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 1w60_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 LAPKI 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 F N 4.299 124.172 119.950 -0.129 0.000 2.410 2 F HA 0.673 5.199 4.527 -0.000 0.000 0.349 2 F C -0.737 174.918 175.800 -0.242 0.000 1.117 2 F CA -0.177 57.702 58.000 -0.203 0.000 1.104 2 F CB 0.820 39.714 39.000 -0.177 0.000 1.122 2 F HN 0.648 nan 8.300 nan 0.000 0.483 3 E N 4.918 124.560 120.200 -0.930 0.000 2.361 3 E HA 0.632 4.982 4.350 -0.000 0.000 0.270 3 E C -1.975 174.038 176.600 -0.979 0.000 0.911 3 E CA -0.599 55.241 56.400 -0.932 0.000 0.818 3 E CB 1.133 30.561 29.700 -0.453 0.000 1.332 3 E HN 0.836 nan 8.360 nan 0.000 0.402 4 A N 4.839 126.997 122.820 -1.102 0.000 2.304 4 A HA 0.627 4.947 4.320 -0.000 0.000 0.314 4 A C -0.726 176.643 177.584 -0.358 0.000 1.187 4 A CA -0.693 50.846 52.037 -0.829 0.000 0.810 4 A CB 1.027 19.341 19.000 -1.144 0.000 1.183 4 A HN 0.609 nan 8.150 nan 0.000 0.487 5 R N 2.630 123.097 120.500 -0.054 0.000 2.265 5 R HA 0.519 4.859 4.340 -0.000 0.000 0.328 5 R C -1.687 174.845 176.300 0.387 0.000 0.969 5 R CA -0.627 55.550 56.100 0.129 0.000 0.832 5 R CB 0.820 31.158 30.300 0.062 0.000 1.139 5 R HN 0.581 nan 8.270 nan 0.000 0.457 6 L N 6.004 127.445 121.223 0.364 0.000 2.276 6 L HA 0.226 4.566 4.340 -0.000 0.000 0.286 6 L C 0.586 177.539 176.870 0.138 0.000 1.024 6 L CA 0.059 55.062 54.840 0.271 0.000 0.826 6 L CB 1.758 43.970 42.059 0.254 0.000 1.211 6 L HN 0.555 nan 8.230 nan 0.000 0.422 7 V N 3.117 123.087 119.914 0.092 0.000 2.307 7 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 7 V C 1.105 177.222 176.094 0.039 0.000 1.045 7 V CA 1.461 63.798 62.300 0.061 0.000 1.024 7 V CB -0.318 31.532 31.823 0.046 0.000 0.651 7 V HN 0.762 nan 8.190 nan 0.000 0.449 8 Q N 0.177 119.988 119.800 0.019 0.000 2.534 8 Q HA 0.192 4.532 4.340 -0.000 0.000 0.223 8 Q C 1.341 177.347 176.000 0.009 0.000 1.239 8 Q CA 0.292 56.097 55.803 0.004 0.000 0.936 8 Q CB 0.685 29.414 28.738 -0.015 0.000 1.457 8 Q HN 0.542 nan 8.270 nan 0.000 0.547 9 G N 0.921 109.730 108.800 0.016 0.000 2.534 9 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 9 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 9 G C 1.475 176.363 174.900 -0.021 0.000 1.128 9 G CA 0.728 45.835 45.100 0.011 0.000 0.784 9 G HN 0.603 nan 8.290 nan 0.000 0.542 10 S N 0.532 116.218 115.700 -0.024 0.000 2.402 10 S HA -0.011 4.459 4.470 -0.000 0.000 0.229 10 S C 2.217 176.807 174.600 -0.016 0.000 1.021 10 S CA 0.650 58.833 58.200 -0.029 0.000 0.974 10 S CB -0.264 62.921 63.200 -0.024 0.000 0.800 10 S HN 0.338 nan 8.310 nan 0.000 0.484 11 I N 0.746 121.310 120.570 -0.010 0.000 2.179 11 I HA -0.134 4.035 4.170 -0.000 0.000 0.242 11 I C 2.452 178.581 176.117 0.020 0.000 1.088 11 I CA 1.017 62.314 61.300 -0.005 0.000 1.357 11 I CB -0.323 37.662 38.000 -0.026 0.000 1.051 11 I HN 0.276 nan 8.210 nan 0.000 0.409 12 L N 0.822 122.071 121.223 0.043 0.000 2.141 12 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 12 L C 2.278 179.190 176.870 0.070 0.000 1.094 12 L CA 1.832 56.730 54.840 0.097 0.000 0.763 12 L CB -0.600 41.543 42.059 0.140 0.000 0.908 12 L HN 0.075 nan 8.230 nan 0.000 0.437 13 K N -0.864 119.543 120.400 0.012 0.000 2.097 13 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 13 K C 2.047 178.650 176.600 0.005 0.000 1.050 13 K CA 1.232 57.510 56.287 -0.015 0.000 0.938 13 K CB -0.038 32.423 32.500 -0.065 0.000 0.718 13 K HN 0.219 nan 8.250 nan 0.000 0.442 14 K N 0.313 120.716 120.400 0.006 0.000 2.155 14 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 14 K C 1.908 178.520 176.600 0.019 0.000 1.052 14 K CA 0.673 56.962 56.287 0.004 0.000 0.948 14 K CB 0.140 32.636 32.500 -0.006 0.000 0.728 14 K HN -0.082 nan 8.250 nan 0.000 0.448 15 V N 1.063 121.002 119.914 0.041 0.000 2.358 15 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 15 V C 1.945 178.090 176.094 0.085 0.000 1.047 15 V CA 1.400 63.735 62.300 0.058 0.000 1.035 15 V CB -0.211 31.667 31.823 0.091 0.000 0.658 15 V HN 0.221 nan 8.190 nan 0.000 0.452 16 L N -0.464 120.824 121.223 0.108 0.000 2.313 16 L HA 0.047 4.387 4.340 -0.000 0.000 0.214 16 L C 2.203 179.122 176.870 0.081 0.000 1.119 16 L CA 1.425 56.341 54.840 0.127 0.000 0.809 16 L CB -0.549 41.593 42.059 0.138 0.000 0.933 16 L HN 0.244 nan 8.230 nan 0.000 0.449 17 E N -0.895 119.336 120.200 0.052 0.000 2.511 17 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 17 E C 1.786 178.412 176.600 0.044 0.000 1.066 17 E CA 0.751 57.172 56.400 0.035 0.000 0.871 17 E CB 0.222 29.930 29.700 0.014 0.000 0.863 17 E HN 0.453 nan 8.360 nan 0.000 0.520 18 A N -0.293 122.567 122.820 0.065 0.000 2.167 18 A HA 0.159 4.479 4.320 -0.000 0.000 0.208 18 A C 1.934 179.610 177.584 0.154 0.000 1.198 18 A CA 0.007 52.104 52.037 0.099 0.000 0.863 18 A CB 0.111 19.178 19.000 0.110 0.000 0.904 18 A HN 0.158 nan 8.150 nan 0.000 0.484 19 L N -0.484 120.812 121.223 0.122 0.000 2.357 19 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 19 L C 2.177 179.082 176.870 0.059 0.000 1.075 19 L CA 1.073 55.983 54.840 0.116 0.000 0.830 19 L CB -0.314 41.795 42.059 0.083 0.000 0.996 19 L HN 0.403 nan 8.230 nan 0.000 0.467 20 K N -0.396 120.033 120.400 0.048 0.000 2.283 20 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 20 K C 1.071 177.647 176.600 -0.040 0.000 1.048 20 K CA 1.412 57.712 56.287 0.021 0.000 0.948 20 K CB -0.125 32.396 32.500 0.035 0.000 0.742 20 K HN 0.100 nan 8.250 nan 0.000 0.458 21 D N 0.139 120.499 120.400 -0.067 0.000 2.305 21 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 21 D C 1.525 177.494 176.300 -0.552 0.000 0.974 21 D CA 0.447 54.336 54.000 -0.186 0.000 0.871 21 D CB 0.258 41.043 40.800 -0.025 0.000 0.947 21 D HN 0.175 nan 8.370 nan 0.000 0.516 22 L N 0.450 121.459 121.223 -0.356 0.000 2.189 22 L HA 0.253 4.593 4.340 -0.000 0.000 0.199 22 L C 0.702 177.468 176.870 -0.173 0.000 1.074 22 L CA 0.854 55.468 54.840 -0.377 0.000 0.783 22 L CB 0.141 42.209 42.059 0.015 0.000 0.955 22 L HN -0.082 nan 8.230 nan 0.000 0.460 23 I N -3.428 117.109 120.570 -0.055 0.000 3.145 23 I HA 0.435 4.605 4.170 -0.000 0.000 0.313 23 I C -0.349 175.772 176.117 0.006 0.000 1.122 23 I CA -0.634 60.663 61.300 -0.004 0.000 0.987 23 I CB 2.019 40.041 38.000 0.036 0.000 1.236 23 I HN 0.122 nan 8.210 nan 0.000 0.453 24 N N 0.130 118.846 118.700 0.026 0.000 2.011 24 N HA 0.134 4.874 4.740 -0.000 0.000 0.228 24 N C -0.744 174.805 175.510 0.064 0.000 1.378 24 N CA -0.209 52.866 53.050 0.043 0.000 0.852 24 N CB 1.001 39.503 38.487 0.026 0.000 1.111 24 N HN 0.646 nan 8.380 nan 0.000 0.497 25 E N 1.244 121.481 120.200 0.061 0.000 2.325 25 E HA 0.629 4.979 4.350 -0.000 0.000 0.248 25 E C -1.091 175.548 176.600 0.065 0.000 0.912 25 E CA -0.419 56.023 56.400 0.071 0.000 0.782 25 E CB 2.291 32.027 29.700 0.060 0.000 1.264 25 E HN 0.322 nan 8.360 nan 0.000 0.417 26 A N 1.356 124.229 122.820 0.089 0.000 2.532 26 A HA 0.648 4.968 4.320 -0.000 0.000 0.290 26 A C -1.113 176.531 177.584 0.100 0.000 1.143 26 A CA -0.712 51.351 52.037 0.043 0.000 0.728 26 A CB 1.883 20.861 19.000 -0.036 0.000 1.317 26 A HN 0.621 nan 8.150 nan 0.000 0.414 27 C N 0.125 119.440 119.300 0.026 0.000 2.382 27 C HA 0.793 5.253 4.460 -0.000 0.000 0.327 27 C C -1.435 173.576 174.990 0.035 0.000 1.250 27 C CA -0.717 58.362 59.018 0.101 0.000 1.707 27 C CB -0.374 27.397 27.740 0.051 0.000 2.272 27 C HN 0.637 nan 8.230 nan 0.000 0.506 28 W N 4.866 126.151 121.300 -0.025 0.000 2.311 28 W HA 0.335 4.995 4.660 -0.000 0.000 0.317 28 W C -0.178 176.299 176.519 -0.070 0.000 1.065 28 W CA -0.224 57.097 57.345 -0.039 0.000 1.364 28 W CB 0.511 29.948 29.460 -0.038 0.000 1.233 28 W HN 0.594 nan 8.180 nan 0.000 0.409 29 D N 4.625 125.064 120.400 0.065 0.000 2.339 29 D HA 0.230 4.870 4.640 -0.000 0.000 0.241 29 D C 0.182 176.489 176.300 0.011 0.000 1.183 29 D CA 0.151 54.162 54.000 0.019 0.000 0.859 29 D CB 0.821 41.611 40.800 -0.016 0.000 1.067 29 D HN 0.159 nan 8.370 nan 0.000 0.484 30 I N 1.357 121.898 120.570 -0.047 0.000 2.433 30 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 30 I C 0.049 176.138 176.117 -0.047 0.000 1.001 30 I CA -0.670 60.562 61.300 -0.113 0.000 1.119 30 I CB 1.646 39.373 38.000 -0.455 0.000 1.289 30 I HN 0.298 nan 8.210 nan 0.000 0.438 31 S N 2.682 118.413 115.700 0.052 0.000 2.605 31 S HA 0.229 4.699 4.470 -0.000 0.000 0.324 31 S C 0.032 174.704 174.600 0.119 0.000 0.978 31 S CA -0.290 57.957 58.200 0.078 0.000 0.864 31 S CB 1.387 64.607 63.200 0.033 0.000 1.095 31 S HN 0.737 nan 8.310 nan 0.000 0.460 32 S N 3.057 118.867 115.700 0.184 0.000 4.006 32 S HA -0.389 4.081 4.470 -0.000 0.000 0.537 32 S C 2.189 176.773 174.600 -0.027 0.000 0.960 32 S CA 4.101 62.383 58.200 0.137 0.000 3.417 32 S CB -1.999 61.245 63.200 0.073 0.000 2.317 32 S HN 2.371 nan 8.310 nan 0.000 0.469 33 S N 1.156 116.839 115.700 -0.028 0.000 2.502 33 S HA -0.148 4.322 4.470 -0.000 0.000 0.288 33 S C 1.190 175.691 174.600 -0.164 0.000 1.186 33 S CA 2.746 60.905 58.200 -0.068 0.000 1.182 33 S CB -1.097 62.091 63.200 -0.020 0.000 1.135 33 S HN 2.181 nan 8.310 nan 0.000 0.442 34 G N -0.824 107.904 108.800 -0.120 0.000 2.470 34 G HA2 0.298 4.258 3.960 -0.000 0.000 0.145 34 G HA3 0.298 4.258 3.960 -0.000 0.000 0.145 34 G C -1.104 173.883 174.900 0.146 0.000 1.223 34 G CA -0.257 44.770 45.100 -0.120 0.000 1.058 34 G HN 1.082 nan 8.290 nan 0.000 0.469 35 V N 1.864 121.907 119.914 0.216 0.000 2.435 35 V HA 0.706 4.826 4.120 -0.000 0.000 0.290 35 V C -0.678 175.460 176.094 0.072 0.000 1.030 35 V CA -1.014 61.412 62.300 0.210 0.000 0.881 35 V CB 1.432 33.492 31.823 0.395 0.000 0.983 35 V HN 0.611 nan 8.190 nan 0.000 0.445 36 N N 3.518 122.223 118.700 0.008 0.000 2.225 36 N HA 0.726 5.466 4.740 -0.000 0.000 0.298 36 N C -1.469 173.932 175.510 -0.183 0.000 1.076 36 N CA -0.446 52.553 53.050 -0.085 0.000 0.792 36 N CB 3.032 41.489 38.487 -0.051 0.000 1.498 36 N HN 0.650 nan 8.380 nan 0.000 0.474 37 L N 1.019 122.081 121.223 -0.267 0.000 2.438 37 L HA 0.413 4.753 4.340 -0.000 0.000 0.270 37 L C -1.308 175.417 176.870 -0.242 0.000 0.972 37 L CA -0.271 54.353 54.840 -0.360 0.000 0.831 37 L CB 1.699 43.373 42.059 -0.641 0.000 1.273 37 L HN 0.390 nan 8.230 nan 0.000 0.405 38 Q N 3.370 123.059 119.800 -0.185 0.000 2.269 38 Q HA 0.607 4.947 4.340 -0.000 0.000 0.263 38 Q C -1.649 174.287 176.000 -0.108 0.000 0.983 38 Q CA -0.465 55.262 55.803 -0.127 0.000 0.777 38 Q CB 2.381 31.060 28.738 -0.099 0.000 1.273 38 Q HN 0.650 nan 8.270 nan 0.000 0.440 39 S N 1.954 117.600 115.700 -0.089 0.000 2.570 39 S HA 0.680 5.150 4.470 -0.000 0.000 0.270 39 S C -1.203 173.366 174.600 -0.052 0.000 1.149 39 S CA -0.508 57.651 58.200 -0.069 0.000 0.837 39 S CB 1.386 64.553 63.200 -0.054 0.000 1.124 39 S HN 0.537 nan 8.310 nan 0.000 0.465 40 M N 2.373 121.921 119.600 -0.086 0.000 2.753 40 M HA 0.441 4.921 4.480 -0.000 0.000 0.299 40 M C 0.128 176.436 176.300 0.012 0.000 1.219 40 M CA -0.873 54.373 55.300 -0.089 0.000 0.900 40 M CB 0.745 33.134 32.600 -0.352 0.000 1.628 40 M HN 0.771 nan 8.290 nan 0.000 0.502 41 D N -0.131 120.327 120.400 0.097 0.000 2.425 41 D HA 0.163 4.803 4.640 -0.000 0.000 0.274 41 D C 0.378 176.815 176.300 0.228 0.000 1.242 41 D CA -0.318 53.785 54.000 0.172 0.000 1.060 41 D CB 0.416 41.390 40.800 0.289 0.000 1.112 41 D HN 0.459 nan 8.370 nan 0.000 0.561 42 S N -0.925 114.905 115.700 0.218 0.000 2.355 42 S HA -0.139 4.330 4.470 -0.000 0.000 0.222 42 S C 1.877 176.619 174.600 0.237 0.000 1.031 42 S CA 1.555 59.878 58.200 0.204 0.000 0.993 42 S CB -0.339 62.940 63.200 0.132 0.000 0.859 42 S HN 0.642 nan 8.310 nan 0.000 0.453 43 S N -0.182 115.665 115.700 0.244 0.000 2.593 43 S HA 0.156 4.625 4.470 -0.000 0.000 0.217 43 S C 0.231 174.970 174.600 0.231 0.000 0.966 43 S CA -0.047 58.264 58.200 0.186 0.000 0.914 43 S CB -0.611 62.711 63.200 0.203 0.000 0.776 43 S HN 0.646 nan 8.310 nan 0.000 0.523 44 H N -0.642 118.467 119.070 0.065 0.000 2.862 44 H HA -0.115 4.441 4.556 -0.000 0.000 0.290 44 H C 0.338 175.672 175.328 0.010 0.000 1.211 44 H CA 0.396 56.468 56.048 0.040 0.000 1.140 44 H CB -1.721 28.061 29.762 0.034 0.000 1.341 44 H HN 0.419 nan 8.280 nan 0.000 0.392 45 V N -0.729 119.209 119.914 0.040 0.000 2.795 45 V HA -0.012 4.108 4.120 -0.000 0.000 0.243 45 V C 1.365 177.430 176.094 -0.048 0.000 1.069 45 V CA 1.285 63.538 62.300 -0.079 0.000 1.089 45 V CB 0.854 32.485 31.823 -0.321 0.000 0.756 45 V HN 0.474 nan 8.190 nan 0.000 0.471 46 S N 0.006 115.700 115.700 -0.011 0.000 2.664 46 S HA 0.799 5.269 4.470 -0.000 0.000 0.304 46 S C -1.062 173.660 174.600 0.203 0.000 1.099 46 S CA -0.563 57.759 58.200 0.203 0.000 1.003 46 S CB 2.556 66.019 63.200 0.439 0.000 1.092 46 S HN 0.222 nan 8.310 nan 0.000 0.525 47 L N 1.393 122.773 121.223 0.261 0.000 2.434 47 L HA 0.743 5.083 4.340 -0.000 0.000 0.260 47 L C -1.692 175.300 176.870 0.203 0.000 0.983 47 L CA -0.758 54.187 54.840 0.176 0.000 0.820 47 L CB 2.148 44.261 42.059 0.090 0.000 1.361 47 L HN 0.730 nan 8.230 nan 0.000 0.410 48 V N 2.465 122.436 119.914 0.095 0.000 2.483 48 V HA 0.556 4.675 4.120 -0.000 0.000 0.295 48 V C -0.564 175.480 176.094 -0.084 0.000 1.035 48 V CA -0.572 61.699 62.300 -0.047 0.000 0.896 48 V CB 1.433 33.228 31.823 -0.047 0.000 0.986 48 V HN 0.722 nan 8.190 nan 0.000 0.447 49 Q N 3.668 123.377 119.800 -0.152 0.000 2.616 49 Q HA 0.418 4.758 4.340 -0.000 0.000 0.250 49 Q C -1.792 174.064 176.000 -0.240 0.000 0.991 49 Q CA -0.583 55.161 55.803 -0.099 0.000 0.707 49 Q CB 1.886 30.698 28.738 0.124 0.000 1.247 49 Q HN 0.793 nan 8.270 nan 0.000 0.491 50 L N 2.665 123.714 121.223 -0.290 0.000 2.289 50 L HA 0.593 4.933 4.340 -0.000 0.000 0.285 50 L C -0.951 175.717 176.870 -0.337 0.000 1.049 50 L CA 0.387 55.016 54.840 -0.352 0.000 0.804 50 L CB 1.873 43.726 42.059 -0.343 0.000 1.195 50 L HN 0.338 nan 8.230 nan 0.000 0.428 51 T N 6.571 120.866 114.554 -0.432 0.000 2.881 51 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 51 T C -0.693 173.906 174.700 -0.169 0.000 0.990 51 T CA -0.273 61.655 62.100 -0.288 0.000 0.976 51 T CB 0.777 69.450 68.868 -0.324 0.000 0.970 51 T HN 0.436 nan 8.240 nan 0.000 0.438 52 L N 3.860 125.069 121.223 -0.023 0.000 2.318 52 L HA 0.509 4.849 4.340 -0.000 0.000 0.277 52 L C 0.589 177.525 176.870 0.111 0.000 1.008 52 L CA -0.853 54.020 54.840 0.054 0.000 0.846 52 L CB 1.311 43.481 42.059 0.186 0.000 1.220 52 L HN 0.375 nan 8.230 nan 0.000 0.423 53 R N 0.652 121.172 120.500 0.032 0.000 2.643 53 R HA 0.056 4.396 4.340 -0.000 0.000 0.270 53 R C 1.323 177.654 176.300 0.051 0.000 1.061 53 R CA 0.172 56.279 56.100 0.013 0.000 1.107 53 R CB 0.991 31.288 30.300 -0.006 0.000 0.999 53 R HN 0.737 nan 8.270 nan 0.000 0.460 54 S N 0.843 116.474 115.700 -0.115 0.000 2.453 54 S HA -0.089 4.380 4.470 -0.000 0.000 0.231 54 S C 1.075 175.691 174.600 0.026 0.000 1.005 54 S CA 0.635 58.706 58.200 -0.215 0.000 0.949 54 S CB 0.049 62.764 63.200 -0.809 0.000 0.774 54 S HN 0.576 nan 8.310 nan 0.000 0.510 55 E N 1.490 121.690 120.200 0.001 0.000 2.472 55 E HA 0.136 4.486 4.350 -0.000 0.000 0.200 55 E C 1.798 178.419 176.600 0.034 0.000 1.046 55 E CA 0.794 57.208 56.400 0.024 0.000 0.871 55 E CB -0.530 29.173 29.700 0.005 0.000 0.806 55 E HN 0.706 nan 8.360 nan 0.000 0.533 56 G N -0.841 107.973 108.800 0.022 0.000 2.762 56 G HA2 0.039 3.999 3.960 -0.000 0.000 0.209 56 G HA3 0.039 3.999 3.960 -0.000 0.000 0.209 56 G C 0.084 174.950 174.900 -0.057 0.000 1.134 56 G CA -0.468 44.603 45.100 -0.049 0.000 0.781 56 G HN 0.066 nan 8.290 nan 0.000 0.528 57 F N 1.170 121.173 119.950 0.088 0.000 2.484 57 F HA 0.212 4.739 4.527 0.000 0.000 0.360 57 F C 1.463 177.328 175.800 0.109 0.000 1.101 57 F CA -0.330 57.752 58.000 0.137 0.000 1.251 57 F CB 1.392 40.556 39.000 0.273 0.000 1.132 57 F HN 0.037 nan 8.300 nan 0.000 0.570 58 D N 0.758 121.328 120.400 0.283 0.000 2.144 58 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 58 D C -0.049 176.352 176.300 0.168 0.000 0.984 58 D CA 1.354 55.458 54.000 0.173 0.000 0.834 58 D CB 0.265 41.142 40.800 0.129 0.000 0.955 58 D HN 0.428 nan 8.370 nan 0.000 0.465 59 T N -0.426 114.247 114.554 0.199 0.000 3.187 59 T HA 0.162 4.512 4.350 -0.000 0.000 0.328 59 T C -1.520 173.244 174.700 0.107 0.000 0.951 59 T CA -0.554 61.621 62.100 0.126 0.000 1.049 59 T CB 0.687 69.583 68.868 0.046 0.000 1.015 59 T HN -0.016 nan 8.240 nan 0.000 0.461 60 Y N 2.643 122.962 120.300 0.031 0.000 2.361 60 Y HA 0.725 5.275 4.550 -0.000 0.000 0.332 60 Y C 0.239 176.131 175.900 -0.014 0.000 1.101 60 Y CA -0.947 57.139 58.100 -0.024 0.000 1.137 60 Y CB 1.025 39.518 38.460 0.055 0.000 1.207 60 Y HN 0.519 nan 8.280 nan 0.000 0.463 61 R N 5.001 125.304 120.500 -0.327 0.000 2.585 61 R HA 0.482 4.822 4.340 -0.000 0.000 0.288 61 R C -2.413 173.798 176.300 -0.149 0.000 1.194 61 R CA -0.325 55.701 56.100 -0.124 0.000 1.006 61 R CB 0.585 30.814 30.300 -0.118 0.000 1.229 61 R HN 0.803 nan 8.270 nan 0.000 0.412 62 C N 4.193 123.518 119.300 0.041 0.000 2.446 62 C HA 0.387 4.847 4.460 -0.000 0.000 0.329 62 C C 0.511 175.555 174.990 0.089 0.000 1.166 62 C CA -0.543 58.533 59.018 0.097 0.000 1.341 62 C CB 1.286 29.143 27.740 0.196 0.000 1.970 62 C HN 0.929 nan 8.230 nan 0.000 0.452 63 D N 1.966 122.402 120.400 0.059 0.000 2.113 63 D HA 0.062 4.702 4.640 -0.000 0.000 0.206 63 D C 1.108 177.434 176.300 0.042 0.000 0.979 63 D CA 1.152 55.178 54.000 0.043 0.000 0.862 63 D CB 0.142 40.959 40.800 0.027 0.000 1.013 63 D HN 0.713 nan 8.370 nan 0.000 0.455 64 R N 0.288 120.809 120.500 0.035 0.000 2.810 64 R HA 0.492 4.832 4.340 -0.000 0.000 0.245 64 R C -0.237 176.076 176.300 0.022 0.000 1.168 64 R CA -0.753 55.362 56.100 0.026 0.000 1.096 64 R CB 0.460 30.770 30.300 0.017 0.000 1.259 64 R HN -0.076 nan 8.270 nan 0.000 0.518 65 N N -0.253 118.455 118.700 0.013 0.000 2.482 65 N HA 0.242 4.981 4.740 -0.000 0.000 0.260 65 N C -0.917 174.584 175.510 -0.015 0.000 1.236 65 N CA -0.162 52.889 53.050 0.002 0.000 0.938 65 N CB 0.713 39.203 38.487 0.005 0.000 1.128 65 N HN 0.213 nan 8.380 nan 0.000 0.448 66 L N 0.890 122.090 121.223 -0.038 0.000 2.445 66 L HA 0.646 4.986 4.340 -0.000 0.000 0.262 66 L C -1.359 175.488 176.870 -0.039 0.000 0.974 66 L CA -0.653 54.154 54.840 -0.054 0.000 0.822 66 L CB 1.937 43.923 42.059 -0.121 0.000 1.339 66 L HN 0.577 nan 8.230 nan 0.000 0.409 67 A N 4.949 127.760 122.820 -0.015 0.000 2.457 67 A HA 0.669 4.989 4.320 -0.000 0.000 0.283 67 A C -0.949 176.656 177.584 0.036 0.000 1.166 67 A CA -0.395 51.652 52.037 0.015 0.000 0.740 67 A CB 1.123 20.133 19.000 0.016 0.000 1.181 67 A HN 0.671 nan 8.150 nan 0.000 0.446 68 M N 2.862 122.510 119.600 0.079 0.000 2.066 68 M HA 0.321 4.801 4.480 -0.000 0.000 0.340 68 M C 0.675 177.067 176.300 0.152 0.000 1.053 68 M CA -0.259 55.089 55.300 0.080 0.000 0.983 68 M CB 1.580 34.195 32.600 0.025 0.000 1.520 68 M HN 0.838 nan 8.290 nan 0.000 0.428 69 G N 3.732 112.594 108.800 0.102 0.000 2.396 69 G HA2 0.420 4.380 3.960 -0.000 0.000 0.292 69 G HA3 0.420 4.380 3.960 -0.000 0.000 0.292 69 G C -0.571 174.398 174.900 0.114 0.000 1.106 69 G CA -0.218 44.953 45.100 0.118 0.000 1.055 69 G HN 0.526 nan 8.290 nan 0.000 0.424 70 V N 3.584 123.614 119.914 0.192 0.000 2.448 70 V HA 0.205 4.325 4.120 -0.000 0.000 0.295 70 V C 0.005 176.197 176.094 0.165 0.000 1.025 70 V CA -1.345 61.035 62.300 0.133 0.000 0.859 70 V CB 1.739 33.580 31.823 0.031 0.000 0.988 70 V HN 0.725 nan 8.190 nan 0.000 0.431 71 N N 3.721 122.479 118.700 0.097 0.000 2.431 71 N HA 0.163 4.903 4.740 -0.000 0.000 0.265 71 N C 0.667 176.241 175.510 0.107 0.000 1.184 71 N CA 0.184 53.289 53.050 0.092 0.000 0.943 71 N CB 0.911 39.433 38.487 0.058 0.000 1.080 71 N HN 0.602 nan 8.380 nan 0.000 0.477 72 L N 2.392 123.696 121.223 0.135 0.000 2.109 72 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 72 L C 2.029 178.956 176.870 0.096 0.000 1.086 72 L CA 1.031 55.964 54.840 0.156 0.000 0.760 72 L CB -0.396 41.761 42.059 0.163 0.000 0.910 72 L HN 0.533 nan 8.230 nan 0.000 0.437 73 T N -1.487 113.107 114.554 0.066 0.000 2.821 73 T HA -0.146 4.203 4.350 -0.000 0.000 0.267 73 T C 2.158 176.880 174.700 0.036 0.000 1.046 73 T CA 1.545 63.670 62.100 0.043 0.000 1.139 73 T CB -0.129 68.758 68.868 0.031 0.000 0.871 73 T HN 0.208 nan 8.240 nan 0.000 0.454 74 S N 0.888 116.611 115.700 0.038 0.000 2.368 74 S HA 0.061 4.530 4.470 -0.000 0.000 0.224 74 S C 2.022 176.636 174.600 0.023 0.000 1.029 74 S CA 0.872 59.090 58.200 0.029 0.000 0.988 74 S CB -0.321 62.896 63.200 0.029 0.000 0.838 74 S HN 0.387 nan 8.310 nan 0.000 0.462 75 M N 1.490 121.109 119.600 0.031 0.000 2.175 75 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 75 M C 2.272 178.588 176.300 0.026 0.000 1.063 75 M CA 1.470 56.782 55.300 0.020 0.000 1.119 75 M CB -0.301 32.313 32.600 0.022 0.000 1.377 75 M HN 0.479 nan 8.290 nan 0.000 0.415 76 S N -0.118 115.605 115.700 0.039 0.000 2.402 76 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 76 S C 1.745 176.342 174.600 -0.005 0.000 1.021 76 S CA 1.010 59.225 58.200 0.026 0.000 0.974 76 S CB -0.404 62.818 63.200 0.036 0.000 0.800 76 S HN 0.490 nan 8.310 nan 0.000 0.484 77 K N 0.761 121.159 120.400 -0.003 0.000 2.097 77 K HA 0.138 4.458 4.320 -0.000 0.000 0.205 77 K C 2.036 178.606 176.600 -0.050 0.000 1.050 77 K CA 1.502 57.780 56.287 -0.015 0.000 0.938 77 K CB -0.327 32.175 32.500 0.002 0.000 0.718 77 K HN 0.451 nan 8.250 nan 0.000 0.442 78 I N 0.521 121.056 120.570 -0.058 0.000 2.286 78 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 78 I C 1.886 177.925 176.117 -0.130 0.000 1.104 78 I CA 0.936 62.151 61.300 -0.143 0.000 1.397 78 I CB -0.047 37.899 38.000 -0.090 0.000 1.072 78 I HN 0.076 nan 8.210 nan 0.000 0.417 79 L N 0.519 121.704 121.223 -0.064 0.000 2.610 79 L HA -0.040 4.300 4.340 -0.000 0.000 0.232 79 L C 2.183 178.919 176.870 -0.224 0.000 1.149 79 L CA 0.907 55.658 54.840 -0.148 0.000 0.872 79 L CB -0.346 41.684 42.059 -0.048 0.000 0.992 79 L HN 0.040 nan 8.230 nan 0.000 0.447 80 K N -1.285 119.023 120.400 -0.153 0.000 2.432 80 K HA -0.007 4.313 4.320 -0.000 0.000 0.196 80 K C 1.750 178.259 176.600 -0.151 0.000 1.038 80 K CA 0.616 56.827 56.287 -0.127 0.000 0.986 80 K CB -0.040 32.418 32.500 -0.069 0.000 0.782 80 K HN 0.414 nan 8.250 nan 0.000 0.485 81 C N 0.693 119.869 119.300 -0.206 0.000 2.533 81 C HA 0.229 4.689 4.460 -0.000 0.000 0.272 81 C C 1.399 176.262 174.990 -0.212 0.000 1.371 81 C CA -0.748 58.186 59.018 -0.141 0.000 1.758 81 C CB -0.688 26.979 27.740 -0.123 0.000 1.972 81 C HN 0.290 nan 8.230 nan 0.000 0.522 82 A N 1.106 123.584 122.820 -0.569 0.000 2.425 82 A HA 0.537 4.857 4.320 -0.000 0.000 0.249 82 A C 0.817 178.209 177.584 -0.320 0.000 1.084 82 A CA 0.509 52.114 52.037 -0.720 0.000 0.781 82 A CB -0.037 18.141 19.000 -1.370 0.000 1.019 82 A HN 0.490 nan 8.150 nan 0.000 0.490 83 G N 0.105 108.792 108.800 -0.189 0.000 2.621 83 G HA2 0.214 4.174 3.960 -0.000 0.000 0.271 83 G HA3 0.214 4.174 3.960 -0.000 0.000 0.271 83 G C 0.776 175.617 174.900 -0.099 0.000 1.236 83 G CA -0.315 44.724 45.100 -0.101 0.000 0.958 83 G HN 0.787 nan 8.290 nan 0.000 0.512 84 N N -0.213 118.451 118.700 -0.060 0.000 2.142 84 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 84 N C 2.021 177.511 175.510 -0.034 0.000 1.023 84 N CA 1.413 54.435 53.050 -0.048 0.000 0.852 84 N CB 0.185 38.653 38.487 -0.031 0.000 0.998 84 N HN 0.684 nan 8.380 nan 0.000 0.424 85 E N 0.422 120.609 120.200 -0.021 0.000 2.276 85 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 85 E C -0.245 176.357 176.600 0.003 0.000 0.983 85 E CA 0.000 56.397 56.400 -0.006 0.000 0.861 85 E CB -0.608 29.093 29.700 0.002 0.000 0.817 85 E HN 0.130 nan 8.360 nan 0.000 0.485 86 D N 2.093 122.492 120.400 -0.002 0.000 3.264 86 D HA -0.102 4.538 4.640 -0.000 0.000 0.213 86 D C -0.307 176.022 176.300 0.048 0.000 1.112 86 D CA 0.632 54.647 54.000 0.024 0.000 0.777 86 D CB -0.025 40.772 40.800 -0.004 0.000 1.156 86 D HN 0.119 nan 8.370 nan 0.000 0.556 87 I N 4.124 124.740 120.570 0.076 0.000 2.576 87 I HA 0.005 4.175 4.170 -0.000 0.000 0.288 87 I C 0.634 176.843 176.117 0.153 0.000 1.126 87 I CA 0.146 61.503 61.300 0.094 0.000 1.362 87 I CB 0.015 38.062 38.000 0.077 0.000 1.419 87 I HN 0.220 nan 8.210 nan 0.000 0.533 88 I N 6.436 127.112 120.570 0.176 0.000 2.395 88 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 88 I C 0.018 176.254 176.117 0.197 0.000 1.023 88 I CA -0.021 61.446 61.300 0.279 0.000 1.350 88 I CB 0.946 39.113 38.000 0.278 0.000 1.409 88 I HN 0.502 nan 8.210 nan 0.000 0.507 89 T N 7.204 121.836 114.554 0.130 0.000 2.864 89 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 89 T C -0.258 174.388 174.700 -0.089 0.000 1.011 89 T CA -0.578 61.524 62.100 0.002 0.000 0.975 89 T CB 0.850 69.692 68.868 -0.043 0.000 0.962 89 T HN 0.247 nan 8.240 nan 0.000 0.448 90 L N 3.159 124.292 121.223 -0.151 0.000 2.326 90 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 90 L C 0.570 177.139 176.870 -0.502 0.000 1.092 90 L CA -0.650 54.053 54.840 -0.227 0.000 0.810 90 L CB 0.781 42.789 42.059 -0.085 0.000 1.153 90 L HN 0.391 nan 8.230 nan 0.000 0.439 91 R N 2.185 122.475 120.500 -0.351 0.000 2.510 91 R HA 0.766 5.106 4.340 -0.000 0.000 0.287 91 R C -1.662 174.558 176.300 -0.134 0.000 1.084 91 R CA -0.354 55.524 56.100 -0.370 0.000 0.934 91 R CB 1.996 32.136 30.300 -0.267 0.000 1.201 91 R HN 0.815 nan 8.270 nan 0.000 0.431 92 A N 3.127 125.944 122.820 -0.006 0.000 2.475 92 A HA 0.570 4.889 4.320 -0.000 0.000 0.301 92 A C -0.913 176.711 177.584 0.065 0.000 1.059 92 A CA -0.830 51.261 52.037 0.091 0.000 0.710 92 A CB 1.605 20.728 19.000 0.205 0.000 1.288 92 A HN 0.580 nan 8.150 nan 0.000 0.408 93 E N 0.362 120.577 120.200 0.025 0.000 2.369 93 E HA 0.142 4.492 4.350 -0.000 0.000 0.255 93 E C -0.137 176.480 176.600 0.028 0.000 1.172 93 E CA -0.388 56.021 56.400 0.015 0.000 0.932 93 E CB 0.650 30.348 29.700 -0.003 0.000 1.040 93 E HN 0.598 nan 8.360 nan 0.000 0.454 94 D N 0.257 120.669 120.400 0.019 0.000 2.269 94 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 94 D C -0.016 176.289 176.300 0.008 0.000 0.963 94 D CA 0.756 54.766 54.000 0.016 0.000 0.864 94 D CB 0.139 40.947 40.800 0.013 0.000 0.936 94 D HN 0.280 nan 8.370 nan 0.000 0.505 95 N N 1.109 119.812 118.700 0.005 0.000 2.839 95 N HA 0.254 4.994 4.740 -0.000 0.000 0.314 95 N C -0.402 175.109 175.510 0.002 0.000 1.449 95 N CA -0.124 52.927 53.050 0.003 0.000 1.050 95 N CB 0.955 39.442 38.487 0.000 0.000 1.364 95 N HN -0.077 nan 8.380 nan 0.000 0.512 96 A N 0.559 123.382 122.820 0.004 0.000 2.438 96 A HA 0.034 4.354 4.320 -0.000 0.000 0.280 96 A C 1.028 178.611 177.584 -0.001 0.000 1.160 96 A CA -0.169 51.869 52.037 0.003 0.000 0.821 96 A CB 0.089 19.095 19.000 0.009 0.000 1.101 96 A HN 0.305 nan 8.150 nan 0.000 0.515 97 D N 1.965 122.362 120.400 -0.004 0.000 2.213 97 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 97 D C 1.082 177.378 176.300 -0.007 0.000 0.961 97 D CA 1.811 55.809 54.000 -0.004 0.000 0.853 97 D CB 0.288 41.085 40.800 -0.005 0.000 0.967 97 D HN 0.616 nan 8.370 nan 0.000 0.496 98 T N -2.109 112.438 114.554 -0.012 0.000 2.858 98 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 98 T C -0.957 173.729 174.700 -0.025 0.000 1.052 98 T CA -1.041 61.048 62.100 -0.019 0.000 1.009 98 T CB 1.710 70.566 68.868 -0.021 0.000 1.241 98 T HN 0.006 nan 8.240 nan 0.000 0.542 99 L N 0.991 122.191 121.223 -0.037 0.000 2.406 99 L HA 0.825 5.165 4.340 -0.000 0.000 0.272 99 L C -0.307 176.525 176.870 -0.063 0.000 0.980 99 L CA -0.764 54.048 54.840 -0.047 0.000 0.831 99 L CB 1.112 43.125 42.059 -0.077 0.000 1.253 99 L HN 1.121 nan 8.230 nan 0.000 0.406 100 A N 5.238 128.014 122.820 -0.074 0.000 2.302 100 A HA 0.776 5.096 4.320 -0.000 0.000 0.285 100 A C -1.009 176.490 177.584 -0.141 0.000 1.105 100 A CA -0.341 51.634 52.037 -0.103 0.000 0.816 100 A CB 0.511 19.444 19.000 -0.111 0.000 1.067 100 A HN 0.728 nan 8.150 nan 0.000 0.489 101 L N 2.148 123.255 121.223 -0.195 0.000 2.446 101 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 101 L C -1.007 175.531 176.870 -0.554 0.000 0.975 101 L CA -0.311 54.322 54.840 -0.345 0.000 0.848 101 L CB 2.137 43.969 42.059 -0.378 0.000 1.225 101 L HN 0.416 nan 8.230 nan 0.000 0.410 102 V N 3.727 123.405 119.914 -0.394 0.000 2.311 102 V HA 0.360 4.479 4.120 -0.000 0.000 0.275 102 V C -0.532 175.502 176.094 -0.102 0.000 1.022 102 V CA -0.334 61.800 62.300 -0.277 0.000 0.830 102 V CB 0.748 32.494 31.823 -0.128 0.000 1.012 102 V HN 0.342 nan 8.190 nan 0.000 0.452 103 F N 3.258 123.264 119.950 0.092 0.000 2.334 103 F HA 0.434 4.961 4.527 0.000 0.000 0.365 103 F C 0.649 176.482 175.800 0.056 0.000 1.124 103 F CA -1.137 56.908 58.000 0.076 0.000 1.166 103 F CB 0.571 39.639 39.000 0.113 0.000 1.355 103 F HN 0.510 nan 8.300 nan 0.000 0.532 104 E N 2.466 122.797 120.200 0.217 0.000 2.145 104 E HA 0.650 5.000 4.350 -0.000 0.000 0.270 104 E C -0.610 176.050 176.600 0.099 0.000 0.906 104 E CA -0.717 55.756 56.400 0.122 0.000 0.761 104 E CB 1.509 31.254 29.700 0.075 0.000 1.116 104 E HN 0.627 nan 8.360 nan 0.000 0.408 105 A N 5.686 128.553 122.820 0.079 0.000 2.406 105 A HA 0.239 4.559 4.320 -0.000 0.000 0.243 105 A C -1.565 176.044 177.584 0.042 0.000 1.082 105 A CA -1.026 51.044 52.037 0.055 0.000 0.786 105 A CB -0.156 18.871 19.000 0.046 0.000 1.029 105 A HN 0.642 nan 8.150 nan 0.000 0.495 106 P HA -0.167 nan 4.420 nan 0.000 0.216 106 P C 0.170 177.484 177.300 0.024 0.000 1.167 106 P CA 1.751 64.867 63.100 0.027 0.000 0.933 106 P CB -0.426 31.287 31.700 0.020 0.000 0.793 107 N N 0.411 119.124 118.700 0.021 0.000 2.456 107 N HA 0.038 4.778 4.740 -0.000 0.000 0.288 107 N C 0.143 175.665 175.510 0.019 0.000 1.059 107 N CA -0.404 52.656 53.050 0.018 0.000 0.946 107 N CB 0.752 39.248 38.487 0.015 0.000 1.150 107 N HN -0.044 nan 8.380 nan 0.000 0.479 108 Q N 0.846 120.656 119.800 0.016 0.000 2.560 108 Q HA -0.120 4.220 4.340 -0.000 0.000 0.303 108 Q C -0.125 175.885 176.000 0.015 0.000 1.230 108 Q CA 1.124 56.936 55.803 0.015 0.000 1.023 108 Q CB -0.004 28.739 28.738 0.009 0.000 1.317 108 Q HN 0.872 nan 8.270 nan 0.000 0.482 109 E N 0.459 120.668 120.200 0.014 0.000 7.521 109 E HA -0.154 4.196 4.350 -0.000 0.000 0.315 109 E C -0.983 175.631 176.600 0.022 0.000 0.734 109 E CA 0.391 56.800 56.400 0.014 0.000 1.401 109 E CB 0.025 29.732 29.700 0.013 0.000 0.919 109 E HN 0.671 nan 8.360 nan 0.000 0.262 110 K N 1.547 121.960 120.400 0.021 0.000 3.244 110 K HA -0.130 4.190 4.320 -0.000 0.000 0.269 110 K C -1.440 175.189 176.600 0.048 0.000 1.150 110 K CA 0.856 57.162 56.287 0.032 0.000 0.799 110 K CB -1.454 31.069 32.500 0.038 0.000 1.286 110 K HN 0.238 nan 8.250 nan 0.000 0.488 111 V N 2.460 122.393 119.914 0.031 0.000 2.348 111 V HA 0.200 4.320 4.120 -0.000 0.000 0.270 111 V C 0.623 176.729 176.094 0.021 0.000 1.037 111 V CA -0.415 61.907 62.300 0.037 0.000 0.872 111 V CB 1.550 33.380 31.823 0.011 0.000 1.002 111 V HN 0.361 nan 8.190 nan 0.000 0.464 112 S N 3.663 119.412 115.700 0.081 0.000 2.562 112 S HA 0.387 4.857 4.470 -0.000 0.000 0.275 112 S C -0.220 174.324 174.600 -0.092 0.000 1.281 112 S CA -0.524 57.698 58.200 0.037 0.000 1.045 112 S CB 1.124 64.541 63.200 0.362 0.000 0.962 112 S HN 0.811 nan 8.310 nan 0.000 0.503 113 D N 1.609 121.860 120.400 -0.248 0.000 2.346 113 D HA 0.278 4.918 4.640 -0.000 0.000 0.255 113 D C -1.469 174.631 176.300 -0.333 0.000 1.276 113 D CA -0.293 53.556 54.000 -0.250 0.000 0.941 113 D CB 0.369 41.060 40.800 -0.181 0.000 1.199 113 D HN 0.410 nan 8.370 nan 0.000 0.537 114 Y N 0.864 120.985 120.300 -0.299 0.000 2.403 114 Y HA 0.423 4.973 4.550 -0.000 0.000 0.323 114 Y C 0.702 176.497 175.900 -0.175 0.000 1.226 114 Y CA -0.601 57.372 58.100 -0.212 0.000 1.235 114 Y CB 1.524 39.847 38.460 -0.228 0.000 1.248 114 Y HN 0.188 nan 8.280 nan 0.000 0.489 115 E N 2.763 122.990 120.200 0.046 0.000 2.244 115 E HA 0.351 4.701 4.350 -0.000 0.000 0.260 115 E C -1.482 175.128 176.600 0.017 0.000 0.884 115 E CA -0.587 55.811 56.400 -0.004 0.000 0.777 115 E CB 1.122 30.803 29.700 -0.031 0.000 1.197 115 E HN 0.583 nan 8.360 nan 0.000 0.416 116 M N 3.859 123.455 119.600 -0.005 0.000 2.227 116 M HA 0.421 4.901 4.480 -0.000 0.000 0.335 116 M C -1.114 175.177 176.300 -0.014 0.000 1.053 116 M CA -0.820 54.477 55.300 -0.005 0.000 0.973 116 M CB 0.939 33.526 32.600 -0.022 0.000 1.623 116 M HN 0.255 nan 8.290 nan 0.000 0.434 117 K N 4.064 124.461 120.400 -0.004 0.000 2.368 117 K HA 0.358 4.678 4.320 -0.000 0.000 0.282 117 K C -0.663 175.935 176.600 -0.004 0.000 1.035 117 K CA 0.054 56.339 56.287 -0.004 0.000 0.973 117 K CB 0.567 33.069 32.500 0.003 0.000 0.957 117 K HN 0.620 nan 8.250 nan 0.000 0.474 118 L N 3.579 124.799 121.223 -0.005 0.000 2.479 118 L HA 0.470 4.810 4.340 -0.000 0.000 0.249 118 L C 0.270 177.147 176.870 0.013 0.000 1.178 118 L CA -0.673 54.168 54.840 0.001 0.000 0.811 118 L CB 0.405 42.463 42.059 -0.002 0.000 1.187 118 L HN 0.659 nan 8.230 nan 0.000 0.480 119 M N -1.631 117.982 119.600 0.023 0.000 2.520 119 M HA 0.490 4.970 4.480 -0.000 0.000 0.283 119 M C -1.450 174.869 176.300 0.031 0.000 1.237 119 M CA -0.854 54.461 55.300 0.026 0.000 0.885 119 M CB 1.878 34.497 32.600 0.030 0.000 1.727 119 M HN 0.115 nan 8.290 nan 0.000 0.468 120 D N 1.939 122.354 120.400 0.026 0.000 2.350 120 D HA 0.512 5.152 4.640 -0.000 0.000 0.249 120 D C -1.373 174.946 176.300 0.032 0.000 1.119 120 D CA 0.191 54.207 54.000 0.027 0.000 0.886 120 D CB 0.957 41.770 40.800 0.021 0.000 1.195 120 D HN 0.614 nan 8.370 nan 0.000 0.437 121 L N 2.777 124.021 121.223 0.034 0.000 2.356 121 L HA 0.230 4.570 4.340 -0.000 0.000 0.277 121 L C 0.265 177.154 176.870 0.032 0.000 0.996 121 L CA -0.664 54.199 54.840 0.037 0.000 0.822 121 L CB 2.084 44.171 42.059 0.046 0.000 1.256 121 L HN 0.293 nan 8.230 nan 0.000 0.413 122 D N 3.338 123.757 120.400 0.032 0.000 2.713 122 D HA 0.063 4.703 4.640 -0.000 0.000 0.229 122 D C -0.429 175.890 176.300 0.032 0.000 1.136 122 D CA 0.033 54.051 54.000 0.029 0.000 1.010 122 D CB 0.738 41.555 40.800 0.029 0.000 1.084 122 D HN 0.084 nan 8.370 nan 0.000 0.495 123 V N 2.025 121.956 119.914 0.028 0.000 2.649 123 V HA 0.101 4.221 4.120 -0.000 0.000 0.292 123 V C 0.099 176.206 176.094 0.021 0.000 1.055 123 V CA -0.334 61.981 62.300 0.025 0.000 1.023 123 V CB 1.675 33.508 31.823 0.017 0.000 0.992 123 V HN 0.323 nan 8.190 nan 0.000 0.480 124 E N 5.337 125.551 120.200 0.022 0.000 2.134 124 E HA 0.323 4.673 4.350 -0.000 0.000 0.278 124 E C -0.968 175.626 176.600 -0.010 0.000 0.959 124 E CA -0.754 55.656 56.400 0.017 0.000 0.783 124 E CB 1.117 30.844 29.700 0.045 0.000 1.095 124 E HN 0.623 nan 8.360 nan 0.000 0.399 125 Q N 3.165 122.956 119.800 -0.014 0.000 2.214 125 Q HA 0.471 4.811 4.340 -0.000 0.000 0.251 125 Q C -0.503 175.473 176.000 -0.040 0.000 0.936 125 Q CA -0.559 55.226 55.803 -0.030 0.000 0.894 125 Q CB 1.708 30.431 28.738 -0.024 0.000 1.252 125 Q HN 0.610 nan 8.270 nan 0.000 0.448 126 L N 0.245 121.433 121.223 -0.059 0.000 2.385 126 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 126 L C 0.114 176.936 176.870 -0.080 0.000 0.990 126 L CA -0.869 53.925 54.840 -0.075 0.000 0.821 126 L CB 2.323 44.318 42.059 -0.107 0.000 1.279 126 L HN 0.683 nan 8.230 nan 0.000 0.412 127 G N 4.167 112.923 108.800 -0.073 0.000 2.873 127 G HA2 0.545 4.505 3.960 -0.000 0.000 0.340 127 G HA3 0.545 4.505 3.960 -0.000 0.000 0.340 127 G C -0.562 174.288 174.900 -0.084 0.000 1.171 127 G CA -0.252 44.807 45.100 -0.068 0.000 1.113 127 G HN 0.399 nan 8.290 nan 0.000 0.471 128 I N 4.193 124.691 120.570 -0.121 0.000 2.337 128 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 128 I C -1.374 174.699 176.117 -0.073 0.000 1.046 128 I CA -1.519 59.695 61.300 -0.144 0.000 1.324 128 I CB 1.155 38.966 38.000 -0.316 0.000 1.409 128 I HN 0.295 nan 8.210 nan 0.000 0.494 129 P HA 0.273 nan 4.420 nan 0.000 0.279 129 P C -0.632 176.659 177.300 -0.016 0.000 1.252 129 P CA -0.669 62.412 63.100 -0.031 0.000 0.811 129 P CB 0.726 32.405 31.700 -0.035 0.000 1.035 130 E N 0.779 120.968 120.200 -0.018 0.000 2.344 130 E HA 0.116 4.465 4.350 -0.000 0.000 0.270 130 E C -0.250 176.299 176.600 -0.085 0.000 1.021 130 E CA 0.159 56.547 56.400 -0.020 0.000 0.887 130 E CB 0.456 30.144 29.700 -0.020 0.000 0.997 130 E HN 0.347 nan 8.360 nan 0.000 0.429 131 Q N 1.835 121.535 119.800 -0.167 0.000 2.394 131 Q HA 0.287 4.627 4.340 -0.000 0.000 0.273 131 Q C -0.948 174.720 176.000 -0.552 0.000 1.089 131 Q CA -0.734 54.840 55.803 -0.381 0.000 0.812 131 Q CB 2.375 30.798 28.738 -0.524 0.000 1.353 131 Q HN 0.398 nan 8.270 nan 0.000 0.438 132 E N 1.791 121.738 120.200 -0.421 0.000 2.146 132 E HA 0.219 4.569 4.350 -0.000 0.000 0.282 132 E C -1.184 175.217 176.600 -0.331 0.000 0.989 132 E CA -0.207 56.014 56.400 -0.299 0.000 0.799 132 E CB 0.888 30.508 29.700 -0.134 0.000 1.088 132 E HN 0.441 nan 8.360 nan 0.000 0.397 133 Y N 0.424 120.718 120.300 -0.011 0.000 2.403 133 Y HA 0.063 4.613 4.550 -0.000 0.000 0.323 133 Y C 1.706 177.601 175.900 -0.009 0.000 1.226 133 Y CA -0.430 57.666 58.100 -0.006 0.000 1.235 133 Y CB 1.361 39.813 38.460 -0.013 0.000 1.248 133 Y HN 0.439 nan 8.280 nan 0.000 0.489 134 S N -0.580 115.219 115.700 0.164 0.000 2.406 134 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 134 S C 0.109 174.748 174.600 0.065 0.000 1.020 134 S CA 0.587 58.837 58.200 0.083 0.000 0.965 134 S CB -0.070 63.170 63.200 0.067 0.000 0.798 134 S HN 0.557 nan 8.310 nan 0.000 0.488 135 C N 1.490 120.834 119.300 0.074 0.000 2.535 135 C HA 0.678 5.138 4.460 -0.000 0.000 0.319 135 C C -0.484 174.500 174.990 -0.009 0.000 1.171 135 C CA -0.778 58.252 59.018 0.021 0.000 1.394 135 C CB 1.467 29.208 27.740 0.001 0.000 1.990 135 C HN 0.178 nan 8.230 nan 0.000 0.466 136 V N 4.536 124.432 119.914 -0.030 0.000 2.357 136 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 136 V C -0.307 175.736 176.094 -0.084 0.000 1.015 136 V CA -0.401 61.855 62.300 -0.074 0.000 0.827 136 V CB 1.315 33.106 31.823 -0.053 0.000 1.018 136 V HN 0.666 nan 8.190 nan 0.000 0.432 137 V N 4.807 124.653 119.914 -0.113 0.000 2.385 137 V HA 0.367 4.487 4.120 -0.000 0.000 0.269 137 V C 0.439 176.458 176.094 -0.126 0.000 1.043 137 V CA -0.611 61.630 62.300 -0.099 0.000 0.906 137 V CB 1.329 33.100 31.823 -0.086 0.000 0.995 137 V HN 0.755 nan 8.190 nan 0.000 0.467 138 K N 6.741 127.086 120.400 -0.091 0.000 2.144 138 K HA 0.783 5.103 4.320 -0.000 0.000 0.270 138 K C -0.646 175.915 176.600 -0.065 0.000 1.005 138 K CA -0.347 55.885 56.287 -0.092 0.000 0.932 138 K CB 1.164 33.624 32.500 -0.066 0.000 1.021 138 K HN 0.892 nan 8.250 nan 0.000 0.462 139 M N 0.853 120.410 119.600 -0.070 0.000 2.605 139 M HA 0.326 4.806 4.480 -0.000 0.000 0.281 139 M C -2.940 173.356 176.300 -0.006 0.000 1.166 139 M CA -2.052 53.236 55.300 -0.020 0.000 0.875 139 M CB 1.735 34.338 32.600 0.005 0.000 1.732 139 M HN 0.167 nan 8.290 nan 0.000 0.504 140 P HA 0.089 nan 4.420 nan 0.000 0.266 140 P C 0.496 177.852 177.300 0.093 0.000 1.195 140 P CA 0.137 63.267 63.100 0.050 0.000 0.768 140 P CB 0.750 32.479 31.700 0.048 0.000 0.838 141 S N 1.711 117.483 115.700 0.120 0.000 2.402 141 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 141 S C 2.105 176.809 174.600 0.174 0.000 1.021 141 S CA 1.151 59.478 58.200 0.212 0.000 0.974 141 S CB -1.371 61.983 63.200 0.256 0.000 0.800 141 S HN 0.552 nan 8.310 nan 0.000 0.484 142 G N 1.007 109.869 108.800 0.102 0.000 2.484 142 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.218 142 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.218 142 G C 1.354 176.281 174.900 0.044 0.000 1.130 142 G CA 0.667 45.802 45.100 0.059 0.000 0.784 142 G HN 0.562 nan 8.290 nan 0.000 0.543 143 E N -0.110 120.132 120.200 0.069 0.000 2.046 143 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 143 E C 1.879 178.514 176.600 0.058 0.000 0.982 143 E CA 0.448 56.880 56.400 0.055 0.000 0.800 143 E CB -0.382 29.360 29.700 0.071 0.000 0.756 143 E HN 0.266 nan 8.360 nan 0.000 0.449 144 F N 0.504 120.419 119.950 -0.058 0.000 2.293 144 F HA 0.091 4.618 4.527 -0.000 0.000 0.300 144 F C 1.873 177.609 175.800 -0.106 0.000 1.086 144 F CA 1.145 59.079 58.000 -0.109 0.000 1.375 144 F CB -0.484 38.488 39.000 -0.046 0.000 1.045 144 F HN 0.113 nan 8.300 nan 0.000 0.516 145 A N 0.090 122.860 122.820 -0.083 0.000 1.930 145 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 145 A C 2.234 179.681 177.584 -0.229 0.000 1.175 145 A CA 1.572 53.505 52.037 -0.173 0.000 0.627 145 A CB -0.599 18.370 19.000 -0.051 0.000 0.815 145 A HN 0.339 nan 8.150 nan 0.000 0.443 146 R N -0.014 120.384 120.500 -0.170 0.000 2.090 146 R HA 0.092 4.432 4.340 -0.000 0.000 0.228 146 R C 1.747 177.907 176.300 -0.234 0.000 1.110 146 R CA 1.382 57.380 56.100 -0.170 0.000 0.973 146 R CB -0.617 29.620 30.300 -0.104 0.000 0.869 146 R HN 0.532 nan 8.270 nan 0.000 0.440 147 I N -0.536 119.863 120.570 -0.285 0.000 2.226 147 I HA -0.362 3.808 4.170 -0.000 0.000 0.245 147 I C 2.044 177.907 176.117 -0.423 0.000 1.100 147 I CA 1.182 62.266 61.300 -0.361 0.000 1.374 147 I CB -0.196 37.493 38.000 -0.517 0.000 1.057 147 I HN 0.259 nan 8.210 nan 0.000 0.413 148 C N -0.024 118.949 119.300 -0.545 0.000 2.435 148 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 148 C C 2.894 177.665 174.990 -0.365 0.000 1.321 148 C CA 0.496 59.215 59.018 -0.499 0.000 1.752 148 C CB -1.070 26.281 27.740 -0.648 0.000 1.959 148 C HN 0.410 nan 8.230 nan 0.000 0.500 149 R N 0.824 121.116 120.500 -0.348 0.000 2.093 149 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 149 R C 1.397 177.428 176.300 -0.449 0.000 1.101 149 R CA 1.349 57.241 56.100 -0.347 0.000 0.979 149 R CB -0.335 29.793 30.300 -0.287 0.000 0.877 149 R HN 0.496 nan 8.270 nan 0.000 0.441 150 D N 0.388 120.577 120.400 -0.353 0.000 2.194 150 D HA -0.066 4.574 4.640 -0.000 0.000 0.204 150 D C 1.832 177.996 176.300 -0.226 0.000 0.964 150 D CA 0.689 54.500 54.000 -0.315 0.000 0.846 150 D CB 0.031 40.719 40.800 -0.187 0.000 0.962 150 D HN 0.200 nan 8.370 nan 0.000 0.490 151 L N 0.374 121.483 121.223 -0.190 0.000 2.395 151 L HA -0.008 4.332 4.340 -0.000 0.000 0.218 151 L C 2.091 178.908 176.870 -0.088 0.000 1.130 151 L CA 0.354 55.131 54.840 -0.105 0.000 0.826 151 L CB -0.034 41.973 42.059 -0.088 0.000 0.941 151 L HN -0.088 nan 8.230 nan 0.000 0.451 152 S N -1.151 114.459 115.700 -0.150 0.000 2.423 152 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 152 S C 1.714 176.355 174.600 0.069 0.000 1.014 152 S CA 0.824 58.972 58.200 -0.087 0.000 0.965 152 S CB -0.229 62.883 63.200 -0.148 0.000 0.785 152 S HN 0.475 nan 8.310 nan 0.000 0.495 153 H N 0.682 119.709 119.070 -0.071 0.000 2.502 153 H HA 0.186 4.741 4.556 -0.000 0.000 0.283 153 H C 1.824 177.128 175.328 -0.041 0.000 1.015 153 H CA 0.296 56.311 56.048 -0.054 0.000 1.298 153 H CB -0.117 29.616 29.762 -0.050 0.000 1.411 153 H HN 0.311 nan 8.280 nan 0.000 0.556 154 I N -0.874 119.745 120.570 0.082 0.000 2.272 154 I HA 0.117 4.287 4.170 -0.000 0.000 0.235 154 I C 1.496 177.627 176.117 0.024 0.000 1.071 154 I CA 1.067 62.391 61.300 0.040 0.000 1.374 154 I CB -0.867 37.147 38.000 0.024 0.000 1.121 154 I HN 0.196 nan 8.210 nan 0.000 0.420 155 G N -0.694 108.115 108.800 0.015 0.000 3.105 155 G HA2 0.327 4.287 3.960 -0.000 0.000 0.277 155 G HA3 0.327 4.287 3.960 -0.000 0.000 0.277 155 G C -0.572 174.329 174.900 0.001 0.000 1.375 155 G CA -0.115 44.990 45.100 0.010 0.000 0.962 155 G HN 0.050 nan 8.290 nan 0.000 0.541 156 D N -0.696 119.706 120.400 0.003 0.000 2.355 156 D HA 0.404 5.044 4.640 -0.000 0.000 0.206 156 D C 1.063 177.370 176.300 0.012 0.000 1.010 156 D CA 0.827 54.827 54.000 -0.001 0.000 0.875 156 D CB 0.758 41.561 40.800 0.005 0.000 0.966 156 D HN 0.552 nan 8.370 nan 0.000 0.512 157 A N -0.014 122.821 122.820 0.025 0.000 2.413 157 A HA 0.660 4.980 4.320 -0.000 0.000 0.307 157 A C -1.219 176.402 177.584 0.061 0.000 1.087 157 A CA -0.646 51.420 52.037 0.048 0.000 0.750 157 A CB 1.980 21.004 19.000 0.040 0.000 1.296 157 A HN -0.040 nan 8.150 nan 0.000 0.423 158 V N 2.560 122.539 119.914 0.109 0.000 2.448 158 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 158 V C -0.856 175.336 176.094 0.163 0.000 1.025 158 V CA -0.452 61.939 62.300 0.152 0.000 0.859 158 V CB 1.588 33.536 31.823 0.209 0.000 0.988 158 V HN 0.728 nan 8.190 nan 0.000 0.431 159 V N 8.698 128.685 119.914 0.121 0.000 2.339 159 V HA 0.403 4.522 4.120 -0.000 0.000 0.261 159 V C 0.311 176.461 176.094 0.093 0.000 1.058 159 V CA -0.204 62.137 62.300 0.068 0.000 0.897 159 V CB 0.635 32.472 31.823 0.024 0.000 1.052 159 V HN 0.692 nan 8.190 nan 0.000 0.480 160 I N 4.597 125.238 120.570 0.120 0.000 2.312 160 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 160 I C 0.326 176.418 176.117 -0.042 0.000 1.031 160 I CA 0.373 61.696 61.300 0.037 0.000 1.293 160 I CB 1.030 39.167 38.000 0.228 0.000 1.403 160 I HN 0.562 nan 8.210 nan 0.000 0.484 161 S N 5.100 120.719 115.700 -0.134 0.000 2.503 161 S HA 0.576 5.046 4.470 -0.000 0.000 0.301 161 S C -0.784 173.738 174.600 -0.131 0.000 1.087 161 S CA -0.671 57.470 58.200 -0.097 0.000 1.042 161 S CB 2.171 65.328 63.200 -0.072 0.000 1.043 161 S HN 0.656 nan 8.310 nan 0.000 0.489 162 C N 1.580 120.832 119.300 -0.080 0.000 2.797 162 C HA 0.956 5.416 4.460 -0.000 0.000 0.306 162 C C 0.400 175.363 174.990 -0.046 0.000 1.207 162 C CA 0.115 59.087 59.018 -0.076 0.000 1.507 162 C CB 0.817 28.520 27.740 -0.062 0.000 2.028 162 C HN 1.163 nan 8.230 nan 0.000 0.475 163 A N 2.945 125.740 122.820 -0.042 0.000 4.504 163 A HA 0.680 5.000 4.320 -0.000 0.000 0.202 163 A C 0.368 177.939 177.584 -0.023 0.000 0.770 163 A CA -0.020 52.001 52.037 -0.027 0.000 0.714 163 A CB 0.286 19.271 19.000 -0.025 0.000 1.741 163 A HN 0.669 nan 8.150 nan 0.000 0.888 164 K N -0.372 120.017 120.400 -0.017 0.000 2.276 164 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 164 K C 0.814 177.406 176.600 -0.014 0.000 1.052 164 K CA 1.759 58.038 56.287 -0.014 0.000 0.984 164 K CB -0.171 32.323 32.500 -0.010 0.000 0.836 164 K HN 0.575 nan 8.250 nan 0.000 0.490 165 D N -0.217 120.175 120.400 -0.014 0.000 2.078 165 D HA 0.064 4.704 4.640 -0.000 0.000 0.193 165 D C 1.042 177.333 176.300 -0.014 0.000 0.990 165 D CA 1.633 55.626 54.000 -0.012 0.000 0.827 165 D CB -0.017 40.776 40.800 -0.011 0.000 0.975 165 D HN 0.369 nan 8.370 nan 0.000 0.451 166 G N -1.510 107.276 108.800 -0.023 0.000 2.341 166 G HA2 0.378 4.338 3.960 -0.000 0.000 0.299 166 G HA3 0.378 4.338 3.960 -0.000 0.000 0.299 166 G C -1.977 172.887 174.900 -0.059 0.000 1.274 166 G CA -0.240 44.843 45.100 -0.028 0.000 0.853 166 G HN 0.248 nan 8.290 nan 0.000 0.493 167 V N 0.072 119.937 119.914 -0.082 0.000 2.459 167 V HA 0.843 4.963 4.120 -0.000 0.000 0.295 167 V C -0.414 175.525 176.094 -0.258 0.000 1.029 167 V CA -0.707 61.474 62.300 -0.197 0.000 0.874 167 V CB 1.334 33.004 31.823 -0.255 0.000 0.985 167 V HN 0.892 nan 8.190 nan 0.000 0.438 168 K N 6.066 126.277 120.400 -0.315 0.000 2.323 168 K HA 0.556 4.876 4.320 -0.000 0.000 0.259 168 K C -1.654 174.749 176.600 -0.329 0.000 0.947 168 K CA -0.537 55.621 56.287 -0.214 0.000 0.819 168 K CB 1.216 33.667 32.500 -0.082 0.000 1.109 168 K HN 0.599 nan 8.250 nan 0.000 0.429 169 F N 1.668 121.651 119.950 0.055 0.000 2.404 169 F HA 0.393 4.920 4.527 -0.000 0.000 0.339 169 F C 0.073 175.897 175.800 0.039 0.000 1.105 169 F CA -0.431 57.606 58.000 0.062 0.000 1.087 169 F CB 2.073 41.115 39.000 0.071 0.000 1.143 169 F HN 0.357 nan 8.300 nan 0.000 0.491 170 S N 1.428 117.248 115.700 0.201 0.000 2.541 170 S HA 0.912 5.382 4.470 -0.000 0.000 0.280 170 S C -0.998 173.660 174.600 0.097 0.000 1.112 170 S CA -0.865 57.403 58.200 0.114 0.000 0.925 170 S CB 1.965 65.203 63.200 0.064 0.000 1.067 170 S HN 0.838 nan 8.310 nan 0.000 0.479 171 A N 1.593 124.452 122.820 0.065 0.000 2.539 171 A HA 0.919 5.239 4.320 -0.000 0.000 0.296 171 A C -0.922 176.681 177.584 0.031 0.000 1.073 171 A CA -0.768 51.296 52.037 0.045 0.000 0.700 171 A CB 1.689 20.711 19.000 0.036 0.000 1.296 171 A HN 0.663 nan 8.150 nan 0.000 0.405 172 S N -0.560 115.154 115.700 0.023 0.000 2.541 172 S HA 0.884 5.354 4.470 -0.000 0.000 0.280 172 S C 0.202 174.810 174.600 0.013 0.000 1.112 172 S CA -0.013 58.197 58.200 0.017 0.000 0.925 172 S CB 1.905 65.114 63.200 0.014 0.000 1.067 172 S HN 1.745 nan 8.310 nan 0.000 0.479 173 G N 1.092 109.899 108.800 0.011 0.000 3.000 173 G HA2 0.462 4.421 3.960 -0.000 0.000 0.170 173 G HA3 0.462 4.421 3.960 -0.000 0.000 0.170 173 G C 0.078 174.981 174.900 0.005 0.000 1.160 173 G CA -0.263 44.842 45.100 0.008 0.000 0.945 173 G HN 0.532 nan 8.290 nan 0.000 0.593 174 E N -0.421 119.780 120.200 0.002 0.000 2.075 174 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 174 E C 2.443 179.042 176.600 -0.001 0.000 0.969 174 E CA 1.243 57.642 56.400 -0.002 0.000 0.815 174 E CB -0.282 29.414 29.700 -0.006 0.000 0.776 174 E HN 0.376 nan 8.360 nan 0.000 0.457 175 L N -2.137 119.085 121.223 -0.001 0.000 2.610 175 L HA 0.462 4.802 4.340 -0.000 0.000 0.232 175 L C 1.063 177.934 176.870 0.003 0.000 1.149 175 L CA 0.602 55.441 54.840 -0.001 0.000 0.872 175 L CB -0.076 41.981 42.059 -0.003 0.000 0.992 175 L HN 0.198 nan 8.230 nan 0.000 0.447 176 G N 0.437 109.240 108.800 0.006 0.000 2.292 176 G HA2 0.077 4.036 3.960 -0.000 0.000 0.194 176 G HA3 0.077 4.036 3.960 -0.000 0.000 0.194 176 G C -1.669 173.238 174.900 0.011 0.000 1.329 176 G CA -0.351 44.754 45.100 0.008 0.000 1.100 176 G HN 0.672 nan 8.290 nan 0.000 0.470 177 N N -0.975 117.733 118.700 0.013 0.000 2.405 177 N HA 0.692 5.432 4.740 -0.000 0.000 0.274 177 N C -0.318 175.204 175.510 0.020 0.000 1.170 177 N CA 0.036 53.096 53.050 0.017 0.000 0.848 177 N CB 1.844 40.341 38.487 0.017 0.000 1.629 177 N HN 1.353 nan 8.380 nan 0.000 0.481 178 G N -0.047 108.768 108.800 0.025 0.000 2.569 178 G HA2 0.588 4.548 3.960 -0.000 0.000 0.300 178 G HA3 0.588 4.548 3.960 -0.000 0.000 0.300 178 G C -1.497 173.427 174.900 0.041 0.000 1.269 178 G CA -0.707 44.410 45.100 0.028 0.000 0.959 178 G HN 0.615 nan 8.290 nan 0.000 0.478 179 N N -0.590 118.137 118.700 0.046 0.000 2.264 179 N HA 0.451 5.190 4.740 -0.000 0.000 0.288 179 N C -1.654 173.904 175.510 0.080 0.000 1.094 179 N CA -0.402 52.688 53.050 0.066 0.000 0.817 179 N CB 2.707 41.223 38.487 0.049 0.000 1.604 179 N HN 0.251 nan 8.380 nan 0.000 0.473 180 I N 2.007 122.656 120.570 0.132 0.000 2.521 180 I HA 0.179 4.349 4.170 -0.000 0.000 0.277 180 I C -0.336 175.891 176.117 0.183 0.000 1.054 180 I CA -0.410 60.983 61.300 0.154 0.000 1.117 180 I CB 1.344 39.453 38.000 0.182 0.000 1.217 180 I HN 0.185 nan 8.210 nan 0.000 0.469 181 K N 4.832 125.294 120.400 0.104 0.000 2.262 181 K HA 0.414 4.734 4.320 -0.000 0.000 0.282 181 K C 0.194 176.844 176.600 0.082 0.000 1.066 181 K CA -0.282 56.049 56.287 0.073 0.000 0.901 181 K CB 0.942 33.465 32.500 0.037 0.000 1.089 181 K HN 0.425 nan 8.250 nan 0.000 0.476 182 L N 2.939 124.220 121.223 0.096 0.000 1.984 182 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 182 L C -0.111 176.789 176.870 0.051 0.000 1.111 182 L CA 1.661 56.558 54.840 0.095 0.000 0.770 182 L CB -0.601 41.539 42.059 0.135 0.000 0.900 182 L HN 1.091 nan 8.230 nan 0.000 0.441 183 S N -1.366 114.354 115.700 0.033 0.000 3.832 183 S HA -0.278 4.191 4.470 -0.000 0.000 0.719 183 S C -0.425 174.187 174.600 0.019 0.000 1.382 183 S CA 0.301 58.512 58.200 0.017 0.000 1.406 183 S CB -0.955 62.253 63.200 0.014 0.000 0.425 183 S HN 0.567 nan 8.310 nan 0.000 0.834 184 Q N 0.624 120.431 119.800 0.011 0.000 2.357 184 Q HA 0.655 4.995 4.340 -0.000 0.000 0.266 184 Q C -0.323 175.682 176.000 0.009 0.000 1.021 184 Q CA -0.072 55.738 55.803 0.011 0.000 0.784 184 Q CB 1.951 30.692 28.738 0.006 0.000 1.243 184 Q HN 0.936 nan 8.270 nan 0.000 0.465 185 T N 1.534 116.094 114.554 0.011 0.000 2.944 185 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 185 T C -0.306 174.398 174.700 0.007 0.000 1.010 185 T CA -0.405 61.700 62.100 0.009 0.000 1.025 185 T CB 1.008 69.882 68.868 0.010 0.000 1.079 185 T HN 0.671 nan 8.240 nan 0.000 0.516 186 S N 4.267 119.970 115.700 0.006 0.000 3.170 186 S HA 0.230 4.700 4.470 -0.000 0.000 0.257 186 S C 1.028 175.631 174.600 0.005 0.000 1.284 186 S CA -0.875 57.327 58.200 0.005 0.000 0.973 186 S CB -0.572 62.630 63.200 0.003 0.000 1.330 186 S HN 0.739 nan 8.310 nan 0.000 0.493 187 N N 3.240 121.943 118.700 0.006 0.000 2.094 187 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 187 N C 0.968 176.481 175.510 0.005 0.000 1.083 187 N CA 1.192 54.245 53.050 0.006 0.000 0.931 187 N CB -0.531 37.961 38.487 0.007 0.000 1.056 187 N HN 1.230 nan 8.380 nan 0.000 0.454 188 V N -0.338 119.578 119.914 0.005 0.000 5.937 188 V HA 0.033 4.153 4.120 -0.000 0.000 0.851 188 V C -2.388 173.709 176.094 0.004 0.000 2.383 188 V CA 0.207 62.510 62.300 0.004 0.000 4.442 188 V CB -1.338 30.487 31.823 0.004 0.000 0.113 188 V HN 0.814 nan 8.190 nan 0.000 0.630 189 D N -0.513 119.889 120.400 0.004 0.000 2.732 189 D HA 0.414 5.053 4.640 -0.000 0.000 0.229 189 D C 0.377 176.680 176.300 0.005 0.000 1.152 189 D CA -0.702 53.301 54.000 0.004 0.000 0.854 189 D CB 1.839 42.642 40.800 0.005 0.000 1.590 189 D HN -0.049 nan 8.370 nan 0.000 0.468 190 K N 0.825 121.228 120.400 0.004 0.000 2.703 190 K HA -0.140 4.180 4.320 -0.000 0.000 0.198 190 K C -0.400 176.204 176.600 0.005 0.000 1.017 190 K CA 0.311 56.601 56.287 0.004 0.000 0.961 190 K CB -1.511 30.991 32.500 0.004 0.000 0.793 190 K HN 0.650 nan 8.250 nan 0.000 0.489 191 E N -0.437 119.766 120.200 0.006 0.000 3.513 191 E HA -0.239 4.111 4.350 -0.000 0.000 0.295 191 E C 0.141 176.745 176.600 0.008 0.000 0.838 191 E CA 0.763 57.168 56.400 0.007 0.000 0.995 191 E CB 0.239 29.944 29.700 0.008 0.000 0.968 191 E HN 0.241 nan 8.360 nan 0.000 0.532 192 E N 1.306 121.511 120.200 0.009 0.000 2.476 192 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 192 E C -0.327 176.280 176.600 0.012 0.000 1.064 192 E CA 0.200 56.606 56.400 0.010 0.000 0.866 192 E CB 0.404 30.110 29.700 0.011 0.000 0.952 192 E HN 0.505 nan 8.360 nan 0.000 0.492 193 E N -0.867 119.341 120.200 0.013 0.000 2.450 193 E HA 0.817 5.167 4.350 -0.000 0.000 0.248 193 E C -0.748 175.860 176.600 0.013 0.000 0.930 193 E CA -0.236 56.173 56.400 0.016 0.000 0.854 193 E CB 1.731 31.444 29.700 0.020 0.000 1.355 193 E HN 0.071 nan 8.360 nan 0.000 0.402 194 A N -1.234 121.595 122.820 0.016 0.000 3.929 194 A HA 0.559 4.879 4.320 -0.000 0.000 0.264 194 A C -0.823 176.771 177.584 0.016 0.000 0.988 194 A CA 0.197 52.241 52.037 0.012 0.000 0.553 194 A CB -0.085 18.918 19.000 0.005 0.000 1.716 194 A HN 0.618 nan 8.150 nan 0.000 0.835 195 V N -1.724 118.195 119.914 0.008 0.000 4.905 195 V HA 0.338 4.458 4.120 -0.000 0.000 0.134 195 V C -0.070 176.020 176.094 -0.006 0.000 1.269 195 V CA 1.946 64.252 62.300 0.009 0.000 1.048 195 V CB -0.235 31.597 31.823 0.016 0.000 1.229 195 V HN 2.143 nan 8.190 nan 0.000 0.644 196 T N 4.446 118.996 114.554 -0.007 0.000 0.545 196 T HA -0.158 4.192 4.350 -0.000 0.000 0.773 196 T C -0.593 174.094 174.700 -0.022 0.000 0.992 196 T CA 1.407 63.498 62.100 -0.015 0.000 4.074 196 T CB -1.032 67.825 68.868 -0.018 0.000 2.301 196 T HN 1.383 nan 8.240 nan 0.000 0.398 197 I N -0.754 119.803 120.570 -0.021 0.000 2.611 197 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 197 I C -0.311 175.793 176.117 -0.021 0.000 1.184 197 I CA -0.852 60.432 61.300 -0.027 0.000 1.054 197 I CB 2.248 40.232 38.000 -0.028 0.000 1.257 197 I HN 0.516 nan 8.210 nan 0.000 0.435 198 E N 6.929 127.116 120.200 -0.022 0.000 2.069 198 E HA 0.260 4.610 4.350 -0.000 0.000 0.254 198 E C -0.287 176.309 176.600 -0.006 0.000 1.088 198 E CA -0.417 55.975 56.400 -0.013 0.000 1.017 198 E CB 0.849 30.542 29.700 -0.012 0.000 1.226 198 E HN 0.521 nan 8.360 nan 0.000 0.458 199 M N 2.519 122.115 119.600 -0.007 0.000 2.080 199 M HA 0.254 4.734 4.480 -0.000 0.000 0.350 199 M C -0.501 175.800 176.300 0.002 0.000 1.173 199 M CA -0.168 55.132 55.300 -0.001 0.000 1.052 199 M CB 0.802 33.397 32.600 -0.008 0.000 1.577 199 M HN 0.084 nan 8.290 nan 0.000 0.455 200 N N 3.540 122.246 118.700 0.009 0.000 2.416 200 N HA 0.018 4.758 4.740 -0.000 0.000 0.177 200 N C -0.749 174.764 175.510 0.006 0.000 1.036 200 N CA 0.657 53.711 53.050 0.006 0.000 0.901 200 N CB 0.267 38.760 38.487 0.008 0.000 0.976 200 N HN 0.761 nan 8.380 nan 0.000 0.444 201 E N -0.638 119.568 120.200 0.010 0.000 2.354 201 E HA 0.360 4.710 4.350 -0.000 0.000 0.283 201 E C -3.098 173.507 176.600 0.008 0.000 0.938 201 E CA -1.964 54.441 56.400 0.008 0.000 0.777 201 E CB 1.537 31.243 29.700 0.011 0.000 1.222 201 E HN -0.179 nan 8.360 nan 0.000 0.423 202 P HA 0.007 nan 4.420 nan 0.000 0.262 202 P C -0.733 176.570 177.300 0.004 0.000 1.182 202 P CA -0.047 63.051 63.100 -0.003 0.000 0.761 202 P CB 0.499 32.194 31.700 -0.007 0.000 0.795 203 V N 3.502 123.418 119.914 0.004 0.000 2.962 203 V HA 0.554 4.674 4.120 -0.000 0.000 0.313 203 V C -0.263 175.834 176.094 0.004 0.000 1.099 203 V CA -0.587 61.723 62.300 0.016 0.000 0.971 203 V CB 2.149 33.996 31.823 0.041 0.000 1.028 203 V HN 0.459 nan 8.190 nan 0.000 0.430 204 Q N 2.726 122.527 119.800 0.002 0.000 2.526 204 Q HA 0.629 4.969 4.340 -0.000 0.000 0.238 204 Q C -2.142 173.829 176.000 -0.047 0.000 0.866 204 Q CA -0.351 55.442 55.803 -0.018 0.000 0.801 204 Q CB 1.656 30.379 28.738 -0.025 0.000 1.380 204 Q HN 0.746 nan 8.270 nan 0.000 0.446 205 L N 0.331 121.508 121.223 -0.078 0.000 2.230 205 L HA 0.764 5.104 4.340 -0.000 0.000 0.255 205 L C -0.197 176.426 176.870 -0.412 0.000 1.039 205 L CA -0.826 53.856 54.840 -0.264 0.000 0.846 205 L CB 1.998 43.846 42.059 -0.351 0.000 1.419 205 L HN 0.279 nan 8.230 nan 0.000 0.435 206 T N -0.067 114.113 114.554 -0.623 0.000 2.863 206 T HA 0.792 5.142 4.350 -0.000 0.000 0.285 206 T C -1.117 173.141 174.700 -0.736 0.000 1.009 206 T CA -0.259 61.556 62.100 -0.476 0.000 0.989 206 T CB 1.023 69.768 68.868 -0.204 0.000 1.004 206 T HN 0.203 nan 8.240 nan 0.000 0.455 207 F N 0.576 120.575 119.950 0.083 0.000 2.613 207 F HA 0.707 5.234 4.527 -0.000 0.000 0.314 207 F C 0.253 176.097 175.800 0.073 0.000 1.075 207 F CA -1.463 56.590 58.000 0.089 0.000 0.945 207 F CB 1.354 40.430 39.000 0.127 0.000 1.310 207 F HN 0.663 nan 8.300 nan 0.000 0.467 208 A N 1.865 124.852 122.820 0.278 0.000 2.409 208 A HA 0.482 4.802 4.320 -0.000 0.000 0.262 208 A C 0.618 178.265 177.584 0.106 0.000 1.113 208 A CA -0.266 51.881 52.037 0.183 0.000 0.790 208 A CB 0.205 19.358 19.000 0.256 0.000 1.046 208 A HN 0.968 nan 8.150 nan 0.000 0.496 209 L N 1.784 123.015 121.223 0.013 0.000 2.313 209 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 209 L C 2.633 179.359 176.870 -0.241 0.000 1.119 209 L CA 0.812 55.592 54.840 -0.100 0.000 0.809 209 L CB -0.265 41.733 42.059 -0.101 0.000 0.933 209 L HN 0.960 nan 8.230 nan 0.000 0.449 210 R N -0.559 119.797 120.500 -0.240 0.000 2.081 210 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 210 R C 2.130 177.940 176.300 -0.816 0.000 1.131 210 R CA 1.844 57.642 56.100 -0.503 0.000 0.960 210 R CB -0.219 29.839 30.300 -0.404 0.000 0.856 210 R HN 0.252 nan 8.270 nan 0.000 0.436 211 Y N 0.041 120.078 120.300 -0.438 0.000 2.395 211 Y HA -0.016 4.534 4.550 -0.000 0.000 0.293 211 Y C 1.983 177.248 175.900 -1.059 0.000 1.123 211 Y CA 0.689 58.492 58.100 -0.496 0.000 1.227 211 Y CB 0.077 38.373 38.460 -0.272 0.000 1.012 211 Y HN 0.036 nan 8.280 nan 0.000 0.552 212 L N -0.218 120.647 121.223 -0.596 0.000 2.141 212 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 212 L C 1.657 178.272 176.870 -0.426 0.000 1.094 212 L CA 0.892 55.434 54.840 -0.498 0.000 0.763 212 L CB -0.317 41.624 42.059 -0.196 0.000 0.908 212 L HN 0.243 nan 8.230 nan 0.000 0.437 213 N N -0.459 117.939 118.700 -0.504 0.000 2.309 213 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 213 N C 1.543 176.842 175.510 -0.351 0.000 1.018 213 N CA 1.084 53.865 53.050 -0.448 0.000 0.876 213 N CB -0.139 38.034 38.487 -0.523 0.000 0.972 213 N HN 0.171 nan 8.380 nan 0.000 0.434 214 F N -0.223 119.539 119.950 -0.314 0.000 2.325 214 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 214 F C 1.664 177.381 175.800 -0.138 0.000 1.090 214 F CA 0.234 58.103 58.000 -0.219 0.000 1.392 214 F CB -0.552 38.319 39.000 -0.216 0.000 1.053 214 F HN -0.040 nan 8.300 nan 0.000 0.521 215 F N 0.233 120.075 119.950 -0.179 0.000 2.293 215 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 215 F C 2.594 178.268 175.800 -0.209 0.000 1.089 215 F CA 1.260 58.971 58.000 -0.482 0.000 1.377 215 F CB -2.047 36.803 39.000 -0.251 0.000 1.051 215 F HN -0.028 nan 8.300 nan 0.000 0.511 216 T N -2.682 111.925 114.554 0.089 0.000 3.163 216 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 216 T C 1.497 176.163 174.700 -0.056 0.000 1.156 216 T CA 0.370 62.500 62.100 0.050 0.000 1.072 216 T CB -0.242 68.606 68.868 -0.033 0.000 0.937 216 T HN 0.021 nan 8.240 nan 0.000 0.528 217 K N 1.145 121.510 120.400 -0.058 0.000 2.525 217 K HA 0.296 4.616 4.320 -0.000 0.000 0.192 217 K C 1.495 178.037 176.600 -0.097 0.000 1.029 217 K CA 0.488 56.749 56.287 -0.044 0.000 1.029 217 K CB 0.024 32.538 32.500 0.024 0.000 0.814 217 K HN 0.520 nan 8.250 nan 0.000 0.503 218 A N 0.743 123.408 122.820 -0.258 0.000 2.577 218 A HA 0.113 4.433 4.320 -0.000 0.000 0.280 218 A C 1.486 178.769 177.584 -0.501 0.000 1.331 218 A CA -0.095 51.707 52.037 -0.392 0.000 0.935 218 A CB -0.132 18.573 19.000 -0.491 0.000 1.082 218 A HN 0.017 nan 8.150 nan 0.000 0.525 219 T N 1.525 115.928 114.554 -0.252 0.000 2.770 219 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 219 T C -0.481 174.211 174.700 -0.013 0.000 1.039 219 T CA 1.801 63.861 62.100 -0.066 0.000 1.142 219 T CB -0.769 68.102 68.868 0.006 0.000 0.868 219 T HN 0.365 nan 8.240 nan 0.000 0.435 220 P HA 0.042 nan 4.420 nan 0.000 0.223 220 P C 1.244 178.544 177.300 -0.000 0.000 1.144 220 P CA 0.738 63.833 63.100 -0.008 0.000 0.783 220 P CB -0.145 31.545 31.700 -0.017 0.000 0.771 221 L N -2.548 118.669 121.223 -0.010 0.000 2.270 221 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 221 L C 0.982 177.883 176.870 0.053 0.000 1.104 221 L CA 0.796 55.642 54.840 0.010 0.000 0.804 221 L CB 0.045 42.100 42.059 -0.008 0.000 0.937 221 L HN -0.069 nan 8.230 nan 0.000 0.450 222 S N -2.746 113.012 115.700 0.097 0.000 2.564 222 S HA 0.285 4.755 4.470 -0.000 0.000 0.274 222 S C 0.594 175.263 174.600 0.116 0.000 1.124 222 S CA -0.602 57.672 58.200 0.123 0.000 0.869 222 S CB 2.064 65.381 63.200 0.195 0.000 1.105 222 S HN -0.080 nan 8.310 nan 0.000 0.472 223 S N 1.059 116.805 115.700 0.077 0.000 2.414 223 S HA 0.098 4.568 4.470 -0.000 0.000 0.227 223 S C 0.740 175.381 174.600 0.068 0.000 1.022 223 S CA 1.082 59.319 58.200 0.062 0.000 0.958 223 S CB 0.050 63.272 63.200 0.037 0.000 0.797 223 S HN 0.905 nan 8.310 nan 0.000 0.493 224 T N -1.236 113.353 114.554 0.059 0.000 2.901 224 T HA 0.728 5.078 4.350 -0.000 0.000 0.293 224 T C -0.972 173.721 174.700 -0.013 0.000 1.084 224 T CA -0.769 61.347 62.100 0.026 0.000 1.008 224 T CB 1.931 70.795 68.868 -0.006 0.000 1.170 224 T HN -0.064 nan 8.240 nan 0.000 0.509 225 V N 1.619 121.470 119.914 -0.107 0.000 2.709 225 V HA 0.796 4.916 4.120 -0.000 0.000 0.308 225 V C -0.684 175.205 176.094 -0.342 0.000 1.062 225 V CA -0.405 61.699 62.300 -0.328 0.000 0.901 225 V CB 2.132 33.654 31.823 -0.501 0.000 1.003 225 V HN 1.377 nan 8.190 nan 0.000 0.425 226 T N 5.407 119.732 114.554 -0.381 0.000 2.797 226 T HA 0.772 5.122 4.350 -0.000 0.000 0.279 226 T C -0.745 173.714 174.700 -0.401 0.000 0.991 226 T CA -0.626 61.280 62.100 -0.324 0.000 0.979 226 T CB 1.134 69.858 68.868 -0.239 0.000 0.943 226 T HN 0.781 nan 8.240 nan 0.000 0.444 227 L N 1.483 122.479 121.223 -0.379 0.000 2.333 227 L HA 0.766 5.106 4.340 -0.000 0.000 0.280 227 L C -0.284 176.391 176.870 -0.325 0.000 1.004 227 L CA -0.999 53.604 54.840 -0.395 0.000 0.820 227 L CB 1.887 43.681 42.059 -0.442 0.000 1.247 227 L HN 0.621 nan 8.230 nan 0.000 0.416 228 S N 4.487 119.939 115.700 -0.414 0.000 2.478 228 S HA 0.877 5.347 4.470 -0.000 0.000 0.312 228 S C -0.401 173.909 174.600 -0.483 0.000 1.094 228 S CA -0.828 57.092 58.200 -0.466 0.000 1.081 228 S CB 1.510 64.278 63.200 -0.720 0.000 1.007 228 S HN 0.675 nan 8.310 nan 0.000 0.475 229 M N 0.950 120.434 119.600 -0.194 0.000 2.644 229 M HA 0.740 5.220 4.480 -0.000 0.000 0.304 229 M C -0.097 176.302 176.300 0.165 0.000 1.215 229 M CA -0.834 54.466 55.300 0.000 0.000 0.871 229 M CB 2.225 34.888 32.600 0.104 0.000 1.740 229 M HN 0.449 nan 8.290 nan 0.000 0.464 230 S N 1.029 116.877 115.700 0.246 0.000 2.686 230 S HA 0.603 5.073 4.470 -0.000 0.000 0.223 230 S C -0.203 174.488 174.600 0.153 0.000 0.885 230 S CA 0.071 58.402 58.200 0.218 0.000 1.115 230 S CB -0.168 63.206 63.200 0.291 0.000 1.459 230 S HN 1.441 nan 8.310 nan 0.000 0.444 231 A N 1.692 124.593 122.820 0.135 0.000 2.259 231 A HA -0.015 4.305 4.320 -0.000 0.000 0.332 231 A C 0.964 178.601 177.584 0.089 0.000 1.872 231 A CA 1.441 53.534 52.037 0.093 0.000 1.888 231 A CB -0.714 18.319 19.000 0.054 0.000 1.014 231 A HN 0.949 nan 8.150 nan 0.000 0.414 232 D N -2.503 117.943 120.400 0.075 0.000 2.603 232 D HA -0.205 4.435 4.640 -0.000 0.000 0.180 232 D C 0.175 176.532 176.300 0.095 0.000 0.972 232 D CA 2.063 56.103 54.000 0.067 0.000 1.022 232 D CB -1.657 39.173 40.800 0.050 0.000 1.079 232 D HN 2.029 nan 8.370 nan 0.000 0.455 233 V N -2.169 117.831 119.914 0.143 0.000 2.962 233 V HA 0.806 4.926 4.120 -0.000 0.000 0.313 233 V C -2.656 173.583 176.094 0.241 0.000 1.099 233 V CA -1.540 60.868 62.300 0.180 0.000 0.971 233 V CB 2.423 34.367 31.823 0.202 0.000 1.028 233 V HN -0.199 nan 8.190 nan 0.000 0.430 234 P HA 0.202 nan 4.420 nan 0.000 0.266 234 P C -0.429 176.998 177.300 0.213 0.000 1.195 234 P CA -0.014 63.246 63.100 0.266 0.000 0.768 234 P CB 0.680 32.529 31.700 0.249 0.000 0.838 235 L N 4.189 125.475 121.223 0.103 0.000 2.417 235 L HA 0.313 4.653 4.340 -0.000 0.000 0.268 235 L C -0.740 175.990 176.870 -0.234 0.000 1.158 235 L CA -0.122 54.621 54.840 -0.162 0.000 0.819 235 L CB 0.846 42.551 42.059 -0.590 0.000 1.112 235 L HN 0.116 nan 8.230 nan 0.000 0.458 236 V N 5.274 124.942 119.914 -0.410 0.000 2.350 236 V HA 0.380 4.500 4.120 -0.000 0.000 0.285 236 V C -0.278 175.526 176.094 -0.483 0.000 1.014 236 V CA -0.705 61.266 62.300 -0.548 0.000 0.831 236 V CB 1.234 32.639 31.823 -0.697 0.000 1.000 236 V HN 0.604 nan 8.190 nan 0.000 0.433 237 V N 4.239 123.910 119.914 -0.405 0.000 2.432 237 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 237 V C 0.096 175.989 176.094 -0.336 0.000 1.043 237 V CA -0.352 61.740 62.300 -0.348 0.000 0.925 237 V CB 1.408 33.150 31.823 -0.134 0.000 0.985 237 V HN 0.991 nan 8.190 nan 0.000 0.466 238 E N 3.831 123.767 120.200 -0.440 0.000 2.210 238 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 238 E C -1.919 174.449 176.600 -0.387 0.000 0.883 238 E CA -0.712 55.501 56.400 -0.312 0.000 0.761 238 E CB 1.660 31.198 29.700 -0.270 0.000 1.156 238 E HN 0.662 nan 8.360 nan 0.000 0.412 239 Y N 3.519 123.799 120.300 -0.033 0.000 2.686 239 Y HA 0.255 4.805 4.550 -0.000 0.000 0.331 239 Y C -0.166 175.737 175.900 0.005 0.000 0.996 239 Y CA -1.001 57.102 58.100 0.005 0.000 1.293 239 Y CB 1.169 39.663 38.460 0.056 0.000 1.092 239 Y HN 0.215 nan 8.280 nan 0.000 0.524 240 K N 4.526 124.993 120.400 0.112 0.000 2.395 240 K HA 0.160 4.480 4.320 -0.000 0.000 0.283 240 K C -0.238 176.411 176.600 0.081 0.000 1.068 240 K CA 0.195 56.538 56.287 0.093 0.000 1.039 240 K CB 0.716 33.239 32.500 0.038 0.000 0.924 240 K HN 0.662 nan 8.250 nan 0.000 0.468 241 I N 3.182 123.789 120.570 0.062 0.000 2.389 241 I HA -0.005 4.165 4.170 -0.000 0.000 0.295 241 I C 0.843 176.966 176.117 0.010 0.000 1.117 241 I CA -0.217 61.097 61.300 0.024 0.000 1.317 241 I CB 0.320 38.314 38.000 -0.010 0.000 1.431 241 I HN 0.525 nan 8.210 nan 0.000 0.521 242 A N 4.675 127.501 122.820 0.010 0.000 2.567 242 A HA -0.000 4.320 4.320 -0.000 0.000 0.240 242 A C 0.951 178.527 177.584 -0.014 0.000 1.053 242 A CA 0.406 52.444 52.037 0.002 0.000 0.755 242 A CB -0.218 18.785 19.000 0.003 0.000 0.978 242 A HN 0.951 nan 8.150 nan 0.000 0.507 243 D N 0.453 120.845 120.400 -0.013 0.000 3.041 243 D HA -0.159 4.481 4.640 -0.000 0.000 0.220 243 D C 0.531 176.804 176.300 -0.045 0.000 1.157 243 D CA 1.835 55.821 54.000 -0.022 0.000 0.876 243 D CB -0.518 40.269 40.800 -0.023 0.000 1.107 243 D HN 0.451 nan 8.370 nan 0.000 0.422 244 M N -2.432 117.141 119.600 -0.045 0.000 1.905 244 M HA 0.401 4.880 4.480 -0.000 0.000 0.222 244 M C 1.241 177.514 176.300 -0.045 0.000 1.280 244 M CA 1.510 56.761 55.300 -0.082 0.000 0.985 244 M CB 0.741 33.268 32.600 -0.122 0.000 1.689 244 M HN 0.227 nan 8.290 nan 0.000 0.600 245 G N 0.002 108.795 108.800 -0.012 0.000 2.564 245 G HA2 0.274 4.234 3.960 -0.000 0.000 0.139 245 G HA3 0.274 4.234 3.960 -0.000 0.000 0.139 245 G C -1.433 173.514 174.900 0.078 0.000 1.147 245 G CA -0.144 44.970 45.100 0.023 0.000 1.031 245 G HN 0.567 nan 8.290 nan 0.000 0.482 246 H N -1.350 117.696 119.070 -0.041 0.000 3.042 246 H HA 0.685 5.241 4.556 -0.000 0.000 0.346 246 H C -2.258 173.022 175.328 -0.079 0.000 1.294 246 H CA -0.886 55.133 56.048 -0.048 0.000 1.141 246 H CB 1.693 31.419 29.762 -0.060 0.000 1.872 246 H HN 0.966 nan 8.280 nan 0.000 0.541 247 L N 2.209 123.405 121.223 -0.044 0.000 2.366 247 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 247 L C -0.419 176.321 176.870 -0.216 0.000 1.010 247 L CA -0.264 54.460 54.840 -0.193 0.000 0.879 247 L CB 0.812 42.787 42.059 -0.141 0.000 1.228 247 L HN 0.585 nan 8.230 nan 0.000 0.439 248 K N 3.514 123.766 120.400 -0.247 0.000 2.174 248 K HA 0.394 4.714 4.320 -0.000 0.000 0.275 248 K C -1.475 174.747 176.600 -0.630 0.000 1.015 248 K CA -0.424 55.661 56.287 -0.336 0.000 0.933 248 K CB 1.098 33.475 32.500 -0.204 0.000 1.025 248 K HN 0.377 nan 8.250 nan 0.000 0.463 249 Y N 2.439 122.464 120.300 -0.459 0.000 2.526 249 Y HA 0.215 4.765 4.550 -0.000 0.000 0.328 249 Y C -0.942 174.576 175.900 -0.638 0.000 0.995 249 Y CA -0.784 56.913 58.100 -0.670 0.000 1.304 249 Y CB 0.541 38.282 38.460 -1.198 0.000 1.096 249 Y HN 0.451 nan 8.280 nan 0.000 0.499 250 Y N 3.484 123.714 120.300 -0.118 0.000 2.309 250 Y HA 0.459 5.009 4.550 -0.000 0.000 0.327 250 Y C -0.251 175.702 175.900 0.087 0.000 1.172 250 Y CA -0.478 57.604 58.100 -0.031 0.000 1.280 250 Y CB 0.957 39.415 38.460 -0.003 0.000 1.234 250 Y HN 0.431 nan 8.280 nan 0.000 0.512 251 L N 2.739 124.112 121.223 0.250 0.000 2.516 251 L HA 0.746 5.086 4.340 -0.000 0.000 0.267 251 L C -0.806 176.213 176.870 0.249 0.000 0.957 251 L CA -0.788 54.218 54.840 0.277 0.000 0.860 251 L CB 1.332 43.622 42.059 0.384 0.000 1.265 251 L HN 0.668 nan 8.230 nan 0.000 0.403 252 A N 6.081 129.031 122.820 0.217 0.000 2.425 252 A HA 0.713 5.033 4.320 -0.000 0.000 0.249 252 A C -2.390 175.387 177.584 0.321 0.000 1.084 252 A CA -0.935 51.239 52.037 0.228 0.000 0.781 252 A CB -0.580 18.497 19.000 0.128 0.000 1.019 252 A HN 0.617 nan 8.150 nan 0.000 0.490 253 P HA 0.200 nan 4.420 nan 0.000 0.271 253 P C 0.223 177.533 177.300 0.017 0.000 1.233 253 P CA -0.298 62.851 63.100 0.082 0.000 0.789 253 P CB 0.563 32.241 31.700 -0.037 0.000 0.951 254 K N 0.561 120.912 120.400 -0.081 0.000 2.976 254 K HA 0.252 4.571 4.320 -0.000 0.000 0.335 254 K C 0.785 177.367 176.600 -0.030 0.000 0.990 254 K CA -0.448 55.821 56.287 -0.030 0.000 1.231 254 K CB -0.449 32.028 32.500 -0.039 0.000 1.331 254 K HN 0.206 nan 8.250 nan 0.000 0.556 255 I N 0.000 120.556 120.570 -0.023 0.000 2.984 255 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 255 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 255 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494