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 1ovg_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGVGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTHE QTTAAERQTT FNDMIKIALE SVLLGDK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.666 177.584 0.137 0.000 1.274 1 A CA 0.000 52.145 52.037 0.179 0.000 0.836 1 A CB 0.000 19.087 19.000 0.145 0.000 0.831 2 T N -1.460 113.236 114.554 0.237 0.000 2.927 2 T HA 0.744 5.095 4.350 0.000 0.000 0.286 2 T C -2.201 172.557 174.700 0.095 0.000 1.040 2 T CA -1.606 60.593 62.100 0.165 0.000 1.010 2 T CB 1.293 70.316 68.868 0.258 0.000 1.177 2 T HN 0.206 nan 8.240 nan 0.000 0.546 3 P HA -0.070 nan 4.420 nan 0.000 0.216 3 P C 0.442 177.565 177.300 -0.295 0.000 1.150 3 P CA 1.397 64.416 63.100 -0.135 0.000 0.843 3 P CB -0.061 31.551 31.700 -0.145 0.000 0.787 4 H N -2.887 116.187 119.070 0.006 0.000 2.784 4 H HA 0.384 4.940 4.556 0.000 0.000 0.273 4 H C 0.171 175.586 175.328 0.145 0.000 1.112 4 H CA -0.151 55.916 56.048 0.033 0.000 1.162 4 H CB 0.133 29.806 29.762 -0.149 0.000 1.586 4 H HN 0.080 nan 8.280 nan 0.000 0.548 5 I N 0.867 121.566 120.570 0.215 0.000 2.497 5 I HA 0.103 4.273 4.170 0.000 0.000 0.284 5 I C -0.484 175.750 176.117 0.195 0.000 1.060 5 I CA -0.416 60.993 61.300 0.182 0.000 1.071 5 I CB 1.993 40.038 38.000 0.075 0.000 1.216 5 I HN 0.193 nan 8.210 nan 0.000 0.442 6 N N 5.988 124.770 118.700 0.137 0.000 2.807 6 N HA 0.573 5.313 4.740 0.000 0.000 0.259 6 N C -0.622 174.975 175.510 0.145 0.000 1.149 6 N CA 0.037 53.164 53.050 0.128 0.000 1.042 6 N CB 0.451 38.978 38.487 0.068 0.000 1.367 6 N HN 0.786 nan 8.380 nan 0.000 0.516 7 A N 1.893 124.882 122.820 0.282 0.000 2.581 7 A HA 0.578 4.898 4.320 0.000 0.000 0.290 7 A C -1.458 176.454 177.584 0.547 0.000 1.119 7 A CA -0.669 51.565 52.037 0.329 0.000 0.670 7 A CB 1.564 20.713 19.000 0.248 0.000 1.280 7 A HN 0.485 nan 8.150 nan 0.000 0.425 8 E N -0.434 120.037 120.200 0.452 0.000 2.299 8 E HA 0.610 4.960 4.350 0.000 0.000 0.265 8 E C -0.408 176.368 176.600 0.293 0.000 0.911 8 E CA -0.916 55.640 56.400 0.260 0.000 0.789 8 E CB 1.476 31.246 29.700 0.117 0.000 1.246 8 E HN 0.717 nan 8.360 nan 0.000 0.427 9 M N 1.797 121.409 119.600 0.021 0.000 2.255 9 M HA 0.233 4.714 4.480 0.000 0.000 0.356 9 M C 0.958 177.352 176.300 0.156 0.000 1.338 9 M CA 1.978 57.315 55.300 0.061 0.000 0.962 9 M CB -0.436 32.132 32.600 -0.052 0.000 1.877 9 M HN 0.643 nan 8.290 nan 0.000 0.463 10 G N 3.126 112.058 108.800 0.221 0.000 2.232 10 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 10 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 10 G C 0.638 175.623 174.900 0.142 0.000 0.996 10 G CA 0.304 45.496 45.100 0.154 0.000 0.626 10 G HN 0.681 nan 8.290 nan 0.000 0.509 11 D N -0.041 120.467 120.400 0.181 0.000 2.269 11 D HA 0.216 4.856 4.640 0.000 0.000 0.208 11 D C 0.739 176.908 176.300 -0.218 0.000 0.963 11 D CA 0.761 54.745 54.000 -0.026 0.000 0.864 11 D CB -0.015 40.748 40.800 -0.061 0.000 0.936 11 D HN 0.429 nan 8.370 nan 0.000 0.505 12 F N -0.212 119.797 119.950 0.098 0.000 2.507 12 F HA 0.599 5.126 4.527 0.000 0.000 0.327 12 F C 0.758 176.601 175.800 0.072 0.000 1.068 12 F CA -1.422 56.607 58.000 0.049 0.000 0.965 12 F CB 1.136 40.139 39.000 0.006 0.000 1.192 12 F HN -0.269 nan 8.300 nan 0.000 0.476 13 A N 0.748 123.719 122.820 0.253 0.000 2.280 13 A HA 0.204 4.524 4.320 0.000 0.000 0.268 13 A C 0.971 178.655 177.584 0.167 0.000 1.111 13 A CA -0.012 52.125 52.037 0.167 0.000 0.814 13 A CB 0.001 19.078 19.000 0.128 0.000 1.093 13 A HN 0.828 nan 8.150 nan 0.000 0.498 14 D N -0.943 119.528 120.400 0.119 0.000 2.363 14 D HA -0.012 4.628 4.640 0.000 0.000 0.226 14 D C 0.345 176.692 176.300 0.079 0.000 1.020 14 D CA 1.031 55.090 54.000 0.099 0.000 0.892 14 D CB -0.619 40.228 40.800 0.078 0.000 0.900 14 D HN 0.483 nan 8.370 nan 0.000 0.531 15 V N -1.946 118.016 119.914 0.080 0.000 2.577 15 V HA 0.654 4.774 4.120 0.000 0.000 0.303 15 V C -0.671 175.463 176.094 0.067 0.000 1.042 15 V CA -1.049 61.285 62.300 0.058 0.000 0.872 15 V CB 2.004 33.851 31.823 0.040 0.000 0.998 15 V HN -0.138 nan 8.190 nan 0.000 0.423 16 V N 5.652 125.595 119.914 0.049 0.000 2.483 16 V HA 0.510 4.630 4.120 0.000 0.000 0.297 16 V C -0.393 175.719 176.094 0.031 0.000 1.027 16 V CA -0.494 61.839 62.300 0.056 0.000 0.855 16 V CB 1.564 33.407 31.823 0.034 0.000 0.995 16 V HN 0.812 nan 8.190 nan 0.000 0.424 17 L N 5.852 127.090 121.223 0.025 0.000 2.326 17 L HA 0.571 4.912 4.340 0.000 0.000 0.278 17 L C 0.031 176.916 176.870 0.025 0.000 1.092 17 L CA 0.505 55.345 54.840 -0.001 0.000 0.810 17 L CB 1.036 43.068 42.059 -0.046 0.000 1.153 17 L HN 0.561 nan 8.230 nan 0.000 0.439 18 M N 6.298 125.920 119.600 0.037 0.000 2.106 18 M HA 0.398 4.878 4.480 0.000 0.000 0.288 18 M C -2.605 173.708 176.300 0.022 0.000 0.941 18 M CA -1.425 53.910 55.300 0.059 0.000 0.934 18 M CB 2.436 35.135 32.600 0.165 0.000 1.551 18 M HN 0.277 nan 8.290 nan 0.000 0.437 19 P HA 0.291 nan 4.420 nan 0.000 0.285 19 P C 0.291 177.253 177.300 -0.563 0.000 1.269 19 P CA -0.285 62.725 63.100 -0.150 0.000 0.844 19 P CB 1.596 33.315 31.700 0.031 0.000 1.094 20 G N 0.565 109.066 108.800 -0.498 0.000 2.421 20 G HA2 -0.124 3.837 3.960 0.000 0.000 0.217 20 G HA3 -0.124 3.837 3.960 0.000 0.000 0.217 20 G C 0.287 175.024 174.900 -0.271 0.000 1.143 20 G CA 0.537 45.291 45.100 -0.576 0.000 0.784 20 G HN 0.573 nan 8.290 nan 0.000 0.541 21 D N -0.215 120.105 120.400 -0.134 0.000 2.313 21 D HA 0.351 4.991 4.640 0.000 0.000 0.239 21 D C -1.452 174.818 176.300 -0.049 0.000 1.142 21 D CA -2.420 51.540 54.000 -0.067 0.000 0.847 21 D CB 1.883 42.666 40.800 -0.029 0.000 1.082 21 D HN -0.089 nan 8.370 nan 0.000 0.480 22 P HA -0.122 nan 4.420 nan 0.000 0.216 22 P C 1.430 178.768 177.300 0.063 0.000 1.150 22 P CA 0.977 64.070 63.100 -0.012 0.000 0.843 22 P CB 0.189 31.872 31.700 -0.028 0.000 0.787 23 L N -1.583 119.663 121.223 0.038 0.000 2.141 23 L HA -0.107 4.233 4.340 0.000 0.000 0.209 23 L C 2.508 179.416 176.870 0.064 0.000 1.094 23 L CA 1.106 55.977 54.840 0.051 0.000 0.763 23 L CB -0.556 41.505 42.059 0.003 0.000 0.908 23 L HN -0.091 nan 8.230 nan 0.000 0.437 24 R N 0.235 120.762 120.500 0.045 0.000 2.148 24 R HA 0.025 4.365 4.340 0.000 0.000 0.223 24 R C 2.284 178.720 176.300 0.226 0.000 1.088 24 R CA 1.154 57.305 56.100 0.084 0.000 0.985 24 R CB -0.586 29.771 30.300 0.095 0.000 0.880 24 R HN 0.313 nan 8.270 nan 0.000 0.451 25 A N 1.290 124.220 122.820 0.183 0.000 1.898 25 A HA -0.176 4.144 4.320 0.000 0.000 0.216 25 A C 2.194 179.910 177.584 0.221 0.000 1.181 25 A CA 1.546 53.718 52.037 0.224 0.000 0.620 25 A CB -0.344 18.788 19.000 0.219 0.000 0.819 25 A HN 0.228 nan 8.150 nan 0.000 0.442 26 K N -1.626 118.908 120.400 0.224 0.000 2.057 26 K HA -0.216 4.104 4.320 0.000 0.000 0.207 26 K C 1.943 178.452 176.600 -0.152 0.000 1.049 26 K CA 1.818 58.056 56.287 -0.082 0.000 0.931 26 K CB -0.400 32.164 32.500 0.106 0.000 0.714 26 K HN 0.567 nan 8.250 nan 0.000 0.440 27 Y N 1.291 121.548 120.300 -0.071 0.000 2.181 27 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 27 Y C 1.741 177.672 175.900 0.052 0.000 1.146 27 Y CA 1.694 59.770 58.100 -0.041 0.000 1.164 27 Y CB -0.109 38.316 38.460 -0.058 0.000 0.982 27 Y HN 0.012 nan 8.280 nan 0.000 0.515 28 I N 0.384 121.027 120.570 0.123 0.000 2.179 28 I HA -0.346 3.824 4.170 0.000 0.000 0.242 28 I C 2.739 178.878 176.117 0.036 0.000 1.088 28 I CA 1.249 62.640 61.300 0.152 0.000 1.357 28 I CB -0.860 37.244 38.000 0.174 0.000 1.051 28 I HN 0.384 nan 8.210 nan 0.000 0.409 29 A N 0.785 123.537 122.820 -0.113 0.000 1.865 29 A HA -0.241 4.079 4.320 0.000 0.000 0.217 29 A C 2.196 179.651 177.584 -0.215 0.000 1.191 29 A CA 1.897 53.813 52.037 -0.201 0.000 0.623 29 A CB -0.699 17.958 19.000 -0.573 0.000 0.826 29 A HN 0.484 nan 8.150 nan 0.000 0.444 30 E N -1.074 118.939 120.200 -0.312 0.000 2.204 30 E HA -0.093 4.258 4.350 0.000 0.000 0.194 30 E C 1.800 178.246 176.600 -0.257 0.000 0.989 30 E CA 1.431 57.674 56.400 -0.261 0.000 0.824 30 E CB -0.199 29.349 29.700 -0.254 0.000 0.756 30 E HN 0.623 nan 8.360 nan 0.000 0.477 31 T N -0.285 114.065 114.554 -0.341 0.000 3.010 31 T HA 0.051 4.401 4.350 0.000 0.000 0.252 31 T C 1.106 175.531 174.700 -0.459 0.000 1.047 31 T CA 0.571 62.384 62.100 -0.480 0.000 1.140 31 T CB 0.032 68.387 68.868 -0.856 0.000 0.885 31 T HN 0.073 nan 8.240 nan 0.000 0.464 32 F N 0.405 120.280 119.950 -0.125 0.000 2.712 32 F HA 0.469 4.996 4.527 0.000 0.000 0.297 32 F C 0.533 176.398 175.800 0.109 0.000 1.114 32 F CA -0.293 57.724 58.000 0.029 0.000 1.305 32 F CB 0.282 39.300 39.000 0.031 0.000 1.086 32 F HN -0.058 nan 8.300 nan 0.000 0.599 33 L N 0.735 122.072 121.223 0.189 0.000 2.322 33 L HA 0.407 4.747 4.340 0.000 0.000 0.279 33 L C -0.164 176.738 176.870 0.052 0.000 1.036 33 L CA -0.704 54.223 54.840 0.145 0.000 0.807 33 L CB 1.549 43.673 42.059 0.109 0.000 1.226 33 L HN -0.036 nan 8.230 nan 0.000 0.433 34 E N 0.661 120.891 120.200 0.050 0.000 2.248 34 E HA 0.188 4.538 4.350 0.000 0.000 0.272 34 E C -0.864 175.745 176.600 0.014 0.000 1.008 34 E CA -0.647 55.760 56.400 0.010 0.000 0.856 34 E CB 0.902 30.601 29.700 -0.001 0.000 1.120 34 E HN 0.547 nan 8.360 nan 0.000 0.397 35 D N 0.193 120.593 120.400 0.001 0.000 2.708 35 D HA -0.203 4.437 4.640 0.000 0.000 0.236 35 D C -0.714 175.596 176.300 0.017 0.000 1.146 35 D CA 0.846 54.849 54.000 0.006 0.000 0.662 35 D CB -1.174 39.632 40.800 0.011 0.000 1.059 35 D HN 0.514 nan 8.370 nan 0.000 0.428 36 A N 0.718 123.542 122.820 0.007 0.000 2.520 36 A HA 0.417 4.737 4.320 0.000 0.000 0.245 36 A C 0.673 178.296 177.584 0.066 0.000 1.072 36 A CA 0.293 52.344 52.037 0.023 0.000 0.761 36 A CB 0.486 19.451 19.000 -0.060 0.000 1.004 36 A HN 0.334 nan 8.150 nan 0.000 0.499 37 R N 2.038 122.615 120.500 0.127 0.000 2.538 37 R HA 0.282 4.622 4.340 0.000 0.000 0.292 37 R C -0.659 175.744 176.300 0.173 0.000 1.008 37 R CA -0.432 55.740 56.100 0.121 0.000 0.896 37 R CB 1.175 31.496 30.300 0.034 0.000 1.187 37 R HN 0.901 nan 8.270 nan 0.000 0.440 38 E N 3.500 123.806 120.200 0.176 0.000 2.351 38 E HA 0.040 4.390 4.350 0.000 0.000 0.266 38 E C 0.541 177.013 176.600 -0.213 0.000 1.031 38 E CA -0.124 56.212 56.400 -0.107 0.000 0.911 38 E CB 0.966 30.624 29.700 -0.069 0.000 0.986 38 E HN 0.544 nan 8.360 nan 0.000 0.446 39 V N 1.247 120.942 119.914 -0.365 0.000 3.621 39 V HA 0.308 4.428 4.120 0.000 0.000 0.263 39 V C 0.248 176.177 176.094 -0.276 0.000 1.272 39 V CA 0.067 62.150 62.300 -0.363 0.000 1.080 39 V CB -0.062 31.357 31.823 -0.673 0.000 0.816 39 V HN 0.554 nan 8.190 nan 0.000 0.451 40 N N 0.981 119.516 118.700 -0.275 0.000 2.484 40 N HA 0.435 5.175 4.740 0.000 0.000 0.269 40 N C -0.530 174.877 175.510 -0.171 0.000 1.237 40 N CA 0.164 53.127 53.050 -0.145 0.000 0.838 40 N CB 1.908 40.375 38.487 -0.033 0.000 1.593 40 N HN 0.201 nan 8.380 nan 0.000 0.485 41 N N 0.202 118.851 118.700 -0.085 0.000 1.986 41 N HA 0.106 4.846 4.740 0.000 0.000 0.227 41 N C -1.203 174.299 175.510 -0.013 0.000 1.387 41 N CA -0.141 52.868 53.050 -0.068 0.000 0.810 41 N CB 0.228 38.681 38.487 -0.057 0.000 1.140 41 N HN 0.189 nan 8.380 nan 0.000 0.504 42 V N 2.335 122.261 119.914 0.020 0.000 2.644 42 V HA 0.001 4.122 4.120 0.000 0.000 0.305 42 V C 1.105 177.249 176.094 0.083 0.000 1.053 42 V CA 0.357 62.692 62.300 0.059 0.000 1.186 42 V CB -0.379 31.501 31.823 0.095 0.000 0.895 42 V HN 0.483 nan 8.190 nan 0.000 0.490 43 R N 2.729 123.273 120.500 0.074 0.000 3.946 43 R HA -0.242 4.098 4.340 0.000 0.000 0.329 43 R C 1.312 177.646 176.300 0.056 0.000 1.209 43 R CA 0.774 56.926 56.100 0.086 0.000 0.909 43 R CB -1.806 28.590 30.300 0.160 0.000 1.355 43 R HN 1.574 nan 8.270 nan 0.000 0.539 44 G N -0.236 108.579 108.800 0.025 0.000 2.155 44 G HA2 -0.362 3.598 3.960 0.000 0.000 0.257 44 G HA3 -0.362 3.598 3.960 0.000 0.000 0.257 44 G C 0.115 174.997 174.900 -0.030 0.000 0.983 44 G CA 0.435 45.535 45.100 0.000 0.000 0.676 44 G HN 0.247 nan 8.290 nan 0.000 0.528 45 M N 2.004 121.573 119.600 -0.051 0.000 3.237 45 M HA 0.509 4.990 4.480 0.000 0.000 0.266 45 M C 0.803 176.995 176.300 -0.180 0.000 1.456 45 M CA -0.805 54.401 55.300 -0.157 0.000 1.593 45 M CB -0.573 31.840 32.600 -0.312 0.000 1.129 45 M HN 0.185 nan 8.290 nan 0.000 0.547 46 L N 2.553 123.687 121.223 -0.148 0.000 2.578 46 L HA 0.263 4.603 4.340 0.000 0.000 0.279 46 L C 0.908 177.579 176.870 -0.331 0.000 1.227 46 L CA 0.004 54.691 54.840 -0.255 0.000 0.900 46 L CB -0.277 41.722 42.059 -0.100 0.000 1.144 46 L HN 0.731 nan 8.230 nan 0.000 0.496 47 G N 3.060 111.517 108.800 -0.572 0.000 2.591 47 G HA2 0.707 4.668 3.960 0.000 0.000 0.306 47 G HA3 0.707 4.668 3.960 0.000 0.000 0.306 47 G C -1.423 173.034 174.900 -0.738 0.000 1.334 47 G CA -0.346 44.534 45.100 -0.366 0.000 0.981 47 G HN 0.308 nan 8.290 nan 0.000 0.491 48 F N -0.148 119.783 119.950 -0.031 0.000 2.603 48 F HA 0.735 5.263 4.527 0.000 0.000 0.317 48 F C 0.253 176.002 175.800 -0.086 0.000 1.066 48 F CA -0.762 57.195 58.000 -0.073 0.000 0.941 48 F CB 3.075 42.060 39.000 -0.025 0.000 1.291 48 F HN 0.337 nan 8.300 nan 0.000 0.472 49 T N 0.751 115.357 114.554 0.087 0.000 2.921 49 T HA 0.742 5.092 4.350 0.000 0.000 0.297 49 T C -0.248 174.487 174.700 0.059 0.000 1.013 49 T CA -0.787 61.330 62.100 0.027 0.000 0.990 49 T CB 1.731 70.541 68.868 -0.097 0.000 1.023 49 T HN 1.000 nan 8.240 nan 0.000 0.447 50 G N 0.797 109.640 108.800 0.071 0.000 2.753 50 G HA2 0.695 4.655 3.960 0.000 0.000 0.303 50 G HA3 0.695 4.655 3.960 0.000 0.000 0.303 50 G C -1.301 173.647 174.900 0.080 0.000 1.242 50 G CA -0.439 44.701 45.100 0.066 0.000 0.810 50 G HN 0.730 nan 8.290 nan 0.000 0.515 51 T N -1.197 113.409 114.554 0.086 0.000 2.893 51 T HA 0.621 4.971 4.350 0.000 0.000 0.291 51 T C -2.091 172.706 174.700 0.160 0.000 1.028 51 T CA -0.448 61.714 62.100 0.104 0.000 0.995 51 T CB 1.439 70.344 68.868 0.060 0.000 1.051 51 T HN 0.708 nan 8.240 nan 0.000 0.470 52 Y N 3.730 124.051 120.300 0.037 0.000 2.349 52 Y HA 0.426 4.976 4.550 0.000 0.000 0.324 52 Y C 0.362 176.283 175.900 0.035 0.000 1.005 52 Y CA -0.666 57.461 58.100 0.045 0.000 1.240 52 Y CB 0.626 39.120 38.460 0.058 0.000 1.117 52 Y HN 0.905 nan 8.280 nan 0.000 0.463 53 K N 4.753 124.953 120.400 -0.334 0.000 3.096 53 K HA -0.248 4.072 4.320 0.000 0.000 0.266 53 K C 0.935 177.492 176.600 -0.072 0.000 1.043 53 K CA 0.987 57.122 56.287 -0.254 0.000 0.758 53 K CB -1.621 30.675 32.500 -0.341 0.000 1.260 53 K HN 1.341 nan 8.250 nan 0.000 0.481 54 G N -0.126 108.656 108.800 -0.030 0.000 2.253 54 G HA2 -0.342 3.618 3.960 0.000 0.000 0.251 54 G HA3 -0.342 3.618 3.960 0.000 0.000 0.251 54 G C 0.056 174.980 174.900 0.040 0.000 0.998 54 G CA 0.373 45.476 45.100 0.006 0.000 0.621 54 G HN 0.290 nan 8.290 nan 0.000 0.524 55 R N 1.169 121.713 120.500 0.075 0.000 2.221 55 R HA 0.320 4.660 4.340 0.000 0.000 0.327 55 R C 0.524 176.889 176.300 0.108 0.000 1.033 55 R CA -0.520 55.637 56.100 0.096 0.000 0.887 55 R CB 0.873 31.247 30.300 0.125 0.000 1.057 55 R HN 0.361 nan 8.270 nan 0.000 0.455 56 K N 4.357 124.807 120.400 0.083 0.000 2.451 56 K HA 0.078 4.398 4.320 0.000 0.000 0.280 56 K C -0.471 176.183 176.600 0.091 0.000 1.020 56 K CA 0.303 56.639 56.287 0.081 0.000 1.008 56 K CB 0.457 32.998 32.500 0.069 0.000 0.917 56 K HN 0.369 nan 8.250 nan 0.000 0.478 57 I N 2.038 122.665 120.570 0.096 0.000 2.802 57 I HA 0.185 4.355 4.170 0.000 0.000 0.298 57 I C -0.602 175.576 176.117 0.102 0.000 1.176 57 I CA -0.671 60.684 61.300 0.091 0.000 1.025 57 I CB 2.087 40.133 38.000 0.076 0.000 1.243 57 I HN 0.575 nan 8.210 nan 0.000 0.424 58 S N 2.836 118.609 115.700 0.123 0.000 2.566 58 S HA 0.783 5.253 4.470 0.000 0.000 0.298 58 S C -0.908 173.786 174.600 0.156 0.000 1.083 58 S CA -0.654 57.648 58.200 0.169 0.000 0.978 58 S CB 2.953 66.340 63.200 0.312 0.000 1.073 58 S HN 0.435 nan 8.310 nan 0.000 0.491 59 V N 3.927 123.955 119.914 0.190 0.000 2.733 59 V HA 0.780 4.900 4.120 0.000 0.000 0.306 59 V C -1.406 174.803 176.094 0.191 0.000 1.084 59 V CA -0.442 61.955 62.300 0.162 0.000 0.905 59 V CB 1.717 33.628 31.823 0.148 0.000 1.010 59 V HN 0.960 nan 8.190 nan 0.000 0.424 60 M N 5.179 124.841 119.600 0.103 0.000 2.413 60 M HA 0.670 5.150 4.480 0.000 0.000 0.287 60 M C -0.006 176.246 176.300 -0.079 0.000 1.186 60 M CA -0.184 55.130 55.300 0.022 0.000 0.927 60 M CB 2.061 34.673 32.600 0.019 0.000 1.715 60 M HN 0.871 nan 8.290 nan 0.000 0.478 61 G N 1.022 109.733 108.800 -0.148 0.000 2.594 61 G HA2 0.300 4.261 3.960 0.000 0.000 0.243 61 G HA3 0.300 4.261 3.960 0.000 0.000 0.243 61 G C -0.220 174.473 174.900 -0.345 0.000 1.229 61 G CA 0.039 44.986 45.100 -0.255 0.000 0.843 61 G HN 1.009 nan 8.290 nan 0.000 0.578 62 H N -1.544 117.420 119.070 -0.175 0.000 3.233 62 H HA 0.460 5.017 4.556 0.000 0.000 0.263 62 H C 0.982 176.317 175.328 0.011 0.000 1.168 62 H CA -0.270 55.699 56.048 -0.132 0.000 1.159 62 H CB -0.281 29.474 29.762 -0.012 0.000 1.593 62 H HN 1.303 nan 8.280 nan 0.000 0.580 63 G N 0.191 109.029 108.800 0.062 0.000 2.860 63 G HA2 -0.181 3.780 3.960 0.000 0.000 0.553 63 G HA3 -0.181 3.780 3.960 0.000 0.000 0.553 63 G C -0.718 174.326 174.900 0.239 0.000 1.439 63 G CA -0.391 44.794 45.100 0.142 0.000 0.879 63 G HN 0.447 nan 8.290 nan 0.000 0.545 64 V N 1.845 121.844 119.914 0.143 0.000 2.498 64 V HA 0.722 4.842 4.120 0.000 0.000 0.279 64 V C 1.233 177.392 176.094 0.108 0.000 1.048 64 V CA 1.380 63.759 62.300 0.131 0.000 0.967 64 V CB 0.354 32.224 31.823 0.078 0.000 0.988 64 V HN 2.762 nan 8.190 nan 0.000 0.473 65 G N 3.824 112.676 108.800 0.087 0.000 2.650 65 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 65 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 65 G C 0.121 175.013 174.900 -0.013 0.000 1.205 65 G CA -0.268 44.855 45.100 0.038 0.000 0.781 65 G HN 0.584 nan 8.290 nan 0.000 0.648 66 I N 1.226 121.773 120.570 -0.040 0.000 2.179 66 I HA -0.110 4.060 4.170 0.000 0.000 0.242 66 I C 0.165 176.245 176.117 -0.061 0.000 1.088 66 I CA 1.892 63.148 61.300 -0.073 0.000 1.357 66 I CB -0.779 37.179 38.000 -0.071 0.000 1.051 66 I HN 0.423 nan 8.210 nan 0.000 0.409 67 P HA -0.163 nan 4.420 nan 0.000 0.216 67 P C 1.885 179.142 177.300 -0.072 0.000 1.150 67 P CA 1.470 64.541 63.100 -0.049 0.000 0.837 67 P CB 0.067 31.751 31.700 -0.027 0.000 0.786 68 S N -0.717 114.967 115.700 -0.028 0.000 2.335 68 S HA -0.160 4.310 4.470 0.000 0.000 0.217 68 S C 2.142 176.763 174.600 0.034 0.000 1.032 68 S CA 1.579 59.784 58.200 0.008 0.000 0.985 68 S CB -1.317 61.953 63.200 0.117 0.000 0.896 68 S HN 0.357 nan 8.310 nan 0.000 0.445 69 C N 1.304 120.620 119.300 0.027 0.000 2.419 69 C HA 0.075 4.535 4.460 0.000 0.000 0.281 69 C C 2.707 177.656 174.990 -0.070 0.000 1.336 69 C CA 0.836 59.837 59.018 -0.027 0.000 1.770 69 C CB -1.859 25.666 27.740 -0.359 0.000 1.929 69 C HN 0.484 nan 8.230 nan 0.000 0.509 70 S N 1.549 117.185 115.700 -0.107 0.000 2.382 70 S HA -0.042 4.428 4.470 0.000 0.000 0.228 70 S C 1.818 176.304 174.600 -0.191 0.000 1.027 70 S CA 1.564 59.691 58.200 -0.122 0.000 0.991 70 S CB -0.271 62.873 63.200 -0.093 0.000 0.823 70 S HN 0.578 nan 8.310 nan 0.000 0.469 71 I N 0.797 121.198 120.570 -0.281 0.000 2.090 71 I HA -0.151 4.019 4.170 0.000 0.000 0.236 71 I C 2.109 177.968 176.117 -0.429 0.000 1.064 71 I CA 1.616 62.634 61.300 -0.471 0.000 1.324 71 I CB -1.654 35.820 38.000 -0.878 0.000 1.044 71 I HN 0.270 nan 8.210 nan 0.000 0.399 72 Y N 1.675 121.861 120.300 -0.191 0.000 2.181 72 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 72 Y C 2.961 178.757 175.900 -0.173 0.000 1.146 72 Y CA 1.991 59.996 58.100 -0.159 0.000 1.164 72 Y CB -1.579 36.818 38.460 -0.105 0.000 0.982 72 Y HN 0.342 nan 8.280 nan 0.000 0.515 73 T N -1.499 113.046 114.554 -0.015 0.000 2.746 73 T HA -0.209 4.141 4.350 0.000 0.000 0.267 73 T C 1.982 176.586 174.700 -0.160 0.000 1.039 73 T CA 1.422 63.479 62.100 -0.072 0.000 1.142 73 T CB -0.226 68.607 68.868 -0.059 0.000 0.866 73 T HN 0.097 nan 8.240 nan 0.000 0.444 74 K N 1.589 121.826 120.400 -0.271 0.000 1.985 74 K HA -0.149 4.171 4.320 0.000 0.000 0.210 74 K C 2.270 178.661 176.600 -0.349 0.000 1.047 74 K CA 1.972 57.944 56.287 -0.524 0.000 0.932 74 K CB -0.571 31.529 32.500 -0.666 0.000 0.716 74 K HN 0.561 nan 8.250 nan 0.000 0.439 75 E N 0.578 120.658 120.200 -0.200 0.000 2.085 75 E HA -0.170 4.180 4.350 0.000 0.000 0.194 75 E C 2.195 178.851 176.600 0.093 0.000 0.994 75 E CA 1.350 57.731 56.400 -0.031 0.000 0.801 75 E CB -0.102 29.624 29.700 0.043 0.000 0.743 75 E HN 0.265 nan 8.360 nan 0.000 0.453 76 L N 0.370 121.582 121.223 -0.018 0.000 2.046 76 L HA -0.191 4.149 4.340 0.000 0.000 0.208 76 L C 2.379 179.277 176.870 0.046 0.000 1.077 76 L CA 0.938 55.755 54.840 -0.039 0.000 0.747 76 L CB -0.296 41.619 42.059 -0.240 0.000 0.896 76 L HN 0.185 nan 8.230 nan 0.000 0.432 77 I N -0.436 120.122 120.570 -0.020 0.000 2.286 77 I HA -0.223 3.947 4.170 0.000 0.000 0.245 77 I C 2.535 178.670 176.117 0.031 0.000 1.104 77 I CA 1.815 63.119 61.300 0.008 0.000 1.397 77 I CB -0.320 37.676 38.000 -0.006 0.000 1.072 77 I HN 0.395 nan 8.210 nan 0.000 0.417 78 T N -3.944 110.606 114.554 -0.006 0.000 3.057 78 T HA 0.064 4.415 4.350 0.000 0.000 0.254 78 T C 0.872 175.558 174.700 -0.022 0.000 1.094 78 T CA 0.629 62.739 62.100 0.017 0.000 1.088 78 T CB -0.011 68.869 68.868 0.020 0.000 0.934 78 T HN 0.161 nan 8.240 nan 0.000 0.497 79 D N -0.751 119.621 120.400 -0.047 0.000 2.500 79 D HA 0.308 4.948 4.640 0.000 0.000 0.218 79 D C 0.047 176.004 176.300 -0.571 0.000 1.140 79 D CA -0.117 53.718 54.000 -0.275 0.000 0.830 79 D CB 0.386 40.983 40.800 -0.338 0.000 1.055 79 D HN 0.428 nan 8.370 nan 0.000 0.512 80 F N -0.280 119.672 119.950 0.002 0.000 2.772 80 F HA 0.336 4.863 4.527 0.000 0.000 0.316 80 F C 1.499 177.329 175.800 0.051 0.000 1.114 80 F CA -0.388 57.639 58.000 0.045 0.000 1.191 80 F CB 1.086 40.100 39.000 0.024 0.000 1.065 80 F HN -0.029 nan 8.300 nan 0.000 0.534 81 G N 1.362 110.238 108.800 0.127 0.000 2.225 81 G HA2 -0.280 3.681 3.960 0.000 0.000 0.267 81 G HA3 -0.280 3.681 3.960 0.000 0.000 0.267 81 G C 0.068 175.033 174.900 0.108 0.000 1.024 81 G CA 0.228 45.389 45.100 0.102 0.000 0.784 81 G HN 0.177 nan 8.290 nan 0.000 0.507 82 V N 0.469 120.445 119.914 0.103 0.000 2.555 82 V HA 0.259 4.379 4.120 0.000 0.000 0.286 82 V C 1.352 177.481 176.094 0.059 0.000 1.044 82 V CA 0.303 62.646 62.300 0.072 0.000 1.026 82 V CB 1.450 33.285 31.823 0.020 0.000 0.981 82 V HN 0.294 nan 8.190 nan 0.000 0.480 83 K N 3.046 123.480 120.400 0.058 0.000 2.313 83 K HA 0.267 4.587 4.320 0.000 0.000 0.197 83 K C 0.253 176.880 176.600 0.045 0.000 1.061 83 K CA 0.552 56.870 56.287 0.052 0.000 0.980 83 K CB 0.475 33.005 32.500 0.049 0.000 0.888 83 K HN 0.505 nan 8.250 nan 0.000 0.502 84 K N 1.001 121.425 120.400 0.041 0.000 2.397 84 K HA 0.490 4.810 4.320 0.000 0.000 0.253 84 K C -0.748 175.871 176.600 0.032 0.000 0.932 84 K CA -0.367 55.941 56.287 0.034 0.000 0.795 84 K CB 2.443 34.958 32.500 0.025 0.000 1.159 84 K HN -0.124 nan 8.250 nan 0.000 0.424 85 I N 4.393 124.986 120.570 0.038 0.000 2.389 85 I HA 0.379 4.549 4.170 0.000 0.000 0.288 85 I C -0.496 175.649 176.117 0.045 0.000 0.999 85 I CA -0.715 60.607 61.300 0.038 0.000 1.129 85 I CB 1.346 39.370 38.000 0.041 0.000 1.288 85 I HN 0.438 nan 8.210 nan 0.000 0.444 86 I N 6.647 127.234 120.570 0.028 0.000 2.428 86 I HA 0.322 4.492 4.170 0.000 0.000 0.279 86 I C 0.246 176.373 176.117 0.017 0.000 1.040 86 I CA -0.549 60.761 61.300 0.017 0.000 1.171 86 I CB 1.077 39.065 38.000 -0.021 0.000 1.312 86 I HN 0.569 nan 8.210 nan 0.000 0.470 87 R N 6.234 126.757 120.500 0.037 0.000 2.442 87 R HA 0.376 4.716 4.340 0.000 0.000 0.291 87 R C -0.667 175.637 176.300 0.007 0.000 1.069 87 R CA -0.182 55.952 56.100 0.057 0.000 1.022 87 R CB 0.944 31.271 30.300 0.045 0.000 0.976 87 R HN 0.473 nan 8.270 nan 0.000 0.443 88 V N 2.343 122.250 119.914 -0.011 0.000 2.320 88 V HA 0.644 4.764 4.120 0.000 0.000 0.268 88 V C 0.094 176.135 176.094 -0.090 0.000 1.021 88 V CA -0.308 61.926 62.300 -0.109 0.000 0.813 88 V CB 0.822 32.521 31.823 -0.206 0.000 1.054 88 V HN 0.876 nan 8.190 nan 0.000 0.444 89 G N 3.001 111.780 108.800 -0.034 0.000 3.212 89 G HA2 0.834 4.794 3.960 0.000 0.000 0.188 89 G HA3 0.834 4.794 3.960 0.000 0.000 0.188 89 G C -0.269 174.637 174.900 0.010 0.000 1.254 89 G CA -0.075 45.038 45.100 0.022 0.000 0.957 89 G HN 1.090 nan 8.290 nan 0.000 0.596 90 S N -2.339 113.394 115.700 0.054 0.000 2.759 90 S HA 0.779 5.249 4.470 0.000 0.000 0.310 90 S C -0.280 174.339 174.600 0.032 0.000 1.123 90 S CA -0.161 58.069 58.200 0.050 0.000 0.959 90 S CB 1.142 64.394 63.200 0.085 0.000 1.172 90 S HN 1.959 nan 8.310 nan 0.000 0.539 91 C N -1.516 117.791 119.300 0.013 0.000 3.307 91 C HA 0.901 5.361 4.460 0.000 0.000 0.333 91 C C 0.050 175.004 174.990 -0.061 0.000 1.291 91 C CA -0.386 58.623 59.018 -0.016 0.000 1.273 91 C CB 0.686 28.414 27.740 -0.020 0.000 1.580 91 C HN 1.329 nan 8.230 nan 0.000 0.481 92 G N 0.628 109.358 108.800 -0.116 0.000 2.343 92 G HA2 0.779 4.739 3.960 0.000 0.000 0.319 92 G HA3 0.779 4.739 3.960 0.000 0.000 0.319 92 G C -0.151 174.592 174.900 -0.261 0.000 1.126 92 G CA 0.129 45.106 45.100 -0.206 0.000 0.889 92 G HN 1.736 nan 8.290 nan 0.000 0.457 93 A N 1.751 124.348 122.820 -0.371 0.000 2.310 93 A HA 0.603 4.924 4.320 0.000 0.000 0.299 93 A C 0.729 177.882 177.584 -0.718 0.000 1.147 93 A CA -0.482 51.249 52.037 -0.511 0.000 0.818 93 A CB 1.512 20.171 19.000 -0.569 0.000 1.096 93 A HN 0.789 nan 8.150 nan 0.000 0.495 94 V N 2.440 122.076 119.914 -0.464 0.000 3.455 94 V HA 0.116 4.236 4.120 0.000 0.000 0.250 94 V C 0.646 176.625 176.094 -0.190 0.000 1.230 94 V CA 0.361 62.470 62.300 -0.317 0.000 1.105 94 V CB -0.438 31.285 31.823 -0.167 0.000 0.850 94 V HN 0.687 nan 8.190 nan 0.000 0.461 95 L N 1.624 122.706 121.223 -0.233 0.000 2.380 95 L HA 0.189 4.529 4.340 0.000 0.000 0.273 95 L C -1.283 175.519 176.870 -0.114 0.000 1.138 95 L CA -1.278 53.418 54.840 -0.240 0.000 0.832 95 L CB 0.708 42.478 42.059 -0.481 0.000 1.124 95 L HN 0.058 nan 8.230 nan 0.000 0.454 96 P HA -0.192 nan 4.420 nan 0.000 0.215 96 P C 1.009 178.327 177.300 0.030 0.000 1.153 96 P CA 1.475 64.583 63.100 0.013 0.000 0.853 96 P CB 0.003 31.703 31.700 0.001 0.000 0.788 97 H N -2.689 116.425 119.070 0.074 0.000 2.555 97 H HA 0.170 4.726 4.556 0.001 0.000 0.269 97 H C 0.089 175.454 175.328 0.063 0.000 0.988 97 H CA -0.211 55.868 56.048 0.052 0.000 1.178 97 H CB -1.262 28.518 29.762 0.030 0.000 1.373 97 H HN -0.119 nan 8.280 nan 0.000 0.588 98 V N 3.710 123.637 119.914 0.021 0.000 2.406 98 V HA 0.208 4.328 4.120 0.000 0.000 0.272 98 V C 0.254 176.428 176.094 0.133 0.000 1.043 98 V CA -0.796 61.553 62.300 0.083 0.000 0.915 98 V CB 0.819 32.603 31.823 -0.066 0.000 0.988 98 V HN 0.490 nan 8.190 nan 0.000 0.466 99 K N 4.750 125.221 120.400 0.119 0.000 2.295 99 K HA 0.616 4.936 4.320 0.000 0.000 0.239 99 K C -0.877 175.771 176.600 0.081 0.000 0.991 99 K CA -1.061 55.300 56.287 0.122 0.000 0.845 99 K CB 1.623 34.175 32.500 0.086 0.000 1.197 99 K HN 0.243 nan 8.250 nan 0.000 0.441 100 L N 1.809 123.079 121.223 0.078 0.000 2.506 100 L HA 0.082 4.422 4.340 0.000 0.000 0.281 100 L C 1.276 178.173 176.870 0.045 0.000 1.228 100 L CA 0.979 55.851 54.840 0.053 0.000 0.850 100 L CB -0.492 41.599 42.059 0.053 0.000 1.110 100 L HN 0.833 nan 8.230 nan 0.000 0.496 101 R N -1.206 119.318 120.500 0.040 0.000 3.653 101 R HA -0.172 4.168 4.340 0.000 0.000 0.485 101 R C -0.374 175.945 176.300 0.032 0.000 0.840 101 R CA 0.926 57.050 56.100 0.041 0.000 1.409 101 R CB -1.590 28.736 30.300 0.044 0.000 2.089 101 R HN 0.696 nan 8.270 nan 0.000 0.482 102 D N 0.702 121.120 120.400 0.030 0.000 2.414 102 D HA 0.252 4.892 4.640 0.000 0.000 0.242 102 D C -0.062 176.245 176.300 0.011 0.000 1.129 102 D CA 0.207 54.223 54.000 0.027 0.000 0.885 102 D CB 0.910 41.733 40.800 0.038 0.000 1.198 102 D HN -0.104 nan 8.370 nan 0.000 0.437 103 V N 2.611 122.529 119.914 0.007 0.000 2.481 103 V HA 0.450 4.570 4.120 0.000 0.000 0.286 103 V C 0.020 176.113 176.094 -0.002 0.000 1.042 103 V CA -0.638 61.657 62.300 -0.009 0.000 0.928 103 V CB 1.464 33.277 31.823 -0.018 0.000 0.986 103 V HN 0.409 nan 8.190 nan 0.000 0.462 104 V N 3.684 123.594 119.914 -0.008 0.000 2.638 104 V HA 0.647 4.768 4.120 0.000 0.000 0.306 104 V C -0.851 175.245 176.094 0.003 0.000 1.052 104 V CA -0.718 61.585 62.300 0.004 0.000 0.885 104 V CB 2.059 33.887 31.823 0.009 0.000 0.999 104 V HN 0.569 nan 8.190 nan 0.000 0.424 105 I N 4.409 124.986 120.570 0.012 0.000 2.330 105 I HA 0.500 4.671 4.170 0.000 0.000 0.289 105 I C 1.020 177.163 176.117 0.043 0.000 1.001 105 I CA -0.074 61.236 61.300 0.017 0.000 1.193 105 I CB 1.216 39.217 38.000 0.002 0.000 1.345 105 I HN 0.963 nan 8.210 nan 0.000 0.461 106 G N 6.722 115.566 108.800 0.074 0.000 2.770 106 G HA2 0.318 4.278 3.960 0.000 0.000 0.307 106 G HA3 0.318 4.278 3.960 0.000 0.000 0.307 106 G C 1.140 176.131 174.900 0.150 0.000 0.863 106 G CA -0.496 44.675 45.100 0.117 0.000 1.595 106 G HN 0.773 nan 8.290 nan 0.000 0.496 107 M N 1.848 121.496 119.600 0.078 0.000 2.296 107 M HA 0.178 4.658 4.480 0.000 0.000 0.265 107 M C 0.888 177.197 176.300 0.016 0.000 1.064 107 M CA 1.331 56.649 55.300 0.030 0.000 1.109 107 M CB 0.166 32.789 32.600 0.038 0.000 1.396 107 M HN 0.276 nan 8.290 nan 0.000 0.430 108 G N 0.125 108.978 108.800 0.087 0.000 2.642 108 G HA2 0.759 4.719 3.960 0.000 0.000 0.293 108 G HA3 0.759 4.719 3.960 0.000 0.000 0.293 108 G C -2.012 172.983 174.900 0.159 0.000 1.341 108 G CA -0.483 44.672 45.100 0.092 0.000 0.916 108 G HN 0.442 nan 8.290 nan 0.000 0.474 109 A N -0.159 122.734 122.820 0.122 0.000 2.476 109 A HA 0.592 4.912 4.320 0.000 0.000 0.280 109 A C -0.097 177.437 177.584 -0.082 0.000 1.081 109 A CA -0.542 51.502 52.037 0.013 0.000 0.753 109 A CB 0.271 19.226 19.000 -0.076 0.000 1.248 109 A HN 0.977 nan 8.150 nan 0.000 0.424 110 C N 0.587 119.819 119.300 -0.114 0.000 2.470 110 C HA 0.969 5.429 4.460 0.000 0.000 0.350 110 C C 1.009 175.659 174.990 -0.566 0.000 1.341 110 C CA 0.015 58.914 59.018 -0.197 0.000 2.440 110 C CB 1.216 28.963 27.740 0.011 0.000 2.295 110 C HN 1.026 nan 8.230 nan 0.000 0.645 111 T N -0.599 113.551 114.554 -0.673 0.000 2.831 111 T HA 0.300 4.651 4.350 0.000 0.000 0.333 111 T C -1.208 173.225 174.700 -0.446 0.000 1.684 111 T CA -0.330 61.248 62.100 -0.871 0.000 1.049 111 T CB 1.020 69.623 68.868 -0.443 0.000 1.518 111 T HN 0.800 nan 8.240 nan 0.000 0.491 112 D N 0.999 121.228 120.400 -0.285 0.000 2.462 112 D HA 0.295 4.935 4.640 0.000 0.000 0.221 112 D C 0.647 176.935 176.300 -0.021 0.000 1.173 112 D CA -0.237 53.766 54.000 0.005 0.000 0.831 112 D CB 0.411 41.333 40.800 0.203 0.000 1.001 112 D HN 0.328 nan 8.370 nan 0.000 0.499 113 S N -0.079 115.575 115.700 -0.076 0.000 2.632 113 S HA 0.301 4.771 4.470 0.000 0.000 0.271 113 S C 0.746 175.329 174.600 -0.028 0.000 1.260 113 S CA -0.586 57.587 58.200 -0.046 0.000 1.010 113 S CB 1.509 64.669 63.200 -0.066 0.000 0.965 113 S HN 0.077 nan 8.310 nan 0.000 0.534 114 K N 1.592 121.984 120.400 -0.013 0.000 2.358 114 K HA 0.131 4.451 4.320 0.000 0.000 0.197 114 K C 1.621 178.220 176.600 -0.001 0.000 1.025 114 K CA 0.431 56.716 56.287 -0.003 0.000 1.104 114 K CB -0.027 32.473 32.500 -0.001 0.000 0.855 114 K HN 0.617 nan 8.250 nan 0.000 0.531 115 V N -1.486 118.423 119.914 -0.008 0.000 2.287 115 V HA -0.303 3.817 4.120 0.000 0.000 0.248 115 V C 1.376 177.470 176.094 -0.001 0.000 1.053 115 V CA 1.896 64.192 62.300 -0.007 0.000 1.027 115 V CB -0.765 31.049 31.823 -0.014 0.000 0.646 115 V HN 0.308 nan 8.190 nan 0.000 0.447 116 N N 0.107 118.814 118.700 0.013 0.000 2.331 116 N HA -0.039 4.701 4.740 0.000 0.000 0.180 116 N C 2.034 177.586 175.510 0.069 0.000 1.019 116 N CA 0.948 54.013 53.050 0.026 0.000 0.881 116 N CB -0.176 38.380 38.487 0.114 0.000 0.972 116 N HN 0.506 nan 8.380 nan 0.000 0.435 117 R N 0.423 120.962 120.500 0.066 0.000 2.148 117 R HA 0.043 4.383 4.340 0.000 0.000 0.223 117 R C 1.622 177.948 176.300 0.044 0.000 1.088 117 R CA 0.615 56.762 56.100 0.079 0.000 0.985 117 R CB -0.004 30.321 30.300 0.042 0.000 0.880 117 R HN 0.227 nan 8.270 nan 0.000 0.451 118 I N 0.748 121.330 120.570 0.020 0.000 2.353 118 I HA -0.186 3.984 4.170 0.000 0.000 0.248 118 I C 2.072 178.189 176.117 -0.000 0.000 1.119 118 I CA 1.401 62.701 61.300 -0.000 0.000 1.417 118 I CB -0.670 37.327 38.000 -0.006 0.000 1.078 118 I HN 0.135 nan 8.210 nan 0.000 0.421 119 R N -0.796 119.709 120.500 0.008 0.000 2.153 119 R HA -0.057 4.284 4.340 0.000 0.000 0.218 119 R C 0.990 177.340 176.300 0.084 0.000 1.072 119 R CA 0.733 56.830 56.100 -0.006 0.000 0.990 119 R CB -0.039 30.212 30.300 -0.081 0.000 0.889 119 R HN 0.116 nan 8.270 nan 0.000 0.452 120 F N 1.612 121.505 119.950 -0.095 0.000 2.837 120 F HA 0.256 4.783 4.527 0.000 0.000 0.298 120 F C -0.164 175.622 175.800 -0.023 0.000 1.161 120 F CA -0.704 57.274 58.000 -0.036 0.000 1.353 120 F CB -0.067 38.957 39.000 0.040 0.000 0.951 120 F HN -0.172 nan 8.300 nan 0.000 0.508 121 K N 0.987 121.342 120.400 -0.074 0.000 3.077 121 K HA -0.314 4.007 4.320 0.000 0.000 0.264 121 K C 0.167 176.544 176.600 -0.372 0.000 1.008 121 K CA 1.039 57.205 56.287 -0.203 0.000 0.740 121 K CB -1.289 31.075 32.500 -0.227 0.000 1.273 121 K HN 0.456 nan 8.250 nan 0.000 0.477 122 D N -1.063 119.233 120.400 -0.174 0.000 3.012 122 D HA -0.173 4.468 4.640 0.000 0.000 0.222 122 D C -0.108 176.108 176.300 -0.140 0.000 1.167 122 D CA 1.465 55.373 54.000 -0.153 0.000 0.854 122 D CB -0.397 40.294 40.800 -0.183 0.000 1.107 122 D HN 0.566 nan 8.370 nan 0.000 0.421 123 H N -0.243 118.932 119.070 0.174 0.000 2.669 123 H HA 0.465 5.022 4.556 0.000 0.000 0.318 123 H C -0.028 175.493 175.328 0.321 0.000 1.429 123 H CA -0.326 55.859 56.048 0.229 0.000 1.460 123 H CB 0.381 30.276 29.762 0.222 0.000 1.784 123 H HN -0.061 nan 8.280 nan 0.000 0.750 124 D N 0.982 121.639 120.400 0.428 0.000 2.380 124 D HA 0.096 4.736 4.640 0.000 0.000 0.230 124 D C -0.551 175.824 176.300 0.126 0.000 1.154 124 D CA -0.140 53.995 54.000 0.223 0.000 0.859 124 D CB -0.218 40.649 40.800 0.112 0.000 1.045 124 D HN 0.163 nan 8.370 nan 0.000 0.495 125 F N 2.329 122.136 119.950 -0.238 0.000 2.411 125 F HA 0.477 5.005 4.527 0.000 0.000 0.355 125 F C 0.054 175.667 175.800 -0.312 0.000 1.117 125 F CA -1.546 56.059 58.000 -0.659 0.000 1.139 125 F CB 0.840 39.323 39.000 -0.862 0.000 1.120 125 F HN 0.322 nan 8.300 nan 0.000 0.493 126 A N 6.316 128.593 122.820 -0.905 0.000 2.544 126 A HA 0.551 4.872 4.320 0.000 0.000 0.301 126 A C 0.341 177.322 177.584 -1.004 0.000 1.368 126 A CA -0.048 51.575 52.037 -0.690 0.000 1.045 126 A CB -1.152 17.589 19.000 -0.433 0.000 1.129 126 A HN 1.127 nan 8.150 nan 0.000 0.540 127 A N 4.018 126.454 122.820 -0.640 0.000 2.489 127 A HA 0.475 4.796 4.320 0.000 0.000 0.289 127 A C 0.397 177.934 177.584 -0.079 0.000 1.216 127 A CA -0.012 51.864 52.037 -0.269 0.000 0.883 127 A CB -0.890 18.170 19.000 0.100 0.000 1.110 127 A HN 1.225 nan 8.150 nan 0.000 0.523 128 I N -0.657 119.756 120.570 -0.261 0.000 2.846 128 I HA 0.888 5.059 4.170 0.000 0.000 0.307 128 I C 0.252 175.910 176.117 -0.765 0.000 1.053 128 I CA -1.170 59.916 61.300 -0.356 0.000 1.050 128 I CB 2.147 39.992 38.000 -0.258 0.000 1.239 128 I HN 0.472 nan 8.210 nan 0.000 0.439 129 A N 2.456 124.769 122.820 -0.844 0.000 2.240 129 A HA 0.264 4.584 4.320 0.000 0.000 0.292 129 A C -0.341 177.053 177.584 -0.317 0.000 1.121 129 A CA -0.476 51.061 52.037 -0.832 0.000 0.851 129 A CB 0.380 19.047 19.000 -0.554 0.000 1.167 129 A HN 0.901 nan 8.150 nan 0.000 0.503 130 D N -0.239 120.045 120.400 -0.192 0.000 2.343 130 D HA 0.045 4.685 4.640 0.000 0.000 0.255 130 D C 0.646 176.939 176.300 -0.012 0.000 1.187 130 D CA -0.218 53.745 54.000 -0.061 0.000 0.875 130 D CB 0.438 41.216 40.800 -0.038 0.000 1.136 130 D HN 0.377 nan 8.370 nan 0.000 0.469 131 F N 4.720 124.620 119.950 -0.084 0.000 2.065 131 F HA -0.242 4.286 4.527 0.000 0.000 0.298 131 F C 1.714 177.488 175.800 -0.042 0.000 1.112 131 F CA 1.617 59.579 58.000 -0.062 0.000 1.212 131 F CB -0.013 38.956 39.000 -0.050 0.000 0.975 131 F HN 0.419 nan 8.300 nan 0.000 0.476 132 D N 0.184 120.487 120.400 -0.161 0.000 2.123 132 D HA -0.243 4.397 4.640 0.000 0.000 0.196 132 D C 2.392 178.551 176.300 -0.235 0.000 0.992 132 D CA 1.922 55.777 54.000 -0.242 0.000 0.833 132 D CB -0.403 40.365 40.800 -0.054 0.000 0.954 132 D HN 0.392 nan 8.370 nan 0.000 0.455 133 M N 0.236 119.747 119.600 -0.149 0.000 2.175 133 M HA -0.124 4.356 4.480 0.000 0.000 0.264 133 M C 2.409 178.621 176.300 -0.147 0.000 1.063 133 M CA 0.735 55.966 55.300 -0.115 0.000 1.119 133 M CB -0.042 32.518 32.600 -0.067 0.000 1.377 133 M HN -0.113 nan 8.290 nan 0.000 0.415 134 V N 0.155 119.953 119.914 -0.195 0.000 2.295 134 V HA -0.277 3.844 4.120 0.000 0.000 0.246 134 V C 2.371 178.325 176.094 -0.234 0.000 1.049 134 V CA 1.990 64.181 62.300 -0.181 0.000 1.024 134 V CB -0.767 30.962 31.823 -0.156 0.000 0.648 134 V HN 0.465 nan 8.190 nan 0.000 0.447 135 R N 0.256 120.508 120.500 -0.414 0.000 2.096 135 R HA -0.172 4.168 4.340 0.000 0.000 0.235 135 R C 2.220 178.399 176.300 -0.202 0.000 1.127 135 R CA 1.801 57.685 56.100 -0.359 0.000 0.968 135 R CB -0.267 29.703 30.300 -0.549 0.000 0.861 135 R HN 0.537 nan 8.270 nan 0.000 0.440 136 N N 0.556 119.147 118.700 -0.181 0.000 2.104 136 N HA -0.168 4.572 4.740 0.000 0.000 0.190 136 N C 1.557 177.016 175.510 -0.085 0.000 1.024 136 N CA 1.599 54.583 53.050 -0.109 0.000 0.853 136 N CB -0.371 38.062 38.487 -0.090 0.000 1.008 136 N HN 0.330 nan 8.380 nan 0.000 0.424 137 A N 0.726 123.491 122.820 -0.091 0.000 1.898 137 A HA -0.049 4.271 4.320 0.000 0.000 0.216 137 A C 2.540 180.089 177.584 -0.060 0.000 1.181 137 A CA 1.165 53.160 52.037 -0.071 0.000 0.620 137 A CB -0.734 18.226 19.000 -0.067 0.000 0.819 137 A HN 0.090 nan 8.150 nan 0.000 0.442 138 V N 0.805 120.679 119.914 -0.068 0.000 2.233 138 V HA -0.274 3.846 4.120 0.000 0.000 0.247 138 V C 2.244 178.314 176.094 -0.040 0.000 1.050 138 V CA 2.410 64.681 62.300 -0.050 0.000 1.010 138 V CB -0.917 30.872 31.823 -0.056 0.000 0.637 138 V HN 0.496 nan 8.190 nan 0.000 0.444 139 D N 0.407 120.778 120.400 -0.048 0.000 2.123 139 D HA -0.158 4.483 4.640 0.000 0.000 0.196 139 D C 2.213 178.500 176.300 -0.022 0.000 0.992 139 D CA 1.745 55.725 54.000 -0.033 0.000 0.833 139 D CB -0.504 40.273 40.800 -0.038 0.000 0.954 139 D HN 0.438 nan 8.370 nan 0.000 0.455 140 A N 1.038 123.842 122.820 -0.027 0.000 1.883 140 A HA -0.111 4.209 4.320 0.000 0.000 0.217 140 A C 2.336 179.914 177.584 -0.010 0.000 1.186 140 A CA 2.566 54.594 52.037 -0.016 0.000 0.624 140 A CB -0.863 18.120 19.000 -0.027 0.000 0.822 140 A HN 0.252 nan 8.150 nan 0.000 0.444 141 A N -0.320 122.489 122.820 -0.018 0.000 1.902 141 A HA -0.155 4.165 4.320 0.000 0.000 0.217 141 A C 2.096 179.679 177.584 -0.002 0.000 1.181 141 A CA 1.846 53.876 52.037 -0.011 0.000 0.623 141 A CB -0.373 18.618 19.000 -0.016 0.000 0.818 141 A HN 0.392 nan 8.150 nan 0.000 0.443 142 K N 0.087 120.484 120.400 -0.005 0.000 2.009 142 K HA -0.128 4.192 4.320 0.000 0.000 0.210 142 K C 2.257 178.860 176.600 0.005 0.000 1.049 142 K CA 1.524 57.811 56.287 -0.001 0.000 0.929 142 K CB -1.080 31.417 32.500 -0.004 0.000 0.714 142 K HN 0.457 nan 8.250 nan 0.000 0.440 143 A N 1.291 124.115 122.820 0.006 0.000 1.978 143 A HA -0.103 4.217 4.320 0.000 0.000 0.220 143 A C 2.226 179.822 177.584 0.019 0.000 1.170 143 A CA 1.267 53.312 52.037 0.013 0.000 0.636 143 A CB -0.568 18.441 19.000 0.015 0.000 0.810 143 A HN 0.225 nan 8.150 nan 0.000 0.448 144 L N -1.286 119.949 121.223 0.021 0.000 2.558 144 L HA 0.180 4.520 4.340 0.000 0.000 0.225 144 L C 1.584 178.469 176.870 0.026 0.000 1.128 144 L CA 0.455 55.313 54.840 0.029 0.000 0.868 144 L CB -0.277 41.802 42.059 0.034 0.000 1.006 144 L HN 0.570 nan 8.230 nan 0.000 0.454 145 G N 1.378 110.189 108.800 0.018 0.000 2.198 145 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 145 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 145 G C 0.030 174.940 174.900 0.017 0.000 1.042 145 G CA -0.034 45.076 45.100 0.016 0.000 0.791 145 G HN 0.325 nan 8.290 nan 0.000 0.502 146 I N 0.763 121.341 120.570 0.014 0.000 2.378 146 I HA 0.284 4.454 4.170 0.000 0.000 0.291 146 I C -0.146 175.975 176.117 0.007 0.000 0.992 146 I CA -1.015 60.293 61.300 0.013 0.000 1.154 146 I CB 1.244 39.251 38.000 0.012 0.000 1.315 146 I HN -0.049 nan 8.210 nan 0.000 0.448 147 D N 5.513 125.919 120.400 0.009 0.000 2.372 147 D HA 0.481 5.121 4.640 0.000 0.000 0.243 147 D C -0.235 176.067 176.300 0.005 0.000 1.121 147 D CA 0.306 54.310 54.000 0.007 0.000 0.898 147 D CB 1.800 42.606 40.800 0.010 0.000 1.202 147 D HN 0.643 nan 8.370 nan 0.000 0.428 148 A N 2.456 125.278 122.820 0.003 0.000 2.491 148 A HA 0.418 4.738 4.320 0.000 0.000 0.293 148 A C -0.586 177.002 177.584 0.007 0.000 1.047 148 A CA -0.795 51.244 52.037 0.002 0.000 0.735 148 A CB 1.258 20.253 19.000 -0.008 0.000 1.281 148 A HN 0.444 nan 8.150 nan 0.000 0.398 149 R N 1.178 121.688 120.500 0.017 0.000 2.297 149 R HA 0.546 4.886 4.340 0.000 0.000 0.308 149 R C -0.883 175.433 176.300 0.026 0.000 1.029 149 R CA -0.538 55.578 56.100 0.026 0.000 0.929 149 R CB 1.714 32.044 30.300 0.049 0.000 1.046 149 R HN 0.406 nan 8.270 nan 0.000 0.461 150 V N 2.888 122.818 119.914 0.027 0.000 2.347 150 V HA 0.689 4.810 4.120 0.000 0.000 0.280 150 V C 0.632 176.751 176.094 0.042 0.000 1.021 150 V CA -0.169 62.149 62.300 0.030 0.000 0.847 150 V CB 1.142 32.980 31.823 0.025 0.000 0.990 150 V HN 1.081 nan 8.190 nan 0.000 0.444 151 G N 4.171 113.000 108.800 0.049 0.000 2.510 151 G HA2 0.213 4.173 3.960 0.000 0.000 0.277 151 G HA3 0.213 4.173 3.960 0.000 0.000 0.277 151 G C -1.346 173.593 174.900 0.064 0.000 1.223 151 G CA -0.688 44.446 45.100 0.057 0.000 0.887 151 G HN 0.419 nan 8.290 nan 0.000 0.485 152 N N 0.294 119.037 118.700 0.071 0.000 2.518 152 N HA 0.614 5.354 4.740 0.000 0.000 0.283 152 N C -0.436 175.124 175.510 0.083 0.000 1.119 152 N CA -0.062 53.035 53.050 0.078 0.000 0.983 152 N CB 1.299 39.839 38.487 0.088 0.000 1.139 152 N HN 0.369 nan 8.380 nan 0.000 0.465 153 L N 1.205 122.473 121.223 0.076 0.000 2.313 153 L HA 0.559 4.899 4.340 0.000 0.000 0.268 153 L C -0.666 176.263 176.870 0.098 0.000 1.010 153 L CA -0.988 53.896 54.840 0.072 0.000 0.814 153 L CB 1.485 43.559 42.059 0.023 0.000 1.304 153 L HN 0.381 nan 8.230 nan 0.000 0.441 154 F N 0.163 120.102 119.950 -0.019 0.000 2.460 154 F HA 0.387 4.914 4.527 0.000 0.000 0.341 154 F C -0.237 175.542 175.800 -0.035 0.000 1.130 154 F CA -0.329 57.659 58.000 -0.020 0.000 0.962 154 F CB 1.632 40.631 39.000 -0.002 0.000 1.171 154 F HN 0.229 nan 8.300 nan 0.000 0.436 155 S N 5.599 120.993 115.700 -0.510 0.000 2.473 155 S HA 0.647 5.117 4.470 0.000 0.000 0.312 155 S C 0.043 174.447 174.600 -0.326 0.000 1.087 155 S CA -0.534 57.483 58.200 -0.306 0.000 1.077 155 S CB 0.376 63.401 63.200 -0.292 0.000 1.065 155 S HN 0.767 nan 8.310 nan 0.000 0.510 156 A N 2.275 125.126 122.820 0.052 0.000 2.316 156 A HA 0.455 4.775 4.320 0.000 0.000 0.284 156 A C 0.661 178.300 177.584 0.092 0.000 1.115 156 A CA -0.537 51.629 52.037 0.214 0.000 0.812 156 A CB 0.373 19.582 19.000 0.350 0.000 1.064 156 A HN 0.595 nan 8.150 nan 0.000 0.489 157 D N 0.383 120.835 120.400 0.087 0.000 2.271 157 D HA 0.119 4.759 4.640 0.000 0.000 0.206 157 D C -0.014 176.345 176.300 0.097 0.000 0.967 157 D CA 1.092 55.131 54.000 0.065 0.000 0.867 157 D CB 0.117 40.944 40.800 0.044 0.000 0.960 157 D HN 0.458 nan 8.370 nan 0.000 0.509 158 L N 1.126 122.417 121.223 0.114 0.000 2.318 158 L HA 0.233 4.573 4.340 0.000 0.000 0.277 158 L C 0.610 177.567 176.870 0.146 0.000 1.008 158 L CA -0.700 54.225 54.840 0.141 0.000 0.846 158 L CB 1.733 43.866 42.059 0.123 0.000 1.220 158 L HN -0.137 nan 8.230 nan 0.000 0.423 159 F N 3.416 123.354 119.950 -0.021 0.000 2.171 159 F HA -0.159 4.368 4.527 0.000 0.000 0.300 159 F C 0.681 176.325 175.800 -0.259 0.000 1.090 159 F CA 1.258 59.151 58.000 -0.179 0.000 1.293 159 F CB 0.104 38.899 39.000 -0.342 0.000 1.013 159 F HN 0.302 nan 8.300 nan 0.000 0.486 160 Y N 0.821 121.336 120.300 0.358 0.000 2.888 160 Y HA 0.283 4.833 4.550 0.000 0.000 0.341 160 Y C 0.589 176.568 175.900 0.133 0.000 1.241 160 Y CA -0.845 57.404 58.100 0.248 0.000 1.440 160 Y CB -0.221 38.379 38.460 0.232 0.000 1.517 160 Y HN -0.172 nan 8.280 nan 0.000 0.518 161 S N 3.486 119.289 115.700 0.171 0.000 2.549 161 S HA 0.103 4.573 4.470 0.000 0.000 0.283 161 S C -0.788 173.843 174.600 0.052 0.000 1.320 161 S CA -1.029 57.201 58.200 0.050 0.000 1.058 161 S CB 0.688 63.805 63.200 -0.138 0.000 0.882 161 S HN 0.509 nan 8.310 nan 0.000 0.498 162 P HA 0.120 nan 4.420 nan 0.000 0.240 162 P C -0.281 177.007 177.300 -0.020 0.000 1.190 162 P CA 0.307 63.422 63.100 0.026 0.000 0.781 162 P CB 0.018 31.734 31.700 0.027 0.000 0.931 163 D N 0.518 120.865 120.400 -0.088 0.000 2.499 163 D HA 0.265 4.905 4.640 0.000 0.000 0.225 163 D C 1.475 177.627 176.300 -0.247 0.000 1.124 163 D CA -0.482 53.435 54.000 -0.138 0.000 0.938 163 D CB 0.238 40.945 40.800 -0.156 0.000 1.014 163 D HN -0.037 nan 8.370 nan 0.000 0.517 164 G N 2.535 111.266 108.800 -0.115 0.000 2.408 164 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 164 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 164 G C 1.197 176.058 174.900 -0.064 0.000 1.150 164 G CA 0.272 45.346 45.100 -0.043 0.000 0.776 164 G HN 0.507 nan 8.290 nan 0.000 0.542 165 E N -0.407 119.753 120.200 -0.067 0.000 2.209 165 E HA -0.168 4.182 4.350 0.000 0.000 0.196 165 E C 2.247 178.786 176.600 -0.102 0.000 0.993 165 E CA 0.948 57.322 56.400 -0.042 0.000 0.819 165 E CB -0.185 29.497 29.700 -0.031 0.000 0.745 165 E HN 0.402 nan 8.360 nan 0.000 0.477 166 M N 0.160 119.612 119.600 -0.247 0.000 2.267 166 M HA -0.135 4.345 4.480 0.000 0.000 0.263 166 M C 1.390 177.505 176.300 -0.307 0.000 1.063 166 M CA 1.502 56.612 55.300 -0.316 0.000 1.090 166 M CB -0.311 32.014 32.600 -0.459 0.000 1.392 166 M HN 0.076 nan 8.290 nan 0.000 0.422 167 F N -0.091 119.763 119.950 -0.161 0.000 2.171 167 F HA -0.217 4.311 4.527 0.000 0.000 0.300 167 F C 1.879 177.616 175.800 -0.105 0.000 1.090 167 F CA 0.699 58.597 58.000 -0.169 0.000 1.293 167 F CB -0.494 38.424 39.000 -0.136 0.000 1.013 167 F HN 0.171 nan 8.300 nan 0.000 0.486 168 D N 0.008 120.472 120.400 0.105 0.000 2.178 168 D HA -0.126 4.514 4.640 0.000 0.000 0.202 168 D C 2.388 178.724 176.300 0.060 0.000 0.974 168 D CA 0.973 55.014 54.000 0.068 0.000 0.841 168 D CB -0.514 40.317 40.800 0.051 0.000 0.953 168 D HN 0.091 nan 8.370 nan 0.000 0.478 169 V N 0.721 120.661 119.914 0.045 0.000 2.453 169 V HA -0.197 3.924 4.120 0.000 0.000 0.247 169 V C 2.454 178.640 176.094 0.154 0.000 1.048 169 V CA 1.147 63.511 62.300 0.107 0.000 1.049 169 V CB -0.351 31.493 31.823 0.036 0.000 0.672 169 V HN 0.194 nan 8.190 nan 0.000 0.457 170 M N -0.404 119.218 119.600 0.037 0.000 2.067 170 M HA -0.233 4.247 4.480 0.000 0.000 0.260 170 M C 2.315 178.667 176.300 0.088 0.000 1.069 170 M CA 2.142 57.466 55.300 0.040 0.000 1.117 170 M CB -0.536 32.025 32.600 -0.064 0.000 1.334 170 M HN 0.370 nan 8.290 nan 0.000 0.407 171 E N 0.772 121.003 120.200 0.051 0.000 2.058 171 E HA -0.277 4.073 4.350 0.000 0.000 0.194 171 E C 2.006 178.614 176.600 0.013 0.000 0.997 171 E CA 1.601 58.013 56.400 0.019 0.000 0.801 171 E CB -0.056 29.648 29.700 0.008 0.000 0.746 171 E HN 0.336 nan 8.360 nan 0.000 0.450 172 K N -0.453 119.956 120.400 0.015 0.000 2.113 172 K HA -0.196 4.124 4.320 0.000 0.000 0.208 172 K C 1.215 177.663 176.600 -0.253 0.000 1.047 172 K CA 1.520 57.748 56.287 -0.098 0.000 0.928 172 K CB -0.151 32.297 32.500 -0.086 0.000 0.716 172 K HN 0.231 nan 8.250 nan 0.000 0.446 173 Y N -0.103 120.207 120.300 0.017 0.000 2.470 173 Y HA 0.199 4.749 4.550 0.000 0.000 0.284 173 Y C 1.095 177.015 175.900 0.033 0.000 1.188 173 Y CA 0.423 58.539 58.100 0.027 0.000 1.269 173 Y CB 0.763 39.242 38.460 0.033 0.000 1.094 173 Y HN 0.351 nan 8.280 nan 0.000 0.518 174 G N 0.774 109.621 108.800 0.077 0.000 2.176 174 G HA2 -0.320 3.640 3.960 0.000 0.000 0.252 174 G HA3 -0.320 3.640 3.960 0.000 0.000 0.252 174 G C -0.112 174.838 174.900 0.083 0.000 1.024 174 G CA -0.163 44.980 45.100 0.071 0.000 0.755 174 G HN 0.191 nan 8.290 nan 0.000 0.507 175 I N 0.551 121.176 120.570 0.092 0.000 2.662 175 I HA 0.076 4.246 4.170 0.000 0.000 0.285 175 I C 1.964 178.103 176.117 0.037 0.000 1.161 175 I CA 0.096 61.450 61.300 0.090 0.000 1.415 175 I CB 0.713 38.782 38.000 0.115 0.000 1.385 175 I HN 0.175 nan 8.210 nan 0.000 0.552 176 L N 5.368 126.616 121.223 0.043 0.000 2.072 176 L HA 0.133 4.473 4.340 0.000 0.000 0.205 176 L C 1.159 178.015 176.870 -0.023 0.000 1.079 176 L CA 0.759 55.608 54.840 0.015 0.000 0.752 176 L CB -0.479 41.603 42.059 0.039 0.000 0.906 176 L HN 0.790 nan 8.230 nan 0.000 0.436 177 G N -1.246 107.555 108.800 0.000 0.000 2.718 177 G HA2 0.520 4.480 3.960 0.000 0.000 0.295 177 G HA3 0.520 4.480 3.960 0.000 0.000 0.295 177 G C -1.815 173.099 174.900 0.024 0.000 1.421 177 G CA -0.344 44.742 45.100 -0.024 0.000 0.902 177 G HN -0.268 nan 8.290 nan 0.000 0.501 178 V N 1.527 121.439 119.914 -0.004 0.000 2.357 178 V HA 0.599 4.720 4.120 0.000 0.000 0.284 178 V C 0.008 176.122 176.094 0.032 0.000 1.018 178 V CA -0.436 61.905 62.300 0.068 0.000 0.841 178 V CB 0.607 32.448 31.823 0.030 0.000 0.991 178 V HN 1.050 nan 8.190 nan 0.000 0.437 179 E N 4.475 124.714 120.200 0.064 0.000 2.419 179 E HA 0.693 5.043 4.350 0.000 0.000 0.222 179 E C -0.504 176.122 176.600 0.043 0.000 0.826 179 E CA -0.898 55.525 56.400 0.039 0.000 0.903 179 E CB 1.361 31.071 29.700 0.016 0.000 1.838 179 E HN 0.311 nan 8.360 nan 0.000 0.403 180 M N -0.402 119.213 119.600 0.025 0.000 3.039 180 M HA 0.377 4.857 4.480 0.000 0.000 0.442 180 M C -0.649 175.618 176.300 -0.056 0.000 1.408 180 M CA 0.172 55.477 55.300 0.008 0.000 0.804 180 M CB 0.846 33.488 32.600 0.070 0.000 1.471 180 M HN 0.480 nan 8.290 nan 0.000 0.516 181 E N -0.024 120.103 120.200 -0.122 0.000 2.783 181 E HA 0.333 4.684 4.350 0.000 0.000 0.205 181 E C 1.764 178.186 176.600 -0.296 0.000 0.955 181 E CA 0.730 57.002 56.400 -0.214 0.000 1.594 181 E CB -0.095 29.421 29.700 -0.307 0.000 1.686 181 E HN 0.280 nan 8.360 nan 0.000 0.902 182 A N 1.898 124.515 122.820 -0.339 0.000 1.883 182 A HA -0.335 3.985 4.320 0.000 0.000 0.222 182 A C 2.387 179.545 177.584 -0.709 0.000 1.339 182 A CA 3.224 54.900 52.037 -0.602 0.000 0.692 182 A CB -1.384 17.331 19.000 -0.474 0.000 0.845 182 A HN 0.329 nan 8.150 nan 0.000 0.467 183 A N -1.299 121.279 122.820 -0.405 0.000 1.986 183 A HA 0.063 4.383 4.320 0.000 0.000 0.220 183 A C 2.439 179.949 177.584 -0.122 0.000 1.171 183 A CA 2.327 54.234 52.037 -0.217 0.000 0.640 183 A CB -1.416 17.477 19.000 -0.178 0.000 0.811 183 A HN 1.030 nan 8.150 nan 0.000 0.451 184 G N -0.130 108.571 108.800 -0.165 0.000 2.394 184 G HA2 -0.081 3.879 3.960 0.000 0.000 0.214 184 G HA3 -0.081 3.879 3.960 0.000 0.000 0.214 184 G C 1.395 176.254 174.900 -0.069 0.000 1.176 184 G CA 0.947 45.989 45.100 -0.096 0.000 0.786 184 G HN 0.355 nan 8.290 nan 0.000 0.533 185 I N 0.302 120.780 120.570 -0.153 0.000 2.208 185 I HA -0.168 4.002 4.170 0.000 0.000 0.245 185 I C 2.524 178.719 176.117 0.130 0.000 1.097 185 I CA 1.058 62.314 61.300 -0.073 0.000 1.363 185 I CB -1.384 36.520 38.000 -0.161 0.000 1.051 185 I HN 0.321 nan 8.210 nan 0.000 0.413 186 Y N 0.844 121.158 120.300 0.024 0.000 2.224 186 Y HA -0.149 4.401 4.550 0.000 0.000 0.289 186 Y C 2.729 178.716 175.900 0.145 0.000 1.146 186 Y CA 0.438 58.583 58.100 0.075 0.000 1.182 186 Y CB -0.583 37.911 38.460 0.057 0.000 0.983 186 Y HN 0.218 nan 8.280 nan 0.000 0.524 187 G N -0.232 108.733 108.800 0.275 0.000 2.418 187 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 187 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 187 G C 1.669 176.631 174.900 0.103 0.000 1.158 187 G CA 1.111 46.299 45.100 0.148 0.000 0.771 187 G HN 0.235 nan 8.290 nan 0.000 0.545 188 V N 1.431 121.434 119.914 0.147 0.000 2.358 188 V HA -0.076 4.044 4.120 0.000 0.000 0.246 188 V C 3.319 179.575 176.094 0.270 0.000 1.047 188 V CA 1.878 64.319 62.300 0.235 0.000 1.035 188 V CB -0.743 31.151 31.823 0.119 0.000 0.658 188 V HN 0.466 nan 8.190 nan 0.000 0.452 189 A N 0.085 123.022 122.820 0.196 0.000 1.908 189 A HA -0.185 4.135 4.320 0.000 0.000 0.218 189 A C 2.396 180.069 177.584 0.147 0.000 1.181 189 A CA 2.347 54.486 52.037 0.170 0.000 0.627 189 A CB -0.764 18.330 19.000 0.156 0.000 0.818 189 A HN 0.578 nan 8.150 nan 0.000 0.445 190 A N -0.797 122.103 122.820 0.133 0.000 1.897 190 A HA -0.119 4.202 4.320 0.000 0.000 0.215 190 A C 2.057 179.636 177.584 -0.009 0.000 1.181 190 A CA 1.632 53.716 52.037 0.078 0.000 0.620 190 A CB -0.469 18.595 19.000 0.106 0.000 0.821 190 A HN 0.651 nan 8.150 nan 0.000 0.443 191 E N -1.253 118.922 120.200 -0.042 0.000 2.072 191 E HA -0.130 4.220 4.350 0.000 0.000 0.191 191 E C 0.679 177.050 176.600 -0.382 0.000 0.985 191 E CA 1.032 57.292 56.400 -0.233 0.000 0.801 191 E CB -0.095 29.436 29.700 -0.283 0.000 0.750 191 E HN 0.623 nan 8.360 nan 0.000 0.452 192 F N -0.182 119.764 119.950 -0.007 0.000 2.641 192 F HA 0.325 4.852 4.527 0.000 0.000 0.302 192 F C 0.847 176.653 175.800 0.010 0.000 1.098 192 F CA 0.379 58.380 58.000 0.001 0.000 1.318 192 F CB 1.087 40.088 39.000 0.002 0.000 1.035 192 F HN 0.053 nan 8.300 nan 0.000 0.551 193 G N 1.476 110.344 108.800 0.114 0.000 2.392 193 G HA2 0.089 4.049 3.960 0.000 0.000 0.290 193 G HA3 0.089 4.049 3.960 0.000 0.000 0.290 193 G C -0.134 174.824 174.900 0.097 0.000 1.032 193 G CA 0.066 45.217 45.100 0.085 0.000 1.269 193 G HN 0.780 nan 8.290 nan 0.000 0.511 194 A N 0.610 123.490 122.820 0.099 0.000 2.567 194 A HA 0.950 5.271 4.320 0.000 0.000 0.289 194 A C -0.335 177.291 177.584 0.070 0.000 1.177 194 A CA -0.766 51.321 52.037 0.083 0.000 0.694 194 A CB 1.272 20.325 19.000 0.090 0.000 1.292 194 A HN 0.585 nan 8.150 nan 0.000 0.425 195 K N -0.348 120.086 120.400 0.056 0.000 2.259 195 K HA 0.765 5.085 4.320 0.000 0.000 0.252 195 K C -0.676 175.954 176.600 0.050 0.000 0.936 195 K CA -0.377 55.934 56.287 0.040 0.000 0.810 195 K CB 2.380 34.894 32.500 0.024 0.000 1.143 195 K HN 1.036 nan 8.250 nan 0.000 0.427 196 A N 2.113 124.962 122.820 0.049 0.000 2.556 196 A HA 0.820 5.140 4.320 0.000 0.000 0.294 196 A C -2.014 175.635 177.584 0.109 0.000 1.091 196 A CA -0.680 51.423 52.037 0.111 0.000 0.704 196 A CB 1.531 20.663 19.000 0.220 0.000 1.300 196 A HN 0.549 nan 8.150 nan 0.000 0.406 197 L N 0.173 121.503 121.223 0.179 0.000 2.513 197 L HA 0.754 5.094 4.340 0.000 0.000 0.261 197 L C -0.930 176.059 176.870 0.197 0.000 0.945 197 L CA 0.255 55.204 54.840 0.182 0.000 0.848 197 L CB 2.445 44.529 42.059 0.043 0.000 1.334 197 L HN 0.645 nan 8.230 nan 0.000 0.407 198 T N 5.950 120.647 114.554 0.239 0.000 2.779 198 T HA 0.690 5.041 4.350 0.000 0.000 0.280 198 T C -0.366 174.361 174.700 0.046 0.000 0.987 198 T CA -0.082 62.068 62.100 0.084 0.000 0.966 198 T CB 0.666 69.518 68.868 -0.027 0.000 0.933 198 T HN 0.435 nan 8.240 nan 0.000 0.442 199 I N 2.398 122.966 120.570 -0.003 0.000 2.465 199 I HA 0.542 4.712 4.170 0.000 0.000 0.291 199 I C -0.392 175.694 176.117 -0.051 0.000 1.014 199 I CA -0.714 60.567 61.300 -0.031 0.000 1.093 199 I CB 1.649 39.610 38.000 -0.065 0.000 1.267 199 I HN 0.559 nan 8.210 nan 0.000 0.431 200 C N 2.940 122.214 119.300 -0.044 0.000 2.889 200 C HA 0.627 5.088 4.460 0.000 0.000 0.307 200 C C 0.102 175.063 174.990 -0.049 0.000 1.251 200 C CA -0.429 58.561 59.018 -0.046 0.000 1.593 200 C CB 2.349 30.078 27.740 -0.019 0.000 2.104 200 C HN 0.687 nan 8.230 nan 0.000 0.476 201 T N 1.753 116.281 114.554 -0.045 0.000 2.770 201 T HA 0.314 4.664 4.350 0.000 0.000 0.283 201 T C -0.160 174.542 174.700 0.003 0.000 0.988 201 T CA -0.250 61.836 62.100 -0.023 0.000 0.957 201 T CB 0.981 69.837 68.868 -0.020 0.000 0.930 201 T HN 0.469 nan 8.240 nan 0.000 0.443 202 V N 4.005 123.919 119.914 -0.001 0.000 2.479 202 V HA -0.035 4.085 4.120 0.000 0.000 0.284 202 V C 1.658 177.759 176.094 0.011 0.000 0.981 202 V CA 0.537 62.832 62.300 -0.009 0.000 1.139 202 V CB 0.221 32.036 31.823 -0.013 0.000 0.947 202 V HN 1.085 nan 8.190 nan 0.000 0.468 203 S N 3.100 118.808 115.700 0.012 0.000 2.395 203 S HA -0.006 4.464 4.470 0.000 0.000 0.225 203 S C 0.613 175.227 174.600 0.024 0.000 1.027 203 S CA 0.974 59.194 58.200 0.034 0.000 0.965 203 S CB 0.020 63.251 63.200 0.051 0.000 0.812 203 S HN 1.000 nan 8.310 nan 0.000 0.482 204 D N -1.336 119.059 120.400 -0.008 0.000 2.671 204 D HA 0.131 4.771 4.640 0.000 0.000 0.273 204 D C -1.533 174.736 176.300 -0.052 0.000 1.264 204 D CA -0.598 53.399 54.000 -0.006 0.000 0.788 204 D CB 0.457 41.254 40.800 -0.006 0.000 1.324 204 D HN 0.143 nan 8.370 nan 0.000 0.424 205 H N 0.830 119.841 119.070 -0.098 0.000 2.504 205 H HA 0.347 4.903 4.556 0.000 0.000 0.322 205 H C 0.932 176.127 175.328 -0.223 0.000 1.055 205 H CA -0.423 55.544 56.048 -0.134 0.000 1.231 205 H CB 1.542 31.256 29.762 -0.081 0.000 1.417 205 H HN 0.410 nan 8.280 nan 0.000 0.472 206 I N 3.261 123.668 120.570 -0.271 0.000 2.454 206 I HA -0.226 3.945 4.170 0.000 0.000 0.254 206 I C 2.072 178.030 176.117 -0.265 0.000 1.156 206 I CA 0.555 61.589 61.300 -0.444 0.000 1.433 206 I CB 0.062 37.589 38.000 -0.788 0.000 1.082 206 I HN 0.396 nan 8.210 nan 0.000 0.432 207 R N 0.540 121.123 120.500 0.139 0.000 2.048 207 R HA -0.022 4.318 4.340 0.000 0.000 0.224 207 R C 2.447 178.877 176.300 0.216 0.000 1.163 207 R CA 2.004 58.191 56.100 0.145 0.000 0.956 207 R CB -1.528 28.846 30.300 0.123 0.000 0.849 207 R HN 0.387 nan 8.270 nan 0.000 0.435 208 T N -2.214 112.374 114.554 0.056 0.000 2.962 208 T HA -0.114 4.236 4.350 0.000 0.000 0.270 208 T C 0.062 174.896 174.700 0.222 0.000 1.088 208 T CA 1.109 63.231 62.100 0.037 0.000 1.127 208 T CB -0.264 68.522 68.868 -0.137 0.000 0.883 208 T HN 0.456 nan 8.240 nan 0.000 0.493 209 H N 0.751 119.819 119.070 -0.003 0.000 3.022 209 H HA -0.094 4.462 4.556 0.000 0.000 0.258 209 H C -0.471 174.869 175.328 0.019 0.000 1.212 209 H CA 0.623 56.675 56.048 0.007 0.000 1.126 209 H CB -2.449 27.317 29.762 0.007 0.000 1.267 209 H HN 0.661 nan 8.280 nan 0.000 0.345 210 E N 1.187 121.452 120.200 0.107 0.000 2.152 210 E HA 0.242 4.593 4.350 0.000 0.000 0.285 210 E C 0.309 176.946 176.600 0.061 0.000 1.043 210 E CA -0.464 55.981 56.400 0.074 0.000 0.839 210 E CB 0.930 30.662 29.700 0.053 0.000 1.069 210 E HN 0.228 nan 8.360 nan 0.000 0.399 211 Q N 0.638 120.472 119.800 0.057 0.000 2.162 211 Q HA 0.209 4.549 4.340 0.000 0.000 0.197 211 Q C -0.288 175.737 176.000 0.042 0.000 1.013 211 Q CA -0.266 55.567 55.803 0.050 0.000 1.040 211 Q CB 0.539 29.311 28.738 0.057 0.000 1.114 211 Q HN 0.344 nan 8.270 nan 0.000 0.547 212 T N 0.958 115.535 114.554 0.038 0.000 2.933 212 T HA 0.151 4.502 4.350 0.000 0.000 0.263 212 T C 0.036 174.749 174.700 0.022 0.000 0.925 212 T CA 0.053 62.172 62.100 0.031 0.000 1.156 212 T CB -0.500 68.386 68.868 0.029 0.000 0.916 212 T HN 0.421 nan 8.240 nan 0.000 0.601 213 T N 2.098 116.665 114.554 0.023 0.000 2.937 213 T HA 0.689 5.040 4.350 0.000 0.000 0.283 213 T C 0.201 174.908 174.700 0.013 0.000 1.012 213 T CA 0.387 62.497 62.100 0.016 0.000 0.997 213 T CB 0.729 69.609 68.868 0.019 0.000 1.136 213 T HN 1.104 nan 8.240 nan 0.000 0.551 214 A N 0.236 123.061 122.820 0.008 0.000 6.560 214 A HA 0.147 4.467 4.320 0.000 0.000 0.337 214 A C 1.156 178.741 177.584 0.003 0.000 1.915 214 A CA 0.449 52.491 52.037 0.007 0.000 0.634 214 A CB -1.721 17.287 19.000 0.012 0.000 1.742 214 A HN 2.018 nan 8.150 nan 0.000 0.412 215 A N -0.557 122.265 122.820 0.003 0.000 2.258 215 A HA 0.348 4.668 4.320 0.000 0.000 0.206 215 A C 0.973 178.562 177.584 0.009 0.000 1.222 215 A CA 1.675 53.712 52.037 -0.000 0.000 0.822 215 A CB -0.582 18.420 19.000 0.002 0.000 0.804 215 A HN 0.774 nan 8.150 nan 0.000 0.483 216 E N -0.024 120.187 120.200 0.017 0.000 2.463 216 E HA 0.030 4.380 4.350 0.000 0.000 0.191 216 E C 1.437 178.061 176.600 0.040 0.000 1.083 216 E CA 0.202 56.622 56.400 0.033 0.000 0.872 216 E CB -0.099 29.622 29.700 0.035 0.000 0.966 216 E HN 0.584 nan 8.360 nan 0.000 0.491 217 R N -0.415 120.093 120.500 0.013 0.000 2.310 217 R HA 0.090 4.431 4.340 0.000 0.000 0.202 217 R C 1.657 177.946 176.300 -0.020 0.000 0.933 217 R CA 0.316 56.415 56.100 -0.002 0.000 1.054 217 R CB 0.311 30.576 30.300 -0.059 0.000 0.985 217 R HN 0.221 nan 8.270 nan 0.000 0.489 218 Q N 0.033 119.840 119.800 0.012 0.000 2.514 218 Q HA 0.036 4.376 4.340 0.000 0.000 0.191 218 Q C 1.430 177.534 176.000 0.174 0.000 0.968 218 Q CA 0.536 56.360 55.803 0.036 0.000 0.852 218 Q CB 0.296 29.042 28.738 0.013 0.000 1.051 218 Q HN 0.005 nan 8.270 nan 0.000 0.604 219 T N 1.011 115.648 114.554 0.138 0.000 2.649 219 T HA -0.230 4.121 4.350 0.000 0.000 0.268 219 T C 1.760 176.556 174.700 0.161 0.000 1.036 219 T CA 2.159 64.349 62.100 0.150 0.000 1.157 219 T CB -0.662 68.264 68.868 0.098 0.000 0.861 219 T HN 0.430 nan 8.240 nan 0.000 0.445 220 T N 1.415 116.051 114.554 0.136 0.000 2.737 220 T HA -0.025 4.326 4.350 0.000 0.000 0.265 220 T C 1.544 176.325 174.700 0.135 0.000 1.038 220 T CA 1.068 63.236 62.100 0.112 0.000 1.144 220 T CB -0.562 68.359 68.868 0.090 0.000 0.866 220 T HN 0.404 nan 8.240 nan 0.000 0.434 221 F N 2.832 122.803 119.950 0.034 0.000 2.333 221 F HA -0.096 4.432 4.527 0.000 0.000 0.300 221 F C 1.887 177.733 175.800 0.077 0.000 1.083 221 F CA 0.796 58.812 58.000 0.027 0.000 1.395 221 F CB -0.363 38.628 39.000 -0.016 0.000 1.056 221 F HN 0.076 nan 8.300 nan 0.000 0.529 222 N N 0.376 119.294 118.700 0.363 0.000 2.250 222 N HA -0.143 4.597 4.740 0.000 0.000 0.181 222 N C 1.432 177.034 175.510 0.153 0.000 1.017 222 N CA 1.310 54.600 53.050 0.400 0.000 0.866 222 N CB -0.554 38.245 38.487 0.520 0.000 0.985 222 N HN 0.357 nan 8.380 nan 0.000 0.429 223 D N 1.559 122.019 120.400 0.099 0.000 2.116 223 D HA -0.196 4.444 4.640 0.000 0.000 0.193 223 D C 1.910 178.175 176.300 -0.058 0.000 0.998 223 D CA 0.819 54.840 54.000 0.036 0.000 0.836 223 D CB -0.198 40.621 40.800 0.032 0.000 0.951 223 D HN 0.282 nan 8.370 nan 0.000 0.449 224 M N 0.530 120.053 119.600 -0.127 0.000 2.080 224 M HA -0.196 4.284 4.480 0.000 0.000 0.260 224 M C 1.839 177.972 176.300 -0.278 0.000 1.068 224 M CA 1.510 56.683 55.300 -0.212 0.000 1.109 224 M CB 0.052 32.462 32.600 -0.317 0.000 1.342 224 M HN -0.109 nan 8.290 nan 0.000 0.405 225 I N 0.621 120.967 120.570 -0.374 0.000 2.226 225 I HA -0.231 3.939 4.170 0.000 0.000 0.245 225 I C 2.375 178.197 176.117 -0.491 0.000 1.100 225 I CA 1.420 62.397 61.300 -0.537 0.000 1.374 225 I CB -1.608 35.859 38.000 -0.887 0.000 1.057 225 I HN 0.344 nan 8.210 nan 0.000 0.413 226 K N 1.587 121.813 120.400 -0.291 0.000 2.032 226 K HA -0.100 4.221 4.320 0.000 0.000 0.209 226 K C 2.034 178.562 176.600 -0.121 0.000 1.048 226 K CA 1.450 57.671 56.287 -0.110 0.000 0.927 226 K CB -0.494 32.052 32.500 0.076 0.000 0.712 226 K HN 0.236 nan 8.250 nan 0.000 0.441 227 I N 0.254 120.759 120.570 -0.108 0.000 2.127 227 I HA -0.318 3.852 4.170 0.000 0.000 0.241 227 I C 2.272 178.315 176.117 -0.123 0.000 1.075 227 I CA 1.377 62.623 61.300 -0.089 0.000 1.334 227 I CB -0.485 37.468 38.000 -0.078 0.000 1.040 227 I HN 0.257 nan 8.210 nan 0.000 0.405 228 A N 0.973 123.690 122.820 -0.172 0.000 1.883 228 A HA -0.196 4.125 4.320 0.000 0.000 0.217 228 A C 2.311 179.775 177.584 -0.199 0.000 1.186 228 A CA 1.602 53.535 52.037 -0.173 0.000 0.624 228 A CB -0.940 17.939 19.000 -0.201 0.000 0.822 228 A HN 0.386 nan 8.150 nan 0.000 0.444 229 L N -0.808 120.228 121.223 -0.312 0.000 2.017 229 L HA -0.164 4.176 4.340 0.000 0.000 0.208 229 L C 2.674 179.408 176.870 -0.226 0.000 1.073 229 L CA 1.349 55.929 54.840 -0.433 0.000 0.745 229 L CB -0.579 40.894 42.059 -0.977 0.000 0.894 229 L HN 0.346 nan 8.230 nan 0.000 0.432 230 E N 0.026 120.155 120.200 -0.119 0.000 2.150 230 E HA -0.164 4.186 4.350 0.000 0.000 0.193 230 E C 2.364 178.960 176.600 -0.006 0.000 0.985 230 E CA 1.477 57.889 56.400 0.020 0.000 0.814 230 E CB -0.189 29.539 29.700 0.047 0.000 0.752 230 E HN 0.546 nan 8.360 nan 0.000 0.466 231 S N 0.334 116.006 115.700 -0.047 0.000 2.399 231 S HA -0.105 4.366 4.470 0.000 0.000 0.231 231 S C 2.244 176.824 174.600 -0.034 0.000 1.022 231 S CA 1.141 59.313 58.200 -0.045 0.000 0.983 231 S CB -0.555 62.606 63.200 -0.064 0.000 0.803 231 S HN 0.046 nan 8.310 nan 0.000 0.480 232 V N 2.386 122.278 119.914 -0.035 0.000 2.295 232 V HA -0.119 4.002 4.120 0.000 0.000 0.246 232 V C 2.610 178.713 176.094 0.015 0.000 1.049 232 V CA 1.836 64.128 62.300 -0.014 0.000 1.024 232 V CB -0.906 30.905 31.823 -0.020 0.000 0.648 232 V HN 0.478 nan 8.190 nan 0.000 0.447 233 L N -0.897 120.349 121.223 0.039 0.000 2.042 233 L HA -0.219 4.121 4.340 0.000 0.000 0.210 233 L C 2.472 179.361 176.870 0.033 0.000 1.076 233 L CA 1.265 56.141 54.840 0.059 0.000 0.749 233 L CB -0.694 41.424 42.059 0.099 0.000 0.893 233 L HN 0.293 nan 8.230 nan 0.000 0.432 234 L N 0.142 121.376 121.223 0.018 0.000 2.042 234 L HA -0.129 4.212 4.340 0.000 0.000 0.210 234 L C 2.671 179.539 176.870 -0.002 0.000 1.076 234 L CA 2.086 56.928 54.840 0.004 0.000 0.749 234 L CB -1.537 40.516 42.059 -0.011 0.000 0.893 234 L HN 0.210 nan 8.230 nan 0.000 0.432 235 G N -1.134 107.662 108.800 -0.007 0.000 2.422 235 G HA2 -0.238 3.723 3.960 0.000 0.000 0.218 235 G HA3 -0.238 3.723 3.960 0.000 0.000 0.218 235 G C 1.285 176.189 174.900 0.006 0.000 1.146 235 G CA 0.797 45.893 45.100 -0.008 0.000 0.769 235 G HN 0.371 nan 8.290 nan 0.000 0.547 236 D N 1.051 121.460 120.400 0.015 0.000 2.178 236 D HA 0.064 4.705 4.640 0.000 0.000 0.202 236 D C 1.962 178.273 176.300 0.019 0.000 0.974 236 D CA 1.414 55.427 54.000 0.022 0.000 0.841 236 D CB -0.043 40.775 40.800 0.031 0.000 0.953 236 D HN 0.479 nan 8.370 nan 0.000 0.478 237 K N 0.000 120.410 120.400 0.017 0.000 2.780 237 K HA 0.000 4.320 4.320 0.000 0.000 0.191 237 K CA 0.000 56.296 56.287 0.014 0.000 0.838 237 K CB 0.000 32.508 32.500 0.014 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543