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 2z7a_1_A DATA FIRST_RESID 4 DATA SEQUENCE TTQSPALIAS QSSWRCVQAH DREGWLALMA DDVVIEDPIG KSVTNPDGSG DATA SEQUENCE IKGKEAVGAF FDTHIAANRL TVTCEETFPS SSPDEIAHIL VLHSEFDGGF DATA SEQUENCE TSEVRGVFTY RVNKAGLITN MRGYWNLDMM TFG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.696 174.700 -0.007 0.000 1.109 4 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 4 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 5 T N 2.850 117.399 114.554 -0.007 0.000 2.780 5 T HA 0.412 4.786 4.350 0.040 0.000 0.294 5 T C 0.315 175.009 174.700 -0.010 0.000 0.949 5 T CA -0.601 61.494 62.100 -0.009 0.000 1.074 5 T CB 1.267 70.130 68.868 -0.008 0.000 0.910 5 T HN 0.413 nan 8.240 nan 0.000 0.501 6 Q N 1.575 121.366 119.800 -0.014 0.000 2.260 6 Q HA 0.452 4.816 4.340 0.040 0.000 0.238 6 Q C 0.564 176.554 176.000 -0.018 0.000 0.948 6 Q CA -0.794 54.999 55.803 -0.017 0.000 0.895 6 Q CB 0.941 29.663 28.738 -0.026 0.000 1.218 6 Q HN 0.833 nan 8.270 nan 0.000 0.470 7 S N 0.683 116.374 115.700 -0.015 0.000 2.600 7 S HA 0.113 4.607 4.470 0.040 0.000 0.265 7 S C -1.989 172.599 174.600 -0.020 0.000 1.325 7 S CA -1.105 57.088 58.200 -0.012 0.000 1.002 7 S CB 0.574 63.772 63.200 -0.003 0.000 0.921 7 S HN 0.369 nan 8.310 nan 0.000 0.554 8 P HA -0.072 nan 4.420 nan 0.000 0.215 8 P C 1.574 178.861 177.300 -0.022 0.000 1.153 8 P CA 1.941 65.030 63.100 -0.018 0.000 0.853 8 P CB -0.239 31.457 31.700 -0.006 0.000 0.788 9 A N -0.903 121.915 122.820 -0.003 0.000 1.930 9 A HA -0.164 4.180 4.320 0.040 0.000 0.217 9 A C 2.130 179.686 177.584 -0.046 0.000 1.175 9 A CA 1.420 53.462 52.037 0.009 0.000 0.627 9 A CB -1.590 17.441 19.000 0.051 0.000 0.815 9 A HN 0.171 nan 8.150 nan 0.000 0.443 10 L N -0.154 121.042 121.223 -0.045 0.000 2.072 10 L HA -0.017 4.347 4.340 0.040 0.000 0.205 10 L C 2.188 178.953 176.870 -0.174 0.000 1.079 10 L CA 1.510 56.305 54.840 -0.076 0.000 0.752 10 L CB -0.392 41.652 42.059 -0.024 0.000 0.906 10 L HN 0.413 nan 8.230 nan 0.000 0.436 11 I N -0.155 120.338 120.570 -0.128 0.000 2.163 11 I HA -0.350 3.844 4.170 0.040 0.000 0.243 11 I C 2.605 178.607 176.117 -0.192 0.000 1.085 11 I CA 1.391 62.608 61.300 -0.139 0.000 1.347 11 I CB -0.684 37.267 38.000 -0.082 0.000 1.044 11 I HN 0.386 nan 8.210 nan 0.000 0.408 12 A N 0.625 123.347 122.820 -0.164 0.000 1.902 12 A HA -0.227 4.117 4.320 0.040 0.000 0.217 12 A C 2.499 179.904 177.584 -0.299 0.000 1.181 12 A CA 2.307 54.254 52.037 -0.151 0.000 0.623 12 A CB -0.850 18.115 19.000 -0.058 0.000 0.818 12 A HN 0.540 nan 8.150 nan 0.000 0.443 13 S N -0.576 114.806 115.700 -0.529 0.000 2.387 13 S HA -0.187 4.307 4.470 0.040 0.000 0.226 13 S C 1.939 175.549 174.600 -1.650 0.000 1.026 13 S CA 1.198 58.736 58.200 -1.104 0.000 0.972 13 S CB -0.527 61.766 63.200 -1.511 0.000 0.814 13 S HN 0.669 nan 8.310 nan 0.000 0.477 14 Q N 1.102 120.138 119.800 -1.274 0.000 2.119 14 Q HA -0.002 4.362 4.340 0.040 0.000 0.201 14 Q C 2.395 178.090 176.000 -0.508 0.000 0.972 14 Q CA 1.569 56.717 55.803 -1.093 0.000 0.847 14 Q CB -0.311 28.113 28.738 -0.523 0.000 0.903 14 Q HN 0.590 nan 8.270 nan 0.000 0.433 15 S N 0.764 116.269 115.700 -0.326 0.000 2.383 15 S HA -0.146 4.348 4.470 0.040 0.000 0.227 15 S C 2.175 176.781 174.600 0.010 0.000 1.026 15 S CA 1.317 59.454 58.200 -0.106 0.000 0.981 15 S CB -0.200 62.957 63.200 -0.071 0.000 0.818 15 S HN 0.535 nan 8.310 nan 0.000 0.472 16 S N 0.809 116.494 115.700 -0.025 0.000 2.368 16 S HA -0.102 4.392 4.470 0.040 0.000 0.224 16 S C 1.653 176.484 174.600 0.385 0.000 1.029 16 S CA 0.801 59.206 58.200 0.341 0.000 0.988 16 S CB -0.695 62.770 63.200 0.442 0.000 0.838 16 S HN 0.643 nan 8.310 nan 0.000 0.462 17 W N 2.102 123.485 121.300 0.139 0.000 2.338 17 W HA 0.097 4.778 4.660 0.035 0.000 0.304 17 W C 2.812 179.343 176.519 0.020 0.000 1.212 17 W CA 0.577 57.942 57.345 0.034 0.000 1.264 17 W CB -1.318 28.113 29.460 -0.049 0.000 1.142 17 W HN 0.393 nan 8.180 nan 0.000 0.512 18 R N 0.000 120.642 120.500 0.237 0.000 2.083 18 R HA -0.164 4.200 4.340 0.040 0.000 0.237 18 R C 2.335 178.717 176.300 0.136 0.000 1.137 18 R CA 2.451 58.638 56.100 0.144 0.000 0.951 18 R CB -0.735 29.620 30.300 0.091 0.000 0.851 18 R HN 0.054 nan 8.270 nan 0.000 0.434 19 C N -0.309 119.101 119.300 0.183 0.000 2.446 19 C HA -0.064 4.420 4.460 0.040 0.000 0.277 19 C C 2.647 177.747 174.990 0.183 0.000 1.275 19 C CA 0.754 59.897 59.018 0.209 0.000 1.727 19 C CB -0.675 27.267 27.740 0.336 0.000 2.010 19 C HN 0.592 nan 8.230 nan 0.000 0.486 20 V N -0.227 119.732 119.914 0.074 0.000 2.427 20 V HA -0.238 3.905 4.120 0.040 0.000 0.248 20 V C 2.004 178.117 176.094 0.031 0.000 1.051 20 V CA 1.970 64.239 62.300 -0.053 0.000 1.048 20 V CB -1.132 30.515 31.823 -0.294 0.000 0.666 20 V HN 0.592 nan 8.190 nan 0.000 0.456 21 Q N 1.045 120.863 119.800 0.030 0.000 2.187 21 Q HA 0.183 4.547 4.340 0.040 0.000 0.199 21 Q C 2.317 178.280 176.000 -0.062 0.000 0.957 21 Q CA 1.374 57.159 55.803 -0.029 0.000 0.857 21 Q CB -0.396 28.324 28.738 -0.030 0.000 0.929 21 Q HN 0.737 nan 8.270 nan 0.000 0.453 22 A N 0.213 123.047 122.820 0.023 0.000 2.239 22 A HA -0.115 4.228 4.320 0.040 0.000 0.209 22 A C -0.329 177.324 177.584 0.115 0.000 1.171 22 A CA 0.345 52.397 52.037 0.025 0.000 0.768 22 A CB -0.823 18.215 19.000 0.064 0.000 0.790 22 A HN 0.546 nan 8.150 nan 0.000 0.478 23 H N -0.781 118.358 119.070 0.114 0.000 2.626 23 H HA -0.181 4.399 4.556 0.039 0.000 0.317 23 H C -0.585 174.944 175.328 0.335 0.000 1.140 23 H CA 0.386 56.590 56.048 0.260 0.000 1.134 23 H CB -0.766 29.074 29.762 0.130 0.000 1.486 23 H HN 0.551 nan 8.280 nan 0.000 0.417 24 D N 0.520 121.137 120.400 0.361 0.000 2.493 24 D HA 0.108 4.772 4.640 0.040 0.000 0.235 24 D C 1.197 177.411 176.300 -0.142 0.000 1.117 24 D CA -0.388 53.682 54.000 0.118 0.000 0.930 24 D CB 0.365 41.232 40.800 0.111 0.000 1.010 24 D HN 0.406 nan 8.370 nan 0.000 0.514 25 R N 2.335 122.517 120.500 -0.530 0.000 2.073 25 R HA -0.106 4.258 4.340 0.040 0.000 0.234 25 R C 1.027 177.124 176.300 -0.338 0.000 1.134 25 R CA 1.047 56.494 56.100 -1.087 0.000 0.952 25 R CB 0.298 30.091 30.300 -0.846 0.000 0.850 25 R HN 0.327 nan 8.270 nan 0.000 0.433 26 E N -0.535 119.568 120.200 -0.161 0.000 2.152 26 E HA -0.080 4.294 4.350 0.040 0.000 0.192 26 E C 1.861 178.456 176.600 -0.008 0.000 0.983 26 E CA 1.206 57.569 56.400 -0.060 0.000 0.818 26 E CB -0.302 29.377 29.700 -0.035 0.000 0.758 26 E HN 0.574 nan 8.360 nan 0.000 0.467 27 G N 0.176 108.989 108.800 0.021 0.000 2.402 27 G HA2 -0.249 3.735 3.960 0.040 0.000 0.216 27 G HA3 -0.249 3.735 3.960 0.040 0.000 0.216 27 G C 1.395 176.375 174.900 0.134 0.000 1.162 27 G CA 0.524 45.663 45.100 0.065 0.000 0.777 27 G HN 0.262 nan 8.290 nan 0.000 0.539 28 W N 1.394 122.665 121.300 -0.049 0.000 2.333 28 W HA -0.047 4.638 4.660 0.042 0.000 0.316 28 W C 2.452 178.975 176.519 0.006 0.000 1.215 28 W CA 1.368 58.717 57.345 0.006 0.000 1.278 28 W CB -0.568 28.913 29.460 0.036 0.000 1.154 28 W HN 0.131 nan 8.180 nan 0.000 0.486 29 L N 0.264 121.497 121.223 0.017 0.000 2.079 29 L HA -0.214 4.149 4.340 0.040 0.000 0.210 29 L C 2.583 179.390 176.870 -0.105 0.000 1.081 29 L CA 1.377 56.149 54.840 -0.115 0.000 0.752 29 L CB -1.401 40.633 42.059 -0.042 0.000 0.896 29 L HN 0.057 nan 8.230 nan 0.000 0.433 30 A N -0.164 122.627 122.820 -0.050 0.000 2.131 30 A HA -0.132 4.212 4.320 0.040 0.000 0.220 30 A C 2.152 179.701 177.584 -0.058 0.000 1.158 30 A CA 1.212 53.224 52.037 -0.042 0.000 0.665 30 A CB -0.596 18.395 19.000 -0.016 0.000 0.795 30 A HN 0.436 nan 8.150 nan 0.000 0.460 31 L N -0.691 120.480 121.223 -0.087 0.000 2.492 31 L HA 0.064 4.428 4.340 0.040 0.000 0.223 31 L C 0.282 177.080 176.870 -0.120 0.000 1.132 31 L CA -0.122 54.663 54.840 -0.092 0.000 0.850 31 L CB -0.254 41.752 42.059 -0.088 0.000 0.966 31 L HN 0.336 nan 8.230 nan 0.000 0.454 32 M N -0.007 119.498 119.600 -0.158 0.000 2.363 32 M HA 0.408 4.912 4.480 0.040 0.000 0.343 32 M C 0.319 176.561 176.300 -0.098 0.000 1.165 32 M CA -0.626 54.577 55.300 -0.161 0.000 1.046 32 M CB 1.119 33.580 32.600 -0.231 0.000 1.648 32 M HN -0.110 nan 8.290 nan 0.000 0.452 33 A N 1.587 124.362 122.820 -0.075 0.000 2.346 33 A HA 0.245 4.589 4.320 0.040 0.000 0.252 33 A C 0.716 178.269 177.584 -0.052 0.000 1.089 33 A CA -0.315 51.692 52.037 -0.051 0.000 0.797 33 A CB 0.176 19.154 19.000 -0.037 0.000 1.047 33 A HN 0.850 nan 8.150 nan 0.000 0.494 34 D N 0.060 120.438 120.400 -0.037 0.000 2.264 34 D HA -0.099 4.564 4.640 0.040 0.000 0.208 34 D C 0.411 176.693 176.300 -0.029 0.000 0.966 34 D CA 1.585 55.566 54.000 -0.031 0.000 0.864 34 D CB 0.019 40.806 40.800 -0.021 0.000 0.933 34 D HN 0.701 nan 8.370 nan 0.000 0.499 35 D N 0.314 120.696 120.400 -0.030 0.000 2.525 35 D HA -0.002 4.662 4.640 0.040 0.000 0.229 35 D C 0.500 176.778 176.300 -0.037 0.000 1.202 35 D CA -0.461 53.522 54.000 -0.029 0.000 0.828 35 D CB -0.292 40.495 40.800 -0.022 0.000 1.008 35 D HN -0.120 nan 8.370 nan 0.000 0.493 36 V N 0.492 120.375 119.914 -0.051 0.000 2.763 36 V HA 0.123 4.267 4.120 0.040 0.000 0.306 36 V C -0.345 175.709 176.094 -0.067 0.000 1.059 36 V CA 0.094 62.354 62.300 -0.068 0.000 1.138 36 V CB 1.244 33.003 31.823 -0.106 0.000 0.940 36 V HN 0.113 nan 8.190 nan 0.000 0.489 37 V N 7.774 127.646 119.914 -0.070 0.000 2.525 37 V HA 0.472 4.616 4.120 0.040 0.000 0.299 37 V C -0.421 175.615 176.094 -0.095 0.000 1.034 37 V CA -0.653 61.600 62.300 -0.077 0.000 0.863 37 V CB 1.759 33.544 31.823 -0.065 0.000 0.999 37 V HN 0.666 nan 8.190 nan 0.000 0.423 38 I N 3.975 124.469 120.570 -0.125 0.000 2.330 38 I HA 0.466 4.660 4.170 0.040 0.000 0.289 38 I C 0.193 176.203 176.117 -0.178 0.000 1.001 38 I CA -0.343 60.871 61.300 -0.144 0.000 1.193 38 I CB 1.528 39.411 38.000 -0.194 0.000 1.345 38 I HN 0.701 nan 8.210 nan 0.000 0.461 39 E N 4.418 124.532 120.200 -0.143 0.000 2.267 39 E HA 0.223 4.597 4.350 0.040 0.000 0.241 39 E C -0.929 175.588 176.600 -0.139 0.000 0.950 39 E CA -0.264 56.035 56.400 -0.169 0.000 0.776 39 E CB 1.098 30.686 29.700 -0.185 0.000 1.207 39 E HN 0.342 nan 8.360 nan 0.000 0.436 40 D N 3.882 124.225 120.400 -0.095 0.000 2.404 40 D HA 0.197 4.861 4.640 0.040 0.000 0.267 40 D C -2.538 173.794 176.300 0.053 0.000 1.194 40 D CA -2.238 51.838 54.000 0.126 0.000 0.910 40 D CB 1.096 42.103 40.800 0.344 0.000 1.090 40 D HN 0.133 nan 8.370 nan 0.000 0.511 41 P HA 0.354 nan 4.420 nan 0.000 0.281 41 P C 0.279 177.295 177.300 -0.474 0.000 1.281 41 P CA -0.659 62.005 63.100 -0.727 0.000 0.811 41 P CB 1.390 32.227 31.700 -1.439 0.000 1.154 42 I N -0.121 120.150 120.570 -0.498 0.000 2.648 42 I HA 0.395 4.589 4.170 0.040 0.000 0.284 42 I C 1.206 177.114 176.117 -0.348 0.000 1.153 42 I CA 1.158 62.214 61.300 -0.406 0.000 1.426 42 I CB -0.759 36.938 38.000 -0.505 0.000 1.381 42 I HN 0.688 nan 8.210 nan 0.000 0.571 43 G N 4.977 113.627 108.800 -0.251 0.000 2.619 43 G HA2 -0.141 3.843 3.960 0.040 0.000 0.686 43 G HA3 -0.141 3.843 3.960 0.040 0.000 0.686 43 G C -0.726 174.062 174.900 -0.187 0.000 1.256 43 G CA -1.043 43.938 45.100 -0.199 0.000 0.826 43 G HN 0.589 nan 8.290 nan 0.000 0.619 44 K N 0.460 120.780 120.400 -0.133 0.000 2.472 44 K HA 0.449 4.792 4.320 0.040 0.000 0.280 44 K C 0.371 176.900 176.600 -0.119 0.000 1.028 44 K CA 0.923 57.148 56.287 -0.104 0.000 1.045 44 K CB 0.970 33.430 32.500 -0.067 0.000 0.902 44 K HN 0.730 nan 8.250 nan 0.000 0.478 45 S N 1.327 116.963 115.700 -0.107 0.000 2.636 45 S HA 0.120 4.614 4.470 0.040 0.000 0.266 45 S C 0.961 175.539 174.600 -0.036 0.000 1.147 45 S CA -0.828 57.310 58.200 -0.103 0.000 0.815 45 S CB 1.171 64.232 63.200 -0.232 0.000 1.119 45 S HN 0.249 nan 8.310 nan 0.000 0.470 46 V N 1.937 121.859 119.914 0.013 0.000 2.324 46 V HA -0.162 3.982 4.120 0.040 0.000 0.250 46 V C 2.365 178.493 176.094 0.058 0.000 1.060 46 V CA 2.687 65.030 62.300 0.071 0.000 1.042 46 V CB -1.122 30.777 31.823 0.126 0.000 0.650 46 V HN 1.008 nan 8.190 nan 0.000 0.450 47 T N -3.019 111.537 114.554 0.002 0.000 3.107 47 T HA 0.112 4.486 4.350 0.040 0.000 0.249 47 T C 0.768 175.469 174.700 0.002 0.000 1.096 47 T CA 0.295 62.390 62.100 -0.008 0.000 1.012 47 T CB -0.166 68.764 68.868 0.104 0.000 0.977 47 T HN 0.336 nan 8.240 nan 0.000 0.527 48 N N 1.474 120.145 118.700 -0.049 0.000 2.733 48 N HA 0.319 5.083 4.740 0.040 0.000 0.271 48 N C -2.521 172.959 175.510 -0.050 0.000 1.720 48 N CA -2.109 50.894 53.050 -0.078 0.000 0.803 48 N CB 1.519 39.915 38.487 -0.152 0.000 1.208 48 N HN -0.015 nan 8.380 nan 0.000 0.498 49 P HA -0.093 nan 4.420 nan 0.000 0.215 49 P C 0.455 177.747 177.300 -0.013 0.000 1.153 49 P CA 1.416 64.520 63.100 0.007 0.000 0.853 49 P CB 0.200 31.923 31.700 0.039 0.000 0.788 50 D N -2.495 117.895 120.400 -0.017 0.000 2.328 50 D HA 0.176 4.840 4.640 0.040 0.000 0.221 50 D C 1.308 177.582 176.300 -0.044 0.000 1.072 50 D CA 0.277 54.262 54.000 -0.025 0.000 0.850 50 D CB -0.937 39.854 40.800 -0.016 0.000 0.922 50 D HN 0.219 nan 8.370 nan 0.000 0.516 51 G N 0.273 109.035 108.800 -0.064 0.000 2.168 51 G HA2 -0.342 3.642 3.960 0.040 0.000 0.263 51 G HA3 -0.342 3.642 3.960 0.040 0.000 0.263 51 G C 0.963 175.810 174.900 -0.088 0.000 0.977 51 G CA 0.755 45.802 45.100 -0.088 0.000 0.659 51 G HN 0.818 nan 8.290 nan 0.000 0.533 52 S N -0.599 115.058 115.700 -0.073 0.000 2.578 52 S HA 0.574 5.068 4.470 0.040 0.000 0.231 52 S C 1.297 175.851 174.600 -0.078 0.000 0.994 52 S CA 0.879 59.037 58.200 -0.069 0.000 0.956 52 S CB 0.838 64.009 63.200 -0.048 0.000 0.870 52 S HN 2.447 nan 8.310 nan 0.000 0.494 53 G N 1.449 110.192 108.800 -0.095 0.000 2.663 53 G HA2 -0.014 3.970 3.960 0.040 0.000 0.686 53 G HA3 -0.014 3.970 3.960 0.040 0.000 0.686 53 G C -0.935 173.907 174.900 -0.097 0.000 1.288 53 G CA -0.638 44.394 45.100 -0.115 0.000 0.836 53 G HN 0.333 nan 8.290 nan 0.000 0.584 54 I N 1.002 121.494 120.570 -0.130 0.000 2.304 54 I HA 0.374 4.567 4.170 0.040 0.000 0.291 54 I C 0.572 176.647 176.117 -0.070 0.000 1.018 54 I CA -0.281 60.961 61.300 -0.097 0.000 1.260 54 I CB 1.019 38.909 38.000 -0.185 0.000 1.390 54 I HN 0.433 nan 8.210 nan 0.000 0.475 55 K N 4.562 124.943 120.400 -0.032 0.000 2.358 55 K HA 0.688 5.032 4.320 0.040 0.000 0.260 55 K C 0.101 176.692 176.600 -0.015 0.000 0.956 55 K CA -0.657 55.611 56.287 -0.031 0.000 0.834 55 K CB 2.092 34.576 32.500 -0.027 0.000 1.102 55 K HN 0.852 nan 8.250 nan 0.000 0.431 56 G N 2.128 110.913 108.800 -0.024 0.000 2.705 56 G HA2 -0.234 3.750 3.960 0.040 0.000 0.686 56 G HA3 -0.234 3.750 3.960 0.040 0.000 0.686 56 G C 0.203 175.099 174.900 -0.007 0.000 1.285 56 G CA -0.701 44.389 45.100 -0.017 0.000 0.800 56 G HN 0.661 nan 8.290 nan 0.000 0.611 57 K N 0.321 120.713 120.400 -0.014 0.000 2.103 57 K HA -0.131 4.213 4.320 0.040 0.000 0.207 57 K C 2.293 178.914 176.600 0.036 0.000 1.048 57 K CA 1.809 58.091 56.287 -0.008 0.000 0.930 57 K CB 0.011 32.497 32.500 -0.024 0.000 0.716 57 K HN 0.680 nan 8.250 nan 0.000 0.444 58 E N 0.916 121.138 120.200 0.038 0.000 2.038 58 E HA -0.214 4.160 4.350 0.040 0.000 0.195 58 E C 1.933 178.590 176.600 0.095 0.000 1.000 58 E CA 1.376 57.812 56.400 0.059 0.000 0.803 58 E CB -0.093 29.634 29.700 0.044 0.000 0.750 58 E HN 0.313 nan 8.360 nan 0.000 0.448 59 A N 0.263 123.137 122.820 0.089 0.000 1.972 59 A HA -0.116 4.228 4.320 0.040 0.000 0.219 59 A C 2.377 180.083 177.584 0.203 0.000 1.169 59 A CA 1.371 53.484 52.037 0.127 0.000 0.635 59 A CB -0.475 18.580 19.000 0.091 0.000 0.810 59 A HN 0.250 nan 8.150 nan 0.000 0.446 60 V N -0.261 119.756 119.914 0.171 0.000 2.379 60 V HA -0.137 4.007 4.120 0.040 0.000 0.245 60 V C 2.814 179.186 176.094 0.464 0.000 1.044 60 V CA 1.785 64.249 62.300 0.273 0.000 1.036 60 V CB -1.328 30.537 31.823 0.069 0.000 0.664 60 V HN 0.596 nan 8.190 nan 0.000 0.453 61 G N -0.168 108.812 108.800 0.300 0.000 2.440 61 G HA2 -0.255 3.729 3.960 0.040 0.000 0.218 61 G HA3 -0.255 3.729 3.960 0.040 0.000 0.218 61 G C 1.788 176.884 174.900 0.326 0.000 1.154 61 G CA 1.161 46.439 45.100 0.296 0.000 0.767 61 G HN 0.597 nan 8.290 nan 0.000 0.552 62 A N 0.566 123.548 122.820 0.269 0.000 1.883 62 A HA -0.001 4.343 4.320 0.040 0.000 0.217 62 A C 2.192 179.957 177.584 0.302 0.000 1.186 62 A CA 1.745 53.924 52.037 0.236 0.000 0.624 62 A CB -0.680 18.431 19.000 0.185 0.000 0.822 62 A HN 0.473 nan 8.150 nan 0.000 0.444 63 F N -0.386 119.725 119.950 0.267 0.000 2.091 63 F HA -0.243 4.311 4.527 0.045 0.000 0.299 63 F C 1.944 177.948 175.800 0.340 0.000 1.103 63 F CA 2.112 60.321 58.000 0.348 0.000 1.228 63 F CB -0.561 38.657 39.000 0.364 0.000 0.984 63 F HN 0.295 nan 8.300 nan 0.000 0.477 64 F N 1.139 121.231 119.950 0.236 0.000 2.161 64 F HA -0.235 4.314 4.527 0.037 0.000 0.300 64 F C 2.114 177.836 175.800 -0.130 0.000 1.089 64 F CA 1.980 59.967 58.000 -0.023 0.000 1.282 64 F CB -0.420 38.696 39.000 0.193 0.000 1.010 64 F HN -0.043 nan 8.300 nan 0.000 0.485 65 D N -0.693 119.835 120.400 0.213 0.000 2.183 65 D HA -0.104 4.559 4.640 0.040 0.000 0.203 65 D C 2.238 178.481 176.300 -0.095 0.000 0.969 65 D CA 1.727 55.778 54.000 0.085 0.000 0.842 65 D CB -0.449 40.414 40.800 0.106 0.000 0.957 65 D HN 0.290 nan 8.370 nan 0.000 0.484 66 T N -0.529 113.921 114.554 -0.173 0.000 2.894 66 T HA -0.030 4.344 4.350 0.040 0.000 0.258 66 T C 1.456 175.824 174.700 -0.553 0.000 1.043 66 T CA 0.763 62.636 62.100 -0.378 0.000 1.141 66 T CB 0.097 68.664 68.868 -0.501 0.000 0.873 66 T HN 0.282 nan 8.240 nan 0.000 0.449 67 H N -0.883 117.957 119.070 -0.383 0.000 2.729 67 H HA 0.419 5.000 4.556 0.041 0.000 0.263 67 H C 1.639 176.661 175.328 -0.509 0.000 0.961 67 H CA 0.383 56.165 56.048 -0.444 0.000 1.217 67 H CB 0.832 30.210 29.762 -0.641 0.000 1.447 67 H HN 0.315 nan 8.280 nan 0.000 0.496 68 I N -0.117 120.077 120.570 -0.627 0.000 3.812 68 I HA 0.114 4.308 4.170 0.040 0.000 0.292 68 I C 2.487 178.033 176.117 -0.951 0.000 1.206 68 I CA 0.586 61.380 61.300 -0.842 0.000 1.370 68 I CB 0.082 37.236 38.000 -1.410 0.000 1.328 68 I HN -0.023 nan 8.210 nan 0.000 0.453 69 A N 1.124 123.398 122.820 -0.911 0.000 2.032 69 A HA -0.171 4.173 4.320 0.040 0.000 0.221 69 A C 2.369 179.573 177.584 -0.633 0.000 1.165 69 A CA 2.171 53.785 52.037 -0.705 0.000 0.645 69 A CB -0.633 18.236 19.000 -0.217 0.000 0.807 69 A HN 0.440 nan 8.150 nan 0.000 0.453 70 A N -0.204 122.362 122.820 -0.423 0.000 1.935 70 A HA 0.179 4.523 4.320 0.040 0.000 0.214 70 A C 0.969 178.495 177.584 -0.097 0.000 1.178 70 A CA 1.113 53.031 52.037 -0.199 0.000 0.640 70 A CB -0.319 18.585 19.000 -0.161 0.000 0.825 70 A HN 0.770 nan 8.150 nan 0.000 0.447 71 N N -1.154 117.471 118.700 -0.125 0.000 2.328 71 N HA 0.425 5.189 4.740 0.040 0.000 0.299 71 N C -0.918 174.624 175.510 0.055 0.000 1.179 71 N CA -0.820 52.219 53.050 -0.019 0.000 0.793 71 N CB 0.859 39.338 38.487 -0.014 0.000 1.366 71 N HN 0.043 nan 8.380 nan 0.000 0.493 72 R N 1.078 121.541 120.500 -0.062 0.000 2.870 72 R HA 0.313 4.677 4.340 0.040 0.000 0.254 72 R C -0.816 175.399 176.300 -0.142 0.000 1.392 72 R CA -0.656 55.395 56.100 -0.081 0.000 1.322 72 R CB -0.202 30.040 30.300 -0.098 0.000 1.205 72 R HN 0.446 nan 8.270 nan 0.000 0.597 73 L N 1.714 122.874 121.223 -0.105 0.000 2.276 73 L HA 0.301 4.665 4.340 0.040 0.000 0.286 73 L C -0.435 176.368 176.870 -0.112 0.000 1.061 73 L CA 0.326 55.087 54.840 -0.131 0.000 0.807 73 L CB 1.723 43.700 42.059 -0.136 0.000 1.177 73 L HN 0.355 nan 8.230 nan 0.000 0.429 74 T N 4.816 119.315 114.554 -0.090 0.000 2.770 74 T HA 0.418 4.792 4.350 0.040 0.000 0.283 74 T C -0.667 173.943 174.700 -0.150 0.000 0.988 74 T CA -0.371 61.667 62.100 -0.103 0.000 0.957 74 T CB 1.439 70.249 68.868 -0.097 0.000 0.930 74 T HN 0.483 nan 8.240 nan 0.000 0.443 75 V N 3.975 123.772 119.914 -0.196 0.000 2.407 75 V HA 0.624 4.768 4.120 0.040 0.000 0.278 75 V C -0.314 175.578 176.094 -0.336 0.000 1.037 75 V CA -0.083 62.024 62.300 -0.321 0.000 0.900 75 V CB 1.203 32.746 31.823 -0.466 0.000 0.983 75 V HN 0.912 nan 8.190 nan 0.000 0.459 76 T N 6.580 120.931 114.554 -0.338 0.000 2.758 76 T HA 0.237 4.611 4.350 0.040 0.000 0.285 76 T C -0.276 174.193 174.700 -0.385 0.000 0.981 76 T CA -0.161 61.762 62.100 -0.294 0.000 0.965 76 T CB 0.729 69.475 68.868 -0.204 0.000 0.927 76 T HN 0.946 nan 8.240 nan 0.000 0.448 77 C N 4.815 123.849 119.300 -0.442 0.000 2.383 77 C HA 0.216 4.700 4.460 0.040 0.000 0.350 77 C C 1.907 176.818 174.990 -0.131 0.000 1.173 77 C CA -0.362 58.425 59.018 -0.385 0.000 1.645 77 C CB -1.575 25.909 27.740 -0.426 0.000 2.221 77 C HN 1.121 nan 8.230 nan 0.000 0.528 78 E N 2.834 122.995 120.200 -0.064 0.000 2.112 78 E HA -0.001 4.373 4.350 0.040 0.000 0.190 78 E C 0.476 177.095 176.600 0.032 0.000 0.979 78 E CA 0.906 57.303 56.400 -0.006 0.000 0.814 78 E CB 0.270 29.979 29.700 0.015 0.000 0.762 78 E HN 0.875 nan 8.360 nan 0.000 0.460 79 E N -0.595 119.658 120.200 0.088 0.000 2.378 79 E HA 0.203 4.577 4.350 0.040 0.000 0.283 79 E C -1.764 174.902 176.600 0.110 0.000 0.979 79 E CA -0.470 55.956 56.400 0.043 0.000 0.795 79 E CB 1.981 31.700 29.700 0.032 0.000 1.221 79 E HN -0.045 nan 8.360 nan 0.000 0.428 80 T N 2.924 117.440 114.554 -0.064 0.000 2.829 80 T HA 0.529 4.903 4.350 0.040 0.000 0.280 80 T C -1.030 173.445 174.700 -0.375 0.000 0.999 80 T CA -0.372 61.714 62.100 -0.023 0.000 0.983 80 T CB 0.346 69.271 68.868 0.096 0.000 0.968 80 T HN 0.250 nan 8.240 nan 0.000 0.446 81 F N 3.641 123.557 119.950 -0.057 0.000 2.443 81 F HA 0.367 4.916 4.527 0.035 0.000 0.369 81 F C -2.191 173.573 175.800 -0.061 0.000 1.090 81 F CA -2.248 55.729 58.000 -0.038 0.000 1.129 81 F CB 1.072 40.062 39.000 -0.017 0.000 1.367 81 F HN 0.302 nan 8.300 nan 0.000 0.465 82 P HA 0.147 nan 4.420 nan 0.000 0.270 82 P C -0.081 177.261 177.300 0.069 0.000 1.223 82 P CA -0.144 62.977 63.100 0.034 0.000 0.785 82 P CB 1.019 32.726 31.700 0.012 0.000 0.923 83 S N -0.543 115.188 115.700 0.053 0.000 2.667 83 S HA 0.329 4.823 4.470 0.040 0.000 0.292 83 S C 0.808 175.430 174.600 0.036 0.000 1.108 83 S CA -0.287 57.943 58.200 0.051 0.000 0.992 83 S CB 0.308 63.538 63.200 0.049 0.000 1.269 83 S HN 0.205 nan 8.310 nan 0.000 0.528 84 S N 0.604 116.322 115.700 0.030 0.000 2.605 84 S HA 0.297 4.791 4.470 0.040 0.000 0.217 84 S C 0.482 175.095 174.600 0.021 0.000 0.958 84 S CA -0.172 58.042 58.200 0.023 0.000 0.919 84 S CB -0.169 63.043 63.200 0.020 0.000 0.780 84 S HN 0.674 nan 8.310 nan 0.000 0.507 85 S N 2.425 118.140 115.700 0.025 0.000 2.462 85 S HA 0.376 4.869 4.470 0.040 0.000 0.294 85 S C -2.053 172.562 174.600 0.024 0.000 1.144 85 S CA -1.823 56.392 58.200 0.024 0.000 1.088 85 S CB 1.127 64.344 63.200 0.028 0.000 1.009 85 S HN -0.016 nan 8.310 nan 0.000 0.484 86 P HA 0.076 nan 4.420 nan 0.000 0.234 86 P C -0.079 177.234 177.300 0.021 0.000 1.167 86 P CA 0.715 63.825 63.100 0.016 0.000 0.763 86 P CB 0.087 31.793 31.700 0.009 0.000 0.835 87 D N -0.626 119.791 120.400 0.029 0.000 2.398 87 D HA 0.112 4.776 4.640 0.040 0.000 0.210 87 D C 0.346 176.682 176.300 0.059 0.000 1.094 87 D CA 0.391 54.413 54.000 0.037 0.000 0.839 87 D CB 0.671 41.489 40.800 0.030 0.000 0.963 87 D HN 0.288 nan 8.370 nan 0.000 0.506 88 E N 0.371 120.610 120.200 0.064 0.000 2.331 88 E HA 0.580 4.954 4.350 0.040 0.000 0.275 88 E C -0.950 175.706 176.600 0.093 0.000 0.895 88 E CA -0.606 55.851 56.400 0.094 0.000 0.753 88 E CB 3.125 32.873 29.700 0.080 0.000 1.216 88 E HN -0.068 nan 8.360 nan 0.000 0.434 89 I N 0.936 121.588 120.570 0.136 0.000 2.918 89 I HA 0.654 4.847 4.170 0.040 0.000 0.301 89 I C -1.801 174.400 176.117 0.141 0.000 1.312 89 I CA -0.543 60.805 61.300 0.080 0.000 1.007 89 I CB 1.845 39.849 38.000 0.007 0.000 1.281 89 I HN 0.693 nan 8.210 nan 0.000 0.440 90 A N 5.128 127.980 122.820 0.053 0.000 2.380 90 A HA 0.855 5.198 4.320 0.040 0.000 0.315 90 A C -1.433 176.170 177.584 0.033 0.000 1.101 90 A CA -0.373 51.762 52.037 0.163 0.000 0.771 90 A CB 1.183 20.272 19.000 0.149 0.000 1.287 90 A HN 0.813 nan 8.150 nan 0.000 0.436 91 H N 0.853 120.226 119.070 0.505 0.000 2.928 91 H HA 0.413 4.995 4.556 0.043 0.000 0.371 91 H C -1.255 174.340 175.328 0.444 0.000 1.186 91 H CA -0.713 55.623 56.048 0.481 0.000 1.134 91 H CB 1.607 31.661 29.762 0.488 0.000 1.824 91 H HN 0.418 nan 8.280 nan 0.000 0.554 92 I N 3.341 124.205 120.570 0.490 0.000 2.312 92 I HA 0.248 4.442 4.170 0.040 0.000 0.290 92 I C 0.051 176.307 176.117 0.232 0.000 1.008 92 I CA -0.211 61.301 61.300 0.354 0.000 1.226 92 I CB 0.529 38.696 38.000 0.279 0.000 1.371 92 I HN 0.234 nan 8.210 nan 0.000 0.468 93 L N 6.370 127.738 121.223 0.242 0.000 2.346 93 L HA 0.649 5.013 4.340 0.040 0.000 0.274 93 L C -0.376 176.464 176.870 -0.050 0.000 1.007 93 L CA -1.087 53.712 54.840 -0.067 0.000 0.818 93 L CB 2.366 44.187 42.059 -0.398 0.000 1.284 93 L HN 0.152 nan 8.230 nan 0.000 0.424 94 V N 3.491 123.306 119.914 -0.164 0.000 2.394 94 V HA 0.364 4.508 4.120 0.040 0.000 0.282 94 V C -0.316 175.637 176.094 -0.235 0.000 1.031 94 V CA -0.545 61.663 62.300 -0.153 0.000 0.881 94 V CB 1.664 33.416 31.823 -0.118 0.000 0.982 94 V HN 0.343 nan 8.190 nan 0.000 0.451 95 L N 4.793 125.868 121.223 -0.246 0.000 2.280 95 L HA 0.517 4.881 4.340 0.040 0.000 0.287 95 L C -0.436 176.305 176.870 -0.214 0.000 1.023 95 L CA -0.282 54.392 54.840 -0.277 0.000 0.819 95 L CB 0.714 42.560 42.059 -0.356 0.000 1.212 95 L HN 0.787 nan 8.230 nan 0.000 0.420 96 H N 1.654 120.558 119.070 -0.276 0.000 2.589 96 H HA 0.663 5.243 4.556 0.039 0.000 0.335 96 H C -0.949 174.200 175.328 -0.298 0.000 1.019 96 H CA -0.162 55.723 56.048 -0.272 0.000 1.213 96 H CB 1.307 30.928 29.762 -0.235 0.000 1.472 96 H HN 0.573 nan 8.280 nan 0.000 0.508 97 S N 3.826 119.068 115.700 -0.763 0.000 2.472 97 S HA 0.215 4.709 4.470 0.040 0.000 0.303 97 S C -0.526 173.447 174.600 -1.044 0.000 1.099 97 S CA -0.747 56.997 58.200 -0.761 0.000 1.077 97 S CB 1.333 64.090 63.200 -0.738 0.000 1.031 97 S HN 0.720 nan 8.310 nan 0.000 0.487 98 E N 1.718 121.467 120.200 -0.751 0.000 2.197 98 E HA 0.597 4.971 4.350 0.040 0.000 0.281 98 E C -1.282 174.944 176.600 -0.624 0.000 0.995 98 E CA -0.219 55.861 56.400 -0.533 0.000 0.808 98 E CB 0.685 30.271 29.700 -0.189 0.000 1.093 98 E HN 0.471 nan 8.360 nan 0.000 0.394 99 F N 0.849 120.829 119.950 0.049 0.000 2.639 99 F HA 0.373 4.924 4.527 0.039 0.000 0.339 99 F C 0.205 176.071 175.800 0.110 0.000 1.071 99 F CA -1.425 56.638 58.000 0.105 0.000 0.994 99 F CB 1.143 40.270 39.000 0.212 0.000 1.341 99 F HN 0.261 nan 8.300 nan 0.000 0.498 100 D N 0.143 120.723 120.400 0.301 0.000 2.399 100 D HA 0.362 5.026 4.640 0.040 0.000 0.241 100 D C 0.886 177.290 176.300 0.173 0.000 1.133 100 D CA 1.335 55.439 54.000 0.173 0.000 0.890 100 D CB 0.710 41.575 40.800 0.108 0.000 1.201 100 D HN 0.824 nan 8.370 nan 0.000 0.432 101 G N 0.938 109.813 108.800 0.124 0.000 2.143 101 G HA2 -0.085 3.899 3.960 0.040 0.000 0.248 101 G HA3 -0.085 3.899 3.960 0.040 0.000 0.248 101 G C 1.007 175.997 174.900 0.150 0.000 0.991 101 G CA 0.374 45.544 45.100 0.116 0.000 0.689 101 G HN 1.328 nan 8.290 nan 0.000 0.522 102 G N -1.459 107.431 108.800 0.149 0.000 2.168 102 G HA2 -0.166 3.818 3.960 0.040 0.000 0.257 102 G HA3 -0.166 3.818 3.960 0.040 0.000 0.257 102 G C 0.375 175.383 174.900 0.179 0.000 0.997 102 G CA 0.660 45.839 45.100 0.131 0.000 0.708 102 G HN 1.734 nan 8.290 nan 0.000 0.520 103 F N 2.450 122.469 119.950 0.115 0.000 2.429 103 F HA 0.558 5.109 4.527 0.040 0.000 0.348 103 F C 1.039 176.964 175.800 0.208 0.000 1.109 103 F CA 0.972 59.074 58.000 0.170 0.000 1.232 103 F CB 1.091 40.202 39.000 0.185 0.000 1.157 103 F HN 0.331 nan 8.300 nan 0.000 0.564 104 T N 1.071 115.413 114.554 -0.353 0.000 2.864 104 T HA 0.677 5.051 4.350 0.040 0.000 0.299 104 T C -0.760 173.737 174.700 -0.339 0.000 1.166 104 T CA -0.772 61.129 62.100 -0.331 0.000 1.007 104 T CB 1.395 70.037 68.868 -0.377 0.000 1.219 104 T HN 0.704 nan 8.240 nan 0.000 0.506 105 S N 0.043 115.524 115.700 -0.365 0.000 2.599 105 S HA 0.816 5.310 4.470 0.040 0.000 0.294 105 S C -1.148 173.123 174.600 -0.549 0.000 1.094 105 S CA -0.802 57.119 58.200 -0.465 0.000 0.931 105 S CB 2.161 65.206 63.200 -0.259 0.000 1.093 105 S HN 0.927 nan 8.310 nan 0.000 0.488 106 E N 0.167 120.057 120.200 -0.517 0.000 2.308 106 E HA 0.627 5.000 4.350 0.040 0.000 0.275 106 E C -2.033 174.357 176.600 -0.350 0.000 0.890 106 E CA -0.805 55.385 56.400 -0.349 0.000 0.754 106 E CB 2.528 32.115 29.700 -0.189 0.000 1.207 106 E HN 0.488 nan 8.360 nan 0.000 0.426 107 V N 3.312 123.029 119.914 -0.328 0.000 2.638 107 V HA 0.515 4.659 4.120 0.040 0.000 0.306 107 V C -1.175 174.813 176.094 -0.178 0.000 1.052 107 V CA -0.583 61.539 62.300 -0.296 0.000 0.885 107 V CB 1.926 33.425 31.823 -0.540 0.000 0.999 107 V HN 0.616 nan 8.190 nan 0.000 0.424 108 R N 4.039 124.503 120.500 -0.059 0.000 2.338 108 R HA 0.800 5.164 4.340 0.040 0.000 0.317 108 R C -0.187 176.192 176.300 0.132 0.000 0.968 108 R CA 0.252 56.372 56.100 0.034 0.000 0.849 108 R CB 1.656 31.970 30.300 0.023 0.000 1.128 108 R HN 0.974 nan 8.270 nan 0.000 0.448 109 G N 1.521 110.482 108.800 0.268 0.000 2.645 109 G HA2 0.349 4.333 3.960 0.040 0.000 0.292 109 G HA3 0.349 4.333 3.960 0.040 0.000 0.292 109 G C -1.590 173.464 174.900 0.258 0.000 1.415 109 G CA -0.598 44.636 45.100 0.223 0.000 0.785 109 G HN 0.424 nan 8.290 nan 0.000 0.483 110 V N 0.257 120.227 119.914 0.093 0.000 2.546 110 V HA 0.572 4.716 4.120 0.040 0.000 0.284 110 V C -0.866 175.217 176.094 -0.018 0.000 1.050 110 V CA 0.047 62.432 62.300 0.141 0.000 0.981 110 V CB 0.659 32.475 31.823 -0.011 0.000 0.990 110 V HN 0.457 nan 8.190 nan 0.000 0.474 111 F N 2.333 122.520 119.950 0.396 0.000 2.536 111 F HA 0.513 5.062 4.527 0.036 0.000 0.322 111 F C 0.427 176.497 175.800 0.449 0.000 1.144 111 F CA -0.618 57.623 58.000 0.402 0.000 0.924 111 F CB 2.192 41.462 39.000 0.449 0.000 1.181 111 F HN 0.513 nan 8.300 nan 0.000 0.438 112 T N -0.328 114.459 114.554 0.389 0.000 2.895 112 T HA 0.692 5.066 4.350 0.040 0.000 0.283 112 T C -1.157 173.664 174.700 0.203 0.000 1.014 112 T CA -0.625 61.690 62.100 0.358 0.000 1.037 112 T CB 1.213 70.239 68.868 0.262 0.000 1.006 112 T HN 0.441 nan 8.240 nan 0.000 0.468 113 Y N 0.300 120.748 120.300 0.247 0.000 2.442 113 Y HA 0.625 5.191 4.550 0.026 0.000 0.344 113 Y C 0.332 176.306 175.900 0.123 0.000 0.976 113 Y CA -1.261 56.957 58.100 0.196 0.000 1.040 113 Y CB 2.380 40.973 38.460 0.221 0.000 1.228 113 Y HN 0.715 nan 8.280 nan 0.000 0.451 114 R N 2.553 123.175 120.500 0.204 0.000 2.670 114 R HA 0.810 5.174 4.340 0.040 0.000 0.289 114 R C -1.693 174.668 176.300 0.101 0.000 0.965 114 R CA -0.846 55.333 56.100 0.132 0.000 0.899 114 R CB 1.737 32.084 30.300 0.079 0.000 1.173 114 R HN 0.593 nan 8.270 nan 0.000 0.456 115 V N 1.280 121.240 119.914 0.076 0.000 2.815 115 V HA 0.554 4.698 4.120 0.040 0.000 0.314 115 V C -0.281 175.829 176.094 0.026 0.000 1.064 115 V CA -1.154 61.172 62.300 0.045 0.000 0.952 115 V CB 1.634 33.478 31.823 0.035 0.000 1.020 115 V HN 0.993 nan 8.190 nan 0.000 0.439 116 N N 2.327 121.034 118.700 0.012 0.000 2.328 116 N HA 0.199 4.963 4.740 0.040 0.000 0.277 116 N C 0.625 176.138 175.510 0.004 0.000 1.286 116 N CA -0.122 52.932 53.050 0.006 0.000 0.949 116 N CB 0.074 38.560 38.487 -0.001 0.000 1.136 116 N HN 0.726 nan 8.380 nan 0.000 0.550 117 K N -1.433 118.968 120.400 0.002 0.000 2.152 117 K HA -0.066 4.278 4.320 0.040 0.000 0.206 117 K C 1.377 177.976 176.600 -0.002 0.000 1.048 117 K CA 1.532 57.819 56.287 0.001 0.000 0.933 117 K CB -0.352 32.147 32.500 -0.000 0.000 0.721 117 K HN 0.656 nan 8.250 nan 0.000 0.447 118 A N -0.192 122.625 122.820 -0.004 0.000 2.251 118 A HA 0.194 4.538 4.320 0.040 0.000 0.209 118 A C 1.285 178.864 177.584 -0.009 0.000 1.187 118 A CA 0.837 52.870 52.037 -0.007 0.000 0.823 118 A CB -0.076 18.918 19.000 -0.010 0.000 0.846 118 A HN 0.413 nan 8.150 nan 0.000 0.486 119 G N -1.335 107.461 108.800 -0.006 0.000 2.157 119 G HA2 -0.193 3.791 3.960 0.040 0.000 0.239 119 G HA3 -0.193 3.791 3.960 0.040 0.000 0.239 119 G C 0.020 174.914 174.900 -0.011 0.000 0.982 119 G CA 0.207 45.302 45.100 -0.008 0.000 0.650 119 G HN 0.444 nan 8.290 nan 0.000 0.527 120 L N 1.038 122.254 121.223 -0.012 0.000 2.334 120 L HA 0.546 4.909 4.340 0.040 0.000 0.277 120 L C 1.219 178.081 176.870 -0.013 0.000 1.075 120 L CA -1.147 53.680 54.840 -0.022 0.000 0.804 120 L CB 1.178 43.218 42.059 -0.032 0.000 1.174 120 L HN 0.027 nan 8.230 nan 0.000 0.438 121 I N 2.049 122.607 120.570 -0.020 0.000 2.664 121 I HA -0.071 4.123 4.170 0.040 0.000 0.284 121 I C 1.365 177.467 176.117 -0.025 0.000 1.154 121 I CA 0.258 61.558 61.300 0.000 0.000 1.402 121 I CB 0.781 38.784 38.000 0.004 0.000 1.395 121 I HN 0.820 nan 8.210 nan 0.000 0.545 122 T N 1.595 116.147 114.554 -0.003 0.000 3.040 122 T HA 0.167 4.541 4.350 0.040 0.000 0.252 122 T C 0.688 175.374 174.700 -0.023 0.000 1.064 122 T CA 0.067 62.157 62.100 -0.017 0.000 1.110 122 T CB 0.218 69.083 68.868 -0.005 0.000 0.921 122 T HN 0.555 nan 8.240 nan 0.000 0.480 123 N N 0.533 119.230 118.700 -0.006 0.000 2.324 123 N HA 0.450 5.214 4.740 0.040 0.000 0.285 123 N C -1.964 173.523 175.510 -0.039 0.000 1.076 123 N CA -0.391 52.645 53.050 -0.023 0.000 0.864 123 N CB 2.566 41.049 38.487 -0.006 0.000 1.632 123 N HN 0.239 nan 8.380 nan 0.000 0.478 124 M N 2.236 121.783 119.600 -0.087 0.000 2.213 124 M HA 0.419 4.923 4.480 0.040 0.000 0.286 124 M C -1.767 174.471 176.300 -0.104 0.000 1.008 124 M CA -0.438 54.748 55.300 -0.190 0.000 0.937 124 M CB 1.760 34.260 32.600 -0.166 0.000 1.600 124 M HN 0.402 nan 8.290 nan 0.000 0.450 125 R N 2.916 123.364 120.500 -0.087 0.000 2.575 125 R HA 0.711 5.075 4.340 0.040 0.000 0.293 125 R C -0.523 175.701 176.300 -0.125 0.000 0.983 125 R CA -0.982 55.051 56.100 -0.113 0.000 0.887 125 R CB 2.321 32.534 30.300 -0.145 0.000 1.184 125 R HN 0.842 nan 8.270 nan 0.000 0.445 126 G N 1.764 110.413 108.800 -0.253 0.000 2.461 126 G HA2 0.449 4.433 3.960 0.040 0.000 0.323 126 G HA3 0.449 4.433 3.960 0.040 0.000 0.323 126 G C -1.215 173.354 174.900 -0.552 0.000 1.229 126 G CA -0.444 44.364 45.100 -0.487 0.000 0.941 126 G HN 0.472 nan 8.290 nan 0.000 0.477 127 Y N 3.410 123.485 120.300 -0.376 0.000 2.700 127 Y HA 0.427 4.991 4.550 0.023 0.000 0.333 127 Y C 0.137 176.014 175.900 -0.039 0.000 1.036 127 Y CA -0.561 57.418 58.100 -0.203 0.000 1.287 127 Y CB 0.283 38.658 38.460 -0.142 0.000 1.132 127 Y HN 0.640 nan 8.280 nan 0.000 0.510 128 W N 2.097 123.324 121.300 -0.121 0.000 2.989 128 W HA 0.527 5.208 4.660 0.036 0.000 0.344 128 W C -1.947 174.557 176.519 -0.025 0.000 1.233 128 W CA -1.207 56.112 57.345 -0.043 0.000 1.187 128 W CB 1.195 30.651 29.460 -0.008 0.000 1.443 128 W HN 0.431 nan 8.180 nan 0.000 0.573 129 N N -0.912 117.933 118.700 0.242 0.000 2.774 129 N HA 0.462 5.226 4.740 0.040 0.000 0.264 129 N C 0.059 175.777 175.510 0.346 0.000 1.415 129 N CA -0.968 52.126 53.050 0.073 0.000 0.815 129 N CB 1.617 40.103 38.487 -0.002 0.000 1.514 129 N HN 0.324 nan 8.380 nan 0.000 0.523 130 L N -0.587 120.777 121.223 0.234 0.000 2.131 130 L HA -0.082 4.282 4.340 0.040 0.000 0.210 130 L C 0.639 177.665 176.870 0.259 0.000 1.092 130 L CA 1.269 56.292 54.840 0.307 0.000 0.759 130 L CB -0.376 41.819 42.059 0.227 0.000 0.903 130 L HN 0.620 nan 8.230 nan 0.000 0.435 131 D N -0.387 120.124 120.400 0.185 0.000 2.312 131 D HA -0.104 4.560 4.640 0.040 0.000 0.211 131 D C 2.142 178.533 176.300 0.151 0.000 0.964 131 D CA 1.025 55.118 54.000 0.155 0.000 0.877 131 D CB 0.077 40.940 40.800 0.105 0.000 0.924 131 D HN 0.383 nan 8.370 nan 0.000 0.515 132 M N -0.354 119.347 119.600 0.167 0.000 2.506 132 M HA 0.061 4.565 4.480 0.040 0.000 0.260 132 M C 1.031 177.380 176.300 0.083 0.000 1.104 132 M CA 0.112 55.493 55.300 0.135 0.000 1.112 132 M CB 0.266 32.971 32.600 0.175 0.000 1.401 132 M HN -0.061 nan 8.290 nan 0.000 0.473 133 M N 1.267 120.921 119.600 0.089 0.000 2.243 133 M HA 0.096 4.600 4.480 0.040 0.000 0.341 133 M C 0.018 176.193 176.300 -0.208 0.000 1.130 133 M CA 0.392 55.623 55.300 -0.115 0.000 1.162 133 M CB 0.736 33.276 32.600 -0.100 0.000 1.497 133 M HN 0.092 nan 8.290 nan 0.000 0.456 134 T N 0.947 115.246 114.554 -0.424 0.000 2.907 134 T HA 0.715 5.089 4.350 0.040 0.000 0.292 134 T C -0.958 173.398 174.700 -0.573 0.000 1.043 134 T CA -0.763 61.169 62.100 -0.279 0.000 1.003 134 T CB 1.141 69.945 68.868 -0.107 0.000 1.084 134 T HN 0.467 nan 8.240 nan 0.000 0.483 135 F N -0.045 119.855 119.950 -0.083 0.000 2.563 135 F HA 0.845 5.396 4.527 0.041 0.000 0.316 135 F C 0.766 176.378 175.800 -0.312 0.000 1.076 135 F CA -0.453 57.406 58.000 -0.235 0.000 0.921 135 F CB 2.767 41.715 39.000 -0.086 0.000 1.209 135 F HN 1.173 nan 8.300 nan 0.000 0.462 136 G N 0.000 108.547 108.800 -0.422 0.000 5.446 136 G HA2 0.000 3.984 3.960 0.040 0.000 0.244 136 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 136 G CA 0.000 44.937 45.100 -0.271 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925