279 53.693 54.000 -0.046 0.000 0.830 6 D CB -0.292 40.484 40.800 -0.039 0.000 0.958 6 D HN 0.125 nan 8.370 nan 0.000 0.501 7 W N 0.408 121.553 121.300 -0.258 0.000 2.706 7 W HA 0.459 5.119 4.660 0.000 0.000 0.346 7 W C -0.466 175.838 176.519 -0.358 0.000 1.071 7 W CA -1.225 55.944 57.345 -0.293 0.000 1.206 7 W CB 1.358 30.664 29.460 -0.258 0.000 1.413 7 W HN -0.184 nan 8.180 nan 0.000 0.542 8 L N 5.562 126.628 121.223 -0.261 0.000 2.255 8 L HA 0.558 4.898 4.340 0.000 0.000 0.289 8 L C -2.555 174.278 176.870 -0.060 0.000 1.046 8 L CA -2.006 52.620 54.840 -0.357 0.000 0.816 8 L CB 0.368 41.929 42.059 -0.830 0.000 1.197 8 L HN 0.043 nan 8.230 nan 0.000 0.427 9 P HA 0.385 nan 4.420 nan 0.000 0.280 9 P C -1.120 176.188 177.300 0.014 0.000 1.244 9 P CA -0.200 62.911 63.100 0.017 0.000 0.784 9 P CB 0.971 32.656 31.700 -0.024 0.000 0.913 10 M N 3.163 122.817 119.600 0.090 0.000 2.265 10 M HA 0.276 4.756 4.480 0.000 0.000 0.262 10 M C -0.921 175.422 176.300 0.072 0.000 1.026 10 M CA -0.394 54.921 55.300 0.024 0.000 0.987 10 M CB 1.044 33.571 32.600 -0.122 0.000 1.937 10 M HN 0.209 nan 8.290 nan 0.000 0.481 11 N N 3.427 122.137 118.700 0.017 0.000 2.714 11 N HA -0.196 4.544 4.740 0.000 0.000 0.252 11 N C 0.653 176.187 175.510 0.040 0.000 1.014 11 N CA 1.911 54.972 53.050 0.019 0.000 0.735 11 N CB -1.375 37.117 38.487 0.008 0.000 0.924 11 N HN 1.234 nan 8.380 nan 0.000 0.540 12 G N -2.265 106.558 108.800 0.037 0.000 2.217 12 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 12 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 12 G C 0.034 174.957 174.900 0.037 0.000 0.990 12 G CA 0.550 45.668 45.100 0.030 0.000 0.627 12 G HN 0.426 nan 8.290 nan 0.000 0.522 13 L N -0.352 120.915 121.223 0.074 0.000 2.271 13 L HA 0.767 5.107 4.340 0.000 0.000 0.265 13 L C 0.102 177.010 176.870 0.062 0.000 1.013 13 L CA -1.217 53.634 54.840 0.018 0.000 0.820 13 L CB 2.195 44.202 42.059 -0.086 0.000 1.352 13 L HN 0.195 nan 8.230 nan 0.000 0.443 14 c N 0.014 118.598 118.600 -0.026 0.000 2.408 14 c HA 0.652 5.223 4.570 0.000 0.000 0.321 14 c C -0.774 173.448 174.090 0.220 0.000 1.245 14 c CA -0.914 55.527 56.329 0.186 0.000 1.523 14 c CB 0.585 43.206 42.510 0.186 0.000 2.178 14 c HN 0.403 nan 8.230 nan 0.000 0.488 15 Y N 1.104 121.587 120.300 0.304 0.000 2.485 15 Y HA 0.725 5.275 4.550 0.000 0.000 0.345 15 Y C 0.114 175.806 175.900 -0.346 0.000 0.998 15 Y CA -0.800 57.347 58.100 0.079 0.000 1.059 15 Y CB 1.450 39.835 38.460 -0.126 0.000 1.234 15 Y HN 0.610 nan 8.280 nan 0.000 0.461 16 K N 3.300 123.447 120.400 -0.420 0.000 2.543 16 K HA 0.560 4.881 4.320 0.000 0.000 0.255 16 K C -1.647 174.692 176.600 -0.435 0.000 0.934 16 K CA -0.632 55.195 56.287 -0.768 0.000 0.810 16 K CB 1.597 32.887 32.500 -2.016 0.000 1.315 16 K HN 0.749 nan 8.250 nan 0.000 0.433 17 I N 0.773 121.136 120.570 -0.344 0.000 2.342 17 I HA 0.459 4.629 4.170 0.000 0.000 0.291 17 I C -1.116 174.594 176.117 -0.679 0.000 1.010 17 I CA -0.545 60.532 61.300 -0.371 0.000 1.308 17 I CB 0.456 38.231 38.000 -0.375 0.000 1.400 17 I HN 0.328 nan 8.210 nan 0.000 0.488 18 F N 4.807 124.353 119.950 -0.674 0.000 2.458 18 F HA 0.421 4.948 4.527 0.000 0.000 0.336 18 F C 1.283 176.690 175.800 -0.654 0.000 1.114 18 F CA -0.603 56.909 58.000 -0.814 0.000 0.987 18 F CB 1.387 39.512 39.000 -1.458 0.000 1.130 18 F HN 0.473 nan 8.300 nan 0.000 0.458 19 N N 1.490 120.055 118.700 -0.226 0.000 2.446 19 N HA -0.042 4.698 4.740 0.000 0.000 0.179 19 N C -0.004 175.488 175.510 -0.029 0.000 1.054 19 N CA 0.226 53.203 53.050 -0.122 0.000 0.905 19 N CB 0.013 38.437 38.487 -0.105 0.000 0.973 19 N HN 0.636 nan 8.380 nan 0.000 0.448 20 Q N 0.934 120.736 119.800 0.004 0.000 2.300 20 Q HA 0.181 4.521 4.340 0.000 0.000 0.280 20 Q C -0.038 176.092 176.000 0.217 0.000 1.033 20 Q CA 0.369 56.231 55.803 0.100 0.000 0.903 20 Q CB 0.718 29.518 28.738 0.103 0.000 1.195 20 Q HN 0.216 nan 8.270 nan 0.000 0.386 21 L N 3.307 124.625 121.223 0.158 0.000 2.331 21 L HA 0.361 4.701 4.340 0.000 0.000 0.278 21 L C 0.191 177.167 176.870 0.177 0.000 1.106 21 L CA 0.079 55.025 54.840 0.176 0.000 0.824 21 L CB 0.399 42.523 42.059 0.108 0.000 1.142 21 L HN 0.552 nan 8.230 nan 0.000 0.443 22 K N 0.779 121.306 120.400 0.212 0.000 2.533 22 K HA 0.421 4.741 4.320 0.000 0.000 0.272 22 K C -0.598 176.162 176.600 0.266 0.000 0.985 22 K CA -0.882 55.479 56.287 0.123 0.000 0.876 22 K CB 2.101 34.532 32.500 -0.115 0.000 1.452 22 K HN 0.616 nan 8.250 nan 0.000 0.439 23 T N -2.469 112.189 114.554 0.173 0.000 2.813 23 T HA 0.022 4.372 4.350 0.000 0.000 0.297 23 T C 0.927 175.611 174.700 -0.027 0.000 1.036 23 T CA -0.384 61.853 62.100 0.229 0.000 1.044 23 T CB 0.524 69.465 68.868 0.121 0.000 0.993 23 T HN 0.796 nan 8.240 nan 0.000 0.535 24 W N 1.229 122.167 121.300 -0.603 0.000 2.335 24 W HA -0.151 4.509 4.660 0.000 0.000 0.311 24 W C 2.426 178.631 176.519 -0.523 0.000 1.213 24 W CA 1.823 58.441 57.345 -1.212 0.000 1.274 24 W CB -0.272 28.300 29.460 -1.479 0.000 1.148 24 W HN 0.988 nan 8.180 nan 0.000 0.498 25 E N 0.198 120.356 120.200 -0.070 0.000 2.077 25 E HA -0.247 4.103 4.350 0.000 0.000 0.193 25 E C 1.715 178.167 176.600 -0.248 0.000 0.989 25 E CA 2.107 58.443 56.400 -0.106 0.000 0.800 25 E CB -0.461 29.290 29.700 0.086 0.000 0.746 25 E HN 0.171 nan 8.360 nan 0.000 0.452 26 D N -0.318 119.963 120.400 -0.199 0.000 2.234 26 D HA -0.023 4.618 4.640 0.000 0.000 0.205 26 D C 1.679 177.781 176.300 -0.330 0.000 0.962 26 D CA 1.049 54.940 54.000 -0.183 0.000 0.855 26 D CB -0.115 40.627 40.800 -0.097 0.000 0.951 26 D HN 0.333 nan 8.370 nan 0.000 0.500 27 A N 1.030 123.524 122.820 -0.542 0.000 1.898 27 A HA -0.162 4.158 4.320 0.000 0.000 0.216 27 A C 2.127 179.357 177.584 -0.589 0.000 1.181 27 A CA 1.089 52.570 52.037 -0.927 0.000 0.620 27 A CB -0.214 18.299 19.000 -0.812 0.000 0.819 27 A HN -0.017 nan 8.150 nan 0.000 0.442 28 E N -0.216 119.623 120.200 -0.602 0.000 2.007 28 E HA -0.154 4.196 4.350 0.000 0.000 0.194 28 E C 2.072 178.541 176.600 -0.219 0.000 0.999 28 E CA 1.210 57.338 56.400 -0.454 0.000 0.811 28 E CB -0.370 28.925 29.700 -0.674 0.000 0.762 28 E HN 0.500 nan 8.360 nan 0.000 0.450 29 M N -0.258 119.224 119.600 -0.198 0.000 2.279 29 M HA -0.150 4.330 4.480 0.000 0.000 0.264 29 M C 2.198 178.444 176.300 -0.091 0.000 1.062 29 M CA 0.751 55.980 55.300 -0.118 0.000 1.099 29 M CB -0.586 31.958 32.600 -0.093 0.000 1.394 29 M HN 0.070 nan 8.290 nan 0.000 0.426 30 F N 0.480 120.298 119.950 -0.220 0.000 2.075 30 F HA -0.236 4.291 4.527 0.000 0.000 0.297 30 F C 2.449 178.200 175.800 -0.082 0.000 1.113 30 F CA 1.637 59.539 58.000 -0.163 0.000 1.218 30 F CB -0.628 38.222 39.000 -0.251 0.000 0.984 30 F HN 0.112 nan 8.300 nan 0.000 0.472 31 c N 1.678 120.415 118.600 0.228 0.000 2.398 31 c HA -0.206 4.364 4.570 0.000 0.000 0.276 31 c C 2.789 176.888 174.090 0.015 0.000 1.222 31 c CA 1.358 57.810 56.329 0.205 0.000 1.746 31 c CB -1.370 41.252 42.510 0.187 0.000 2.039 31 c HN 0.447 nan 8.230 nan 0.000 0.470 32 R N 0.747 121.193 120.500 -0.091 0.000 2.152 32 R HA -0.084 4.256 4.340 0.000 0.000 0.232 32 R C 1.640 177.840 176.300 -0.166 0.000 1.117 32 R CA 0.815 56.812 56.100 -0.173 0.000 0.981 32 R CB -0.282 29.914 30.300 -0.173 0.000 0.870 32 R HN 0.517 nan 8.270 nan 0.000 0.451 33 K N -0.144 120.137 120.400 -0.198 0.000 2.404 33 K HA -0.010 4.310 4.320 0.000 0.000 0.194 33 K C 1.279 177.703 176.600 -0.294 0.000 1.023 33 K CA 0.257 56.395 56.287 -0.249 0.000 1.094 33 K CB 0.047 32.377 32.500 -0.284 0.000 0.841 33 K HN 0.247 nan 8.250 nan 0.000 0.523 34 Y N 1.491 121.596 120.300 -0.326 0.000 2.337 34 Y HA -0.018 4.532 4.550 0.000 0.000 0.293 34 Y C 0.313 176.141 175.900 -0.120 0.000 1.123 34 Y CA 0.964 58.940 58.100 -0.206 0.000 1.201 34 Y CB 0.545 39.011 38.460 0.012 0.000 1.011 34 Y HN -0.152 nan 8.280 nan 0.000 0.545 35 K N -0.049 120.282 120.400 -0.114 0.000 2.636 35 K HA 0.238 4.558 4.320 0.000 0.000 0.268 35 K C -3.211 173.266 176.600 -0.205 0.000 0.958 35 K CA -1.742 54.421 56.287 -0.207 0.000 0.875 35 K CB 1.533 33.881 32.500 -0.253 0.000 1.382 35 K HN -0.296 nan 8.250 nan 0.000 0.405 36 P HA 0.099 nan 4.420 nan 0.000 0.264 36 P C 0.326 177.496 177.300 -0.216 0.000 1.193 36 P CA 1.380 64.368 63.100 -0.188 0.000 0.763 36 P CB 0.719 32.329 31.700 -0.150 0.000 0.810 37 G N 1.297 109.963 108.800 -0.224 0.000 2.195 37 G HA2 -0.223 3.738 3.960 0.000 0.000 0.224 37 G HA3 -0.223 3.738 3.960 0.000 0.000 0.224 37 G C 0.278 175.011 174.900 -0.278 0.000 0.990 37 G CA -0.218 44.754 45.100 -0.214 0.000 0.639 37 G HN 0.636 nan 8.290 nan 0.000 0.514 38 c N 1.709 120.121 118.600 -0.314 0.000 2.500 38 c HA 0.877 5.447 4.570 0.000 0.000 0.367 38 c C 0.515 174.365 174.090 -0.401 0.000 1.283 38 c CA -0.406 55.789 56.329 -0.224 0.000 2.456 38 c CB 0.585 43.060 42.510 -0.058 0.000 2.457 38 c HN 0.543 nan 8.230 nan 0.000 0.632 39 H N -0.903 118.188 119.070 0.036 0.000 2.948 39 H HA 0.370 4.926 4.556 0.000 0.000 0.315 39 H C -0.948 174.436 175.328 0.092 0.000 1.360 39 H CA -0.657 55.420 56.048 0.049 0.000 1.125 39 H CB 0.836 30.634 29.762 0.059 0.000 1.844 39 H HN 0.432 nan 8.280 nan 0.000 0.529 40 L N 1.228 122.594 121.223 0.238 0.000 2.461 40 L HA 0.244 4.584 4.340 0.000 0.000 0.272 40 L C 1.004 178.037 176.870 0.271 0.000 1.197 40 L CA -0.339 54.644 54.840 0.237 0.000 0.836 40 L CB 0.403 42.555 42.059 0.154 0.000 1.105 40 L HN 0.650 nan 8.230 nan 0.000 0.477 41 A N 2.670 125.656 122.820 0.277 0.000 2.520 41 A HA 0.318 4.638 4.320 0.000 0.000 0.235 41 A C 0.265 177.896 177.584 0.079 0.000 1.065 41 A CA 0.091 52.244 52.037 0.193 0.000 0.764 41 A CB 0.061 19.216 19.000 0.258 0.000 1.002 41 A HN 0.742 nan 8.150 nan 0.000 0.502 42 S N 0.485 115.996 115.700 -0.313 0.000 2.536 42 S HA 0.846 5.316 4.470 0.000 0.000 0.298 42 S C -0.864 173.121 174.600 -1.025 0.000 1.083 42 S CA -0.623 56.889 58.200 -1.147 0.000 0.995 42 S CB 1.068 63.509 63.200 -1.266 0.000 1.058 42 S HN 0.438 nan 8.310 nan 0.000 0.488 43 F N 1.081 120.324 119.950 -1.179 0.000 2.522 43 F HA 0.543 5.070 4.527 0.000 0.000 0.324 43 F C 1.103 176.544 175.800 -0.599 0.000 1.077 43 F CA -0.809 56.929 58.000 -0.435 0.000 0.944 43 F CB 1.824 41.022 39.000 0.330 0.000 1.175 43 F HN 0.735 nan 8.300 nan 0.000 0.468 44 H N 1.274 120.353 119.070 0.014 0.000 3.540 44 H HA 0.244 4.800 4.556 0.000 0.000 0.259 44 H C -0.394 174.751 175.328 -0.304 0.000 1.197 44 H CA -0.012 56.028 56.048 -0.013 0.000 1.136 44 H CB 0.908 30.668 29.762 -0.004 0.000 1.605 44 H HN 0.643 nan 8.280 nan 0.000 0.657 45 R N -1.078 119.032 120.500 -0.650 0.000 2.664 45 R HA 0.042 4.382 4.340 0.000 0.000 0.260 45 R C -0.380 175.593 176.300 -0.545 0.000 1.062 45 R CA -0.724 55.017 56.100 -0.599 0.000 0.902 45 R CB 0.322 30.530 30.300 -0.153 0.000 1.258 45 R HN -0.160 nan 8.270 nan 0.000 0.465 46 Y N 2.355 122.461 120.300 -0.323 0.000 2.181 46 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 46 Y C 1.927 177.820 175.900 -0.013 0.000 1.179 46 Y CA 2.814 60.901 58.100 -0.021 0.000 1.179 46 Y CB -0.533 37.976 38.460 0.080 0.000 0.973 46 Y HN 0.896 nan 8.280 nan 0.000 0.519 47 G N -0.430 108.279 108.800 -0.153 0.000 2.422 47 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 47 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 47 G C 1.506 176.298 174.900 -0.180 0.000 1.146 47 G CA 0.905 45.876 45.100 -0.216 0.000 0.769 47 G HN 0.546 nan 8.290 nan 0.000 0.547 48 E N 0.702 120.817 120.200 -0.141 0.000 2.077 48 E HA -0.092 4.258 4.350 0.000 0.000 0.193 48 E C 2.874 179.491 176.600 0.029 0.000 0.989 48 E CA 1.112 57.430 56.400 -0.137 0.000 0.800 48 E CB -0.201 29.377 29.700 -0.203 0.000 0.746 48 E HN 0.342 nan 8.360 nan 0.000 0.452 49 S N 1.258 117.072 115.700 0.191 0.000 2.365 49 S HA -0.154 4.316 4.470 0.000 0.000 0.225 49 S C 2.071 176.743 174.600 0.120 0.000 1.039 49 S CA 1.004 59.399 58.200 0.324 0.000 1.033 49 S CB -0.243 63.129 63.200 0.286 0.000 0.887 49 S HN 0.187 nan 8.310 nan 0.000 0.447 50 L N 0.732 121.904 121.223 -0.085 0.000 2.056 50 L HA -0.116 4.224 4.340 0.000 0.000 0.207 50 L C 2.680 179.518 176.870 -0.053 0.000 1.078 50 L CA 1.489 56.256 54.840 -0.122 0.000 0.749 50 L CB -0.541 41.338 42.059 -0.300 0.000 0.901 50 L HN 0.327 nan 8.230 nan 0.000 0.433 51 E N 0.864 121.019 120.200 -0.074 0.000 2.031 51 E HA -0.218 4.132 4.350 0.000 0.000 0.193 51 E C 2.213 178.807 176.600 -0.010 0.000 0.994 51 E CA 1.310 57.672 56.400 -0.064 0.000 0.800 51 E CB 0.025 29.650 29.700 -0.124 0.000 0.752 51 E HN 0.203 nan 8.360 nan 0.000 0.447 52 I N 1.261 121.829 120.570 -0.004 0.000 2.163 52 I HA -0.255 3.915 4.170 0.000 0.000 0.243 52 I C 2.485 178.686 176.117 0.141 0.000 1.085 52 I CA 1.479 62.828 61.300 0.082 0.000 1.347 52 I CB -1.646 36.443 38.000 0.149 0.000 1.044 52 I HN 0.281 nan 8.210 nan 0.000 0.408 53 A N 0.310 123.218 122.820 0.146 0.000 1.917 53 A HA -0.278 4.042 4.320 0.000 0.000 0.219 53 A C 2.388 180.003 177.584 0.051 0.000 1.182 53 A CA 2.151 54.270 52.037 0.136 0.000 0.633 53 A CB -0.749 18.339 19.000 0.146 0.000 0.819 53 A HN 0.548 nan 8.150 nan 0.000 0.448 54 E N -1.679 118.548 120.200 0.045 0.000 2.072 54 E HA -0.214 4.136 4.350 0.000 0.000 0.191 54 E C 1.855 178.471 176.600 0.027 0.000 0.985 54 E CA 1.222 57.636 56.400 0.024 0.000 0.801 54 E CB -0.327 29.391 29.700 0.030 0.000 0.750 54 E HN 0.775 nan 8.360 nan 0.000 0.452 55 Y N 1.064 121.332 120.300 -0.053 0.000 2.097 55 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 55 Y C 2.008 177.871 175.900 -0.063 0.000 1.152 55 Y CA 1.946 60.032 58.100 -0.025 0.000 1.136 55 Y CB -0.179 38.219 38.460 -0.103 0.000 0.975 55 Y HN -0.001 nan 8.280 nan 0.000 0.498 56 I N 0.087 120.326 120.570 -0.551 0.000 2.163 56 I HA -0.348 3.822 4.170 0.000 0.000 0.243 56 I C 2.380 177.917 176.117 -0.967 0.000 1.085 56 I CA 1.713 62.499 61.300 -0.856 0.000 1.347 56 I CB -0.572 36.939 38.000 -0.815 0.000 1.044 56 I HN 0.223 nan 8.210 nan 0.000 0.408 57 S N 0.240 115.531 115.700 -0.681 0.000 2.442 57 S HA -0.171 4.299 4.470 0.000 0.000 0.236 57 S C 1.404 175.732 174.600 -0.454 0.000 1.007 57 S CA 1.268 59.119 58.200 -0.581 0.000 0.965 57 S CB -0.255 62.854 63.200 -0.151 0.000 0.773 57 S HN 0.452 nan 8.310 nan 0.000 0.504 58 D N -0.420 119.769 120.400 -0.351 0.000 2.262 58 D HA 0.098 4.738 4.640 0.000 0.000 0.212 58 D C 0.942 176.928 176.300 -0.523 0.000 0.964 58 D CA 0.829 54.634 54.000 -0.325 0.000 0.875 58 D CB -0.039 40.644 40.800 -0.194 0.000 0.996 58 D HN 0.439 nan 8.370 nan 0.000 0.497 59 Y N -0.053 120.009 120.300 -0.396 0.000 2.444 59 Y HA 0.124 4.674 4.550 0.000 0.000 0.249 59 Y C 1.100 176.840 175.900 -0.266 0.000 1.134 59 Y CA -0.339 57.554 58.100 -0.344 0.000 1.261 59 Y CB -0.148 38.033 38.460 -0.464 0.000 1.143 59 Y HN 0.085 nan 8.280 nan 0.000 0.523 60 H N -0.508 118.368 119.070 -0.323 0.000 2.598 60 H HA 0.454 5.010 4.556 0.000 0.000 0.371 60 H C -0.613 174.601 175.328 -0.191 0.000 1.468 60 H CA -0.834 55.044 56.048 -0.285 0.000 1.454 60 H CB 0.716 30.282 29.762 -0.327 0.000 1.579 60 H HN -0.098 nan 8.280 nan 0.000 0.611 61 K N 0.965 121.241 120.400 -0.207 0.000 2.640 61 K HA 0.435 4.755 4.320 0.000 0.000 0.245 61 K C -0.727 175.679 176.600 -0.324 0.000 0.962 61 K CA -0.027 56.109 56.287 -0.251 0.000 0.896 61 K CB 1.959 34.377 32.500 -0.136 0.000 1.147 61 K HN 1.056 nan 8.250 nan 0.000 0.445 62 G N 1.368 109.918 108.800 -0.416 0.000 2.409 62 G HA2 -0.148 3.812 3.960 0.000 0.000 0.421 62 G HA3 -0.148 3.812 3.960 0.000 0.000 0.421 62 G C -0.881 173.808 174.900 -0.352 0.000 1.259 62 G CA -0.736 44.189 45.100 -0.291 0.000 1.011 62 G HN 0.376 nan 8.290 nan 0.000 0.497 63 Q N 0.320 120.037 119.800 -0.139 0.000 2.106 63 Q HA 0.220 4.560 4.340 0.000 0.000 0.273 63 Q C 0.106 176.130 176.000 0.040 0.000 0.853 63 Q CA -0.174 55.619 55.803 -0.016 0.000 1.118 63 Q CB 0.935 29.661 28.738 -0.021 0.000 1.240 63 Q HN 0.652 nan 8.270 nan 0.000 0.445 64 E N 1.041 121.268 120.200 0.044 0.000 2.390 64 E HA 0.162 4.512 4.350 0.000 0.000 0.261 64 E C 0.169 176.846 176.600 0.128 0.000 1.076 64 E CA -0.182 56.245 56.400 0.044 0.000 0.905 64 E CB 0.823 30.531 29.700 0.014 0.000 0.984 64 E HN 0.091 nan 8.360 nan 0.000 0.427 65 N N 0.140 118.847 118.700 0.012 0.000 2.424 65 N HA 0.189 4.929 4.740 0.000 0.000 0.257 65 N C -0.576 174.941 175.510 0.011 0.000 1.250 65 N CA -0.224 52.829 53.050 0.005 0.000 0.946 65 N CB 0.964 39.365 38.487 -0.142 0.000 1.175 65 N HN 0.080 nan 8.380 nan 0.000 0.477 66 V N 1.118 121.084 119.914 0.087 0.000 2.487 66 V HA 0.291 4.411 4.120 0.000 0.000 0.298 66 V C -0.458 175.753 176.094 0.195 0.000 1.028 66 V CA -0.888 61.489 62.300 0.128 0.000 0.860 66 V CB 0.929 32.875 31.823 0.204 0.000 0.991 66 V HN 0.554 nan 8.190 nan 0.000 0.427 67 W N 5.481 126.945 121.300 0.274 0.000 2.216 67 W HA 0.562 5.222 4.660 0.000 0.000 0.326 67 W C 0.398 177.093 176.519 0.293 0.000 1.319 67 W CA -0.368 57.156 57.345 0.298 0.000 1.213 67 W CB 0.773 30.394 29.460 0.269 0.000 1.171 67 W HN 0.590 nan 8.180 nan 0.000 0.557 68 I N -0.377 120.567 120.570 0.623 0.000 3.170 68 I HA 0.724 4.894 4.170 0.000 0.000 0.312 68 I C 1.109 177.581 176.117 0.592 0.000 1.085 68 I CA -1.154 60.449 61.300 0.504 0.000 0.999 68 I CB 1.493 39.717 38.000 0.373 0.000 1.233 68 I HN 0.533 nan 8.210 nan 0.000 0.467 69 G N 1.671 110.847 108.800 0.628 0.000 2.776 69 G HA2 0.077 4.037 3.960 0.000 0.000 0.209 69 G HA3 0.077 4.037 3.960 0.000 0.000 0.209 69 G C 0.226 175.550 174.900 0.707 0.000 1.145 69 G CA 0.092 45.615 45.100 0.706 0.000 0.791 69 G HN 0.391 nan 8.290 nan 0.000 0.530 70 L N 1.016 122.433 121.223 0.322 0.000 2.305 70 L HA 0.567 4.907 4.340 0.000 0.000 0.281 70 L C 0.272 177.164 176.870 0.036 0.000 1.085 70 L CA -0.583 54.121 54.840 -0.227 0.000 0.813 70 L CB 0.864 42.401 42.059 -0.870 0.000 1.157 70 L HN 0.199 nan 8.230 nan 0.000 0.436 71 R N 3.006 123.557 120.500 0.085 0.000 2.643 71 R HA 0.276 4.616 4.340 0.000 0.000 0.269 71 R C -1.689 174.643 176.300 0.054 0.000 1.037 71 R CA -0.682 55.405 56.100 -0.021 0.000 0.894 71 R CB 1.513 31.418 30.300 -0.657 0.000 1.238 71 R HN 0.573 nan 8.270 nan 0.000 0.459 72 D N 2.961 123.298 120.400 -0.105 0.000 2.524 72 D HA 0.192 4.832 4.640 0.000 0.000 0.222 72 D C 0.672 176.776 176.300 -0.326 0.000 1.142 72 D CA -0.168 53.553 54.000 -0.465 0.000 0.973 72 D CB 1.048 41.219 40.800 -1.048 0.000 1.025 72 D HN 0.552 nan 8.370 nan 0.000 0.519 73 K N 1.714 121.956 120.400 -0.264 0.000 2.002 73 K HA -0.111 4.209 4.320 0.000 0.000 0.209 73 K C 1.393 177.819 176.600 -0.291 0.000 1.048 73 K CA 1.051 57.186 56.287 -0.253 0.000 0.930 73 K CB 0.266 32.679 32.500 -0.146 0.000 0.714 73 K HN 0.233 nan 8.250 nan 0.000 0.438 74 K N 0.404 120.666 120.400 -0.230 0.000 2.442 74 K HA -0.068 4.252 4.320 0.000 0.000 0.198 74 K C 0.221 176.674 176.600 -0.245 0.000 1.042 74 K CA 0.816 56.983 56.287 -0.199 0.000 0.958 74 K CB 0.097 32.522 32.500 -0.125 0.000 0.766 74 K HN 0.153 nan 8.250 nan 0.000 0.474 75 K N 0.624 120.834 120.400 -0.316 0.000 3.391 75 K HA -0.140 4.180 4.320 0.000 0.000 0.307 75 K C -0.318 176.294 176.600 0.020 0.000 1.304 75 K CA 1.240 57.376 56.287 -0.252 0.000 0.904 75 K CB -1.280 30.886 32.500 -0.558 0.000 1.293 75 K HN 0.397 nan 8.250 nan 0.000 0.470 76 D N 0.119 120.494 120.400 -0.041 0.000 2.643 76 D HA 0.117 4.757 4.640 0.000 0.000 0.244 76 D C 0.093 176.470 176.300 0.128 0.000 1.257 76 D CA -0.633 53.406 54.000 0.064 0.000 0.831 76 D CB -0.484 40.332 40.800 0.026 0.000 1.043 76 D HN 0.238 nan 8.370 nan 0.000 0.488 77 F N 0.503 120.309 119.950 -0.241 0.000 2.988 77 F HA -0.248 4.280 4.527 0.000 0.000 0.287 77 F C 0.362 175.795 175.800 -0.611 0.000 0.781 77 F CA 0.828 58.521 58.000 -0.511 0.000 1.221 77 F CB -2.380 36.457 39.000 -0.272 0.000 1.392 77 F HN 0.187 nan 8.300 nan 0.000 0.425 78 S N -0.625 114.846 115.700 -0.381 0.000 2.592 78 S HA 0.467 4.937 4.470 0.000 0.000 0.305 78 S C -0.354 174.092 174.600 -0.257 0.000 1.118 78 S CA -0.655 57.424 58.200 -0.201 0.000 1.075 78 S CB -0.216 62.935 63.200 -0.081 0.000 1.107 78 S HN 0.273 nan 8.310 nan 0.000 0.503 79 W N 2.322 123.694 121.300 0.120 0.000 2.303 79 W HA 0.443 5.103 4.660 0.000 0.000 0.318 79 W C 0.613 177.093 176.519 -0.066 0.000 1.362 79 W CA -0.513 56.852 57.345 0.033 0.000 1.234 79 W CB 0.264 29.781 29.460 0.094 0.000 1.248 79 W HN 0.547 nan 8.180 nan 0.000 0.546 80 E N 1.607 121.860 120.200 0.088 0.000 2.317 80 E HA 0.357 4.707 4.350 0.000 0.000 0.270 80 E C -1.312 175.307 176.600 0.030 0.000 0.885 80 E CA -1.077 55.355 56.400 0.053 0.000 0.760 80 E CB 1.577 31.334 29.700 0.096 0.000 1.227 80 E HN 0.348 nan 8.360 nan 0.000 0.434 81 W N 1.140 122.571 121.300 0.218 0.000 2.316 81 W HA 0.130 4.790 4.660 0.000 0.000 0.321 81 W C 1.645 178.244 176.519 0.133 0.000 1.203 81 W CA -0.307 57.155 57.345 0.195 0.000 1.214 81 W CB 1.195 30.768 29.460 0.189 0.000 1.169 81 W HN 0.665 nan 8.180 nan 0.000 0.561 82 T N -2.669 112.140 114.554 0.426 0.000 2.915 82 T HA -0.248 4.102 4.350 0.000 0.000 0.269 82 T C 1.000 175.576 174.700 -0.207 0.000 1.071 82 T CA 1.600 63.815 62.100 0.191 0.000 1.132 82 T CB -0.222 68.793 68.868 0.245 0.000 0.878 82 T HN 0.515 nan 8.240 nan 0.000 0.479 83 D N 1.067 121.341 120.400 -0.211 0.000 2.340 83 D HA 0.008 4.649 4.640 0.000 0.000 0.220 83 D C 0.941 177.170 176.300 -0.119 0.000 1.039 83 D CA -0.238 53.469 54.000 -0.488 0.000 0.866 83 D CB -0.602 40.076 40.800 -0.204 0.000 0.913 83 D HN 0.478 nan 8.370 nan 0.000 0.523 84 R N -0.675 119.857 120.500 0.053 0.000 3.878 84 R HA -0.147 4.193 4.340 0.000 0.000 0.330 84 R C -0.255 176.146 176.300 0.168 0.000 1.186 84 R CA 0.863 57.038 56.100 0.125 0.000 0.885 84 R CB -2.661 27.677 30.300 0.063 0.000 1.377 84 R HN 0.486 nan 8.270 nan 0.000 0.523 85 S N -1.041 114.798 115.700 0.231 0.000 2.632 85 S HA 0.482 4.952 4.470 0.000 0.000 0.271 85 S C 0.841 175.677 174.600 0.395 0.000 1.260 85 S CA -0.992 57.332 58.200 0.207 0.000 1.010 85 S CB 1.671 64.959 63.200 0.146 0.000 0.965 85 S HN 0.274 nan 8.310 nan 0.000 0.534 86 C N 1.931 121.394 119.300 0.273 0.000 2.679 86 C HA 0.288 4.748 4.460 0.000 0.000 0.417 86 C C 1.278 176.630 174.990 0.603 0.000 1.302 86 C CA -0.338 58.886 59.018 0.343 0.000 1.973 86 C CB -0.384 27.478 27.740 0.203 0.000 2.715 86 C HN 0.886 nan 8.230 nan 0.000 0.628 87 T N 2.532 117.419 114.554 0.554 0.000 3.579 87 T HA 0.115 4.465 4.350 0.000 0.000 0.328 87 T C 0.622 175.620 174.700 0.497 0.000 1.481 87 T CA 0.030 62.514 62.100 0.640 0.000 1.144 87 T CB -0.419 68.667 68.868 0.365 0.000 1.205 87 T HN 0.825 nan 8.240 nan 0.000 0.812 88 D N 0.661 121.392 120.400 0.553 0.000 2.368 88 D HA 0.059 4.699 4.640 0.000 0.000 0.218 88 D C -0.019 176.561 176.300 0.467 0.000 1.112 88 D CA -0.330 53.916 54.000 0.409 0.000 0.834 88 D CB 0.015 41.007 40.800 0.321 0.000 0.953 88 D HN 0.518 nan 8.370 nan 0.000 0.505 89 Y N -0.139 120.385 120.300 0.374 0.000 2.521 89 Y HA 0.522 5.072 4.550 0.000 0.000 0.332 89 Y C -2.288 173.737 175.900 0.208 0.000 1.121 89 Y CA -1.113 57.145 58.100 0.263 0.000 1.037 89 Y CB 1.295 39.938 38.460 0.304 0.000 1.330 89 Y HN -0.124 nan 8.280 nan 0.000 0.452 90 L N 4.258 124.979 121.223 -0.836 0.000 2.505 90 L HA 0.585 4.925 4.340 0.000 0.000 0.259 90 L C -0.792 175.139 176.870 -1.565 0.000 0.952 90 L CA -0.825 53.361 54.840 -1.090 0.000 0.840 90 L CB 2.673 44.433 42.059 -0.498 0.000 1.358 90 L HN 0.709 nan 8.230 nan 0.000 0.409 91 T N 0.711 113.988 114.554 -2.127 0.000 3.631 91 T HA 0.319 4.669 4.350 0.000 0.000 0.256 91 T C -1.088 172.912 174.700 -1.167 0.000 1.187 91 T CA -0.289 60.944 62.100 -1.445 0.000 1.667 91 T CB -0.124 68.014 68.868 -1.217 0.000 0.804 91 T HN 0.381 nan 8.240 nan 0.000 0.639 92 W N 2.057 123.021 121.300 -0.559 0.000 2.158 92 W HA 0.389 5.049 4.660 0.000 0.000 0.339 92 W C 0.986 177.394 176.519 -0.185 0.000 1.294 92 W CA -0.411 56.781 57.345 -0.255 0.000 1.231 92 W CB 0.355 29.718 29.460 -0.163 0.000 1.143 92 W HN 0.402 nan 8.180 nan 0.000 0.571 93 D N 1.400 121.915 120.400 0.192 0.000 2.414 93 D HA 0.026 4.666 4.640 0.000 0.000 0.259 93 D C -0.416 175.926 176.300 0.069 0.000 1.269 93 D CA -0.355 53.695 54.000 0.083 0.000 1.028 93 D CB 0.572 41.423 40.800 0.084 0.000 1.093 93 D HN 0.216 nan 8.370 nan 0.000 0.545 94 K N 0.730 121.145 120.400 0.025 0.000 2.453 94 K HA -0.058 4.262 4.320 0.000 0.000 0.280 94 K C -0.247 176.355 176.600 0.003 0.000 1.045 94 K CA 0.502 56.793 56.287 0.007 0.000 1.059 94 K CB -0.465 32.032 32.500 -0.006 0.000 0.901 94 K HN 0.535 nan 8.250 nan 0.000 0.475 95 N N 2.140 120.834 118.700 -0.009 0.000 2.776 95 N HA -0.182 4.558 4.740 0.000 0.000 0.250 95 N C -1.176 174.309 175.510 -0.042 0.000 1.112 95 N CA 0.432 53.466 53.050 -0.025 0.000 0.733 95 N CB -0.428 38.049 38.487 -0.017 0.000 1.097 95 N HN 0.582 nan 8.380 nan 0.000 0.558 96 Q N -0.247 119.518 119.800 -0.059 0.000 2.399 96 Q HA 0.546 4.886 4.340 0.000 0.000 0.276 96 Q C -2.455 173.218 176.000 -0.545 0.000 1.098 96 Q CA -1.555 54.154 55.803 -0.155 0.000 0.827 96 Q CB 1.722 30.480 28.738 0.033 0.000 1.386 96 Q HN 0.033 nan 8.270 nan 0.000 0.443 97 P HA 0.191 nan 4.420 nan 0.000 0.281 97 P C -0.498 176.779 177.300 -0.038 0.000 1.249 97 P CA -0.229 62.569 63.100 -0.503 0.000 0.810 97 P CB 1.005 32.282 31.700 -0.705 0.000 1.008 98 D N -0.949 119.498 120.400 0.078 0.000 2.469 98 D HA 0.006 4.646 4.640 0.000 0.000 0.215 98 D C 0.275 176.707 176.300 0.220 0.000 1.154 98 D CA -0.344 53.750 54.000 0.157 0.000 0.832 98 D CB -0.968 39.905 40.800 0.120 0.000 1.008 98 D HN 0.261 nan 8.370 nan 0.000 0.506 99 H N -0.236 118.786 119.070 -0.080 0.000 2.684 99 H HA -0.266 4.290 4.556 0.000 0.000 0.309 99 H C -0.698 174.541 175.328 -0.149 0.000 1.102 99 H CA 0.246 56.117 56.048 -0.296 0.000 1.147 99 H CB -2.875 26.622 29.762 -0.441 0.000 1.391 99 H HN 0.472 nan 8.280 nan 0.000 0.398 100 Y N 1.294 121.560 120.300 -0.056 0.000 3.036 100 Y HA -0.199 4.351 4.550 0.000 0.000 0.354 100 Y C 1.324 177.183 175.900 -0.069 0.000 1.267 100 Y CA 1.553 59.627 58.100 -0.044 0.000 1.606 100 Y CB 0.237 38.678 38.460 -0.031 0.000 1.164 100 Y HN 0.529 nan 8.280 nan 0.000 0.587 101 Q N 3.667 123.141 119.800 -0.544 0.000 2.461 101 Q HA -0.482 3.858 4.340 0.000 0.000 0.264 101 Q C -0.023 175.866 176.000 -0.185 0.000 1.085 101 Q CA 0.871 56.422 55.803 -0.420 0.000 1.006 101 Q CB -1.270 27.177 28.738 -0.485 0.000 1.437 101 Q HN 0.947 nan 8.270 nan 0.000 0.514 102 N N -0.229 118.384 118.700 -0.146 0.000 2.708 102 N HA -0.224 4.516 4.740 0.000 0.000 0.251 102 N C 0.256 175.715 175.510 -0.085 0.000 1.017 102 N CA 2.098 55.088 53.050 -0.100 0.000 0.742 102 N CB -0.709 37.792 38.487 0.022 0.000 0.943 102 N HN 0.769 nan 8.380 nan 0.000 0.539 103 K N -1.411 118.854 120.400 -0.225 0.000 2.589 103 K HA 0.250 4.570 4.320 0.000 0.000 0.198 103 K C -0.543 175.911 176.600 -0.244 0.000 1.114 103 K CA -0.297 55.941 56.287 -0.082 0.000 1.070 103 K CB 0.669 33.173 32.500 0.006 0.000 0.860 103 K HN 0.058 nan 8.250 nan 0.000 0.536 104 E N 0.791 120.543 120.200 -0.748 0.000 2.182 104 E HA 0.315 4.665 4.350 0.000 0.000 0.258 104 E C -1.275 174.638 176.600 -1.145 0.000 0.879 104 E CA -0.694 55.348 56.400 -0.597 0.000 0.754 104 E CB 0.823 30.368 29.700 -0.260 0.000 1.162 104 E HN 0.225 nan 8.360 nan 0.000 0.419 105 F N 0.772 120.601 119.950 -0.201 0.000 2.811 105 F HA 0.281 4.808 4.527 0.000 0.000 0.342 105 F C -0.245 175.448 175.800 -0.178 0.000 1.203 105 F CA -0.400 57.440 58.000 -0.267 0.000 1.173 105 F CB 0.828 39.582 39.000 -0.410 0.000 1.094 105 F HN 0.293 nan 8.300 nan 0.000 0.510 106 c N 0.916 119.521 118.600 0.009 0.000 2.609 106 c HA 0.764 5.334 4.570 0.000 0.000 0.313 106 c C 0.037 174.268 174.090 0.235 0.000 1.175 106 c CA -1.118 55.074 56.329 -0.229 0.000 1.434 106 c CB 1.581 43.637 42.510 -0.757 0.000 2.005 106 c HN 0.027 nan 8.230 nan 0.000 0.471 107 V N 3.466 123.517 119.914 0.229 0.000 2.481 107 V HA 0.572 4.692 4.120 0.000 0.000 0.286 107 V C 0.017 176.405 176.094 0.491 0.000 1.042 107 V CA -0.247 62.225 62.300 0.288 0.000 0.928 107 V CB 1.433 33.200 31.823 -0.092 0.000 0.986 107 V HN 0.978 nan 8.190 nan 0.000 0.462 108 E N 4.552 124.935 120.200 0.304 0.000 2.312 108 E HA 0.668 5.018 4.350 0.000 0.000 0.267 108 E C -1.448 175.194 176.600 0.071 0.000 0.894 108 E CA -1.035 55.471 56.400 0.177 0.000 0.773 108 E CB 2.254 31.878 29.700 -0.127 0.000 1.241 108 E HN 0.463 nan 8.360 nan 0.000 0.432 109 L N 1.732 123.013 121.223 0.096 0.000 2.349 109 L HA 0.275 4.615 4.340 0.000 0.000 0.275 109 L C -0.247 176.687 176.870 0.108 0.000 1.115 109 L CA -1.072 53.861 54.840 0.156 0.000 0.820 109 L CB 1.305 43.528 42.059 0.273 0.000 1.135 109 L HN 0.411 nan 8.230 nan 0.000 0.445 110 V N 2.563 122.508 119.914 0.052 0.000 2.432 110 V HA -0.003 4.117 4.120 0.000 0.000 0.271 110 V C 1.155 177.062 176.094 -0.311 0.000 1.046 110 V CA 0.271 62.525 62.300 -0.078 0.000 0.945 110 V CB 1.317 33.120 31.823 -0.034 0.000 0.992 110 V HN 0.996 nan 8.190 nan 0.000 0.471 111 S N 4.762 120.192 115.700 -0.449 0.000 2.382 111 S HA -0.094 4.376 4.470 0.000 0.000 0.228 111 S C 1.642 175.931 174.600 -0.519 0.000 1.027 111 S CA 1.422 59.102 58.200 -0.866 0.000 0.991 111 S CB -0.216 62.711 63.200 -0.455 0.000 0.823 111 S HN 0.690 nan 8.310 nan 0.000 0.469 112 L N 1.267 122.329 121.223 -0.269 0.000 2.456 112 L HA -0.011 4.329 4.340 0.000 0.000 0.224 112 L C 2.142 178.929 176.870 -0.138 0.000 1.148 112 L CA 1.428 56.169 54.840 -0.165 0.000 0.825 112 L CB -0.553 41.442 42.059 -0.106 0.000 0.937 112 L HN 0.554 nan 8.230 nan 0.000 0.450 113 T N -4.154 110.305 114.554 -0.157 0.000 3.186 113 T HA 0.273 4.623 4.350 0.000 0.000 0.257 113 T C 1.265 175.915 174.700 -0.084 0.000 1.029 113 T CA 0.253 62.300 62.100 -0.088 0.000 0.916 113 T CB 0.450 69.291 68.868 -0.046 0.000 1.041 113 T HN 0.383 nan 8.240 nan 0.000 0.562 114 G N 1.414 110.114 108.800 -0.166 0.000 2.160 114 G HA2 -0.325 3.635 3.960 0.000 0.000 0.251 114 G HA3 -0.325 3.635 3.960 0.000 0.000 0.251 114 G C 0.344 175.288 174.900 0.073 0.000 1.008 114 G CA 0.042 45.104 45.100 -0.063 0.000 0.724 114 G HN 0.751 nan 8.290 nan 0.000 0.514 115 Y N -3.122 117.194 120.300 0.027 0.000 4.272 115 Y HA -0.302 4.248 4.550 0.000 0.000 0.232 115 Y C 1.875 177.824 175.900 0.082 0.000 1.149 115 Y CA 1.544 59.674 58.100 0.050 0.000 1.961 115 Y CB -1.770 36.705 38.460 0.025 0.000 1.611 115 Y HN 0.524 nan 8.280 nan 0.000 0.682 116 R N -0.243 120.343 120.500 0.143 0.000 2.146 116 R HA 0.301 4.641 4.340 0.000 0.000 0.206 116 R C 0.409 176.759 176.300 0.083 0.000 1.049 116 R CA 0.405 56.581 56.100 0.125 0.000 1.029 116 R CB 0.365 30.716 30.300 0.085 0.000 0.949 116 R HN 0.177 nan 8.270 nan 0.000 0.471 117 L N 0.596 121.858 121.223 0.065 0.000 2.375 117 L HA 0.337 4.677 4.340 0.000 0.000 0.268 117 L C -0.551 176.463 176.870 0.240 0.000 1.058 117 L CA -0.946 53.904 54.840 0.017 0.000 0.803 117 L CB 0.769 42.825 42.059 -0.006 0.000 1.212 117 L HN -0.053 nan 8.230 nan 0.000 0.451 118 W N 0.798 122.035 121.300 -0.104 0.000 2.497 118 W HA 0.497 5.157 4.660 0.000 0.000 0.359 118 W C -0.144 176.458 176.519 0.138 0.000 1.131 118 W CA -1.027 56.264 57.345 -0.091 0.000 1.280 118 W CB 0.654 29.853 29.460 -0.434 0.000 1.319 118 W HN 0.385 nan 8.180 nan 0.000 0.626 119 N N 1.042 119.995 118.700 0.422 0.000 2.452 119 N HA 0.103 4.843 4.740 0.000 0.000 0.277 119 N C -1.740 173.964 175.510 0.323 0.000 1.078 119 N CA -0.423 52.836 53.050 0.348 0.000 0.947 119 N CB 1.146 39.732 38.487 0.165 0.000 1.655 119 N HN 0.307 nan 8.380 nan 0.000 0.490 120 D N 1.412 121.980 120.400 0.281 0.000 2.351 120 D HA 0.294 4.934 4.640 0.000 0.000 0.251 120 D C -0.299 176.105 176.300 0.175 0.000 1.137 120 D CA 0.151 54.296 54.000 0.242 0.000 0.879 120 D CB 1.574 42.515 40.800 0.234 0.000 1.181 120 D HN 0.543 nan 8.370 nan 0.000 0.448 121 Q N 1.322 121.267 119.800 0.242 0.000 2.544 121 Q HA 0.440 4.780 4.340 0.000 0.000 0.291 121 Q C -1.471 174.695 176.000 0.278 0.000 1.068 121 Q CA -1.052 54.891 55.803 0.233 0.000 0.785 121 Q CB 1.840 30.715 28.738 0.229 0.000 1.481 121 Q HN 0.315 nan 8.270 nan 0.000 0.430 122 V N 2.516 122.576 119.914 0.243 0.000 2.493 122 V HA -0.063 4.057 4.120 0.000 0.000 0.292 122 V C 0.919 177.224 176.094 0.351 0.000 1.016 122 V CA 0.203 62.634 62.300 0.219 0.000 1.097 122 V CB 0.165 32.094 31.823 0.177 0.000 0.947 122 V HN 1.017 nan 8.190 nan 0.000 0.479 123 c N 3.301 122.012 118.600 0.186 0.000 2.419 123 c HA -0.069 4.501 4.570 0.000 0.000 0.283 123 c C 2.185 176.382 174.090 0.179 0.000 1.373 123 c CA 0.206 56.573 56.329 0.063 0.000 1.781 123 c CB -0.881 41.588 42.510 -0.070 0.000 1.886 123 c HN 0.885 nan 8.230 nan 0.000 0.520 124 E N 0.788 121.107 120.200 0.200 0.000 2.478 124 E HA 0.061 4.411 4.350 0.000 0.000 0.194 124 E C 1.024 177.770 176.600 0.244 0.000 1.045 124 E CA 0.179 56.690 56.400 0.184 0.000 0.868 124 E CB -0.014 29.762 29.700 0.126 0.000 0.885 124 E HN 0.512 nan 8.360 nan 0.000 0.505 125 S N 0.570 116.476 115.700 0.343 0.000 2.603 125 S HA 0.186 4.656 4.470 0.000 0.000 0.268 125 S C 0.090 174.947 174.600 0.428 0.000 1.317 125 S CA -0.336 58.052 58.200 0.312 0.000 1.012 125 S CB 0.694 64.048 63.200 0.257 0.000 0.926 125 S HN -0.106 nan 8.310 nan 0.000 0.539 126 K N 2.256 122.810 120.400 0.258 0.000 2.138 126 K HA 0.521 4.841 4.320 0.000 0.000 0.263 126 K C -1.135 175.511 176.600 0.078 0.000 0.965 126 K CA -0.821 55.623 56.287 0.261 0.000 0.868 126 K CB 1.074 33.679 32.500 0.174 0.000 1.083 126 K HN 0.586 nan 8.250 nan 0.000 0.443 127 D N -0.224 120.207 120.400 0.052 0.000 2.626 127 D HA 0.367 5.007 4.640 0.000 0.000 0.278 127 D C -0.820 175.551 176.300 0.119 0.000 1.211 127 D CA -0.536 53.368 54.000 -0.160 0.000 0.903 127 D CB 1.763 42.078 40.800 -0.809 0.000 1.408 127 D HN 0.549 nan 8.370 nan 0.000 0.454 128 A N -0.140 122.736 122.820 0.093 0.000 2.280 128 A HA 0.686 5.006 4.320 0.000 0.000 0.268 128 A C -0.612 177.185 177.584 0.355 0.000 1.111 128 A CA 0.062 52.199 52.037 0.167 0.000 0.814 128 A CB 0.038 19.058 19.000 0.033 0.000 1.093 128 A HN 0.457 nan 8.150 nan 0.000 0.498 129 F N -2.738 117.290 119.950 0.130 0.000 2.668 129 F HA 0.627 5.154 4.527 0.000 0.000 0.309 129 F C -1.305 174.623 175.800 0.214 0.000 1.117 129 F CA -1.230 56.893 58.000 0.206 0.000 0.951 129 F CB 1.406 40.534 39.000 0.214 0.000 1.323 129 F HN 0.417 nan 8.300 nan 0.000 0.451 130 L N 3.177 124.636 121.223 0.393 0.000 2.295 130 L HA 0.513 4.853 4.340 0.000 0.000 0.281 130 L C -0.930 176.161 176.870 0.369 0.000 1.018 130 L CA -0.461 54.562 54.840 0.305 0.000 0.841 130 L CB 0.742 42.998 42.059 0.329 0.000 1.218 130 L HN 0.901 nan 8.230 nan 0.000 0.424 131 c N 2.907 121.719 118.600 0.354 0.000 2.382 131 c HA 0.437 5.007 4.570 0.000 0.000 0.363 131 c C 0.234 174.481 174.090 0.262 0.000 1.213 131 c CA -0.406 56.140 56.329 0.361 0.000 2.363 131 c CB 1.417 44.213 42.510 0.477 0.000 2.397 131 c HN 0.718 nan 8.230 nan 0.000 0.573 132 Q N 0.913 120.818 119.800 0.175 0.000 2.285 132 Q HA 0.626 4.966 4.340 0.000 0.000 0.269 132 Q C -1.600 174.376 176.000 -0.039 0.000 1.030 132 Q CA -0.229 55.495 55.803 -0.131 0.000 0.788 132 Q CB 1.525 30.087 28.738 -0.292 0.000 1.266 132 Q HN 0.916 nan 8.270 nan 0.000 0.438 133 c N 2.435 120.980 118.600 -0.093 0.000 3.154 133 c HA 0.672 5.242 4.570 0.000 0.000 0.312 133 c C -1.304 172.645 174.090 -0.235 0.000 1.349 133 c CA -0.884 55.306 56.329 -0.232 0.000 1.518 133 c CB 2.210 44.400 42.510 -0.534 0.000 1.934 133 c HN 0.846 nan 8.230 nan 0.000 0.462 134 K N 0.554 120.760 120.400 -0.322 0.000 2.376 134 K HA 0.749 5.069 4.320 0.000 0.000 0.257 134 K C -1.218 175.173 176.600 -0.347 0.000 0.939 134 K CA 0.085 56.258 56.287 -0.190 0.000 0.809 134 K CB 1.055 33.474 32.500 -0.136 0.000 1.121 134 K HN 0.411 nan 8.250 nan 0.000 0.425 135 F N 0.000 119.851 119.950 -0.166 0.000 2.286 135 F HA 0.000 4.527 4.527 0.000 0.000 0.279 135 F CA 0.000 57.903 58.000 -0.162 0.000 1.383 135 F CB 0.000 38.874 39.000 -0.211 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574