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 1ykp_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.621 122.192 120.570 0.002 0.000 2.416 2 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 2 I C 0.353 176.471 176.117 0.002 0.000 1.051 2 I CA -0.137 61.164 61.300 0.002 0.000 1.375 2 I CB 0.171 38.173 38.000 0.003 0.000 1.407 2 I HN 0.238 nan 8.210 nan 0.000 0.516 3 E N 6.351 126.552 120.200 0.002 0.000 2.133 3 E HA 0.353 4.703 4.350 -0.000 0.000 0.274 3 E C -0.581 176.020 176.600 0.002 0.000 0.930 3 E CA -0.965 55.436 56.400 0.001 0.000 0.770 3 E CB 2.342 32.042 29.700 0.001 0.000 1.104 3 E HN 0.208 nan 8.360 nan 0.000 0.403 4 L N 1.979 123.203 121.223 0.002 0.000 2.454 4 L HA 0.319 4.659 4.340 -0.000 0.000 0.256 4 L C 0.547 177.418 176.870 0.001 0.000 1.136 4 L CA -0.554 54.287 54.840 0.002 0.000 0.804 4 L CB 0.215 42.275 42.059 0.003 0.000 1.181 4 L HN 0.441 nan 8.230 nan 0.000 0.469 5 L N 1.862 123.086 121.223 0.001 0.000 2.514 5 L HA 0.114 4.454 4.340 -0.000 0.000 0.280 5 L C -1.762 175.109 176.870 0.002 0.000 1.223 5 L CA -1.441 53.400 54.840 0.001 0.000 0.864 5 L CB -0.431 41.629 42.059 0.001 0.000 1.118 5 L HN 0.471 nan 8.230 nan 0.000 0.494 6 P HA 0.065 nan 4.420 nan 0.000 0.271 6 P C -0.474 176.828 177.300 0.003 0.000 1.218 6 P CA -0.427 62.674 63.100 0.002 0.000 0.780 6 P CB 0.534 32.235 31.700 0.001 0.000 0.901 7 E N 1.252 121.455 120.200 0.005 0.000 2.392 7 E HA 0.033 4.382 4.350 -0.000 0.000 0.264 7 E C -0.477 176.129 176.600 0.009 0.000 1.024 7 E CA -0.168 56.236 56.400 0.008 0.000 0.903 7 E CB 0.302 30.008 29.700 0.011 0.000 0.963 7 E HN 0.347 nan 8.360 nan 0.000 0.432 8 T N 6.246 120.807 114.554 0.011 0.000 2.866 8 T HA 0.045 4.395 4.350 -0.000 0.000 0.293 8 T C -2.145 172.565 174.700 0.017 0.000 1.005 8 T CA -0.707 61.400 62.100 0.011 0.000 1.162 8 T CB 0.265 69.140 68.868 0.011 0.000 0.968 8 T HN 0.412 nan 8.240 nan 0.000 0.530 9 P HA 0.155 nan 4.420 nan 0.000 0.268 9 P C -0.054 177.262 177.300 0.027 0.000 1.205 9 P CA -0.174 62.935 63.100 0.015 0.000 0.771 9 P CB 0.537 32.242 31.700 0.008 0.000 0.858 10 S N 2.176 117.898 115.700 0.036 0.000 2.584 10 S HA 0.157 4.627 4.470 -0.000 0.000 0.270 10 S C -0.433 174.194 174.600 0.044 0.000 1.346 10 S CA -0.166 58.070 58.200 0.059 0.000 1.018 10 S CB -0.069 63.174 63.200 0.071 0.000 0.899 10 S HN 0.288 nan 8.310 nan 0.000 0.542 11 Q N 1.086 120.921 119.800 0.058 0.000 2.418 11 Q HA 0.237 4.577 4.340 -0.000 0.000 0.282 11 Q C -0.500 175.537 176.000 0.063 0.000 1.044 11 Q CA -0.628 55.200 55.803 0.042 0.000 0.813 11 Q CB 1.486 30.240 28.738 0.026 0.000 1.428 11 Q HN 0.761 nan 8.270 nan 0.000 0.402 12 T N 0.047 114.628 114.554 0.045 0.000 2.939 12 T HA 0.118 4.468 4.350 -0.000 0.000 0.319 12 T C 1.176 175.908 174.700 0.053 0.000 1.082 12 T CA 0.863 62.996 62.100 0.054 0.000 1.133 12 T CB 0.473 69.356 68.868 0.024 0.000 1.019 12 T HN 0.640 nan 8.240 nan 0.000 0.548 13 A N 3.680 126.547 122.820 0.077 0.000 2.014 13 A HA 0.477 4.796 4.320 -0.000 0.000 0.218 13 A C 1.485 179.048 177.584 -0.034 0.000 1.163 13 A CA 1.024 53.068 52.037 0.012 0.000 0.652 13 A CB -1.355 17.647 19.000 0.002 0.000 0.808 13 A HN 2.034 nan 8.150 nan 0.000 0.449 14 G N -1.312 107.473 108.800 -0.026 0.000 2.814 14 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.677 14 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.677 14 G C -1.282 173.529 174.900 -0.148 0.000 1.429 14 G CA -0.220 44.837 45.100 -0.073 0.000 0.868 14 G HN 0.187 nan 8.290 nan 0.000 0.553 15 P HA -0.054 nan 4.420 nan 0.000 0.225 15 P C 0.592 177.632 177.300 -0.432 0.000 1.148 15 P CA 1.601 64.431 63.100 -0.451 0.000 0.779 15 P CB -0.069 31.125 31.700 -0.843 0.000 0.780 16 Y N -1.974 118.313 120.300 -0.021 0.000 2.636 16 Y HA 0.193 4.743 4.550 -0.000 0.000 0.260 16 Y C 2.140 177.986 175.900 -0.090 0.000 1.177 16 Y CA -0.689 57.401 58.100 -0.018 0.000 1.209 16 Y CB -0.799 37.649 38.460 -0.021 0.000 1.166 16 Y HN -0.254 nan 8.280 nan 0.000 0.531 17 V N 0.190 120.026 119.914 -0.129 0.000 2.439 17 V HA -0.379 3.741 4.120 -0.000 0.000 0.253 17 V C 1.852 177.761 176.094 -0.308 0.000 1.074 17 V CA 2.448 64.580 62.300 -0.280 0.000 1.076 17 V CB -0.236 31.356 31.823 -0.385 0.000 0.664 17 V HN 0.580 nan 8.190 nan 0.000 0.461 18 H N 0.180 119.217 119.070 -0.056 0.000 2.353 18 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 18 H C 2.295 177.580 175.328 -0.072 0.000 1.090 18 H CA 2.185 58.209 56.048 -0.041 0.000 1.327 18 H CB -0.305 29.488 29.762 0.052 0.000 1.383 18 H HN 0.620 nan 8.280 nan 0.000 0.508 19 I N -0.744 119.881 120.570 0.092 0.000 2.335 19 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 19 I C 2.174 178.261 176.117 -0.051 0.000 1.129 19 I CA 2.028 63.334 61.300 0.011 0.000 1.402 19 I CB -0.392 37.615 38.000 0.012 0.000 1.069 19 I HN 0.234 nan 8.210 nan 0.000 0.424 20 G N 1.227 109.969 108.800 -0.097 0.000 2.662 20 G HA2 0.229 4.189 3.960 -0.000 0.000 0.212 20 G HA3 0.229 4.189 3.960 -0.000 0.000 0.212 20 G C 1.388 176.191 174.900 -0.162 0.000 1.141 20 G CA 0.075 45.100 45.100 -0.125 0.000 0.797 20 G HN 0.449 nan 8.290 nan 0.000 0.531 21 L N -0.441 120.646 121.223 -0.226 0.000 3.135 21 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 21 L C 0.543 177.376 176.870 -0.062 0.000 1.200 21 L CA 0.025 54.701 54.840 -0.273 0.000 1.016 21 L CB 0.879 42.504 42.059 -0.724 0.000 1.391 21 L HN 0.144 nan 8.230 nan 0.000 0.588 22 A N 0.130 122.936 122.820 -0.025 0.000 3.200 22 A HA 0.410 4.730 4.320 -0.000 0.000 0.274 22 A C 0.246 177.714 177.584 -0.194 0.000 1.220 22 A CA -0.316 51.682 52.037 -0.065 0.000 0.904 22 A CB 0.038 19.287 19.000 0.415 0.000 1.415 22 A HN 0.060 nan 8.150 nan 0.000 0.630 23 L N 0.352 121.433 121.223 -0.238 0.000 2.083 23 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 23 L C 2.311 179.070 176.870 -0.185 0.000 1.083 23 L CA 2.432 57.174 54.840 -0.164 0.000 0.752 23 L CB -0.540 41.444 42.059 -0.126 0.000 0.899 23 L HN 0.833 nan 8.230 nan 0.000 0.433 24 E N -0.143 119.876 120.200 -0.303 0.000 2.023 24 E HA -0.248 4.101 4.350 -0.000 0.000 0.196 24 E C 2.207 178.695 176.600 -0.188 0.000 1.003 24 E CA 1.402 57.640 56.400 -0.270 0.000 0.809 24 E CB -0.163 29.290 29.700 -0.412 0.000 0.755 24 E HN 0.418 nan 8.360 nan 0.000 0.449 25 A N 0.277 122.964 122.820 -0.221 0.000 2.125 25 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 25 A C 2.111 179.601 177.584 -0.157 0.000 1.156 25 A CA 1.540 53.508 52.037 -0.114 0.000 0.671 25 A CB -0.472 18.535 19.000 0.012 0.000 0.794 25 A HN 0.385 nan 8.150 nan 0.000 0.459 26 A N -1.593 121.163 122.820 -0.108 0.000 2.195 26 A HA 0.437 4.757 4.320 -0.000 0.000 0.210 26 A C 1.626 179.180 177.584 -0.049 0.000 1.165 26 A CA 1.008 53.015 52.037 -0.051 0.000 0.806 26 A CB -0.742 18.269 19.000 0.018 0.000 0.847 26 A HN 1.861 nan 8.150 nan 0.000 0.482 27 G N 0.213 108.974 108.800 -0.065 0.000 2.324 27 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.292 27 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.292 27 G C -0.594 174.275 174.900 -0.052 0.000 1.079 27 G CA 0.230 45.297 45.100 -0.054 0.000 1.026 27 G HN 0.453 nan 8.290 nan 0.000 0.506 28 N N 0.331 118.993 118.700 -0.064 0.000 2.265 28 N HA 0.641 5.381 4.740 -0.000 0.000 0.300 28 N C -2.283 173.188 175.510 -0.064 0.000 1.148 28 N CA -1.537 51.478 53.050 -0.058 0.000 0.772 28 N CB 2.197 40.650 38.487 -0.057 0.000 1.434 28 N HN 0.125 nan 8.380 nan 0.000 0.481 29 P HA 0.044 nan 4.420 nan 0.000 0.267 29 P C 0.029 177.293 177.300 -0.059 0.000 1.200 29 P CA -0.011 63.059 63.100 -0.050 0.000 0.772 29 P CB 0.242 31.919 31.700 -0.038 0.000 0.855 30 T N 0.618 115.136 114.554 -0.060 0.000 2.849 30 T HA 0.546 4.895 4.350 -0.000 0.000 0.276 30 T C 0.473 175.150 174.700 -0.038 0.000 0.971 30 T CA -0.752 61.310 62.100 -0.063 0.000 0.949 30 T CB 1.004 69.826 68.868 -0.076 0.000 1.093 30 T HN 0.311 nan 8.240 nan 0.000 0.545 31 R N -0.241 120.242 120.500 -0.028 0.000 2.797 31 R HA 0.405 4.744 4.340 -0.000 0.000 0.251 31 R C 0.921 177.223 176.300 0.003 0.000 1.107 31 R CA -0.862 55.231 56.100 -0.011 0.000 1.084 31 R CB 0.448 30.745 30.300 -0.006 0.000 1.205 31 R HN 0.612 nan 8.270 nan 0.000 0.515 32 D N 0.824 121.231 120.400 0.012 0.000 2.149 32 D HA -0.157 4.482 4.640 -0.000 0.000 0.198 32 D C -0.057 176.267 176.300 0.040 0.000 0.990 32 D CA 1.670 55.684 54.000 0.022 0.000 0.839 32 D CB 0.224 41.038 40.800 0.023 0.000 0.948 32 D HN 0.355 nan 8.370 nan 0.000 0.460 33 Q N 0.699 120.529 119.800 0.050 0.000 2.381 33 Q HA 0.238 4.577 4.340 -0.000 0.000 0.263 33 Q C -0.709 175.352 176.000 0.101 0.000 1.030 33 Q CA -0.344 55.510 55.803 0.085 0.000 0.772 33 Q CB 1.761 30.557 28.738 0.096 0.000 1.232 33 Q HN 0.046 nan 8.270 nan 0.000 0.476 34 E N 2.747 123.025 120.200 0.130 0.000 2.212 34 E HA 0.398 4.748 4.350 -0.000 0.000 0.268 34 E C -0.594 176.174 176.600 0.281 0.000 0.902 34 E CA -0.857 55.634 56.400 0.151 0.000 0.779 34 E CB 2.365 32.109 29.700 0.072 0.000 1.172 34 E HN 0.503 nan 8.360 nan 0.000 0.409 35 I N 2.384 123.127 120.570 0.288 0.000 2.312 35 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 35 I C 0.166 176.598 176.117 0.525 0.000 1.031 35 I CA -0.070 61.434 61.300 0.341 0.000 1.293 35 I CB 0.644 38.731 38.000 0.144 0.000 1.403 35 I HN 0.304 nan 8.210 nan 0.000 0.484 36 W N 5.281 126.694 121.300 0.189 0.000 3.483 36 W HA 0.152 4.812 4.660 -0.001 0.000 0.378 36 W C 0.347 176.947 176.519 0.134 0.000 1.097 36 W CA -0.598 56.839 57.345 0.153 0.000 1.075 36 W CB 1.294 30.843 29.460 0.149 0.000 1.534 36 W HN 0.531 nan 8.180 nan 0.000 0.610 37 N N 1.415 119.748 118.700 -0.611 0.000 2.449 37 N HA 0.007 4.747 4.740 -0.000 0.000 0.191 37 N C -0.154 175.358 175.510 0.003 0.000 1.161 37 N CA 0.440 53.237 53.050 -0.423 0.000 0.863 37 N CB -0.138 37.959 38.487 -0.650 0.000 0.980 37 N HN 0.149 nan 8.380 nan 0.000 0.458 38 R N 0.761 121.315 120.500 0.091 0.000 2.346 38 R HA 0.262 4.602 4.340 -0.000 0.000 0.309 38 R C 0.224 176.577 176.300 0.088 0.000 1.119 38 R CA -0.415 55.772 56.100 0.144 0.000 1.112 38 R CB 0.747 31.127 30.300 0.133 0.000 1.132 38 R HN 0.092 nan 8.270 nan 0.000 0.538 39 L N 1.542 122.799 121.223 0.058 0.000 2.179 39 L HA 0.095 4.435 4.340 -0.000 0.000 0.208 39 L C 0.922 177.750 176.870 -0.070 0.000 1.096 39 L CA 1.202 55.989 54.840 -0.089 0.000 0.779 39 L CB 0.125 42.097 42.059 -0.145 0.000 0.922 39 L HN 0.446 nan 8.230 nan 0.000 0.443 40 A N -0.387 122.523 122.820 0.151 0.000 2.287 40 A HA 0.463 4.783 4.320 -0.000 0.000 0.317 40 A C -0.116 177.607 177.584 0.232 0.000 1.220 40 A CA -0.597 51.598 52.037 0.262 0.000 0.835 40 A CB 0.400 19.541 19.000 0.234 0.000 1.180 40 A HN 0.026 nan 8.150 nan 0.000 0.500 41 K N 2.651 123.170 120.400 0.198 0.000 2.258 41 K HA 0.265 4.585 4.320 -0.000 0.000 0.264 41 K C -1.616 175.103 176.600 0.198 0.000 1.007 41 K CA -1.564 54.812 56.287 0.148 0.000 0.941 41 K CB 0.815 33.375 32.500 0.100 0.000 0.966 41 K HN 0.381 nan 8.250 nan 0.000 0.480 42 P HA -0.165 nan 4.420 nan 0.000 0.225 42 P C -0.057 177.201 177.300 -0.069 0.000 1.148 42 P CA 1.138 64.239 63.100 0.002 0.000 0.779 42 P CB 0.074 31.746 31.700 -0.047 0.000 0.780 43 D N -1.223 119.196 120.400 0.031 0.000 2.370 43 D HA 0.154 4.794 4.640 -0.000 0.000 0.230 43 D C 0.269 176.632 176.300 0.106 0.000 1.143 43 D CA -0.362 53.657 54.000 0.033 0.000 0.834 43 D CB -0.025 40.789 40.800 0.023 0.000 0.944 43 D HN 0.012 nan 8.370 nan 0.000 0.504 44 A N 1.599 124.552 122.820 0.221 0.000 2.302 44 A HA 0.529 4.849 4.320 -0.000 0.000 0.285 44 A C -2.299 175.392 177.584 0.178 0.000 1.105 44 A CA -1.224 50.918 52.037 0.175 0.000 0.816 44 A CB 0.258 19.368 19.000 0.184 0.000 1.067 44 A HN 0.038 nan 8.150 nan 0.000 0.489 45 P HA 0.446 nan 4.420 nan 0.000 0.269 45 P C 0.491 177.720 177.300 -0.117 0.000 1.215 45 P CA 1.338 64.416 63.100 -0.037 0.000 0.780 45 P CB 0.540 32.187 31.700 -0.088 0.000 0.898 46 G N 0.685 109.435 108.800 -0.084 0.000 2.525 46 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.685 46 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.685 46 G C -1.204 173.647 174.900 -0.080 0.000 1.290 46 G CA -0.756 44.256 45.100 -0.146 0.000 0.915 46 G HN 0.688 nan 8.290 nan 0.000 0.548 47 E N 0.482 120.610 120.200 -0.121 0.000 2.089 47 E HA 0.278 4.627 4.350 -0.000 0.000 0.284 47 E C 0.013 176.586 176.600 -0.045 0.000 1.023 47 E CA -0.581 55.792 56.400 -0.045 0.000 0.819 47 E CB 0.017 29.674 29.700 -0.073 0.000 1.076 47 E HN 0.509 nan 8.360 nan 0.000 0.396 48 H N 5.407 124.462 119.070 -0.025 0.000 2.929 48 H HA 0.168 4.724 4.556 -0.000 0.000 0.317 48 H C 0.335 175.683 175.328 0.033 0.000 1.031 48 H CA 0.305 56.360 56.048 0.013 0.000 1.466 48 H CB 0.350 30.133 29.762 0.035 0.000 1.482 48 H HN 0.457 nan 8.280 nan 0.000 0.561 49 I N 0.748 121.389 120.570 0.117 0.000 2.934 49 I HA 0.374 4.544 4.170 -0.000 0.000 0.306 49 I C -1.219 174.966 176.117 0.115 0.000 1.110 49 I CA -1.400 59.981 61.300 0.135 0.000 1.019 49 I CB 2.197 40.313 38.000 0.194 0.000 1.227 49 I HN 0.226 nan 8.210 nan 0.000 0.434 50 L N 4.445 125.721 121.223 0.089 0.000 2.305 50 L HA 0.619 4.959 4.340 -0.000 0.000 0.284 50 L C -1.279 175.622 176.870 0.052 0.000 1.013 50 L CA -0.235 54.592 54.840 -0.022 0.000 0.819 50 L CB 1.304 43.337 42.059 -0.044 0.000 1.227 50 L HN 0.579 nan 8.230 nan 0.000 0.417 51 L N 6.513 127.758 121.223 0.037 0.000 2.317 51 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 51 L C -0.781 175.997 176.870 -0.154 0.000 1.024 51 L CA -0.842 54.064 54.840 0.110 0.000 0.810 51 L CB 1.651 43.905 42.059 0.325 0.000 1.240 51 L HN 0.527 nan 8.230 nan 0.000 0.427 52 L N 0.842 121.862 121.223 -0.337 0.000 2.479 52 L HA 1.052 5.392 4.340 -0.000 0.000 0.255 52 L C -0.551 175.720 176.870 -0.998 0.000 1.026 52 L CA -0.472 53.852 54.840 -0.860 0.000 0.842 52 L CB 1.142 42.901 42.059 -0.499 0.000 1.444 52 L HN 0.622 nan 8.230 nan 0.000 0.409 53 G N 0.251 108.169 108.800 -1.471 0.000 2.550 53 G HA2 0.550 4.510 3.960 -0.000 0.000 0.293 53 G HA3 0.550 4.510 3.960 -0.000 0.000 0.293 53 G C -1.988 172.582 174.900 -0.552 0.000 1.402 53 G CA -0.525 44.168 45.100 -0.678 0.000 0.784 53 G HN 0.732 nan 8.290 nan 0.000 0.482 54 Q N -1.434 118.305 119.800 -0.102 0.000 2.416 54 Q HA 0.730 5.070 4.340 -0.000 0.000 0.279 54 Q C -1.244 174.772 176.000 0.027 0.000 1.101 54 Q CA -1.003 54.759 55.803 -0.070 0.000 0.830 54 Q CB 3.206 31.856 28.738 -0.147 0.000 1.402 54 Q HN 0.348 nan 8.270 nan 0.000 0.445 55 V N 1.833 121.656 119.914 -0.151 0.000 2.525 55 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 55 V C -1.515 174.424 176.094 -0.258 0.000 1.034 55 V CA -0.729 61.550 62.300 -0.035 0.000 0.863 55 V CB 0.755 32.617 31.823 0.064 0.000 0.999 55 V HN 0.601 nan 8.190 nan 0.000 0.423 56 Y N 2.231 122.551 120.300 0.033 0.000 2.528 56 Y HA 0.636 5.186 4.550 -0.000 0.000 0.335 56 Y C 0.429 176.345 175.900 0.026 0.000 1.093 56 Y CA -1.370 56.742 58.100 0.021 0.000 1.134 56 Y CB 1.140 39.594 38.460 -0.011 0.000 1.253 56 Y HN 0.803 nan 8.280 nan 0.000 0.478 57 D N -0.846 119.653 120.400 0.166 0.000 2.506 57 D HA 0.271 4.911 4.640 -0.000 0.000 0.272 57 D C 1.306 177.661 176.300 0.091 0.000 1.214 57 D CA -0.559 53.508 54.000 0.112 0.000 1.067 57 D CB 0.353 41.212 40.800 0.098 0.000 1.117 57 D HN 0.649 nan 8.370 nan 0.000 0.578 58 G N -1.194 107.641 108.800 0.058 0.000 2.625 58 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.214 58 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.214 58 G C 0.786 175.677 174.900 -0.015 0.000 1.132 58 G CA 0.060 45.175 45.100 0.025 0.000 0.782 58 G HN 0.441 nan 8.290 nan 0.000 0.538 59 N N 0.285 118.967 118.700 -0.030 0.000 2.236 59 N HA 0.117 4.857 4.740 -0.000 0.000 0.196 59 N C 1.609 176.870 175.510 -0.414 0.000 1.114 59 N CA 0.739 53.691 53.050 -0.163 0.000 0.859 59 N CB 0.652 39.104 38.487 -0.060 0.000 0.982 59 N HN 0.340 nan 8.380 nan 0.000 0.493 60 G N 0.768 109.453 108.800 -0.191 0.000 2.143 60 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 60 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 60 G C -0.362 174.541 174.900 0.006 0.000 0.981 60 G CA 0.075 45.111 45.100 -0.105 0.000 0.665 60 G HN 0.544 nan 8.290 nan 0.000 0.528 61 H N -0.722 118.444 119.070 0.159 0.000 2.481 61 H HA 0.622 5.178 4.556 -0.000 0.000 0.339 61 H C 1.011 176.345 175.328 0.011 0.000 1.131 61 H CA -0.944 55.157 56.048 0.088 0.000 1.301 61 H CB 1.086 30.864 29.762 0.028 0.000 1.476 61 H HN 0.186 nan 8.280 nan 0.000 0.529 62 L N 2.195 123.421 121.223 0.006 0.000 2.456 62 L HA 0.049 4.388 4.340 -0.000 0.000 0.272 62 L C -0.309 176.472 176.870 -0.149 0.000 1.189 62 L CA -0.287 54.404 54.840 -0.249 0.000 0.846 62 L CB 0.498 42.398 42.059 -0.266 0.000 1.111 62 L HN 0.373 nan 8.230 nan 0.000 0.475 63 V N 4.665 124.485 119.914 -0.157 0.000 2.333 63 V HA 0.252 4.372 4.120 -0.000 0.000 0.274 63 V C 0.535 176.595 176.094 -0.057 0.000 1.028 63 V CA -0.341 61.922 62.300 -0.062 0.000 0.851 63 V CB 1.048 32.864 31.823 -0.012 0.000 1.000 63 V HN 0.705 nan 8.190 nan 0.000 0.456 64 R N 2.959 123.405 120.500 -0.089 0.000 2.696 64 R HA 0.273 4.612 4.340 -0.000 0.000 0.355 64 R C -0.455 175.967 176.300 0.202 0.000 1.138 64 R CA -0.112 55.953 56.100 -0.058 0.000 1.059 64 R CB 0.158 30.206 30.300 -0.420 0.000 1.380 64 R HN 0.836 nan 8.270 nan 0.000 0.578 65 D N -1.146 119.416 120.400 0.270 0.000 3.118 65 D HA -0.022 4.618 4.640 -0.000 0.000 0.352 65 D C -0.447 175.994 176.300 0.234 0.000 1.498 65 D CA -0.381 53.859 54.000 0.400 0.000 0.759 65 D CB -0.125 40.889 40.800 0.356 0.000 1.251 65 D HN -0.007 nan 8.370 nan 0.000 0.504 66 S N -0.191 115.673 115.700 0.273 0.000 2.638 66 S HA 0.821 5.291 4.470 -0.000 0.000 0.298 66 S C -1.007 173.776 174.600 0.305 0.000 1.111 66 S CA -0.721 57.611 58.200 0.220 0.000 1.027 66 S CB 1.671 64.962 63.200 0.153 0.000 1.064 66 S HN 0.239 nan 8.310 nan 0.000 0.525 67 F N 2.366 122.374 119.950 0.097 0.000 2.581 67 F HA 0.758 5.284 4.527 -0.000 0.000 0.311 67 F C -2.326 173.538 175.800 0.107 0.000 1.113 67 F CA -1.056 57.000 58.000 0.093 0.000 0.935 67 F CB 1.289 40.296 39.000 0.011 0.000 1.232 67 F HN 0.584 nan 8.300 nan 0.000 0.445 68 L N 5.043 125.675 121.223 -0.985 0.000 2.386 68 L HA 0.581 4.920 4.340 -0.000 0.000 0.271 68 L C -0.946 175.449 176.870 -0.791 0.000 0.993 68 L CA -0.355 54.052 54.840 -0.721 0.000 0.819 68 L CB 2.303 43.943 42.059 -0.698 0.000 1.294 68 L HN 0.605 nan 8.230 nan 0.000 0.414 69 E N 1.852 121.789 120.200 -0.439 0.000 2.288 69 E HA 0.789 5.139 4.350 -0.000 0.000 0.268 69 E C -1.366 175.118 176.600 -0.194 0.000 0.885 69 E CA -0.958 55.226 56.400 -0.361 0.000 0.767 69 E CB 3.232 32.908 29.700 -0.040 0.000 1.220 69 E HN 0.360 nan 8.360 nan 0.000 0.427 70 V N -1.319 118.434 119.914 -0.267 0.000 2.925 70 V HA 0.694 4.814 4.120 -0.000 0.000 0.311 70 V C -1.326 174.877 176.094 0.183 0.000 1.104 70 V CA -0.837 61.431 62.300 -0.052 0.000 0.954 70 V CB 2.312 34.063 31.823 -0.119 0.000 1.022 70 V HN 0.854 nan 8.190 nan 0.000 0.427 71 W N 4.995 126.343 121.300 0.080 0.000 3.211 71 W HA 0.700 5.361 4.660 0.000 0.000 0.335 71 W C -1.676 174.995 176.519 0.254 0.000 1.113 71 W CA -0.431 57.049 57.345 0.225 0.000 1.235 71 W CB 2.166 31.792 29.460 0.277 0.000 1.365 71 W HN 1.057 nan 8.180 nan 0.000 0.476 72 Q N 3.594 123.337 119.800 -0.094 0.000 2.472 72 Q HA 0.717 5.057 4.340 -0.000 0.000 0.281 72 Q C -1.570 174.015 176.000 -0.691 0.000 0.997 72 Q CA -0.958 54.685 55.803 -0.267 0.000 0.828 72 Q CB 1.784 30.445 28.738 -0.129 0.000 1.443 72 Q HN 0.416 nan 8.270 nan 0.000 0.390 73 A N 1.428 123.617 122.820 -1.051 0.000 2.332 73 A HA 0.484 4.804 4.320 -0.000 0.000 0.258 73 A C -0.221 177.055 177.584 -0.513 0.000 1.087 73 A CA 0.100 51.483 52.037 -1.090 0.000 0.802 73 A CB 0.010 18.365 19.000 -1.075 0.000 1.042 73 A HN 0.881 nan 8.150 nan 0.000 0.489 74 D N 0.402 120.523 120.400 -0.465 0.000 2.314 74 D HA 0.289 4.928 4.640 -0.000 0.000 0.252 74 D C 1.111 177.067 176.300 -0.573 0.000 1.295 74 D CA 0.290 53.821 54.000 -0.782 0.000 0.995 74 D CB 0.098 40.468 40.800 -0.718 0.000 1.125 74 D HN 0.474 nan 8.370 nan 0.000 0.537 75 A N -0.703 121.779 122.820 -0.565 0.000 2.172 75 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 75 A C 1.415 178.831 177.584 -0.281 0.000 1.154 75 A CA 0.760 52.567 52.037 -0.383 0.000 0.701 75 A CB -0.638 18.153 19.000 -0.348 0.000 0.789 75 A HN 0.515 nan 8.150 nan 0.000 0.465 76 N N -0.733 117.804 118.700 -0.270 0.000 2.236 76 N HA 0.171 4.910 4.740 -0.000 0.000 0.196 76 N C 0.896 176.294 175.510 -0.187 0.000 1.114 76 N CA 0.874 53.810 53.050 -0.191 0.000 0.859 76 N CB 0.601 39.001 38.487 -0.144 0.000 0.982 76 N HN 0.568 nan 8.380 nan 0.000 0.493 77 G N 1.184 109.833 108.800 -0.251 0.000 2.171 77 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.238 77 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.238 77 G C -0.418 174.333 174.900 -0.249 0.000 1.039 77 G CA -0.245 44.704 45.100 -0.252 0.000 0.759 77 G HN 0.331 nan 8.290 nan 0.000 0.501 78 E N -0.784 119.245 120.200 -0.286 0.000 2.222 78 E HA 0.465 4.814 4.350 -0.000 0.000 0.267 78 E C -1.054 175.373 176.600 -0.288 0.000 0.884 78 E CA -0.915 55.368 56.400 -0.195 0.000 0.764 78 E CB 1.608 31.246 29.700 -0.103 0.000 1.169 78 E HN 0.253 nan 8.360 nan 0.000 0.413 79 Y N 1.754 121.986 120.300 -0.114 0.000 2.383 79 Y HA 0.068 4.618 4.550 0.000 0.000 0.344 79 Y C 0.355 176.221 175.900 -0.056 0.000 0.986 79 Y CA -0.442 57.532 58.100 -0.208 0.000 1.175 79 Y CB 0.939 39.283 38.460 -0.194 0.000 1.152 79 Y HN 0.176 nan 8.280 nan 0.000 0.511 80 Q N 4.319 124.169 119.800 0.084 0.000 2.421 80 Q HA 0.041 4.381 4.340 -0.000 0.000 0.242 80 Q C 0.555 176.725 176.000 0.283 0.000 1.024 80 Q CA -0.203 55.701 55.803 0.168 0.000 0.891 80 Q CB 0.901 29.738 28.738 0.165 0.000 1.222 80 Q HN 0.846 nan 8.270 nan 0.000 0.483 81 D N 1.191 121.805 120.400 0.356 0.000 2.137 81 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 81 D C 0.191 176.675 176.300 0.306 0.000 0.970 81 D CA 0.277 54.539 54.000 0.437 0.000 0.837 81 D CB 0.128 41.149 40.800 0.368 0.000 0.981 81 D HN 0.330 nan 8.370 nan 0.000 0.475 82 A N 0.722 123.666 122.820 0.208 0.000 2.500 82 A HA 0.088 4.408 4.320 -0.000 0.000 0.285 82 A C -0.658 177.042 177.584 0.194 0.000 1.183 82 A CA -0.253 51.883 52.037 0.166 0.000 0.851 82 A CB -1.256 17.808 19.000 0.107 0.000 1.091 82 A HN 0.351 nan 8.150 nan 0.000 0.521 83 Y N 3.623 123.986 120.300 0.105 0.000 2.377 83 Y HA 0.336 4.886 4.550 0.000 0.000 0.330 83 Y C 0.280 176.230 175.900 0.084 0.000 1.108 83 Y CA 0.599 58.766 58.100 0.111 0.000 1.308 83 Y CB 0.504 39.032 38.460 0.113 0.000 1.216 83 Y HN 0.730 nan 8.280 nan 0.000 0.518 84 N N 5.631 124.128 118.700 -0.338 0.000 2.452 84 N HA 0.135 4.875 4.740 -0.000 0.000 0.277 84 N C -0.376 174.950 175.510 -0.307 0.000 1.078 84 N CA -0.447 52.494 53.050 -0.182 0.000 0.947 84 N CB 1.363 39.813 38.487 -0.062 0.000 1.655 84 N HN 0.867 nan 8.380 nan 0.000 0.490 85 L N 1.810 122.950 121.223 -0.138 0.000 2.551 85 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 85 L C 1.412 178.253 176.870 -0.049 0.000 1.153 85 L CA 0.882 55.669 54.840 -0.088 0.000 0.851 85 L CB 0.134 42.218 42.059 0.042 0.000 0.959 85 L HN 0.584 nan 8.230 nan 0.000 0.451 86 E N -0.719 119.456 120.200 -0.042 0.000 2.447 86 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 86 E C 0.197 176.785 176.600 -0.020 0.000 1.028 86 E CA -0.288 56.102 56.400 -0.016 0.000 0.876 86 E CB 0.427 30.125 29.700 -0.002 0.000 0.885 86 E HN 0.406 nan 8.360 nan 0.000 0.500 87 N N 0.149 118.817 118.700 -0.052 0.000 2.444 87 N HA 0.027 4.767 4.740 -0.000 0.000 0.255 87 N C 0.575 176.090 175.510 0.008 0.000 1.255 87 N CA 0.251 53.288 53.050 -0.022 0.000 0.933 87 N CB 1.086 39.542 38.487 -0.051 0.000 1.143 87 N HN 0.004 nan 8.380 nan 0.000 0.453 88 A N 0.772 123.628 122.820 0.059 0.000 2.015 88 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 88 A C 0.312 178.001 177.584 0.176 0.000 1.163 88 A CA 1.132 53.230 52.037 0.103 0.000 0.646 88 A CB -0.208 18.857 19.000 0.109 0.000 0.806 88 A HN 0.543 nan 8.150 nan 0.000 0.448 89 F N -0.016 119.919 119.950 -0.024 0.000 2.561 89 F HA 0.502 5.029 4.527 -0.000 0.000 0.313 89 F C -1.211 174.561 175.800 -0.047 0.000 1.126 89 F CA -1.447 56.530 58.000 -0.039 0.000 0.918 89 F CB 1.480 40.443 39.000 -0.062 0.000 1.199 89 F HN -0.029 nan 8.300 nan 0.000 0.444 90 N N 2.871 121.001 118.700 -0.950 0.000 2.269 90 N HA 0.226 4.966 4.740 -0.000 0.000 0.304 90 N C -0.179 174.801 175.510 -0.884 0.000 1.072 90 N CA -0.397 52.279 53.050 -0.624 0.000 0.802 90 N CB 2.231 40.486 38.487 -0.387 0.000 1.348 90 N HN 0.524 nan 8.380 nan 0.000 0.484 91 S N 0.445 115.975 115.700 -0.284 0.000 2.562 91 S HA 0.086 4.556 4.470 -0.000 0.000 0.221 91 S C 0.140 174.887 174.600 0.246 0.000 0.975 91 S CA 0.277 58.353 58.200 -0.207 0.000 0.918 91 S CB -0.111 62.789 63.200 -0.500 0.000 0.772 91 S HN 0.489 nan 8.310 nan 0.000 0.531 92 F N 1.055 121.241 119.950 0.393 0.000 2.492 92 F HA 0.710 5.236 4.527 -0.000 0.000 0.327 92 F C 0.323 176.283 175.800 0.267 0.000 1.079 92 F CA -0.374 57.892 58.000 0.444 0.000 0.967 92 F CB 1.433 40.722 39.000 0.481 0.000 1.169 92 F HN 0.031 nan 8.300 nan 0.000 0.472 93 G N 4.218 112.497 108.800 -0.869 0.000 2.559 93 G HA2 0.594 4.553 3.960 -0.000 0.000 0.291 93 G HA3 0.594 4.553 3.960 -0.000 0.000 0.291 93 G C -1.992 172.511 174.900 -0.661 0.000 1.424 93 G CA -1.078 43.713 45.100 -0.515 0.000 0.786 93 G HN 0.698 nan 8.290 nan 0.000 0.485 94 R N -0.996 119.255 120.500 -0.414 0.000 2.771 94 R HA 0.830 5.170 4.340 -0.000 0.000 0.274 94 R C -1.045 174.867 176.300 -0.647 0.000 0.987 94 R CA -0.707 55.154 56.100 -0.398 0.000 0.908 94 R CB 2.552 32.903 30.300 0.086 0.000 1.213 94 R HN 0.691 nan 8.270 nan 0.000 0.468 95 T N -0.460 113.716 114.554 -0.629 0.000 2.731 95 T HA 0.820 5.170 4.350 -0.000 0.000 0.300 95 T C -1.922 172.668 174.700 -0.183 0.000 1.283 95 T CA -0.352 61.322 62.100 -0.711 0.000 1.005 95 T CB 1.872 70.509 68.868 -0.386 0.000 1.420 95 T HN 0.714 nan 8.240 nan 0.000 0.503 96 A N 1.033 123.960 122.820 0.179 0.000 2.612 96 A HA 0.754 5.074 4.320 -0.000 0.000 0.293 96 A C -0.370 177.479 177.584 0.441 0.000 1.075 96 A CA -0.317 51.984 52.037 0.439 0.000 0.680 96 A CB 1.283 20.739 19.000 0.759 0.000 1.279 96 A HN 1.228 nan 8.150 nan 0.000 0.411 97 T N -0.414 114.387 114.554 0.412 0.000 2.767 97 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 97 T C 0.240 175.115 174.700 0.291 0.000 0.973 97 T CA 0.269 62.567 62.100 0.330 0.000 0.996 97 T CB 0.924 69.956 68.868 0.272 0.000 0.927 97 T HN 1.691 nan 8.240 nan 0.000 0.456 98 T N 0.705 115.384 114.554 0.209 0.000 2.938 98 T HA 0.505 4.854 4.350 -0.000 0.000 0.285 98 T C 0.759 175.572 174.700 0.189 0.000 1.028 98 T CA -1.040 61.168 62.100 0.180 0.000 1.005 98 T CB 0.835 69.755 68.868 0.086 0.000 1.157 98 T HN 0.463 nan 8.240 nan 0.000 0.550 99 F N 0.516 120.483 119.950 0.028 0.000 2.269 99 F HA -0.038 4.489 4.527 -0.000 0.000 0.301 99 F C 2.111 177.927 175.800 0.028 0.000 1.082 99 F CA 0.975 58.993 58.000 0.030 0.000 1.360 99 F CB 0.076 39.093 39.000 0.027 0.000 1.041 99 F HN 0.583 nan 8.300 nan 0.000 0.512 100 D N 0.178 120.683 120.400 0.175 0.000 2.232 100 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 100 D C 1.107 177.453 176.300 0.077 0.000 0.982 100 D CA 0.833 54.898 54.000 0.108 0.000 0.892 100 D CB -0.537 40.321 40.800 0.097 0.000 1.040 100 D HN 0.052 nan 8.370 nan 0.000 0.463 101 A N 1.074 123.949 122.820 0.092 0.000 2.798 101 A HA 0.493 4.813 4.320 -0.000 0.000 0.316 101 A C 1.323 178.948 177.584 0.070 0.000 1.506 101 A CA -0.074 52.015 52.037 0.088 0.000 1.162 101 A CB 0.043 19.126 19.000 0.138 0.000 1.138 101 A HN 0.187 nan 8.150 nan 0.000 0.532 102 G N 1.025 109.832 108.800 0.011 0.000 2.625 102 G HA2 0.020 3.979 3.960 -0.000 0.000 0.214 102 G HA3 0.020 3.979 3.960 -0.000 0.000 0.214 102 G C 0.514 175.398 174.900 -0.027 0.000 1.132 102 G CA 0.515 45.593 45.100 -0.037 0.000 0.782 102 G HN 0.677 nan 8.290 nan 0.000 0.538 103 E N 0.221 120.414 120.200 -0.012 0.000 2.183 103 E HA 0.429 4.779 4.350 -0.000 0.000 0.271 103 E C -0.174 176.411 176.600 -0.026 0.000 0.919 103 E CA -1.325 55.028 56.400 -0.079 0.000 0.781 103 E CB 1.129 30.767 29.700 -0.104 0.000 1.140 103 E HN 0.316 nan 8.360 nan 0.000 0.402 104 W N 2.692 124.015 121.300 0.039 0.000 2.497 104 W HA 0.679 5.339 4.660 0.000 0.000 0.359 104 W C -0.888 175.646 176.519 0.024 0.000 1.131 104 W CA -0.772 56.598 57.345 0.042 0.000 1.280 104 W CB 0.562 30.038 29.460 0.027 0.000 1.319 104 W HN 0.560 nan 8.180 nan 0.000 0.626 105 T N -0.631 114.071 114.554 0.247 0.000 2.843 105 T HA 0.725 5.075 4.350 -0.000 0.000 0.302 105 T C -1.749 173.071 174.700 0.200 0.000 1.232 105 T CA -0.846 61.308 62.100 0.091 0.000 1.009 105 T CB 2.269 71.134 68.868 -0.006 0.000 1.254 105 T HN 0.604 nan 8.240 nan 0.000 0.504 106 L N 0.992 122.242 121.223 0.044 0.000 2.549 106 L HA 0.496 4.835 4.340 -0.000 0.000 0.259 106 L C -1.472 175.277 176.870 -0.200 0.000 0.934 106 L CA -0.446 54.401 54.840 0.012 0.000 0.865 106 L CB 2.144 44.304 42.059 0.168 0.000 1.352 106 L HN 0.896 nan 8.230 nan 0.000 0.410 107 H N 2.993 122.116 119.070 0.089 0.000 2.504 107 H HA 0.650 5.206 4.556 -0.000 0.000 0.322 107 H C -0.541 174.850 175.328 0.105 0.000 1.055 107 H CA -0.247 55.867 56.048 0.110 0.000 1.231 107 H CB 1.988 31.818 29.762 0.114 0.000 1.417 107 H HN 0.669 nan 8.280 nan 0.000 0.472 108 T N 1.454 116.097 114.554 0.149 0.000 2.630 108 T HA 0.382 4.732 4.350 -0.000 0.000 0.300 108 T C -1.271 173.418 174.700 -0.017 0.000 1.261 108 T CA -0.399 61.778 62.100 0.129 0.000 1.060 108 T CB 0.971 69.920 68.868 0.136 0.000 1.670 108 T HN 0.396 nan 8.240 nan 0.000 0.473 109 V N 0.649 120.519 119.914 -0.073 0.000 2.680 109 V HA 0.740 4.860 4.120 -0.000 0.000 0.309 109 V C -0.217 175.745 176.094 -0.219 0.000 1.052 109 V CA -1.037 61.103 62.300 -0.266 0.000 0.908 109 V CB 1.458 32.992 31.823 -0.483 0.000 1.001 109 V HN 0.966 nan 8.190 nan 0.000 0.431 110 K N 5.401 125.635 120.400 -0.275 0.000 2.491 110 K HA 0.200 4.520 4.320 -0.000 0.000 0.279 110 K C -2.206 174.188 176.600 -0.343 0.000 1.026 110 K CA -0.882 55.158 56.287 -0.412 0.000 1.070 110 K CB 0.481 32.678 32.500 -0.505 0.000 0.887 110 K HN 0.725 nan 8.250 nan 0.000 0.481 111 P HA 0.076 nan 4.420 nan 0.000 0.281 111 P C -0.113 177.024 177.300 -0.273 0.000 1.252 111 P CA -0.368 62.556 63.100 -0.292 0.000 0.778 111 P CB 1.318 32.851 31.700 -0.280 0.000 0.895 112 G N 2.293 110.917 108.800 -0.293 0.000 2.611 112 G HA2 0.242 4.202 3.960 -0.000 0.000 0.273 112 G HA3 0.242 4.202 3.960 -0.000 0.000 0.273 112 G C -0.380 174.404 174.900 -0.193 0.000 1.305 112 G CA -0.576 44.392 45.100 -0.219 0.000 1.010 112 G HN 0.382 nan 8.290 nan 0.000 0.509 113 V N 0.247 120.088 119.914 -0.121 0.000 2.521 113 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 113 V C 0.686 176.743 176.094 -0.061 0.000 1.034 113 V CA -0.135 62.126 62.300 -0.066 0.000 1.045 113 V CB 0.732 32.543 31.823 -0.021 0.000 0.974 113 V HN 0.687 nan 8.190 nan 0.000 0.480 114 V N 3.721 123.626 119.914 -0.015 0.000 2.815 114 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 114 V C -0.237 175.895 176.094 0.064 0.000 1.064 114 V CA -1.055 61.263 62.300 0.029 0.000 0.952 114 V CB 2.221 34.086 31.823 0.069 0.000 1.020 114 V HN 0.708 nan 8.190 nan 0.000 0.439 115 N N 3.220 121.951 118.700 0.050 0.000 2.495 115 N HA 0.388 5.128 4.740 -0.000 0.000 0.280 115 N C -0.209 175.326 175.510 0.042 0.000 1.168 115 N CA -0.350 52.724 53.050 0.040 0.000 0.978 115 N CB 1.021 39.523 38.487 0.026 0.000 1.191 115 N HN 1.047 nan 8.380 nan 0.000 0.497 116 N N -0.561 118.151 118.700 0.021 0.000 2.476 116 N HA 0.253 4.993 4.740 -0.000 0.000 0.287 116 N C 0.502 176.012 175.510 -0.000 0.000 1.262 116 N CA -0.366 52.684 53.050 0.000 0.000 0.980 116 N CB 0.005 38.480 38.487 -0.020 0.000 1.163 116 N HN 0.384 nan 8.380 nan 0.000 0.592 117 A N -0.853 121.960 122.820 -0.012 0.000 2.067 117 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 117 A C 1.878 179.460 177.584 -0.002 0.000 1.158 117 A CA 1.644 53.677 52.037 -0.007 0.000 0.661 117 A CB -1.121 17.872 19.000 -0.012 0.000 0.801 117 A HN 0.849 nan 8.150 nan 0.000 0.452 118 A N -1.988 120.830 122.820 -0.003 0.000 2.251 118 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 118 A C 1.716 179.301 177.584 0.002 0.000 1.187 118 A CA 1.116 53.153 52.037 -0.001 0.000 0.823 118 A CB -0.696 18.302 19.000 -0.002 0.000 0.846 118 A HN 1.775 nan 8.150 nan 0.000 0.486 119 G N -1.577 107.226 108.800 0.005 0.000 2.157 119 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.239 119 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.239 119 G C 0.121 175.026 174.900 0.008 0.000 0.982 119 G CA 0.094 45.198 45.100 0.007 0.000 0.650 119 G HN 0.786 nan 8.290 nan 0.000 0.527 120 V N 3.227 123.144 119.914 0.006 0.000 2.432 120 V HA 0.412 4.532 4.120 -0.000 0.000 0.271 120 V C -1.263 174.840 176.094 0.015 0.000 1.046 120 V CA -1.487 60.818 62.300 0.008 0.000 0.945 120 V CB 1.347 33.172 31.823 0.003 0.000 0.992 120 V HN 0.225 nan 8.190 nan 0.000 0.471 121 P HA 0.141 nan 4.420 nan 0.000 0.268 121 P C -0.516 176.813 177.300 0.048 0.000 1.204 121 P CA 0.068 63.187 63.100 0.032 0.000 0.768 121 P CB 0.739 32.455 31.700 0.026 0.000 0.842 122 M N 1.911 121.556 119.600 0.076 0.000 2.471 122 M HA 0.508 4.988 4.480 -0.000 0.000 0.309 122 M C 0.778 177.179 176.300 0.169 0.000 1.186 122 M CA -0.744 54.621 55.300 0.108 0.000 1.008 122 M CB 1.490 34.148 32.600 0.096 0.000 1.551 122 M HN 0.322 nan 8.290 nan 0.000 0.477 123 A N 1.357 124.332 122.820 0.258 0.000 2.272 123 A HA 0.582 4.902 4.320 -0.000 0.000 0.275 123 A C -2.504 175.273 177.584 0.322 0.000 1.096 123 A CA -1.475 50.734 52.037 0.286 0.000 0.822 123 A CB -0.565 18.649 19.000 0.357 0.000 1.088 123 A HN 0.440 nan 8.150 nan 0.000 0.495 124 P HA 0.171 nan 4.420 nan 0.000 0.263 124 P C -0.776 176.553 177.300 0.048 0.000 1.195 124 P CA 0.888 64.082 63.100 0.156 0.000 0.762 124 P CB 0.243 32.085 31.700 0.236 0.000 0.799 125 H N 2.105 121.017 119.070 -0.264 0.000 2.977 125 H HA 0.612 5.168 4.556 -0.000 0.000 0.350 125 H C -1.097 174.004 175.328 -0.379 0.000 1.238 125 H CA -1.113 54.531 56.048 -0.674 0.000 1.124 125 H CB 1.058 30.205 29.762 -1.026 0.000 1.866 125 H HN 0.149 nan 8.280 nan 0.000 0.550 126 I N 1.583 121.961 120.570 -0.319 0.000 2.509 126 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 126 I C -0.368 175.740 176.117 -0.015 0.000 1.020 126 I CA -0.861 60.350 61.300 -0.147 0.000 1.088 126 I CB 1.832 39.750 38.000 -0.137 0.000 1.267 126 I HN 0.410 nan 8.210 nan 0.000 0.430 127 N N 6.796 125.583 118.700 0.145 0.000 2.472 127 N HA 0.523 5.262 4.740 -0.000 0.000 0.277 127 N C -0.854 174.782 175.510 0.210 0.000 1.081 127 N CA -0.161 53.026 53.050 0.228 0.000 0.973 127 N CB 2.083 40.773 38.487 0.337 0.000 1.105 127 N HN 0.399 nan 8.380 nan 0.000 0.470 128 I N 0.854 121.558 120.570 0.223 0.000 2.509 128 I HA 0.203 4.373 4.170 -0.000 0.000 0.293 128 I C -0.209 176.036 176.117 0.215 0.000 1.020 128 I CA -0.451 60.945 61.300 0.160 0.000 1.088 128 I CB 1.802 39.877 38.000 0.125 0.000 1.267 128 I HN 0.246 nan 8.210 nan 0.000 0.430 129 S N 6.059 121.823 115.700 0.105 0.000 2.502 129 S HA 0.609 5.079 4.470 -0.000 0.000 0.304 129 S C -1.014 173.481 174.600 -0.175 0.000 1.097 129 S CA -0.437 57.751 58.200 -0.021 0.000 1.045 129 S CB 1.755 65.018 63.200 0.105 0.000 1.019 129 S HN 0.378 nan 8.310 nan 0.000 0.481 130 L N 4.413 125.421 121.223 -0.359 0.000 2.325 130 L HA 0.754 5.094 4.340 -0.000 0.000 0.281 130 L C -1.923 174.711 176.870 -0.394 0.000 1.004 130 L CA -0.205 54.474 54.840 -0.268 0.000 0.823 130 L CB 0.359 42.311 42.059 -0.178 0.000 1.236 130 L HN 0.520 nan 8.230 nan 0.000 0.415 131 F N 4.248 124.175 119.950 -0.039 0.000 2.532 131 F HA 0.934 5.461 4.527 -0.001 0.000 0.321 131 F C 0.287 176.119 175.800 0.053 0.000 1.089 131 F CA -0.183 57.844 58.000 0.044 0.000 0.926 131 F CB 2.106 41.215 39.000 0.181 0.000 1.168 131 F HN 0.713 nan 8.300 nan 0.000 0.459 132 A N 1.862 124.805 122.820 0.205 0.000 2.566 132 A HA 0.642 4.961 4.320 -0.000 0.000 0.290 132 A C -1.024 176.597 177.584 0.062 0.000 1.071 132 A CA -1.207 50.901 52.037 0.119 0.000 0.658 132 A CB 1.271 20.323 19.000 0.086 0.000 1.285 132 A HN 0.882 nan 8.150 nan 0.000 0.427 133 R N 0.224 120.740 120.500 0.027 0.000 2.640 133 R HA 0.409 4.748 4.340 -0.000 0.000 0.270 133 R C 0.926 177.230 176.300 0.007 0.000 1.024 133 R CA 1.090 57.190 56.100 0.000 0.000 1.085 133 R CB 0.078 30.361 30.300 -0.029 0.000 0.963 133 R HN 2.536 nan 8.270 nan 0.000 0.426 134 G N 2.546 111.346 108.800 -0.001 0.000 2.205 134 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.261 134 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.261 134 G C 0.085 174.973 174.900 -0.020 0.000 0.980 134 G CA 0.279 45.376 45.100 -0.006 0.000 0.632 134 G HN 0.591 nan 8.290 nan 0.000 0.533 135 I N 1.541 122.098 120.570 -0.021 0.000 2.355 135 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 135 I C 0.855 176.952 176.117 -0.032 0.000 0.999 135 I CA -1.027 60.239 61.300 -0.058 0.000 1.163 135 I CB 1.395 39.342 38.000 -0.088 0.000 1.316 135 I HN -0.061 nan 8.210 nan 0.000 0.454 136 N N 5.623 124.295 118.700 -0.048 0.000 2.300 136 N HA 0.087 4.827 4.740 -0.000 0.000 0.179 136 N C 0.223 175.723 175.510 -0.017 0.000 1.016 136 N CA 1.114 54.150 53.050 -0.024 0.000 0.876 136 N CB 0.816 39.287 38.487 -0.028 0.000 0.979 136 N HN 0.518 nan 8.380 nan 0.000 0.432 137 I N 1.821 122.343 120.570 -0.081 0.000 2.534 137 I HA 0.095 4.264 4.170 -0.000 0.000 0.288 137 I C -0.190 175.758 176.117 -0.282 0.000 1.077 137 I CA -0.883 60.351 61.300 -0.110 0.000 1.051 137 I CB 1.365 39.275 38.000 -0.149 0.000 1.234 137 I HN 0.104 nan 8.210 nan 0.000 0.425 138 H N 6.567 125.380 119.070 -0.428 0.000 2.964 138 H HA 0.165 4.720 4.556 -0.000 0.000 0.368 138 H C -1.335 173.532 175.328 -0.769 0.000 1.212 138 H CA -0.124 55.432 56.048 -0.819 0.000 1.421 138 H CB 0.425 29.184 29.762 -1.672 0.000 1.385 138 H HN 0.511 nan 8.280 nan 0.000 0.614 139 L N 2.194 122.977 121.223 -0.733 0.000 2.329 139 L HA 0.252 4.592 4.340 -0.000 0.000 0.279 139 L C 0.161 176.757 176.870 -0.456 0.000 1.014 139 L CA -0.680 53.731 54.840 -0.714 0.000 0.814 139 L CB 1.321 42.774 42.059 -1.010 0.000 1.257 139 L HN 0.573 nan 8.230 nan 0.000 0.424 140 H N 1.350 120.412 119.070 -0.013 0.000 2.459 140 H HA 0.478 5.034 4.556 -0.000 0.000 0.332 140 H C -0.435 175.214 175.328 0.534 0.000 1.094 140 H CA -0.147 56.068 56.048 0.278 0.000 1.224 140 H CB 2.297 32.259 29.762 0.332 0.000 1.449 140 H HN 0.505 nan 8.280 nan 0.000 0.484 141 T N 2.156 117.109 114.554 0.666 0.000 2.696 141 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 141 T C -0.911 174.144 174.700 0.592 0.000 1.095 141 T CA -0.760 61.717 62.100 0.627 0.000 1.026 141 T CB 1.837 70.966 68.868 0.435 0.000 1.390 141 T HN 0.606 nan 8.240 nan 0.000 0.513 142 R N 1.022 121.839 120.500 0.528 0.000 2.621 142 R HA 0.570 4.910 4.340 -0.000 0.000 0.284 142 R C -1.408 174.861 176.300 -0.052 0.000 0.998 142 R CA -0.750 55.468 56.100 0.197 0.000 0.895 142 R CB 2.050 32.430 30.300 0.133 0.000 1.195 142 R HN 0.494 nan 8.270 nan 0.000 0.450 143 L N 3.663 124.646 121.223 -0.400 0.000 2.287 143 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 143 L C -1.411 174.937 176.870 -0.869 0.000 1.022 143 L CA -0.517 53.816 54.840 -0.845 0.000 0.814 143 L CB 0.504 41.914 42.059 -1.080 0.000 1.217 143 L HN 0.580 nan 8.230 nan 0.000 0.420 144 Y N 3.475 123.342 120.300 -0.720 0.000 2.567 144 Y HA 0.484 5.034 4.550 -0.000 0.000 0.333 144 Y C -0.513 174.863 175.900 -0.873 0.000 1.106 144 Y CA -0.338 57.327 58.100 -0.727 0.000 1.157 144 Y CB 1.695 39.980 38.460 -0.291 0.000 1.277 144 Y HN 0.354 nan 8.280 nan 0.000 0.490 145 F N 1.210 121.166 119.950 0.011 0.000 2.420 145 F HA 0.180 4.707 4.527 -0.000 0.000 0.342 145 F C 0.982 176.817 175.800 0.059 0.000 1.113 145 F CA -0.873 57.056 58.000 -0.119 0.000 1.059 145 F CB 1.047 39.909 39.000 -0.229 0.000 1.128 145 F HN 0.590 nan 8.300 nan 0.000 0.475 146 D N 0.183 120.776 120.400 0.323 0.000 2.310 146 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 146 D C 0.917 177.345 176.300 0.214 0.000 0.965 146 D CA 0.937 55.078 54.000 0.235 0.000 0.879 146 D CB -0.479 40.439 40.800 0.196 0.000 0.921 146 D HN 0.549 nan 8.370 nan 0.000 0.510 147 D N -0.065 120.499 120.400 0.273 0.000 2.319 147 D HA -0.052 4.588 4.640 -0.000 0.000 0.230 147 D C 0.513 176.894 176.300 0.135 0.000 1.094 147 D CA 0.028 54.135 54.000 0.179 0.000 0.856 147 D CB -0.192 40.714 40.800 0.177 0.000 0.915 147 D HN 0.149 nan 8.370 nan 0.000 0.517 148 E N 0.104 120.402 120.200 0.162 0.000 2.685 148 E HA 0.280 4.630 4.350 -0.000 0.000 0.208 148 E C 1.454 178.113 176.600 0.099 0.000 0.996 148 E CA -0.189 56.291 56.400 0.133 0.000 1.054 148 E CB 0.888 30.709 29.700 0.203 0.000 1.075 148 E HN 0.288 nan 8.360 nan 0.000 0.460 149 A N 0.901 123.768 122.820 0.078 0.000 1.985 149 A HA -0.352 3.968 4.320 -0.000 0.000 0.223 149 A C 2.117 179.718 177.584 0.029 0.000 1.189 149 A CA 1.957 54.022 52.037 0.047 0.000 0.658 149 A CB -0.270 18.755 19.000 0.041 0.000 0.820 149 A HN 0.261 nan 8.150 nan 0.000 0.464 150 Q N -1.437 118.383 119.800 0.033 0.000 2.033 150 Q HA 0.123 4.463 4.340 -0.000 0.000 0.196 150 Q C 2.527 178.541 176.000 0.023 0.000 0.970 150 Q CA 1.205 57.021 55.803 0.022 0.000 0.828 150 Q CB -0.344 28.406 28.738 0.020 0.000 0.895 150 Q HN 0.680 nan 8.270 nan 0.000 0.440 151 A N 1.441 124.285 122.820 0.040 0.000 1.940 151 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 151 A C 1.696 179.306 177.584 0.044 0.000 1.176 151 A CA 1.716 53.784 52.037 0.052 0.000 0.631 151 A CB -0.620 18.428 19.000 0.080 0.000 0.814 151 A HN 0.326 nan 8.150 nan 0.000 0.446 152 N N 0.710 119.430 118.700 0.034 0.000 2.149 152 N HA -0.119 4.620 4.740 -0.000 0.000 0.188 152 N C 1.735 177.204 175.510 -0.068 0.000 1.019 152 N CA 1.579 54.600 53.050 -0.049 0.000 0.857 152 N CB -0.633 37.807 38.487 -0.079 0.000 0.997 152 N HN 0.493 nan 8.380 nan 0.000 0.426 153 A N 0.891 123.692 122.820 -0.032 0.000 2.067 153 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 153 A C 1.694 179.261 177.584 -0.028 0.000 1.158 153 A CA 1.092 53.108 52.037 -0.034 0.000 0.661 153 A CB 0.010 18.998 19.000 -0.020 0.000 0.801 153 A HN 0.070 nan 8.150 nan 0.000 0.452 154 K N -0.874 119.517 120.400 -0.015 0.000 2.372 154 K HA 0.124 4.444 4.320 -0.000 0.000 0.200 154 K C 0.116 176.713 176.600 -0.006 0.000 1.022 154 K CA -0.131 56.152 56.287 -0.007 0.000 1.125 154 K CB -0.794 31.709 32.500 0.004 0.000 0.855 154 K HN 0.411 nan 8.250 nan 0.000 0.524 155 C N 4.120 123.410 119.300 -0.016 0.000 2.629 155 C HA 0.138 4.597 4.460 -0.000 0.000 0.410 155 C C -0.866 174.112 174.990 -0.020 0.000 1.339 155 C CA -1.612 57.403 59.018 -0.004 0.000 1.810 155 C CB 0.472 28.200 27.740 -0.020 0.000 2.549 155 C HN 0.274 nan 8.230 nan 0.000 0.589 156 P HA -0.073 nan 4.420 nan 0.000 0.223 156 P C 1.385 178.665 177.300 -0.034 0.000 1.151 156 P CA 1.261 64.347 63.100 -0.022 0.000 0.787 156 P CB 0.074 31.762 31.700 -0.020 0.000 0.788 157 V N -0.385 119.499 119.914 -0.051 0.000 2.426 157 V HA -0.099 4.021 4.120 -0.000 0.000 0.242 157 V C 2.457 178.535 176.094 -0.026 0.000 1.036 157 V CA 1.026 63.280 62.300 -0.078 0.000 1.044 157 V CB -1.046 30.663 31.823 -0.190 0.000 0.688 157 V HN -0.004 nan 8.190 nan 0.000 0.462 158 L N 0.830 122.020 121.223 -0.054 0.000 2.141 158 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 158 L C 1.984 178.828 176.870 -0.043 0.000 1.094 158 L CA 1.660 56.441 54.840 -0.100 0.000 0.763 158 L CB -1.170 40.694 42.059 -0.326 0.000 0.908 158 L HN 0.336 nan 8.230 nan 0.000 0.437 159 N N -0.869 117.808 118.700 -0.037 0.000 2.512 159 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 159 N C 1.722 177.236 175.510 0.006 0.000 1.073 159 N CA 0.514 53.553 53.050 -0.018 0.000 0.911 159 N CB -0.103 38.371 38.487 -0.021 0.000 0.964 159 N HN 0.335 nan 8.380 nan 0.000 0.447 160 L N 0.434 121.671 121.223 0.024 0.000 2.465 160 L HA 0.087 4.427 4.340 -0.000 0.000 0.224 160 L C 0.272 177.182 176.870 0.067 0.000 1.145 160 L CA 0.335 55.202 54.840 0.046 0.000 0.834 160 L CB -0.076 42.019 42.059 0.060 0.000 0.944 160 L HN 0.025 nan 8.230 nan 0.000 0.451 161 I N -0.001 120.609 120.570 0.066 0.000 2.322 161 I HA -0.007 4.163 4.170 -0.000 0.000 0.292 161 I C 1.248 177.376 176.117 0.019 0.000 1.060 161 I CA -0.137 61.195 61.300 0.053 0.000 1.309 161 I CB 0.983 39.015 38.000 0.053 0.000 1.415 161 I HN 0.151 nan 8.210 nan 0.000 0.492 162 E N 4.113 124.322 120.200 0.015 0.000 2.070 162 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 162 E C 0.245 176.843 176.600 -0.005 0.000 1.004 162 E CA 1.023 57.426 56.400 0.004 0.000 0.805 162 E CB 0.021 29.723 29.700 0.004 0.000 0.744 162 E HN 0.568 nan 8.360 nan 0.000 0.451 163 Q N 0.252 120.046 119.800 -0.010 0.000 2.322 163 Q HA 0.116 4.456 4.340 -0.000 0.000 0.256 163 Q C -1.890 174.098 176.000 -0.021 0.000 0.960 163 Q CA -1.936 53.858 55.803 -0.016 0.000 0.934 163 Q CB 1.164 29.890 28.738 -0.020 0.000 1.200 163 Q HN -0.030 nan 8.270 nan 0.000 0.435 164 P HA -0.209 nan 4.420 nan 0.000 0.217 164 P C 0.694 177.977 177.300 -0.029 0.000 1.148 164 P CA 1.390 64.475 63.100 -0.025 0.000 0.828 164 P CB 0.564 32.252 31.700 -0.021 0.000 0.783 165 Q N -0.904 118.879 119.800 -0.028 0.000 2.079 165 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 165 Q C 2.126 178.103 176.000 -0.038 0.000 0.974 165 Q CA 1.368 57.153 55.803 -0.030 0.000 0.840 165 Q CB -0.737 27.983 28.738 -0.030 0.000 0.898 165 Q HN 0.278 nan 8.270 nan 0.000 0.430 166 R N 0.306 120.780 120.500 -0.043 0.000 2.148 166 R HA 0.007 4.346 4.340 -0.000 0.000 0.227 166 R C 2.088 178.354 176.300 -0.056 0.000 1.103 166 R CA 0.886 56.950 56.100 -0.059 0.000 0.983 166 R CB -0.109 30.151 30.300 -0.066 0.000 0.874 166 R HN 0.243 nan 8.270 nan 0.000 0.451 167 R N 0.614 121.088 120.500 -0.044 0.000 2.115 167 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 167 R C 1.793 178.068 176.300 -0.041 0.000 1.111 167 R CA 1.030 57.101 56.100 -0.049 0.000 0.976 167 R CB -0.092 30.165 30.300 -0.072 0.000 0.870 167 R HN 0.282 nan 8.270 nan 0.000 0.445 168 E N 0.034 120.216 120.200 -0.029 0.000 2.265 168 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 168 E C 1.782 178.396 176.600 0.024 0.000 0.996 168 E CA 1.607 58.003 56.400 -0.007 0.000 0.832 168 E CB 0.051 29.746 29.700 -0.007 0.000 0.756 168 E HN 0.440 nan 8.360 nan 0.000 0.491 169 T N -1.338 113.220 114.554 0.006 0.000 3.007 169 T HA -0.058 4.291 4.350 -0.000 0.000 0.270 169 T C 1.570 176.369 174.700 0.165 0.000 1.107 169 T CA 0.559 62.671 62.100 0.020 0.000 1.118 169 T CB -0.095 68.730 68.868 -0.072 0.000 0.889 169 T HN 0.107 nan 8.240 nan 0.000 0.506 170 L N -0.133 121.197 121.223 0.177 0.000 2.592 170 L HA 0.421 4.761 4.340 -0.000 0.000 0.227 170 L C 0.017 177.032 176.870 0.242 0.000 1.127 170 L CA -0.203 54.830 54.840 0.320 0.000 0.884 170 L CB -0.189 42.030 42.059 0.267 0.000 1.065 170 L HN 0.233 nan 8.230 nan 0.000 0.457 171 I N 0.968 121.657 120.570 0.199 0.000 2.297 171 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 171 I C 0.680 176.924 176.117 0.211 0.000 1.033 171 I CA 0.105 61.479 61.300 0.124 0.000 1.253 171 I CB 1.264 39.306 38.000 0.071 0.000 1.396 171 I HN -0.052 nan 8.210 nan 0.000 0.476 172 A N 5.412 128.316 122.820 0.140 0.000 2.366 172 A HA 0.685 5.005 4.320 -0.000 0.000 0.272 172 A C 0.381 178.160 177.584 0.326 0.000 1.135 172 A CA -0.595 51.609 52.037 0.278 0.000 0.804 172 A CB 0.148 19.227 19.000 0.133 0.000 1.064 172 A HN 0.669 nan 8.150 nan 0.000 0.499 173 K N 2.727 123.311 120.400 0.307 0.000 2.276 173 K HA 0.406 4.726 4.320 -0.000 0.000 0.285 173 K C 0.223 176.968 176.600 0.242 0.000 1.062 173 K CA -0.423 56.006 56.287 0.237 0.000 0.918 173 K CB 0.253 32.835 32.500 0.136 0.000 1.055 173 K HN 0.914 nan 8.250 nan 0.000 0.477 174 R N 1.395 122.006 120.500 0.184 0.000 2.537 174 R HA 0.367 4.707 4.340 -0.000 0.000 0.280 174 R C 0.197 176.403 176.300 -0.157 0.000 1.058 174 R CA 0.571 56.559 56.100 -0.187 0.000 1.057 174 R CB -0.226 29.919 30.300 -0.260 0.000 0.973 174 R HN 1.003 nan 8.270 nan 0.000 0.438 175 C N 0.598 119.765 119.300 -0.223 0.000 3.335 175 C HA 0.700 5.160 4.460 -0.000 0.000 0.356 175 C C -1.185 173.717 174.990 -0.147 0.000 1.570 175 C CA -0.972 57.973 59.018 -0.122 0.000 1.271 175 C CB 1.573 29.278 27.740 -0.057 0.000 1.873 175 C HN 0.849 nan 8.230 nan 0.000 0.439 176 E N -0.460 119.687 120.200 -0.088 0.000 2.314 176 E HA 0.720 5.070 4.350 -0.000 0.000 0.272 176 E C -1.740 174.835 176.600 -0.042 0.000 0.884 176 E CA -0.550 55.808 56.400 -0.069 0.000 0.753 176 E CB 2.486 32.152 29.700 -0.057 0.000 1.213 176 E HN 0.570 nan 8.360 nan 0.000 0.432 177 V N 2.979 122.875 119.914 -0.029 0.000 2.532 177 V HA 0.152 4.272 4.120 -0.000 0.000 0.294 177 V C -1.325 174.770 176.094 0.001 0.000 1.036 177 V CA -0.756 61.537 62.300 -0.012 0.000 0.876 177 V CB 1.534 33.351 31.823 -0.010 0.000 1.012 177 V HN 0.863 nan 8.190 nan 0.000 0.432 178 D N 4.480 124.882 120.400 0.002 0.000 2.812 178 D HA -0.129 4.511 4.640 -0.000 0.000 0.237 178 D C 1.323 177.627 176.300 0.006 0.000 1.162 178 D CA 1.784 55.789 54.000 0.008 0.000 0.740 178 D CB -0.890 39.922 40.800 0.020 0.000 1.000 178 D HN 1.379 nan 8.370 nan 0.000 0.416 179 G N -0.546 108.252 108.800 -0.003 0.000 2.205 179 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.269 179 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.269 179 G C 0.521 175.418 174.900 -0.006 0.000 0.977 179 G CA 1.002 46.098 45.100 -0.006 0.000 0.652 179 G HN 0.588 nan 8.290 nan 0.000 0.539 180 K N 1.720 122.121 120.400 0.000 0.000 2.211 180 K HA 0.582 4.902 4.320 -0.000 0.000 0.275 180 K C 0.506 177.096 176.600 -0.017 0.000 1.024 180 K CA -0.273 56.020 56.287 0.009 0.000 0.887 180 K CB 0.536 33.059 32.500 0.037 0.000 1.084 180 K HN 0.030 nan 8.250 nan 0.000 0.463 181 T N 2.922 117.460 114.554 -0.028 0.000 2.871 181 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 181 T C -0.339 174.308 174.700 -0.089 0.000 0.998 181 T CA 0.289 62.333 62.100 -0.093 0.000 1.162 181 T CB 0.212 69.035 68.868 -0.075 0.000 0.947 181 T HN 0.584 nan 8.240 nan 0.000 0.536 182 A N 3.723 126.433 122.820 -0.183 0.000 2.414 182 A HA 0.727 5.047 4.320 -0.000 0.000 0.306 182 A C -1.522 175.967 177.584 -0.158 0.000 1.054 182 A CA -0.827 51.159 52.037 -0.085 0.000 0.724 182 A CB 1.160 20.125 19.000 -0.058 0.000 1.267 182 A HN 0.763 nan 8.150 nan 0.000 0.418 183 Y N 0.653 120.998 120.300 0.076 0.000 2.364 183 Y HA 0.571 5.121 4.550 -0.000 0.000 0.340 183 Y C 0.615 176.567 175.900 0.087 0.000 0.975 183 Y CA -0.421 57.751 58.100 0.119 0.000 1.089 183 Y CB 1.772 40.364 38.460 0.220 0.000 1.192 183 Y HN 0.738 nan 8.280 nan 0.000 0.454 184 R N 3.118 123.763 120.500 0.243 0.000 2.254 184 R HA 0.394 4.734 4.340 -0.000 0.000 0.318 184 R C -1.852 174.631 176.300 0.305 0.000 1.031 184 R CA -0.474 55.721 56.100 0.158 0.000 0.905 184 R CB 0.480 30.834 30.300 0.089 0.000 1.050 184 R HN 0.628 nan 8.270 nan 0.000 0.456 185 F N 4.468 124.467 119.950 0.082 0.000 2.716 185 F HA 0.316 4.843 4.527 -0.000 0.000 0.354 185 F C -1.200 174.737 175.800 0.227 0.000 1.168 185 F CA -1.171 56.932 58.000 0.171 0.000 1.045 185 F CB 0.945 40.102 39.000 0.263 0.000 1.311 185 F HN 0.452 nan 8.300 nan 0.000 0.477 186 D N 5.941 126.210 120.400 -0.218 0.000 2.210 186 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 186 D C -0.089 175.969 176.300 -0.404 0.000 1.062 186 D CA 0.171 54.073 54.000 -0.164 0.000 0.891 186 D CB 2.160 42.967 40.800 0.012 0.000 1.186 186 D HN 0.420 nan 8.370 nan 0.000 0.432 187 I N 2.566 123.042 120.570 -0.158 0.000 2.339 187 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 187 I C 0.378 176.548 176.117 0.089 0.000 0.994 187 I CA -0.652 60.578 61.300 -0.116 0.000 1.191 187 I CB 0.943 38.948 38.000 0.008 0.000 1.343 187 I HN -0.039 nan 8.210 nan 0.000 0.458 188 R N 6.612 127.139 120.500 0.046 0.000 2.265 188 R HA 0.427 4.767 4.340 -0.000 0.000 0.328 188 R C 0.576 176.975 176.300 0.165 0.000 0.969 188 R CA -0.561 55.605 56.100 0.110 0.000 0.832 188 R CB 1.670 31.981 30.300 0.018 0.000 1.139 188 R HN 0.676 nan 8.270 nan 0.000 0.457 189 I N 0.888 121.589 120.570 0.218 0.000 2.315 189 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 189 I C 1.028 177.277 176.117 0.219 0.000 1.117 189 I CA 1.433 62.894 61.300 0.268 0.000 1.404 189 I CB 0.135 38.210 38.000 0.126 0.000 1.071 189 I HN 0.536 nan 8.210 nan 0.000 0.419 190 Q N -0.468 119.404 119.800 0.120 0.000 2.377 190 Q HA 0.480 4.820 4.340 -0.000 0.000 0.279 190 Q C -0.337 175.683 176.000 0.033 0.000 1.049 190 Q CA 0.019 55.865 55.803 0.072 0.000 0.825 190 Q CB 2.153 30.921 28.738 0.051 0.000 1.401 190 Q HN 0.263 nan 8.270 nan 0.000 0.404 191 G N 2.034 110.842 108.800 0.013 0.000 2.484 191 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.225 191 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.225 191 G C -0.864 174.018 174.900 -0.030 0.000 1.250 191 G CA -0.199 44.894 45.100 -0.012 0.000 0.926 191 G HN 0.661 nan 8.290 nan 0.000 0.581 192 E N 1.747 121.920 120.200 -0.046 0.000 2.351 192 E HA 0.387 4.737 4.350 -0.000 0.000 0.266 192 E C 1.326 177.882 176.600 -0.072 0.000 1.031 192 E CA 1.242 57.607 56.400 -0.059 0.000 0.911 192 E CB -0.084 29.576 29.700 -0.066 0.000 0.986 192 E HN 2.237 nan 8.360 nan 0.000 0.446 193 G N 4.165 112.923 108.800 -0.069 0.000 2.143 193 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.248 193 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.248 193 G C 0.198 175.045 174.900 -0.088 0.000 0.991 193 G CA 0.490 45.541 45.100 -0.081 0.000 0.689 193 G HN 0.662 nan 8.290 nan 0.000 0.522 194 E N 1.222 121.377 120.200 -0.075 0.000 2.652 194 E HA 0.219 4.569 4.350 -0.000 0.000 0.255 194 E C 1.020 177.501 176.600 -0.199 0.000 0.952 194 E CA 0.687 57.036 56.400 -0.085 0.000 0.947 194 E CB 0.231 29.899 29.700 -0.052 0.000 0.912 194 E HN 0.328 nan 8.360 nan 0.000 0.489 195 T N 2.596 116.967 114.554 -0.305 0.000 2.903 195 T HA 0.048 4.397 4.350 -0.000 0.000 0.314 195 T C 0.018 174.180 174.700 -0.896 0.000 1.078 195 T CA -0.648 61.136 62.100 -0.527 0.000 1.114 195 T CB 0.837 69.341 68.868 -0.606 0.000 0.987 195 T HN 0.202 nan 8.240 nan 0.000 0.548 196 V N 3.203 122.681 119.914 -0.727 0.000 2.583 196 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 196 V C -0.379 175.033 176.094 -1.137 0.000 1.051 196 V CA -0.043 61.815 62.300 -0.737 0.000 1.010 196 V CB -0.032 31.493 31.823 -0.496 0.000 0.988 196 V HN 0.616 nan 8.190 nan 0.000 0.478 197 F N 3.912 123.601 119.950 -0.434 0.000 2.538 197 F HA 0.715 5.242 4.527 -0.000 0.000 0.325 197 F C -0.238 175.236 175.800 -0.544 0.000 1.066 197 F CA -0.875 56.854 58.000 -0.452 0.000 0.946 197 F CB 1.456 40.336 39.000 -0.200 0.000 1.199 197 F HN 0.243 nan 8.300 nan 0.000 0.473 198 F N 0.283 120.435 119.950 0.337 0.000 2.497 198 F HA 0.463 4.990 4.527 -0.000 0.000 0.331 198 F C -0.169 175.710 175.800 0.132 0.000 1.060 198 F CA -0.968 57.180 58.000 0.247 0.000 0.989 198 F CB 1.145 40.358 39.000 0.355 0.000 1.245 198 F HN 0.264 nan 8.300 nan 0.000 0.486 199 D N 0.838 121.432 120.400 0.323 0.000 2.481 199 D HA 0.597 5.236 4.640 -0.000 0.000 0.244 199 D C -1.151 175.225 176.300 0.127 0.000 1.057 199 D CA -0.120 53.908 54.000 0.046 0.000 0.848 199 D CB 1.525 42.349 40.800 0.041 0.000 1.388 199 D HN 0.299 nan 8.370 nan 0.000 0.475 200 F N 0.000 119.943 119.950 -0.011 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 200 F CB 0.000 38.934 39.000 -0.109 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574