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 2qev_1_A DATA FIRST_RESID 0 DATA SEQUENCE METVQDcENK LPPSLKSRLc EIRRYEIIEG PEMDKHIHcV MRALDFVYED DATA SEQUENCE GRGDYHKLYD PLNIIELDKR HDVNLEKcIG ECVQVPTSER AHVFYKcLLK DATA SEQUENCE STTGRTFKKV FDLMELKKAG KVPQHQRYTA EFVQIMKDYD KALNc 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.290 176.300 -0.017 0.000 1.140 0 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 0 M CB 0.000 nan 32.600 nan 0.000 1.302 1 E N 3.031 123.220 120.200 -0.019 0.000 2.129 1 E HA 0.588 4.953 4.350 0.025 0.000 0.268 1 E C -0.252 176.339 176.600 -0.014 0.000 0.900 1 E CA 0.223 56.618 56.400 -0.007 0.000 0.755 1 E CB 1.504 31.207 29.700 0.004 0.000 1.117 1 E HN 0.785 nan 8.360 nan 0.000 0.410 2 T N 0.278 114.831 114.554 -0.002 0.000 2.882 2 T HA 0.101 4.466 4.350 0.025 0.000 0.287 2 T C 1.532 176.242 174.700 0.017 0.000 1.014 2 T CA -0.734 61.364 62.100 -0.002 0.000 1.049 2 T CB 1.451 70.330 68.868 0.019 0.000 1.001 2 T HN 0.270 nan 8.240 nan 0.000 0.525 3 V N 1.652 121.576 119.914 0.016 0.000 2.370 3 V HA -0.261 3.874 4.120 0.025 0.000 0.252 3 V C 3.031 179.188 176.094 0.106 0.000 1.068 3 V CA 2.443 64.779 62.300 0.060 0.000 1.061 3 V CB -1.102 30.776 31.823 0.091 0.000 0.656 3 V HN 1.030 nan 8.190 nan 0.000 0.455 4 Q N -0.548 119.313 119.800 0.101 0.000 2.152 4 Q HA -0.268 4.087 4.340 0.025 0.000 0.206 4 Q C 1.946 177.988 176.000 0.071 0.000 0.985 4 Q CA 2.084 57.943 55.803 0.093 0.000 0.863 4 Q CB -0.125 28.665 28.738 0.086 0.000 0.904 4 Q HN 0.654 nan 8.270 nan 0.000 0.422 5 D N -0.741 119.695 120.400 0.059 0.000 2.178 5 D HA -0.125 4.530 4.640 0.025 0.000 0.202 5 D C 1.823 178.165 176.300 0.069 0.000 0.974 5 D CA 0.989 55.018 54.000 0.049 0.000 0.841 5 D CB -0.197 40.624 40.800 0.035 0.000 0.953 5 D HN 0.383 nan 8.370 nan 0.000 0.478 6 c N 1.047 119.708 118.600 0.101 0.000 2.466 6 c HA -0.018 4.567 4.570 0.025 0.000 0.278 6 c C 2.299 176.522 174.090 0.222 0.000 1.288 6 c CA 0.068 56.501 56.329 0.174 0.000 1.722 6 c CB -0.732 41.870 42.510 0.154 0.000 2.017 6 c HN 0.402 nan 8.230 nan 0.000 0.488 7 E N 1.495 121.808 120.200 0.188 0.000 2.409 7 E HA -0.123 4.242 4.350 0.025 0.000 0.198 7 E C 0.873 177.474 176.600 0.002 0.000 1.024 7 E CA 0.583 57.017 56.400 0.057 0.000 0.861 7 E CB -0.282 29.459 29.700 0.069 0.000 0.788 7 E HN 0.636 nan 8.360 nan 0.000 0.521 8 N N 0.523 119.240 118.700 0.029 0.000 2.280 8 N HA 0.031 4.786 4.740 0.025 0.000 0.192 8 N C 0.727 176.242 175.510 0.008 0.000 1.109 8 N CA 0.422 53.478 53.050 0.011 0.000 0.855 8 N CB 0.491 38.989 38.487 0.018 0.000 0.974 8 N HN 0.177 nan 8.380 nan 0.000 0.482 9 K N -0.438 119.971 120.400 0.015 0.000 2.367 9 K HA 0.184 4.519 4.320 0.025 0.000 0.195 9 K C -0.142 176.447 176.600 -0.018 0.000 1.060 9 K CA -0.470 55.824 56.287 0.012 0.000 1.022 9 K CB 0.688 33.211 32.500 0.039 0.000 0.894 9 K HN -0.110 nan 8.250 nan 0.000 0.540 10 L N 3.962 125.147 121.223 -0.064 0.000 2.771 10 L HA -0.040 4.315 4.340 0.025 0.000 0.278 10 L C -2.319 174.508 176.870 -0.072 0.000 1.175 10 L CA -1.432 53.333 54.840 -0.124 0.000 0.973 10 L CB -0.629 41.305 42.059 -0.209 0.000 1.286 10 L HN -0.044 nan 8.230 nan 0.000 0.481 11 P HA -0.053 nan 4.420 nan 0.000 0.263 11 P C -1.811 175.465 177.300 -0.040 0.000 1.168 11 P CA -0.730 62.350 63.100 -0.034 0.000 0.759 11 P CB 0.030 31.716 31.700 -0.024 0.000 0.782 12 P HA -0.287 nan 4.420 nan 0.000 0.218 12 P C 1.475 178.758 177.300 -0.028 0.000 1.150 12 P CA 2.070 65.153 63.100 -0.028 0.000 0.841 12 P CB -0.410 31.279 31.700 -0.019 0.000 0.784 13 S N -1.433 114.252 115.700 -0.024 0.000 2.400 13 S HA -0.130 4.355 4.470 0.025 0.000 0.232 13 S C 1.814 176.397 174.600 -0.028 0.000 1.025 13 S CA 1.214 59.402 58.200 -0.019 0.000 0.993 13 S CB -1.380 61.813 63.200 -0.011 0.000 0.808 13 S HN 0.149 nan 8.310 nan 0.000 0.478 14 L N 0.086 121.281 121.223 -0.046 0.000 2.408 14 L HA 0.291 4.646 4.340 0.025 0.000 0.215 14 L C 2.629 179.450 176.870 -0.083 0.000 1.081 14 L CA 0.427 55.226 54.840 -0.068 0.000 0.840 14 L CB -0.246 41.749 42.059 -0.105 0.000 1.002 14 L HN 0.212 nan 8.230 nan 0.000 0.468 15 K N 0.612 120.966 120.400 -0.078 0.000 2.209 15 K HA -0.133 4.202 4.320 0.025 0.000 0.204 15 K C 2.060 178.627 176.600 -0.055 0.000 1.048 15 K CA 1.515 57.757 56.287 -0.076 0.000 0.940 15 K CB 0.116 32.579 32.500 -0.061 0.000 0.729 15 K HN 0.314 nan 8.250 nan 0.000 0.451 16 S N -0.223 115.452 115.700 -0.042 0.000 2.562 16 S HA 0.024 4.509 4.470 0.025 0.000 0.221 16 S C 1.067 175.651 174.600 -0.028 0.000 0.975 16 S CA 0.012 58.194 58.200 -0.031 0.000 0.918 16 S CB 0.064 63.250 63.200 -0.023 0.000 0.772 16 S HN 0.253 nan 8.310 nan 0.000 0.531 17 R N 0.209 120.689 120.500 -0.034 0.000 2.633 17 R HA 0.403 4.758 4.340 0.025 0.000 0.348 17 R C 1.034 177.314 176.300 -0.034 0.000 1.100 17 R CA -0.249 55.835 56.100 -0.026 0.000 1.068 17 R CB -0.095 30.195 30.300 -0.016 0.000 1.351 17 R HN 0.201 nan 8.270 nan 0.000 0.575 18 L N 0.543 121.738 121.223 -0.046 0.000 2.043 18 L HA -0.242 4.113 4.340 0.025 0.000 0.212 18 L C 1.704 178.554 176.870 -0.034 0.000 1.075 18 L CA 1.964 56.774 54.840 -0.050 0.000 0.752 18 L CB -0.269 41.761 42.059 -0.048 0.000 0.891 18 L HN 0.279 nan 8.230 nan 0.000 0.432 19 c N -0.322 118.263 118.600 -0.026 0.000 2.425 19 c HA -0.116 4.469 4.570 0.025 0.000 0.277 19 c C 2.453 176.532 174.090 -0.018 0.000 1.280 19 c CA 0.759 57.076 56.329 -0.020 0.000 1.744 19 c CB -1.135 41.367 42.510 -0.013 0.000 1.989 19 c HN 0.604 nan 8.230 nan 0.000 0.491 20 E N 1.266 121.460 120.200 -0.010 0.000 2.058 20 E HA -0.182 4.183 4.350 0.025 0.000 0.194 20 E C 1.964 178.561 176.600 -0.005 0.000 0.997 20 E CA 1.332 57.733 56.400 0.002 0.000 0.801 20 E CB -0.212 29.495 29.700 0.013 0.000 0.746 20 E HN 0.640 nan 8.360 nan 0.000 0.450 21 I N 0.742 121.302 120.570 -0.016 0.000 2.179 21 I HA -0.240 3.945 4.170 0.025 0.000 0.242 21 I C 2.397 178.426 176.117 -0.148 0.000 1.088 21 I CA 1.195 62.482 61.300 -0.022 0.000 1.357 21 I CB -0.412 37.590 38.000 0.002 0.000 1.051 21 I HN 0.028 nan 8.210 nan 0.000 0.409 22 R N 0.522 120.932 120.500 -0.150 0.000 2.285 22 R HA -0.028 4.327 4.340 0.025 0.000 0.213 22 R C 1.971 178.072 176.300 -0.333 0.000 1.068 22 R CA 0.488 56.434 56.100 -0.257 0.000 1.004 22 R CB -0.115 30.131 30.300 -0.090 0.000 0.873 22 R HN 0.353 nan 8.270 nan 0.000 0.467 23 R N -0.555 119.845 120.500 -0.166 0.000 2.317 23 R HA 0.010 4.365 4.340 0.025 0.000 0.208 23 R C -0.350 176.012 176.300 0.103 0.000 0.914 23 R CA 0.101 56.194 56.100 -0.013 0.000 1.060 23 R CB 0.298 30.614 30.300 0.028 0.000 1.015 23 R HN 0.205 nan 8.270 nan 0.000 0.498 24 Y N -0.835 119.466 120.300 0.001 0.000 4.729 24 Y HA -0.267 4.298 4.550 0.024 0.000 0.239 24 Y C -0.362 175.555 175.900 0.028 0.000 1.043 24 Y CA 0.207 58.306 58.100 -0.002 0.000 2.045 24 Y CB -2.198 36.200 38.460 -0.103 0.000 1.599 24 Y HN 0.185 nan 8.280 nan 0.000 0.655 25 E N 1.271 121.547 120.200 0.127 0.000 2.360 25 E HA 0.279 4.644 4.350 0.025 0.000 0.269 25 E C 0.302 176.991 176.600 0.148 0.000 1.022 25 E CA -0.422 56.043 56.400 0.109 0.000 0.887 25 E CB 0.670 30.412 29.700 0.071 0.000 0.990 25 E HN 0.086 nan 8.360 nan 0.000 0.426 26 I N 4.336 124.989 120.570 0.138 0.000 2.395 26 I HA 0.286 4.471 4.170 0.025 0.000 0.289 26 I C 0.215 176.427 176.117 0.158 0.000 1.023 26 I CA -0.003 61.408 61.300 0.184 0.000 1.350 26 I CB -0.031 38.046 38.000 0.129 0.000 1.409 26 I HN 0.438 nan 8.210 nan 0.000 0.507 27 I N 4.970 125.668 120.570 0.213 0.000 2.607 27 I HA 0.275 4.460 4.170 0.025 0.000 0.290 27 I C -0.129 176.129 176.117 0.237 0.000 1.129 27 I CA -0.811 60.589 61.300 0.165 0.000 1.042 27 I CB 2.612 40.684 38.000 0.120 0.000 1.242 27 I HN 0.423 nan 8.210 nan 0.000 0.421 28 E N 3.246 123.548 120.200 0.171 0.000 2.283 28 E HA 0.464 4.829 4.350 0.025 0.000 0.267 28 E C 0.228 176.932 176.600 0.173 0.000 1.045 28 E CA -0.251 56.260 56.400 0.185 0.000 0.884 28 E CB 2.008 31.767 29.700 0.098 0.000 1.106 28 E HN 0.795 nan 8.360 nan 0.000 0.408 29 G N 1.202 110.119 108.800 0.194 0.000 2.882 29 G HA2 0.201 4.176 3.960 0.025 0.000 0.164 29 G HA3 0.201 4.176 3.960 0.025 0.000 0.164 29 G C -1.654 173.304 174.900 0.097 0.000 1.429 29 G CA -0.426 44.770 45.100 0.159 0.000 1.059 29 G HN 0.404 nan 8.290 nan 0.000 0.581 30 P HA 0.189 nan 4.420 nan 0.000 0.257 30 P C 0.700 178.039 177.300 0.065 0.000 1.325 30 P CA 0.275 63.429 63.100 0.090 0.000 0.850 30 P CB 0.495 32.235 31.700 0.067 0.000 1.324 31 E N 0.053 120.286 120.200 0.054 0.000 2.017 31 E HA -0.113 4.252 4.350 0.025 0.000 0.193 31 E C 1.849 178.470 176.600 0.036 0.000 0.997 31 E CA 1.078 57.499 56.400 0.036 0.000 0.804 31 E CB -0.337 29.377 29.700 0.023 0.000 0.757 31 E HN 0.118 nan 8.360 nan 0.000 0.448 32 M N 1.269 120.890 119.600 0.035 0.000 2.202 32 M HA -0.146 4.349 4.480 0.025 0.000 0.262 32 M C 1.499 177.679 176.300 -0.201 0.000 1.063 32 M CA 1.233 56.509 55.300 -0.040 0.000 1.097 32 M CB -0.775 31.844 32.600 0.031 0.000 1.382 32 M HN 0.026 nan 8.290 nan 0.000 0.413 33 D N -0.190 120.217 120.400 0.011 0.000 2.263 33 D HA -0.149 4.506 4.640 0.025 0.000 0.208 33 D C 1.812 178.139 176.300 0.045 0.000 0.971 33 D CA 1.152 55.221 54.000 0.115 0.000 0.867 33 D CB 0.132 41.061 40.800 0.214 0.000 0.929 33 D HN 0.169 nan 8.370 nan 0.000 0.492 34 K N -1.144 119.274 120.400 0.030 0.000 2.425 34 K HA 0.024 4.359 4.320 0.025 0.000 0.201 34 K C 1.452 178.098 176.600 0.076 0.000 1.128 34 K CA 0.117 56.433 56.287 0.049 0.000 1.000 34 K CB 0.164 32.677 32.500 0.023 0.000 0.961 34 K HN 0.048 nan 8.250 nan 0.000 0.555 35 H N 0.107 119.152 119.070 -0.043 0.000 2.363 35 H HA 0.088 4.657 4.556 0.021 0.000 0.301 35 H C 1.387 176.675 175.328 -0.067 0.000 1.074 35 H CA 1.625 57.644 56.048 -0.049 0.000 1.354 35 H CB 0.178 29.895 29.762 -0.075 0.000 1.397 35 H HN -0.004 nan 8.280 nan 0.000 0.516 36 I N 0.692 121.070 120.570 -0.319 0.000 2.394 36 I HA -0.211 3.974 4.170 0.025 0.000 0.251 36 I C 2.366 178.384 176.117 -0.164 0.000 1.136 36 I CA 1.307 62.349 61.300 -0.429 0.000 1.425 36 I CB -1.271 36.369 38.000 -0.600 0.000 1.079 36 I HN 0.530 nan 8.210 nan 0.000 0.425 37 H N -0.172 118.834 119.070 -0.107 0.000 2.423 37 H HA -0.178 4.396 4.556 0.030 0.000 0.297 37 H C 2.388 177.699 175.328 -0.028 0.000 1.075 37 H CA 1.663 57.708 56.048 -0.006 0.000 1.342 37 H CB 0.061 29.841 29.762 0.030 0.000 1.395 37 H HN 0.333 nan 8.280 nan 0.000 0.530 38 c N 0.762 119.409 118.600 0.079 0.000 2.432 38 c HA -0.111 4.474 4.570 0.025 0.000 0.277 38 c C 3.025 177.071 174.090 -0.073 0.000 1.249 38 c CA 1.528 57.871 56.329 0.024 0.000 1.725 38 c CB -1.241 41.280 42.510 0.018 0.000 2.028 38 c HN 0.558 nan 8.230 nan 0.000 0.477 39 V N -0.216 119.600 119.914 -0.163 0.000 2.323 39 V HA -0.111 4.025 4.120 0.025 0.000 0.244 39 V C 2.294 178.369 176.094 -0.030 0.000 1.041 39 V CA 1.978 64.221 62.300 -0.094 0.000 1.025 39 V CB -1.016 30.766 31.823 -0.069 0.000 0.656 39 V HN 0.425 nan 8.190 nan 0.000 0.451 40 M N 0.049 119.678 119.600 0.047 0.000 2.202 40 M HA -0.084 4.411 4.480 0.025 0.000 0.262 40 M C 2.383 178.657 176.300 -0.044 0.000 1.063 40 M CA 1.651 57.040 55.300 0.147 0.000 1.097 40 M CB -1.355 31.391 32.600 0.242 0.000 1.382 40 M HN 0.383 nan 8.290 nan 0.000 0.413 41 R N -0.338 120.075 120.500 -0.145 0.000 2.093 41 R HA 0.125 4.480 4.340 0.025 0.000 0.224 41 R C 2.201 178.406 176.300 -0.159 0.000 1.101 41 R CA 1.284 57.285 56.100 -0.165 0.000 0.979 41 R CB -0.856 29.355 30.300 -0.148 0.000 0.877 41 R HN 0.394 nan 8.270 nan 0.000 0.441 42 A N 0.878 123.608 122.820 -0.150 0.000 1.972 42 A HA -0.053 4.282 4.320 0.025 0.000 0.219 42 A C 2.015 179.436 177.584 -0.270 0.000 1.169 42 A CA 1.016 52.957 52.037 -0.161 0.000 0.635 42 A CB -0.321 18.610 19.000 -0.115 0.000 0.810 42 A HN 0.196 nan 8.150 nan 0.000 0.446 43 L N -1.186 119.777 121.223 -0.432 0.000 2.607 43 L HA 0.094 4.449 4.340 0.025 0.000 0.228 43 L C 0.158 176.487 176.870 -0.902 0.000 1.123 43 L CA 0.190 54.577 54.840 -0.756 0.000 0.890 43 L CB -0.103 41.247 42.059 -1.181 0.000 1.103 43 L HN 0.344 nan 8.230 nan 0.000 0.468 44 D N -0.799 119.288 120.400 -0.521 0.000 2.907 44 D HA -0.215 4.440 4.640 0.025 0.000 0.226 44 D C 0.546 176.710 176.300 -0.226 0.000 1.141 44 D CA 0.616 54.410 54.000 -0.345 0.000 0.779 44 D CB -0.837 39.796 40.800 -0.279 0.000 1.095 44 D HN 0.196 nan 8.370 nan 0.000 0.430 45 F N -0.609 119.313 119.950 -0.047 0.000 2.698 45 F HA 0.153 4.693 4.527 0.023 0.000 0.295 45 F C 1.403 177.201 175.800 -0.004 0.000 1.124 45 F CA 0.317 58.346 58.000 0.049 0.000 1.426 45 F CB 0.264 39.400 39.000 0.227 0.000 1.120 45 F HN 0.017 nan 8.300 nan 0.000 0.583 46 V N -3.987 115.966 119.914 0.065 0.000 3.102 46 V HA 0.535 4.670 4.120 0.025 0.000 0.312 46 V C -0.572 175.429 176.094 -0.154 0.000 1.135 46 V CA -1.626 60.648 62.300 -0.044 0.000 1.022 46 V CB 1.483 33.305 31.823 -0.002 0.000 1.056 46 V HN -0.026 nan 8.190 nan 0.000 0.436 47 Y N 0.351 120.634 120.300 -0.029 0.000 2.240 47 Y HA 0.331 4.895 4.550 0.023 0.000 0.341 47 Y C 1.979 177.892 175.900 0.021 0.000 1.326 47 Y CA 0.457 58.556 58.100 -0.002 0.000 1.569 47 Y CB 0.427 38.889 38.460 0.003 0.000 1.426 47 Y HN 0.781 nan 8.280 nan 0.000 0.587 48 E N 0.320 120.667 120.200 0.245 0.000 2.085 48 E HA -0.237 4.128 4.350 0.025 0.000 0.194 48 E C 1.408 178.177 176.600 0.281 0.000 0.994 48 E CA 1.528 58.054 56.400 0.211 0.000 0.801 48 E CB -0.180 29.615 29.700 0.158 0.000 0.743 48 E HN 0.710 nan 8.360 nan 0.000 0.453 49 D N -0.600 119.932 120.400 0.221 0.000 2.371 49 D HA -0.070 4.585 4.640 0.025 0.000 0.221 49 D C 1.259 177.715 176.300 0.261 0.000 0.986 49 D CA 1.030 55.145 54.000 0.192 0.000 0.899 49 D CB 0.178 41.039 40.800 0.101 0.000 0.902 49 D HN 0.301 nan 8.370 nan 0.000 0.530 50 G N 0.914 109.881 108.800 0.278 0.000 2.141 50 G HA2 -0.312 3.663 3.960 0.025 0.000 0.231 50 G HA3 -0.312 3.663 3.960 0.025 0.000 0.231 50 G C 0.211 175.183 174.900 0.120 0.000 0.984 50 G CA 0.068 45.288 45.100 0.200 0.000 0.660 50 G HN 0.610 nan 8.290 nan 0.000 0.525 51 R N 0.815 121.376 120.500 0.102 0.000 2.490 51 R HA 0.491 4.846 4.340 0.025 0.000 0.280 51 R C 1.198 177.412 176.300 -0.143 0.000 1.077 51 R CA 0.283 56.378 56.100 -0.010 0.000 1.065 51 R CB 0.174 30.475 30.300 0.002 0.000 1.003 51 R HN 0.401 nan 8.270 nan 0.000 0.470 52 G N 2.341 110.726 108.800 -0.691 0.000 2.414 52 G HA2 -0.086 3.890 3.960 0.025 0.000 0.236 52 G HA3 -0.086 3.890 3.960 0.025 0.000 0.236 52 G C -0.589 174.080 174.900 -0.384 0.000 1.293 52 G CA -0.253 44.059 45.100 -1.312 0.000 0.869 52 G HN 0.690 nan 8.290 nan 0.000 0.556 53 D N 1.630 121.945 120.400 -0.142 0.000 2.428 53 D HA 0.062 4.717 4.640 0.025 0.000 0.221 53 D C 0.898 177.270 176.300 0.120 0.000 1.123 53 D CA -0.694 53.353 54.000 0.078 0.000 0.869 53 D CB 0.547 41.306 40.800 -0.068 0.000 1.032 53 D HN 0.393 nan 8.370 nan 0.000 0.506 54 Y N 4.468 124.746 120.300 -0.038 0.000 2.181 54 Y HA -0.297 4.268 4.550 0.024 0.000 0.284 54 Y C 1.668 177.506 175.900 -0.103 0.000 1.179 54 Y CA 1.967 59.993 58.100 -0.124 0.000 1.179 54 Y CB 0.109 38.359 38.460 -0.349 0.000 0.973 54 Y HN 0.589 nan 8.280 nan 0.000 0.519 55 H N -0.821 118.448 119.070 0.332 0.000 2.512 55 H HA 0.032 4.603 4.556 0.025 0.000 0.279 55 H C 1.830 177.258 175.328 0.167 0.000 0.999 55 H CA 0.850 57.058 56.048 0.267 0.000 1.283 55 H CB 0.248 30.140 29.762 0.216 0.000 1.421 55 H HN 0.267 nan 8.280 nan 0.000 0.554 56 K N 0.711 121.251 120.400 0.233 0.000 2.365 56 K HA 0.036 4.371 4.320 0.025 0.000 0.199 56 K C 1.860 178.576 176.600 0.194 0.000 1.045 56 K CA 0.391 56.809 56.287 0.217 0.000 0.962 56 K CB 0.348 33.005 32.500 0.262 0.000 0.759 56 K HN 0.314 nan 8.250 nan 0.000 0.469 57 L N -1.829 119.447 121.223 0.088 0.000 2.653 57 L HA 0.071 4.426 4.340 0.025 0.000 0.230 57 L C 2.108 178.916 176.870 -0.103 0.000 1.055 57 L CA -0.025 54.792 54.840 -0.038 0.000 0.880 57 L CB -0.249 41.742 42.059 -0.114 0.000 1.195 57 L HN -0.052 nan 8.230 nan 0.000 0.492 58 Y N 1.737 121.889 120.300 -0.247 0.000 2.053 58 Y HA -0.365 4.199 4.550 0.024 0.000 0.277 58 Y C 2.233 178.072 175.900 -0.102 0.000 1.159 58 Y CA 2.278 60.226 58.100 -0.253 0.000 1.125 58 Y CB -0.028 38.260 38.460 -0.286 0.000 0.969 58 Y HN 0.183 nan 8.280 nan 0.000 0.492 59 D N -0.383 120.088 120.400 0.119 0.000 2.097 59 D HA -0.106 4.549 4.640 0.025 0.000 0.197 59 D C -0.340 175.915 176.300 -0.075 0.000 0.984 59 D CA 1.749 55.773 54.000 0.040 0.000 0.826 59 D CB -1.722 39.167 40.800 0.149 0.000 0.973 59 D HN 0.302 nan 8.370 nan 0.000 0.460 60 P HA -0.116 nan 4.420 nan 0.000 0.215 60 P C 1.818 179.011 177.300 -0.179 0.000 1.157 60 P CA 0.886 63.940 63.100 -0.078 0.000 0.874 60 P CB -0.049 31.640 31.700 -0.019 0.000 0.790 61 L N -0.897 120.147 121.223 -0.297 0.000 1.989 61 L HA -0.214 4.141 4.340 0.025 0.000 0.211 61 L C 2.269 178.864 176.870 -0.458 0.000 1.071 61 L CA 1.625 56.145 54.840 -0.533 0.000 0.749 61 L CB -1.018 40.502 42.059 -0.898 0.000 0.890 61 L HN 0.047 nan 8.230 nan 0.000 0.431 62 N N 0.110 118.590 118.700 -0.367 0.000 2.244 62 N HA -0.097 4.658 4.740 0.025 0.000 0.183 62 N C 1.918 177.361 175.510 -0.111 0.000 1.016 62 N CA 1.206 54.138 53.050 -0.196 0.000 0.866 62 N CB -0.052 38.240 38.487 -0.324 0.000 0.980 62 N HN 0.352 nan 8.380 nan 0.000 0.430 63 I N 1.029 121.534 120.570 -0.108 0.000 2.286 63 I HA -0.216 3.969 4.170 0.025 0.000 0.248 63 I C 2.021 178.106 176.117 -0.053 0.000 1.115 63 I CA 0.967 62.231 61.300 -0.059 0.000 1.392 63 I CB -0.091 37.883 38.000 -0.043 0.000 1.065 63 I HN 0.046 nan 8.210 nan 0.000 0.418 64 I N -0.455 120.065 120.570 -0.083 0.000 2.333 64 I HA -0.104 4.081 4.170 0.025 0.000 0.246 64 I C 0.645 176.734 176.117 -0.046 0.000 1.106 64 I CA 0.846 62.103 61.300 -0.072 0.000 1.411 64 I CB 0.117 38.044 38.000 -0.122 0.000 1.082 64 I HN 0.103 nan 8.210 nan 0.000 0.420 65 E N 1.094 121.275 120.200 -0.031 0.000 2.343 65 E HA 0.293 4.658 4.350 0.025 0.000 0.260 65 E C -1.226 175.422 176.600 0.080 0.000 0.908 65 E CA -0.493 55.928 56.400 0.035 0.000 0.814 65 E CB 1.244 30.989 29.700 0.074 0.000 1.302 65 E HN -0.024 nan 8.360 nan 0.000 0.408 66 L N 4.061 125.296 121.223 0.019 0.000 2.456 66 L HA 0.456 4.812 4.340 0.025 0.000 0.277 66 L C -1.059 175.793 176.870 -0.029 0.000 1.124 66 L CA 0.797 55.639 54.840 0.003 0.000 0.880 66 L CB 0.319 42.373 42.059 -0.009 0.000 1.192 66 L HN 0.444 nan 8.230 nan 0.000 0.463 67 D N 3.726 124.085 120.400 -0.068 0.000 2.861 67 D HA 0.082 4.737 4.640 0.025 0.000 0.216 67 D C 0.431 176.593 176.300 -0.229 0.000 1.323 67 D CA -0.302 53.568 54.000 -0.216 0.000 0.917 67 D CB 1.529 42.056 40.800 -0.456 0.000 1.582 67 D HN 0.709 nan 8.370 nan 0.000 0.576 68 K N 2.759 123.086 120.400 -0.122 0.000 2.281 68 K HA -0.109 4.227 4.320 0.025 0.000 0.203 68 K C 1.196 177.748 176.600 -0.080 0.000 1.046 68 K CA 0.750 57.008 56.287 -0.049 0.000 0.938 68 K CB 0.206 32.696 32.500 -0.015 0.000 0.737 68 K HN 0.241 nan 8.250 nan 0.000 0.458 69 R N 0.096 120.477 120.500 -0.199 0.000 2.152 69 R HA -0.083 4.272 4.340 0.025 0.000 0.232 69 R C 2.143 178.341 176.300 -0.170 0.000 1.117 69 R CA 1.301 57.283 56.100 -0.195 0.000 0.981 69 R CB -0.344 29.819 30.300 -0.228 0.000 0.870 69 R HN 0.439 nan 8.270 nan 0.000 0.451 70 H N 0.380 119.409 119.070 -0.068 0.000 2.319 70 H HA -0.153 4.418 4.556 0.025 0.000 0.299 70 H C 1.731 177.045 175.328 -0.023 0.000 1.092 70 H CA 1.787 57.772 56.048 -0.104 0.000 1.302 70 H CB -0.559 29.076 29.762 -0.211 0.000 1.373 70 H HN 0.295 nan 8.280 nan 0.000 0.497 71 D N 0.776 121.301 120.400 0.209 0.000 2.106 71 D HA -0.145 4.510 4.640 0.025 0.000 0.191 71 D C 2.255 178.685 176.300 0.216 0.000 0.997 71 D CA 1.941 56.132 54.000 0.318 0.000 0.834 71 D CB -0.165 40.863 40.800 0.381 0.000 0.956 71 D HN 0.081 nan 8.370 nan 0.000 0.448 72 V N 0.673 120.659 119.914 0.121 0.000 2.252 72 V HA -0.281 3.854 4.120 0.025 0.000 0.249 72 V C 2.288 178.420 176.094 0.063 0.000 1.056 72 V CA 2.103 64.448 62.300 0.075 0.000 1.022 72 V CB -0.875 30.964 31.823 0.027 0.000 0.641 72 V HN 0.308 nan 8.190 nan 0.000 0.445 73 N N 0.116 118.836 118.700 0.033 0.000 2.120 73 N HA -0.081 4.674 4.740 0.025 0.000 0.188 73 N C 1.822 177.347 175.510 0.025 0.000 1.024 73 N CA 1.293 54.344 53.050 0.002 0.000 0.852 73 N CB -0.453 38.011 38.487 -0.038 0.000 1.003 73 N HN 0.404 nan 8.380 nan 0.000 0.424 74 L N 1.366 122.623 121.223 0.056 0.000 2.017 74 L HA -0.146 4.209 4.340 0.025 0.000 0.208 74 L C 2.305 179.311 176.870 0.227 0.000 1.073 74 L CA 1.149 56.062 54.840 0.121 0.000 0.745 74 L CB -0.294 41.743 42.059 -0.037 0.000 0.894 74 L HN 0.115 nan 8.230 nan 0.000 0.432 75 E N 0.221 120.558 120.200 0.228 0.000 2.031 75 E HA -0.277 4.088 4.350 0.025 0.000 0.193 75 E C 2.041 178.710 176.600 0.115 0.000 0.994 75 E CA 1.248 57.752 56.400 0.174 0.000 0.800 75 E CB -0.240 29.540 29.700 0.133 0.000 0.752 75 E HN 0.400 nan 8.360 nan 0.000 0.447 76 K N 0.678 121.131 120.400 0.088 0.000 2.020 76 K HA -0.178 4.157 4.320 0.025 0.000 0.212 76 K C 2.224 178.872 176.600 0.080 0.000 1.050 76 K CA 2.024 58.347 56.287 0.061 0.000 0.929 76 K CB -0.179 32.340 32.500 0.031 0.000 0.714 76 K HN 0.124 nan 8.250 nan 0.000 0.443 77 c N 0.341 119.007 118.600 0.111 0.000 2.467 77 c HA 0.092 4.677 4.570 0.025 0.000 0.279 77 c C 2.500 176.774 174.090 0.306 0.000 1.347 77 c CA 0.057 56.484 56.329 0.164 0.000 1.748 77 c CB -0.641 41.901 42.510 0.053 0.000 1.977 77 c HN 0.499 nan 8.230 nan 0.000 0.501 78 I N 1.607 122.347 120.570 0.282 0.000 2.286 78 I HA -0.119 4.066 4.170 0.025 0.000 0.248 78 I C 2.731 178.895 176.117 0.077 0.000 1.115 78 I CA 1.715 63.085 61.300 0.117 0.000 1.392 78 I CB -0.902 37.129 38.000 0.051 0.000 1.065 78 I HN 0.442 nan 8.210 nan 0.000 0.418 79 G N 0.829 109.676 108.800 0.079 0.000 2.491 79 G HA2 -0.263 3.712 3.960 0.025 0.000 0.218 79 G HA3 -0.263 3.712 3.960 0.025 0.000 0.218 79 G C 1.485 176.417 174.900 0.053 0.000 1.180 79 G CA 0.923 46.054 45.100 0.050 0.000 0.774 79 G HN 0.468 nan 8.290 nan 0.000 0.562 80 E N -0.094 120.148 120.200 0.071 0.000 2.072 80 E HA -0.145 4.220 4.350 0.025 0.000 0.191 80 E C 2.700 179.347 176.600 0.079 0.000 0.985 80 E CA 1.248 57.688 56.400 0.065 0.000 0.801 80 E CB -0.428 29.308 29.700 0.061 0.000 0.750 80 E HN 0.621 nan 8.360 nan 0.000 0.452 81 C N -0.060 119.308 119.300 0.114 0.000 2.437 81 C HA 0.072 4.547 4.460 0.025 0.000 0.283 81 C C 2.421 177.455 174.990 0.073 0.000 1.424 81 C CA -0.219 58.872 59.018 0.121 0.000 1.782 81 C CB -0.815 27.029 27.740 0.173 0.000 1.833 81 C HN 0.098 nan 8.230 nan 0.000 0.532 82 V N 0.973 120.917 119.914 0.049 0.000 2.788 82 V HA -0.078 4.057 4.120 0.025 0.000 0.251 82 V C 2.489 178.599 176.094 0.028 0.000 1.068 82 V CA 1.680 63.996 62.300 0.027 0.000 1.090 82 V CB -0.573 31.256 31.823 0.010 0.000 0.710 82 V HN 0.654 nan 8.190 nan 0.000 0.467 83 Q N 0.229 120.049 119.800 0.033 0.000 2.280 83 Q HA 0.184 4.539 4.340 0.025 0.000 0.202 83 Q C 0.204 176.223 176.000 0.033 0.000 0.903 83 Q CA 0.053 55.872 55.803 0.027 0.000 0.948 83 Q CB 0.703 29.456 28.738 0.024 0.000 1.058 83 Q HN 0.651 nan 8.270 nan 0.000 0.493 84 V N -3.063 116.878 119.914 0.044 0.000 3.019 84 V HA 0.665 4.800 4.120 0.025 0.000 0.317 84 V C -2.844 173.281 176.094 0.051 0.000 1.094 84 V CA -3.020 59.309 62.300 0.048 0.000 1.000 84 V CB 1.422 33.280 31.823 0.059 0.000 1.060 84 V HN -0.154 nan 8.190 nan 0.000 0.443 85 P HA 0.227 nan 4.420 nan 0.000 0.272 85 P C 0.730 178.067 177.300 0.062 0.000 1.230 85 P CA 0.034 63.162 63.100 0.047 0.000 0.788 85 P CB 0.609 32.333 31.700 0.040 0.000 0.949 86 T N -0.908 113.677 114.554 0.052 0.000 3.113 86 T HA -0.069 4.296 4.350 0.025 0.000 0.263 86 T C 1.411 176.143 174.700 0.053 0.000 1.143 86 T CA 1.594 63.732 62.100 0.064 0.000 1.090 86 T CB -0.700 68.196 68.868 0.047 0.000 0.922 86 T HN 0.469 nan 8.240 nan 0.000 0.521 87 S N -0.787 114.937 115.700 0.041 0.000 2.503 87 S HA 0.202 4.688 4.470 0.025 0.000 0.217 87 S C 1.696 176.351 174.600 0.092 0.000 0.999 87 S CA 0.188 58.401 58.200 0.023 0.000 0.914 87 S CB -0.062 63.146 63.200 0.013 0.000 0.782 87 S HN 0.639 nan 8.310 nan 0.000 0.520 88 E N 0.580 120.851 120.200 0.119 0.000 2.489 88 E HA 0.221 4.586 4.350 0.025 0.000 0.204 88 E C 2.034 178.757 176.600 0.205 0.000 1.006 88 E CA -0.291 56.206 56.400 0.162 0.000 0.936 88 E CB 0.183 29.951 29.700 0.113 0.000 1.002 88 E HN 0.532 nan 8.360 nan 0.000 0.488 89 R N 0.285 120.908 120.500 0.205 0.000 2.055 89 R HA 0.004 4.359 4.340 0.025 0.000 0.226 89 R C 2.186 178.651 176.300 0.275 0.000 1.135 89 R CA 1.298 57.521 56.100 0.204 0.000 0.959 89 R CB -0.207 30.195 30.300 0.171 0.000 0.854 89 R HN 0.113 nan 8.270 nan 0.000 0.431 90 A N 0.317 123.330 122.820 0.322 0.000 1.948 90 A HA -0.262 4.074 4.320 0.025 0.000 0.220 90 A C 2.056 179.889 177.584 0.415 0.000 1.177 90 A CA 1.873 54.109 52.037 0.330 0.000 0.636 90 A CB -1.018 18.114 19.000 0.219 0.000 0.815 90 A HN 0.681 nan 8.150 nan 0.000 0.449 91 H N -1.221 117.997 119.070 0.247 0.000 2.428 91 H HA -0.019 4.546 4.556 0.015 0.000 0.296 91 H C 1.913 177.410 175.328 0.281 0.000 1.062 91 H CA 1.104 57.293 56.048 0.234 0.000 1.350 91 H CB 0.244 30.107 29.762 0.168 0.000 1.403 91 H HN 0.274 nan 8.280 nan 0.000 0.533 92 V N 0.687 120.757 119.914 0.258 0.000 2.379 92 V HA -0.218 3.917 4.120 0.025 0.000 0.245 92 V C 2.191 178.403 176.094 0.196 0.000 1.044 92 V CA 1.572 63.956 62.300 0.140 0.000 1.036 92 V CB -0.744 31.145 31.823 0.111 0.000 0.664 92 V HN 0.377 nan 8.190 nan 0.000 0.453 93 F N 0.401 120.418 119.950 0.112 0.000 2.095 93 F HA -0.249 4.291 4.527 0.022 0.000 0.298 93 F C 2.299 178.125 175.800 0.043 0.000 1.104 93 F CA 1.846 59.882 58.000 0.061 0.000 1.232 93 F CB -0.708 38.340 39.000 0.081 0.000 0.987 93 F HN 0.270 nan 8.300 nan 0.000 0.475 94 Y N 1.419 121.704 120.300 -0.025 0.000 2.030 94 Y HA -0.293 4.271 4.550 0.025 0.000 0.274 94 Y C 2.520 178.367 175.900 -0.088 0.000 1.153 94 Y CA 2.611 60.678 58.100 -0.055 0.000 1.115 94 Y CB -0.789 37.841 38.460 0.283 0.000 0.969 94 Y HN 0.022 nan 8.280 nan 0.000 0.488 95 K N -0.661 119.786 120.400 0.078 0.000 2.044 95 K HA -0.293 4.043 4.320 0.025 0.000 0.210 95 K C 2.447 178.950 176.600 -0.162 0.000 1.049 95 K CA 1.659 57.906 56.287 -0.066 0.000 0.927 95 K CB -0.905 31.581 32.500 -0.023 0.000 0.713 95 K HN 0.527 nan 8.250 nan 0.000 0.443 96 c N 1.175 119.683 118.600 -0.153 0.000 2.429 96 c HA -0.047 4.538 4.570 0.025 0.000 0.277 96 c C 2.471 176.405 174.090 -0.260 0.000 1.262 96 c CA 0.459 56.693 56.329 -0.158 0.000 1.733 96 c CB -0.936 41.520 42.510 -0.090 0.000 2.010 96 c HN 0.405 nan 8.230 nan 0.000 0.483 97 L N 0.203 121.150 121.223 -0.460 0.000 2.046 97 L HA -0.113 4.242 4.340 0.025 0.000 0.208 97 L C 2.608 179.248 176.870 -0.383 0.000 1.077 97 L CA 1.484 55.977 54.840 -0.578 0.000 0.747 97 L CB -0.490 40.871 42.059 -1.162 0.000 0.896 97 L HN 0.392 nan 8.230 nan 0.000 0.432 98 L N -0.535 120.478 121.223 -0.349 0.000 2.141 98 L HA -0.204 4.151 4.340 0.025 0.000 0.209 98 L C 2.494 179.264 176.870 -0.166 0.000 1.094 98 L CA 1.258 55.959 54.840 -0.232 0.000 0.763 98 L CB -0.347 41.548 42.059 -0.273 0.000 0.908 98 L HN 0.170 nan 8.230 nan 0.000 0.437 99 K N -0.213 120.094 120.400 -0.154 0.000 2.148 99 K HA -0.047 4.288 4.320 0.025 0.000 0.204 99 K C 1.265 177.806 176.600 -0.099 0.000 1.050 99 K CA 0.801 57.025 56.287 -0.106 0.000 0.942 99 K CB -0.115 32.333 32.500 -0.087 0.000 0.724 99 K HN 0.387 nan 8.250 nan 0.000 0.446 100 S N 0.258 115.885 115.700 -0.122 0.000 2.617 100 S HA -0.009 4.476 4.470 0.025 0.000 0.259 100 S C 1.446 175.992 174.600 -0.090 0.000 1.301 100 S CA -0.056 58.083 58.200 -0.101 0.000 0.984 100 S CB 1.071 64.202 63.200 -0.115 0.000 0.954 100 S HN 0.305 nan 8.310 nan 0.000 0.572 101 T N -2.603 111.904 114.554 -0.077 0.000 3.007 101 T HA -0.059 4.306 4.350 0.025 0.000 0.270 101 T C 1.449 176.118 174.700 -0.052 0.000 1.107 101 T CA 1.418 63.475 62.100 -0.072 0.000 1.118 101 T CB -1.232 67.587 68.868 -0.083 0.000 0.889 101 T HN 0.636 nan 8.240 nan 0.000 0.506 102 T N 1.196 115.728 114.554 -0.036 0.000 3.072 102 T HA 0.168 4.533 4.350 0.025 0.000 0.266 102 T C 2.186 176.865 174.700 -0.034 0.000 1.127 102 T CA 0.678 62.804 62.100 0.043 0.000 1.107 102 T CB -0.703 68.198 68.868 0.057 0.000 0.910 102 T HN 0.632 nan 8.240 nan 0.000 0.513 103 G N 2.031 110.781 108.800 -0.084 0.000 2.476 103 G HA2 -0.307 3.668 3.960 0.025 0.000 0.218 103 G HA3 -0.307 3.668 3.960 0.025 0.000 0.218 103 G C 1.506 176.332 174.900 -0.123 0.000 1.164 103 G CA 0.909 45.948 45.100 -0.102 0.000 0.768 103 G HN 0.447 nan 8.290 nan 0.000 0.560 104 R N -0.276 120.160 120.500 -0.107 0.000 2.094 104 R HA -0.117 4.238 4.340 0.025 0.000 0.239 104 R C 2.483 178.672 176.300 -0.184 0.000 1.137 104 R CA 2.173 58.193 56.100 -0.133 0.000 0.943 104 R CB -0.637 29.610 30.300 -0.087 0.000 0.850 104 R HN 0.353 nan 8.270 nan 0.000 0.433 105 T N 0.539 115.013 114.554 -0.134 0.000 2.978 105 T HA -0.057 4.308 4.350 0.025 0.000 0.262 105 T C 1.212 175.787 174.700 -0.209 0.000 1.063 105 T CA 0.820 62.805 62.100 -0.193 0.000 1.140 105 T CB -0.283 68.498 68.868 -0.146 0.000 0.886 105 T HN 0.259 nan 8.240 nan 0.000 0.470 106 F N 2.810 122.568 119.950 -0.320 0.000 2.095 106 F HA -0.107 4.434 4.527 0.023 0.000 0.298 106 F C 1.994 177.618 175.800 -0.294 0.000 1.104 106 F CA 1.294 59.095 58.000 -0.332 0.000 1.232 106 F CB -0.336 38.446 39.000 -0.363 0.000 0.987 106 F HN -0.019 nan 8.300 nan 0.000 0.475 107 K N 0.263 120.296 120.400 -0.611 0.000 2.113 107 K HA -0.224 4.111 4.320 0.025 0.000 0.208 107 K C 2.057 178.429 176.600 -0.381 0.000 1.047 107 K CA 2.064 57.849 56.287 -0.837 0.000 0.928 107 K CB -0.226 31.756 32.500 -0.863 0.000 0.716 107 K HN 0.338 nan 8.250 nan 0.000 0.446 108 K N 0.416 120.588 120.400 -0.382 0.000 2.025 108 K HA -0.077 4.258 4.320 0.025 0.000 0.207 108 K C 2.125 178.642 176.600 -0.138 0.000 1.049 108 K CA 1.124 57.168 56.287 -0.406 0.000 0.933 108 K CB -0.138 31.825 32.500 -0.895 0.000 0.714 108 K HN -0.079 nan 8.250 nan 0.000 0.438 109 V N 1.246 121.058 119.914 -0.170 0.000 2.343 109 V HA -0.243 3.892 4.120 0.025 0.000 0.247 109 V C 1.996 178.143 176.094 0.090 0.000 1.051 109 V CA 1.622 63.885 62.300 -0.062 0.000 1.036 109 V CB -0.490 31.277 31.823 -0.093 0.000 0.654 109 V HN 0.194 nan 8.190 nan 0.000 0.451 110 F N 1.550 121.407 119.950 -0.155 0.000 2.046 110 F HA -0.203 4.338 4.527 0.024 0.000 0.297 110 F C 2.253 178.141 175.800 0.146 0.000 1.123 110 F CA 2.156 60.182 58.000 0.043 0.000 1.199 110 F CB -0.561 38.277 39.000 -0.269 0.000 0.972 110 F HN 0.218 nan 8.300 nan 0.000 0.474 111 D N 0.476 121.188 120.400 0.521 0.000 2.133 111 D HA -0.233 4.422 4.640 0.025 0.000 0.192 111 D C 2.477 179.025 176.300 0.413 0.000 1.001 111 D CA 1.797 56.099 54.000 0.504 0.000 0.844 111 D CB -0.715 40.453 40.800 0.614 0.000 0.944 111 D HN 0.316 nan 8.370 nan 0.000 0.447 112 L N -0.337 121.008 121.223 0.203 0.000 2.046 112 L HA -0.181 4.175 4.340 0.025 0.000 0.208 112 L C 2.364 179.216 176.870 -0.030 0.000 1.077 112 L CA 0.891 55.667 54.840 -0.107 0.000 0.747 112 L CB -0.273 41.622 42.059 -0.273 0.000 0.896 112 L HN 0.070 nan 8.230 nan 0.000 0.432 113 M N -0.180 119.415 119.600 -0.008 0.000 2.229 113 M HA -0.184 4.312 4.480 0.025 0.000 0.264 113 M C 2.062 178.278 176.300 -0.139 0.000 1.063 113 M CA 1.624 56.868 55.300 -0.093 0.000 1.114 113 M CB -0.342 32.165 32.600 -0.155 0.000 1.387 113 M HN 0.191 nan 8.290 nan 0.000 0.420 114 E N -0.064 120.075 120.200 -0.101 0.000 2.051 114 E HA -0.200 4.165 4.350 0.025 0.000 0.192 114 E C 1.855 178.402 176.600 -0.088 0.000 0.991 114 E CA 1.649 57.995 56.400 -0.090 0.000 0.799 114 E CB -0.243 29.470 29.700 0.021 0.000 0.748 114 E HN 0.605 nan 8.360 nan 0.000 0.449 115 L N 0.274 121.466 121.223 -0.051 0.000 2.156 115 L HA -0.104 4.251 4.340 0.025 0.000 0.208 115 L C 2.579 179.438 176.870 -0.020 0.000 1.095 115 L CA 0.937 55.734 54.840 -0.072 0.000 0.770 115 L CB -0.382 41.705 42.059 0.047 0.000 0.914 115 L HN 0.099 nan 8.230 nan 0.000 0.439 116 K N 0.637 121.026 120.400 -0.018 0.000 2.032 116 K HA -0.194 4.141 4.320 0.025 0.000 0.209 116 K C 2.107 178.684 176.600 -0.039 0.000 1.048 116 K CA 1.474 57.741 56.287 -0.032 0.000 0.927 116 K CB -0.072 32.396 32.500 -0.053 0.000 0.712 116 K HN 0.252 nan 8.250 nan 0.000 0.441 117 K N 0.076 120.437 120.400 -0.065 0.000 2.211 117 K HA -0.051 4.284 4.320 0.025 0.000 0.203 117 K C 1.967 178.546 176.600 -0.035 0.000 1.050 117 K CA 1.008 57.255 56.287 -0.066 0.000 0.945 117 K CB 0.039 32.474 32.500 -0.107 0.000 0.732 117 K HN 0.126 nan 8.250 nan 0.000 0.451 118 A N 0.487 123.291 122.820 -0.026 0.000 2.169 118 A HA 0.143 4.478 4.320 0.025 0.000 0.212 118 A C 1.417 179.015 177.584 0.023 0.000 1.153 118 A CA 0.939 52.983 52.037 0.011 0.000 0.756 118 A CB -0.222 18.795 19.000 0.027 0.000 0.813 118 A HN 0.394 nan 8.150 nan 0.000 0.471 119 G N -0.755 108.051 108.800 0.010 0.000 2.137 119 G HA2 -0.223 3.752 3.960 0.025 0.000 0.237 119 G HA3 -0.223 3.752 3.960 0.025 0.000 0.237 119 G C 0.727 175.646 174.900 0.031 0.000 1.002 119 G CA 0.571 45.683 45.100 0.019 0.000 0.702 119 G HN 0.329 nan 8.290 nan 0.000 0.515 120 K N -0.805 119.614 120.400 0.032 0.000 2.356 120 K HA 0.468 4.803 4.320 0.025 0.000 0.195 120 K C 0.799 177.428 176.600 0.049 0.000 1.037 120 K CA 0.483 56.798 56.287 0.046 0.000 1.014 120 K CB 0.848 33.369 32.500 0.035 0.000 0.815 120 K HN 0.630 nan 8.250 nan 0.000 0.507 121 V N 2.067 122.009 119.914 0.046 0.000 3.087 121 V HA 0.342 4.477 4.120 0.025 0.000 0.306 121 V C -2.614 173.488 176.094 0.013 0.000 1.187 121 V CA -2.263 60.066 62.300 0.048 0.000 0.999 121 V CB 2.715 34.611 31.823 0.122 0.000 1.049 121 V HN -0.050 nan 8.190 nan 0.000 0.431 122 P HA 0.238 nan 4.420 nan 0.000 0.274 122 P C -0.066 177.240 177.300 0.009 0.000 1.246 122 P CA -0.145 62.974 63.100 0.032 0.000 0.795 122 P CB 0.711 32.472 31.700 0.103 0.000 1.006 123 Q N 0.461 120.315 119.800 0.090 0.000 2.226 123 Q HA -0.154 4.201 4.340 0.025 0.000 0.204 123 Q C 1.614 177.657 176.000 0.072 0.000 0.975 123 Q CA 1.610 57.450 55.803 0.061 0.000 0.866 123 Q CB -0.639 28.137 28.738 0.063 0.000 0.915 123 Q HN 0.687 nan 8.270 nan 0.000 0.440 124 H N -1.037 118.016 119.070 -0.029 0.000 2.529 124 H HA 0.204 4.776 4.556 0.025 0.000 0.277 124 H C 0.090 175.391 175.328 -0.045 0.000 1.004 124 H CA -0.409 55.620 56.048 -0.031 0.000 1.167 124 H CB -0.117 29.634 29.762 -0.019 0.000 1.445 124 H HN -0.014 nan 8.280 nan 0.000 0.554 125 Q N 2.462 121.986 119.800 -0.459 0.000 2.398 125 Q HA -0.015 4.340 4.340 0.025 0.000 0.329 125 Q C -0.315 175.508 176.000 -0.295 0.000 1.079 125 Q CA 0.429 55.989 55.803 -0.404 0.000 1.041 125 Q CB 0.426 28.989 28.738 -0.292 0.000 1.084 125 Q HN 0.465 nan 8.270 nan 0.000 0.386 126 R N 2.957 123.313 120.500 -0.240 0.000 2.691 126 R HA 0.229 4.584 4.340 0.025 0.000 0.259 126 R C -0.780 175.417 176.300 -0.172 0.000 1.048 126 R CA -0.923 55.084 56.100 -0.156 0.000 1.086 126 R CB 0.683 30.941 30.300 -0.070 0.000 1.166 126 R HN 0.657 nan 8.270 nan 0.000 0.526 127 Y N 2.195 122.378 120.300 -0.196 0.000 2.568 127 Y HA 0.021 4.587 4.550 0.025 0.000 0.338 127 Y C 0.087 176.000 175.900 0.020 0.000 1.245 127 Y CA 0.079 58.108 58.100 -0.118 0.000 1.667 127 Y CB -0.380 38.032 38.460 -0.081 0.000 1.568 127 Y HN 0.517 nan 8.280 nan 0.000 0.471 128 T N -0.785 113.709 114.554 -0.099 0.000 2.923 128 T HA 0.613 4.978 4.350 0.025 0.000 0.281 128 T C 1.380 176.029 174.700 -0.085 0.000 0.995 128 T CA -0.379 61.697 62.100 -0.041 0.000 0.985 128 T CB 1.507 70.367 68.868 -0.013 0.000 1.114 128 T HN 0.423 nan 8.240 nan 0.000 0.548 129 A N -0.036 122.761 122.820 -0.038 0.000 1.908 129 A HA -0.113 4.222 4.320 0.025 0.000 0.218 129 A C 2.254 179.803 177.584 -0.059 0.000 1.181 129 A CA 2.065 54.075 52.037 -0.044 0.000 0.627 129 A CB -1.256 17.735 19.000 -0.016 0.000 0.818 129 A HN 1.034 nan 8.150 nan 0.000 0.445 130 E N -1.323 118.856 120.200 -0.035 0.000 2.085 130 E HA -0.236 4.130 4.350 0.025 0.000 0.194 130 E C 1.807 178.371 176.600 -0.059 0.000 0.994 130 E CA 1.520 57.900 56.400 -0.034 0.000 0.801 130 E CB -0.290 29.406 29.700 -0.007 0.000 0.743 130 E HN 0.599 nan 8.360 nan 0.000 0.453 131 F N 0.970 120.807 119.950 -0.188 0.000 2.134 131 F HA -0.192 4.349 4.527 0.024 0.000 0.299 131 F C 2.051 177.696 175.800 -0.259 0.000 1.097 131 F CA 1.194 59.054 58.000 -0.233 0.000 1.264 131 F CB -0.319 38.491 39.000 -0.317 0.000 1.001 131 F HN -0.118 nan 8.300 nan 0.000 0.479 132 V N 0.276 119.974 119.914 -0.361 0.000 2.287 132 V HA -0.349 3.786 4.120 0.025 0.000 0.248 132 V C 2.396 178.328 176.094 -0.270 0.000 1.053 132 V CA 2.256 64.353 62.300 -0.338 0.000 1.027 132 V CB -0.870 30.843 31.823 -0.183 0.000 0.646 132 V HN 0.367 nan 8.190 nan 0.000 0.447 133 Q N -0.016 119.667 119.800 -0.195 0.000 2.124 133 Q HA -0.134 4.221 4.340 0.025 0.000 0.202 133 Q C 1.938 177.838 176.000 -0.166 0.000 0.977 133 Q CA 1.833 57.553 55.803 -0.137 0.000 0.850 133 Q CB -0.459 28.226 28.738 -0.089 0.000 0.901 133 Q HN 0.660 nan 8.270 nan 0.000 0.429 134 I N -0.337 120.087 120.570 -0.242 0.000 2.208 134 I HA -0.289 3.896 4.170 0.025 0.000 0.245 134 I C 2.138 178.093 176.117 -0.270 0.000 1.097 134 I CA 1.269 62.426 61.300 -0.239 0.000 1.363 134 I CB -0.228 37.606 38.000 -0.277 0.000 1.051 134 I HN 0.355 nan 8.210 nan 0.000 0.413 135 M N 0.846 120.160 119.600 -0.476 0.000 2.200 135 M HA -0.134 4.361 4.480 0.025 0.000 0.265 135 M C 2.048 178.299 176.300 -0.081 0.000 1.066 135 M CA 1.806 56.909 55.300 -0.327 0.000 1.127 135 M CB -0.351 31.975 32.600 -0.457 0.000 1.379 135 M HN -0.089 nan 8.290 nan 0.000 0.420 136 K N -0.015 120.324 120.400 -0.101 0.000 2.057 136 K HA -0.164 4.171 4.320 0.025 0.000 0.207 136 K C 1.506 178.098 176.600 -0.013 0.000 1.049 136 K CA 1.617 57.882 56.287 -0.038 0.000 0.931 136 K CB -0.287 32.184 32.500 -0.047 0.000 0.714 136 K HN 0.382 nan 8.250 nan 0.000 0.440 137 D N -0.295 120.093 120.400 -0.019 0.000 2.149 137 D HA -0.149 4.507 4.640 0.025 0.000 0.201 137 D C 1.671 177.978 176.300 0.012 0.000 0.972 137 D CA 0.864 54.858 54.000 -0.009 0.000 0.835 137 D CB -0.288 40.504 40.800 -0.015 0.000 0.966 137 D HN 0.183 nan 8.370 nan 0.000 0.476 138 Y N 1.849 122.104 120.300 -0.076 0.000 2.097 138 Y HA -0.236 4.329 4.550 0.024 0.000 0.282 138 Y C 1.831 177.709 175.900 -0.038 0.000 1.152 138 Y CA 1.751 59.818 58.100 -0.055 0.000 1.136 138 Y CB 0.018 38.439 38.460 -0.066 0.000 0.975 138 Y HN -0.160 nan 8.280 nan 0.000 0.498 139 D N 0.005 120.475 120.400 0.117 0.000 2.144 139 D HA -0.190 4.465 4.640 0.025 0.000 0.199 139 D C 2.057 178.335 176.300 -0.035 0.000 0.984 139 D CA 1.345 55.372 54.000 0.045 0.000 0.834 139 D CB -0.306 40.531 40.800 0.061 0.000 0.955 139 D HN 0.357 nan 8.370 nan 0.000 0.465 140 K N 0.613 120.992 120.400 -0.036 0.000 2.148 140 K HA -0.041 4.294 4.320 0.025 0.000 0.204 140 K C 1.821 178.378 176.600 -0.071 0.000 1.050 140 K CA 1.006 57.266 56.287 -0.044 0.000 0.942 140 K CB 0.019 32.499 32.500 -0.033 0.000 0.724 140 K HN -0.002 nan 8.250 nan 0.000 0.446 141 A N 0.886 123.639 122.820 -0.112 0.000 2.121 141 A HA -0.029 4.306 4.320 0.025 0.000 0.218 141 A C 1.667 179.164 177.584 -0.144 0.000 1.154 141 A CA 0.827 52.781 52.037 -0.138 0.000 0.679 141 A CB -0.199 18.686 19.000 -0.190 0.000 0.795 141 A HN 0.323 nan 8.150 nan 0.000 0.458 142 L N -1.373 119.763 121.223 -0.145 0.000 2.700 142 L HA 0.170 4.525 4.340 0.025 0.000 0.234 142 L C 0.700 177.531 176.870 -0.066 0.000 1.156 142 L CA 0.038 54.812 54.840 -0.110 0.000 0.946 142 L CB -0.133 41.861 42.059 -0.108 0.000 1.216 142 L HN 0.430 nan 8.230 nan 0.000 0.493 143 N N -1.154 117.511 118.700 -0.058 0.000 2.882 143 N HA -0.162 4.593 4.740 0.025 0.000 0.249 143 N C -0.571 174.921 175.510 -0.030 0.000 1.079 143 N CA 0.565 53.591 53.050 -0.040 0.000 0.800 143 N CB -1.399 37.066 38.487 -0.037 0.000 1.124 143 N HN 0.306 nan 8.380 nan 0.000 0.557 144 c N 0.000 118.583 118.600 -0.028 0.000 2.653 144 c HA 0.000 4.585 4.570 0.025 0.000 0.325 144 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 144 c CB 0.000 42.505 42.510 -0.009 0.000 2.134 144 c HN 0.000 nan 8.230 nan 0.000 0.568