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 2cu5_1_C DATA FIRST_RESID 4 DATA SEQUENCE VVRLEVPTPE EGFVNITRKV EAALSGHTGL VYLFVPHTTC GLTVQEGADP DATA SEQUENCE TVAQDLLGRL AELAPRHRPQ DRHLEGNSHA HLKSLLTGVH LLLLAEKGRL DATA SEQUENCE RLGRWQQVFL AEFDGPRVRE VWVRLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.056 176.094 -0.064 0.000 1.182 4 V CA 0.000 62.254 62.300 -0.076 0.000 1.235 4 V CB 0.000 31.722 31.823 -0.168 0.000 1.184 5 V N 4.390 124.307 119.914 0.005 0.000 2.407 5 V HA 0.520 4.640 4.120 -0.000 0.000 0.278 5 V C 0.283 176.429 176.094 0.086 0.000 1.037 5 V CA -0.577 61.739 62.300 0.026 0.000 0.900 5 V CB 1.654 33.498 31.823 0.036 0.000 0.983 5 V HN 0.776 nan 8.190 nan 0.000 0.459 6 R N 4.887 125.439 120.500 0.087 0.000 2.229 6 R HA 0.624 4.964 4.340 -0.000 0.000 0.328 6 R C -1.009 175.380 176.300 0.148 0.000 1.009 6 R CA -0.450 55.763 56.100 0.188 0.000 0.864 6 R CB 1.086 31.488 30.300 0.171 0.000 1.085 6 R HN 0.586 nan 8.270 nan 0.000 0.453 7 L N 2.396 123.716 121.223 0.162 0.000 2.334 7 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 7 L C 0.120 177.047 176.870 0.095 0.000 1.036 7 L CA -0.878 54.022 54.840 0.100 0.000 0.807 7 L CB 1.505 43.609 42.059 0.076 0.000 1.231 7 L HN 0.355 nan 8.230 nan 0.000 0.438 8 E N 2.510 122.748 120.200 0.064 0.000 2.145 8 E HA 0.405 4.755 4.350 -0.000 0.000 0.270 8 E C -1.178 175.437 176.600 0.024 0.000 0.906 8 E CA -0.424 56.006 56.400 0.051 0.000 0.761 8 E CB 2.392 32.119 29.700 0.045 0.000 1.116 8 E HN 0.173 nan 8.360 nan 0.000 0.408 9 V N 5.676 125.594 119.914 0.007 0.000 2.349 9 V HA 0.285 4.405 4.120 -0.000 0.000 0.284 9 V C -2.181 173.890 176.094 -0.037 0.000 1.014 9 V CA -1.858 60.433 62.300 -0.014 0.000 0.826 9 V CB 1.627 33.435 31.823 -0.024 0.000 1.009 9 V HN 0.447 nan 8.190 nan 0.000 0.431 10 P HA 0.288 nan 4.420 nan 0.000 0.275 10 P C -0.293 176.975 177.300 -0.053 0.000 1.227 10 P CA 0.239 63.315 63.100 -0.040 0.000 0.781 10 P CB 1.271 32.957 31.700 -0.023 0.000 0.906 11 T N -0.155 114.354 114.554 -0.075 0.000 2.906 11 T HA 0.686 5.035 4.350 -0.000 0.000 0.295 11 T C -2.755 171.898 174.700 -0.078 0.000 1.075 11 T CA -2.380 59.665 62.100 -0.091 0.000 1.005 11 T CB 1.810 70.590 68.868 -0.146 0.000 1.136 11 T HN 0.215 nan 8.240 nan 0.000 0.498 12 P HA 0.395 nan 4.420 nan 0.000 0.297 12 P C 0.532 177.793 177.300 -0.065 0.000 1.307 12 P CA -0.417 62.650 63.100 -0.055 0.000 0.773 12 P CB 1.185 32.861 31.700 -0.041 0.000 1.265 13 E N -0.719 119.457 120.200 -0.040 0.000 2.097 13 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 13 E C 0.685 177.265 176.600 -0.033 0.000 1.000 13 E CA 1.368 57.751 56.400 -0.028 0.000 0.804 13 E CB 0.197 29.895 29.700 -0.004 0.000 0.740 13 E HN 0.512 nan 8.360 nan 0.000 0.454 14 E N -1.176 118.999 120.200 -0.041 0.000 2.354 14 E HA 0.457 4.807 4.350 -0.000 0.000 0.283 14 E C -1.039 175.507 176.600 -0.090 0.000 0.938 14 E CA -0.283 56.084 56.400 -0.055 0.000 0.777 14 E CB 1.714 31.437 29.700 0.038 0.000 1.222 14 E HN 0.131 nan 8.360 nan 0.000 0.423 15 G N 2.108 110.779 108.800 -0.214 0.000 2.339 15 G HA2 0.254 4.214 3.960 -0.000 0.000 0.302 15 G HA3 0.254 4.214 3.960 -0.000 0.000 0.302 15 G C -1.876 172.809 174.900 -0.360 0.000 1.425 15 G CA -1.021 43.975 45.100 -0.174 0.000 0.899 15 G HN 0.249 nan 8.290 nan 0.000 0.619 16 F N 0.845 120.677 119.950 -0.197 0.000 2.350 16 F HA 0.501 5.028 4.527 -0.000 0.000 0.365 16 F C 0.755 176.557 175.800 0.002 0.000 1.122 16 F CA -0.595 57.259 58.000 -0.243 0.000 1.139 16 F CB 1.884 40.469 39.000 -0.692 0.000 1.220 16 F HN 0.217 nan 8.300 nan 0.000 0.499 17 V N 3.868 123.905 119.914 0.205 0.000 2.406 17 V HA 0.140 4.260 4.120 -0.000 0.000 0.272 17 V C 0.260 176.568 176.094 0.356 0.000 1.043 17 V CA -0.908 61.522 62.300 0.217 0.000 0.915 17 V CB 0.962 32.816 31.823 0.051 0.000 0.988 17 V HN 0.588 nan 8.190 nan 0.000 0.466 18 N N 5.095 123.977 118.700 0.304 0.000 2.431 18 N HA 0.165 4.905 4.740 -0.000 0.000 0.265 18 N C 0.397 175.877 175.510 -0.049 0.000 1.184 18 N CA -0.127 52.911 53.050 -0.019 0.000 0.943 18 N CB 0.862 39.319 38.487 -0.051 0.000 1.080 18 N HN 0.769 nan 8.380 nan 0.000 0.477 19 I N 0.215 120.725 120.570 -0.100 0.000 3.936 19 I HA 0.202 4.372 4.170 -0.000 0.000 0.330 19 I C 0.913 176.985 176.117 -0.075 0.000 1.509 19 I CA -0.445 60.820 61.300 -0.058 0.000 1.126 19 I CB 0.077 38.058 38.000 -0.031 0.000 1.115 19 I HN 0.127 nan 8.210 nan 0.000 0.424 20 T N 1.444 115.922 114.554 -0.127 0.000 2.635 20 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 20 T C 1.963 176.631 174.700 -0.053 0.000 1.040 20 T CA 1.995 64.033 62.100 -0.104 0.000 1.156 20 T CB -0.271 68.516 68.868 -0.135 0.000 0.863 20 T HN 0.463 nan 8.240 nan 0.000 0.430 21 R N 0.630 121.104 120.500 -0.043 0.000 2.115 21 R HA 0.034 4.374 4.340 -0.000 0.000 0.230 21 R C 2.583 178.878 176.300 -0.009 0.000 1.111 21 R CA 1.018 57.106 56.100 -0.020 0.000 0.976 21 R CB -0.165 30.126 30.300 -0.015 0.000 0.870 21 R HN 0.347 nan 8.270 nan 0.000 0.445 22 K N 0.723 121.117 120.400 -0.010 0.000 2.148 22 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 22 K C 1.852 178.456 176.600 0.008 0.000 1.050 22 K CA 0.935 57.223 56.287 0.002 0.000 0.942 22 K CB 0.190 32.692 32.500 0.004 0.000 0.724 22 K HN -0.029 nan 8.250 nan 0.000 0.446 23 V N 1.661 121.576 119.914 0.001 0.000 2.323 23 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 23 V C 1.842 177.946 176.094 0.016 0.000 1.041 23 V CA 1.834 64.141 62.300 0.011 0.000 1.025 23 V CB -0.365 31.459 31.823 0.002 0.000 0.656 23 V HN 0.375 nan 8.190 nan 0.000 0.451 24 E N 0.543 120.749 120.200 0.010 0.000 2.209 24 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 24 E C 2.149 178.761 176.600 0.020 0.000 0.993 24 E CA 1.200 57.610 56.400 0.017 0.000 0.819 24 E CB -0.308 29.396 29.700 0.008 0.000 0.745 24 E HN 0.597 nan 8.360 nan 0.000 0.477 25 A N 0.902 123.731 122.820 0.015 0.000 2.172 25 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 25 A C 2.052 179.647 177.584 0.019 0.000 1.154 25 A CA 1.227 53.274 52.037 0.016 0.000 0.701 25 A CB -0.094 18.914 19.000 0.013 0.000 0.789 25 A HN 0.240 nan 8.150 nan 0.000 0.465 26 A N -1.076 121.757 122.820 0.022 0.000 2.430 26 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 26 A C 1.503 179.098 177.584 0.019 0.000 1.254 26 A CA -0.126 51.924 52.037 0.021 0.000 0.914 26 A CB -0.143 18.872 19.000 0.026 0.000 0.998 26 A HN 0.379 nan 8.150 nan 0.000 0.515 27 L N -0.948 120.294 121.223 0.032 0.000 2.341 27 L HA 0.026 4.366 4.340 -0.000 0.000 0.214 27 L C 0.649 177.560 176.870 0.068 0.000 1.115 27 L CA 0.473 55.344 54.840 0.051 0.000 0.820 27 L CB -0.336 41.775 42.059 0.087 0.000 0.944 27 L HN 0.319 nan 8.230 nan 0.000 0.452 28 S N 0.765 116.495 115.700 0.049 0.000 3.524 28 S HA -0.190 4.280 4.470 -0.000 0.000 0.377 28 S C 1.290 175.931 174.600 0.068 0.000 0.949 28 S CA 0.536 58.764 58.200 0.047 0.000 1.264 28 S CB -1.663 61.558 63.200 0.035 0.000 0.918 28 S HN 0.845 nan 8.310 nan 0.000 0.517 29 G N 0.094 108.933 108.800 0.065 0.000 2.175 29 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.265 29 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.265 29 G C -0.034 174.914 174.900 0.079 0.000 0.979 29 G CA 0.833 45.967 45.100 0.057 0.000 0.663 29 G HN 1.172 nan 8.290 nan 0.000 0.533 30 H N 0.866 119.942 119.070 0.010 0.000 3.034 30 H HA 0.465 5.021 4.556 -0.000 0.000 0.324 30 H C 0.161 175.496 175.328 0.012 0.000 1.015 30 H CA 1.556 57.612 56.048 0.013 0.000 1.429 30 H CB 0.551 30.324 29.762 0.019 0.000 1.429 30 H HN 0.046 nan 8.280 nan 0.000 0.585 31 T N 4.834 119.069 114.554 -0.532 0.000 2.864 31 T HA 0.584 4.934 4.350 -0.000 0.000 0.310 31 T C 0.131 174.448 174.700 -0.639 0.000 1.040 31 T CA 0.117 61.969 62.100 -0.413 0.000 0.977 31 T CB 0.816 69.568 68.868 -0.194 0.000 0.976 31 T HN 0.986 nan 8.240 nan 0.000 0.459 32 G N 2.562 111.059 108.800 -0.505 0.000 2.441 32 G HA2 0.292 4.252 3.960 -0.000 0.000 0.222 32 G HA3 0.292 4.252 3.960 -0.000 0.000 0.222 32 G C -1.821 173.116 174.900 0.060 0.000 1.254 32 G CA -0.981 43.980 45.100 -0.232 0.000 0.959 32 G HN 0.638 nan 8.290 nan 0.000 0.474 33 L N 0.109 121.476 121.223 0.240 0.000 2.379 33 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 33 L C -0.164 176.870 176.870 0.273 0.000 1.084 33 L CA -0.975 53.998 54.840 0.222 0.000 0.802 33 L CB 1.690 43.844 42.059 0.159 0.000 1.175 33 L HN 0.336 nan 8.230 nan 0.000 0.448 34 V N 1.572 121.603 119.914 0.195 0.000 2.525 34 V HA 0.260 4.380 4.120 -0.000 0.000 0.299 34 V C -1.162 175.051 176.094 0.198 0.000 1.034 34 V CA -0.693 61.702 62.300 0.159 0.000 0.863 34 V CB 1.644 33.542 31.823 0.126 0.000 0.999 34 V HN 0.462 nan 8.190 nan 0.000 0.423 35 Y N 5.921 126.271 120.300 0.085 0.000 2.330 35 Y HA 0.777 5.327 4.550 -0.000 0.000 0.336 35 Y C -0.827 175.168 175.900 0.157 0.000 1.036 35 Y CA -0.767 57.410 58.100 0.128 0.000 1.125 35 Y CB 1.246 39.775 38.460 0.116 0.000 1.194 35 Y HN 0.542 nan 8.280 nan 0.000 0.469 36 L N 7.332 128.303 121.223 -0.420 0.000 2.386 36 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 36 L C -1.495 175.135 176.870 -0.401 0.000 0.993 36 L CA -0.922 53.748 54.840 -0.283 0.000 0.819 36 L CB 2.188 44.179 42.059 -0.113 0.000 1.294 36 L HN 0.680 nan 8.230 nan 0.000 0.414 37 F N 2.943 122.679 119.950 -0.356 0.000 2.596 37 F HA 0.630 5.156 4.527 -0.000 0.000 0.311 37 F C -1.018 174.583 175.800 -0.331 0.000 1.116 37 F CA -0.834 56.995 58.000 -0.286 0.000 0.957 37 F CB 1.833 40.751 39.000 -0.138 0.000 1.250 37 F HN 0.104 nan 8.300 nan 0.000 0.444 38 V N 4.203 123.459 119.914 -1.097 0.000 2.384 38 V HA 0.602 4.722 4.120 -0.000 0.000 0.287 38 V C -2.570 172.641 176.094 -1.472 0.000 1.020 38 V CA -1.902 59.822 62.300 -0.960 0.000 0.850 38 V CB 1.271 32.824 31.823 -0.451 0.000 0.987 38 V HN 0.666 nan 8.190 nan 0.000 0.436 39 P HA 0.301 nan 4.420 nan 0.000 0.220 39 P C -0.515 176.215 177.300 -0.950 0.000 1.778 39 P CA 0.414 62.863 63.100 -1.084 0.000 0.912 39 P CB -0.369 30.654 31.700 -1.128 0.000 1.861 40 H N -0.616 118.219 119.070 -0.392 0.000 2.928 40 H HA 0.294 4.850 4.556 -0.000 0.000 0.371 40 H C 1.071 176.285 175.328 -0.189 0.000 1.186 40 H CA -0.353 55.553 56.048 -0.236 0.000 1.134 40 H CB 1.863 31.480 29.762 -0.241 0.000 1.824 40 H HN -0.048 nan 8.280 nan 0.000 0.554 41 T N -3.293 111.267 114.554 0.010 0.000 3.023 41 T HA -0.002 4.348 4.350 -0.000 0.000 0.253 41 T C 0.969 175.570 174.700 -0.165 0.000 1.038 41 T CA 0.508 62.602 62.100 -0.009 0.000 0.962 41 T CB -0.222 68.728 68.868 0.138 0.000 1.018 41 T HN 0.604 nan 8.240 nan 0.000 0.521 42 T N -0.015 114.413 114.554 -0.210 0.000 3.296 42 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 42 T C 0.365 174.999 174.700 -0.109 0.000 1.014 42 T CA -0.315 61.618 62.100 -0.278 0.000 0.920 42 T CB -1.153 67.489 68.868 -0.376 0.000 1.143 42 T HN 0.742 nan 8.240 nan 0.000 0.522 43 C N -1.385 117.863 119.300 -0.086 0.000 3.288 43 C HA 1.020 5.480 4.460 -0.000 0.000 0.318 43 C C 0.297 175.211 174.990 -0.126 0.000 1.356 43 C CA -0.422 58.479 59.018 -0.195 0.000 1.359 43 C CB 1.411 28.963 27.740 -0.312 0.000 1.688 43 C HN 0.636 nan 8.230 nan 0.000 0.467 44 G N 0.076 108.749 108.800 -0.210 0.000 2.921 44 G HA2 0.781 4.741 3.960 -0.000 0.000 0.291 44 G HA3 0.781 4.741 3.960 -0.000 0.000 0.291 44 G C -2.065 172.761 174.900 -0.124 0.000 1.370 44 G CA -0.948 44.097 45.100 -0.091 0.000 0.847 44 G HN 0.962 nan 8.290 nan 0.000 0.532 45 L N -0.101 121.090 121.223 -0.054 0.000 2.381 45 L HA 0.785 5.125 4.340 -0.000 0.000 0.268 45 L C -0.195 176.704 176.870 0.049 0.000 0.997 45 L CA -0.639 54.187 54.840 -0.023 0.000 0.818 45 L CB 2.653 44.670 42.059 -0.069 0.000 1.310 45 L HN 0.705 nan 8.230 nan 0.000 0.416 46 T N 1.334 115.964 114.554 0.127 0.000 2.840 46 T HA 0.586 4.936 4.350 -0.000 0.000 0.317 46 T C -1.742 173.081 174.700 0.206 0.000 1.401 46 T CA -0.332 61.870 62.100 0.170 0.000 1.028 46 T CB 1.849 70.874 68.868 0.262 0.000 1.317 46 T HN 0.167 nan 8.240 nan 0.000 0.495 47 V N 4.380 124.388 119.914 0.157 0.000 2.384 47 V HA 0.727 4.847 4.120 -0.000 0.000 0.287 47 V C -0.277 175.927 176.094 0.183 0.000 1.020 47 V CA -0.475 61.911 62.300 0.143 0.000 0.850 47 V CB 1.399 33.263 31.823 0.068 0.000 0.987 47 V HN 0.797 nan 8.190 nan 0.000 0.436 48 Q N 1.760 121.730 119.800 0.283 0.000 2.737 48 Q HA 0.396 4.736 4.340 -0.000 0.000 0.307 48 Q C -0.882 175.309 176.000 0.318 0.000 0.905 48 Q CA -0.763 55.175 55.803 0.224 0.000 0.753 48 Q CB 2.344 31.119 28.738 0.062 0.000 1.463 48 Q HN 0.852 nan 8.270 nan 0.000 0.455 49 E N -0.597 119.714 120.200 0.185 0.000 2.338 49 E HA 0.398 4.748 4.350 -0.000 0.000 0.272 49 E C 0.142 176.886 176.600 0.240 0.000 1.029 49 E CA 0.393 56.908 56.400 0.193 0.000 0.872 49 E CB 0.561 30.300 29.700 0.065 0.000 1.015 49 E HN 0.744 nan 8.360 nan 0.000 0.417 50 G N 2.962 111.935 108.800 0.290 0.000 2.728 50 G HA2 0.040 4.000 3.960 -0.000 0.000 0.203 50 G HA3 0.040 4.000 3.960 -0.000 0.000 0.203 50 G C 1.240 176.223 174.900 0.139 0.000 1.073 50 G CA 0.642 45.945 45.100 0.338 0.000 0.778 50 G HN 0.625 nan 8.290 nan 0.000 0.553 51 A N 0.829 123.711 122.820 0.103 0.000 1.896 51 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 51 A C 1.319 178.862 177.584 -0.068 0.000 1.206 51 A CA 1.870 53.921 52.037 0.023 0.000 0.647 51 A CB -0.454 18.522 19.000 -0.040 0.000 0.828 51 A HN 0.309 nan 8.150 nan 0.000 0.455 52 D N -0.775 119.541 120.400 -0.141 0.000 2.396 52 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 52 D C -1.571 174.675 176.300 -0.091 0.000 1.121 52 D CA -2.256 51.660 54.000 -0.141 0.000 0.853 52 D CB 1.135 41.810 40.800 -0.208 0.000 1.043 52 D HN 0.126 nan 8.370 nan 0.000 0.500 53 P HA -0.161 nan 4.420 nan 0.000 0.223 53 P C 1.073 178.328 177.300 -0.075 0.000 1.144 53 P CA 1.030 64.102 63.100 -0.047 0.000 0.783 53 P CB -0.076 31.611 31.700 -0.021 0.000 0.771 54 T N -3.649 110.856 114.554 -0.082 0.000 3.072 54 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 54 T C 1.833 176.468 174.700 -0.108 0.000 1.127 54 T CA 0.427 62.478 62.100 -0.081 0.000 1.107 54 T CB -1.154 67.671 68.868 -0.072 0.000 0.910 54 T HN -0.104 nan 8.240 nan 0.000 0.513 55 V N 1.985 121.815 119.914 -0.140 0.000 2.270 55 V HA -0.025 4.095 4.120 -0.000 0.000 0.245 55 V C 3.241 179.180 176.094 -0.257 0.000 1.043 55 V CA 1.669 63.864 62.300 -0.176 0.000 1.014 55 V CB -1.377 30.338 31.823 -0.178 0.000 0.645 55 V HN 0.652 nan 8.190 nan 0.000 0.447 56 A N -1.056 121.559 122.820 -0.342 0.000 1.972 56 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 56 A C 2.174 179.643 177.584 -0.192 0.000 1.169 56 A CA 1.704 53.433 52.037 -0.514 0.000 0.635 56 A CB -0.440 18.243 19.000 -0.528 0.000 0.810 56 A HN 0.631 nan 8.150 nan 0.000 0.446 57 Q N -0.424 119.311 119.800 -0.108 0.000 2.061 57 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 57 Q C 1.407 177.396 176.000 -0.018 0.000 0.984 57 Q CA 1.665 57.449 55.803 -0.032 0.000 0.846 57 Q CB -0.266 28.451 28.738 -0.035 0.000 0.902 57 Q HN 0.602 nan 8.270 nan 0.000 0.421 58 D N 0.444 120.813 120.400 -0.052 0.000 2.183 58 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 58 D C 1.965 178.254 176.300 -0.019 0.000 0.969 58 D CA 0.679 54.658 54.000 -0.035 0.000 0.842 58 D CB -0.111 40.658 40.800 -0.052 0.000 0.957 58 D HN 0.171 nan 8.370 nan 0.000 0.484 59 L N 0.130 121.320 121.223 -0.056 0.000 2.017 59 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 59 L C 2.483 179.449 176.870 0.160 0.000 1.073 59 L CA 0.769 55.606 54.840 -0.004 0.000 0.745 59 L CB -0.336 41.601 42.059 -0.203 0.000 0.894 59 L HN 0.050 nan 8.230 nan 0.000 0.432 60 L N -0.689 120.679 121.223 0.242 0.000 2.046 60 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 60 L C 2.666 179.614 176.870 0.131 0.000 1.077 60 L CA 1.357 56.357 54.840 0.267 0.000 0.747 60 L CB -1.096 41.116 42.059 0.254 0.000 0.896 60 L HN 0.318 nan 8.230 nan 0.000 0.432 61 G N -0.207 108.640 108.800 0.080 0.000 2.421 61 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 61 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 61 G C 1.730 176.651 174.900 0.034 0.000 1.171 61 G CA 0.495 45.621 45.100 0.044 0.000 0.775 61 G HN 0.267 nan 8.290 nan 0.000 0.543 62 R N -0.324 120.195 120.500 0.031 0.000 2.115 62 R HA 0.140 4.480 4.340 -0.000 0.000 0.230 62 R C 2.603 178.914 176.300 0.019 0.000 1.111 62 R CA 0.609 56.721 56.100 0.019 0.000 0.976 62 R CB -0.361 29.947 30.300 0.012 0.000 0.870 62 R HN 0.317 nan 8.270 nan 0.000 0.445 63 L N -0.064 121.180 121.223 0.034 0.000 2.141 63 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 63 L C 2.528 179.389 176.870 -0.016 0.000 1.094 63 L CA 0.939 55.777 54.840 -0.003 0.000 0.763 63 L CB -0.412 41.643 42.059 -0.006 0.000 0.908 63 L HN 0.240 nan 8.230 nan 0.000 0.437 64 A N -0.169 122.662 122.820 0.017 0.000 2.015 64 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 64 A C 2.105 179.695 177.584 0.009 0.000 1.163 64 A CA 1.390 53.441 52.037 0.022 0.000 0.646 64 A CB -0.285 18.735 19.000 0.033 0.000 0.806 64 A HN 0.476 nan 8.150 nan 0.000 0.448 65 E N -0.315 119.889 120.200 0.007 0.000 2.216 65 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 65 E C 1.675 178.274 176.600 -0.001 0.000 0.988 65 E CA 0.618 57.020 56.400 0.004 0.000 0.834 65 E CB -0.136 29.567 29.700 0.004 0.000 0.772 65 E HN 0.613 nan 8.360 nan 0.000 0.479 66 L N -0.065 121.154 121.223 -0.008 0.000 2.270 66 L HA 0.113 4.453 4.340 -0.000 0.000 0.210 66 L C 1.157 178.017 176.870 -0.017 0.000 1.104 66 L CA 0.244 55.076 54.840 -0.014 0.000 0.804 66 L CB 0.245 42.291 42.059 -0.022 0.000 0.937 66 L HN -0.031 nan 8.230 nan 0.000 0.450 67 A N 0.734 123.544 122.820 -0.017 0.000 3.258 67 A HA 0.423 4.743 4.320 -0.000 0.000 0.318 67 A C -2.495 175.113 177.584 0.039 0.000 0.990 67 A CA -1.092 50.945 52.037 0.000 0.000 0.885 67 A CB -0.239 18.733 19.000 -0.047 0.000 1.090 67 A HN -0.121 nan 8.150 nan 0.000 0.479 68 P HA 0.082 nan 4.420 nan 0.000 0.268 68 P C 0.537 177.814 177.300 -0.038 0.000 1.205 68 P CA -0.067 63.032 63.100 -0.002 0.000 0.771 68 P CB 0.978 32.686 31.700 0.013 0.000 0.858 69 R N 0.675 121.073 120.500 -0.170 0.000 2.096 69 R HA -0.131 4.208 4.340 -0.000 0.000 0.235 69 R C 0.972 177.232 176.300 -0.067 0.000 1.127 69 R CA 1.158 57.059 56.100 -0.331 0.000 0.968 69 R CB -0.646 29.394 30.300 -0.433 0.000 0.861 69 R HN 0.651 nan 8.270 nan 0.000 0.440 70 H N 0.745 119.756 119.070 -0.097 0.000 2.800 70 H HA 0.236 4.792 4.556 0.001 0.000 0.291 70 H C -0.769 174.545 175.328 -0.024 0.000 1.076 70 H CA -0.112 55.905 56.048 -0.050 0.000 1.452 70 H CB 0.315 30.050 29.762 -0.046 0.000 1.461 70 H HN -0.100 nan 8.280 nan 0.000 0.488 71 R N 6.049 126.295 120.500 -0.423 0.000 2.695 71 R HA 0.219 4.559 4.340 -0.000 0.000 0.288 71 R C -2.416 173.698 176.300 -0.310 0.000 1.344 71 R CA -1.437 54.461 56.100 -0.337 0.000 1.005 71 R CB 0.932 31.157 30.300 -0.126 0.000 1.233 71 R HN 0.494 nan 8.270 nan 0.000 0.442 72 P HA -0.196 nan 4.420 nan 0.000 0.217 72 P C 0.478 177.722 177.300 -0.094 0.000 1.151 72 P CA 1.254 64.244 63.100 -0.184 0.000 0.849 72 P CB 0.306 31.928 31.700 -0.130 0.000 0.787 73 Q N -1.176 118.574 119.800 -0.084 0.000 2.472 73 Q HA -0.037 4.303 4.340 -0.000 0.000 0.208 73 Q C 0.047 176.029 176.000 -0.029 0.000 0.958 73 Q CA 0.163 55.939 55.803 -0.045 0.000 0.932 73 Q CB -0.344 28.371 28.738 -0.038 0.000 1.007 73 Q HN 0.323 nan 8.270 nan 0.000 0.508 74 D N 0.189 120.570 120.400 -0.032 0.000 2.493 74 D HA -0.031 4.609 4.640 -0.000 0.000 0.240 74 D C 0.715 177.025 176.300 0.017 0.000 1.142 74 D CA 0.391 54.394 54.000 0.005 0.000 0.872 74 D CB 0.935 41.748 40.800 0.021 0.000 1.173 74 D HN -0.071 nan 8.370 nan 0.000 0.467 75 R N 0.652 121.175 120.500 0.038 0.000 2.237 75 R HA 0.010 4.350 4.340 -0.000 0.000 0.195 75 R C 0.294 176.634 176.300 0.066 0.000 0.956 75 R CA 0.207 56.330 56.100 0.037 0.000 1.029 75 R CB -0.212 30.105 30.300 0.030 0.000 0.972 75 R HN 0.418 nan 8.270 nan 0.000 0.493 76 H N 0.958 120.022 119.070 -0.010 0.000 3.092 76 H HA 0.139 4.694 4.556 -0.001 0.000 0.263 76 H C 0.726 176.066 175.328 0.020 0.000 1.611 76 H CA -0.000 56.047 56.048 -0.002 0.000 1.457 76 H CB -0.250 29.504 29.762 -0.014 0.000 1.731 76 H HN 0.050 nan 8.280 nan 0.000 0.532 77 L N 2.523 123.652 121.223 -0.157 0.000 2.456 77 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 77 L C 1.619 178.385 176.870 -0.172 0.000 1.148 77 L CA 0.603 55.370 54.840 -0.123 0.000 0.825 77 L CB -0.139 41.875 42.059 -0.074 0.000 0.937 77 L HN 0.542 nan 8.230 nan 0.000 0.450 78 E N 0.752 120.726 120.200 -0.377 0.000 2.267 78 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 78 E C 1.716 178.270 176.600 -0.076 0.000 0.998 78 E CA 1.060 57.311 56.400 -0.247 0.000 0.830 78 E CB -0.222 29.274 29.700 -0.340 0.000 0.751 78 E HN 0.520 nan 8.360 nan 0.000 0.491 79 G N 0.687 109.472 108.800 -0.026 0.000 2.175 79 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 79 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 79 G C 0.480 175.529 174.900 0.247 0.000 0.982 79 G CA 0.377 45.536 45.100 0.100 0.000 0.641 79 G HN 0.370 nan 8.290 nan 0.000 0.527 80 N N 0.175 119.079 118.700 0.339 0.000 2.275 80 N HA 0.312 5.052 4.740 -0.000 0.000 0.236 80 N C 1.312 177.018 175.510 0.327 0.000 1.154 80 N CA 0.679 53.929 53.050 0.334 0.000 0.866 80 N CB 0.170 38.755 38.487 0.163 0.000 1.093 80 N HN 0.105 nan 8.380 nan 0.000 0.515 81 S N 0.866 116.816 115.700 0.417 0.000 2.399 81 S HA -0.182 4.287 4.470 -0.000 0.000 0.231 81 S C 1.611 176.305 174.600 0.156 0.000 1.022 81 S CA 1.178 59.540 58.200 0.269 0.000 0.983 81 S CB -0.554 62.760 63.200 0.189 0.000 0.803 81 S HN 0.734 nan 8.310 nan 0.000 0.480 82 H N 1.032 120.136 119.070 0.056 0.000 2.387 82 H HA 0.112 4.667 4.556 -0.001 0.000 0.299 82 H C 2.137 177.416 175.328 -0.080 0.000 1.090 82 H CA 1.397 57.434 56.048 -0.019 0.000 1.332 82 H CB -0.887 28.863 29.762 -0.020 0.000 1.386 82 H HN 0.374 nan 8.280 nan 0.000 0.516 83 A N 2.054 124.350 122.820 -0.874 0.000 1.929 83 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 83 A C 2.228 179.597 177.584 -0.358 0.000 1.176 83 A CA 1.080 52.723 52.037 -0.657 0.000 0.628 83 A CB -0.735 17.901 19.000 -0.607 0.000 0.816 83 A HN 0.497 nan 8.150 nan 0.000 0.444 84 H N -1.024 117.926 119.070 -0.199 0.000 2.353 84 H HA -0.117 4.440 4.556 0.001 0.000 0.300 84 H C 2.113 177.362 175.328 -0.132 0.000 1.090 84 H CA 1.886 57.854 56.048 -0.134 0.000 1.327 84 H CB -0.332 29.345 29.762 -0.142 0.000 1.383 84 H HN 0.439 nan 8.280 nan 0.000 0.508 85 L N 1.630 122.835 121.223 -0.029 0.000 2.046 85 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 85 L C 2.116 178.887 176.870 -0.166 0.000 1.077 85 L CA 1.681 56.478 54.840 -0.072 0.000 0.747 85 L CB -0.360 41.664 42.059 -0.059 0.000 0.896 85 L HN -0.031 nan 8.230 nan 0.000 0.432 86 K N -1.060 119.130 120.400 -0.349 0.000 2.097 86 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 86 K C 2.345 178.708 176.600 -0.394 0.000 1.049 86 K CA 1.390 57.277 56.287 -0.665 0.000 0.933 86 K CB -0.318 31.231 32.500 -1.584 0.000 0.717 86 K HN 0.408 nan 8.250 nan 0.000 0.442 87 S N 1.409 117.027 115.700 -0.138 0.000 2.355 87 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 87 S C 1.928 176.556 174.600 0.047 0.000 1.031 87 S CA 0.895 59.154 58.200 0.098 0.000 0.993 87 S CB -0.181 63.050 63.200 0.052 0.000 0.859 87 S HN 0.351 nan 8.310 nan 0.000 0.453 88 L N 0.960 122.188 121.223 0.008 0.000 2.046 88 L HA -0.003 4.336 4.340 -0.000 0.000 0.208 88 L C 2.215 179.098 176.870 0.021 0.000 1.077 88 L CA 1.488 56.342 54.840 0.023 0.000 0.747 88 L CB -0.324 41.743 42.059 0.014 0.000 0.896 88 L HN 0.373 nan 8.230 nan 0.000 0.432 89 L N -0.693 120.524 121.223 -0.010 0.000 2.083 89 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 89 L C 2.381 179.273 176.870 0.038 0.000 1.083 89 L CA 1.693 56.532 54.840 -0.001 0.000 0.752 89 L CB -0.856 41.177 42.059 -0.042 0.000 0.899 89 L HN 0.330 nan 8.230 nan 0.000 0.433 90 T N -1.153 113.442 114.554 0.068 0.000 2.852 90 T HA 0.263 4.613 4.350 -0.000 0.000 0.256 90 T C 0.842 175.596 174.700 0.089 0.000 1.038 90 T CA 0.821 62.995 62.100 0.125 0.000 1.141 90 T CB 0.117 69.133 68.868 0.246 0.000 0.869 90 T HN 0.538 nan 8.240 nan 0.000 0.439 91 G N 0.367 109.214 108.800 0.079 0.000 2.539 91 G HA2 0.006 3.966 3.960 -0.000 0.000 0.686 91 G HA3 0.006 3.966 3.960 -0.000 0.000 0.686 91 G C 0.093 175.014 174.900 0.035 0.000 1.258 91 G CA -0.442 44.698 45.100 0.066 0.000 0.846 91 G HN 0.792 nan 8.290 nan 0.000 0.647 92 V N -1.899 118.045 119.914 0.051 0.000 3.276 92 V HA 0.616 4.736 4.120 -0.000 0.000 0.319 92 V C 0.507 176.579 176.094 -0.037 0.000 1.427 92 V CA 1.154 63.406 62.300 -0.079 0.000 1.102 92 V CB -0.321 31.377 31.823 -0.208 0.000 1.020 92 V HN 1.795 nan 8.190 nan 0.000 0.456 93 H N -0.613 118.453 119.070 -0.006 0.000 3.016 93 H HA 0.816 5.372 4.556 -0.000 0.000 0.362 93 H C -2.253 173.081 175.328 0.011 0.000 1.233 93 H CA -1.222 54.840 56.048 0.023 0.000 1.124 93 H CB 2.125 32.031 29.762 0.240 0.000 1.850 93 H HN 0.195 nan 8.280 nan 0.000 0.549 94 L N 1.745 122.840 121.223 -0.214 0.000 2.415 94 L HA 0.459 4.799 4.340 -0.000 0.000 0.256 94 L C -1.444 175.429 176.870 0.004 0.000 1.010 94 L CA -1.198 53.528 54.840 -0.190 0.000 0.826 94 L CB 2.743 44.741 42.059 -0.102 0.000 1.405 94 L HN 0.449 nan 8.230 nan 0.000 0.410 95 L N 2.518 123.774 121.223 0.055 0.000 2.441 95 L HA 0.683 5.023 4.340 -0.000 0.000 0.270 95 L C -1.456 175.468 176.870 0.090 0.000 0.973 95 L CA 0.067 54.999 54.840 0.153 0.000 0.842 95 L CB 1.579 43.769 42.059 0.217 0.000 1.239 95 L HN 0.396 nan 8.230 nan 0.000 0.406 96 L N 4.330 125.608 121.223 0.091 0.000 2.303 96 L HA 0.619 4.959 4.340 -0.000 0.000 0.256 96 L C -0.890 176.028 176.870 0.081 0.000 1.034 96 L CA -0.922 53.958 54.840 0.066 0.000 0.832 96 L CB 2.221 44.306 42.059 0.044 0.000 1.403 96 L HN 0.436 nan 8.230 nan 0.000 0.419 97 L N 0.922 122.179 121.223 0.057 0.000 2.344 97 L HA 0.862 5.202 4.340 -0.000 0.000 0.272 97 L C -0.206 176.690 176.870 0.044 0.000 1.035 97 L CA -0.387 54.484 54.840 0.051 0.000 0.807 97 L CB 1.808 43.882 42.059 0.025 0.000 1.237 97 L HN 0.727 nan 8.230 nan 0.000 0.442 98 A N 1.841 124.684 122.820 0.038 0.000 2.498 98 A HA 0.657 4.976 4.320 -0.000 0.000 0.298 98 A C -1.250 176.318 177.584 -0.027 0.000 1.075 98 A CA -0.490 51.565 52.037 0.030 0.000 0.714 98 A CB 1.868 20.930 19.000 0.103 0.000 1.299 98 A HN 0.696 nan 8.150 nan 0.000 0.407 99 E N 1.290 121.477 120.200 -0.022 0.000 2.220 99 E HA 0.417 4.767 4.350 -0.000 0.000 0.256 99 E C -1.005 175.579 176.600 -0.026 0.000 0.881 99 E CA -0.599 55.777 56.400 -0.040 0.000 0.766 99 E CB 0.441 30.122 29.700 -0.033 0.000 1.187 99 E HN 0.584 nan 8.360 nan 0.000 0.419 100 K N 2.984 123.362 120.400 -0.035 0.000 3.278 100 K HA -0.273 4.047 4.320 -0.000 0.000 0.270 100 K C 0.584 177.191 176.600 0.010 0.000 0.955 100 K CA 0.664 56.944 56.287 -0.013 0.000 0.723 100 K CB -1.620 30.872 32.500 -0.014 0.000 1.382 100 K HN 1.044 nan 8.250 nan 0.000 0.461 101 G N -0.509 108.311 108.800 0.034 0.000 2.199 101 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 101 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 101 G C -0.161 174.760 174.900 0.036 0.000 0.982 101 G CA 0.302 45.431 45.100 0.049 0.000 0.632 101 G HN 0.237 nan 8.290 nan 0.000 0.529 102 R N -0.073 120.440 120.500 0.021 0.000 2.562 102 R HA 0.604 4.944 4.340 -0.000 0.000 0.298 102 R C 0.491 176.798 176.300 0.012 0.000 0.961 102 R CA -1.028 55.078 56.100 0.011 0.000 0.881 102 R CB 1.044 31.343 30.300 -0.002 0.000 1.159 102 R HN 0.250 nan 8.270 nan 0.000 0.450 103 L N 2.633 123.861 121.223 0.009 0.000 2.455 103 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 103 L C 1.203 178.070 176.870 -0.005 0.000 1.174 103 L CA 0.190 55.035 54.840 0.009 0.000 0.869 103 L CB 0.291 42.349 42.059 -0.001 0.000 1.130 103 L HN 0.259 nan 8.230 nan 0.000 0.474 104 R N 4.859 125.358 120.500 -0.001 0.000 2.308 104 R HA 0.441 4.781 4.340 -0.000 0.000 0.325 104 R C -1.049 175.243 176.300 -0.014 0.000 1.161 104 R CA -0.171 55.921 56.100 -0.012 0.000 1.022 104 R CB 0.026 30.320 30.300 -0.009 0.000 1.091 104 R HN 0.561 nan 8.270 nan 0.000 0.497 105 L N 1.887 123.095 121.223 -0.026 0.000 2.301 105 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 105 L C 0.951 177.793 176.870 -0.047 0.000 1.016 105 L CA -1.286 53.538 54.840 -0.027 0.000 0.821 105 L CB 1.830 43.873 42.059 -0.027 0.000 1.346 105 L HN 0.571 nan 8.230 nan 0.000 0.429 106 G N -0.301 108.474 108.800 -0.042 0.000 2.651 106 G HA2 0.141 4.100 3.960 -0.000 0.000 0.260 106 G HA3 0.141 4.100 3.960 -0.000 0.000 0.260 106 G C 0.665 175.479 174.900 -0.144 0.000 1.216 106 G CA -0.215 44.838 45.100 -0.078 0.000 0.913 106 G HN 0.803 nan 8.290 nan 0.000 0.535 107 R N -0.536 119.793 120.500 -0.285 0.000 2.133 107 R HA -0.154 4.186 4.340 -0.000 0.000 0.245 107 R C 1.095 177.063 176.300 -0.553 0.000 1.137 107 R CA 1.985 57.730 56.100 -0.592 0.000 0.947 107 R CB -0.218 29.511 30.300 -0.951 0.000 0.865 107 R HN 0.687 nan 8.270 nan 0.000 0.437 108 W N 0.646 121.947 121.300 0.003 0.000 2.937 108 W HA 0.306 4.966 4.660 -0.000 0.000 0.435 108 W C -0.371 176.157 176.519 0.015 0.000 0.912 108 W CA -1.016 56.334 57.345 0.008 0.000 2.209 108 W CB 0.568 30.034 29.460 0.010 0.000 1.144 108 W HN 0.098 nan 8.180 nan 0.000 0.762 109 Q N 1.360 121.254 119.800 0.156 0.000 2.312 109 Q HA 0.392 4.732 4.340 -0.000 0.000 0.263 109 Q C -0.072 175.941 176.000 0.021 0.000 0.995 109 Q CA -0.493 55.370 55.803 0.099 0.000 0.853 109 Q CB 2.237 31.006 28.738 0.051 0.000 1.300 109 Q HN -0.014 nan 8.270 nan 0.000 0.448 110 Q N 0.959 120.730 119.800 -0.047 0.000 2.421 110 Q HA 0.460 4.800 4.340 -0.000 0.000 0.280 110 Q C -1.210 174.552 176.000 -0.396 0.000 1.085 110 Q CA -0.698 54.937 55.803 -0.280 0.000 0.807 110 Q CB 2.635 31.083 28.738 -0.484 0.000 1.405 110 Q HN 0.422 nan 8.270 nan 0.000 0.419 111 V N 2.349 122.025 119.914 -0.397 0.000 2.432 111 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 111 V C -0.643 175.220 176.094 -0.386 0.000 1.043 111 V CA -0.136 62.012 62.300 -0.253 0.000 0.925 111 V CB 0.145 31.892 31.823 -0.127 0.000 0.985 111 V HN 0.498 nan 8.190 nan 0.000 0.466 112 F N 4.078 124.062 119.950 0.056 0.000 2.532 112 F HA 0.559 5.086 4.527 -0.000 0.000 0.321 112 F C -0.066 175.740 175.800 0.011 0.000 1.089 112 F CA -0.763 57.285 58.000 0.081 0.000 0.926 112 F CB 1.884 41.031 39.000 0.244 0.000 1.168 112 F HN 0.293 nan 8.300 nan 0.000 0.459 113 L N 3.374 124.690 121.223 0.156 0.000 2.255 113 L HA 0.704 5.044 4.340 -0.000 0.000 0.289 113 L C -0.343 176.412 176.870 -0.191 0.000 1.046 113 L CA -0.564 54.251 54.840 -0.042 0.000 0.816 113 L CB 0.556 42.570 42.059 -0.075 0.000 1.197 113 L HN 0.772 nan 8.230 nan 0.000 0.427 114 A N 4.430 127.016 122.820 -0.390 0.000 2.415 114 A HA 0.293 4.613 4.320 -0.000 0.000 0.309 114 A C -0.133 176.700 177.584 -1.251 0.000 1.356 114 A CA -0.417 51.028 52.037 -0.988 0.000 0.998 114 A CB 0.178 18.541 19.000 -1.063 0.000 1.145 114 A HN 0.738 nan 8.150 nan 0.000 0.545 115 E N 2.063 121.677 120.200 -0.977 0.000 2.229 115 E HA 0.507 4.857 4.350 -0.000 0.000 0.283 115 E C -0.752 175.383 176.600 -0.775 0.000 1.030 115 E CA -0.132 55.826 56.400 -0.735 0.000 0.836 115 E CB 0.234 29.694 29.700 -0.400 0.000 1.068 115 E HN 0.492 nan 8.360 nan 0.000 0.401 116 F N 1.934 121.734 119.950 -0.250 0.000 2.746 116 F HA 0.292 4.819 4.527 0.001 0.000 0.320 116 F C 0.409 176.093 175.800 -0.194 0.000 1.097 116 F CA -0.437 57.428 58.000 -0.225 0.000 1.195 116 F CB 0.739 39.574 39.000 -0.274 0.000 1.056 116 F HN 0.422 nan 8.300 nan 0.000 0.562 117 D N 0.103 120.467 120.400 -0.059 0.000 3.100 117 D HA 0.307 4.947 4.640 -0.000 0.000 0.350 117 D C 0.413 176.664 176.300 -0.082 0.000 1.310 117 D CA 0.104 54.069 54.000 -0.058 0.000 0.741 117 D CB -0.121 40.611 40.800 -0.113 0.000 1.248 117 D HN 0.139 nan 8.370 nan 0.000 0.527 118 G N 0.519 109.270 108.800 -0.082 0.000 2.606 118 G HA2 0.586 4.546 3.960 -0.000 0.000 0.262 118 G HA3 0.586 4.546 3.960 -0.000 0.000 0.262 118 G C -2.438 172.432 174.900 -0.050 0.000 1.394 118 G CA -1.066 43.980 45.100 -0.090 0.000 1.044 118 G HN 0.138 nan 8.290 nan 0.000 0.553 119 P HA 0.429 nan 4.420 nan 0.000 0.282 119 P C -0.897 176.360 177.300 -0.072 0.000 1.249 119 P CA -0.170 62.892 63.100 -0.063 0.000 0.806 119 P CB 1.843 33.517 31.700 -0.044 0.000 0.984 120 R N 0.609 121.052 120.500 -0.094 0.000 2.844 120 R HA 0.588 4.928 4.340 -0.000 0.000 0.264 120 R C -1.230 175.011 176.300 -0.097 0.000 1.077 120 R CA -1.118 54.922 56.100 -0.099 0.000 0.953 120 R CB 1.017 31.229 30.300 -0.147 0.000 1.272 120 R HN 0.114 nan 8.270 nan 0.000 0.447 121 V N 2.929 122.792 119.914 -0.086 0.000 2.293 121 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 121 V C -0.125 175.916 176.094 -0.088 0.000 1.021 121 V CA -0.707 61.557 62.300 -0.061 0.000 0.815 121 V CB 0.941 32.751 31.823 -0.021 0.000 1.025 121 V HN 0.448 nan 8.190 nan 0.000 0.448 122 R N 2.946 123.371 120.500 -0.126 0.000 2.532 122 R HA 0.588 4.927 4.340 -0.000 0.000 0.272 122 R C -0.129 176.204 176.300 0.055 0.000 1.032 122 R CA -0.516 55.483 56.100 -0.168 0.000 1.089 122 R CB 1.417 31.542 30.300 -0.291 0.000 1.098 122 R HN 0.627 nan 8.270 nan 0.000 0.526 123 E N 0.632 121.010 120.200 0.297 0.000 2.207 123 E HA 0.442 4.792 4.350 -0.000 0.000 0.270 123 E C -0.872 175.732 176.600 0.007 0.000 0.927 123 E CA -0.897 55.598 56.400 0.158 0.000 0.799 123 E CB 2.478 32.277 29.700 0.166 0.000 1.172 123 E HN 0.086 nan 8.360 nan 0.000 0.404 124 V N 2.625 122.558 119.914 0.031 0.000 2.577 124 V HA 0.271 4.391 4.120 -0.000 0.000 0.303 124 V C -1.071 175.145 176.094 0.203 0.000 1.042 124 V CA -0.938 61.352 62.300 -0.017 0.000 0.872 124 V CB 1.310 33.135 31.823 0.003 0.000 0.998 124 V HN 0.590 nan 8.190 nan 0.000 0.423 125 W N 3.773 125.112 121.300 0.064 0.000 2.417 125 W HA 0.716 5.376 4.660 0.000 0.000 0.317 125 W C -0.431 176.133 176.519 0.076 0.000 1.121 125 W CA -1.081 56.324 57.345 0.101 0.000 1.208 125 W CB 1.414 30.990 29.460 0.193 0.000 1.253 125 W HN 0.258 nan 8.180 nan 0.000 0.533 126 V N 4.221 124.305 119.914 0.283 0.000 2.540 126 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 126 V C -0.180 176.013 176.094 0.165 0.000 1.035 126 V CA -1.250 61.158 62.300 0.180 0.000 0.873 126 V CB 1.911 33.797 31.823 0.104 0.000 0.992 126 V HN 0.483 nan 8.190 nan 0.000 0.428 127 R N 4.039 124.658 120.500 0.198 0.000 2.574 127 R HA 0.673 5.013 4.340 -0.000 0.000 0.288 127 R C -1.727 174.604 176.300 0.051 0.000 1.004 127 R CA -0.709 55.467 56.100 0.126 0.000 0.895 127 R CB 1.703 32.111 30.300 0.179 0.000 1.191 127 R HN 0.715 nan 8.270 nan 0.000 0.444 128 L N 6.354 127.524 121.223 -0.088 0.000 2.312 128 L HA 0.583 4.923 4.340 -0.000 0.000 0.281 128 L C -0.091 176.696 176.870 -0.138 0.000 1.070 128 L CA -0.725 53.947 54.840 -0.280 0.000 0.805 128 L CB 1.118 42.802 42.059 -0.625 0.000 1.174 128 L HN 0.576 nan 8.230 nan 0.000 0.434 129 L N 0.000 121.213 121.223 -0.016 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.887 54.840 0.078 0.000 0.813 129 L CB 0.000 42.087 42.059 0.047 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502