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 2w3x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSMPRYYEYR HVVGFEETNL VGNVYYVNYL RWQGRCREMF LYEHAPEILD DATA SEQUENCE ELRADLKLFT LKAECEFFAE LAPFDRLAVR MRLVELTQTQ MELGFDYLRL DATA SEQUENCE GGDDLLVARG RQRIACMRGP NGRTEPVRVP AGLVRAFAPF RSATV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 S N 0.221 115.899 115.700 -0.037 0.000 2.575 2 S HA 0.289 4.760 4.470 0.000 0.000 0.215 2 S C 0.468 175.042 174.600 -0.044 0.000 0.966 2 S CA -0.426 57.747 58.200 -0.045 0.000 0.911 2 S CB -0.150 63.030 63.200 -0.034 0.000 0.780 2 S HN 0.393 nan 8.310 nan 0.000 0.514 3 M N 3.105 122.683 119.600 -0.036 0.000 2.248 3 M HA 0.276 4.756 4.480 0.000 0.000 0.345 3 M C -2.639 173.638 176.300 -0.038 0.000 1.243 3 M CA -1.399 53.886 55.300 -0.025 0.000 1.090 3 M CB -0.068 32.525 32.600 -0.011 0.000 1.683 3 M HN -0.072 nan 8.290 nan 0.000 0.450 4 P HA 0.058 nan 4.420 nan 0.000 0.263 4 P C -1.150 176.151 177.300 0.001 0.000 1.195 4 P CA 0.495 63.586 63.100 -0.014 0.000 0.762 4 P CB 0.397 32.109 31.700 0.020 0.000 0.799 5 R N 2.403 122.877 120.500 -0.043 0.000 2.700 5 R HA 0.573 4.913 4.340 0.000 0.000 0.253 5 R C -0.271 176.155 176.300 0.210 0.000 1.091 5 R CA -0.766 55.305 56.100 -0.049 0.000 1.104 5 R CB 0.819 31.010 30.300 -0.181 0.000 1.202 5 R HN 0.501 nan 8.270 nan 0.000 0.532 6 Y N -1.729 118.759 120.300 0.313 0.000 2.549 6 Y HA 0.458 5.008 4.550 0.001 0.000 0.339 6 Y C -1.010 175.091 175.900 0.335 0.000 1.053 6 Y CA -1.575 56.703 58.100 0.296 0.000 1.105 6 Y CB 0.702 39.233 38.460 0.117 0.000 1.258 6 Y HN 0.481 nan 8.280 nan 0.000 0.478 7 Y N 1.811 122.177 120.300 0.111 0.000 2.326 7 Y HA 0.391 4.941 4.550 0.000 0.000 0.337 7 Y C -0.484 175.532 175.900 0.193 0.000 1.023 7 Y CA -0.959 57.067 58.100 -0.124 0.000 1.143 7 Y CB 1.139 39.249 38.460 -0.584 0.000 1.183 7 Y HN 0.868 nan 8.280 nan 0.000 0.485 8 E N 5.812 125.731 120.200 -0.468 0.000 2.166 8 E HA 0.197 4.547 4.350 0.000 0.000 0.275 8 E C -2.087 174.288 176.600 -0.375 0.000 0.941 8 E CA -0.957 55.308 56.400 -0.226 0.000 0.784 8 E CB 0.940 30.668 29.700 0.046 0.000 1.115 8 E HN 0.673 nan 8.360 nan 0.000 0.399 9 Y N 4.516 124.684 120.300 -0.220 0.000 2.328 9 Y HA 0.438 4.989 4.550 0.000 0.000 0.337 9 Y C -1.108 174.730 175.900 -0.102 0.000 0.966 9 Y CA -0.834 57.201 58.100 -0.107 0.000 1.136 9 Y CB 0.847 39.326 38.460 0.032 0.000 1.170 9 Y HN 0.458 nan 8.280 nan 0.000 0.470 10 R N 4.214 124.342 120.500 -0.621 0.000 2.532 10 R HA 0.412 4.753 4.340 0.000 0.000 0.295 10 R C -1.612 174.236 176.300 -0.753 0.000 0.968 10 R CA -1.007 54.745 56.100 -0.580 0.000 0.916 10 R CB 1.320 31.445 30.300 -0.291 0.000 1.124 10 R HN 0.799 nan 8.270 nan 0.000 0.463 11 H N 0.728 119.348 119.070 -0.750 0.000 2.954 11 H HA 0.318 4.874 4.556 0.000 0.000 0.361 11 H C -1.560 173.532 175.328 -0.393 0.000 1.122 11 H CA -0.529 55.152 56.048 -0.611 0.000 1.217 11 H CB 1.439 30.707 29.762 -0.823 0.000 1.776 11 H HN 0.255 nan 8.280 nan 0.000 0.533 12 V N 5.903 125.348 119.914 -0.780 0.000 2.383 12 V HA 0.185 4.306 4.120 0.000 0.000 0.275 12 V C 0.040 175.714 176.094 -0.701 0.000 1.036 12 V CA -0.748 61.228 62.300 -0.540 0.000 0.889 12 V CB 1.216 32.849 31.823 -0.318 0.000 0.985 12 V HN 0.646 nan 8.190 nan 0.000 0.459 13 V N 5.434 125.134 119.914 -0.356 0.000 2.599 13 V HA 0.342 4.463 4.120 0.000 0.000 0.300 13 V C 1.087 177.144 176.094 -0.061 0.000 1.034 13 V CA 0.693 62.926 62.300 -0.111 0.000 1.115 13 V CB 0.597 32.427 31.823 0.011 0.000 0.934 13 V HN 0.981 nan 8.190 nan 0.000 0.485 14 G N 2.387 111.203 108.800 0.027 0.000 2.705 14 G HA2 0.513 4.474 3.960 0.000 0.000 0.299 14 G HA3 0.513 4.474 3.960 0.000 0.000 0.299 14 G C 0.038 174.862 174.900 -0.128 0.000 1.315 14 G CA -0.554 44.542 45.100 -0.006 0.000 1.045 14 G HN 0.491 nan 8.290 nan 0.000 0.517 15 F N -0.933 119.029 119.950 0.020 0.000 2.367 15 F HA 0.105 4.632 4.527 0.000 0.000 0.298 15 F C 2.519 178.326 175.800 0.013 0.000 1.094 15 F CA 1.122 59.111 58.000 -0.020 0.000 1.409 15 F CB 0.274 39.242 39.000 -0.053 0.000 1.064 15 F HN 0.579 nan 8.300 nan 0.000 0.528 16 E N 0.918 121.238 120.200 0.201 0.000 2.204 16 E HA -0.203 4.147 4.350 0.000 0.000 0.194 16 E C 1.478 178.131 176.600 0.088 0.000 0.989 16 E CA 1.221 57.695 56.400 0.124 0.000 0.824 16 E CB -0.065 29.702 29.700 0.112 0.000 0.756 16 E HN 0.501 nan 8.360 nan 0.000 0.477 17 E N 0.432 120.701 120.200 0.115 0.000 2.482 17 E HA -0.035 4.315 4.350 0.000 0.000 0.196 17 E C 0.509 177.162 176.600 0.089 0.000 1.047 17 E CA 0.733 57.196 56.400 0.105 0.000 0.869 17 E CB 0.262 30.090 29.700 0.212 0.000 0.836 17 E HN 0.251 nan 8.360 nan 0.000 0.520 18 T N 0.142 114.738 114.554 0.071 0.000 2.928 18 T HA 0.332 4.683 4.350 0.000 0.000 0.284 18 T C -0.034 174.691 174.700 0.043 0.000 1.008 18 T CA -1.087 61.051 62.100 0.063 0.000 1.057 18 T CB 1.438 70.326 68.868 0.035 0.000 1.018 18 T HN -0.013 nan 8.240 nan 0.000 0.493 19 N N 1.346 120.074 118.700 0.046 0.000 2.741 19 N HA 0.403 5.143 4.740 0.000 0.000 0.310 19 N C 1.162 176.681 175.510 0.014 0.000 1.295 19 N CA -1.110 51.938 53.050 -0.003 0.000 0.893 19 N CB -0.008 38.490 38.487 0.018 0.000 1.247 19 N HN 0.505 nan 8.380 nan 0.000 0.596 20 L N -1.857 119.363 121.223 -0.004 0.000 2.187 20 L HA 0.024 4.364 4.340 0.000 0.000 0.213 20 L C 1.477 178.359 176.870 0.019 0.000 1.100 20 L CA 1.032 55.875 54.840 0.005 0.000 0.765 20 L CB -1.410 40.645 42.059 -0.007 0.000 0.904 20 L HN 0.421 nan 8.230 nan 0.000 0.437 21 V N 0.942 120.874 119.914 0.030 0.000 2.490 21 V HA 0.043 4.164 4.120 0.000 0.000 0.250 21 V C 2.146 178.261 176.094 0.035 0.000 1.061 21 V CA 1.678 63.998 62.300 0.034 0.000 1.064 21 V CB -1.122 30.728 31.823 0.045 0.000 0.670 21 V HN 0.856 nan 8.190 nan 0.000 0.461 22 G N 0.694 109.518 108.800 0.040 0.000 2.201 22 G HA2 -0.220 3.740 3.960 0.000 0.000 0.212 22 G HA3 -0.220 3.740 3.960 0.000 0.000 0.212 22 G C -0.014 174.908 174.900 0.037 0.000 0.994 22 G CA 0.207 45.329 45.100 0.036 0.000 0.644 22 G HN 0.806 nan 8.290 nan 0.000 0.508 23 N N -0.654 118.081 118.700 0.059 0.000 2.741 23 N HA 0.651 5.391 4.740 0.000 0.000 0.310 23 N C -0.191 175.388 175.510 0.116 0.000 1.295 23 N CA -0.549 52.551 53.050 0.082 0.000 0.893 23 N CB 1.035 39.578 38.487 0.092 0.000 1.247 23 N HN 0.240 nan 8.380 nan 0.000 0.596 24 V N 0.971 120.987 119.914 0.169 0.000 2.508 24 V HA 0.050 4.170 4.120 0.000 0.000 0.281 24 V C -0.296 175.930 176.094 0.220 0.000 1.041 24 V CA -0.415 62.005 62.300 0.199 0.000 1.016 24 V CB -0.569 31.403 31.823 0.248 0.000 0.984 24 V HN 0.624 nan 8.190 nan 0.000 0.478 25 Y N 5.760 126.064 120.300 0.006 0.000 2.620 25 Y HA -0.006 4.544 4.550 0.000 0.000 0.330 25 Y C 1.413 177.257 175.900 -0.092 0.000 1.186 25 Y CA -0.196 57.868 58.100 -0.061 0.000 1.467 25 Y CB 0.430 38.809 38.460 -0.135 0.000 1.262 25 Y HN 0.797 nan 8.280 nan 0.000 0.550 26 Y N 3.209 123.156 120.300 -0.587 0.000 2.181 26 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 26 Y C 1.602 177.351 175.900 -0.252 0.000 1.179 26 Y CA 1.711 59.476 58.100 -0.560 0.000 1.179 26 Y CB -1.392 36.455 38.460 -1.023 0.000 0.973 26 Y HN 0.389 nan 8.280 nan 0.000 0.519 27 V N 2.125 121.178 119.914 -1.435 0.000 2.380 27 V HA -0.384 3.736 4.120 0.000 0.000 0.251 27 V C 2.200 178.041 176.094 -0.422 0.000 1.063 27 V CA 2.266 64.073 62.300 -0.821 0.000 1.055 27 V CB -0.849 30.576 31.823 -0.663 0.000 0.657 27 V HN 0.589 nan 8.190 nan 0.000 0.455 28 N N -0.741 117.680 118.700 -0.466 0.000 2.205 28 N HA -0.200 4.541 4.740 0.000 0.000 0.186 28 N C 1.753 176.547 175.510 -1.193 0.000 1.015 28 N CA 1.692 54.234 53.050 -0.847 0.000 0.862 28 N CB -0.345 37.568 38.487 -0.957 0.000 0.986 28 N HN 0.605 nan 8.380 nan 0.000 0.429 29 Y N 0.971 120.856 120.300 -0.691 0.000 2.224 29 Y HA -0.072 4.478 4.550 0.000 0.000 0.289 29 Y C 2.258 178.112 175.900 -0.076 0.000 1.146 29 Y CA 0.586 58.540 58.100 -0.245 0.000 1.182 29 Y CB -0.225 38.172 38.460 -0.104 0.000 0.983 29 Y HN -0.041 nan 8.280 nan 0.000 0.524 30 L N -0.665 120.558 121.223 0.000 0.000 2.156 30 L HA -0.128 4.212 4.340 0.000 0.000 0.208 30 L C 2.404 179.197 176.870 -0.128 0.000 1.095 30 L CA 1.147 55.960 54.840 -0.044 0.000 0.770 30 L CB -0.433 41.608 42.059 -0.029 0.000 0.914 30 L HN 0.050 nan 8.230 nan 0.000 0.439 31 R N -0.804 119.560 120.500 -0.227 0.000 2.073 31 R HA -0.184 4.156 4.340 0.000 0.000 0.234 31 R C 2.077 178.303 176.300 -0.123 0.000 1.134 31 R CA 1.633 57.599 56.100 -0.224 0.000 0.952 31 R CB -0.408 29.686 30.300 -0.343 0.000 0.850 31 R HN 0.385 nan 8.270 nan 0.000 0.433 32 W N 1.623 122.850 121.300 -0.121 0.000 2.421 32 W HA -0.121 4.539 4.660 0.000 0.000 0.270 32 W C 1.933 178.254 176.519 -0.329 0.000 1.233 32 W CA 0.573 57.812 57.345 -0.177 0.000 1.226 32 W CB -0.650 28.826 29.460 0.027 0.000 1.121 32 W HN 0.316 nan 8.180 nan 0.000 0.579 33 Q N -0.690 118.989 119.800 -0.202 0.000 2.079 33 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 33 Q C 2.594 178.382 176.000 -0.353 0.000 0.974 33 Q CA 1.603 56.984 55.803 -0.703 0.000 0.840 33 Q CB -0.828 27.362 28.738 -0.914 0.000 0.898 33 Q HN 0.271 nan 8.270 nan 0.000 0.430 34 G N 0.934 109.616 108.800 -0.196 0.000 2.408 34 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 34 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 34 G C 1.516 176.355 174.900 -0.103 0.000 1.150 34 G CA 0.670 45.712 45.100 -0.097 0.000 0.776 34 G HN 0.112 nan 8.290 nan 0.000 0.542 35 R N 0.256 120.647 120.500 -0.181 0.000 2.073 35 R HA -0.061 4.280 4.340 0.000 0.000 0.234 35 R C 2.493 178.556 176.300 -0.396 0.000 1.134 35 R CA 1.679 57.603 56.100 -0.294 0.000 0.952 35 R CB -1.443 28.614 30.300 -0.405 0.000 0.850 35 R HN 0.321 nan 8.270 nan 0.000 0.433 36 C N 1.280 120.311 119.300 -0.449 0.000 2.432 36 C HA -0.068 4.393 4.460 0.000 0.000 0.277 36 C C 2.844 177.931 174.990 0.161 0.000 1.249 36 C CA 1.438 60.374 59.018 -0.135 0.000 1.725 36 C CB -0.991 26.809 27.740 0.101 0.000 2.028 36 C HN 0.689 nan 8.230 nan 0.000 0.477 37 R N 1.407 122.012 120.500 0.174 0.000 2.120 37 R HA -0.145 4.196 4.340 0.000 0.000 0.234 37 R C 1.979 178.375 176.300 0.159 0.000 1.123 37 R CA 2.192 58.422 56.100 0.216 0.000 0.975 37 R CB -0.886 29.575 30.300 0.268 0.000 0.866 37 R HN 0.844 nan 8.270 nan 0.000 0.446 38 E N 0.348 120.595 120.200 0.078 0.000 2.216 38 E HA -0.084 4.266 4.350 0.000 0.000 0.192 38 E C 1.883 178.522 176.600 0.066 0.000 0.988 38 E CA 0.440 56.876 56.400 0.060 0.000 0.834 38 E CB -0.066 29.646 29.700 0.020 0.000 0.772 38 E HN 0.237 nan 8.360 nan 0.000 0.479 39 M N 0.393 120.041 119.600 0.081 0.000 2.319 39 M HA 0.022 4.502 4.480 0.000 0.000 0.265 39 M C 1.961 178.326 176.300 0.109 0.000 1.068 39 M CA 0.831 56.233 55.300 0.169 0.000 1.118 39 M CB -0.825 31.937 32.600 0.269 0.000 1.395 39 M HN 0.205 nan 8.290 nan 0.000 0.435 40 F N 1.362 121.130 119.950 -0.303 0.000 2.113 40 F HA -0.156 4.371 4.527 0.000 0.000 0.297 40 F C 1.918 177.507 175.800 -0.352 0.000 1.103 40 F CA 1.492 58.979 58.000 -0.856 0.000 1.248 40 F CB -0.444 37.947 39.000 -1.014 0.000 0.999 40 F HN 0.000 nan 8.300 nan 0.000 0.475 41 L N -0.799 120.232 121.223 -0.320 0.000 2.046 41 L HA -0.249 4.092 4.340 0.000 0.000 0.208 41 L C 2.483 179.216 176.870 -0.229 0.000 1.077 41 L CA 1.913 56.566 54.840 -0.311 0.000 0.747 41 L CB -1.175 40.853 42.059 -0.052 0.000 0.896 41 L HN 0.303 nan 8.230 nan 0.000 0.432 42 Y N 1.057 121.235 120.300 -0.204 0.000 2.165 42 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 42 Y C 2.485 178.262 175.900 -0.205 0.000 1.155 42 Y CA 1.900 59.911 58.100 -0.148 0.000 1.164 42 Y CB 0.006 38.424 38.460 -0.071 0.000 0.978 42 Y HN 0.197 nan 8.280 nan 0.000 0.513 43 E N -1.491 118.529 120.200 -0.299 0.000 2.112 43 E HA -0.143 4.208 4.350 0.000 0.000 0.190 43 E C 1.631 177.808 176.600 -0.705 0.000 0.979 43 E CA 1.049 57.151 56.400 -0.497 0.000 0.814 43 E CB -0.121 29.375 29.700 -0.340 0.000 0.762 43 E HN 0.671 nan 8.360 nan 0.000 0.460 44 H N -1.147 117.590 119.070 -0.556 0.000 2.750 44 H HA 0.380 4.937 4.556 0.000 0.000 0.263 44 H C 0.334 175.395 175.328 -0.446 0.000 0.964 44 H CA 0.685 56.409 56.048 -0.540 0.000 1.205 44 H CB 1.308 30.564 29.762 -0.843 0.000 1.454 44 H HN 0.033 nan 8.280 nan 0.000 0.503 45 A N 1.599 124.205 122.820 -0.356 0.000 3.339 45 A HA 0.232 4.552 4.320 0.000 0.000 0.219 45 A C -1.873 175.606 177.584 -0.174 0.000 0.974 45 A CA -0.702 51.201 52.037 -0.224 0.000 1.050 45 A CB 0.401 19.282 19.000 -0.199 0.000 1.271 45 A HN -0.037 nan 8.150 nan 0.000 0.565 46 P HA -0.238 nan 4.420 nan 0.000 0.218 46 P C 1.044 178.302 177.300 -0.071 0.000 1.146 46 P CA 1.566 64.585 63.100 -0.136 0.000 0.813 46 P CB 0.142 31.715 31.700 -0.212 0.000 0.778 47 E N -0.050 120.107 120.200 -0.071 0.000 2.472 47 E HA -0.117 4.234 4.350 0.000 0.000 0.200 47 E C 1.714 178.303 176.600 -0.018 0.000 1.046 47 E CA 0.588 56.965 56.400 -0.039 0.000 0.871 47 E CB -0.822 28.856 29.700 -0.037 0.000 0.806 47 E HN 0.241 nan 8.360 nan 0.000 0.533 48 I N 1.025 121.584 120.570 -0.019 0.000 2.614 48 I HA -0.163 4.007 4.170 0.000 0.000 0.258 48 I C 2.309 178.436 176.117 0.017 0.000 1.189 48 I CA 0.413 61.717 61.300 0.006 0.000 1.462 48 I CB -0.989 37.018 38.000 0.013 0.000 1.092 48 I HN 0.159 nan 8.210 nan 0.000 0.442 49 L N 1.511 122.742 121.223 0.013 0.000 2.012 49 L HA -0.205 4.135 4.340 0.000 0.000 0.210 49 L C 2.048 178.930 176.870 0.020 0.000 1.073 49 L CA 2.001 56.855 54.840 0.022 0.000 0.748 49 L CB -0.887 41.189 42.059 0.027 0.000 0.891 49 L HN 0.191 nan 8.230 nan 0.000 0.431 50 D N -0.291 120.117 120.400 0.013 0.000 2.182 50 D HA -0.205 4.435 4.640 0.000 0.000 0.201 50 D C 1.937 178.247 176.300 0.016 0.000 0.986 50 D CA 1.655 55.662 54.000 0.013 0.000 0.847 50 D CB 0.039 40.843 40.800 0.007 0.000 0.942 50 D HN 0.626 nan 8.370 nan 0.000 0.467 51 E N 0.341 120.552 120.200 0.019 0.000 2.112 51 E HA -0.026 4.324 4.350 0.000 0.000 0.190 51 E C 2.345 178.963 176.600 0.030 0.000 0.979 51 E CA 0.237 56.652 56.400 0.024 0.000 0.814 51 E CB 0.009 29.725 29.700 0.027 0.000 0.762 51 E HN 0.272 nan 8.360 nan 0.000 0.460 52 L N 0.395 121.637 121.223 0.032 0.000 2.291 52 L HA -0.071 4.269 4.340 0.000 0.000 0.214 52 L C 2.334 179.223 176.870 0.031 0.000 1.120 52 L CA 0.761 55.623 54.840 0.037 0.000 0.799 52 L CB -0.142 41.940 42.059 0.038 0.000 0.925 52 L HN -0.007 nan 8.230 nan 0.000 0.446 53 R N -0.606 119.909 120.500 0.026 0.000 2.210 53 R HA 0.101 4.441 4.340 0.000 0.000 0.203 53 R C 1.902 178.215 176.300 0.021 0.000 1.010 53 R CA 0.669 56.783 56.100 0.022 0.000 1.008 53 R CB 0.050 30.361 30.300 0.019 0.000 0.923 53 R HN 0.325 nan 8.270 nan 0.000 0.469 54 A N 0.496 123.329 122.820 0.022 0.000 2.712 54 A HA -0.013 4.307 4.320 0.000 0.000 0.211 54 A C 1.127 178.725 177.584 0.024 0.000 1.877 54 A CA 0.954 53.003 52.037 0.020 0.000 0.686 54 A CB -0.277 18.734 19.000 0.019 0.000 1.308 54 A HN 0.108 nan 8.150 nan 0.000 0.498 55 D N -2.146 118.270 120.400 0.025 0.000 2.474 55 D HA 0.171 4.811 4.640 0.000 0.000 0.213 55 D C -0.137 176.185 176.300 0.035 0.000 1.120 55 D CA -0.331 53.686 54.000 0.028 0.000 0.836 55 D CB 0.160 40.974 40.800 0.023 0.000 1.019 55 D HN 0.157 nan 8.370 nan 0.000 0.507 56 L N 1.344 122.589 121.223 0.038 0.000 2.367 56 L HA 0.382 4.722 4.340 0.000 0.000 0.275 56 L C -0.794 176.111 176.870 0.059 0.000 1.129 56 L CA 0.315 55.183 54.840 0.048 0.000 0.839 56 L CB 0.640 42.727 42.059 0.047 0.000 1.133 56 L HN -0.306 nan 8.230 nan 0.000 0.453 57 K N 5.044 125.489 120.400 0.074 0.000 2.443 57 K HA 0.540 4.860 4.320 0.000 0.000 0.252 57 K C -1.343 175.330 176.600 0.123 0.000 0.933 57 K CA -0.240 56.105 56.287 0.096 0.000 0.792 57 K CB 1.777 34.346 32.500 0.116 0.000 1.185 57 K HN 0.536 nan 8.250 nan 0.000 0.425 58 L N 4.005 125.299 121.223 0.118 0.000 2.270 58 L HA 0.428 4.768 4.340 0.000 0.000 0.286 58 L C -0.601 176.362 176.870 0.154 0.000 1.059 58 L CA -0.742 54.178 54.840 0.133 0.000 0.839 58 L CB 0.147 42.273 42.059 0.111 0.000 1.221 58 L HN 0.504 nan 8.230 nan 0.000 0.431 59 F N 2.767 122.740 119.950 0.038 0.000 2.404 59 F HA 0.251 4.778 4.527 0.000 0.000 0.358 59 F C 0.689 176.509 175.800 0.034 0.000 1.120 59 F CA -0.275 57.743 58.000 0.032 0.000 1.144 59 F CB 1.043 40.059 39.000 0.025 0.000 1.133 59 F HN 0.276 nan 8.300 nan 0.000 0.495 60 T N 8.230 122.651 114.554 -0.221 0.000 2.752 60 T HA 0.197 4.547 4.350 0.000 0.000 0.295 60 T C 1.536 176.213 174.700 -0.038 0.000 0.923 60 T CA -0.182 61.866 62.100 -0.087 0.000 1.112 60 T CB 0.523 69.316 68.868 -0.125 0.000 0.884 60 T HN 0.613 nan 8.240 nan 0.000 0.525 61 L N 2.387 123.722 121.223 0.186 0.000 2.270 61 L HA 0.303 4.643 4.340 0.000 0.000 0.210 61 L C 1.123 178.068 176.870 0.125 0.000 1.104 61 L CA 0.728 55.718 54.840 0.250 0.000 0.804 61 L CB 0.063 42.249 42.059 0.212 0.000 0.937 61 L HN 0.475 nan 8.230 nan 0.000 0.450 62 K N -0.147 120.300 120.400 0.077 0.000 2.572 62 K HA 0.633 4.953 4.320 0.000 0.000 0.263 62 K C -1.978 174.652 176.600 0.050 0.000 0.932 62 K CA -0.452 55.869 56.287 0.056 0.000 0.838 62 K CB 2.169 34.704 32.500 0.059 0.000 1.366 62 K HN -0.125 nan 8.250 nan 0.000 0.425 63 A N 3.339 126.181 122.820 0.037 0.000 2.398 63 A HA 0.623 4.943 4.320 0.000 0.000 0.301 63 A C -1.512 176.093 177.584 0.035 0.000 1.041 63 A CA -0.613 51.447 52.037 0.039 0.000 0.711 63 A CB 1.207 20.212 19.000 0.009 0.000 1.240 63 A HN 0.806 nan 8.150 nan 0.000 0.420 64 E N 0.084 120.308 120.200 0.041 0.000 2.413 64 E HA 0.685 5.036 4.350 0.000 0.000 0.277 64 E C -1.510 175.073 176.600 -0.028 0.000 0.958 64 E CA -0.825 55.584 56.400 0.014 0.000 0.779 64 E CB 1.934 31.646 29.700 0.020 0.000 1.278 64 E HN 0.867 nan 8.360 nan 0.000 0.456 65 C N 1.309 120.528 119.300 -0.135 0.000 2.985 65 C HA 0.470 4.931 4.460 0.000 0.000 0.332 65 C C -1.492 173.121 174.990 -0.628 0.000 1.164 65 C CA -0.163 58.607 59.018 -0.414 0.000 1.347 65 C CB 1.373 28.744 27.740 -0.615 0.000 1.764 65 C HN 0.879 nan 8.230 nan 0.000 0.489 66 E N 2.906 122.657 120.200 -0.750 0.000 2.199 66 E HA 0.562 4.912 4.350 0.000 0.000 0.269 66 E C -1.546 174.308 176.600 -1.243 0.000 0.899 66 E CA -0.294 55.717 56.400 -0.648 0.000 0.772 66 E CB 1.715 31.281 29.700 -0.224 0.000 1.155 66 E HN 0.555 nan 8.360 nan 0.000 0.408 67 F N 2.092 121.613 119.950 -0.715 0.000 2.444 67 F HA 0.366 4.893 4.527 0.000 0.000 0.342 67 F C 0.491 175.992 175.800 -0.499 0.000 1.121 67 F CA -0.669 56.865 58.000 -0.775 0.000 0.997 67 F CB 0.705 39.341 39.000 -0.605 0.000 1.130 67 F HN 0.524 nan 8.300 nan 0.000 0.454 68 F N 0.982 120.958 119.950 0.043 0.000 2.712 68 F HA 0.582 5.110 4.527 0.000 0.000 0.297 68 F C 1.007 176.840 175.800 0.055 0.000 1.114 68 F CA -0.115 57.909 58.000 0.041 0.000 1.305 68 F CB 0.417 39.434 39.000 0.029 0.000 1.086 68 F HN 0.530 nan 8.300 nan 0.000 0.599 69 A N 0.144 123.086 122.820 0.203 0.000 2.529 69 A HA 0.641 4.962 4.320 0.000 0.000 0.296 69 A C -1.255 176.421 177.584 0.154 0.000 1.205 69 A CA -0.775 51.362 52.037 0.166 0.000 0.671 69 A CB 1.003 20.110 19.000 0.178 0.000 1.301 69 A HN 0.077 nan 8.150 nan 0.000 0.450 70 E N -0.289 119.997 120.200 0.145 0.000 2.212 70 E HA 0.652 5.002 4.350 0.000 0.000 0.270 70 E C -1.418 175.294 176.600 0.186 0.000 0.956 70 E CA -0.536 55.959 56.400 0.159 0.000 0.825 70 E CB 2.030 31.793 29.700 0.104 0.000 1.167 70 E HN 0.442 nan 8.360 nan 0.000 0.400 71 L N 1.567 122.924 121.223 0.224 0.000 2.362 71 L HA 0.657 4.998 4.340 0.000 0.000 0.275 71 L C -0.469 176.473 176.870 0.121 0.000 0.998 71 L CA -0.734 54.217 54.840 0.185 0.000 0.820 71 L CB 1.779 43.984 42.059 0.244 0.000 1.270 71 L HN 0.592 nan 8.230 nan 0.000 0.415 72 A N 4.295 127.152 122.820 0.062 0.000 2.322 72 A HA 0.893 5.214 4.320 0.000 0.000 0.327 72 A C -2.633 174.908 177.584 -0.070 0.000 1.134 72 A CA -1.852 50.185 52.037 -0.000 0.000 0.831 72 A CB 0.900 19.897 19.000 -0.005 0.000 1.288 72 A HN 0.405 nan 8.150 nan 0.000 0.472 73 P HA 0.230 nan 4.420 nan 0.000 0.267 73 P C -0.192 176.949 177.300 -0.265 0.000 1.200 73 P CA 0.587 63.407 63.100 -0.468 0.000 0.772 73 P CB -0.060 31.007 31.700 -1.053 0.000 0.855 74 F N -1.519 118.272 119.950 -0.265 0.000 2.748 74 F HA -0.201 4.326 4.527 0.000 0.000 0.370 74 F C 0.562 176.278 175.800 -0.140 0.000 0.620 74 F CA 0.553 58.443 58.000 -0.183 0.000 1.233 74 F CB -2.520 36.400 39.000 -0.133 0.000 1.708 74 F HN 0.312 nan 8.300 nan 0.000 0.298 75 D N 1.281 121.709 120.400 0.047 0.000 2.399 75 D HA 0.268 4.908 4.640 0.000 0.000 0.241 75 D C 0.816 177.075 176.300 -0.069 0.000 1.133 75 D CA 0.110 54.110 54.000 -0.000 0.000 0.890 75 D CB 0.520 41.324 40.800 0.006 0.000 1.201 75 D HN 0.147 nan 8.370 nan 0.000 0.432 76 R N 1.420 121.872 120.500 -0.079 0.000 2.229 76 R HA 0.392 4.733 4.340 0.000 0.000 0.328 76 R C -0.462 175.756 176.300 -0.138 0.000 1.009 76 R CA -0.858 55.162 56.100 -0.133 0.000 0.864 76 R CB 1.008 31.241 30.300 -0.111 0.000 1.085 76 R HN 0.246 nan 8.270 nan 0.000 0.453 77 L N 2.030 123.123 121.223 -0.218 0.000 2.331 77 L HA 0.708 5.048 4.340 0.000 0.000 0.275 77 L C -1.046 175.675 176.870 -0.247 0.000 1.022 77 L CA -0.293 54.412 54.840 -0.224 0.000 0.812 77 L CB 1.919 43.752 42.059 -0.376 0.000 1.257 77 L HN 0.711 nan 8.230 nan 0.000 0.435 78 A N 4.667 127.391 122.820 -0.160 0.000 2.335 78 A HA 0.715 5.035 4.320 0.000 0.000 0.304 78 A C -1.429 176.090 177.584 -0.109 0.000 1.118 78 A CA -0.526 51.417 52.037 -0.156 0.000 0.757 78 A CB 1.278 20.213 19.000 -0.107 0.000 1.188 78 A HN 0.503 nan 8.150 nan 0.000 0.460 79 V N 3.721 123.579 119.914 -0.094 0.000 2.347 79 V HA 0.406 4.526 4.120 0.000 0.000 0.280 79 V C 0.171 176.266 176.094 0.002 0.000 1.021 79 V CA -0.393 61.864 62.300 -0.071 0.000 0.847 79 V CB 1.011 32.859 31.823 0.041 0.000 0.990 79 V HN 0.879 nan 8.190 nan 0.000 0.444 80 R N 4.904 125.366 120.500 -0.064 0.000 2.295 80 R HA 0.630 4.970 4.340 0.000 0.000 0.324 80 R C -0.493 175.806 176.300 -0.002 0.000 0.968 80 R CA -0.412 55.652 56.100 -0.060 0.000 0.837 80 R CB 1.863 31.918 30.300 -0.410 0.000 1.133 80 R HN 0.677 nan 8.270 nan 0.000 0.450 81 M N 3.060 122.697 119.600 0.061 0.000 2.436 81 M HA 0.467 4.947 4.480 0.000 0.000 0.331 81 M C -0.987 175.263 176.300 -0.084 0.000 1.135 81 M CA -0.443 54.768 55.300 -0.148 0.000 0.987 81 M CB 1.419 33.934 32.600 -0.140 0.000 1.687 81 M HN 0.512 nan 8.290 nan 0.000 0.445 82 R N 2.784 123.166 120.500 -0.196 0.000 2.725 82 R HA 0.519 4.859 4.340 0.000 0.000 0.277 82 R C -1.658 174.526 176.300 -0.194 0.000 0.987 82 R CA -1.012 55.048 56.100 -0.068 0.000 0.901 82 R CB 2.125 32.425 30.300 0.001 0.000 1.207 82 R HN 0.645 nan 8.270 nan 0.000 0.463 83 L N 3.670 124.806 121.223 -0.145 0.000 2.283 83 L HA 0.157 4.497 4.340 0.000 0.000 0.287 83 L C 0.691 177.452 176.870 -0.182 0.000 1.073 83 L CA 0.175 54.827 54.840 -0.313 0.000 0.822 83 L CB 1.405 43.235 42.059 -0.381 0.000 1.186 83 L HN 0.708 nan 8.230 nan 0.000 0.436 84 V N 1.298 121.101 119.914 -0.186 0.000 3.174 84 V HA 0.353 4.473 4.120 0.000 0.000 0.254 84 V C 0.545 176.583 176.094 -0.094 0.000 1.120 84 V CA 0.413 62.646 62.300 -0.112 0.000 1.114 84 V CB -0.433 31.334 31.823 -0.094 0.000 0.756 84 V HN 0.841 nan 8.190 nan 0.000 0.467 85 E N -0.223 119.904 120.200 -0.121 0.000 2.354 85 E HA 0.544 4.895 4.350 0.000 0.000 0.283 85 E C -2.259 174.275 176.600 -0.110 0.000 0.938 85 E CA -0.755 55.591 56.400 -0.090 0.000 0.777 85 E CB 2.543 32.205 29.700 -0.063 0.000 1.222 85 E HN 0.255 nan 8.360 nan 0.000 0.423 86 L N 4.016 125.191 121.223 -0.080 0.000 2.446 86 L HA 0.480 4.820 4.340 0.000 0.000 0.268 86 L C -0.369 176.478 176.870 -0.038 0.000 0.975 86 L CA -0.027 54.770 54.840 -0.073 0.000 0.848 86 L CB 1.560 43.578 42.059 -0.069 0.000 1.225 86 L HN 0.731 nan 8.230 nan 0.000 0.410 87 T N 0.377 114.913 114.554 -0.029 0.000 2.898 87 T HA 0.335 4.685 4.350 0.000 0.000 0.283 87 T C 0.770 175.466 174.700 -0.007 0.000 1.059 87 T CA -0.348 61.743 62.100 -0.015 0.000 0.958 87 T CB 0.555 69.416 68.868 -0.013 0.000 1.594 87 T HN 0.509 nan 8.240 nan 0.000 0.598 88 Q N 0.638 120.437 119.800 -0.002 0.000 2.079 88 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 88 Q C 2.174 178.179 176.000 0.008 0.000 0.974 88 Q CA 2.299 58.104 55.803 0.004 0.000 0.840 88 Q CB -0.732 28.007 28.738 0.002 0.000 0.898 88 Q HN 0.986 nan 8.270 nan 0.000 0.430 89 T N -4.243 110.314 114.554 0.005 0.000 3.058 89 T HA 0.310 4.660 4.350 0.000 0.000 0.278 89 T C 0.490 175.199 174.700 0.015 0.000 0.974 89 T CA -0.279 61.828 62.100 0.012 0.000 0.893 89 T CB 0.666 69.537 68.868 0.006 0.000 1.138 89 T HN -0.017 nan 8.240 nan 0.000 0.529 90 Q N 0.462 120.266 119.800 0.005 0.000 2.458 90 Q HA 0.782 5.122 4.340 0.000 0.000 0.282 90 Q C -1.383 174.601 176.000 -0.027 0.000 1.106 90 Q CA -0.897 54.908 55.803 0.003 0.000 0.814 90 Q CB 2.713 31.454 28.738 0.006 0.000 1.425 90 Q HN 0.326 nan 8.270 nan 0.000 0.437 91 M N 0.987 120.561 119.600 -0.043 0.000 2.446 91 M HA 0.396 4.876 4.480 0.000 0.000 0.294 91 M C -1.245 174.988 176.300 -0.112 0.000 1.158 91 M CA -0.509 54.717 55.300 -0.123 0.000 0.899 91 M CB 2.832 35.312 32.600 -0.199 0.000 1.687 91 M HN 0.493 nan 8.290 nan 0.000 0.455 92 E N 3.230 123.341 120.200 -0.148 0.000 2.176 92 E HA 0.648 4.998 4.350 0.000 0.000 0.267 92 E C -1.859 174.626 176.600 -0.192 0.000 0.893 92 E CA -0.501 55.832 56.400 -0.112 0.000 0.761 92 E CB 1.478 31.134 29.700 -0.073 0.000 1.133 92 E HN 0.630 nan 8.360 nan 0.000 0.409 93 L N 3.117 124.231 121.223 -0.181 0.000 2.329 93 L HA 0.643 4.983 4.340 0.000 0.000 0.279 93 L C 0.443 177.079 176.870 -0.389 0.000 1.014 93 L CA -0.970 53.657 54.840 -0.354 0.000 0.814 93 L CB 1.940 43.757 42.059 -0.402 0.000 1.257 93 L HN 0.595 nan 8.230 nan 0.000 0.424 94 G N 1.687 110.196 108.800 -0.485 0.000 2.415 94 G HA2 0.705 4.665 3.960 0.000 0.000 0.327 94 G HA3 0.705 4.665 3.960 0.000 0.000 0.327 94 G C -1.363 173.208 174.900 -0.547 0.000 1.182 94 G CA -0.244 44.663 45.100 -0.323 0.000 0.924 94 G HN 0.293 nan 8.290 nan 0.000 0.470 95 F N 0.878 120.830 119.950 0.002 0.000 2.518 95 F HA 0.372 4.899 4.527 0.000 0.000 0.323 95 F C -0.534 175.250 175.800 -0.026 0.000 1.129 95 F CA -0.939 57.017 58.000 -0.075 0.000 0.920 95 F CB 2.695 41.601 39.000 -0.156 0.000 1.160 95 F HN 0.191 nan 8.300 nan 0.000 0.440 96 D N 2.729 123.174 120.400 0.075 0.000 2.391 96 D HA 0.249 4.889 4.640 0.000 0.000 0.245 96 D C -1.083 175.274 176.300 0.095 0.000 1.069 96 D CA -0.286 53.800 54.000 0.144 0.000 0.831 96 D CB 1.546 42.377 40.800 0.053 0.000 1.204 96 D HN 0.393 nan 8.370 nan 0.000 0.503 97 Y N 1.620 121.998 120.300 0.129 0.000 2.331 97 Y HA 0.483 5.034 4.550 0.001 0.000 0.338 97 Y C -0.050 175.909 175.900 0.098 0.000 0.976 97 Y CA -0.978 57.197 58.100 0.126 0.000 1.137 97 Y CB 1.145 39.730 38.460 0.209 0.000 1.172 97 Y HN 0.085 nan 8.280 nan 0.000 0.478 98 L N 3.816 125.142 121.223 0.172 0.000 2.381 98 L HA 0.530 4.871 4.340 0.000 0.000 0.268 98 L C -0.305 176.606 176.870 0.067 0.000 0.997 98 L CA -0.860 54.045 54.840 0.109 0.000 0.818 98 L CB 2.022 44.103 42.059 0.037 0.000 1.310 98 L HN 0.539 nan 8.230 nan 0.000 0.416 99 R N 2.898 123.443 120.500 0.075 0.000 2.221 99 R HA 0.520 4.860 4.340 0.000 0.000 0.327 99 R C -1.128 175.182 176.300 0.018 0.000 1.033 99 R CA -0.537 55.589 56.100 0.042 0.000 0.887 99 R CB 0.481 30.821 30.300 0.068 0.000 1.057 99 R HN 0.621 nan 8.270 nan 0.000 0.455 100 L N 4.653 125.868 121.223 -0.013 0.000 2.319 100 L HA 0.453 4.793 4.340 0.000 0.000 0.280 100 L C 0.858 177.723 176.870 -0.009 0.000 1.099 100 L CA -0.072 54.758 54.840 -0.017 0.000 0.828 100 L CB 1.304 43.339 42.059 -0.040 0.000 1.150 100 L HN 0.911 nan 8.230 nan 0.000 0.442 101 G N 1.131 109.931 108.800 -0.000 0.000 2.664 101 G HA2 0.391 4.351 3.960 0.000 0.000 0.303 101 G HA3 0.391 4.351 3.960 0.000 0.000 0.303 101 G C 0.510 175.413 174.900 0.005 0.000 1.243 101 G CA 0.066 45.168 45.100 0.003 0.000 0.826 101 G HN 0.565 nan 8.290 nan 0.000 0.498 102 G N -0.703 108.101 108.800 0.008 0.000 2.459 102 G HA2 0.036 3.997 3.960 0.000 0.000 0.217 102 G HA3 0.036 3.997 3.960 0.000 0.000 0.217 102 G C 0.147 175.054 174.900 0.011 0.000 1.183 102 G CA 1.188 46.293 45.100 0.008 0.000 0.776 102 G HN 0.440 nan 8.290 nan 0.000 0.552 103 D N 1.568 121.977 120.400 0.015 0.000 2.392 103 D HA 0.250 4.890 4.640 0.000 0.000 0.228 103 D C -1.026 175.287 176.300 0.022 0.000 1.074 103 D CA -0.360 53.651 54.000 0.018 0.000 0.838 103 D CB 1.408 42.219 40.800 0.019 0.000 1.067 103 D HN 0.025 nan 8.370 nan 0.000 0.511 104 D N 1.883 122.295 120.400 0.020 0.000 2.412 104 D HA 0.049 4.689 4.640 0.000 0.000 0.257 104 D C 0.088 176.411 176.300 0.038 0.000 1.217 104 D CA -0.096 53.918 54.000 0.024 0.000 0.897 104 D CB 0.770 41.579 40.800 0.015 0.000 1.132 104 D HN 0.199 nan 8.370 nan 0.000 0.493 105 L N 3.865 125.120 121.223 0.054 0.000 2.275 105 L HA 0.306 4.646 4.340 0.000 0.000 0.288 105 L C -0.958 175.981 176.870 0.115 0.000 1.046 105 L CA -0.852 54.034 54.840 0.077 0.000 0.805 105 L CB 1.274 43.383 42.059 0.082 0.000 1.193 105 L HN 0.246 nan 8.230 nan 0.000 0.426 106 L N 6.261 127.564 121.223 0.134 0.000 2.369 106 L HA 0.228 4.568 4.340 0.000 0.000 0.279 106 L C 0.790 177.845 176.870 0.308 0.000 1.108 106 L CA 0.440 55.406 54.840 0.210 0.000 0.852 106 L CB 1.081 43.257 42.059 0.195 0.000 1.169 106 L HN 0.661 nan 8.230 nan 0.000 0.452 107 V N 2.446 122.541 119.914 0.302 0.000 3.565 107 V HA 0.775 4.895 4.120 0.000 0.000 0.260 107 V C 0.608 176.739 176.094 0.061 0.000 1.231 107 V CA 0.610 63.072 62.300 0.270 0.000 1.100 107 V CB -0.627 31.361 31.823 0.274 0.000 0.807 107 V HN 0.945 nan 8.190 nan 0.000 0.454 108 A N -0.016 122.796 122.820 -0.013 0.000 2.567 108 A HA 0.821 5.141 4.320 0.000 0.000 0.291 108 A C -1.021 176.506 177.584 -0.095 0.000 1.048 108 A CA -0.946 50.705 52.037 -0.643 0.000 0.661 108 A CB 1.220 19.653 19.000 -0.946 0.000 1.288 108 A HN 0.282 nan 8.150 nan 0.000 0.424 109 R N -0.265 120.093 120.500 -0.236 0.000 2.621 109 R HA 0.643 4.984 4.340 0.000 0.000 0.284 109 R C -0.147 176.225 176.300 0.121 0.000 0.998 109 R CA -0.307 55.910 56.100 0.195 0.000 0.895 109 R CB 2.555 33.026 30.300 0.285 0.000 1.195 109 R HN 1.210 nan 8.270 nan 0.000 0.450 110 G N 1.043 110.069 108.800 0.376 0.000 2.730 110 G HA2 0.718 4.678 3.960 0.000 0.000 0.289 110 G HA3 0.718 4.678 3.960 0.000 0.000 0.289 110 G C -1.471 173.652 174.900 0.372 0.000 1.341 110 G CA -0.581 44.709 45.100 0.318 0.000 0.932 110 G HN 0.453 nan 8.290 nan 0.000 0.481 111 R N -0.393 120.296 120.500 0.315 0.000 2.629 111 R HA 0.484 4.825 4.340 0.000 0.000 0.266 111 R C -1.598 174.853 176.300 0.251 0.000 1.051 111 R CA -0.540 55.721 56.100 0.269 0.000 0.895 111 R CB 1.750 32.124 30.300 0.124 0.000 1.246 111 R HN 0.578 nan 8.270 nan 0.000 0.459 112 Q N 2.045 121.993 119.800 0.247 0.000 2.389 112 Q HA 0.439 4.779 4.340 0.000 0.000 0.277 112 Q C -1.415 174.642 176.000 0.094 0.000 1.082 112 Q CA -1.167 54.747 55.803 0.186 0.000 0.810 112 Q CB 3.029 31.931 28.738 0.274 0.000 1.374 112 Q HN 0.383 nan 8.270 nan 0.000 0.422 113 R N 1.882 122.427 120.500 0.076 0.000 2.437 113 R HA 0.600 4.941 4.340 0.000 0.000 0.310 113 R C -1.632 174.715 176.300 0.078 0.000 0.955 113 R CA -0.096 56.037 56.100 0.054 0.000 0.851 113 R CB 0.790 31.123 30.300 0.055 0.000 1.161 113 R HN 0.581 nan 8.270 nan 0.000 0.446 114 I N 2.971 123.581 120.570 0.067 0.000 2.545 114 I HA 0.629 4.799 4.170 0.000 0.000 0.292 114 I C -0.521 175.659 176.117 0.105 0.000 1.040 114 I CA -1.145 60.216 61.300 0.102 0.000 1.068 114 I CB 2.342 40.397 38.000 0.091 0.000 1.251 114 I HN 0.716 nan 8.210 nan 0.000 0.424 115 A N 4.687 127.604 122.820 0.162 0.000 2.342 115 A HA 0.661 4.981 4.320 0.000 0.000 0.323 115 A C -0.803 176.855 177.584 0.123 0.000 1.125 115 A CA -0.410 51.696 52.037 0.115 0.000 0.785 115 A CB 1.019 20.069 19.000 0.083 0.000 1.221 115 A HN 0.796 nan 8.150 nan 0.000 0.463 116 C N 2.455 121.803 119.300 0.079 0.000 2.435 116 C HA 0.738 5.199 4.460 0.000 0.000 0.375 116 C C 0.378 175.400 174.990 0.052 0.000 1.281 116 C CA -0.099 58.966 59.018 0.078 0.000 1.963 116 C CB -0.918 26.863 27.740 0.068 0.000 2.490 116 C HN 0.858 nan 8.230 nan 0.000 0.557 117 M N 2.487 122.123 119.600 0.060 0.000 2.575 117 M HA 0.543 5.023 4.480 0.000 0.000 0.284 117 M C -0.658 175.666 176.300 0.039 0.000 1.253 117 M CA -0.439 54.881 55.300 0.033 0.000 0.861 117 M CB 2.266 34.873 32.600 0.012 0.000 1.733 117 M HN 0.619 nan 8.290 nan 0.000 0.462 118 R N 0.296 120.810 120.500 0.024 0.000 2.621 118 R HA 0.870 5.210 4.340 0.000 0.000 0.284 118 R C -0.815 175.496 176.300 0.017 0.000 0.998 118 R CA -0.842 55.273 56.100 0.025 0.000 0.895 118 R CB 2.517 32.830 30.300 0.022 0.000 1.195 118 R HN 0.975 nan 8.270 nan 0.000 0.450 119 G N 2.365 111.177 108.800 0.020 0.000 2.347 119 G HA2 0.008 3.969 3.960 0.000 0.000 0.321 119 G HA3 0.008 3.969 3.960 0.000 0.000 0.321 119 G C -3.131 171.780 174.900 0.019 0.000 1.412 119 G CA -1.256 43.853 45.100 0.015 0.000 0.990 119 G HN 0.277 nan 8.290 nan 0.000 0.637 120 P HA 0.119 nan 4.420 nan 0.000 0.256 120 P C 0.108 177.421 177.300 0.021 0.000 1.173 120 P CA -0.097 63.013 63.100 0.016 0.000 0.768 120 P CB 0.012 31.719 31.700 0.012 0.000 0.758 121 N N 3.521 122.237 118.700 0.027 0.000 2.292 121 N HA 0.020 4.760 4.740 0.000 0.000 0.284 121 N C 1.219 176.748 175.510 0.033 0.000 1.387 121 N CA 1.064 54.136 53.050 0.036 0.000 0.961 121 N CB -1.005 37.504 38.487 0.036 0.000 1.356 121 N HN 0.731 nan 8.380 nan 0.000 0.491 122 G N 1.619 110.439 108.800 0.033 0.000 2.316 122 G HA2 -0.211 3.749 3.960 0.000 0.000 0.203 122 G HA3 -0.211 3.749 3.960 0.000 0.000 0.203 122 G C 0.034 174.940 174.900 0.010 0.000 0.999 122 G CA -0.530 44.586 45.100 0.026 0.000 0.649 122 G HN 0.555 nan 8.290 nan 0.000 0.489 123 R N 2.144 122.649 120.500 0.008 0.000 2.983 123 R HA 0.397 4.737 4.340 0.000 0.000 0.300 123 R C 0.178 176.476 176.300 -0.004 0.000 1.367 123 R CA 0.451 56.550 56.100 -0.001 0.000 1.564 123 R CB 0.057 30.359 30.300 0.002 0.000 1.314 123 R HN 0.599 nan 8.270 nan 0.000 0.622 124 T N -1.738 112.808 114.554 -0.014 0.000 2.875 124 T HA 0.513 4.863 4.350 0.000 0.000 0.284 124 T C 0.156 174.835 174.700 -0.035 0.000 0.995 124 T CA -0.773 61.316 62.100 -0.018 0.000 1.060 124 T CB 1.918 70.773 68.868 -0.021 0.000 0.967 124 T HN 0.391 nan 8.240 nan 0.000 0.476 125 E N 2.585 122.771 120.200 -0.024 0.000 2.212 125 E HA 0.555 4.906 4.350 0.000 0.000 0.268 125 E C -2.845 173.739 176.600 -0.026 0.000 0.902 125 E CA -2.748 53.636 56.400 -0.028 0.000 0.779 125 E CB 1.747 31.438 29.700 -0.015 0.000 1.172 125 E HN 0.386 nan 8.360 nan 0.000 0.409 126 P HA 0.018 nan 4.420 nan 0.000 0.271 126 P C -0.272 177.024 177.300 -0.007 0.000 1.216 126 P CA -0.294 62.791 63.100 -0.025 0.000 0.776 126 P CB 1.209 32.888 31.700 -0.034 0.000 0.881 127 V N 0.617 120.534 119.914 0.006 0.000 3.040 127 V HA 0.590 4.710 4.120 0.000 0.000 0.312 127 V C 0.086 176.192 176.094 0.019 0.000 1.115 127 V CA -1.501 60.806 62.300 0.013 0.000 0.998 127 V CB 1.939 33.774 31.823 0.020 0.000 1.042 127 V HN 0.354 nan 8.190 nan 0.000 0.433 128 R N 1.292 121.803 120.500 0.019 0.000 2.590 128 R HA 0.430 4.770 4.340 0.000 0.000 0.274 128 R C -0.434 175.887 176.300 0.035 0.000 1.061 128 R CA -0.464 55.650 56.100 0.023 0.000 1.081 128 R CB 1.056 31.368 30.300 0.020 0.000 0.984 128 R HN 0.695 nan 8.270 nan 0.000 0.448 129 V N 5.342 125.281 119.914 0.041 0.000 2.625 129 V HA -0.058 4.062 4.120 0.000 0.000 0.305 129 V C -1.773 174.361 176.094 0.067 0.000 1.055 129 V CA -0.572 61.764 62.300 0.061 0.000 1.209 129 V CB -0.134 31.728 31.823 0.064 0.000 0.877 129 V HN 0.667 nan 8.190 nan 0.000 0.489 130 P HA 0.039 nan 4.420 nan 0.000 0.264 130 P C 0.682 178.026 177.300 0.074 0.000 1.183 130 P CA 0.557 63.698 63.100 0.067 0.000 0.763 130 P CB 0.637 32.380 31.700 0.070 0.000 0.807 131 A N 4.476 127.329 122.820 0.056 0.000 1.892 131 A HA -0.164 4.157 4.320 0.000 0.000 0.218 131 A C 2.352 179.972 177.584 0.061 0.000 1.188 131 A CA 2.279 54.349 52.037 0.054 0.000 0.631 131 A CB -1.758 17.265 19.000 0.037 0.000 0.822 131 A HN 0.633 nan 8.150 nan 0.000 0.447 132 G N -0.576 108.254 108.800 0.050 0.000 2.442 132 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 132 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 132 G C 1.467 176.404 174.900 0.062 0.000 1.141 132 G CA 1.240 46.365 45.100 0.041 0.000 0.763 132 G HN 0.456 nan 8.290 nan 0.000 0.554 133 L N 0.717 121.998 121.223 0.097 0.000 2.056 133 L HA 0.066 4.406 4.340 0.000 0.000 0.207 133 L C 2.978 180.011 176.870 0.272 0.000 1.078 133 L CA 1.211 56.153 54.840 0.169 0.000 0.749 133 L CB -0.577 41.611 42.059 0.215 0.000 0.901 133 L HN 0.084 nan 8.230 nan 0.000 0.433 134 V N 0.138 120.181 119.914 0.216 0.000 2.287 134 V HA -0.322 3.799 4.120 0.000 0.000 0.248 134 V C 2.738 178.950 176.094 0.197 0.000 1.053 134 V CA 2.127 64.553 62.300 0.211 0.000 1.027 134 V CB -0.704 31.192 31.823 0.121 0.000 0.646 134 V HN 0.461 nan 8.190 nan 0.000 0.447 135 R N 0.078 120.658 120.500 0.134 0.000 2.075 135 R HA -0.093 4.247 4.340 0.000 0.000 0.232 135 R C 2.456 178.831 176.300 0.124 0.000 1.126 135 R CA 1.428 57.589 56.100 0.102 0.000 0.963 135 R CB -0.659 29.678 30.300 0.061 0.000 0.858 135 R HN 0.533 nan 8.270 nan 0.000 0.435 136 A N 0.632 123.527 122.820 0.125 0.000 1.940 136 A HA -0.142 4.178 4.320 0.000 0.000 0.219 136 A C 1.886 179.644 177.584 0.290 0.000 1.176 136 A CA 1.200 53.302 52.037 0.108 0.000 0.631 136 A CB -0.595 18.373 19.000 -0.052 0.000 0.814 136 A HN 0.262 nan 8.150 nan 0.000 0.446 137 F N -0.321 119.837 119.950 0.346 0.000 2.558 137 F HA 0.080 4.607 4.527 0.000 0.000 0.298 137 F C 2.580 178.489 175.800 0.180 0.000 1.119 137 F CA 0.264 58.449 58.000 0.308 0.000 1.451 137 F CB -0.048 39.024 39.000 0.120 0.000 1.091 137 F HN 0.296 nan 8.300 nan 0.000 0.563 138 A N 1.787 124.766 122.820 0.266 0.000 1.882 138 A HA -0.270 4.051 4.320 0.000 0.000 0.220 138 A C -0.071 177.511 177.584 -0.004 0.000 1.253 138 A CA 2.329 54.429 52.037 0.104 0.000 0.664 138 A CB -2.290 16.741 19.000 0.053 0.000 0.838 138 A HN 0.246 nan 8.150 nan 0.000 0.460 139 P HA -0.082 nan 4.420 nan 0.000 0.225 139 P C 0.395 177.372 177.300 -0.539 0.000 1.148 139 P CA 0.903 63.749 63.100 -0.424 0.000 0.779 139 P CB -0.222 31.085 31.700 -0.654 0.000 0.780 140 F N -0.660 119.319 119.950 0.048 0.000 2.639 140 F HA 0.310 4.837 4.527 0.000 0.000 0.302 140 F C 1.376 177.191 175.800 0.024 0.000 1.097 140 F CA -0.772 57.252 58.000 0.040 0.000 1.294 140 F CB 0.007 39.030 39.000 0.039 0.000 1.027 140 F HN -0.279 nan 8.300 nan 0.000 0.550 141 R N 1.304 121.876 120.500 0.120 0.000 2.316 141 R HA 0.266 4.606 4.340 0.000 0.000 0.314 141 R C 0.068 176.383 176.300 0.025 0.000 1.069 141 R CA 0.020 56.151 56.100 0.050 0.000 0.959 141 R CB 0.725 31.043 30.300 0.029 0.000 0.987 141 R HN 0.086 nan 8.270 nan 0.000 0.446 142 S N 2.638 118.342 115.700 0.007 0.000 2.525 142 S HA 0.393 4.863 4.470 0.000 0.000 0.278 142 S C 0.739 175.336 174.600 -0.006 0.000 1.234 142 S CA -0.200 58.004 58.200 0.007 0.000 1.058 142 S CB 1.613 64.815 63.200 0.004 0.000 0.983 142 S HN 0.747 nan 8.310 nan 0.000 0.495 143 A N 3.294 126.114 122.820 -0.001 0.000 2.095 143 A HA 0.160 4.480 4.320 0.000 0.000 0.212 143 A C 1.819 179.401 177.584 -0.004 0.000 1.162 143 A CA 1.168 53.202 52.037 -0.005 0.000 0.753 143 A CB -0.455 18.543 19.000 -0.002 0.000 0.840 143 A HN 0.913 nan 8.150 nan 0.000 0.468 144 T N -5.313 109.241 114.554 -0.000 0.000 3.174 144 T HA 0.582 4.932 4.350 0.000 0.000 0.252 144 T C 0.517 175.217 174.700 -0.000 0.000 0.984 144 T CA 1.048 63.149 62.100 0.001 0.000 1.113 144 T CB -0.141 68.731 68.868 0.005 0.000 1.088 144 T HN 1.401 nan 8.240 nan 0.000 0.442 145 V N 0.000 119.916 119.914 0.004 0.000 2.409 145 V HA 0.000 4.120 4.120 0.000 0.000 0.244 145 V CA 0.000 nan 62.300 nan 0.000 1.235 145 V CB 0.000 nan 31.823 nan 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556