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 1vym_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSNVDK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 F N 3.546 123.421 119.950 -0.125 0.000 2.436 2 F HA 0.732 5.257 4.527 -0.003 0.000 0.340 2 F C -0.679 174.981 175.800 -0.233 0.000 1.113 2 F CA -0.281 57.597 58.000 -0.203 0.000 1.022 2 F CB 0.911 39.794 39.000 -0.196 0.000 1.128 2 F HN 0.599 nan 8.300 nan 0.000 0.466 3 E N 4.788 124.394 120.200 -0.990 0.000 2.321 3 E HA 0.685 5.034 4.350 -0.002 0.000 0.281 3 E C -2.242 173.758 176.600 -0.999 0.000 0.910 3 E CA -0.866 54.918 56.400 -1.026 0.000 0.770 3 E CB 1.749 31.164 29.700 -0.475 0.000 1.225 3 E HN 0.918 nan 8.360 nan 0.000 0.417 4 A N 4.161 126.441 122.820 -0.900 0.000 2.422 4 A HA 0.756 5.075 4.320 -0.002 0.000 0.302 4 A C -1.144 176.352 177.584 -0.147 0.000 1.041 4 A CA -0.675 51.047 52.037 -0.525 0.000 0.708 4 A CB 1.753 20.311 19.000 -0.738 0.000 1.257 4 A HN 0.629 nan 8.150 nan 0.000 0.414 5 R N 0.948 121.489 120.500 0.069 0.000 2.803 5 R HA 0.821 5.159 4.340 -0.002 0.000 0.276 5 R C -1.995 174.460 176.300 0.257 0.000 0.978 5 R CA -0.616 55.565 56.100 0.134 0.000 0.939 5 R CB 1.550 31.883 30.300 0.056 0.000 1.179 5 R HN 0.605 nan 8.270 nan 0.000 0.472 6 L N 3.450 124.785 121.223 0.187 0.000 2.455 6 L HA 0.332 4.671 4.340 -0.002 0.000 0.264 6 L C 0.147 177.060 176.870 0.073 0.000 0.968 6 L CA -0.307 54.606 54.840 0.122 0.000 0.827 6 L CB 2.528 44.650 42.059 0.106 0.000 1.317 6 L HN 0.605 nan 8.230 nan 0.000 0.407 7 V N 0.079 120.016 119.914 0.039 0.000 2.599 7 V HA 0.035 4.154 4.120 -0.002 0.000 0.245 7 V C 1.040 177.139 176.094 0.008 0.000 1.046 7 V CA 0.433 62.748 62.300 0.026 0.000 1.065 7 V CB -0.575 31.258 31.823 0.017 0.000 0.703 7 V HN 0.748 nan 8.190 nan 0.000 0.464 8 Q N 1.682 121.476 119.800 -0.010 0.000 3.047 8 Q HA 0.160 4.499 4.340 -0.002 0.000 0.273 8 Q C 1.837 177.822 176.000 -0.026 0.000 1.243 8 Q CA 0.647 56.434 55.803 -0.026 0.000 0.929 8 Q CB -0.138 28.572 28.738 -0.048 0.000 1.721 8 Q HN 0.655 nan 8.270 nan 0.000 0.471 9 G N 1.710 110.500 108.800 -0.016 0.000 2.656 9 G HA2 -0.436 3.523 3.960 -0.002 0.000 0.223 9 G HA3 -0.436 3.523 3.960 -0.002 0.000 0.223 9 G C 1.594 176.464 174.900 -0.051 0.000 1.130 9 G CA 1.601 46.679 45.100 -0.036 0.000 0.758 9 G HN 0.605 nan 8.290 nan 0.000 0.608 10 S N 0.247 115.920 115.700 -0.046 0.000 2.400 10 S HA -0.014 4.455 4.470 -0.002 0.000 0.232 10 S C 2.302 176.884 174.600 -0.029 0.000 1.025 10 S CA 1.227 59.401 58.200 -0.043 0.000 0.993 10 S CB -0.279 62.901 63.200 -0.034 0.000 0.808 10 S HN 0.406 nan 8.310 nan 0.000 0.478 11 I N 0.460 121.015 120.570 -0.026 0.000 2.233 11 I HA -0.078 4.090 4.170 -0.002 0.000 0.243 11 I C 2.414 178.536 176.117 0.008 0.000 1.093 11 I CA 0.723 62.012 61.300 -0.018 0.000 1.380 11 I CB -0.298 37.678 38.000 -0.041 0.000 1.067 11 I HN 0.254 nan 8.210 nan 0.000 0.413 12 L N 0.968 122.202 121.223 0.018 0.000 2.089 12 L HA -0.280 4.059 4.340 -0.002 0.000 0.213 12 L C 2.333 179.233 176.870 0.050 0.000 1.079 12 L CA 1.983 56.860 54.840 0.061 0.000 0.758 12 L CB -0.551 41.550 42.059 0.071 0.000 0.891 12 L HN 0.105 nan 8.230 nan 0.000 0.433 13 K N -1.005 119.398 120.400 0.005 0.000 2.062 13 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 13 K C 2.022 178.630 176.600 0.013 0.000 1.051 13 K CA 1.277 57.560 56.287 -0.007 0.000 0.941 13 K CB -0.088 32.384 32.500 -0.047 0.000 0.719 13 K HN 0.230 nan 8.250 nan 0.000 0.440 14 K N 0.342 120.747 120.400 0.009 0.000 2.211 14 K HA -0.062 4.256 4.320 -0.002 0.000 0.203 14 K C 1.926 178.545 176.600 0.031 0.000 1.050 14 K CA 0.807 57.099 56.287 0.010 0.000 0.945 14 K CB 0.035 32.532 32.500 -0.005 0.000 0.732 14 K HN -0.076 nan 8.250 nan 0.000 0.451 15 V N 1.464 121.412 119.914 0.056 0.000 2.358 15 V HA -0.207 3.911 4.120 -0.002 0.000 0.246 15 V C 2.092 178.255 176.094 0.116 0.000 1.047 15 V CA 1.341 63.693 62.300 0.087 0.000 1.035 15 V CB -0.267 31.637 31.823 0.134 0.000 0.658 15 V HN 0.292 nan 8.190 nan 0.000 0.452 16 L N -0.475 120.826 121.223 0.130 0.000 2.093 16 L HA -0.074 4.264 4.340 -0.002 0.000 0.208 16 L C 2.638 179.563 176.870 0.091 0.000 1.085 16 L CA 1.709 56.630 54.840 0.135 0.000 0.755 16 L CB -1.345 40.792 42.059 0.131 0.000 0.904 16 L HN 0.386 nan 8.230 nan 0.000 0.435 17 E N 0.112 120.349 120.200 0.063 0.000 2.118 17 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 17 E C 2.042 178.682 176.600 0.066 0.000 0.992 17 E CA 1.422 57.852 56.400 0.050 0.000 0.804 17 E CB 0.063 29.779 29.700 0.027 0.000 0.741 17 E HN 0.410 nan 8.360 nan 0.000 0.458 18 A N -0.184 122.681 122.820 0.075 0.000 2.206 18 A HA 0.040 4.359 4.320 -0.002 0.000 0.211 18 A C 2.042 179.732 177.584 0.177 0.000 1.158 18 A CA 0.457 52.563 52.037 0.116 0.000 0.761 18 A CB -0.052 19.006 19.000 0.097 0.000 0.801 18 A HN 0.147 nan 8.150 nan 0.000 0.473 19 L N -1.264 120.037 121.223 0.129 0.000 2.577 19 L HA 0.068 4.407 4.340 -0.002 0.000 0.225 19 L C 2.306 179.220 176.870 0.074 0.000 1.053 19 L CA 0.834 55.743 54.840 0.116 0.000 0.866 19 L CB -0.007 42.098 42.059 0.076 0.000 1.132 19 L HN 0.444 nan 8.230 nan 0.000 0.486 20 K N -0.762 119.679 120.400 0.067 0.000 2.296 20 K HA -0.055 4.263 4.320 -0.002 0.000 0.200 20 K C 0.746 177.347 176.600 0.002 0.000 1.048 20 K CA 1.128 57.443 56.287 0.047 0.000 0.966 20 K CB -0.029 32.506 32.500 0.057 0.000 0.754 20 K HN 0.089 nan 8.250 nan 0.000 0.466 21 D N 0.598 120.984 120.400 -0.023 0.000 2.323 21 D HA -0.026 4.613 4.640 -0.002 0.000 0.209 21 D C 1.433 177.541 176.300 -0.320 0.000 0.973 21 D CA 0.475 54.405 54.000 -0.118 0.000 0.874 21 D CB 0.298 41.068 40.800 -0.050 0.000 0.930 21 D HN 0.140 nan 8.370 nan 0.000 0.521 22 L N 0.089 121.174 121.223 -0.230 0.000 2.357 22 L HA 0.350 4.688 4.340 -0.002 0.000 0.211 22 L C 0.538 177.357 176.870 -0.084 0.000 1.075 22 L CA 0.470 55.171 54.840 -0.231 0.000 0.830 22 L CB 0.409 42.451 42.059 -0.029 0.000 0.996 22 L HN -0.062 nan 8.230 nan 0.000 0.467 23 I N -2.790 117.758 120.570 -0.036 0.000 2.656 23 I HA 0.294 4.463 4.170 -0.002 0.000 0.292 23 I C -0.056 176.069 176.117 0.012 0.000 1.144 23 I CA -0.377 60.921 61.300 -0.004 0.000 1.038 23 I CB 1.919 39.921 38.000 0.004 0.000 1.244 23 I HN -0.031 nan 8.210 nan 0.000 0.420 24 N N 3.717 122.428 118.700 0.020 0.000 2.335 24 N HA 0.079 4.817 4.740 -0.002 0.000 0.197 24 N C -0.686 174.858 175.510 0.056 0.000 1.045 24 N CA 0.299 53.370 53.050 0.034 0.000 0.928 24 N CB 0.129 38.633 38.487 0.028 0.000 1.118 24 N HN 0.603 nan 8.380 nan 0.000 0.471 25 E N 0.745 120.976 120.200 0.051 0.000 2.174 25 E HA 0.583 4.932 4.350 -0.002 0.000 0.282 25 E C -0.855 175.779 176.600 0.057 0.000 0.992 25 E CA -0.432 56.007 56.400 0.066 0.000 0.803 25 E CB 1.811 31.543 29.700 0.054 0.000 1.090 25 E HN 0.268 nan 8.360 nan 0.000 0.396 26 A N 1.664 124.538 122.820 0.091 0.000 2.479 26 A HA 0.570 4.889 4.320 -0.002 0.000 0.296 26 A C -1.109 176.522 177.584 0.078 0.000 1.121 26 A CA -0.744 51.310 52.037 0.029 0.000 0.743 26 A CB 1.849 20.826 19.000 -0.037 0.000 1.323 26 A HN 0.671 nan 8.150 nan 0.000 0.415 27 C N 1.348 120.636 119.300 -0.021 0.000 2.301 27 C HA 0.694 5.152 4.460 -0.002 0.000 0.323 27 C C -1.368 173.603 174.990 -0.030 0.000 1.265 27 C CA -0.764 58.284 59.018 0.051 0.000 1.503 27 C CB -1.090 26.662 27.740 0.020 0.000 2.195 27 C HN 0.641 nan 8.230 nan 0.000 0.477 28 W N 4.456 125.743 121.300 -0.022 0.000 2.358 28 W HA 0.327 4.985 4.660 -0.003 0.000 0.307 28 W C 0.145 176.626 176.519 -0.064 0.000 1.203 28 W CA -0.157 57.166 57.345 -0.037 0.000 1.279 28 W CB 0.190 29.628 29.460 -0.036 0.000 1.264 28 W HN 0.583 nan 8.180 nan 0.000 0.474 29 D N 3.569 124.007 120.400 0.064 0.000 2.339 29 D HA 0.180 4.819 4.640 -0.002 0.000 0.256 29 D C -0.090 176.214 176.300 0.007 0.000 1.214 29 D CA 0.167 54.178 54.000 0.019 0.000 0.877 29 D CB 0.534 41.327 40.800 -0.011 0.000 1.111 29 D HN 0.048 nan 8.370 nan 0.000 0.478 30 I N 2.604 123.135 120.570 -0.065 0.000 2.355 30 I HA 0.241 4.410 4.170 -0.002 0.000 0.288 30 I C 0.608 176.665 176.117 -0.100 0.000 0.999 30 I CA -0.486 60.709 61.300 -0.175 0.000 1.163 30 I CB 0.754 38.431 38.000 -0.538 0.000 1.316 30 I HN 0.274 nan 8.210 nan 0.000 0.454 31 S N 3.514 119.208 115.700 -0.010 0.000 2.841 31 S HA 0.436 4.904 4.470 -0.002 0.000 0.318 31 S C 0.839 175.521 174.600 0.137 0.000 1.127 31 S CA 0.004 58.224 58.200 0.033 0.000 0.883 31 S CB 1.671 64.880 63.200 0.016 0.000 1.271 31 S HN 0.581 nan 8.310 nan 0.000 0.567 32 S N 0.056 115.825 115.700 0.114 0.000 2.501 32 S HA 0.003 4.472 4.470 -0.002 0.000 0.220 32 S C 1.681 176.295 174.600 0.023 0.000 0.997 32 S CA 0.744 59.044 58.200 0.167 0.000 0.919 32 S CB -0.731 62.536 63.200 0.111 0.000 0.778 32 S HN 1.063 nan 8.310 nan 0.000 0.523 33 S N 0.517 116.203 115.700 -0.024 0.000 2.558 33 S HA 0.542 5.011 4.470 -0.002 0.000 0.217 33 S C 1.040 175.541 174.600 -0.166 0.000 0.975 33 S CA 0.330 58.478 58.200 -0.088 0.000 0.912 33 S CB -0.340 62.836 63.200 -0.039 0.000 0.776 33 S HN 1.300 nan 8.310 nan 0.000 0.526 34 G N -0.193 108.507 108.800 -0.167 0.000 2.325 34 G HA2 0.226 4.185 3.960 -0.002 0.000 0.285 34 G HA3 0.226 4.185 3.960 -0.002 0.000 0.285 34 G C -1.514 173.418 174.900 0.055 0.000 1.303 34 G CA -0.416 44.587 45.100 -0.162 0.000 0.970 34 G HN 0.568 nan 8.290 nan 0.000 0.490 35 V N 1.693 121.685 119.914 0.130 0.000 2.483 35 V HA 0.696 4.815 4.120 -0.002 0.000 0.295 35 V C -0.230 175.917 176.094 0.089 0.000 1.035 35 V CA -0.843 61.556 62.300 0.165 0.000 0.896 35 V CB 1.663 33.689 31.823 0.338 0.000 0.986 35 V HN 0.669 nan 8.190 nan 0.000 0.447 36 N N 3.705 122.425 118.700 0.034 0.000 2.336 36 N HA 0.587 5.326 4.740 -0.002 0.000 0.290 36 N C -1.668 173.753 175.510 -0.149 0.000 1.058 36 N CA -0.415 52.599 53.050 -0.059 0.000 0.865 36 N CB 2.935 41.393 38.487 -0.049 0.000 1.581 36 N HN 0.588 nan 8.380 nan 0.000 0.480 37 L N 1.643 122.720 121.223 -0.244 0.000 2.438 37 L HA 0.468 4.807 4.340 -0.002 0.000 0.270 37 L C -1.289 175.436 176.870 -0.241 0.000 0.972 37 L CA -0.361 54.256 54.840 -0.372 0.000 0.831 37 L CB 2.058 43.674 42.059 -0.738 0.000 1.273 37 L HN 0.500 nan 8.230 nan 0.000 0.405 38 Q N 3.265 122.949 119.800 -0.194 0.000 2.271 38 Q HA 0.627 4.966 4.340 -0.002 0.000 0.268 38 Q C -1.766 174.162 176.000 -0.120 0.000 1.021 38 Q CA -0.348 55.375 55.803 -0.134 0.000 0.802 38 Q CB 2.264 30.942 28.738 -0.100 0.000 1.282 38 Q HN 0.653 nan 8.270 nan 0.000 0.431 39 S N 3.328 118.967 115.700 -0.102 0.000 2.552 39 S HA 0.531 4.999 4.470 -0.002 0.000 0.272 39 S C -1.016 173.545 174.600 -0.064 0.000 1.150 39 S CA -0.702 57.450 58.200 -0.081 0.000 0.849 39 S CB 1.179 64.333 63.200 -0.076 0.000 1.113 39 S HN 0.619 nan 8.310 nan 0.000 0.458 40 M N 3.293 122.841 119.600 -0.086 0.000 2.226 40 M HA 0.248 4.727 4.480 -0.002 0.000 0.324 40 M C 0.314 176.593 176.300 -0.034 0.000 1.112 40 M CA -0.130 55.107 55.300 -0.105 0.000 1.176 40 M CB -0.164 32.269 32.600 -0.278 0.000 1.430 40 M HN 0.872 nan 8.290 nan 0.000 0.462 41 D N 0.038 120.447 120.400 0.016 0.000 2.398 41 D HA 0.100 4.739 4.640 -0.002 0.000 0.247 41 D C 0.803 177.134 176.300 0.051 0.000 1.227 41 D CA -0.339 53.694 54.000 0.056 0.000 0.980 41 D CB 0.270 41.155 40.800 0.141 0.000 1.106 41 D HN 0.579 nan 8.370 nan 0.000 0.493 42 S N -0.987 114.743 115.700 0.050 0.000 2.555 42 S HA -0.073 4.395 4.470 -0.002 0.000 0.230 42 S C 1.173 175.832 174.600 0.099 0.000 0.978 42 S CA 0.247 58.483 58.200 0.059 0.000 0.934 42 S CB -0.439 62.778 63.200 0.028 0.000 0.766 42 S HN 0.365 nan 8.310 nan 0.000 0.533 43 S N 0.439 116.220 115.700 0.134 0.000 2.557 43 S HA 0.219 4.688 4.470 -0.002 0.000 0.223 43 S C 0.144 174.868 174.600 0.206 0.000 0.969 43 S CA -0.234 58.070 58.200 0.173 0.000 0.927 43 S CB -0.480 62.865 63.200 0.241 0.000 0.806 43 S HN 0.743 nan 8.310 nan 0.000 0.489 44 H N -0.079 119.030 119.070 0.064 0.000 2.822 44 H HA -0.166 4.389 4.556 -0.002 0.000 0.295 44 H C 0.746 176.086 175.328 0.020 0.000 1.151 44 H CA 0.742 56.815 56.048 0.040 0.000 1.151 44 H CB -1.763 28.016 29.762 0.029 0.000 1.343 44 H HN 0.243 nan 8.280 nan 0.000 0.382 45 V N -1.411 118.508 119.914 0.008 0.000 2.502 45 V HA 0.040 4.158 4.120 -0.002 0.000 0.234 45 V C 1.431 177.468 176.094 -0.095 0.000 1.072 45 V CA 1.096 63.327 62.300 -0.115 0.000 1.094 45 V CB 0.117 31.655 31.823 -0.474 0.000 0.761 45 V HN 0.552 nan 8.190 nan 0.000 0.489 46 S N 0.700 116.385 115.700 -0.023 0.000 2.687 46 S HA 0.675 5.143 4.470 -0.002 0.000 0.283 46 S C -0.901 173.778 174.600 0.130 0.000 1.170 46 S CA -0.471 57.820 58.200 0.151 0.000 1.008 46 S CB 1.903 65.370 63.200 0.444 0.000 1.026 46 S HN 0.284 nan 8.310 nan 0.000 0.541 47 L N 1.812 123.139 121.223 0.174 0.000 2.346 47 L HA 0.794 5.133 4.340 -0.002 0.000 0.276 47 L C -1.283 175.689 176.870 0.170 0.000 1.006 47 L CA -0.538 54.367 54.840 0.108 0.000 0.817 47 L CB 1.833 43.902 42.059 0.017 0.000 1.272 47 L HN 0.658 nan 8.230 nan 0.000 0.421 48 V N 3.961 123.917 119.914 0.070 0.000 2.715 48 V HA 0.639 4.758 4.120 -0.002 0.000 0.310 48 V C -0.643 175.417 176.094 -0.057 0.000 1.054 48 V CA -0.614 61.667 62.300 -0.033 0.000 0.928 48 V CB 1.595 33.382 31.823 -0.059 0.000 1.007 48 V HN 0.788 nan 8.190 nan 0.000 0.437 49 Q N 3.304 123.052 119.800 -0.088 0.000 2.295 49 Q HA 0.461 4.799 4.340 -0.002 0.000 0.259 49 Q C -2.068 173.888 176.000 -0.074 0.000 0.966 49 Q CA -0.553 55.224 55.803 -0.043 0.000 0.763 49 Q CB 2.292 31.090 28.738 0.100 0.000 1.283 49 Q HN 0.766 nan 8.270 nan 0.000 0.445 50 L N 2.877 124.015 121.223 -0.142 0.000 2.317 50 L HA 0.683 5.021 4.340 -0.002 0.000 0.281 50 L C -1.076 175.686 176.870 -0.180 0.000 1.024 50 L CA 0.246 54.991 54.840 -0.159 0.000 0.810 50 L CB 2.067 44.004 42.059 -0.203 0.000 1.240 50 L HN 0.459 nan 8.230 nan 0.000 0.427 51 T N 6.362 120.742 114.554 -0.290 0.000 2.879 51 T HA 0.558 4.907 4.350 -0.002 0.000 0.290 51 T C -0.698 173.884 174.700 -0.197 0.000 0.993 51 T CA -0.260 61.656 62.100 -0.307 0.000 0.975 51 T CB 0.937 69.433 68.868 -0.620 0.000 0.981 51 T HN 0.463 nan 8.240 nan 0.000 0.439 52 L N 3.665 124.881 121.223 -0.012 0.000 2.388 52 L HA 0.495 4.834 4.340 -0.002 0.000 0.267 52 L C 0.493 177.459 176.870 0.159 0.000 0.995 52 L CA -0.884 54.019 54.840 0.105 0.000 0.864 52 L CB 1.258 43.484 42.059 0.278 0.000 1.216 52 L HN 0.382 nan 8.230 nan 0.000 0.430 53 R N 0.655 121.186 120.500 0.052 0.000 2.679 53 R HA 0.032 4.371 4.340 -0.002 0.000 0.268 53 R C 1.453 177.779 176.300 0.043 0.000 1.044 53 R CA 0.324 56.426 56.100 0.004 0.000 1.105 53 R CB 0.908 31.195 30.300 -0.022 0.000 0.989 53 R HN 0.766 nan 8.270 nan 0.000 0.447 54 S N 1.626 117.175 115.700 -0.253 0.000 2.400 54 S HA -0.190 4.279 4.470 -0.002 0.000 0.232 54 S C 1.129 175.681 174.600 -0.079 0.000 1.025 54 S CA 1.349 59.148 58.200 -0.668 0.000 0.993 54 S CB -0.141 62.440 63.200 -1.032 0.000 0.808 54 S HN 0.649 nan 8.310 nan 0.000 0.478 55 E N 1.569 121.754 120.200 -0.024 0.000 2.409 55 E HA 0.132 4.481 4.350 -0.002 0.000 0.198 55 E C 1.924 178.574 176.600 0.083 0.000 1.024 55 E CA 0.728 57.152 56.400 0.041 0.000 0.861 55 E CB -0.682 29.025 29.700 0.011 0.000 0.788 55 E HN 0.703 nan 8.360 nan 0.000 0.521 56 G N -0.238 108.624 108.800 0.103 0.000 2.777 56 G HA2 0.016 3.975 3.960 -0.002 0.000 0.211 56 G HA3 0.016 3.975 3.960 -0.002 0.000 0.211 56 G C -0.028 174.822 174.900 -0.083 0.000 1.149 56 G CA -0.250 44.838 45.100 -0.020 0.000 0.785 56 G HN 0.031 nan 8.290 nan 0.000 0.536 57 F N 0.941 120.937 119.950 0.077 0.000 2.397 57 F HA 0.317 4.843 4.527 -0.002 0.000 0.331 57 F C 1.217 177.076 175.800 0.099 0.000 1.090 57 F CA -1.293 56.782 58.000 0.124 0.000 1.065 57 F CB 1.665 40.815 39.000 0.250 0.000 1.184 57 F HN 0.106 nan 8.300 nan 0.000 0.499 58 D N -1.545 119.006 120.400 0.252 0.000 2.348 58 D HA 0.034 4.673 4.640 -0.002 0.000 0.211 58 D C 0.066 176.456 176.300 0.150 0.000 0.998 58 D CA 0.513 54.606 54.000 0.155 0.000 0.873 58 D CB -0.084 40.772 40.800 0.092 0.000 0.925 58 D HN 0.341 nan 8.370 nan 0.000 0.524 59 T N -0.845 113.822 114.554 0.188 0.000 2.909 59 T HA 0.474 4.823 4.350 -0.002 0.000 0.299 59 T C -1.756 173.062 174.700 0.197 0.000 1.073 59 T CA -0.658 61.527 62.100 0.142 0.000 0.999 59 T CB 1.999 70.899 68.868 0.053 0.000 1.098 59 T HN 0.112 nan 8.240 nan 0.000 0.477 60 Y N 1.324 121.629 120.300 0.009 0.000 2.376 60 Y HA 0.541 5.090 4.550 -0.003 0.000 0.321 60 Y C -0.973 174.921 175.900 -0.010 0.000 1.189 60 Y CA -0.778 57.303 58.100 -0.033 0.000 1.069 60 Y CB 1.210 39.666 38.460 -0.006 0.000 1.292 60 Y HN 0.595 nan 8.280 nan 0.000 0.430 61 R N 5.449 125.833 120.500 -0.194 0.000 2.533 61 R HA 0.728 5.066 4.340 -0.002 0.000 0.288 61 R C -2.276 173.978 176.300 -0.077 0.000 1.039 61 R CA -0.465 55.606 56.100 -0.048 0.000 0.909 61 R CB 1.496 31.739 30.300 -0.093 0.000 1.195 61 R HN 0.758 nan 8.270 nan 0.000 0.438 62 C N 4.614 123.971 119.300 0.095 0.000 2.620 62 C HA 0.350 4.809 4.460 -0.002 0.000 0.356 62 C C 0.289 175.331 174.990 0.087 0.000 1.082 62 C CA -0.601 58.488 59.018 0.117 0.000 1.293 62 C CB 1.125 28.970 27.740 0.175 0.000 1.836 62 C HN 0.940 nan 8.230 nan 0.000 0.453 63 D N 1.848 122.282 120.400 0.057 0.000 2.213 63 D HA 0.088 4.727 4.640 -0.002 0.000 0.205 63 D C 0.847 177.166 176.300 0.032 0.000 0.961 63 D CA 1.002 55.025 54.000 0.039 0.000 0.853 63 D CB 0.279 41.094 40.800 0.025 0.000 0.967 63 D HN 0.595 nan 8.370 nan 0.000 0.496 64 R N 1.061 121.577 120.500 0.026 0.000 2.515 64 R HA 0.146 4.484 4.340 -0.002 0.000 0.278 64 R C -1.358 174.942 176.300 0.000 0.000 1.107 64 R CA -0.623 55.485 56.100 0.013 0.000 0.945 64 R CB 1.097 31.404 30.300 0.011 0.000 1.219 64 R HN -0.170 nan 8.270 nan 0.000 0.434 65 N N 4.042 122.740 118.700 -0.003 0.000 2.411 65 N HA 0.062 4.801 4.740 -0.002 0.000 0.261 65 N C -0.803 174.691 175.510 -0.027 0.000 1.248 65 N CA 0.499 53.538 53.050 -0.018 0.000 0.885 65 N CB 0.381 38.863 38.487 -0.009 0.000 1.062 65 N HN 0.448 nan 8.380 nan 0.000 0.471 66 L N 1.529 122.720 121.223 -0.054 0.000 2.342 66 L HA 0.745 5.084 4.340 -0.002 0.000 0.271 66 L C -0.180 176.673 176.870 -0.029 0.000 1.008 66 L CA -1.385 53.428 54.840 -0.046 0.000 0.818 66 L CB 1.891 43.905 42.059 -0.075 0.000 1.296 66 L HN 0.529 nan 8.230 nan 0.000 0.427 67 A N 4.067 126.886 122.820 -0.002 0.000 2.328 67 A HA 0.721 5.040 4.320 -0.002 0.000 0.318 67 A C -0.431 177.179 177.584 0.044 0.000 1.347 67 A CA -0.446 51.605 52.037 0.023 0.000 0.842 67 A CB 0.492 19.503 19.000 0.019 0.000 1.148 67 A HN 0.732 nan 8.150 nan 0.000 0.499 68 M N 2.845 122.493 119.600 0.080 0.000 2.088 68 M HA 0.376 4.854 4.480 -0.002 0.000 0.346 68 M C 0.585 176.978 176.300 0.156 0.000 1.111 68 M CA -0.193 55.157 55.300 0.084 0.000 1.017 68 M CB 1.673 34.298 32.600 0.042 0.000 1.568 68 M HN 0.702 nan 8.290 nan 0.000 0.445 69 G N 3.248 112.114 108.800 0.109 0.000 2.320 69 G HA2 0.565 4.523 3.960 -0.002 0.000 0.300 69 G HA3 0.565 4.523 3.960 -0.002 0.000 0.300 69 G C -0.631 174.343 174.900 0.124 0.000 1.126 69 G CA -0.336 44.839 45.100 0.125 0.000 0.896 69 G HN 0.551 nan 8.290 nan 0.000 0.436 70 V N 2.551 122.576 119.914 0.185 0.000 2.823 70 V HA 0.401 4.520 4.120 -0.002 0.000 0.312 70 V C -0.188 175.998 176.094 0.152 0.000 1.072 70 V CA -1.527 60.865 62.300 0.154 0.000 0.937 70 V CB 2.140 34.081 31.823 0.197 0.000 1.013 70 V HN 0.730 nan 8.190 nan 0.000 0.430 71 N N 2.555 121.317 118.700 0.103 0.000 2.406 71 N HA 0.271 5.009 4.740 -0.002 0.000 0.251 71 N C 0.759 176.333 175.510 0.106 0.000 1.069 71 N CA -0.203 52.902 53.050 0.093 0.000 0.947 71 N CB 1.316 39.839 38.487 0.060 0.000 1.111 71 N HN 0.727 nan 8.380 nan 0.000 0.497 72 L N 2.397 123.700 121.223 0.133 0.000 2.275 72 L HA -0.113 4.226 4.340 -0.002 0.000 0.215 72 L C 1.958 178.886 176.870 0.097 0.000 1.119 72 L CA 0.861 55.794 54.840 0.153 0.000 0.790 72 L CB -0.254 41.905 42.059 0.166 0.000 0.919 72 L HN 0.509 nan 8.230 nan 0.000 0.443 73 T N -0.712 113.882 114.554 0.066 0.000 2.851 73 T HA -0.112 4.237 4.350 -0.002 0.000 0.262 73 T C 2.129 176.848 174.700 0.033 0.000 1.043 73 T CA 1.510 63.637 62.100 0.044 0.000 1.140 73 T CB -0.029 68.859 68.868 0.033 0.000 0.872 73 T HN 0.521 nan 8.240 nan 0.000 0.446 74 S N 1.691 117.411 115.700 0.033 0.000 2.399 74 S HA -0.090 4.379 4.470 -0.002 0.000 0.231 74 S C 2.079 176.682 174.600 0.004 0.000 1.022 74 S CA 1.140 59.350 58.200 0.017 0.000 0.983 74 S CB -0.564 62.648 63.200 0.020 0.000 0.803 74 S HN 0.496 nan 8.310 nan 0.000 0.480 75 M N 1.290 120.903 119.600 0.022 0.000 2.288 75 M HA 0.040 4.518 4.480 -0.002 0.000 0.266 75 M C 2.288 178.597 176.300 0.015 0.000 1.072 75 M CA 1.319 56.625 55.300 0.010 0.000 1.132 75 M CB -0.230 32.381 32.600 0.018 0.000 1.386 75 M HN 0.386 nan 8.290 nan 0.000 0.432 76 S N 0.664 116.384 115.700 0.032 0.000 2.368 76 S HA -0.134 4.335 4.470 -0.002 0.000 0.224 76 S C 1.726 176.319 174.600 -0.011 0.000 1.029 76 S CA 1.421 59.635 58.200 0.023 0.000 0.988 76 S CB -0.094 63.128 63.200 0.036 0.000 0.838 76 S HN 0.527 nan 8.310 nan 0.000 0.462 77 K N 0.772 121.163 120.400 -0.016 0.000 1.987 77 K HA -0.112 4.207 4.320 -0.002 0.000 0.216 77 K C 2.019 178.571 176.600 -0.081 0.000 1.051 77 K CA 1.974 58.238 56.287 -0.037 0.000 0.942 77 K CB -0.576 31.908 32.500 -0.028 0.000 0.722 77 K HN 0.383 nan 8.250 nan 0.000 0.444 78 I N 1.352 121.852 120.570 -0.117 0.000 2.113 78 I HA -0.356 3.812 4.170 -0.002 0.000 0.242 78 I C 2.342 178.416 176.117 -0.071 0.000 1.057 78 I CA 1.542 62.711 61.300 -0.219 0.000 1.314 78 I CB -0.441 37.426 38.000 -0.221 0.000 1.022 78 I HN 0.186 nan 8.210 nan 0.000 0.408 79 L N 0.170 121.379 121.223 -0.024 0.000 2.353 79 L HA -0.192 4.147 4.340 -0.002 0.000 0.220 79 L C 2.403 179.141 176.870 -0.219 0.000 1.133 79 L CA 1.093 55.860 54.840 -0.121 0.000 0.798 79 L CB -0.407 41.617 42.059 -0.059 0.000 0.922 79 L HN 0.202 nan 8.230 nan 0.000 0.445 80 K N -0.954 119.368 120.400 -0.130 0.000 2.217 80 K HA -0.111 4.207 4.320 -0.002 0.000 0.202 80 K C 2.099 178.629 176.600 -0.117 0.000 1.051 80 K CA 0.959 57.180 56.287 -0.109 0.000 0.952 80 K CB -0.112 32.351 32.500 -0.060 0.000 0.736 80 K HN 0.375 nan 8.250 nan 0.000 0.453 81 C N 0.946 120.181 119.300 -0.108 0.000 2.419 81 C HA 0.026 4.484 4.460 -0.002 0.000 0.283 81 C C 1.388 176.334 174.990 -0.072 0.000 1.373 81 C CA -0.259 58.751 59.018 -0.013 0.000 1.781 81 C CB -1.021 26.777 27.740 0.097 0.000 1.886 81 C HN 0.381 nan 8.230 nan 0.000 0.520 82 A N 0.744 123.294 122.820 -0.449 0.000 2.354 82 A HA 0.538 4.857 4.320 -0.002 0.000 0.269 82 A C 0.832 178.256 177.584 -0.266 0.000 1.109 82 A CA 0.346 52.029 52.037 -0.590 0.000 0.800 82 A CB -0.022 18.098 19.000 -1.468 0.000 1.045 82 A HN 0.507 nan 8.150 nan 0.000 0.489 83 G N 0.811 109.532 108.800 -0.131 0.000 2.474 83 G HA2 0.052 4.010 3.960 -0.002 0.000 0.233 83 G HA3 0.052 4.010 3.960 -0.002 0.000 0.233 83 G C 0.633 175.474 174.900 -0.100 0.000 1.278 83 G CA -0.289 44.765 45.100 -0.077 0.000 0.861 83 G HN 0.805 nan 8.290 nan 0.000 0.567 84 N N 0.005 118.664 118.700 -0.070 0.000 2.459 84 N HA -0.076 4.662 4.740 -0.002 0.000 0.181 84 N C 1.455 176.939 175.510 -0.045 0.000 1.046 84 N CA 0.681 53.692 53.050 -0.064 0.000 0.904 84 N CB 0.370 38.829 38.487 -0.047 0.000 0.964 84 N HN 0.686 nan 8.380 nan 0.000 0.444 85 E N 0.624 120.805 120.200 -0.031 0.000 2.451 85 E HA 0.082 4.431 4.350 -0.002 0.000 0.194 85 E C -1.023 175.576 176.600 -0.002 0.000 1.027 85 E CA -0.245 56.147 56.400 -0.013 0.000 0.914 85 E CB 0.147 29.844 29.700 -0.006 0.000 1.054 85 E HN 0.052 nan 8.360 nan 0.000 0.461 86 D N -0.103 120.290 120.400 -0.011 0.000 2.255 86 D HA 0.208 4.847 4.640 -0.002 0.000 0.249 86 D C -0.115 176.211 176.300 0.044 0.000 1.078 86 D CA -0.225 53.789 54.000 0.024 0.000 0.896 86 D CB 1.037 41.847 40.800 0.018 0.000 1.194 86 D HN 0.148 nan 8.370 nan 0.000 0.429 87 I N 2.910 123.524 120.570 0.073 0.000 2.396 87 I HA 0.125 4.294 4.170 -0.002 0.000 0.289 87 I C 0.166 176.370 176.117 0.145 0.000 1.056 87 I CA -0.114 61.236 61.300 0.085 0.000 1.365 87 I CB 0.357 38.396 38.000 0.065 0.000 1.407 87 I HN 0.094 nan 8.210 nan 0.000 0.509 88 I N 5.822 126.486 120.570 0.156 0.000 2.392 88 I HA 0.327 4.496 4.170 -0.002 0.000 0.295 88 I C -0.137 176.068 176.117 0.146 0.000 0.985 88 I CA -0.314 61.127 61.300 0.236 0.000 1.221 88 I CB 1.762 39.913 38.000 0.251 0.000 1.366 88 I HN 0.468 nan 8.210 nan 0.000 0.467 89 T N 6.917 121.527 114.554 0.093 0.000 2.809 89 T HA 0.522 4.870 4.350 -0.002 0.000 0.284 89 T C -0.174 174.489 174.700 -0.062 0.000 0.992 89 T CA -0.501 61.594 62.100 -0.009 0.000 0.957 89 T CB 1.354 70.190 68.868 -0.054 0.000 0.942 89 T HN 0.274 nan 8.240 nan 0.000 0.439 90 L N 3.588 124.737 121.223 -0.123 0.000 2.289 90 L HA 0.666 5.004 4.340 -0.002 0.000 0.285 90 L C 0.418 177.040 176.870 -0.414 0.000 1.049 90 L CA -0.730 54.002 54.840 -0.180 0.000 0.804 90 L CB 1.170 43.188 42.059 -0.068 0.000 1.195 90 L HN 0.396 nan 8.230 nan 0.000 0.428 91 R N 2.432 122.766 120.500 -0.276 0.000 2.604 91 R HA 0.833 5.172 4.340 -0.002 0.000 0.281 91 R C -1.688 174.553 176.300 -0.099 0.000 1.020 91 R CA -0.399 55.519 56.100 -0.304 0.000 0.899 91 R CB 2.341 32.507 30.300 -0.222 0.000 1.205 91 R HN 0.778 nan 8.270 nan 0.000 0.450 92 A N 2.004 124.821 122.820 -0.005 0.000 2.556 92 A HA 0.376 4.695 4.320 -0.002 0.000 0.294 92 A C -0.437 177.170 177.584 0.038 0.000 1.091 92 A CA -0.571 51.502 52.037 0.060 0.000 0.704 92 A CB 2.036 21.125 19.000 0.148 0.000 1.300 92 A HN 0.802 nan 8.150 nan 0.000 0.406 93 E N 0.259 120.469 120.200 0.017 0.000 2.489 93 E HA 0.122 4.470 4.350 -0.002 0.000 0.204 93 E C -1.025 175.583 176.600 0.013 0.000 1.006 93 E CA 0.374 56.778 56.400 0.006 0.000 0.936 93 E CB 0.327 30.021 29.700 -0.010 0.000 1.002 93 E HN 0.634 nan 8.360 nan 0.000 0.488 94 D N 0.669 121.081 120.400 0.019 0.000 2.791 94 D HA -0.068 4.571 4.640 -0.002 0.000 0.111 94 D C -0.528 175.777 176.300 0.008 0.000 0.940 94 D CA -0.001 54.007 54.000 0.013 0.000 1.140 94 D CB -1.001 39.804 40.800 0.009 0.000 0.616 94 D HN 0.095 nan 8.370 nan 0.000 0.522 95 N N -0.734 117.971 118.700 0.008 0.000 1.641 95 N HA -0.095 4.643 4.740 -0.002 0.000 0.233 95 N C -0.168 175.347 175.510 0.008 0.000 0.914 95 N CA 0.451 53.506 53.050 0.008 0.000 1.283 95 N CB -1.314 37.177 38.487 0.006 0.000 1.787 95 N HN 0.606 nan 8.380 nan 0.000 0.378 96 A N 1.868 124.693 122.820 0.007 0.000 2.591 96 A HA 0.237 4.556 4.320 -0.002 0.000 0.265 96 A C 0.762 178.349 177.584 0.005 0.000 0.946 96 A CA 2.461 54.502 52.037 0.007 0.000 0.928 96 A CB -1.766 17.237 19.000 0.005 0.000 0.816 96 A HN 1.307 nan 8.150 nan 0.000 0.466 97 D N 0.214 120.619 120.400 0.007 0.000 4.121 97 D HA -0.037 4.602 4.640 -0.002 0.000 0.291 97 D C 0.111 176.411 176.300 -0.000 0.000 2.247 97 D CA 2.327 56.329 54.000 0.004 0.000 1.125 97 D CB -1.771 39.031 40.800 0.002 0.000 1.032 97 D HN 2.540 nan 8.370 nan 0.000 1.224 98 T N -3.654 110.897 114.554 -0.005 0.000 1.396 98 T HA -0.111 4.238 4.350 -0.002 0.000 0.668 98 T C -0.303 174.392 174.700 -0.009 0.000 0.967 98 T CA 0.456 62.549 62.100 -0.012 0.000 3.555 98 T CB -1.016 67.842 68.868 -0.018 0.000 1.989 98 T HN 1.419 nan 8.240 nan 0.000 0.356 99 L N 4.076 125.288 121.223 -0.018 0.000 2.265 99 L HA 0.746 5.085 4.340 -0.002 0.000 0.289 99 L C 0.392 177.238 176.870 -0.040 0.000 1.033 99 L CA -0.177 54.647 54.840 -0.026 0.000 0.814 99 L CB 0.737 42.763 42.059 -0.056 0.000 1.203 99 L HN 0.977 nan 8.230 nan 0.000 0.423 100 A N 5.931 128.718 122.820 -0.055 0.000 2.328 100 A HA 0.656 4.975 4.320 -0.002 0.000 0.284 100 A C -0.911 176.610 177.584 -0.104 0.000 1.160 100 A CA -0.372 51.617 52.037 -0.079 0.000 0.818 100 A CB 0.081 19.023 19.000 -0.096 0.000 1.087 100 A HN 0.670 nan 8.150 nan 0.000 0.504 101 L N 3.324 124.468 121.223 -0.133 0.000 2.316 101 L HA 0.449 4.788 4.340 -0.002 0.000 0.280 101 L C -0.514 176.052 176.870 -0.507 0.000 1.006 101 L CA -0.243 54.462 54.840 -0.225 0.000 0.836 101 L CB 1.666 43.637 42.059 -0.146 0.000 1.221 101 L HN 0.378 nan 8.230 nan 0.000 0.418 102 V N 3.570 123.264 119.914 -0.366 0.000 2.370 102 V HA 0.458 4.577 4.120 -0.002 0.000 0.283 102 V C -0.588 175.437 176.094 -0.114 0.000 1.023 102 V CA -0.413 61.687 62.300 -0.333 0.000 0.857 102 V CB 1.025 32.755 31.823 -0.156 0.000 0.985 102 V HN 0.336 nan 8.190 nan 0.000 0.443 103 F N 2.722 122.710 119.950 0.063 0.000 2.361 103 F HA 0.560 5.088 4.527 0.003 0.000 0.364 103 F C 0.531 176.349 175.800 0.031 0.000 1.117 103 F CA -1.725 56.307 58.000 0.055 0.000 1.071 103 F CB 0.889 39.941 39.000 0.087 0.000 1.188 103 F HN 0.492 nan 8.300 nan 0.000 0.464 104 E N 2.076 122.390 120.200 0.190 0.000 2.114 104 E HA 0.631 4.980 4.350 -0.002 0.000 0.266 104 E C -0.361 176.291 176.600 0.087 0.000 0.896 104 E CA -0.855 55.607 56.400 0.103 0.000 0.750 104 E CB 1.674 31.409 29.700 0.059 0.000 1.121 104 E HN 0.664 nan 8.360 nan 0.000 0.413 105 A N 4.617 127.483 122.820 0.075 0.000 2.466 105 A HA 0.154 4.473 4.320 -0.002 0.000 0.238 105 A C -1.450 176.155 177.584 0.036 0.000 1.074 105 A CA -0.947 51.122 52.037 0.052 0.000 0.774 105 A CB -0.019 19.009 19.000 0.046 0.000 1.015 105 A HN 0.442 nan 8.150 nan 0.000 0.498 106 P HA -0.171 nan 4.420 nan 0.000 0.215 106 P C 0.271 177.581 177.300 0.018 0.000 1.163 106 P CA 2.138 65.251 63.100 0.021 0.000 0.894 106 P CB -0.103 31.605 31.700 0.014 0.000 0.791 107 N N -1.650 117.059 118.700 0.015 0.000 2.328 107 N HA 0.107 4.846 4.740 -0.002 0.000 0.247 107 N C -0.224 175.293 175.510 0.011 0.000 1.165 107 N CA -0.274 52.783 53.050 0.012 0.000 0.873 107 N CB 0.031 38.524 38.487 0.009 0.000 1.125 107 N HN -0.122 nan 8.380 nan 0.000 0.513 108 Q N -1.030 118.779 119.800 0.014 0.000 2.430 108 Q HA -0.173 4.166 4.340 -0.002 0.000 0.226 108 Q C 0.529 176.535 176.000 0.010 0.000 0.681 108 Q CA 1.284 57.094 55.803 0.011 0.000 1.295 108 Q CB -1.955 26.787 28.738 0.007 0.000 1.294 108 Q HN 0.856 nan 8.270 nan 0.000 0.805 109 E N 1.239 121.446 120.200 0.013 0.000 2.274 109 E HA 0.017 4.366 4.350 -0.002 0.000 0.194 109 E C 0.659 177.267 176.600 0.013 0.000 0.996 109 E CA 0.801 57.208 56.400 0.011 0.000 0.840 109 E CB 0.417 30.125 29.700 0.013 0.000 0.772 109 E HN 0.373 nan 8.360 nan 0.000 0.491 110 K N 0.256 120.667 120.400 0.019 0.000 2.570 110 K HA 0.349 4.667 4.320 -0.002 0.000 0.256 110 K C -2.068 174.551 176.600 0.033 0.000 0.939 110 K CA -0.419 55.883 56.287 0.024 0.000 0.833 110 K CB 2.472 34.993 32.500 0.036 0.000 1.318 110 K HN -0.071 nan 8.250 nan 0.000 0.433 111 V N 1.983 121.907 119.914 0.016 0.000 2.709 111 V HA 0.469 4.587 4.120 -0.002 0.000 0.308 111 V C -0.805 175.273 176.094 -0.025 0.000 1.062 111 V CA -0.767 61.537 62.300 0.007 0.000 0.901 111 V CB 2.099 33.909 31.823 -0.022 0.000 1.003 111 V HN 0.766 nan 8.190 nan 0.000 0.425 112 S N 2.646 118.329 115.700 -0.029 0.000 2.596 112 S HA 0.432 4.900 4.470 -0.002 0.000 0.318 112 S C -1.050 173.352 174.600 -0.331 0.000 1.097 112 S CA -0.482 57.635 58.200 -0.139 0.000 1.080 112 S CB 1.197 64.473 63.200 0.127 0.000 0.991 112 S HN 0.852 nan 8.310 nan 0.000 0.471 113 D N 2.583 122.722 120.400 -0.435 0.000 2.441 113 D HA 0.372 5.011 4.640 -0.002 0.000 0.231 113 D C -1.257 174.726 176.300 -0.529 0.000 1.073 113 D CA -0.220 53.550 54.000 -0.383 0.000 0.850 113 D CB 0.308 40.963 40.800 -0.243 0.000 1.062 113 D HN 0.347 nan 8.370 nan 0.000 0.524 114 Y N 1.267 121.409 120.300 -0.264 0.000 2.528 114 Y HA 0.506 5.053 4.550 -0.004 0.000 0.335 114 Y C 0.523 176.334 175.900 -0.149 0.000 1.093 114 Y CA -0.817 57.172 58.100 -0.185 0.000 1.134 114 Y CB 1.825 40.170 38.460 -0.192 0.000 1.253 114 Y HN 0.228 nan 8.280 nan 0.000 0.478 115 E N 2.440 122.693 120.200 0.087 0.000 2.287 115 E HA 0.332 4.680 4.350 -0.002 0.000 0.274 115 E C -1.636 174.984 176.600 0.033 0.000 0.896 115 E CA -0.639 55.773 56.400 0.019 0.000 0.788 115 E CB 1.619 31.310 29.700 -0.016 0.000 1.244 115 E HN 0.620 nan 8.360 nan 0.000 0.408 116 M N 3.707 123.314 119.600 0.012 0.000 2.205 116 M HA 0.391 4.869 4.480 -0.002 0.000 0.344 116 M C -0.944 175.359 176.300 0.004 0.000 1.085 116 M CA -0.529 54.777 55.300 0.009 0.000 1.001 116 M CB 0.861 33.455 32.600 -0.009 0.000 1.626 116 M HN 0.178 nan 8.290 nan 0.000 0.442 117 K N 4.869 125.275 120.400 0.011 0.000 2.368 117 K HA 0.324 4.643 4.320 -0.002 0.000 0.282 117 K C -1.147 175.461 176.600 0.014 0.000 1.035 117 K CA -0.012 56.281 56.287 0.011 0.000 0.973 117 K CB 0.501 33.010 32.500 0.015 0.000 0.957 117 K HN 0.671 nan 8.250 nan 0.000 0.474 118 L N 5.130 126.361 121.223 0.014 0.000 2.307 118 L HA 0.393 4.732 4.340 -0.002 0.000 0.282 118 L C 0.482 177.368 176.870 0.026 0.000 1.051 118 L CA -0.768 54.085 54.840 0.022 0.000 0.804 118 L CB 1.024 43.094 42.059 0.019 0.000 1.197 118 L HN 0.510 nan 8.230 nan 0.000 0.431 119 M N 0.002 119.623 119.600 0.036 0.000 2.368 119 M HA 0.428 4.907 4.480 -0.002 0.000 0.311 119 M C -0.815 175.506 176.300 0.034 0.000 1.168 119 M CA -0.489 54.830 55.300 0.033 0.000 1.044 119 M CB 1.339 33.960 32.600 0.035 0.000 1.506 119 M HN 0.333 nan 8.290 nan 0.000 0.475 120 D N 2.460 122.877 120.400 0.028 0.000 2.380 120 D HA 0.555 5.194 4.640 -0.002 0.000 0.230 120 D C -1.271 175.046 176.300 0.028 0.000 1.154 120 D CA -0.133 53.883 54.000 0.027 0.000 0.859 120 D CB 0.405 41.217 40.800 0.020 0.000 1.045 120 D HN 0.567 nan 8.370 nan 0.000 0.495 121 L N 3.146 124.388 121.223 0.033 0.000 2.362 121 L HA 0.388 4.727 4.340 -0.002 0.000 0.271 121 L C 0.398 177.283 176.870 0.024 0.000 1.002 121 L CA -1.218 53.641 54.840 0.031 0.000 0.818 121 L CB 1.962 44.045 42.059 0.040 0.000 1.298 121 L HN 0.315 nan 8.230 nan 0.000 0.420 122 D N 1.604 122.015 120.400 0.018 0.000 2.382 122 D HA 0.106 4.744 4.640 -0.002 0.000 0.245 122 D C -0.090 176.215 176.300 0.007 0.000 1.120 122 D CA -0.420 53.587 54.000 0.011 0.000 0.890 122 D CB 2.314 43.119 40.800 0.009 0.000 1.201 122 D HN 0.050 nan 8.370 nan 0.000 0.433 123 V N 2.193 122.109 119.914 0.003 0.000 2.439 123 V HA -0.058 4.061 4.120 -0.002 0.000 0.271 123 V C 1.583 177.668 176.094 -0.015 0.000 1.040 123 V CA 0.231 62.527 62.300 -0.006 0.000 1.002 123 V CB 0.466 32.286 31.823 -0.006 0.000 1.000 123 V HN 0.663 nan 8.190 nan 0.000 0.477 124 E N 4.445 124.630 120.200 -0.025 0.000 2.004 124 E HA -0.034 4.315 4.350 -0.002 0.000 0.193 124 E C 0.733 177.315 176.600 -0.030 0.000 0.985 124 E CA 1.029 57.413 56.400 -0.027 0.000 0.832 124 E CB 0.104 29.781 29.700 -0.038 0.000 0.787 124 E HN 0.808 nan 8.360 nan 0.000 0.466 125 Q N -2.179 117.595 119.800 -0.043 0.000 0.299 125 Q HA -0.226 4.113 4.340 -0.002 0.000 0.287 125 Q C -0.078 175.894 176.000 -0.047 0.000 1.090 125 Q CA 0.976 56.753 55.803 -0.044 0.000 0.220 125 Q CB -0.625 28.094 28.738 -0.032 0.000 5.642 125 Q HN 0.525 nan 8.270 nan 0.000 0.295 126 L N -2.591 118.602 121.223 -0.049 0.000 1.637 126 L HA 0.072 4.411 4.340 -0.002 0.000 0.501 126 L C 0.485 177.311 176.870 -0.073 0.000 0.748 126 L CA 2.024 56.829 54.840 -0.058 0.000 2.834 126 L CB -1.081 40.937 42.059 -0.068 0.000 0.951 126 L HN 1.535 nan 8.230 nan 0.000 0.664 127 G N 2.032 110.778 108.800 -0.090 0.000 2.412 127 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.297 127 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.297 127 G C 0.157 174.996 174.900 -0.102 0.000 0.965 127 G CA 0.537 45.583 45.100 -0.089 0.000 1.134 127 G HN 0.498 nan 8.290 nan 0.000 0.511 128 I N 1.337 121.807 120.570 -0.166 0.000 3.089 128 I HA 0.078 4.247 4.170 -0.002 0.000 0.321 128 I C -0.894 175.174 176.117 -0.081 0.000 1.222 128 I CA -0.592 60.622 61.300 -0.143 0.000 1.452 128 I CB 0.476 38.340 38.000 -0.226 0.000 1.321 128 I HN 0.219 nan 8.210 nan 0.000 0.539 129 P HA 0.260 nan 4.420 nan 0.000 0.281 129 P C -0.644 176.659 177.300 0.005 0.000 1.249 129 P CA -0.690 62.401 63.100 -0.015 0.000 0.810 129 P CB 0.576 32.263 31.700 -0.021 0.000 1.008 130 E N 0.988 121.201 120.200 0.021 0.000 2.425 130 E HA 0.069 4.418 4.350 -0.002 0.000 0.258 130 E C -0.069 176.526 176.600 -0.008 0.000 1.151 130 E CA 0.225 56.654 56.400 0.049 0.000 0.958 130 E CB 0.334 30.062 29.700 0.047 0.000 0.968 130 E HN 0.467 nan 8.360 nan 0.000 0.451 131 Q N 0.476 120.262 119.800 -0.024 0.000 2.482 131 Q HA 0.347 4.685 4.340 -0.002 0.000 0.286 131 Q C -1.167 174.750 176.000 -0.137 0.000 1.007 131 Q CA -0.724 54.963 55.803 -0.195 0.000 0.801 131 Q CB 1.650 30.095 28.738 -0.489 0.000 1.455 131 Q HN 0.405 nan 8.270 nan 0.000 0.398 132 E N 0.888 121.012 120.200 -0.128 0.000 2.289 132 E HA 0.258 4.606 4.350 -0.002 0.000 0.278 132 E C -1.412 175.109 176.600 -0.133 0.000 1.032 132 E CA -0.122 56.257 56.400 -0.034 0.000 0.854 132 E CB 0.693 30.384 29.700 -0.015 0.000 1.046 132 E HN 0.381 nan 8.360 nan 0.000 0.409 133 Y N 1.176 121.473 120.300 -0.004 0.000 2.487 133 Y HA 0.112 4.661 4.550 -0.002 0.000 0.337 133 Y C 1.455 177.355 175.900 0.000 0.000 1.076 133 Y CA -0.423 57.678 58.100 0.002 0.000 1.115 133 Y CB 1.940 40.399 38.460 -0.003 0.000 1.235 133 Y HN 0.539 nan 8.280 nan 0.000 0.468 134 S N 0.115 115.906 115.700 0.152 0.000 2.383 134 S HA -0.163 4.305 4.470 -0.002 0.000 0.229 134 S C 0.251 174.900 174.600 0.081 0.000 1.030 134 S CA 1.092 59.344 58.200 0.087 0.000 1.002 134 S CB -0.177 63.065 63.200 0.070 0.000 0.829 134 S HN 0.623 nan 8.310 nan 0.000 0.467 135 C N 1.158 120.521 119.300 0.104 0.000 2.752 135 C HA 0.639 5.097 4.460 -0.002 0.000 0.360 135 C C -1.312 173.679 174.990 0.001 0.000 1.081 135 C CA -0.654 58.391 59.018 0.044 0.000 1.272 135 C CB 0.719 28.476 27.740 0.028 0.000 1.754 135 C HN 0.128 nan 8.230 nan 0.000 0.483 136 V N 6.813 126.711 119.914 -0.027 0.000 2.376 136 V HA 0.499 4.618 4.120 -0.002 0.000 0.287 136 V C -0.191 175.854 176.094 -0.081 0.000 1.015 136 V CA -0.375 61.877 62.300 -0.080 0.000 0.834 136 V CB 1.508 33.291 31.823 -0.067 0.000 1.001 136 V HN 0.739 nan 8.190 nan 0.000 0.428 137 V N 5.324 125.172 119.914 -0.109 0.000 2.435 137 V HA 0.630 4.749 4.120 -0.002 0.000 0.290 137 V C -0.114 175.906 176.094 -0.123 0.000 1.030 137 V CA -0.744 61.501 62.300 -0.092 0.000 0.881 137 V CB 1.961 33.739 31.823 -0.074 0.000 0.983 137 V HN 0.965 nan 8.190 nan 0.000 0.445 138 K N 6.345 126.692 120.400 -0.089 0.000 2.324 138 K HA 0.915 5.234 4.320 -0.002 0.000 0.253 138 K C -0.855 175.709 176.600 -0.059 0.000 0.932 138 K CA -0.583 55.644 56.287 -0.100 0.000 0.799 138 K CB 2.008 34.457 32.500 -0.085 0.000 1.154 138 K HN 0.785 nan 8.250 nan 0.000 0.425 139 M N 0.385 119.946 119.600 -0.064 0.000 2.773 139 M HA 0.562 5.040 4.480 -0.002 0.000 0.270 139 M C -2.825 173.475 176.300 -0.000 0.000 1.238 139 M CA -1.980 53.314 55.300 -0.011 0.000 0.832 139 M CB 2.100 34.718 32.600 0.030 0.000 1.672 139 M HN 0.290 nan 8.290 nan 0.000 0.480 140 P HA 0.131 nan 4.420 nan 0.000 0.267 140 P C 0.338 177.690 177.300 0.087 0.000 1.205 140 P CA 0.056 63.185 63.100 0.048 0.000 0.765 140 P CB 0.913 32.640 31.700 0.046 0.000 0.828 141 S N 2.519 118.286 115.700 0.111 0.000 2.368 141 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 141 S C 2.147 176.859 174.600 0.186 0.000 1.030 141 S CA 1.354 59.677 58.200 0.205 0.000 0.999 141 S CB -1.621 61.741 63.200 0.270 0.000 0.844 141 S HN 0.508 nan 8.310 nan 0.000 0.459 142 G N 0.993 109.857 108.800 0.107 0.000 2.448 142 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.218 142 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.218 142 G C 1.414 176.332 174.900 0.031 0.000 1.135 142 G CA 0.801 45.936 45.100 0.058 0.000 0.784 142 G HN 0.565 nan 8.290 nan 0.000 0.543 143 E N -0.079 120.150 120.200 0.048 0.000 2.158 143 E HA -0.004 4.344 4.350 -0.002 0.000 0.191 143 E C 1.832 178.427 176.600 -0.008 0.000 0.982 143 E CA 0.225 56.634 56.400 0.014 0.000 0.823 143 E CB -0.388 29.332 29.700 0.034 0.000 0.766 143 E HN 0.323 nan 8.360 nan 0.000 0.468 144 F N 0.609 120.503 119.950 -0.094 0.000 2.163 144 F HA 0.060 4.585 4.527 -0.003 0.000 0.297 144 F C 1.996 177.709 175.800 -0.145 0.000 1.094 144 F CA 1.416 59.323 58.000 -0.155 0.000 1.290 144 F CB -0.707 38.246 39.000 -0.078 0.000 1.017 144 F HN 0.082 nan 8.300 nan 0.000 0.483 145 A N 1.134 123.882 122.820 -0.120 0.000 1.948 145 A HA -0.263 4.056 4.320 -0.002 0.000 0.220 145 A C 2.343 179.766 177.584 -0.268 0.000 1.177 145 A CA 2.114 54.025 52.037 -0.210 0.000 0.636 145 A CB -0.907 18.056 19.000 -0.061 0.000 0.815 145 A HN 0.586 nan 8.150 nan 0.000 0.449 146 R N -0.495 119.883 120.500 -0.203 0.000 2.119 146 R HA 0.123 4.461 4.340 -0.002 0.000 0.222 146 R C 1.755 177.915 176.300 -0.234 0.000 1.088 146 R CA 1.364 57.359 56.100 -0.175 0.000 0.984 146 R CB -0.481 29.756 30.300 -0.104 0.000 0.884 146 R HN 0.428 nan 8.270 nan 0.000 0.447 147 I N 0.720 121.096 120.570 -0.325 0.000 2.252 147 I HA -0.294 3.874 4.170 -0.002 0.000 0.245 147 I C 2.142 178.006 176.117 -0.422 0.000 1.102 147 I CA 0.961 62.025 61.300 -0.394 0.000 1.385 147 I CB -0.175 37.444 38.000 -0.635 0.000 1.064 147 I HN 0.332 nan 8.210 nan 0.000 0.414 148 C N 0.137 119.110 119.300 -0.546 0.000 2.446 148 C HA -0.113 4.346 4.460 -0.002 0.000 0.277 148 C C 2.944 177.716 174.990 -0.364 0.000 1.275 148 C CA 0.732 59.463 59.018 -0.479 0.000 1.727 148 C CB -1.081 26.292 27.740 -0.611 0.000 2.010 148 C HN 0.472 nan 8.230 nan 0.000 0.486 149 R N 1.286 121.579 120.500 -0.345 0.000 2.073 149 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 149 R C 1.635 177.719 176.300 -0.361 0.000 1.134 149 R CA 2.246 58.149 56.100 -0.328 0.000 0.952 149 R CB -0.449 29.699 30.300 -0.253 0.000 0.850 149 R HN 0.419 nan 8.270 nan 0.000 0.433 150 D N 0.736 120.993 120.400 -0.238 0.000 2.097 150 D HA -0.162 4.476 4.640 -0.002 0.000 0.195 150 D C 1.988 178.210 176.300 -0.130 0.000 0.989 150 D CA 1.255 55.175 54.000 -0.132 0.000 0.827 150 D CB -0.219 40.545 40.800 -0.061 0.000 0.966 150 D HN 0.297 nan 8.370 nan 0.000 0.456 151 L N 0.999 122.135 121.223 -0.144 0.000 2.275 151 L HA -0.106 4.233 4.340 -0.002 0.000 0.215 151 L C 2.338 179.144 176.870 -0.107 0.000 1.119 151 L CA 0.911 55.699 54.840 -0.087 0.000 0.790 151 L CB -0.410 41.609 42.059 -0.067 0.000 0.919 151 L HN 0.065 nan 8.230 nan 0.000 0.443 152 S N -1.799 113.774 115.700 -0.212 0.000 2.481 152 S HA -0.159 4.309 4.470 -0.002 0.000 0.231 152 S C 1.795 176.270 174.600 -0.209 0.000 0.996 152 S CA 0.486 58.548 58.200 -0.230 0.000 0.942 152 S CB -0.424 62.590 63.200 -0.310 0.000 0.768 152 S HN 0.461 nan 8.310 nan 0.000 0.520 153 H N 0.959 119.987 119.070 -0.070 0.000 2.495 153 H HA 0.197 4.751 4.556 -0.003 0.000 0.287 153 H C 1.610 176.915 175.328 -0.038 0.000 1.033 153 H CA 1.006 57.022 56.048 -0.053 0.000 1.307 153 H CB 0.011 29.743 29.762 -0.050 0.000 1.401 153 H HN 0.429 nan 8.280 nan 0.000 0.555 154 I N -1.015 119.592 120.570 0.062 0.000 2.810 154 I HA 0.175 4.344 4.170 -0.002 0.000 0.262 154 I C 1.469 177.596 176.117 0.018 0.000 1.131 154 I CA 0.636 61.958 61.300 0.038 0.000 1.453 154 I CB -0.500 37.517 38.000 0.028 0.000 1.161 154 I HN 0.069 nan 8.210 nan 0.000 0.444 155 G N 0.748 109.550 108.800 0.002 0.000 2.766 155 G HA2 0.423 4.381 3.960 -0.002 0.000 0.288 155 G HA3 0.423 4.381 3.960 -0.002 0.000 0.288 155 G C -0.856 174.033 174.900 -0.018 0.000 1.408 155 G CA -0.043 45.056 45.100 -0.001 0.000 0.852 155 G HN 0.191 nan 8.290 nan 0.000 0.487 156 D N -1.492 118.903 120.400 -0.007 0.000 2.407 156 D HA 0.487 5.125 4.640 -0.002 0.000 0.208 156 D C 0.736 177.041 176.300 0.008 0.000 1.083 156 D CA 0.520 54.513 54.000 -0.011 0.000 0.844 156 D CB 0.934 41.734 40.800 0.001 0.000 0.967 156 D HN 0.599 nan 8.370 nan 0.000 0.506 157 A N 0.078 122.910 122.820 0.020 0.000 2.475 157 A HA 0.673 4.991 4.320 -0.002 0.000 0.301 157 A C -1.394 176.227 177.584 0.061 0.000 1.059 157 A CA -0.863 51.203 52.037 0.047 0.000 0.710 157 A CB 2.203 21.226 19.000 0.038 0.000 1.288 157 A HN 0.128 nan 8.150 nan 0.000 0.408 158 V N 2.097 122.078 119.914 0.112 0.000 2.715 158 V HA 0.717 4.835 4.120 -0.002 0.000 0.310 158 V C -1.081 175.123 176.094 0.183 0.000 1.054 158 V CA -0.467 61.924 62.300 0.152 0.000 0.928 158 V CB 1.984 33.922 31.823 0.193 0.000 1.007 158 V HN 0.800 nan 8.190 nan 0.000 0.437 159 V N 7.741 127.745 119.914 0.150 0.000 2.350 159 V HA 0.473 4.591 4.120 -0.002 0.000 0.285 159 V C 0.000 176.159 176.094 0.107 0.000 1.014 159 V CA -0.387 61.974 62.300 0.101 0.000 0.831 159 V CB 1.336 33.183 31.823 0.039 0.000 1.000 159 V HN 0.685 nan 8.190 nan 0.000 0.433 160 I N 3.971 124.632 120.570 0.152 0.000 2.312 160 I HA 0.324 4.492 4.170 -0.002 0.000 0.291 160 I C 0.250 176.341 176.117 -0.043 0.000 1.031 160 I CA 0.242 61.552 61.300 0.017 0.000 1.293 160 I CB 1.252 39.356 38.000 0.173 0.000 1.403 160 I HN 0.502 nan 8.210 nan 0.000 0.484 161 S N 5.647 121.259 115.700 -0.147 0.000 2.474 161 S HA 0.291 4.760 4.470 -0.002 0.000 0.321 161 S C -0.517 174.002 174.600 -0.135 0.000 1.080 161 S CA -0.550 57.589 58.200 -0.102 0.000 1.106 161 S CB 1.292 64.444 63.200 -0.080 0.000 0.984 161 S HN 0.690 nan 8.310 nan 0.000 0.464 162 C N 3.795 123.045 119.300 -0.083 0.000 2.358 162 C HA 0.930 5.389 4.460 -0.002 0.000 0.342 162 C C 0.359 175.320 174.990 -0.047 0.000 1.234 162 C CA 0.042 59.014 59.018 -0.076 0.000 1.969 162 C CB -0.309 27.400 27.740 -0.051 0.000 2.346 162 C HN 1.033 nan 8.230 nan 0.000 0.525 163 A N 4.281 127.075 122.820 -0.044 0.000 2.581 163 A HA 0.511 4.829 4.320 -0.002 0.000 0.290 163 A C 0.381 177.952 177.584 -0.022 0.000 1.119 163 A CA -0.398 51.622 52.037 -0.028 0.000 0.670 163 A CB 0.742 19.725 19.000 -0.028 0.000 1.280 163 A HN 0.783 nan 8.150 nan 0.000 0.425 164 K N -0.479 119.912 120.400 -0.015 0.000 2.148 164 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 164 K C 0.876 177.470 176.600 -0.010 0.000 1.050 164 K CA 1.997 58.278 56.287 -0.011 0.000 0.942 164 K CB -0.218 32.278 32.500 -0.007 0.000 0.724 164 K HN 0.723 nan 8.250 nan 0.000 0.446 165 D N -0.496 119.897 120.400 -0.011 0.000 2.133 165 D HA -0.125 4.513 4.640 -0.002 0.000 0.192 165 D C 1.097 177.393 176.300 -0.007 0.000 1.001 165 D CA 1.718 55.714 54.000 -0.008 0.000 0.844 165 D CB 0.060 40.854 40.800 -0.009 0.000 0.944 165 D HN 0.451 nan 8.370 nan 0.000 0.447 166 G N -1.991 106.800 108.800 -0.016 0.000 2.339 166 G HA2 0.207 4.165 3.960 -0.002 0.000 0.275 166 G HA3 0.207 4.165 3.960 -0.002 0.000 0.275 166 G C -1.898 172.974 174.900 -0.048 0.000 1.323 166 G CA -0.329 44.762 45.100 -0.016 0.000 0.927 166 G HN 0.349 nan 8.290 nan 0.000 0.486 167 V N 0.033 119.909 119.914 -0.063 0.000 2.769 167 V HA 0.909 5.028 4.120 -0.002 0.000 0.312 167 V C -0.529 175.402 176.094 -0.271 0.000 1.061 167 V CA -0.547 61.638 62.300 -0.192 0.000 0.931 167 V CB 1.733 33.428 31.823 -0.214 0.000 1.010 167 V HN 1.050 nan 8.190 nan 0.000 0.433 168 K N 4.886 125.024 120.400 -0.436 0.000 2.471 168 K HA 0.623 4.942 4.320 -0.002 0.000 0.252 168 K C -1.997 174.284 176.600 -0.531 0.000 0.938 168 K CA -0.495 55.608 56.287 -0.307 0.000 0.796 168 K CB 1.483 33.908 32.500 -0.125 0.000 1.161 168 K HN 0.560 nan 8.250 nan 0.000 0.425 169 F N 1.620 121.603 119.950 0.054 0.000 2.458 169 F HA 0.481 5.008 4.527 -0.001 0.000 0.336 169 F C 0.270 176.092 175.800 0.037 0.000 1.114 169 F CA -0.807 57.229 58.000 0.059 0.000 0.987 169 F CB 2.167 41.202 39.000 0.058 0.000 1.130 169 F HN 0.373 nan 8.300 nan 0.000 0.458 170 S N 2.157 117.963 115.700 0.176 0.000 2.548 170 S HA 0.937 5.405 4.470 -0.002 0.000 0.276 170 S C -1.217 173.436 174.600 0.088 0.000 1.129 170 S CA -0.285 57.978 58.200 0.105 0.000 0.931 170 S CB 1.430 64.666 63.200 0.059 0.000 1.068 170 S HN 1.096 nan 8.310 nan 0.000 0.480 171 A N 2.286 125.144 122.820 0.063 0.000 2.527 171 A HA 0.938 5.256 4.320 -0.002 0.000 0.293 171 A C -0.618 176.985 177.584 0.031 0.000 1.117 171 A CA -0.751 51.313 52.037 0.045 0.000 0.723 171 A CB 1.890 20.910 19.000 0.033 0.000 1.313 171 A HN 1.083 nan 8.150 nan 0.000 0.411 172 S N -1.074 114.640 115.700 0.023 0.000 2.562 172 S HA 0.747 5.216 4.470 -0.002 0.000 0.274 172 S C -0.147 174.461 174.600 0.014 0.000 1.160 172 S CA 0.303 58.513 58.200 0.018 0.000 0.933 172 S CB 1.340 64.549 63.200 0.016 0.000 1.100 172 S HN 2.144 nan 8.310 nan 0.000 0.468 173 G N 2.710 111.517 108.800 0.012 0.000 2.793 173 G HA2 0.445 4.403 3.960 -0.002 0.000 0.248 173 G HA3 0.445 4.403 3.960 -0.002 0.000 0.248 173 G C -0.469 174.437 174.900 0.009 0.000 1.198 173 G CA -0.464 44.642 45.100 0.010 0.000 0.865 173 G HN 0.523 nan 8.290 nan 0.000 0.534 174 E N 0.098 120.303 120.200 0.008 0.000 2.106 174 E HA -0.034 4.315 4.350 -0.002 0.000 0.192 174 E C 2.422 179.025 176.600 0.006 0.000 0.984 174 E CA 1.397 57.801 56.400 0.006 0.000 0.806 174 E CB -0.340 29.363 29.700 0.005 0.000 0.750 174 E HN 0.443 nan 8.360 nan 0.000 0.458 175 L N -2.714 118.513 121.223 0.007 0.000 2.375 175 L HA 0.422 4.760 4.340 -0.002 0.000 0.215 175 L C 1.272 178.146 176.870 0.006 0.000 1.108 175 L CA 0.492 55.335 54.840 0.005 0.000 0.830 175 L CB -0.240 41.821 42.059 0.004 0.000 0.959 175 L HN 0.172 nan 8.230 nan 0.000 0.457 176 G N 0.543 109.349 108.800 0.009 0.000 2.439 176 G HA2 0.071 4.029 3.960 -0.002 0.000 0.186 176 G HA3 0.071 4.029 3.960 -0.002 0.000 0.186 176 G C -1.754 173.154 174.900 0.013 0.000 1.260 176 G CA -0.202 44.904 45.100 0.009 0.000 1.020 176 G HN 0.502 nan 8.290 nan 0.000 0.470 177 N N -1.129 117.580 118.700 0.015 0.000 2.647 177 N HA 0.766 5.505 4.740 -0.002 0.000 0.266 177 N C -0.396 175.128 175.510 0.023 0.000 1.373 177 N CA -0.007 53.054 53.050 0.019 0.000 0.807 177 N CB 1.903 40.401 38.487 0.018 0.000 1.513 177 N HN 1.640 nan 8.380 nan 0.000 0.505 178 G N -0.851 107.967 108.800 0.030 0.000 2.755 178 G HA2 0.546 4.505 3.960 -0.002 0.000 0.297 178 G HA3 0.546 4.505 3.960 -0.002 0.000 0.297 178 G C -2.050 172.880 174.900 0.049 0.000 1.441 178 G CA -0.993 44.128 45.100 0.036 0.000 0.964 178 G HN 1.020 nan 8.290 nan 0.000 0.540 179 N N -0.427 118.306 118.700 0.055 0.000 2.242 179 N HA 0.739 5.477 4.740 -0.002 0.000 0.292 179 N C -1.305 174.261 175.510 0.095 0.000 1.125 179 N CA -0.942 52.154 53.050 0.078 0.000 0.783 179 N CB 2.762 41.283 38.487 0.057 0.000 1.558 179 N HN 0.405 nan 8.380 nan 0.000 0.472 180 I N 0.368 121.033 120.570 0.158 0.000 2.466 180 I HA 0.331 4.500 4.170 -0.002 0.000 0.289 180 I C -0.825 175.425 176.117 0.221 0.000 1.026 180 I CA -0.781 60.627 61.300 0.180 0.000 1.078 180 I CB 1.971 40.081 38.000 0.185 0.000 1.249 180 I HN 0.548 nan 8.210 nan 0.000 0.429 181 K N 7.762 128.247 120.400 0.141 0.000 2.425 181 K HA 0.552 4.870 4.320 -0.002 0.000 0.259 181 K C -1.565 175.102 176.600 0.112 0.000 0.978 181 K CA -0.273 56.076 56.287 0.104 0.000 0.883 181 K CB 0.798 33.330 32.500 0.054 0.000 1.110 181 K HN 0.532 nan 8.250 nan 0.000 0.436 182 L N 4.110 125.417 121.223 0.141 0.000 2.264 182 L HA 0.415 4.754 4.340 -0.002 0.000 0.289 182 L C 0.047 176.957 176.870 0.066 0.000 1.044 182 L CA -0.821 54.089 54.840 0.115 0.000 0.807 182 L CB 1.368 43.528 42.059 0.168 0.000 1.192 182 L HN 0.792 nan 8.230 nan 0.000 0.425 183 S N 2.321 118.049 115.700 0.047 0.000 2.565 183 S HA 0.347 4.815 4.470 -0.002 0.000 0.290 183 S C -0.352 174.263 174.600 0.025 0.000 1.150 183 S CA -0.938 57.279 58.200 0.029 0.000 1.058 183 S CB 1.877 65.090 63.200 0.022 0.000 1.032 183 S HN 0.615 nan 8.310 nan 0.000 0.510 184 Q N 1.760 121.569 119.800 0.016 0.000 2.348 184 Q HA 0.198 4.537 4.340 -0.002 0.000 0.251 184 Q C 0.083 176.090 176.000 0.010 0.000 1.113 184 Q CA 0.062 55.873 55.803 0.012 0.000 0.902 184 Q CB 0.608 29.349 28.738 0.006 0.000 1.333 184 Q HN 0.738 nan 8.270 nan 0.000 0.457 185 T N 0.804 115.365 114.554 0.012 0.000 2.847 185 T HA 0.241 4.589 4.350 -0.002 0.000 0.279 185 T C 1.010 175.714 174.700 0.007 0.000 0.984 185 T CA -0.448 61.658 62.100 0.010 0.000 0.988 185 T CB 1.173 70.048 68.868 0.011 0.000 1.040 185 T HN 0.549 nan 8.240 nan 0.000 0.528 186 S N 1.867 117.571 115.700 0.006 0.000 2.326 186 S HA 0.149 4.617 4.470 -0.002 0.000 0.177 186 S C 0.775 175.377 174.600 0.004 0.000 1.249 186 S CA 0.196 58.398 58.200 0.004 0.000 1.797 186 S CB -0.335 62.867 63.200 0.004 0.000 0.744 186 S HN 0.910 nan 8.310 nan 0.000 0.375 187 N N -1.052 117.651 118.700 0.004 0.000 3.102 187 N HA 0.390 5.128 4.740 -0.002 0.000 0.299 187 N C -0.824 174.688 175.510 0.004 0.000 1.482 187 N CA -0.584 52.468 53.050 0.003 0.000 0.785 187 N CB 1.703 40.192 38.487 0.002 0.000 1.680 187 N HN 0.192 nan 8.380 nan 0.000 0.594 188 V N -1.420 118.496 119.914 0.004 0.000 4.349 188 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 188 V C -0.401 175.695 176.094 0.004 0.000 0.442 188 V CA 1.682 63.984 62.300 0.004 0.000 0.865 188 V CB -2.088 29.737 31.823 0.003 0.000 0.887 188 V HN 0.918 nan 8.190 nan 0.000 1.302 189 D N -0.022 120.382 120.400 0.005 0.000 2.192 189 D HA 0.259 4.897 4.640 -0.002 0.000 0.246 189 D C 0.996 177.300 176.300 0.007 0.000 1.042 189 D CA -0.704 53.300 54.000 0.006 0.000 0.847 189 D CB 1.698 42.503 40.800 0.007 0.000 1.186 189 D HN 0.060 nan 8.370 nan 0.000 0.461 190 K N 2.666 123.070 120.400 0.007 0.000 2.002 190 K HA -0.127 4.192 4.320 -0.002 0.000 0.209 190 K C 0.480 177.084 176.600 0.008 0.000 1.048 190 K CA 0.624 56.914 56.287 0.007 0.000 0.930 190 K CB -0.241 32.263 32.500 0.006 0.000 0.714 190 K HN 0.713 nan 8.250 nan 0.000 0.438 191 E N 1.964 122.169 120.200 0.009 0.000 2.829 191 E HA -0.167 4.181 4.350 -0.002 0.000 0.264 191 E C -0.813 175.794 176.600 0.012 0.000 0.922 191 E CA 0.314 56.721 56.400 0.011 0.000 0.960 191 E CB 0.355 30.063 29.700 0.012 0.000 0.918 191 E HN -0.090 nan 8.360 nan 0.000 0.497 192 E N 3.409 123.617 120.200 0.013 0.000 1.852 192 E HA 0.127 4.476 4.350 -0.002 0.000 0.276 192 E C -1.191 175.420 176.600 0.018 0.000 1.163 192 E CA 0.142 56.550 56.400 0.015 0.000 1.117 192 E CB 0.051 29.760 29.700 0.015 0.000 1.124 192 E HN 0.495 nan 8.360 nan 0.000 0.458 193 E N 0.379 120.591 120.200 0.019 0.000 3.191 193 E HA 0.330 4.678 4.350 -0.002 0.000 0.303 193 E C -0.965 175.648 176.600 0.022 0.000 1.197 193 E CA -0.097 56.318 56.400 0.025 0.000 0.901 193 E CB 0.741 30.459 29.700 0.029 0.000 1.446 193 E HN 0.246 nan 8.360 nan 0.000 0.385 194 A N 2.033 124.863 122.820 0.018 0.000 3.012 194 A HA 0.271 4.590 4.320 -0.002 0.000 0.295 194 A C 0.262 177.853 177.584 0.012 0.000 1.338 194 A CA -0.377 51.668 52.037 0.013 0.000 0.981 194 A CB -0.034 18.971 19.000 0.008 0.000 1.091 194 A HN 0.272 nan 8.150 nan 0.000 0.602 195 V N 2.293 122.220 119.914 0.022 0.000 2.996 195 V HA -0.080 4.038 4.120 -0.002 0.000 0.289 195 V C 1.145 177.245 176.094 0.009 0.000 1.171 195 V CA 1.639 63.953 62.300 0.023 0.000 1.298 195 V CB -1.121 30.730 31.823 0.046 0.000 0.803 195 V HN 0.814 nan 8.190 nan 0.000 0.448 196 T N 3.978 118.529 114.554 -0.004 0.000 2.885 196 T HA 0.771 5.119 4.350 -0.002 0.000 0.285 196 T C -0.834 173.854 174.700 -0.019 0.000 1.019 196 T CA -0.896 61.198 62.100 -0.011 0.000 1.010 196 T CB 1.937 70.797 68.868 -0.014 0.000 1.022 196 T HN 0.670 nan 8.240 nan 0.000 0.466 197 I N 1.146 121.705 120.570 -0.018 0.000 2.512 197 I HA 0.617 4.786 4.170 -0.002 0.000 0.287 197 I C -0.905 175.202 176.117 -0.018 0.000 1.069 197 I CA -0.946 60.340 61.300 -0.023 0.000 1.056 197 I CB 2.023 40.009 38.000 -0.023 0.000 1.229 197 I HN 0.961 nan 8.210 nan 0.000 0.429 198 E N 8.125 128.313 120.200 -0.019 0.000 2.133 198 E HA 0.581 4.929 4.350 -0.002 0.000 0.274 198 E C -1.529 175.069 176.600 -0.003 0.000 0.930 198 E CA -0.648 55.745 56.400 -0.011 0.000 0.770 198 E CB 1.151 30.844 29.700 -0.011 0.000 1.104 198 E HN 0.765 nan 8.360 nan 0.000 0.403 199 M N 5.015 124.615 119.600 0.001 0.000 2.267 199 M HA 0.341 4.819 4.480 -0.002 0.000 0.289 199 M C -0.911 175.395 176.300 0.009 0.000 1.043 199 M CA -0.610 54.694 55.300 0.005 0.000 0.928 199 M CB 1.593 34.193 32.600 -0.001 0.000 1.613 199 M HN 0.536 nan 8.290 nan 0.000 0.450 200 N N 2.023 120.732 118.700 0.015 0.000 2.439 200 N HA 0.087 4.826 4.740 -0.002 0.000 0.176 200 N C -0.638 174.878 175.510 0.009 0.000 1.029 200 N CA 0.619 53.676 53.050 0.012 0.000 0.886 200 N CB 0.509 39.005 38.487 0.015 0.000 1.057 200 N HN 0.733 nan 8.380 nan 0.000 0.437 201 E N -0.253 119.954 120.200 0.012 0.000 2.363 201 E HA 0.358 4.706 4.350 -0.002 0.000 0.281 201 E C -3.170 173.435 176.600 0.008 0.000 0.953 201 E CA -1.822 54.583 56.400 0.008 0.000 0.778 201 E CB 1.865 31.570 29.700 0.007 0.000 1.220 201 E HN -0.239 nan 8.360 nan 0.000 0.431 202 P HA -0.054 nan 4.420 nan 0.000 0.261 202 P C -0.592 176.711 177.300 0.005 0.000 1.165 202 P CA 0.208 63.306 63.100 -0.002 0.000 0.759 202 P CB 0.467 32.163 31.700 -0.006 0.000 0.772 203 V N 3.158 123.076 119.914 0.007 0.000 3.046 203 V HA 0.597 4.715 4.120 -0.002 0.000 0.316 203 V C -0.185 175.914 176.094 0.007 0.000 1.104 203 V CA -0.621 61.689 62.300 0.018 0.000 1.006 203 V CB 2.116 33.966 31.823 0.045 0.000 1.058 203 V HN 0.432 nan 8.190 nan 0.000 0.440 204 Q N 1.892 121.697 119.800 0.008 0.000 2.444 204 Q HA 0.578 4.917 4.340 -0.002 0.000 0.239 204 Q C -2.291 173.693 176.000 -0.026 0.000 0.853 204 Q CA -0.228 55.571 55.803 -0.006 0.000 0.856 204 Q CB 1.955 30.683 28.738 -0.016 0.000 1.413 204 Q HN 0.772 nan 8.270 nan 0.000 0.437 205 L N 1.360 122.563 121.223 -0.033 0.000 2.388 205 L HA 0.651 4.989 4.340 -0.002 0.000 0.264 205 L C -0.260 176.435 176.870 -0.292 0.000 0.998 205 L CA -0.723 53.999 54.840 -0.196 0.000 0.817 205 L CB 2.582 44.493 42.059 -0.247 0.000 1.338 205 L HN 0.408 nan 8.230 nan 0.000 0.414 206 T N 0.962 115.250 114.554 -0.443 0.000 2.902 206 T HA 0.733 5.082 4.350 -0.002 0.000 0.283 206 T C -1.063 173.253 174.700 -0.640 0.000 1.009 206 T CA -0.275 61.625 62.100 -0.334 0.000 1.051 206 T CB 1.015 69.787 68.868 -0.160 0.000 0.999 206 T HN 0.138 nan 8.240 nan 0.000 0.474 207 F N 0.621 120.610 119.950 0.064 0.000 2.596 207 F HA 0.575 5.101 4.527 -0.002 0.000 0.311 207 F C 0.197 176.029 175.800 0.054 0.000 1.116 207 F CA -1.409 56.634 58.000 0.071 0.000 0.957 207 F CB 1.292 40.353 39.000 0.102 0.000 1.250 207 F HN 0.675 nan 8.300 nan 0.000 0.444 208 A N 3.714 126.677 122.820 0.239 0.000 2.522 208 A HA 0.296 4.615 4.320 -0.002 0.000 0.256 208 A C 0.940 178.595 177.584 0.118 0.000 1.086 208 A CA -0.009 52.132 52.037 0.173 0.000 0.763 208 A CB 0.036 19.169 19.000 0.222 0.000 1.024 208 A HN 0.994 nan 8.150 nan 0.000 0.502 209 L N 2.265 123.506 121.223 0.029 0.000 2.217 209 L HA -0.100 4.238 4.340 -0.002 0.000 0.211 209 L C 2.701 179.446 176.870 -0.209 0.000 1.107 209 L CA 1.299 56.086 54.840 -0.088 0.000 0.783 209 L CB -0.311 41.682 42.059 -0.109 0.000 0.919 209 L HN 0.966 nan 8.230 nan 0.000 0.442 210 R N -0.513 119.876 120.500 -0.184 0.000 2.103 210 R HA -0.246 4.093 4.340 -0.002 0.000 0.242 210 R C 2.144 178.076 176.300 -0.614 0.000 1.142 210 R CA 2.053 57.914 56.100 -0.398 0.000 0.960 210 R CB -0.333 29.795 30.300 -0.287 0.000 0.858 210 R HN 0.276 nan 8.270 nan 0.000 0.439 211 Y N 0.392 120.520 120.300 -0.287 0.000 2.269 211 Y HA -0.005 4.544 4.550 -0.002 0.000 0.294 211 Y C 2.183 177.483 175.900 -1.000 0.000 1.120 211 Y CA 0.891 58.764 58.100 -0.380 0.000 1.159 211 Y CB -0.097 38.227 38.460 -0.227 0.000 1.024 211 Y HN -0.016 nan 8.280 nan 0.000 0.532 212 L N 0.077 120.899 121.223 -0.668 0.000 2.129 212 L HA -0.306 4.033 4.340 -0.002 0.000 0.212 212 L C 1.708 178.288 176.870 -0.485 0.000 1.087 212 L CA 1.293 55.769 54.840 -0.607 0.000 0.757 212 L CB -0.486 41.409 42.059 -0.273 0.000 0.896 212 L HN 0.342 nan 8.230 nan 0.000 0.434 213 N N -0.634 117.759 118.700 -0.512 0.000 2.409 213 N HA -0.091 4.647 4.740 -0.002 0.000 0.179 213 N C 1.673 176.893 175.510 -0.484 0.000 1.032 213 N CA 0.933 53.690 53.050 -0.488 0.000 0.898 213 N CB -0.066 38.099 38.487 -0.537 0.000 0.971 213 N HN 0.204 nan 8.380 nan 0.000 0.441 214 F N 0.406 120.166 119.950 -0.317 0.000 2.146 214 F HA -0.023 4.501 4.527 -0.004 0.000 0.298 214 F C 1.826 177.571 175.800 -0.091 0.000 1.096 214 F CA 0.598 58.490 58.000 -0.181 0.000 1.275 214 F CB -0.606 38.317 39.000 -0.129 0.000 1.008 214 F HN -0.042 nan 8.300 nan 0.000 0.480 215 F N 0.124 119.931 119.950 -0.238 0.000 2.367 215 F HA -0.057 4.468 4.527 -0.003 0.000 0.298 215 F C 2.664 178.320 175.800 -0.239 0.000 1.094 215 F CA 1.240 58.844 58.000 -0.659 0.000 1.409 215 F CB -2.170 36.497 39.000 -0.555 0.000 1.064 215 F HN 0.023 nan 8.300 nan 0.000 0.528 216 T N -2.718 111.886 114.554 0.085 0.000 3.072 216 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 216 T C 1.768 176.437 174.700 -0.052 0.000 1.127 216 T CA 0.582 62.716 62.100 0.056 0.000 1.107 216 T CB -0.388 68.470 68.868 -0.017 0.000 0.910 216 T HN 0.114 nan 8.240 nan 0.000 0.513 217 K N 1.114 121.490 120.400 -0.040 0.000 2.360 217 K HA 0.130 4.449 4.320 -0.002 0.000 0.201 217 K C 2.211 178.760 176.600 -0.085 0.000 1.046 217 K CA 0.969 57.238 56.287 -0.029 0.000 0.940 217 K CB -0.333 32.196 32.500 0.048 0.000 0.748 217 K HN 0.528 nan 8.250 nan 0.000 0.465 218 A N 0.175 122.865 122.820 -0.217 0.000 2.235 218 A HA -0.035 4.284 4.320 -0.002 0.000 0.208 218 A C 1.759 179.036 177.584 -0.511 0.000 1.172 218 A CA 0.928 52.713 52.037 -0.420 0.000 0.786 218 A CB -0.438 18.120 19.000 -0.736 0.000 0.804 218 A HN 0.184 nan 8.150 nan 0.000 0.479 219 T N 1.644 116.012 114.554 -0.310 0.000 2.653 219 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 219 T C -0.360 174.322 174.700 -0.029 0.000 1.035 219 T CA 2.073 64.115 62.100 -0.097 0.000 1.154 219 T CB -1.092 67.776 68.868 -0.001 0.000 0.862 219 T HN 0.441 nan 8.240 nan 0.000 0.441 220 P HA 0.064 nan 4.420 nan 0.000 0.226 220 P C 1.146 178.444 177.300 -0.004 0.000 1.146 220 P CA 0.725 63.816 63.100 -0.015 0.000 0.773 220 P CB -0.251 31.436 31.700 -0.021 0.000 0.772 221 L N -2.525 118.689 121.223 -0.014 0.000 2.446 221 L HA 0.109 4.447 4.340 -0.002 0.000 0.219 221 L C 1.034 177.943 176.870 0.065 0.000 1.116 221 L CA 0.491 55.341 54.840 0.016 0.000 0.844 221 L CB 0.066 42.129 42.059 0.006 0.000 0.970 221 L HN -0.038 nan 8.230 nan 0.000 0.457 222 S N -2.126 113.638 115.700 0.106 0.000 2.552 222 S HA 0.205 4.673 4.470 -0.002 0.000 0.272 222 S C 0.522 175.201 174.600 0.132 0.000 1.150 222 S CA -0.117 58.160 58.200 0.128 0.000 0.849 222 S CB 1.518 64.830 63.200 0.187 0.000 1.113 222 S HN 0.098 nan 8.310 nan 0.000 0.458 223 S N 1.121 116.873 115.700 0.088 0.000 2.524 223 S HA 0.234 4.703 4.470 -0.002 0.000 0.216 223 S C 0.617 175.259 174.600 0.069 0.000 0.987 223 S CA 0.562 58.806 58.200 0.073 0.000 0.909 223 S CB -0.463 62.763 63.200 0.044 0.000 0.781 223 S HN 0.963 nan 8.310 nan 0.000 0.521 224 T N -0.374 114.215 114.554 0.058 0.000 2.924 224 T HA 0.759 5.107 4.350 -0.002 0.000 0.291 224 T C -0.950 173.724 174.700 -0.044 0.000 1.045 224 T CA -0.769 61.337 62.100 0.009 0.000 1.015 224 T CB 1.782 70.638 68.868 -0.021 0.000 1.103 224 T HN 0.153 nan 8.240 nan 0.000 0.496 225 V N 1.602 121.424 119.914 -0.153 0.000 2.876 225 V HA 0.833 4.951 4.120 -0.002 0.000 0.312 225 V C -0.779 175.099 176.094 -0.361 0.000 1.085 225 V CA -0.465 61.595 62.300 -0.399 0.000 0.945 225 V CB 2.332 33.838 31.823 -0.527 0.000 1.017 225 V HN 1.369 nan 8.190 nan 0.000 0.428 226 T N 4.881 119.188 114.554 -0.411 0.000 2.812 226 T HA 0.709 5.058 4.350 -0.002 0.000 0.282 226 T C -0.836 173.620 174.700 -0.408 0.000 0.990 226 T CA -0.594 61.306 62.100 -0.333 0.000 0.960 226 T CB 1.066 69.778 68.868 -0.259 0.000 0.948 226 T HN 0.566 nan 8.240 nan 0.000 0.438 227 L N 2.706 123.704 121.223 -0.375 0.000 2.295 227 L HA 0.644 4.982 4.340 -0.002 0.000 0.285 227 L C 0.095 176.766 176.870 -0.331 0.000 1.035 227 L CA -0.831 53.785 54.840 -0.374 0.000 0.806 227 L CB 1.740 43.598 42.059 -0.336 0.000 1.214 227 L HN 0.681 nan 8.230 nan 0.000 0.426 228 S N 4.413 119.855 115.700 -0.429 0.000 2.552 228 S HA 0.736 5.204 4.470 -0.002 0.000 0.314 228 S C -0.489 173.830 174.600 -0.468 0.000 1.099 228 S CA -0.619 57.232 58.200 -0.580 0.000 1.070 228 S CB 1.519 64.071 63.200 -1.080 0.000 0.998 228 S HN 0.507 nan 8.310 nan 0.000 0.474 229 M N 2.497 122.031 119.600 -0.111 0.000 2.393 229 M HA 0.534 5.012 4.480 -0.002 0.000 0.299 229 M C -0.827 175.659 176.300 0.310 0.000 1.103 229 M CA -0.275 55.119 55.300 0.156 0.000 0.910 229 M CB 2.364 35.049 32.600 0.142 0.000 1.659 229 M HN 0.567 nan 8.290 nan 0.000 0.445 230 S N 0.762 116.661 115.700 0.332 0.000 2.651 230 S HA 0.805 5.274 4.470 -0.002 0.000 0.279 230 S C -0.831 173.852 174.600 0.139 0.000 1.148 230 S CA -0.985 57.330 58.200 0.191 0.000 0.837 230 S CB 1.943 65.216 63.200 0.122 0.000 1.138 230 S HN 0.784 nan 8.310 nan 0.000 0.478 231 A N 1.001 123.867 122.820 0.077 0.000 2.462 231 A HA 0.488 4.806 4.320 -0.002 0.000 0.243 231 A C 0.297 177.909 177.584 0.046 0.000 1.076 231 A CA 0.109 52.173 52.037 0.046 0.000 0.773 231 A CB -0.499 18.513 19.000 0.020 0.000 1.010 231 A HN 0.910 nan 8.150 nan 0.000 0.493 232 D N -1.719 118.704 120.400 0.037 0.000 2.978 232 D HA -0.181 4.458 4.640 -0.002 0.000 0.205 232 D C 0.221 176.557 176.300 0.059 0.000 1.093 232 D CA 1.633 55.653 54.000 0.034 0.000 1.006 232 D CB -2.321 38.489 40.800 0.017 0.000 1.116 232 D HN 1.250 nan 8.370 nan 0.000 0.419 233 V N -3.379 116.595 119.914 0.101 0.000 2.919 233 V HA 0.790 4.909 4.120 -0.002 0.000 0.316 233 V C -2.536 173.697 176.094 0.231 0.000 1.077 233 V CA -1.942 60.444 62.300 0.143 0.000 0.977 233 V CB 2.178 34.075 31.823 0.124 0.000 1.039 233 V HN -0.301 nan 8.190 nan 0.000 0.441 234 P HA 0.127 nan 4.420 nan 0.000 0.264 234 P C -0.382 177.119 177.300 0.335 0.000 1.183 234 P CA 0.030 63.322 63.100 0.321 0.000 0.763 234 P CB 0.141 32.039 31.700 0.331 0.000 0.807 235 L N 5.387 126.796 121.223 0.309 0.000 2.514 235 L HA 0.074 4.413 4.340 -0.002 0.000 0.280 235 L C -0.685 176.134 176.870 -0.085 0.000 1.223 235 L CA 0.451 55.317 54.840 0.044 0.000 0.864 235 L CB 0.306 42.194 42.059 -0.286 0.000 1.118 235 L HN 0.093 nan 8.230 nan 0.000 0.494 236 V N 5.873 125.607 119.914 -0.300 0.000 2.409 236 V HA 0.415 4.534 4.120 -0.002 0.000 0.291 236 V C -0.371 175.457 176.094 -0.443 0.000 1.020 236 V CA -0.731 61.263 62.300 -0.509 0.000 0.848 236 V CB 1.563 33.024 31.823 -0.604 0.000 0.990 236 V HN 0.537 nan 8.190 nan 0.000 0.430 237 V N 4.458 124.145 119.914 -0.378 0.000 2.347 237 V HA 0.463 4.582 4.120 -0.002 0.000 0.280 237 V C -0.075 175.818 176.094 -0.334 0.000 1.021 237 V CA -0.442 61.667 62.300 -0.319 0.000 0.847 237 V CB 1.476 33.271 31.823 -0.047 0.000 0.990 237 V HN 0.979 nan 8.190 nan 0.000 0.444 238 E N 3.990 123.910 120.200 -0.466 0.000 2.191 238 E HA 0.477 4.825 4.350 -0.002 0.000 0.263 238 E C -1.749 174.550 176.600 -0.502 0.000 0.881 238 E CA -0.658 55.511 56.400 -0.386 0.000 0.757 238 E CB 1.245 30.739 29.700 -0.342 0.000 1.147 238 E HN 0.636 nan 8.360 nan 0.000 0.414 239 Y N 3.358 123.631 120.300 -0.046 0.000 2.367 239 Y HA 0.248 4.798 4.550 -0.001 0.000 0.342 239 Y C 0.527 176.427 175.900 -0.000 0.000 0.979 239 Y CA -0.746 57.352 58.100 -0.004 0.000 1.161 239 Y CB 1.003 39.493 38.460 0.051 0.000 1.155 239 Y HN 0.222 nan 8.280 nan 0.000 0.503 240 K N 4.885 125.335 120.400 0.084 0.000 2.297 240 K HA 0.313 4.632 4.320 -0.002 0.000 0.286 240 K C -0.520 176.134 176.600 0.090 0.000 1.053 240 K CA -0.197 56.138 56.287 0.081 0.000 0.940 240 K CB 0.443 32.960 32.500 0.028 0.000 1.019 240 K HN 0.775 nan 8.250 nan 0.000 0.475 241 I N 3.950 124.567 120.570 0.078 0.000 2.243 241 I HA 0.067 4.235 4.170 -0.002 0.000 0.289 241 I C 0.374 176.502 176.117 0.018 0.000 1.140 241 I CA -0.261 61.066 61.300 0.044 0.000 1.289 241 I CB 0.137 38.152 38.000 0.025 0.000 1.498 241 I HN 0.735 nan 8.210 nan 0.000 0.561 242 A N 4.000 126.832 122.820 0.019 0.000 2.136 242 A HA -0.271 4.047 4.320 -0.002 0.000 0.274 242 A C 1.257 178.839 177.584 -0.003 0.000 1.388 242 A CA 0.840 52.880 52.037 0.005 0.000 0.741 242 A CB -1.474 17.522 19.000 -0.007 0.000 1.173 242 A HN 0.939 nan 8.150 nan 0.000 0.329 243 D N -0.963 119.440 120.400 0.005 0.000 3.239 243 D HA -0.327 4.312 4.640 -0.002 0.000 0.186 243 D C 0.982 177.277 176.300 -0.010 0.000 1.289 243 D CA 2.301 56.303 54.000 0.003 0.000 0.826 243 D CB -0.440 40.362 40.800 0.003 0.000 0.885 243 D HN 0.835 nan 8.370 nan 0.000 0.379 244 M N -1.512 118.071 119.600 -0.028 0.000 2.065 244 M HA -0.005 4.474 4.480 -0.002 0.000 0.259 244 M C 1.426 177.699 176.300 -0.044 0.000 1.071 244 M CA 2.360 57.628 55.300 -0.055 0.000 1.109 244 M CB -0.199 32.340 32.600 -0.102 0.000 1.313 244 M HN 0.262 nan 8.290 nan 0.000 0.408 245 G N -2.374 106.405 108.800 -0.036 0.000 2.562 245 G HA2 0.342 4.300 3.960 -0.002 0.000 0.190 245 G HA3 0.342 4.300 3.960 -0.002 0.000 0.190 245 G C -1.535 173.367 174.900 0.004 0.000 1.196 245 G CA -0.356 44.695 45.100 -0.083 0.000 0.986 245 G HN 0.619 nan 8.290 nan 0.000 0.512 246 H N -1.752 117.312 119.070 -0.011 0.000 3.068 246 H HA 0.673 5.228 4.556 -0.003 0.000 0.342 246 H C -2.378 172.920 175.328 -0.051 0.000 1.284 246 H CA -0.862 55.172 56.048 -0.023 0.000 1.181 246 H CB 2.035 31.774 29.762 -0.038 0.000 1.898 246 H HN 0.815 nan 8.280 nan 0.000 0.540 247 L N 2.034 123.344 121.223 0.143 0.000 2.376 247 L HA 0.481 4.820 4.340 -0.002 0.000 0.275 247 L C -1.122 175.653 176.870 -0.158 0.000 0.987 247 L CA -0.378 54.437 54.840 -0.042 0.000 0.828 247 L CB 1.629 43.639 42.059 -0.082 0.000 1.249 247 L HN 0.681 nan 8.230 nan 0.000 0.409 248 K N 4.554 124.771 120.400 -0.304 0.000 2.270 248 K HA 0.592 4.911 4.320 -0.002 0.000 0.255 248 K C -1.719 174.494 176.600 -0.644 0.000 0.936 248 K CA -0.502 55.534 56.287 -0.419 0.000 0.809 248 K CB 1.961 34.271 32.500 -0.316 0.000 1.131 248 K HN 0.423 nan 8.250 nan 0.000 0.427 249 Y N 1.262 121.244 120.300 -0.531 0.000 2.393 249 Y HA 0.371 4.919 4.550 -0.003 0.000 0.341 249 Y C -0.796 174.698 175.900 -0.676 0.000 0.988 249 Y CA -0.809 56.870 58.100 -0.703 0.000 1.078 249 Y CB 1.233 38.745 38.460 -1.580 0.000 1.203 249 Y HN 0.401 nan 8.280 nan 0.000 0.453 250 Y N 3.229 123.483 120.300 -0.077 0.000 2.364 250 Y HA 0.625 5.174 4.550 -0.002 0.000 0.340 250 Y C -0.907 175.093 175.900 0.167 0.000 0.975 250 Y CA -1.089 57.034 58.100 0.038 0.000 1.089 250 Y CB 1.773 40.250 38.460 0.028 0.000 1.192 250 Y HN 0.452 nan 8.280 nan 0.000 0.454 251 L N 3.035 124.466 121.223 0.345 0.000 2.476 251 L HA 0.873 5.212 4.340 -0.002 0.000 0.269 251 L C -0.749 176.339 176.870 0.364 0.000 0.965 251 L CA -0.721 54.336 54.840 0.362 0.000 0.845 251 L CB 1.366 43.705 42.059 0.466 0.000 1.259 251 L HN 0.698 nan 8.230 nan 0.000 0.403 252 A N 6.580 129.560 122.820 0.267 0.000 2.354 252 A HA 0.809 5.127 4.320 -0.002 0.000 0.269 252 A C -2.449 175.275 177.584 0.233 0.000 1.109 252 A CA -1.110 51.075 52.037 0.248 0.000 0.800 252 A CB -0.308 18.775 19.000 0.140 0.000 1.045 252 A HN 0.573 nan 8.150 nan 0.000 0.489 253 P HA 0.186 nan 4.420 nan 0.000 0.274 253 P C -0.651 176.567 177.300 -0.135 0.000 1.231 253 P CA -0.349 62.603 63.100 -0.246 0.000 0.790 253 P CB 0.522 31.925 31.700 -0.494 0.000 0.951 254 K N 1.348 121.642 120.400 -0.177 0.000 2.380 254 K HA 0.210 4.528 4.320 -0.002 0.000 0.267 254 K C 0.626 177.179 176.600 -0.077 0.000 0.990 254 K CA -0.232 56.003 56.287 -0.087 0.000 0.946 254 K CB 0.323 32.777 32.500 -0.076 0.000 0.937 254 K HN 0.440 nan 8.250 nan 0.000 0.491 255 I N 1.732 122.278 120.570 -0.040 0.000 2.713 255 I HA 0.194 4.363 4.170 -0.002 0.000 0.300 255 I C 0.603 176.702 176.117 -0.030 0.000 1.009 255 I CA 0.671 61.953 61.300 -0.031 0.000 1.305 255 I CB 1.450 39.442 38.000 -0.014 0.000 1.430 255 I HN 0.918 nan 8.210 nan 0.000 0.546 256 E N 0.000 120.184 120.200 -0.027 0.000 2.725 256 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 256 E CA 0.000 nan 56.400 nan 0.000 0.976 256 E CB 0.000 nan 29.700 nan 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440