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 3h6i_1_O DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.202 63.200 0.004 0.000 0.593 9 P HA -0.181 nan 4.420 nan 0.000 0.218 9 P C 1.560 178.873 177.300 0.021 0.000 1.152 9 P CA 1.368 64.474 63.100 0.010 0.000 0.857 9 P CB 0.174 31.882 31.700 0.014 0.000 0.787 10 E N -0.743 119.471 120.200 0.024 0.000 2.072 10 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 10 E C 2.106 178.727 176.600 0.036 0.000 0.985 10 E CA 1.045 57.465 56.400 0.033 0.000 0.801 10 E CB -0.295 29.422 29.700 0.028 0.000 0.750 10 E HN 0.443 nan 8.360 nan 0.000 0.452 11 Q N -0.105 119.709 119.800 0.024 0.000 2.187 11 Q HA -0.032 4.307 4.340 -0.000 0.000 0.199 11 Q C 2.046 178.056 176.000 0.017 0.000 0.957 11 Q CA 0.834 56.650 55.803 0.022 0.000 0.857 11 Q CB 0.070 28.816 28.738 0.013 0.000 0.929 11 Q HN 0.180 nan 8.270 nan 0.000 0.453 12 A N 0.751 123.574 122.820 0.005 0.000 1.877 12 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 12 A C 2.010 179.582 177.584 -0.021 0.000 1.186 12 A CA 1.291 53.316 52.037 -0.019 0.000 0.620 12 A CB -0.543 18.438 19.000 -0.033 0.000 0.822 12 A HN 0.415 nan 8.150 nan 0.000 0.443 13 M N -1.467 118.146 119.600 0.022 0.000 2.296 13 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 13 M C 2.343 178.751 176.300 0.180 0.000 1.064 13 M CA 1.256 56.617 55.300 0.102 0.000 1.109 13 M CB -0.232 32.464 32.600 0.159 0.000 1.396 13 M HN 0.466 nan 8.290 nan 0.000 0.430 14 R N -0.146 120.421 120.500 0.112 0.000 2.100 14 R HA -0.079 4.260 4.340 -0.000 0.000 0.220 14 R C 1.745 178.097 176.300 0.086 0.000 1.091 14 R CA 1.062 57.229 56.100 0.111 0.000 0.986 14 R CB 0.089 30.433 30.300 0.073 0.000 0.888 14 R HN 0.437 nan 8.270 nan 0.000 0.444 15 E N -0.158 120.070 120.200 0.047 0.000 2.106 15 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 15 E C 2.086 178.693 176.600 0.011 0.000 0.984 15 E CA 0.894 57.306 56.400 0.020 0.000 0.806 15 E CB 0.118 29.818 29.700 -0.000 0.000 0.750 15 E HN 0.269 nan 8.360 nan 0.000 0.458 16 R N 0.344 120.845 120.500 0.001 0.000 2.075 16 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 16 R C 2.552 178.926 176.300 0.124 0.000 1.126 16 R CA 1.163 57.244 56.100 -0.031 0.000 0.963 16 R CB -0.144 29.979 30.300 -0.295 0.000 0.858 16 R HN -0.024 nan 8.270 nan 0.000 0.435 17 S N 0.760 116.623 115.700 0.272 0.000 2.370 17 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 17 S C 1.686 176.252 174.600 -0.058 0.000 1.033 17 S CA 1.155 59.510 58.200 0.259 0.000 1.011 17 S CB -0.088 63.330 63.200 0.362 0.000 0.852 17 S HN 0.274 nan 8.310 nan 0.000 0.457 18 E N 1.103 121.303 120.200 0.000 0.000 2.072 18 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 18 E C 2.111 178.668 176.600 -0.071 0.000 0.985 18 E CA 0.439 56.819 56.400 -0.033 0.000 0.801 18 E CB -0.532 29.169 29.700 0.002 0.000 0.750 18 E HN 0.429 nan 8.360 nan 0.000 0.452 19 L N 0.459 121.647 121.223 -0.058 0.000 2.042 19 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 19 L C 2.247 179.061 176.870 -0.093 0.000 1.076 19 L CA 1.657 56.465 54.840 -0.054 0.000 0.749 19 L CB -0.213 41.828 42.059 -0.031 0.000 0.893 19 L HN 0.069 nan 8.230 nan 0.000 0.432 20 A N -0.412 122.298 122.820 -0.184 0.000 1.872 20 A HA -0.219 4.101 4.320 -0.000 0.000 0.214 20 A C 2.424 179.808 177.584 -0.333 0.000 1.187 20 A CA 1.473 53.333 52.037 -0.294 0.000 0.614 20 A CB -0.636 18.025 19.000 -0.565 0.000 0.826 20 A HN 0.438 nan 8.150 nan 0.000 0.442 21 R N 0.006 120.251 120.500 -0.424 0.000 2.105 21 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 21 R C 2.028 178.280 176.300 -0.080 0.000 1.135 21 R CA 1.880 57.856 56.100 -0.207 0.000 0.967 21 R CB -0.217 30.012 30.300 -0.118 0.000 0.861 21 R HN 0.532 nan 8.270 nan 0.000 0.442 22 K N -1.106 119.250 120.400 -0.073 0.000 2.057 22 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 22 K C 2.017 178.606 176.600 -0.018 0.000 1.050 22 K CA 1.277 57.545 56.287 -0.031 0.000 0.935 22 K CB -0.210 32.274 32.500 -0.026 0.000 0.715 22 K HN 0.318 nan 8.250 nan 0.000 0.439 23 G N 1.127 109.913 108.800 -0.025 0.000 2.422 23 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 23 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 23 G C 1.471 176.384 174.900 0.022 0.000 1.140 23 G CA 0.531 45.631 45.100 0.000 0.000 0.775 23 G HN 0.126 nan 8.290 nan 0.000 0.545 24 I N 1.228 121.807 120.570 0.016 0.000 2.286 24 I HA -0.050 4.120 4.170 -0.000 0.000 0.245 24 I C 3.205 179.344 176.117 0.037 0.000 1.104 24 I CA 0.839 62.165 61.300 0.043 0.000 1.397 24 I CB -0.137 37.897 38.000 0.056 0.000 1.072 24 I HN 0.201 nan 8.210 nan 0.000 0.417 25 A N 0.632 123.466 122.820 0.023 0.000 1.972 25 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 25 A C 2.425 180.023 177.584 0.023 0.000 1.169 25 A CA 1.462 53.513 52.037 0.023 0.000 0.635 25 A CB -0.604 18.406 19.000 0.015 0.000 0.810 25 A HN 0.340 nan 8.150 nan 0.000 0.446 26 R N -0.664 119.850 120.500 0.023 0.000 2.193 26 R HA 0.176 4.516 4.340 -0.000 0.000 0.213 26 R C 0.946 177.267 176.300 0.035 0.000 1.055 26 R CA 0.650 56.764 56.100 0.024 0.000 0.995 26 R CB -0.202 30.110 30.300 0.020 0.000 0.893 26 R HN 0.498 nan 8.270 nan 0.000 0.459 27 A N 1.186 124.035 122.820 0.048 0.000 2.271 27 A HA 0.300 4.620 4.320 -0.000 0.000 0.288 27 A C -0.430 177.188 177.584 0.057 0.000 1.094 27 A CA -0.583 51.494 52.037 0.067 0.000 0.828 27 A CB 0.508 19.570 19.000 0.103 0.000 1.091 27 A HN 0.056 nan 8.150 nan 0.000 0.493 28 K N 0.663 121.102 120.400 0.066 0.000 2.336 28 K HA 0.241 4.561 4.320 -0.000 0.000 0.262 28 K C 0.105 176.729 176.600 0.040 0.000 0.992 28 K CA 0.232 56.550 56.287 0.051 0.000 0.927 28 K CB 0.472 33.007 32.500 0.059 0.000 0.956 28 K HN 0.626 nan 8.250 nan 0.000 0.495 29 S N 0.328 116.045 115.700 0.027 0.000 2.578 29 S HA 0.481 4.951 4.470 -0.000 0.000 0.283 29 S C -0.331 174.277 174.600 0.013 0.000 1.195 29 S CA -0.886 57.324 58.200 0.017 0.000 1.050 29 S CB 1.351 64.559 63.200 0.014 0.000 1.012 29 S HN 0.278 nan 8.310 nan 0.000 0.511 30 V N 2.177 122.094 119.914 0.004 0.000 2.789 30 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 30 V C -0.719 175.393 176.094 0.030 0.000 1.073 30 V CA -0.701 61.606 62.300 0.012 0.000 0.921 30 V CB 1.970 33.775 31.823 -0.029 0.000 1.009 30 V HN 0.622 nan 8.190 nan 0.000 0.426 31 V N 2.572 122.520 119.914 0.057 0.000 2.588 31 V HA 0.882 5.002 4.120 -0.000 0.000 0.304 31 V C -0.079 176.072 176.094 0.094 0.000 1.042 31 V CA -0.335 61.999 62.300 0.058 0.000 0.877 31 V CB 1.992 33.824 31.823 0.014 0.000 0.996 31 V HN 1.103 nan 8.190 nan 0.000 0.425 32 A N 6.112 128.976 122.820 0.073 0.000 2.335 32 A HA 0.962 5.282 4.320 -0.000 0.000 0.304 32 A C -1.195 176.365 177.584 -0.039 0.000 1.118 32 A CA -0.432 51.594 52.037 -0.019 0.000 0.757 32 A CB 1.139 20.153 19.000 0.024 0.000 1.188 32 A HN 1.076 nan 8.150 nan 0.000 0.460 33 L N -0.087 121.090 121.223 -0.076 0.000 2.424 33 L HA 0.974 5.314 4.340 -0.000 0.000 0.258 33 L C -0.056 176.861 176.870 0.078 0.000 0.995 33 L CA -0.936 53.917 54.840 0.022 0.000 0.821 33 L CB 1.453 43.563 42.059 0.085 0.000 1.383 33 L HN 0.788 nan 8.230 nan 0.000 0.410 34 A N 1.433 124.342 122.820 0.149 0.000 2.366 34 A HA 0.686 5.006 4.320 -0.000 0.000 0.272 34 A C -0.743 177.057 177.584 0.361 0.000 1.135 34 A CA -0.028 52.131 52.037 0.202 0.000 0.804 34 A CB -0.149 18.953 19.000 0.169 0.000 1.064 34 A HN 1.046 nan 8.150 nan 0.000 0.499 35 Y N -0.702 119.650 120.300 0.087 0.000 2.876 35 Y HA 0.686 5.236 4.550 -0.000 0.000 0.317 35 Y C 1.111 177.031 175.900 0.034 0.000 1.369 35 Y CA -0.338 57.800 58.100 0.063 0.000 1.101 35 Y CB 0.750 39.232 38.460 0.036 0.000 1.346 35 Y HN 0.605 nan 8.280 nan 0.000 0.505 36 A N 0.669 123.430 122.820 -0.099 0.000 1.877 36 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 36 A C 1.888 179.214 177.584 -0.429 0.000 1.186 36 A CA 1.794 53.719 52.037 -0.187 0.000 0.620 36 A CB -1.690 17.302 19.000 -0.013 0.000 0.822 36 A HN 1.166 nan 8.150 nan 0.000 0.443 37 G N -2.193 106.082 108.800 -0.874 0.000 3.088 37 G HA2 0.448 4.408 3.960 -0.000 0.000 0.212 37 G HA3 0.448 4.408 3.960 -0.000 0.000 0.212 37 G C 0.726 175.192 174.900 -0.723 0.000 1.173 37 G CA 0.796 45.498 45.100 -0.663 0.000 0.779 37 G HN 1.453 nan 8.290 nan 0.000 0.540 38 G N -1.335 106.906 108.800 -0.931 0.000 2.249 38 G HA2 0.137 4.097 3.960 -0.000 0.000 0.089 38 G HA3 0.137 4.097 3.960 -0.000 0.000 0.089 38 G C -1.288 173.485 174.900 -0.211 0.000 1.206 38 G CA -0.016 44.840 45.100 -0.405 0.000 1.190 38 G HN 0.599 nan 8.290 nan 0.000 0.454 39 V N 0.897 120.821 119.914 0.018 0.000 2.680 39 V HA 0.789 4.909 4.120 -0.000 0.000 0.309 39 V C -0.657 175.463 176.094 0.045 0.000 1.052 39 V CA -0.570 61.734 62.300 0.007 0.000 0.908 39 V CB 1.623 33.316 31.823 -0.216 0.000 1.001 39 V HN 1.010 nan 8.190 nan 0.000 0.431 40 L N 4.216 125.392 121.223 -0.079 0.000 2.362 40 L HA 0.741 5.081 4.340 -0.000 0.000 0.275 40 L C -1.472 175.251 176.870 -0.245 0.000 0.998 40 L CA 0.120 54.882 54.840 -0.130 0.000 0.820 40 L CB 1.471 43.423 42.059 -0.179 0.000 1.270 40 L HN 0.462 nan 8.230 nan 0.000 0.415 41 F N 4.618 124.593 119.950 0.041 0.000 2.467 41 F HA 0.716 5.243 4.527 -0.000 0.000 0.336 41 F C -0.372 175.437 175.800 0.016 0.000 1.123 41 F CA -0.747 57.280 58.000 0.045 0.000 0.964 41 F CB 2.121 41.178 39.000 0.093 0.000 1.136 41 F HN 0.127 nan 8.300 nan 0.000 0.447 42 V N 2.721 122.754 119.914 0.198 0.000 2.623 42 V HA 0.875 4.995 4.120 -0.000 0.000 0.304 42 V C -0.642 175.506 176.094 0.090 0.000 1.054 42 V CA -0.830 61.533 62.300 0.104 0.000 0.882 42 V CB 1.528 33.376 31.823 0.042 0.000 1.002 42 V HN 0.915 nan 8.190 nan 0.000 0.424 43 A N 3.216 126.080 122.820 0.074 0.000 2.435 43 A HA 0.785 5.105 4.320 -0.000 0.000 0.304 43 A C -0.548 177.064 177.584 0.046 0.000 1.064 43 A CA -0.705 51.365 52.037 0.055 0.000 0.727 43 A CB 1.336 20.368 19.000 0.052 0.000 1.284 43 A HN 0.793 nan 8.150 nan 0.000 0.415 44 E N 1.473 121.696 120.200 0.039 0.000 2.104 44 E HA 0.208 4.558 4.350 -0.000 0.000 0.278 44 E C -0.959 175.669 176.600 0.048 0.000 1.127 44 E CA -0.029 56.392 56.400 0.036 0.000 0.897 44 E CB 0.402 30.120 29.700 0.030 0.000 1.043 44 E HN 0.427 nan 8.360 nan 0.000 0.410 45 N N 4.319 123.047 118.700 0.046 0.000 2.594 45 N HA 0.144 4.884 4.740 -0.000 0.000 0.280 45 N C -2.181 173.349 175.510 0.034 0.000 1.156 45 N CA -1.825 51.256 53.050 0.052 0.000 0.831 45 N CB 1.304 39.836 38.487 0.074 0.000 1.379 45 N HN 0.140 nan 8.380 nan 0.000 0.536 46 P HA -0.047 nan 4.420 nan 0.000 0.221 46 P C 0.382 177.683 177.300 0.002 0.000 1.150 46 P CA 0.422 63.528 63.100 0.010 0.000 0.800 46 P CB 0.392 32.095 31.700 0.005 0.000 0.787 47 S N 0.479 116.177 115.700 -0.004 0.000 2.564 47 S HA 0.097 4.567 4.470 -0.000 0.000 0.278 47 S C 1.500 176.096 174.600 -0.007 0.000 1.333 47 S CA -0.576 57.610 58.200 -0.023 0.000 1.048 47 S CB 0.472 63.635 63.200 -0.062 0.000 0.900 47 S HN 0.149 nan 8.310 nan 0.000 0.505 48 R N 1.917 122.409 120.500 -0.013 0.000 2.254 48 R HA 0.139 4.479 4.340 -0.000 0.000 0.195 48 R C 1.399 177.702 176.300 0.004 0.000 0.957 48 R CA 0.876 56.977 56.100 0.002 0.000 1.024 48 R CB -0.226 30.073 30.300 -0.001 0.000 0.952 48 R HN 0.613 nan 8.270 nan 0.000 0.484 49 S N 0.357 116.044 115.700 -0.021 0.000 2.619 49 S HA 0.253 4.723 4.470 -0.000 0.000 0.238 49 S C 0.702 175.276 174.600 -0.044 0.000 1.068 49 S CA -0.602 57.585 58.200 -0.022 0.000 0.926 49 S CB 0.170 63.347 63.200 -0.038 0.000 0.864 49 S HN 0.088 nan 8.310 nan 0.000 0.493 50 L N 3.032 124.177 121.223 -0.130 0.000 2.328 50 L HA 0.405 4.745 4.340 -0.000 0.000 0.280 50 L C -0.303 176.597 176.870 0.049 0.000 1.111 50 L CA -0.276 54.395 54.840 -0.283 0.000 0.909 50 L CB 0.403 42.032 42.059 -0.717 0.000 1.277 50 L HN 0.229 nan 8.230 nan 0.000 0.433 51 Q N 2.300 122.262 119.800 0.271 0.000 2.288 51 Q HA 0.170 4.510 4.340 -0.000 0.000 0.254 51 Q C 0.406 176.720 176.000 0.524 0.000 0.932 51 Q CA -0.053 55.951 55.803 0.334 0.000 0.902 51 Q CB 1.680 30.566 28.738 0.246 0.000 1.203 51 Q HN 0.439 nan 8.270 nan 0.000 0.415 52 K N 1.477 122.095 120.400 0.362 0.000 2.367 52 K HA 0.258 4.578 4.320 -0.000 0.000 0.195 52 K C 0.044 176.685 176.600 0.068 0.000 1.060 52 K CA 0.324 56.757 56.287 0.243 0.000 1.022 52 K CB 0.744 33.294 32.500 0.085 0.000 0.894 52 K HN 0.470 nan 8.250 nan 0.000 0.540 53 I N 0.443 121.081 120.570 0.114 0.000 2.530 53 I HA 0.222 4.392 4.170 -0.000 0.000 0.297 53 I C -0.437 175.748 176.117 0.112 0.000 1.011 53 I CA -0.677 60.639 61.300 0.027 0.000 1.107 53 I CB 2.098 40.112 38.000 0.024 0.000 1.285 53 I HN -0.143 nan 8.210 nan 0.000 0.436 54 S N 3.573 119.236 115.700 -0.062 0.000 2.567 54 S HA 0.258 4.728 4.470 -0.000 0.000 0.270 54 S C -1.216 172.820 174.600 -0.940 0.000 1.152 54 S CA -0.740 57.191 58.200 -0.448 0.000 0.835 54 S CB 1.616 64.697 63.200 -0.199 0.000 1.115 54 S HN 0.679 nan 8.310 nan 0.000 0.459 55 E N 2.047 121.402 120.200 -1.408 0.000 2.373 55 E HA 0.336 4.686 4.350 -0.000 0.000 0.267 55 E C 0.102 176.525 176.600 -0.296 0.000 1.032 55 E CA -0.170 55.706 56.400 -0.872 0.000 0.889 55 E CB 0.551 29.889 29.700 -0.603 0.000 0.984 55 E HN 0.638 nan 8.360 nan 0.000 0.425 56 L N 3.094 124.284 121.223 -0.055 0.000 2.588 56 L HA 0.276 4.616 4.340 -0.000 0.000 0.194 56 L C 0.019 177.005 176.870 0.193 0.000 1.070 56 L CA -0.092 54.789 54.840 0.068 0.000 0.852 56 L CB 0.399 42.562 42.059 0.172 0.000 1.199 56 L HN 0.591 nan 8.230 nan 0.000 0.486 57 Y N -0.704 119.623 120.300 0.045 0.000 2.896 57 Y HA 0.165 4.714 4.550 -0.000 0.000 0.317 57 Y C 0.321 176.268 175.900 0.078 0.000 1.444 57 Y CA -0.939 57.197 58.100 0.060 0.000 1.084 57 Y CB 0.811 39.317 38.460 0.077 0.000 1.382 57 Y HN -0.087 nan 8.280 nan 0.000 0.471 58 D N 0.055 120.396 120.400 -0.099 0.000 2.104 58 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 58 D C 1.199 177.540 176.300 0.068 0.000 0.994 58 D CA 1.599 55.573 54.000 -0.044 0.000 0.830 58 D CB 0.169 40.939 40.800 -0.049 0.000 0.959 58 D HN 0.284 nan 8.370 nan 0.000 0.452 59 R N -0.030 120.527 120.500 0.095 0.000 2.437 59 R HA 0.256 4.595 4.340 -0.000 0.000 0.257 59 R C -0.206 176.194 176.300 0.166 0.000 0.927 59 R CA -0.163 55.973 56.100 0.061 0.000 1.078 59 R CB 0.482 30.701 30.300 -0.135 0.000 1.161 59 R HN 0.047 nan 8.270 nan 0.000 0.529 60 V N 0.254 120.306 119.914 0.231 0.000 2.459 60 V HA 0.748 4.868 4.120 -0.000 0.000 0.295 60 V C 0.544 176.821 176.094 0.304 0.000 1.029 60 V CA -0.900 61.565 62.300 0.275 0.000 0.874 60 V CB 1.821 33.804 31.823 0.268 0.000 0.985 60 V HN 0.269 nan 8.190 nan 0.000 0.438 61 G N 2.299 111.334 108.800 0.393 0.000 2.600 61 G HA2 0.764 4.723 3.960 -0.000 0.000 0.303 61 G HA3 0.764 4.723 3.960 -0.000 0.000 0.303 61 G C -1.853 173.257 174.900 0.350 0.000 1.253 61 G CA -0.557 44.784 45.100 0.402 0.000 0.974 61 G HN 0.523 nan 8.290 nan 0.000 0.483 62 F N 0.269 120.144 119.950 -0.125 0.000 2.576 62 F HA 0.769 5.296 4.527 -0.000 0.000 0.313 62 F C -0.322 175.225 175.800 -0.421 0.000 1.078 62 F CA -0.637 57.268 58.000 -0.159 0.000 0.921 62 F CB 2.323 41.257 39.000 -0.110 0.000 1.232 62 F HN 0.807 nan 8.300 nan 0.000 0.459 63 A N 3.526 125.813 122.820 -0.888 0.000 2.547 63 A HA 0.945 5.265 4.320 -0.000 0.000 0.297 63 A C -1.869 175.140 177.584 -0.959 0.000 1.056 63 A CA -0.073 51.532 52.037 -0.720 0.000 0.688 63 A CB 1.235 20.043 19.000 -0.320 0.000 1.282 63 A HN 1.659 nan 8.150 nan 0.000 0.400 64 A N 0.256 122.561 122.820 -0.858 0.000 2.594 64 A HA 1.043 5.363 4.320 -0.000 0.000 0.291 64 A C -0.517 176.577 177.584 -0.818 0.000 1.105 64 A CA -0.085 51.397 52.037 -0.926 0.000 0.694 64 A CB 1.409 19.686 19.000 -1.206 0.000 1.291 64 A HN 2.634 nan 8.150 nan 0.000 0.410 65 A N -0.385 122.108 122.820 -0.545 0.000 2.486 65 A HA 0.999 5.319 4.320 -0.000 0.000 0.300 65 A C 0.205 177.796 177.584 0.012 0.000 1.048 65 A CA 0.308 52.209 52.037 -0.226 0.000 0.696 65 A CB 1.176 20.117 19.000 -0.098 0.000 1.278 65 A HN 2.861 nan 8.150 nan 0.000 0.405 66 G N 0.636 109.585 108.800 0.248 0.000 2.250 66 G HA2 0.165 4.125 3.960 -0.000 0.000 0.252 66 G HA3 0.165 4.125 3.960 -0.000 0.000 0.252 66 G C -0.693 174.430 174.900 0.372 0.000 1.325 66 G CA -0.432 44.842 45.100 0.290 0.000 1.091 66 G HN 0.817 nan 8.290 nan 0.000 0.476 67 K N 0.564 121.079 120.400 0.192 0.000 2.378 67 K HA 0.395 4.714 4.320 -0.000 0.000 0.288 67 K C 1.252 177.674 176.600 -0.298 0.000 1.057 67 K CA -0.258 56.030 56.287 0.003 0.000 0.971 67 K CB 0.158 32.615 32.500 -0.072 0.000 0.975 67 K HN 0.423 nan 8.250 nan 0.000 0.475 68 F N 5.095 124.690 119.950 -0.593 0.000 2.043 68 F HA -0.388 4.139 4.527 -0.000 0.000 0.297 68 F C 1.675 176.967 175.800 -0.847 0.000 1.118 68 F CA 2.714 60.025 58.000 -1.150 0.000 1.202 68 F CB -0.403 38.258 39.000 -0.566 0.000 0.965 68 F HN 0.826 nan 8.300 nan 0.000 0.482 69 N N -0.585 117.865 118.700 -0.416 0.000 2.192 69 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 69 N C 1.500 176.730 175.510 -0.467 0.000 1.013 69 N CA 1.879 54.708 53.050 -0.369 0.000 0.863 69 N CB -0.680 37.719 38.487 -0.147 0.000 0.990 69 N HN 0.554 nan 8.380 nan 0.000 0.430 70 E N -0.155 119.727 120.200 -0.531 0.000 2.076 70 E HA -0.097 4.252 4.350 -0.000 0.000 0.190 70 E C 1.594 178.033 176.600 -0.268 0.000 0.979 70 E CA 1.159 57.174 56.400 -0.642 0.000 0.807 70 E CB -0.194 28.941 29.700 -0.943 0.000 0.761 70 E HN 0.692 nan 8.360 nan 0.000 0.454 71 F N 0.706 120.531 119.950 -0.208 0.000 2.456 71 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 71 F C 1.591 177.323 175.800 -0.113 0.000 1.104 71 F CA 0.719 58.690 58.000 -0.049 0.000 1.435 71 F CB -0.453 38.568 39.000 0.034 0.000 1.078 71 F HN -0.146 nan 8.300 nan 0.000 0.546 72 D N 0.745 120.909 120.400 -0.394 0.000 2.183 72 D HA -0.191 4.449 4.640 -0.000 0.000 0.203 72 D C 1.986 178.158 176.300 -0.212 0.000 0.969 72 D CA 1.180 54.921 54.000 -0.432 0.000 0.842 72 D CB -0.282 39.908 40.800 -1.017 0.000 0.957 72 D HN 0.226 nan 8.370 nan 0.000 0.484 73 N N -0.454 118.153 118.700 -0.154 0.000 2.166 73 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 73 N C 1.665 177.226 175.510 0.085 0.000 1.019 73 N CA 0.943 53.985 53.050 -0.013 0.000 0.856 73 N CB -0.109 38.408 38.487 0.049 0.000 0.993 73 N HN 0.253 nan 8.380 nan 0.000 0.426 74 L N -0.335 120.985 121.223 0.160 0.000 2.179 74 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 74 L C 2.571 179.534 176.870 0.155 0.000 1.096 74 L CA 0.479 55.481 54.840 0.271 0.000 0.779 74 L CB -0.354 41.896 42.059 0.317 0.000 0.922 74 L HN 0.200 nan 8.230 nan 0.000 0.443 75 R N 0.662 121.051 120.500 -0.184 0.000 2.081 75 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 75 R C 2.443 178.582 176.300 -0.269 0.000 1.131 75 R CA 1.396 57.100 56.100 -0.660 0.000 0.960 75 R CB -0.012 29.832 30.300 -0.761 0.000 0.856 75 R HN 0.291 nan 8.270 nan 0.000 0.436 76 R N -0.787 119.634 120.500 -0.132 0.000 2.075 76 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 76 R C 2.383 178.679 176.300 -0.008 0.000 1.126 76 R CA 1.239 57.300 56.100 -0.064 0.000 0.963 76 R CB -0.476 29.797 30.300 -0.044 0.000 0.858 76 R HN 0.360 nan 8.270 nan 0.000 0.435 77 G N 0.206 109.027 108.800 0.036 0.000 2.448 77 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 77 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 77 G C 1.396 176.321 174.900 0.041 0.000 1.127 77 G CA 0.822 45.956 45.100 0.057 0.000 0.766 77 G HN 0.458 nan 8.290 nan 0.000 0.552 78 G N 0.516 109.333 108.800 0.028 0.000 2.464 78 G HA2 0.014 3.974 3.960 -0.000 0.000 0.217 78 G HA3 0.014 3.974 3.960 -0.000 0.000 0.217 78 G C 1.656 176.584 174.900 0.046 0.000 1.138 78 G CA 0.315 45.382 45.100 -0.054 0.000 0.793 78 G HN 0.438 nan 8.290 nan 0.000 0.539 79 I N 0.403 120.988 120.570 0.025 0.000 2.500 79 I HA -0.106 4.064 4.170 -0.000 0.000 0.252 79 I C 2.891 179.039 176.117 0.052 0.000 1.142 79 I CA 0.645 61.969 61.300 0.039 0.000 1.451 79 I CB -0.016 37.977 38.000 -0.011 0.000 1.093 79 I HN 0.205 nan 8.210 nan 0.000 0.430 80 Q N 0.122 119.948 119.800 0.045 0.000 2.079 80 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 80 Q C 2.215 178.233 176.000 0.030 0.000 0.974 80 Q CA 1.562 57.385 55.803 0.034 0.000 0.840 80 Q CB -0.413 28.347 28.738 0.036 0.000 0.898 80 Q HN 0.447 nan 8.270 nan 0.000 0.430 81 F N 1.930 121.843 119.950 -0.061 0.000 2.102 81 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 81 F C 2.305 178.055 175.800 -0.084 0.000 1.105 81 F CA 1.442 59.393 58.000 -0.081 0.000 1.239 81 F CB -0.341 38.572 39.000 -0.144 0.000 0.991 81 F HN 0.019 nan 8.300 nan 0.000 0.474 82 A N -0.054 122.716 122.820 -0.083 0.000 1.902 82 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 82 A C 1.932 179.371 177.584 -0.241 0.000 1.181 82 A CA 1.972 53.864 52.037 -0.241 0.000 0.623 82 A CB -1.019 17.935 19.000 -0.077 0.000 0.818 82 A HN 0.449 nan 8.150 nan 0.000 0.443 83 D N -0.726 119.678 120.400 0.006 0.000 2.144 83 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 83 D C 1.960 178.277 176.300 0.027 0.000 0.978 83 D CA 1.725 55.794 54.000 0.115 0.000 0.833 83 D CB -0.525 40.332 40.800 0.094 0.000 0.961 83 D HN 0.393 nan 8.370 nan 0.000 0.470 84 T N 0.793 115.297 114.554 -0.082 0.000 2.812 84 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 84 T C 1.937 176.575 174.700 -0.104 0.000 1.042 84 T CA 0.598 62.651 62.100 -0.077 0.000 1.140 84 T CB 0.222 69.018 68.868 -0.120 0.000 0.870 84 T HN -0.000 nan 8.240 nan 0.000 0.445 85 R N 0.880 121.209 120.500 -0.285 0.000 2.073 85 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 85 R C 2.810 179.097 176.300 -0.021 0.000 1.134 85 R CA 1.525 57.504 56.100 -0.201 0.000 0.952 85 R CB -1.320 28.697 30.300 -0.472 0.000 0.850 85 R HN 0.486 nan 8.270 nan 0.000 0.433 86 G N -0.566 108.188 108.800 -0.078 0.000 2.432 86 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 86 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 86 G C 1.401 176.381 174.900 0.134 0.000 1.135 86 G CA 0.479 45.618 45.100 0.064 0.000 0.767 86 G HN 0.350 nan 8.290 nan 0.000 0.550 87 Y N 1.668 121.965 120.300 -0.006 0.000 2.286 87 Y HA 0.257 4.807 4.550 -0.000 0.000 0.293 87 Y C 2.772 178.610 175.900 -0.102 0.000 1.124 87 Y CA 0.916 58.998 58.100 -0.030 0.000 1.178 87 Y CB -0.179 38.258 38.460 -0.037 0.000 1.010 87 Y HN 0.211 nan 8.280 nan 0.000 0.536 88 A N -1.503 121.189 122.820 -0.214 0.000 2.067 88 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 88 A C 1.011 178.149 177.584 -0.743 0.000 1.156 88 A CA 1.162 52.902 52.037 -0.495 0.000 0.683 88 A CB -0.537 18.169 19.000 -0.490 0.000 0.808 88 A HN 0.538 nan 8.150 nan 0.000 0.455 89 Y N -0.151 120.075 120.300 -0.125 0.000 2.954 89 Y HA 0.391 4.940 4.550 -0.000 0.000 0.144 89 Y C -0.159 175.693 175.900 -0.080 0.000 0.882 89 Y CA -0.064 57.978 58.100 -0.097 0.000 1.796 89 Y CB 0.075 38.484 38.460 -0.084 0.000 1.228 89 Y HN 0.385 nan 8.280 nan 0.000 0.369 90 D N -2.164 118.322 120.400 0.143 0.000 2.599 90 D HA 0.318 4.957 4.640 -0.000 0.000 0.252 90 D C -0.100 176.275 176.300 0.126 0.000 1.232 90 D CA -0.816 53.237 54.000 0.088 0.000 0.819 90 D CB 0.960 41.800 40.800 0.066 0.000 1.401 90 D HN 0.005 nan 8.370 nan 0.000 0.429 91 R N -0.426 120.178 120.500 0.172 0.000 2.152 91 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 91 R C 1.823 178.295 176.300 0.287 0.000 1.117 91 R CA 0.871 57.160 56.100 0.315 0.000 0.981 91 R CB -0.117 30.377 30.300 0.322 0.000 0.870 91 R HN 0.391 nan 8.270 nan 0.000 0.451 92 R N 0.865 121.464 120.500 0.164 0.000 2.235 92 R HA -0.129 4.211 4.340 -0.000 0.000 0.213 92 R C 1.374 177.723 176.300 0.081 0.000 1.059 92 R CA 1.315 57.485 56.100 0.117 0.000 0.997 92 R CB -0.053 30.238 30.300 -0.016 0.000 0.884 92 R HN 0.168 nan 8.270 nan 0.000 0.462 93 D N -0.490 119.934 120.400 0.040 0.000 2.219 93 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 93 D C -0.109 176.163 176.300 -0.046 0.000 0.970 93 D CA 0.501 54.485 54.000 -0.027 0.000 0.851 93 D CB 0.306 41.073 40.800 -0.055 0.000 0.943 93 D HN -0.094 nan 8.370 nan 0.000 0.488 94 V N 1.466 121.335 119.914 -0.075 0.000 2.427 94 V HA 0.321 4.441 4.120 -0.000 0.000 0.268 94 V C 0.617 176.728 176.094 0.028 0.000 1.046 94 V CA 0.290 62.503 62.300 -0.145 0.000 0.970 94 V CB 0.530 31.994 31.823 -0.598 0.000 1.001 94 V HN 0.351 nan 8.190 nan 0.000 0.476 95 T N 1.360 115.935 114.554 0.036 0.000 2.887 95 T HA 0.591 4.941 4.350 -0.000 0.000 0.292 95 T C 1.143 175.879 174.700 0.060 0.000 1.087 95 T CA -0.006 62.142 62.100 0.081 0.000 1.009 95 T CB 1.847 70.753 68.868 0.063 0.000 1.203 95 T HN 0.541 nan 8.240 nan 0.000 0.518 96 G N 0.099 108.960 108.800 0.102 0.000 2.402 96 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 96 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 96 G C 1.431 176.170 174.900 -0.268 0.000 1.162 96 G CA 0.755 45.908 45.100 0.089 0.000 0.777 96 G HN 0.886 nan 8.290 nan 0.000 0.539 97 R N 0.182 120.484 120.500 -0.330 0.000 2.096 97 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 97 R C 2.523 178.612 176.300 -0.351 0.000 1.139 97 R CA 2.102 57.873 56.100 -0.548 0.000 0.952 97 R CB -0.455 29.746 30.300 -0.165 0.000 0.854 97 R HN 0.510 nan 8.270 nan 0.000 0.436 98 Q N 0.296 119.990 119.800 -0.176 0.000 2.020 98 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 98 Q C 2.331 178.222 176.000 -0.182 0.000 0.982 98 Q CA 1.663 57.396 55.803 -0.116 0.000 0.838 98 Q CB -0.064 28.673 28.738 -0.002 0.000 0.899 98 Q HN 0.430 nan 8.270 nan 0.000 0.423 99 L N 0.149 121.289 121.223 -0.138 0.000 2.083 99 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 99 L C 2.468 179.220 176.870 -0.197 0.000 1.083 99 L CA 1.147 55.863 54.840 -0.206 0.000 0.752 99 L CB -0.417 41.633 42.059 -0.015 0.000 0.899 99 L HN 0.290 nan 8.230 nan 0.000 0.433 100 A N -0.342 122.388 122.820 -0.150 0.000 1.898 100 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 100 A C 2.133 179.647 177.584 -0.117 0.000 1.181 100 A CA 1.786 53.771 52.037 -0.087 0.000 0.620 100 A CB -0.605 18.166 19.000 -0.383 0.000 0.819 100 A HN 0.437 nan 8.150 nan 0.000 0.442 101 N N 0.433 119.001 118.700 -0.220 0.000 2.120 101 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 101 N C 1.632 177.012 175.510 -0.216 0.000 1.024 101 N CA 1.810 54.747 53.050 -0.188 0.000 0.852 101 N CB -0.397 37.976 38.487 -0.191 0.000 1.003 101 N HN 0.189 nan 8.380 nan 0.000 0.424 102 V N 0.388 120.083 119.914 -0.365 0.000 2.358 102 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 102 V C 1.824 177.724 176.094 -0.323 0.000 1.047 102 V CA 1.327 63.315 62.300 -0.521 0.000 1.035 102 V CB -0.791 30.385 31.823 -1.078 0.000 0.658 102 V HN 0.251 nan 8.190 nan 0.000 0.452 103 Y N 0.711 120.902 120.300 -0.182 0.000 2.224 103 Y HA -0.115 4.435 4.550 -0.000 0.000 0.289 103 Y C 2.521 178.372 175.900 -0.083 0.000 1.146 103 Y CA 0.858 58.906 58.100 -0.087 0.000 1.182 103 Y CB -1.143 37.308 38.460 -0.014 0.000 0.983 103 Y HN 0.190 nan 8.280 nan 0.000 0.524 104 A N -0.039 122.814 122.820 0.056 0.000 1.877 104 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 104 A C 2.189 179.751 177.584 -0.036 0.000 1.186 104 A CA 1.676 53.705 52.037 -0.013 0.000 0.620 104 A CB -0.526 18.447 19.000 -0.045 0.000 0.822 104 A HN 0.391 nan 8.150 nan 0.000 0.443 105 Q N -0.549 119.214 119.800 -0.062 0.000 2.079 105 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 105 Q C 2.210 178.181 176.000 -0.048 0.000 0.974 105 Q CA 2.016 57.780 55.803 -0.065 0.000 0.840 105 Q CB -0.983 27.696 28.738 -0.098 0.000 0.898 105 Q HN 0.688 nan 8.270 nan 0.000 0.430 106 T N 2.058 116.585 114.554 -0.045 0.000 2.737 106 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 106 T C 2.149 176.825 174.700 -0.040 0.000 1.038 106 T CA 0.790 62.869 62.100 -0.035 0.000 1.144 106 T CB -0.252 68.617 68.868 0.002 0.000 0.866 106 T HN 0.122 nan 8.240 nan 0.000 0.434 107 L N 0.738 121.960 121.223 -0.002 0.000 2.093 107 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 107 L C 3.006 179.893 176.870 0.028 0.000 1.085 107 L CA 1.221 56.059 54.840 -0.003 0.000 0.755 107 L CB -0.897 41.181 42.059 0.032 0.000 0.904 107 L HN 0.373 nan 8.230 nan 0.000 0.435 108 G N -0.971 107.833 108.800 0.007 0.000 2.422 108 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.218 108 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.218 108 G C 1.583 176.534 174.900 0.085 0.000 1.146 108 G CA 1.313 46.433 45.100 0.034 0.000 0.769 108 G HN 0.273 nan 8.290 nan 0.000 0.547 109 T N 1.073 115.643 114.554 0.028 0.000 2.812 109 T HA 0.028 4.378 4.350 -0.000 0.000 0.264 109 T C 2.396 177.100 174.700 0.007 0.000 1.042 109 T CA 0.703 62.811 62.100 0.013 0.000 1.140 109 T CB -0.094 68.762 68.868 -0.019 0.000 0.870 109 T HN 0.238 nan 8.240 nan 0.000 0.445 110 I N 0.369 120.922 120.570 -0.028 0.000 2.179 110 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 110 I C 2.086 178.228 176.117 0.042 0.000 1.088 110 I CA 1.318 62.572 61.300 -0.076 0.000 1.357 110 I CB -0.365 37.453 38.000 -0.303 0.000 1.051 110 I HN 0.148 nan 8.210 nan 0.000 0.409 111 F N 1.408 121.345 119.950 -0.021 0.000 2.202 111 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 111 F C 2.332 178.149 175.800 0.029 0.000 1.082 111 F CA 1.951 59.974 58.000 0.040 0.000 1.313 111 F CB -0.276 38.765 39.000 0.068 0.000 1.024 111 F HN -0.005 nan 8.300 nan 0.000 0.495 112 T N -1.146 113.452 114.554 0.073 0.000 2.925 112 T HA -0.027 4.323 4.350 -0.000 0.000 0.245 112 T C 1.586 176.262 174.700 -0.041 0.000 1.025 112 T CA 1.096 63.197 62.100 0.001 0.000 1.149 112 T CB -0.100 68.811 68.868 0.072 0.000 0.866 112 T HN 0.030 nan 8.240 nan 0.000 0.437 113 E N 1.193 121.381 120.200 -0.020 0.000 2.122 113 E HA 0.127 4.477 4.350 -0.000 0.000 0.190 113 E C 1.081 177.663 176.600 -0.030 0.000 0.977 113 E CA 0.602 56.987 56.400 -0.024 0.000 0.820 113 E CB 0.047 29.738 29.700 -0.014 0.000 0.770 113 E HN 0.497 nan 8.360 nan 0.000 0.462 114 Q N -0.819 118.962 119.800 -0.031 0.000 2.317 114 Q HA 0.389 4.729 4.340 -0.000 0.000 0.229 114 Q C 0.992 176.978 176.000 -0.024 0.000 0.984 114 Q CA 0.063 55.856 55.803 -0.016 0.000 0.911 114 Q CB 1.179 29.919 28.738 0.003 0.000 1.217 114 Q HN 0.208 nan 8.270 nan 0.000 0.501 115 A N 1.719 124.535 122.820 -0.006 0.000 1.933 115 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 115 A C 0.693 178.267 177.584 -0.017 0.000 1.175 115 A CA 1.418 53.447 52.037 -0.014 0.000 0.628 115 A CB 0.107 19.107 19.000 -0.001 0.000 0.814 115 A HN 0.528 nan 8.150 nan 0.000 0.444 116 K N 0.093 120.504 120.400 0.018 0.000 2.427 116 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 116 K C -3.109 173.549 176.600 0.096 0.000 0.931 116 K CA -2.324 53.983 56.287 0.035 0.000 0.793 116 K CB 2.182 34.713 32.500 0.052 0.000 1.211 116 K HN 0.030 nan 8.250 nan 0.000 0.426 117 P HA 0.081 nan 4.420 nan 0.000 0.276 117 P C -0.931 176.586 177.300 0.361 0.000 1.252 117 P CA -0.383 62.854 63.100 0.229 0.000 0.802 117 P CB 0.460 32.336 31.700 0.293 0.000 1.035 118 Y N 0.276 120.679 120.300 0.172 0.000 2.402 118 Y HA 0.084 4.634 4.550 -0.000 0.000 0.333 118 Y C 1.271 177.257 175.900 0.143 0.000 1.076 118 Y CA -0.228 57.955 58.100 0.139 0.000 1.299 118 Y CB 0.008 38.554 38.460 0.143 0.000 1.197 118 Y HN 0.364 nan 8.280 nan 0.000 0.517 119 E N 3.302 123.604 120.200 0.170 0.000 2.110 119 E HA 0.313 4.663 4.350 -0.000 0.000 0.300 119 E C -0.758 175.931 176.600 0.148 0.000 1.278 119 E CA -0.288 56.176 56.400 0.108 0.000 1.365 119 E CB -0.023 29.702 29.700 0.042 0.000 1.283 119 E HN 0.392 nan 8.360 nan 0.000 0.490 120 V N -1.970 118.075 119.914 0.218 0.000 3.114 120 V HA 0.570 4.690 4.120 -0.000 0.000 0.308 120 V C -0.799 175.391 176.094 0.160 0.000 1.168 120 V CA -1.007 61.415 62.300 0.203 0.000 1.015 120 V CB 2.506 34.482 31.823 0.255 0.000 1.050 120 V HN 0.202 nan 8.190 nan 0.000 0.433 121 E N 1.550 121.779 120.200 0.048 0.000 2.263 121 E HA 0.660 5.010 4.350 -0.000 0.000 0.268 121 E C -2.095 174.413 176.600 -0.153 0.000 0.884 121 E CA -0.704 55.690 56.400 -0.010 0.000 0.766 121 E CB 2.189 31.894 29.700 0.009 0.000 1.196 121 E HN 0.669 nan 8.360 nan 0.000 0.416 122 L N 2.411 123.521 121.223 -0.188 0.000 2.342 122 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 122 L C -0.813 175.900 176.870 -0.261 0.000 1.008 122 L CA -0.832 53.791 54.840 -0.360 0.000 0.818 122 L CB 1.717 43.525 42.059 -0.418 0.000 1.296 122 L HN 0.642 nan 8.230 nan 0.000 0.427 123 C N 3.079 122.180 119.300 -0.333 0.000 2.396 123 C HA 0.842 5.302 4.460 -0.000 0.000 0.321 123 C C -0.749 174.226 174.990 -0.025 0.000 1.233 123 C CA -0.496 58.462 59.018 -0.100 0.000 1.440 123 C CB 0.737 28.479 27.740 0.003 0.000 2.110 123 C HN 0.520 nan 8.230 nan 0.000 0.473 124 V N 5.947 125.960 119.914 0.165 0.000 2.417 124 V HA 0.817 4.937 4.120 -0.000 0.000 0.291 124 V C 0.519 176.843 176.094 0.382 0.000 1.024 124 V CA 0.022 62.505 62.300 0.306 0.000 0.861 124 V CB 1.319 33.346 31.823 0.340 0.000 0.985 124 V HN 1.162 nan 8.190 nan 0.000 0.436 125 A N 4.232 127.299 122.820 0.411 0.000 2.380 125 A HA 0.930 5.250 4.320 -0.000 0.000 0.315 125 A C -0.684 177.087 177.584 0.312 0.000 1.101 125 A CA -0.627 51.604 52.037 0.324 0.000 0.771 125 A CB 1.811 20.955 19.000 0.241 0.000 1.287 125 A HN 0.810 nan 8.150 nan 0.000 0.436 126 E N 0.448 120.782 120.200 0.223 0.000 2.308 126 E HA 0.555 4.905 4.350 -0.000 0.000 0.275 126 E C -1.235 175.431 176.600 0.110 0.000 0.890 126 E CA -0.686 55.827 56.400 0.187 0.000 0.754 126 E CB 2.082 31.908 29.700 0.211 0.000 1.207 126 E HN 0.854 nan 8.360 nan 0.000 0.426 127 V N 0.468 120.431 119.914 0.081 0.000 3.096 127 V HA 0.931 5.051 4.120 -0.000 0.000 0.319 127 V C 0.259 176.360 176.094 0.012 0.000 1.103 127 V CA -0.541 61.781 62.300 0.035 0.000 1.016 127 V CB 1.209 33.047 31.823 0.024 0.000 1.090 127 V HN 0.826 nan 8.190 nan 0.000 0.449 128 A N 0.124 122.954 122.820 0.017 0.000 2.406 128 A HA 0.462 4.782 4.320 -0.000 0.000 0.243 128 A C 0.087 177.681 177.584 0.017 0.000 1.082 128 A CA 0.046 52.110 52.037 0.044 0.000 0.786 128 A CB -0.639 18.389 19.000 0.047 0.000 1.029 128 A HN 1.067 nan 8.150 nan 0.000 0.495 129 H N -1.101 118.022 119.070 0.089 0.000 2.671 129 H HA 0.274 4.830 4.556 -0.000 0.000 0.372 129 H C -0.293 175.117 175.328 0.136 0.000 1.227 129 H CA 0.812 56.932 56.048 0.121 0.000 1.426 129 H CB 0.197 30.024 29.762 0.108 0.000 1.480 129 H HN 0.632 nan 8.280 nan 0.000 0.611 130 Y N 0.845 121.229 120.300 0.140 0.000 2.717 130 Y HA 0.107 4.657 4.550 -0.000 0.000 0.330 130 Y C 1.400 177.347 175.900 0.079 0.000 1.217 130 Y CA 1.280 59.431 58.100 0.084 0.000 1.506 130 Y CB -0.159 38.344 38.460 0.072 0.000 1.268 130 Y HN 0.897 nan 8.280 nan 0.000 0.561 131 G N 3.714 112.210 108.800 -0.507 0.000 2.148 131 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 131 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 131 G C -0.017 174.792 174.900 -0.152 0.000 0.981 131 G CA 0.314 45.165 45.100 -0.415 0.000 0.670 131 G HN 0.629 nan 8.290 nan 0.000 0.528 132 E N -0.017 120.144 120.200 -0.064 0.000 2.235 132 E HA 0.618 4.968 4.350 -0.000 0.000 0.265 132 E C -0.168 176.425 176.600 -0.012 0.000 0.940 132 E CA -0.217 56.179 56.400 -0.008 0.000 0.819 132 E CB 1.350 31.086 29.700 0.061 0.000 1.206 132 E HN 0.296 nan 8.360 nan 0.000 0.409 133 T N -0.074 114.477 114.554 -0.005 0.000 2.864 133 T HA 0.529 4.879 4.350 -0.000 0.000 0.310 133 T C -0.485 174.219 174.700 0.007 0.000 1.040 133 T CA -0.903 61.192 62.100 -0.008 0.000 0.977 133 T CB 0.726 69.583 68.868 -0.018 0.000 0.976 133 T HN 0.319 nan 8.240 nan 0.000 0.459 134 K N 2.496 122.904 120.400 0.013 0.000 2.501 134 K HA 0.447 4.766 4.320 -0.000 0.000 0.252 134 K C -0.628 175.978 176.600 0.010 0.000 0.934 134 K CA -0.850 55.450 56.287 0.022 0.000 0.797 134 K CB 2.056 34.586 32.500 0.050 0.000 1.270 134 K HN 0.504 nan 8.250 nan 0.000 0.431 135 R N 3.199 123.702 120.500 0.005 0.000 2.491 135 R HA 0.176 4.516 4.340 -0.000 0.000 0.283 135 R C -2.239 174.057 176.300 -0.007 0.000 1.072 135 R CA -1.505 54.593 56.100 -0.003 0.000 1.048 135 R CB 0.193 30.489 30.300 -0.006 0.000 0.983 135 R HN 0.389 nan 8.270 nan 0.000 0.450 136 P HA -0.078 nan 4.420 nan 0.000 0.265 136 P C -0.898 176.375 177.300 -0.046 0.000 1.187 136 P CA 0.497 63.587 63.100 -0.016 0.000 0.766 136 P CB 0.567 32.253 31.700 -0.024 0.000 0.820 137 E N 1.885 122.062 120.200 -0.037 0.000 2.183 137 E HA 0.527 4.877 4.350 -0.000 0.000 0.271 137 E C -0.983 175.505 176.600 -0.186 0.000 0.919 137 E CA -0.714 55.599 56.400 -0.144 0.000 0.781 137 E CB 1.306 30.977 29.700 -0.048 0.000 1.140 137 E HN 0.201 nan 8.360 nan 0.000 0.402 138 L N 2.961 123.943 121.223 -0.401 0.000 2.409 138 L HA 0.399 4.738 4.340 -0.000 0.000 0.272 138 L C -1.432 175.146 176.870 -0.487 0.000 0.980 138 L CA -0.481 54.189 54.840 -0.284 0.000 0.826 138 L CB 0.961 42.906 42.059 -0.191 0.000 1.268 138 L HN 0.480 nan 8.230 nan 0.000 0.407 139 Y N 1.919 122.220 120.300 0.002 0.000 2.446 139 Y HA 0.661 5.211 4.550 -0.000 0.000 0.345 139 Y C 0.017 175.902 175.900 -0.025 0.000 0.984 139 Y CA -0.773 57.320 58.100 -0.012 0.000 1.058 139 Y CB 1.952 40.422 38.460 0.016 0.000 1.220 139 Y HN 0.415 nan 8.280 nan 0.000 0.455 140 R N 3.406 123.956 120.500 0.084 0.000 2.387 140 R HA 0.684 5.024 4.340 -0.000 0.000 0.314 140 R C -1.999 174.308 176.300 0.012 0.000 0.958 140 R CA -0.675 55.432 56.100 0.012 0.000 0.846 140 R CB 0.623 30.903 30.300 -0.034 0.000 1.147 140 R HN 0.745 nan 8.270 nan 0.000 0.447 141 I N 3.620 124.178 120.570 -0.020 0.000 2.406 141 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 141 I C 0.411 176.483 176.117 -0.075 0.000 0.999 141 I CA -0.364 60.914 61.300 -0.037 0.000 1.124 141 I CB 2.098 40.094 38.000 -0.006 0.000 1.289 141 I HN 0.642 nan 8.210 nan 0.000 0.441 142 T N 1.306 115.782 114.554 -0.129 0.000 2.936 142 T HA 0.331 4.681 4.350 -0.000 0.000 0.282 142 T C 1.231 175.801 174.700 -0.217 0.000 1.003 142 T CA -0.472 61.517 62.100 -0.186 0.000 1.005 142 T CB 0.662 69.317 68.868 -0.356 0.000 1.097 142 T HN 0.609 nan 8.240 nan 0.000 0.532 143 Y N 0.655 120.931 120.300 -0.039 0.000 2.271 143 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 143 Y C 1.621 177.448 175.900 -0.121 0.000 1.189 143 Y CA 1.636 59.736 58.100 0.001 0.000 1.229 143 Y CB -0.990 37.513 38.460 0.072 0.000 0.973 143 Y HN 0.685 nan 8.280 nan 0.000 0.537 144 D N -0.988 118.974 120.400 -0.729 0.000 2.349 144 D HA 0.180 4.820 4.640 -0.000 0.000 0.214 144 D C 1.721 177.750 176.300 -0.453 0.000 1.063 144 D CA 0.586 54.040 54.000 -0.909 0.000 0.847 144 D CB 0.158 40.145 40.800 -1.356 0.000 0.933 144 D HN 0.547 nan 8.370 nan 0.000 0.513 145 G N -0.100 108.522 108.800 -0.296 0.000 2.163 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.213 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.213 145 G C 0.067 174.868 174.900 -0.164 0.000 0.991 145 G CA 0.052 45.053 45.100 -0.165 0.000 0.653 145 G HN 0.346 nan 8.290 nan 0.000 0.518 146 S N 0.072 115.634 115.700 -0.229 0.000 2.545 146 S HA 0.638 5.108 4.470 -0.000 0.000 0.275 146 S C 0.159 174.687 174.600 -0.119 0.000 1.299 146 S CA -0.093 58.000 58.200 -0.178 0.000 1.048 146 S CB 1.632 64.697 63.200 -0.224 0.000 0.938 146 S HN 0.700 nan 8.310 nan 0.000 0.496 147 I N 2.434 122.962 120.570 -0.070 0.000 2.465 147 I HA 0.715 4.885 4.170 -0.000 0.000 0.291 147 I C -0.760 175.357 176.117 0.000 0.000 1.014 147 I CA -0.732 60.559 61.300 -0.016 0.000 1.093 147 I CB 1.240 39.242 38.000 0.003 0.000 1.267 147 I HN 0.668 nan 8.210 nan 0.000 0.431 148 A N 5.371 128.200 122.820 0.016 0.000 2.356 148 A HA 0.459 4.778 4.320 -0.000 0.000 0.310 148 A C -1.323 176.251 177.584 -0.016 0.000 1.075 148 A CA -0.580 51.447 52.037 -0.016 0.000 0.746 148 A CB 1.263 20.227 19.000 -0.060 0.000 1.221 148 A HN 0.689 nan 8.150 nan 0.000 0.443 149 D N 2.237 122.601 120.400 -0.061 0.000 2.380 149 D HA 0.267 4.906 4.640 -0.000 0.000 0.230 149 D C -0.536 175.612 176.300 -0.254 0.000 1.154 149 D CA 0.126 54.007 54.000 -0.199 0.000 0.859 149 D CB 0.669 41.390 40.800 -0.133 0.000 1.045 149 D HN 0.391 nan 8.370 nan 0.000 0.495 150 E N 4.501 124.511 120.200 -0.317 0.000 2.156 150 E HA 0.212 4.562 4.350 -0.000 0.000 0.279 150 E C -1.600 174.766 176.600 -0.390 0.000 0.965 150 E CA -1.759 54.436 56.400 -0.341 0.000 0.789 150 E CB 1.923 31.425 29.700 -0.330 0.000 1.098 150 E HN 0.382 nan 8.360 nan 0.000 0.397 151 P HA 0.035 nan 4.420 nan 0.000 0.239 151 P C 0.445 177.452 177.300 -0.488 0.000 1.188 151 P CA 0.973 63.773 63.100 -0.500 0.000 0.794 151 P CB 0.573 31.902 31.700 -0.618 0.000 0.937 152 H N -1.399 117.460 119.070 -0.352 0.000 2.408 152 H HA 0.279 4.835 4.556 -0.000 0.000 0.271 152 H C 0.381 175.455 175.328 -0.423 0.000 0.957 152 H CA -0.090 55.718 56.048 -0.400 0.000 1.170 152 H CB 0.382 29.843 29.762 -0.501 0.000 1.458 152 H HN 0.086 nan 8.280 nan 0.000 0.491 153 F N -1.108 118.693 119.950 -0.249 0.000 2.686 153 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 153 F C -1.812 173.897 175.800 -0.153 0.000 1.128 153 F CA -1.469 56.390 58.000 -0.236 0.000 0.946 153 F CB 1.213 40.031 39.000 -0.305 0.000 1.336 153 F HN -0.314 nan 8.300 nan 0.000 0.457 154 V N 1.808 121.791 119.914 0.115 0.000 2.760 154 V HA 0.749 4.869 4.120 -0.000 0.000 0.309 154 V C -1.164 175.008 176.094 0.130 0.000 1.077 154 V CA -0.822 61.516 62.300 0.062 0.000 0.910 154 V CB 1.986 33.809 31.823 -0.001 0.000 1.008 154 V HN 0.808 nan 8.190 nan 0.000 0.424 155 V N 5.492 125.474 119.914 0.114 0.000 2.577 155 V HA 0.632 4.752 4.120 -0.000 0.000 0.303 155 V C -0.408 175.710 176.094 0.040 0.000 1.042 155 V CA -0.339 62.009 62.300 0.080 0.000 0.872 155 V CB 1.786 33.665 31.823 0.093 0.000 0.998 155 V HN 0.889 nan 8.190 nan 0.000 0.423 156 M N 2.846 122.455 119.600 0.016 0.000 2.518 156 M HA 0.814 5.294 4.480 -0.000 0.000 0.300 156 M C 0.262 176.562 176.300 -0.000 0.000 1.175 156 M CA -0.292 55.007 55.300 -0.002 0.000 0.890 156 M CB 2.444 35.018 32.600 -0.044 0.000 1.710 156 M HN 0.946 nan 8.290 nan 0.000 0.453 157 G N 0.865 109.673 108.800 0.013 0.000 2.731 157 G HA2 0.310 4.270 3.960 -0.000 0.000 0.686 157 G HA3 0.310 4.270 3.960 -0.000 0.000 0.686 157 G C 0.117 175.032 174.900 0.026 0.000 1.395 157 G CA -0.136 44.977 45.100 0.022 0.000 0.870 157 G HN 1.662 nan 8.290 nan 0.000 0.591 158 G N -0.202 108.616 108.800 0.031 0.000 2.547 158 G HA2 0.273 4.233 3.960 -0.000 0.000 0.271 158 G HA3 0.273 4.233 3.960 -0.000 0.000 0.271 158 G C 0.707 175.622 174.900 0.025 0.000 1.209 158 G CA 1.319 46.435 45.100 0.026 0.000 0.959 158 G HN 2.863 nan 8.290 nan 0.000 0.563 159 T N -1.837 112.729 114.554 0.020 0.000 2.910 159 T HA 0.558 4.908 4.350 -0.000 0.000 0.323 159 T C 1.552 176.263 174.700 0.019 0.000 1.091 159 T CA 0.821 62.933 62.100 0.019 0.000 0.960 159 T CB 0.864 69.741 68.868 0.015 0.000 1.024 159 T HN 1.578 nan 8.240 nan 0.000 0.509 160 T N 0.960 115.529 114.554 0.025 0.000 2.857 160 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 160 T C 1.517 176.235 174.700 0.029 0.000 1.048 160 T CA 0.798 62.915 62.100 0.029 0.000 1.139 160 T CB -0.385 68.506 68.868 0.039 0.000 0.874 160 T HN 0.524 nan 8.240 nan 0.000 0.455 161 E N 2.394 122.611 120.200 0.028 0.000 2.070 161 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 161 E C -0.243 176.367 176.600 0.016 0.000 1.004 161 E CA 2.007 58.423 56.400 0.027 0.000 0.805 161 E CB -1.015 28.700 29.700 0.025 0.000 0.744 161 E HN 0.531 nan 8.360 nan 0.000 0.451 162 P HA -0.096 nan 4.420 nan 0.000 0.221 162 P C 1.174 178.463 177.300 -0.018 0.000 1.150 162 P CA 1.200 64.298 63.100 -0.003 0.000 0.800 162 P CB 0.071 31.770 31.700 -0.003 0.000 0.787 163 I N -0.059 120.500 120.570 -0.019 0.000 2.333 163 I HA -0.121 4.049 4.170 -0.000 0.000 0.246 163 I C 2.624 178.694 176.117 -0.079 0.000 1.106 163 I CA 1.158 62.431 61.300 -0.044 0.000 1.411 163 I CB -0.843 37.140 38.000 -0.028 0.000 1.082 163 I HN -0.114 nan 8.210 nan 0.000 0.420 164 A N 1.253 124.058 122.820 -0.025 0.000 1.898 164 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 164 A C 2.015 179.588 177.584 -0.019 0.000 1.181 164 A CA 2.056 54.102 52.037 0.016 0.000 0.620 164 A CB -0.976 18.097 19.000 0.121 0.000 0.819 164 A HN 0.479 nan 8.150 nan 0.000 0.442 165 N N 0.051 118.748 118.700 -0.005 0.000 2.216 165 N HA 0.000 4.740 4.740 -0.000 0.000 0.183 165 N C 1.862 177.347 175.510 -0.043 0.000 1.017 165 N CA 0.911 53.961 53.050 -0.001 0.000 0.861 165 N CB -0.223 38.269 38.487 0.009 0.000 0.986 165 N HN 0.478 nan 8.380 nan 0.000 0.428 166 A N 0.826 123.603 122.820 -0.072 0.000 2.015 166 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 166 A C 2.062 179.561 177.584 -0.142 0.000 1.163 166 A CA 0.925 52.911 52.037 -0.085 0.000 0.646 166 A CB -0.428 18.526 19.000 -0.076 0.000 0.806 166 A HN 0.191 nan 8.150 nan 0.000 0.448 167 L N -1.227 119.832 121.223 -0.274 0.000 2.127 167 L HA -0.067 4.273 4.340 -0.000 0.000 0.203 167 L C 2.405 179.058 176.870 -0.362 0.000 1.080 167 L CA 1.053 55.598 54.840 -0.492 0.000 0.768 167 L CB -0.313 41.062 42.059 -1.141 0.000 0.924 167 L HN 0.294 nan 8.230 nan 0.000 0.444 168 K N -0.084 120.201 120.400 -0.192 0.000 2.218 168 K HA -0.223 4.097 4.320 -0.000 0.000 0.205 168 K C 1.760 178.412 176.600 0.086 0.000 1.046 168 K CA 1.490 57.842 56.287 0.108 0.000 0.933 168 K CB 0.060 32.653 32.500 0.155 0.000 0.728 168 K HN 0.432 nan 8.250 nan 0.000 0.454 169 E N -0.801 119.409 120.200 0.016 0.000 2.175 169 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 169 E C 1.797 178.398 176.600 0.002 0.000 0.934 169 E CA 0.824 57.232 56.400 0.014 0.000 0.870 169 E CB 0.319 30.018 29.700 -0.002 0.000 0.838 169 E HN 0.225 nan 8.360 nan 0.000 0.474 170 S N 0.257 115.946 115.700 -0.020 0.000 2.561 170 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 170 S C 0.552 175.147 174.600 -0.009 0.000 0.977 170 S CA -0.187 57.997 58.200 -0.026 0.000 0.926 170 S CB -0.370 62.805 63.200 -0.041 0.000 0.769 170 S HN 0.218 nan 8.310 nan 0.000 0.533 171 Y N 3.189 123.426 120.300 -0.106 0.000 2.587 171 Y HA 0.479 5.029 4.550 -0.000 0.000 0.344 171 Y C 0.139 176.003 175.900 -0.061 0.000 1.061 171 Y CA -1.218 56.830 58.100 -0.086 0.000 1.370 171 Y CB -0.232 38.186 38.460 -0.069 0.000 1.163 171 Y HN 0.296 nan 8.280 nan 0.000 0.527 172 A N 6.896 129.339 122.820 -0.630 0.000 2.288 172 A HA 0.385 4.705 4.320 -0.000 0.000 0.320 172 A C -0.230 176.854 177.584 -0.834 0.000 1.217 172 A CA -0.841 50.861 52.037 -0.559 0.000 0.840 172 A CB 0.374 19.213 19.000 -0.270 0.000 1.179 172 A HN 0.794 nan 8.150 nan 0.000 0.504 173 E N 1.596 121.395 120.200 -0.669 0.000 2.404 173 E HA 0.020 4.370 4.350 -0.000 0.000 0.261 173 E C -0.082 176.405 176.600 -0.188 0.000 1.074 173 E CA -0.124 56.033 56.400 -0.404 0.000 0.917 173 E CB 0.297 29.887 29.700 -0.183 0.000 0.965 173 E HN 0.752 nan 8.360 nan 0.000 0.433 174 N N -0.505 118.156 118.700 -0.065 0.000 2.708 174 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 174 N C -0.620 174.888 175.510 -0.004 0.000 1.097 174 N CA 0.660 53.699 53.050 -0.019 0.000 0.710 174 N CB -0.754 37.718 38.487 -0.026 0.000 1.032 174 N HN 0.502 nan 8.380 nan 0.000 0.551 175 A N 0.527 123.346 122.820 -0.002 0.000 2.407 175 A HA 0.446 4.766 4.320 -0.000 0.000 0.248 175 A C 1.074 178.732 177.584 0.124 0.000 1.082 175 A CA 0.265 52.310 52.037 0.014 0.000 0.785 175 A CB 0.499 19.477 19.000 -0.035 0.000 1.020 175 A HN 0.455 nan 8.150 nan 0.000 0.489 176 S N 1.195 116.945 115.700 0.082 0.000 2.626 176 S HA 0.194 4.664 4.470 -0.000 0.000 0.257 176 S C 1.143 175.788 174.600 0.075 0.000 1.288 176 S CA 0.182 58.456 58.200 0.124 0.000 0.980 176 S CB 0.175 63.408 63.200 0.055 0.000 0.975 176 S HN 1.129 nan 8.310 nan 0.000 0.577 177 L N 1.153 122.395 121.223 0.031 0.000 1.994 177 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 177 L C 2.587 179.337 176.870 -0.199 0.000 1.071 177 L CA 2.535 57.224 54.840 -0.252 0.000 0.745 177 L CB -1.886 40.099 42.059 -0.123 0.000 0.892 177 L HN 0.964 nan 8.230 nan 0.000 0.431 178 T N -0.635 113.864 114.554 -0.091 0.000 2.720 178 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 178 T C 1.631 176.289 174.700 -0.070 0.000 1.037 178 T CA 1.674 63.732 62.100 -0.071 0.000 1.144 178 T CB -0.445 68.400 68.868 -0.038 0.000 0.864 178 T HN 0.460 nan 8.240 nan 0.000 0.444 179 D N 1.105 121.470 120.400 -0.058 0.000 2.117 179 D HA -0.002 4.638 4.640 -0.000 0.000 0.198 179 D C 2.487 178.750 176.300 -0.062 0.000 0.982 179 D CA 1.198 55.168 54.000 -0.051 0.000 0.828 179 D CB -0.128 40.649 40.800 -0.038 0.000 0.967 179 D HN 0.406 nan 8.370 nan 0.000 0.464 180 A N 1.180 123.949 122.820 -0.084 0.000 1.933 180 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 180 A C 2.151 179.676 177.584 -0.099 0.000 1.175 180 A CA 0.835 52.823 52.037 -0.082 0.000 0.628 180 A CB -0.623 18.290 19.000 -0.145 0.000 0.814 180 A HN 0.193 nan 8.150 nan 0.000 0.444 181 L N -0.016 121.124 121.223 -0.138 0.000 1.994 181 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 181 L C 2.471 179.302 176.870 -0.066 0.000 1.071 181 L CA 2.061 56.837 54.840 -0.107 0.000 0.745 181 L CB -0.640 41.352 42.059 -0.112 0.000 0.892 181 L HN 0.358 nan 8.230 nan 0.000 0.431 182 R N -0.630 119.835 120.500 -0.059 0.000 2.081 182 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 182 R C 2.305 178.580 176.300 -0.041 0.000 1.131 182 R CA 1.843 57.917 56.100 -0.044 0.000 0.960 182 R CB -0.510 29.766 30.300 -0.040 0.000 0.856 182 R HN 0.412 nan 8.270 nan 0.000 0.436 183 I N 0.424 120.969 120.570 -0.041 0.000 2.361 183 I HA -0.254 3.915 4.170 -0.000 0.000 0.251 183 I C 2.498 178.588 176.117 -0.045 0.000 1.133 183 I CA 1.166 62.444 61.300 -0.037 0.000 1.413 183 I CB -0.268 37.721 38.000 -0.018 0.000 1.073 183 I HN 0.212 nan 8.210 nan 0.000 0.424 184 A N 0.221 123.016 122.820 -0.042 0.000 1.874 184 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 184 A C 2.376 179.936 177.584 -0.040 0.000 1.189 184 A CA 1.138 53.147 52.037 -0.045 0.000 0.615 184 A CB -0.768 18.210 19.000 -0.036 0.000 0.830 184 A HN 0.184 nan 8.150 nan 0.000 0.443 185 V N 0.156 120.050 119.914 -0.034 0.000 2.307 185 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 185 V C 3.046 179.123 176.094 -0.028 0.000 1.045 185 V CA 1.899 64.184 62.300 -0.026 0.000 1.024 185 V CB -1.320 30.488 31.823 -0.025 0.000 0.651 185 V HN 0.580 nan 8.190 nan 0.000 0.449 186 A N 0.136 122.937 122.820 -0.033 0.000 1.902 186 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 186 A C 2.425 179.987 177.584 -0.038 0.000 1.181 186 A CA 2.119 54.136 52.037 -0.032 0.000 0.623 186 A CB -0.785 18.194 19.000 -0.034 0.000 0.818 186 A HN 0.574 nan 8.150 nan 0.000 0.443 187 A N -0.370 122.420 122.820 -0.051 0.000 1.933 187 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 187 A C 2.175 179.730 177.584 -0.049 0.000 1.175 187 A CA 1.424 53.422 52.037 -0.065 0.000 0.628 187 A CB -0.554 18.384 19.000 -0.102 0.000 0.814 187 A HN 0.473 nan 8.150 nan 0.000 0.444 188 L N -1.306 119.895 121.223 -0.037 0.000 2.046 188 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 188 L C 2.903 179.763 176.870 -0.017 0.000 1.077 188 L CA 1.598 56.425 54.840 -0.022 0.000 0.747 188 L CB -0.403 41.649 42.059 -0.012 0.000 0.896 188 L HN 0.359 nan 8.230 nan 0.000 0.432 189 R N -0.380 120.109 120.500 -0.017 0.000 2.096 189 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 189 R C 2.404 178.695 176.300 -0.015 0.000 1.127 189 R CA 1.279 57.371 56.100 -0.013 0.000 0.968 189 R CB -0.458 29.834 30.300 -0.013 0.000 0.861 189 R HN 0.351 nan 8.270 nan 0.000 0.440 190 A N 0.934 123.741 122.820 -0.021 0.000 1.940 190 A HA -0.026 4.293 4.320 -0.000 0.000 0.219 190 A C 1.466 179.040 177.584 -0.017 0.000 1.176 190 A CA 1.464 53.489 52.037 -0.021 0.000 0.631 190 A CB -0.930 18.052 19.000 -0.030 0.000 0.814 190 A HN 0.420 nan 8.150 nan 0.000 0.446 205 V N 1.677 121.592 119.914 0.002 0.000 2.568 205 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 205 V C 2.916 179.015 176.094 0.008 0.000 1.072 205 V CA 2.899 65.201 62.300 0.005 0.000 1.084 205 V CB -0.403 31.421 31.823 0.003 0.000 0.676 205 V HN 0.967 nan 8.190 nan 0.000 0.469 206 A N 0.075 122.899 122.820 0.006 0.000 2.167 206 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 206 A C 2.078 179.667 177.584 0.009 0.000 1.151 206 A CA 1.313 53.354 52.037 0.007 0.000 0.735 206 A CB -0.212 18.790 19.000 0.004 0.000 0.802 206 A HN 0.686 nan 8.150 nan 0.000 0.467 207 S N -1.507 114.199 115.700 0.010 0.000 2.846 207 S HA 0.570 5.040 4.470 -0.000 0.000 0.249 207 S C -0.188 174.424 174.600 0.019 0.000 1.028 207 S CA -0.471 57.737 58.200 0.013 0.000 1.043 207 S CB -0.298 62.908 63.200 0.010 0.000 0.990 207 S HN 0.204 nan 8.310 nan 0.000 0.564 208 L N 1.476 122.711 121.223 0.021 0.000 2.386 208 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 208 L C -0.517 176.375 176.870 0.037 0.000 0.993 208 L CA -0.403 54.453 54.840 0.027 0.000 0.819 208 L CB 2.315 44.385 42.059 0.018 0.000 1.294 208 L HN 0.253 nan 8.230 nan 0.000 0.414 209 E N 2.591 122.821 120.200 0.051 0.000 2.155 209 E HA 0.541 4.891 4.350 -0.000 0.000 0.264 209 E C -1.714 174.930 176.600 0.073 0.000 0.886 209 E CA -0.476 55.964 56.400 0.068 0.000 0.752 209 E CB 2.032 31.785 29.700 0.089 0.000 1.133 209 E HN 0.277 nan 8.360 nan 0.000 0.414 210 V N 2.464 122.415 119.914 0.061 0.000 2.656 210 V HA 0.866 4.985 4.120 -0.000 0.000 0.307 210 V C -0.616 175.497 176.094 0.031 0.000 1.051 210 V CA -0.533 61.800 62.300 0.054 0.000 0.893 210 V CB 1.653 33.486 31.823 0.016 0.000 0.999 210 V HN 0.793 nan 8.190 nan 0.000 0.426 211 A N 3.461 126.313 122.820 0.053 0.000 2.604 211 A HA 0.922 5.242 4.320 -0.000 0.000 0.295 211 A C -1.145 176.467 177.584 0.047 0.000 1.067 211 A CA -0.392 51.596 52.037 -0.083 0.000 0.683 211 A CB 2.040 20.856 19.000 -0.307 0.000 1.281 211 A HN 1.633 nan 8.150 nan 0.000 0.407 212 V N -1.056 118.806 119.914 -0.088 0.000 2.864 212 V HA 0.795 4.914 4.120 -0.000 0.000 0.314 212 V C -0.568 175.571 176.094 0.075 0.000 1.073 212 V CA -0.868 61.473 62.300 0.068 0.000 0.956 212 V CB 1.758 33.656 31.823 0.124 0.000 1.023 212 V HN 0.789 nan 8.190 nan 0.000 0.435 213 L N 2.638 123.982 121.223 0.202 0.000 2.314 213 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 213 L C -0.368 176.581 176.870 0.131 0.000 1.068 213 L CA -0.186 54.789 54.840 0.225 0.000 0.894 213 L CB 0.731 42.955 42.059 0.276 0.000 1.275 213 L HN 0.797 nan 8.230 nan 0.000 0.432 214 D N 2.539 123.005 120.400 0.110 0.000 2.374 214 D HA 0.164 4.804 4.640 -0.000 0.000 0.240 214 D C 1.027 177.366 176.300 0.065 0.000 1.229 214 D CA -0.048 54.001 54.000 0.080 0.000 0.895 214 D CB 1.774 42.626 40.800 0.086 0.000 1.046 214 D HN 0.526 nan 8.370 nan 0.000 0.498 215 A N 4.158 126.992 122.820 0.022 0.000 2.178 215 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 215 A C 1.823 179.479 177.584 0.121 0.000 1.157 215 A CA 0.865 52.928 52.037 0.043 0.000 0.689 215 A CB -0.359 18.631 19.000 -0.017 0.000 0.787 215 A HN 0.586 nan 8.150 nan 0.000 0.465 216 N N -0.560 118.216 118.700 0.126 0.000 2.336 216 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 216 N C 0.371 176.016 175.510 0.224 0.000 1.113 216 N CA -0.019 53.166 53.050 0.225 0.000 0.858 216 N CB 0.065 38.639 38.487 0.145 0.000 0.970 216 N HN 0.145 nan 8.380 nan 0.000 0.471 217 R N 0.686 121.257 120.500 0.120 0.000 2.390 217 R HA 0.155 4.495 4.340 -0.000 0.000 0.291 217 R C -1.618 174.627 176.300 -0.091 0.000 1.070 217 R CA -1.544 54.558 56.100 0.004 0.000 1.014 217 R CB 0.620 30.936 30.300 0.028 0.000 1.007 217 R HN 0.147 nan 8.270 nan 0.000 0.466 218 P HA -0.108 nan 4.420 nan 0.000 0.215 218 P C 0.844 178.075 177.300 -0.115 0.000 1.153 218 P CA 1.463 64.299 63.100 -0.440 0.000 0.853 218 P CB 0.368 31.828 31.700 -0.401 0.000 0.788 219 R N -2.137 118.330 120.500 -0.055 0.000 2.977 219 R HA 0.227 4.567 4.340 -0.000 0.000 0.161 219 R C 0.335 176.640 176.300 0.008 0.000 0.805 219 R CA -0.101 56.000 56.100 0.001 0.000 1.044 219 R CB 0.591 30.885 30.300 -0.009 0.000 1.433 219 R HN -0.119 nan 8.270 nan 0.000 0.570 220 R N 0.988 121.492 120.500 0.006 0.000 2.235 220 R HA 0.309 4.649 4.340 -0.000 0.000 0.338 220 R C 0.389 176.740 176.300 0.085 0.000 1.087 220 R CA 0.161 56.286 56.100 0.042 0.000 0.948 220 R CB 1.599 31.922 30.300 0.039 0.000 1.099 220 R HN 0.328 nan 8.270 nan 0.000 0.483 221 A N 4.318 127.206 122.820 0.115 0.000 1.969 221 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 221 A C 0.622 178.319 177.584 0.188 0.000 1.169 221 A CA 0.556 52.675 52.037 0.137 0.000 0.635 221 A CB -0.118 18.963 19.000 0.136 0.000 0.810 221 A HN 0.633 nan 8.150 nan 0.000 0.445 222 F N 1.185 121.196 119.950 0.101 0.000 2.543 222 F HA 0.383 4.910 4.527 -0.000 0.000 0.375 222 F C 0.723 176.583 175.800 0.100 0.000 1.075 222 F CA 0.232 58.308 58.000 0.127 0.000 1.225 222 F CB 0.278 39.349 39.000 0.118 0.000 1.099 222 F HN 0.072 nan 8.300 nan 0.000 0.561 223 R N 6.171 126.417 120.500 -0.424 0.000 2.564 223 R HA 0.368 4.708 4.340 -0.000 0.000 0.284 223 R C -0.968 175.091 176.300 -0.403 0.000 1.031 223 R CA -0.954 54.999 56.100 -0.245 0.000 0.904 223 R CB 1.667 31.913 30.300 -0.090 0.000 1.199 223 R HN 0.732 nan 8.270 nan 0.000 0.443 224 R N 3.522 123.895 120.500 -0.211 0.000 2.349 224 R HA 0.415 4.755 4.340 -0.000 0.000 0.299 224 R C -0.214 176.048 176.300 -0.063 0.000 1.027 224 R CA -0.340 55.680 56.100 -0.134 0.000 0.958 224 R CB 1.068 31.377 30.300 0.014 0.000 1.047 224 R HN 0.445 nan 8.270 nan 0.000 0.468 225 I N 3.336 123.876 120.570 -0.051 0.000 2.371 225 I HA 0.186 4.356 4.170 -0.000 0.000 0.282 225 I C 0.299 176.412 176.117 -0.006 0.000 1.031 225 I CA -0.295 60.989 61.300 -0.026 0.000 1.180 225 I CB 1.289 39.268 38.000 -0.035 0.000 1.336 225 I HN 0.674 nan 8.210 nan 0.000 0.467 226 T N 1.328 115.884 114.554 0.003 0.000 2.910 226 T HA 0.812 5.162 4.350 -0.000 0.000 0.287 226 T C 0.774 175.479 174.700 0.008 0.000 1.050 226 T CA -0.098 62.009 62.100 0.011 0.000 1.011 226 T CB 1.698 70.579 68.868 0.022 0.000 1.195 226 T HN 0.780 nan 8.240 nan 0.000 0.540 227 G N 1.634 110.440 108.800 0.010 0.000 2.652 227 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.318 227 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.318 227 G C 1.341 176.243 174.900 0.004 0.000 1.295 227 G CA 2.212 47.316 45.100 0.007 0.000 0.999 227 G HN 1.971 nan 8.290 nan 0.000 0.548 228 S N 0.122 115.824 115.700 0.003 0.000 2.399 228 S HA 0.133 4.602 4.470 -0.000 0.000 0.231 228 S C 2.605 177.205 174.600 -0.000 0.000 1.022 228 S CA 2.234 60.435 58.200 0.001 0.000 0.983 228 S CB -0.561 62.641 63.200 0.002 0.000 0.803 228 S HN 1.932 nan 8.310 nan 0.000 0.480 229 A N 1.304 124.124 122.820 -0.000 0.000 2.014 229 A HA 0.242 4.562 4.320 -0.000 0.000 0.218 229 A C 2.122 179.702 177.584 -0.007 0.000 1.163 229 A CA 1.034 53.070 52.037 -0.003 0.000 0.652 229 A CB -0.618 18.381 19.000 -0.001 0.000 0.808 229 A HN 0.459 nan 8.150 nan 0.000 0.449 230 L N -0.477 120.742 121.223 -0.007 0.000 2.056 230 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 230 L C 2.349 179.212 176.870 -0.011 0.000 1.078 230 L CA 1.918 56.752 54.840 -0.010 0.000 0.749 230 L CB -0.655 41.401 42.059 -0.005 0.000 0.901 230 L HN 0.361 nan 8.230 nan 0.000 0.433 231 Q N -0.410 119.386 119.800 -0.007 0.000 2.124 231 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 231 Q C 2.246 178.240 176.000 -0.010 0.000 0.977 231 Q CA 1.641 57.440 55.803 -0.007 0.000 0.850 231 Q CB -0.413 28.322 28.738 -0.004 0.000 0.901 231 Q HN 0.668 nan 8.270 nan 0.000 0.429 232 A N 1.054 123.869 122.820 -0.009 0.000 1.908 232 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 232 A C 2.091 179.667 177.584 -0.014 0.000 1.181 232 A CA 1.091 53.123 52.037 -0.009 0.000 0.627 232 A CB -0.523 18.473 19.000 -0.007 0.000 0.818 232 A HN 0.254 nan 8.150 nan 0.000 0.445 233 L N -0.984 120.228 121.223 -0.018 0.000 2.093 233 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 233 L C 1.373 178.227 176.870 -0.027 0.000 1.085 233 L CA 0.838 55.662 54.840 -0.027 0.000 0.755 233 L CB -1.467 40.569 42.059 -0.038 0.000 0.904 233 L HN 0.288 nan 8.230 nan 0.000 0.435 234 L N 0.000 121.209 121.223 -0.023 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 234 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502