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 1yfj_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLGAIAYTGN KQSLLPELKS HFPKYNRFVD LFCGGLSVSL NVNGPVLAND DATA SEQUENCE IQEPIIEMYK RLINVSWDDV LKVIKQYKLS KTSKEEFLKL REDYNKTRDP DATA SEQUENCE LLLYVLHFHG FSNMIRINDK GNFTTPFGKR TINKNSEKRF NHFKQNCDKI DATA SEQUENCE IFSSLHFKDV KILDGDFVYV DPPYLITVAD YNKFWSEDEE KDLLNLLDSL DATA SEQUENCE NDRGIKFGLS NVLEHHGKEN TLLKEWSKKY NVKHLXXXXX XXXXXXXXXX DATA SEQUENCE XTDEVYIFN 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 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 L N 0.437 121.504 121.223 -0.260 0.000 2.466 2 L HA 0.859 5.199 4.340 -0.000 0.000 0.257 2 L C 1.197 178.123 176.870 0.094 0.000 1.189 2 L CA -0.216 54.555 54.840 -0.114 0.000 0.813 2 L CB 0.996 42.937 42.059 -0.196 0.000 1.118 2 L HN 0.618 nan 8.230 nan 0.000 0.471 3 G N -0.784 108.100 108.800 0.139 0.000 2.597 3 G HA2 0.499 4.459 3.960 -0.000 0.000 0.317 3 G HA3 0.499 4.459 3.960 -0.000 0.000 0.317 3 G C 0.516 175.545 174.900 0.215 0.000 1.230 3 G CA 0.036 45.235 45.100 0.165 0.000 0.996 3 G HN 0.766 nan 8.290 nan 0.000 0.490 4 A N -0.336 122.594 122.820 0.183 0.000 1.908 4 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 4 A C 1.216 178.943 177.584 0.239 0.000 1.181 4 A CA 1.829 53.986 52.037 0.200 0.000 0.627 4 A CB -0.799 18.217 19.000 0.026 0.000 0.818 4 A HN 1.170 nan 8.150 nan 0.000 0.445 5 I N -6.118 114.583 120.570 0.219 0.000 3.095 5 I HA 0.741 4.911 4.170 -0.000 0.000 0.310 5 I C -0.056 176.242 176.117 0.303 0.000 1.196 5 I CA -1.237 60.226 61.300 0.272 0.000 0.985 5 I CB 1.831 39.887 38.000 0.093 0.000 1.250 5 I HN 0.094 nan 8.210 nan 0.000 0.446 6 A N 2.463 125.485 122.820 0.336 0.000 2.498 6 A HA 0.439 4.759 4.320 -0.000 0.000 0.239 6 A C -1.200 176.614 177.584 0.383 0.000 1.068 6 A CA 0.660 52.865 52.037 0.280 0.000 0.766 6 A CB -0.160 18.957 19.000 0.197 0.000 1.003 6 A HN 0.746 nan 8.150 nan 0.000 0.497 7 Y N 0.438 120.831 120.300 0.154 0.000 2.348 7 Y HA 0.272 4.822 4.550 -0.000 0.000 0.321 7 Y C 0.224 176.230 175.900 0.176 0.000 1.163 7 Y CA -0.231 57.974 58.100 0.175 0.000 1.070 7 Y CB 1.479 40.044 38.460 0.174 0.000 1.250 7 Y HN 0.750 nan 8.280 nan 0.000 0.425 8 T N 4.412 118.930 114.554 -0.060 0.000 2.849 8 T HA 0.315 4.665 4.350 -0.000 0.000 0.289 8 T C 1.031 175.825 174.700 0.157 0.000 1.010 8 T CA 1.872 63.972 62.100 -0.000 0.000 1.161 8 T CB -0.091 68.694 68.868 -0.139 0.000 0.989 8 T HN 1.328 nan 8.240 nan 0.000 0.523 9 G N 3.278 112.171 108.800 0.154 0.000 2.160 9 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 9 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 9 G C 0.135 175.175 174.900 0.235 0.000 1.008 9 G CA 0.104 45.318 45.100 0.190 0.000 0.724 9 G HN 1.100 nan 8.290 nan 0.000 0.514 10 N N -0.845 118.008 118.700 0.256 0.000 2.326 10 N HA 0.473 5.213 4.740 -0.000 0.000 0.239 10 N C 0.709 176.331 175.510 0.188 0.000 1.301 10 N CA -0.124 53.074 53.050 0.247 0.000 0.909 10 N CB 0.512 39.145 38.487 0.243 0.000 1.156 10 N HN 0.001 nan 8.380 nan 0.000 0.462 11 K N 0.097 120.596 120.400 0.164 0.000 2.618 11 K HA 0.103 4.423 4.320 -0.000 0.000 0.207 11 K C 0.536 177.188 176.600 0.086 0.000 1.058 11 K CA -0.051 56.318 56.287 0.137 0.000 1.086 11 K CB 0.156 32.750 32.500 0.157 0.000 0.827 11 K HN 0.635 nan 8.250 nan 0.000 0.481 12 Q N 0.424 120.273 119.800 0.083 0.000 2.173 12 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 12 Q C 1.894 177.909 176.000 0.025 0.000 0.989 12 Q CA 2.397 58.230 55.803 0.049 0.000 0.872 12 Q CB 0.079 28.848 28.738 0.052 0.000 0.909 12 Q HN 0.362 nan 8.270 nan 0.000 0.420 13 S N -0.628 115.093 115.700 0.035 0.000 2.456 13 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 13 S C 1.785 176.391 174.600 0.011 0.000 1.035 13 S CA 0.022 58.233 58.200 0.019 0.000 0.940 13 S CB -0.166 63.051 63.200 0.027 0.000 0.799 13 S HN 0.287 nan 8.310 nan 0.000 0.508 14 L N 1.644 122.884 121.223 0.030 0.000 2.478 14 L HA 0.155 4.495 4.340 -0.000 0.000 0.223 14 L C 3.196 180.048 176.870 -0.030 0.000 1.140 14 L CA 0.737 55.588 54.840 0.018 0.000 0.842 14 L CB -1.152 40.946 42.059 0.065 0.000 0.953 14 L HN 0.401 nan 8.230 nan 0.000 0.452 15 L N -0.102 121.103 121.223 -0.030 0.000 2.013 15 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 15 L C 0.604 177.387 176.870 -0.145 0.000 1.073 15 L CA 2.443 57.241 54.840 -0.069 0.000 0.753 15 L CB -2.719 39.316 42.059 -0.040 0.000 0.890 15 L HN 0.247 nan 8.230 nan 0.000 0.432 16 P HA -0.055 nan 4.420 nan 0.000 0.214 16 P C 1.982 179.160 177.300 -0.204 0.000 1.163 16 P CA 2.365 65.375 63.100 -0.151 0.000 0.883 16 P CB -0.149 31.491 31.700 -0.099 0.000 0.788 17 E N 0.234 120.344 120.200 -0.149 0.000 2.038 17 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 17 E C 2.016 178.479 176.600 -0.229 0.000 1.000 17 E CA 1.797 58.114 56.400 -0.137 0.000 0.803 17 E CB -1.849 27.823 29.700 -0.046 0.000 0.750 17 E HN 0.176 nan 8.360 nan 0.000 0.448 18 L N 0.140 121.202 121.223 -0.269 0.000 2.042 18 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 18 L C 3.281 179.593 176.870 -0.930 0.000 1.076 18 L CA 2.108 56.673 54.840 -0.458 0.000 0.749 18 L CB -0.845 40.980 42.059 -0.391 0.000 0.893 18 L HN 0.482 nan 8.230 nan 0.000 0.432 19 K N 0.289 120.109 120.400 -0.967 0.000 2.520 19 K HA -0.127 4.193 4.320 -0.000 0.000 0.197 19 K C 2.006 178.038 176.600 -0.948 0.000 1.044 19 K CA 1.733 57.278 56.287 -1.236 0.000 0.938 19 K CB -1.495 30.673 32.500 -0.553 0.000 0.767 19 K HN 0.641 nan 8.250 nan 0.000 0.481 20 S N 0.362 115.548 115.700 -0.857 0.000 2.527 20 S HA -0.016 4.454 4.470 -0.000 0.000 0.222 20 S C 1.550 175.609 174.600 -0.901 0.000 0.985 20 S CA 0.582 58.297 58.200 -0.807 0.000 0.921 20 S CB -0.201 62.501 63.200 -0.829 0.000 0.772 20 S HN 0.790 nan 8.310 nan 0.000 0.529 21 H N -0.307 118.474 119.070 -0.482 0.000 2.592 21 H HA 0.277 4.833 4.556 -0.000 0.000 0.279 21 H C -0.861 174.417 175.328 -0.083 0.000 1.089 21 H CA -0.626 55.221 56.048 -0.335 0.000 1.150 21 H CB 0.067 29.544 29.762 -0.475 0.000 1.575 21 H HN 0.317 nan 8.280 nan 0.000 0.547 22 F N 4.207 124.010 119.950 -0.245 0.000 2.420 22 F HA 0.314 4.841 4.527 -0.000 0.000 0.352 22 F C -1.298 174.295 175.800 -0.345 0.000 1.108 22 F CA -3.487 54.236 58.000 -0.462 0.000 1.162 22 F CB 0.503 39.326 39.000 -0.295 0.000 1.118 22 F HN 0.045 nan 8.300 nan 0.000 0.510 23 P HA 0.336 nan 4.420 nan 0.000 0.293 23 P C -0.598 176.665 177.300 -0.063 0.000 1.304 23 P CA -0.556 62.505 63.100 -0.065 0.000 0.767 23 P CB 0.517 32.218 31.700 0.001 0.000 1.247 24 K N -0.456 119.914 120.400 -0.050 0.000 2.319 24 K HA 0.395 4.715 4.320 -0.000 0.000 0.265 24 K C -0.115 176.502 176.600 0.029 0.000 1.000 24 K CA 0.239 56.456 56.287 -0.116 0.000 0.943 24 K CB -0.608 31.860 32.500 -0.053 0.000 0.950 24 K HN 0.780 nan 8.250 nan 0.000 0.485 25 Y N -2.427 117.900 120.300 0.044 0.000 2.583 25 Y HA 0.384 4.934 4.550 -0.000 0.000 0.330 25 Y C -0.031 175.912 175.900 0.073 0.000 1.185 25 Y CA -1.709 56.436 58.100 0.075 0.000 1.107 25 Y CB 0.426 38.958 38.460 0.120 0.000 1.344 25 Y HN 0.512 nan 8.280 nan 0.000 0.463 26 N N 0.999 119.898 118.700 0.331 0.000 2.446 26 N HA 0.148 4.888 4.740 -0.000 0.000 0.179 26 N C -0.363 175.296 175.510 0.250 0.000 1.054 26 N CA 0.436 53.621 53.050 0.226 0.000 0.905 26 N CB 0.326 38.891 38.487 0.129 0.000 0.973 26 N HN 0.605 nan 8.380 nan 0.000 0.448 27 R N -0.340 120.318 120.500 0.262 0.000 2.579 27 R HA 0.188 4.528 4.340 -0.000 0.000 0.260 27 R C -2.042 174.155 176.300 -0.171 0.000 1.103 27 R CA -0.630 55.525 56.100 0.092 0.000 0.942 27 R CB 0.458 30.782 30.300 0.041 0.000 1.251 27 R HN -0.069 nan 8.270 nan 0.000 0.450 28 F N 5.023 124.730 119.950 -0.404 0.000 2.385 28 F HA 0.425 4.952 4.527 -0.000 0.000 0.360 28 F C -0.864 174.776 175.800 -0.267 0.000 1.122 28 F CA -0.501 57.184 58.000 -0.525 0.000 1.090 28 F CB 1.344 40.048 39.000 -0.493 0.000 1.150 28 F HN 0.139 nan 8.300 nan 0.000 0.472 29 V N 5.875 125.589 119.914 -0.334 0.000 2.304 29 V HA 0.141 4.260 4.120 -0.000 0.000 0.269 29 V C -0.483 175.538 176.094 -0.122 0.000 1.036 29 V CA -0.620 61.584 62.300 -0.159 0.000 0.840 29 V CB 0.908 32.611 31.823 -0.200 0.000 1.036 29 V HN 0.586 nan 8.190 nan 0.000 0.466 30 D N 4.298 124.799 120.400 0.169 0.000 2.500 30 D HA 0.188 4.828 4.640 -0.000 0.000 0.219 30 D C 0.775 177.143 176.300 0.113 0.000 1.137 30 D CA -0.374 53.801 54.000 0.291 0.000 0.946 30 D CB 1.221 42.251 40.800 0.382 0.000 1.022 30 D HN 0.299 nan 8.370 nan 0.000 0.518 31 L N 2.633 123.878 121.223 0.036 0.000 2.201 31 L HA 0.063 4.403 4.340 -0.000 0.000 0.212 31 L C 0.613 177.288 176.870 -0.324 0.000 1.105 31 L CA 1.247 56.006 54.840 -0.135 0.000 0.775 31 L CB -0.225 41.736 42.059 -0.163 0.000 0.913 31 L HN 0.325 nan 8.230 nan 0.000 0.440 32 F N -1.952 117.941 119.950 -0.095 0.000 2.679 32 F HA 0.193 4.720 4.527 -0.000 0.000 0.354 32 F C 1.760 177.514 175.800 -0.077 0.000 1.423 32 F CA -0.769 57.151 58.000 -0.133 0.000 1.141 32 F CB -0.940 37.908 39.000 -0.254 0.000 1.168 32 F HN 0.081 nan 8.300 nan 0.000 0.530 33 C N -0.911 118.447 119.300 0.096 0.000 2.396 33 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 33 C C 2.344 177.315 174.990 -0.032 0.000 1.229 33 C CA 0.516 59.582 59.018 0.079 0.000 1.801 33 C CB -1.362 26.433 27.740 0.091 0.000 2.050 33 C HN 0.884 nan 8.230 nan 0.000 0.491 34 G N 1.161 109.890 108.800 -0.119 0.000 2.698 34 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.346 34 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.346 34 G C 1.185 175.642 174.900 -0.738 0.000 1.287 34 G CA 1.223 45.996 45.100 -0.544 0.000 0.990 34 G HN 1.531 nan 8.290 nan 0.000 0.545 35 G N -0.704 107.397 108.800 -1.165 0.000 2.653 35 G HA2 0.278 4.238 3.960 -0.000 0.000 0.212 35 G HA3 0.278 4.238 3.960 -0.000 0.000 0.212 35 G C 1.180 176.003 174.900 -0.128 0.000 1.138 35 G CA 1.204 46.010 45.100 -0.491 0.000 0.782 35 G HN 1.647 nan 8.290 nan 0.000 0.535 36 L N -0.445 120.707 121.223 -0.118 0.000 5.081 36 L HA -0.306 4.034 4.340 -0.000 0.000 0.423 36 L C 2.520 179.378 176.870 -0.020 0.000 1.019 36 L CA 0.628 55.422 54.840 -0.077 0.000 1.223 36 L CB -2.189 39.774 42.059 -0.160 0.000 1.940 36 L HN 0.476 nan 8.230 nan 0.000 0.675 37 S N -0.751 114.962 115.700 0.021 0.000 2.423 37 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 37 S C 1.429 176.035 174.600 0.011 0.000 1.028 37 S CA 1.684 59.914 58.200 0.050 0.000 1.000 37 S CB -0.189 63.057 63.200 0.077 0.000 0.797 37 S HN 0.387 nan 8.310 nan 0.000 0.487 38 V N 0.997 120.903 119.914 -0.014 0.000 2.391 38 V HA -0.005 4.115 4.120 -0.000 0.000 0.237 38 V C 2.808 178.779 176.094 -0.205 0.000 1.046 38 V CA 1.452 63.698 62.300 -0.090 0.000 1.053 38 V CB -1.351 30.437 31.823 -0.059 0.000 0.704 38 V HN 0.497 nan 8.190 nan 0.000 0.475 39 S N 0.633 116.223 115.700 -0.184 0.000 2.372 39 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 39 S C 1.943 176.385 174.600 -0.264 0.000 1.044 39 S CA 1.898 59.940 58.200 -0.263 0.000 1.050 39 S CB -0.526 62.574 63.200 -0.166 0.000 0.901 39 S HN 0.418 nan 8.310 nan 0.000 0.447 40 L N 1.242 122.355 121.223 -0.182 0.000 2.131 40 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 40 L C 1.165 177.931 176.870 -0.173 0.000 1.092 40 L CA 0.917 55.637 54.840 -0.200 0.000 0.759 40 L CB -0.428 41.551 42.059 -0.133 0.000 0.903 40 L HN 0.314 nan 8.230 nan 0.000 0.435 41 N N -0.130 118.502 118.700 -0.114 0.000 2.279 41 N HA 0.094 4.834 4.740 -0.000 0.000 0.226 41 N C -0.069 175.372 175.510 -0.116 0.000 1.126 41 N CA 0.160 53.171 53.050 -0.066 0.000 0.846 41 N CB 0.843 39.332 38.487 0.004 0.000 1.050 41 N HN 0.160 nan 8.380 nan 0.000 0.502 42 V N -2.534 117.252 119.914 -0.214 0.000 3.019 42 V HA 0.476 4.596 4.120 -0.000 0.000 0.317 42 V C 0.118 176.154 176.094 -0.097 0.000 1.094 42 V CA -1.221 60.961 62.300 -0.197 0.000 1.000 42 V CB 1.825 33.273 31.823 -0.624 0.000 1.060 42 V HN -0.037 nan 8.190 nan 0.000 0.443 43 N N 1.667 120.409 118.700 0.070 0.000 2.475 43 N HA 0.293 5.033 4.740 -0.000 0.000 0.267 43 N C 0.403 176.023 175.510 0.184 0.000 1.169 43 N CA 0.436 53.544 53.050 0.096 0.000 0.947 43 N CB 1.524 40.058 38.487 0.078 0.000 1.061 43 N HN 1.081 nan 8.380 nan 0.000 0.466 44 G N 2.688 111.529 108.800 0.069 0.000 2.640 44 G HA2 0.210 4.170 3.960 -0.000 0.000 0.269 44 G HA3 0.210 4.170 3.960 -0.000 0.000 0.269 44 G C -2.272 172.727 174.900 0.166 0.000 1.267 44 G CA -0.610 44.532 45.100 0.069 0.000 0.979 44 G HN 0.336 nan 8.290 nan 0.000 0.513 45 P HA 0.363 nan 4.420 nan 0.000 0.272 45 P C -0.740 176.575 177.300 0.024 0.000 1.230 45 P CA -0.353 62.766 63.100 0.032 0.000 0.788 45 P CB 1.250 32.966 31.700 0.026 0.000 0.949 46 V N 2.698 122.575 119.914 -0.062 0.000 2.577 46 V HA 0.291 4.411 4.120 -0.000 0.000 0.303 46 V C -0.523 175.495 176.094 -0.128 0.000 1.042 46 V CA -0.662 61.591 62.300 -0.077 0.000 0.872 46 V CB 1.770 33.489 31.823 -0.173 0.000 0.998 46 V HN 0.336 nan 8.190 nan 0.000 0.423 47 L N 5.116 126.302 121.223 -0.061 0.000 2.264 47 L HA 0.842 5.182 4.340 -0.000 0.000 0.287 47 L C 0.343 177.177 176.870 -0.061 0.000 1.039 47 L CA -0.152 54.638 54.840 -0.083 0.000 0.829 47 L CB 0.772 42.803 42.059 -0.046 0.000 1.211 47 L HN 0.757 nan 8.230 nan 0.000 0.427 48 A N 4.551 127.292 122.820 -0.131 0.000 2.252 48 A HA 0.602 4.922 4.320 -0.000 0.000 0.309 48 A C -0.462 177.159 177.584 0.061 0.000 1.285 48 A CA -0.495 51.521 52.037 -0.035 0.000 0.900 48 A CB -0.021 18.924 19.000 -0.092 0.000 1.157 48 A HN 0.802 nan 8.150 nan 0.000 0.536 49 N N 1.966 120.688 118.700 0.037 0.000 2.284 49 N HA 0.513 5.253 4.740 -0.000 0.000 0.300 49 N C -1.720 173.765 175.510 -0.041 0.000 1.047 49 N CA -0.376 52.677 53.050 0.005 0.000 0.821 49 N CB 1.746 40.196 38.487 -0.062 0.000 1.337 49 N HN 0.591 nan 8.380 nan 0.000 0.482 50 D N 2.989 123.366 120.400 -0.038 0.000 2.753 50 D HA 0.195 4.835 4.640 -0.000 0.000 0.224 50 D C 0.191 176.419 176.300 -0.119 0.000 1.213 50 D CA -0.474 53.471 54.000 -0.091 0.000 0.833 50 D CB 1.931 42.718 40.800 -0.022 0.000 1.607 50 D HN 0.593 nan 8.370 nan 0.000 0.463 51 I N 1.263 121.717 120.570 -0.193 0.000 2.928 51 I HA -0.051 4.119 4.170 -0.000 0.000 0.266 51 I C 0.631 176.612 176.117 -0.227 0.000 1.234 51 I CA 0.593 61.754 61.300 -0.231 0.000 1.483 51 I CB 0.132 37.922 38.000 -0.350 0.000 1.097 51 I HN 0.247 nan 8.210 nan 0.000 0.455 52 Q N 1.815 121.508 119.800 -0.179 0.000 2.837 52 Q HA -0.047 4.293 4.340 -0.000 0.000 0.235 52 Q C 0.816 176.784 176.000 -0.053 0.000 1.348 52 Q CA 0.011 55.760 55.803 -0.090 0.000 0.990 52 Q CB 0.525 29.267 28.738 0.007 0.000 1.570 52 Q HN 0.470 nan 8.270 nan 0.000 0.575 53 E N 2.797 122.970 120.200 -0.045 0.000 2.113 53 E HA -0.244 4.106 4.350 -0.000 0.000 0.210 53 E C -0.709 175.866 176.600 -0.041 0.000 1.040 53 E CA 1.680 58.060 56.400 -0.032 0.000 0.847 53 E CB -0.273 29.420 29.700 -0.011 0.000 0.755 53 E HN 0.476 nan 8.360 nan 0.000 0.459 54 P HA -0.182 nan 4.420 nan 0.000 0.217 54 P C 1.373 178.605 177.300 -0.113 0.000 1.148 54 P CA 1.417 64.520 63.100 0.006 0.000 0.828 54 P CB -0.126 31.639 31.700 0.108 0.000 0.783 55 I N -0.929 119.540 120.570 -0.168 0.000 2.400 55 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 55 I C 2.431 178.155 176.117 -0.654 0.000 1.109 55 I CA 0.747 61.815 61.300 -0.388 0.000 1.425 55 I CB -0.408 37.435 38.000 -0.261 0.000 1.094 55 I HN -0.176 nan 8.210 nan 0.000 0.425 56 I N 0.786 121.144 120.570 -0.354 0.000 2.286 56 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 56 I C 2.461 178.405 176.117 -0.289 0.000 1.115 56 I CA 1.453 62.604 61.300 -0.248 0.000 1.392 56 I CB -1.109 36.873 38.000 -0.030 0.000 1.065 56 I HN 0.277 nan 8.210 nan 0.000 0.418 57 E N 0.083 120.154 120.200 -0.214 0.000 2.204 57 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 57 E C 2.110 178.582 176.600 -0.213 0.000 0.989 57 E CA 0.762 57.071 56.400 -0.152 0.000 0.824 57 E CB -0.238 29.418 29.700 -0.074 0.000 0.756 57 E HN 0.490 nan 8.360 nan 0.000 0.477 58 M N -0.329 119.064 119.600 -0.345 0.000 2.099 58 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 58 M C 1.791 177.844 176.300 -0.411 0.000 1.067 58 M CA 1.393 56.462 55.300 -0.385 0.000 1.124 58 M CB -0.097 32.196 32.600 -0.512 0.000 1.353 58 M HN -0.001 nan 8.290 nan 0.000 0.410 59 Y N 0.850 120.862 120.300 -0.479 0.000 2.114 59 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 59 Y C 2.359 177.990 175.900 -0.447 0.000 1.143 59 Y CA 1.522 59.230 58.100 -0.653 0.000 1.135 59 Y CB -1.172 36.622 38.460 -1.109 0.000 0.980 59 Y HN 0.211 nan 8.280 nan 0.000 0.499 60 K N -0.398 119.830 120.400 -0.287 0.000 2.160 60 K HA -0.259 4.061 4.320 -0.000 0.000 0.206 60 K C 2.268 178.866 176.600 -0.004 0.000 1.047 60 K CA 1.736 57.978 56.287 -0.076 0.000 0.930 60 K CB -0.133 32.346 32.500 -0.035 0.000 0.720 60 K HN 0.014 nan 8.250 nan 0.000 0.450 61 R N 1.154 121.621 120.500 -0.055 0.000 2.093 61 R HA 0.041 4.381 4.340 -0.000 0.000 0.224 61 R C 1.788 178.092 176.300 0.005 0.000 1.101 61 R CA 1.090 57.177 56.100 -0.021 0.000 0.979 61 R CB -0.404 29.868 30.300 -0.047 0.000 0.877 61 R HN 0.143 nan 8.270 nan 0.000 0.441 62 L N 0.038 121.233 121.223 -0.047 0.000 2.141 62 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 62 L C 2.180 179.183 176.870 0.222 0.000 1.094 62 L CA 1.000 55.840 54.840 -0.000 0.000 0.763 62 L CB -0.388 41.458 42.059 -0.355 0.000 0.908 62 L HN 0.200 nan 8.230 nan 0.000 0.437 63 I N 0.516 121.253 120.570 0.278 0.000 2.185 63 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 63 I C 0.745 176.950 176.117 0.146 0.000 1.088 63 I CA 1.776 63.220 61.300 0.239 0.000 1.347 63 I CB -0.297 37.816 38.000 0.189 0.000 1.041 63 I HN 0.432 nan 8.210 nan 0.000 0.415 64 N N -0.275 118.501 118.700 0.127 0.000 2.380 64 N HA 0.169 4.909 4.740 -0.000 0.000 0.255 64 N C -0.424 175.163 175.510 0.128 0.000 1.158 64 N CA -0.222 52.893 53.050 0.108 0.000 0.878 64 N CB 0.861 39.395 38.487 0.079 0.000 1.138 64 N HN 0.165 nan 8.380 nan 0.000 0.509 65 V N -2.291 117.735 119.914 0.187 0.000 3.046 65 V HA 0.829 4.949 4.120 -0.000 0.000 0.316 65 V C -0.073 176.241 176.094 0.366 0.000 1.104 65 V CA -0.872 61.558 62.300 0.217 0.000 1.006 65 V CB 1.884 33.816 31.823 0.181 0.000 1.058 65 V HN 0.122 nan 8.190 nan 0.000 0.440 66 S N 2.243 118.131 115.700 0.314 0.000 2.648 66 S HA 0.379 4.849 4.470 -0.000 0.000 0.305 66 S C 0.482 175.251 174.600 0.282 0.000 1.094 66 S CA -0.403 58.045 58.200 0.414 0.000 0.983 66 S CB 1.568 64.924 63.200 0.260 0.000 1.101 66 S HN 1.197 nan 8.310 nan 0.000 0.514 67 W N 1.318 122.663 121.300 0.075 0.000 2.342 67 W HA -0.204 4.456 4.660 -0.000 0.000 0.297 67 W C 1.016 177.470 176.519 -0.108 0.000 1.213 67 W CA 2.131 59.314 57.345 -0.270 0.000 1.251 67 W CB -0.322 29.095 29.460 -0.072 0.000 1.136 67 W HN 0.955 nan 8.180 nan 0.000 0.526 68 D N 0.434 120.827 120.400 -0.011 0.000 2.178 68 D HA -0.192 4.448 4.640 -0.000 0.000 0.202 68 D C 1.668 177.881 176.300 -0.146 0.000 0.974 68 D CA 1.631 55.566 54.000 -0.108 0.000 0.841 68 D CB -0.239 40.573 40.800 0.019 0.000 0.953 68 D HN -0.030 nan 8.370 nan 0.000 0.478 69 D N -0.509 119.845 120.400 -0.078 0.000 2.097 69 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 69 D C 2.273 178.490 176.300 -0.138 0.000 0.989 69 D CA 0.668 54.635 54.000 -0.055 0.000 0.827 69 D CB -0.374 40.437 40.800 0.019 0.000 0.966 69 D HN 0.123 nan 8.370 nan 0.000 0.456 70 V N 1.368 121.128 119.914 -0.256 0.000 2.233 70 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 70 V C 2.707 178.528 176.094 -0.455 0.000 1.050 70 V CA 1.354 63.439 62.300 -0.358 0.000 1.010 70 V CB -0.584 30.869 31.823 -0.617 0.000 0.637 70 V HN 0.198 nan 8.190 nan 0.000 0.444 71 L N 0.093 120.899 121.223 -0.694 0.000 2.191 71 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 71 L C 2.913 179.639 176.870 -0.239 0.000 1.103 71 L CA 1.894 56.430 54.840 -0.507 0.000 0.769 71 L CB -1.010 40.734 42.059 -0.524 0.000 0.908 71 L HN 0.480 nan 8.230 nan 0.000 0.438 72 K N 0.073 120.362 120.400 -0.184 0.000 2.097 72 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 72 K C 1.975 178.558 176.600 -0.028 0.000 1.049 72 K CA 1.832 58.070 56.287 -0.081 0.000 0.933 72 K CB -1.292 31.177 32.500 -0.052 0.000 0.717 72 K HN 0.158 nan 8.250 nan 0.000 0.442 73 V N 1.200 121.096 119.914 -0.030 0.000 2.358 73 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 73 V C 2.450 178.596 176.094 0.086 0.000 1.047 73 V CA 1.706 64.039 62.300 0.056 0.000 1.035 73 V CB -0.374 31.438 31.823 -0.019 0.000 0.658 73 V HN 0.539 nan 8.190 nan 0.000 0.452 74 I N 0.587 121.144 120.570 -0.022 0.000 2.335 74 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 74 I C 2.811 178.957 176.117 0.049 0.000 1.129 74 I CA 2.051 63.352 61.300 0.001 0.000 1.402 74 I CB -0.559 37.410 38.000 -0.051 0.000 1.069 74 I HN 0.416 nan 8.210 nan 0.000 0.424 75 K N 0.382 120.794 120.400 0.020 0.000 2.167 75 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 75 K C 2.121 178.742 176.600 0.034 0.000 1.052 75 K CA 1.285 57.584 56.287 0.020 0.000 0.956 75 K CB -1.390 31.103 32.500 -0.011 0.000 0.735 75 K HN 0.508 nan 8.250 nan 0.000 0.451 76 Q N -0.862 118.979 119.800 0.069 0.000 2.297 76 Q HA 0.027 4.367 4.340 -0.000 0.000 0.204 76 Q C 1.815 177.737 176.000 -0.129 0.000 0.962 76 Q CA 1.513 57.307 55.803 -0.016 0.000 0.879 76 Q CB -0.598 28.136 28.738 -0.007 0.000 0.947 76 Q HN 0.872 nan 8.270 nan 0.000 0.462 77 Y N -0.304 119.974 120.300 -0.036 0.000 2.467 77 Y HA 0.316 4.866 4.550 -0.000 0.000 0.250 77 Y C 0.276 176.163 175.900 -0.022 0.000 1.155 77 Y CA -0.302 57.777 58.100 -0.035 0.000 1.249 77 Y CB 0.546 38.974 38.460 -0.054 0.000 1.146 77 Y HN 0.320 nan 8.280 nan 0.000 0.524 78 K N 0.925 121.385 120.400 0.101 0.000 3.419 78 K HA -0.202 4.118 4.320 -0.000 0.000 0.272 78 K C -0.700 175.957 176.600 0.096 0.000 0.973 78 K CA 0.188 56.517 56.287 0.070 0.000 0.749 78 K CB -1.876 30.645 32.500 0.035 0.000 1.403 78 K HN 0.322 nan 8.250 nan 0.000 0.456 79 L N 0.277 121.567 121.223 0.112 0.000 2.456 79 L HA 0.487 4.827 4.340 -0.000 0.000 0.257 79 L C 1.023 178.016 176.870 0.206 0.000 1.162 79 L CA -0.010 54.913 54.840 0.139 0.000 0.808 79 L CB 1.414 43.472 42.059 -0.002 0.000 1.136 79 L HN 0.588 nan 8.230 nan 0.000 0.466 80 S N -1.189 114.697 115.700 0.311 0.000 2.654 80 S HA 0.308 4.778 4.470 -0.000 0.000 0.267 80 S C 0.164 174.954 174.600 0.316 0.000 1.151 80 S CA -0.229 58.120 58.200 0.249 0.000 0.873 80 S CB 1.240 64.533 63.200 0.154 0.000 1.181 80 S HN 0.476 nan 8.310 nan 0.000 0.489 81 K N 0.057 120.567 120.400 0.184 0.000 2.283 81 K HA 0.245 4.565 4.320 -0.000 0.000 0.202 81 K C 1.238 178.032 176.600 0.323 0.000 1.048 81 K CA 1.704 58.084 56.287 0.154 0.000 0.948 81 K CB -1.204 31.328 32.500 0.053 0.000 0.742 81 K HN 1.524 nan 8.250 nan 0.000 0.458 82 T N -0.859 113.861 114.554 0.276 0.000 3.327 82 T HA 0.448 4.798 4.350 -0.000 0.000 0.373 82 T C -0.328 174.415 174.700 0.073 0.000 1.589 82 T CA -0.024 62.197 62.100 0.202 0.000 1.497 82 T CB -0.071 68.858 68.868 0.101 0.000 1.032 82 T HN 0.428 nan 8.240 nan 0.000 0.640 83 S N -0.895 114.775 115.700 -0.051 0.000 2.708 83 S HA 0.485 4.955 4.470 -0.000 0.000 0.141 83 S C 1.071 175.329 174.600 -0.570 0.000 1.349 83 S CA -0.314 57.781 58.200 -0.176 0.000 1.206 83 S CB 0.233 63.462 63.200 0.049 0.000 1.603 83 S HN 0.686 nan 8.310 nan 0.000 0.415 84 K N 0.939 120.798 120.400 -0.901 0.000 2.148 84 K HA 0.207 4.527 4.320 -0.000 0.000 0.204 84 K C 2.097 178.579 176.600 -0.197 0.000 1.050 84 K CA 1.638 57.404 56.287 -0.869 0.000 0.942 84 K CB -1.617 30.497 32.500 -0.643 0.000 0.724 84 K HN 0.895 nan 8.250 nan 0.000 0.446 85 E N 1.513 121.635 120.200 -0.130 0.000 2.072 85 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 85 E C 2.114 178.735 176.600 0.035 0.000 0.985 85 E CA 1.528 57.916 56.400 -0.021 0.000 0.801 85 E CB -0.423 29.261 29.700 -0.026 0.000 0.750 85 E HN 0.795 nan 8.360 nan 0.000 0.452 86 E N -0.554 119.670 120.200 0.040 0.000 2.072 86 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 86 E C 1.728 178.428 176.600 0.166 0.000 0.982 86 E CA 0.928 57.393 56.400 0.108 0.000 0.803 86 E CB -0.478 29.288 29.700 0.108 0.000 0.755 86 E HN 0.628 nan 8.360 nan 0.000 0.453 87 F N 1.179 121.137 119.950 0.013 0.000 2.069 87 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 87 F C 1.731 177.595 175.800 0.107 0.000 1.113 87 F CA 1.446 59.501 58.000 0.092 0.000 1.214 87 F CB -0.288 38.884 39.000 0.287 0.000 0.978 87 F HN -0.040 nan 8.300 nan 0.000 0.474 88 L N 0.268 121.589 121.223 0.163 0.000 2.043 88 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 88 L C 2.693 179.551 176.870 -0.021 0.000 1.075 88 L CA 1.608 56.473 54.840 0.042 0.000 0.752 88 L CB -0.843 41.288 42.059 0.121 0.000 0.891 88 L HN 0.135 nan 8.230 nan 0.000 0.432 89 K N 0.366 120.792 120.400 0.044 0.000 2.097 89 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 89 K C 2.107 178.784 176.600 0.129 0.000 1.049 89 K CA 1.367 57.710 56.287 0.094 0.000 0.933 89 K CB -0.394 32.187 32.500 0.135 0.000 0.717 89 K HN 0.152 nan 8.250 nan 0.000 0.442 90 L N 1.234 122.476 121.223 0.031 0.000 2.056 90 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 90 L C 2.620 179.392 176.870 -0.164 0.000 1.078 90 L CA 1.594 56.305 54.840 -0.216 0.000 0.749 90 L CB -0.350 41.379 42.059 -0.550 0.000 0.901 90 L HN 0.075 nan 8.230 nan 0.000 0.433 91 R N -0.437 119.930 120.500 -0.222 0.000 2.081 91 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 91 R C 2.270 178.594 176.300 0.040 0.000 1.131 91 R CA 1.821 57.870 56.100 -0.084 0.000 0.960 91 R CB -0.368 29.841 30.300 -0.152 0.000 0.856 91 R HN 0.585 nan 8.270 nan 0.000 0.436 92 E N 1.443 121.652 120.200 0.016 0.000 2.012 92 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 92 E C 1.668 178.287 176.600 0.032 0.000 1.007 92 E CA 1.743 58.161 56.400 0.030 0.000 0.816 92 E CB -0.964 28.755 29.700 0.032 0.000 0.762 92 E HN 0.478 nan 8.360 nan 0.000 0.451 93 D N -0.883 119.554 120.400 0.062 0.000 2.133 93 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 93 D C 1.827 178.155 176.300 0.046 0.000 0.997 93 D CA 1.742 55.787 54.000 0.074 0.000 0.840 93 D CB -0.526 40.378 40.800 0.174 0.000 0.947 93 D HN 0.603 nan 8.370 nan 0.000 0.452 94 Y N 1.994 122.254 120.300 -0.066 0.000 2.133 94 Y HA -0.139 4.411 4.550 -0.000 0.000 0.287 94 Y C 1.901 177.780 175.900 -0.035 0.000 1.134 94 Y CA 1.367 59.417 58.100 -0.083 0.000 1.133 94 Y CB -0.423 37.941 38.460 -0.161 0.000 0.987 94 Y HN -0.140 nan 8.280 nan 0.000 0.502 95 N N 0.689 119.264 118.700 -0.210 0.000 2.104 95 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 95 N C 2.048 177.404 175.510 -0.256 0.000 1.024 95 N CA 2.264 55.152 53.050 -0.271 0.000 0.853 95 N CB -0.545 37.927 38.487 -0.025 0.000 1.008 95 N HN 0.570 nan 8.380 nan 0.000 0.424 96 K N 0.810 121.120 120.400 -0.151 0.000 1.965 96 K HA -0.114 4.206 4.320 -0.000 0.000 0.214 96 K C 2.299 178.818 176.600 -0.136 0.000 1.046 96 K CA 2.147 58.370 56.287 -0.106 0.000 0.944 96 K CB -1.820 30.650 32.500 -0.049 0.000 0.726 96 K HN 0.551 nan 8.250 nan 0.000 0.441 97 T N -3.216 111.261 114.554 -0.128 0.000 2.904 97 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 97 T C 0.997 175.602 174.700 -0.159 0.000 1.059 97 T CA 1.070 63.107 62.100 -0.105 0.000 1.137 97 T CB -0.024 68.820 68.868 -0.039 0.000 0.879 97 T HN 0.495 nan 8.240 nan 0.000 0.467 98 R N 0.798 121.092 120.500 -0.344 0.000 3.936 98 R HA -0.115 4.225 4.340 -0.000 0.000 0.366 98 R C -0.539 175.760 176.300 -0.002 0.000 1.158 98 R CA 0.864 56.708 56.100 -0.427 0.000 0.969 98 R CB -2.890 27.254 30.300 -0.259 0.000 1.504 98 R HN 0.677 nan 8.270 nan 0.000 0.538 99 D N 1.716 122.168 120.400 0.086 0.000 2.346 99 D HA 0.111 4.751 4.640 -0.000 0.000 0.267 99 D C -1.173 175.246 176.300 0.197 0.000 1.320 99 D CA -1.911 52.164 54.000 0.125 0.000 0.951 99 D CB 0.823 41.674 40.800 0.086 0.000 1.079 99 D HN 0.039 nan 8.370 nan 0.000 0.509 100 P HA -0.224 nan 4.420 nan 0.000 0.218 100 P C 1.494 178.761 177.300 -0.054 0.000 1.150 100 P CA 0.510 63.620 63.100 0.018 0.000 0.841 100 P CB 0.142 31.821 31.700 -0.034 0.000 0.784 101 L N -0.920 120.300 121.223 -0.005 0.000 2.042 101 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 101 L C 2.128 178.984 176.870 -0.023 0.000 1.076 101 L CA 1.790 56.638 54.840 0.013 0.000 0.749 101 L CB -1.409 40.669 42.059 0.030 0.000 0.893 101 L HN -0.066 nan 8.230 nan 0.000 0.432 102 L N -1.340 119.844 121.223 -0.066 0.000 2.046 102 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 102 L C 2.505 179.131 176.870 -0.406 0.000 1.077 102 L CA 1.057 55.789 54.840 -0.180 0.000 0.747 102 L CB -0.754 41.267 42.059 -0.064 0.000 0.896 102 L HN 0.354 nan 8.230 nan 0.000 0.432 103 L N -0.902 119.946 121.223 -0.625 0.000 2.131 103 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 103 L C 2.436 179.004 176.870 -0.502 0.000 1.092 103 L CA 1.731 56.008 54.840 -0.939 0.000 0.759 103 L CB -0.691 40.775 42.059 -0.989 0.000 0.903 103 L HN 0.183 nan 8.230 nan 0.000 0.435 104 Y N -0.344 119.713 120.300 -0.405 0.000 2.220 104 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 104 Y C 2.456 178.279 175.900 -0.128 0.000 1.129 104 Y CA 1.982 59.889 58.100 -0.321 0.000 1.161 104 Y CB -0.559 37.765 38.460 -0.228 0.000 0.997 104 Y HN 0.127 nan 8.280 nan 0.000 0.522 105 V N -0.841 118.977 119.914 -0.161 0.000 2.667 105 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 105 V C 2.098 178.219 176.094 0.045 0.000 1.065 105 V CA 1.670 63.969 62.300 -0.002 0.000 1.083 105 V CB -0.857 30.957 31.823 -0.015 0.000 0.692 105 V HN 0.465 nan 8.190 nan 0.000 0.468 106 L N 1.023 122.129 121.223 -0.194 0.000 2.012 106 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 106 L C 2.983 179.866 176.870 0.022 0.000 1.073 106 L CA 2.258 56.966 54.840 -0.219 0.000 0.748 106 L CB -0.885 40.699 42.059 -0.790 0.000 0.891 106 L HN 0.671 nan 8.230 nan 0.000 0.431 107 H N -0.975 117.933 119.070 -0.270 0.000 2.518 107 H HA -0.182 4.374 4.556 -0.000 0.000 0.289 107 H C 1.872 177.119 175.328 -0.136 0.000 1.051 107 H CA 1.187 57.145 56.048 -0.149 0.000 1.280 107 H CB -0.420 29.184 29.762 -0.264 0.000 1.380 107 H HN 0.251 nan 8.280 nan 0.000 0.566 108 F N 1.224 120.889 119.950 -0.475 0.000 2.325 108 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 108 F C 1.343 176.821 175.800 -0.535 0.000 1.090 108 F CA 1.042 58.666 58.000 -0.626 0.000 1.392 108 F CB -0.197 38.503 39.000 -0.500 0.000 1.053 108 F HN 0.347 nan 8.300 nan 0.000 0.521 109 H N -1.948 117.130 119.070 0.014 0.000 2.592 109 H HA 0.385 4.941 4.556 -0.000 0.000 0.279 109 H C 1.110 176.296 175.328 -0.236 0.000 1.089 109 H CA -0.197 55.791 56.048 -0.099 0.000 1.150 109 H CB -0.223 29.629 29.762 0.149 0.000 1.575 109 H HN 0.032 nan 8.280 nan 0.000 0.547 110 G N -0.453 108.397 108.800 0.084 0.000 2.462 110 G HA2 0.266 4.226 3.960 -0.000 0.000 0.319 110 G HA3 0.266 4.226 3.960 -0.000 0.000 0.319 110 G C -0.775 174.122 174.900 -0.004 0.000 1.171 110 G CA -0.802 44.381 45.100 0.138 0.000 0.920 110 G HN 0.277 nan 8.290 nan 0.000 0.499 111 F N 1.497 121.387 119.950 -0.100 0.000 2.514 111 F HA 0.100 4.627 4.527 -0.000 0.000 0.399 111 F C 1.409 177.171 175.800 -0.062 0.000 1.011 111 F CA 1.170 59.109 58.000 -0.102 0.000 1.109 111 F CB 0.043 39.001 39.000 -0.070 0.000 0.980 111 F HN 0.533 nan 8.300 nan 0.000 0.538 112 S N 4.171 119.674 115.700 -0.328 0.000 3.533 112 S HA -0.315 4.155 4.470 -0.000 0.000 0.347 112 S C 0.356 174.932 174.600 -0.040 0.000 1.101 112 S CA 0.788 58.872 58.200 -0.192 0.000 1.009 112 S CB -1.705 61.416 63.200 -0.130 0.000 0.916 112 S HN 0.941 nan 8.310 nan 0.000 0.496 113 N N -1.534 117.143 118.700 -0.037 0.000 2.693 113 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 113 N C -0.017 175.582 175.510 0.149 0.000 1.119 113 N CA 1.623 54.679 53.050 0.009 0.000 0.717 113 N CB -1.262 37.203 38.487 -0.036 0.000 1.071 113 N HN 0.834 nan 8.380 nan 0.000 0.555 114 M N 0.715 120.413 119.600 0.164 0.000 2.235 114 M HA 0.282 4.762 4.480 -0.000 0.000 0.351 114 M C -0.305 176.156 176.300 0.268 0.000 1.178 114 M CA 0.033 55.436 55.300 0.172 0.000 1.143 114 M CB 0.564 33.247 32.600 0.139 0.000 1.530 114 M HN 0.084 nan 8.290 nan 0.000 0.461 115 I N 5.171 125.902 120.570 0.268 0.000 2.354 115 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 115 I C -0.374 175.891 176.117 0.247 0.000 1.007 115 I CA -0.432 61.100 61.300 0.387 0.000 1.167 115 I CB 1.301 39.498 38.000 0.329 0.000 1.320 115 I HN 0.727 nan 8.210 nan 0.000 0.458 116 R N 7.111 127.688 120.500 0.128 0.000 2.534 116 R HA 0.766 5.106 4.340 -0.000 0.000 0.301 116 R C -1.526 174.826 176.300 0.086 0.000 0.961 116 R CA -0.579 55.552 56.100 0.052 0.000 0.871 116 R CB 1.634 31.890 30.300 -0.074 0.000 1.170 116 R HN 0.567 nan 8.270 nan 0.000 0.446 117 I N 4.429 125.090 120.570 0.151 0.000 2.512 117 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 117 I C -0.425 175.774 176.117 0.138 0.000 1.069 117 I CA -0.994 60.414 61.300 0.181 0.000 1.056 117 I CB 1.947 40.094 38.000 0.246 0.000 1.229 117 I HN 0.746 nan 8.210 nan 0.000 0.429 118 N N 3.909 122.667 118.700 0.097 0.000 2.381 118 N HA 0.056 4.796 4.740 -0.000 0.000 0.289 118 N C 0.658 176.220 175.510 0.087 0.000 1.288 118 N CA -0.278 52.813 53.050 0.069 0.000 0.960 118 N CB 0.328 38.837 38.487 0.037 0.000 1.116 118 N HN 0.591 nan 8.380 nan 0.000 0.557 119 D N -1.444 118.995 120.400 0.065 0.000 2.144 119 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 119 D C 1.302 177.636 176.300 0.056 0.000 0.978 119 D CA 1.715 55.755 54.000 0.068 0.000 0.833 119 D CB -0.111 40.718 40.800 0.049 0.000 0.961 119 D HN 0.689 nan 8.370 nan 0.000 0.470 120 K N 0.455 120.881 120.400 0.044 0.000 2.555 120 K HA 0.116 4.436 4.320 -0.000 0.000 0.193 120 K C 1.445 178.067 176.600 0.036 0.000 1.032 120 K CA 1.065 57.371 56.287 0.031 0.000 1.004 120 K CB -1.139 31.373 32.500 0.021 0.000 0.804 120 K HN 0.399 nan 8.250 nan 0.000 0.496 121 G N 0.800 109.638 108.800 0.063 0.000 2.225 121 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.264 121 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.264 121 G C -0.312 174.643 174.900 0.092 0.000 1.060 121 G CA 0.111 45.259 45.100 0.079 0.000 0.833 121 G HN 0.612 nan 8.290 nan 0.000 0.498 122 N N -0.807 117.959 118.700 0.110 0.000 2.404 122 N HA 0.584 5.324 4.740 -0.000 0.000 0.297 122 N C -0.789 174.872 175.510 0.252 0.000 1.163 122 N CA -0.618 52.524 53.050 0.153 0.000 0.864 122 N CB 1.489 40.030 38.487 0.089 0.000 1.247 122 N HN 0.119 nan 8.380 nan 0.000 0.510 123 F N 1.495 121.557 119.950 0.186 0.000 2.424 123 F HA 0.212 4.739 4.527 -0.000 0.000 0.356 123 F C 1.231 177.100 175.800 0.115 0.000 1.110 123 F CA -0.181 57.920 58.000 0.169 0.000 1.161 123 F CB 0.576 39.692 39.000 0.193 0.000 1.115 123 F HN 0.464 nan 8.300 nan 0.000 0.507 124 T N 0.206 114.526 114.554 -0.389 0.000 3.091 124 T HA 0.156 4.506 4.350 -0.000 0.000 0.277 124 T C 0.513 175.009 174.700 -0.340 0.000 0.996 124 T CA -0.147 61.797 62.100 -0.260 0.000 0.897 124 T CB -0.655 68.147 68.868 -0.111 0.000 1.109 124 T HN 0.458 nan 8.240 nan 0.000 0.534 125 T N 5.706 119.825 114.554 -0.726 0.000 2.928 125 T HA 0.307 4.657 4.350 -0.000 0.000 0.305 125 T C -2.282 172.420 174.700 0.004 0.000 1.035 125 T CA -0.462 61.407 62.100 -0.384 0.000 1.145 125 T CB 0.836 69.448 68.868 -0.427 0.000 0.963 125 T HN 0.316 nan 8.240 nan 0.000 0.545 126 P HA 0.328 nan 4.420 nan 0.000 0.283 126 P C -0.149 177.174 177.300 0.037 0.000 1.278 126 P CA -0.952 62.278 63.100 0.216 0.000 0.834 126 P CB 0.580 32.328 31.700 0.081 0.000 1.150 127 F N 0.972 120.596 119.950 -0.543 0.000 2.637 127 F HA 0.160 4.687 4.527 -0.000 0.000 0.372 127 F C 1.454 177.068 175.800 -0.309 0.000 1.107 127 F CA 1.459 58.869 58.000 -0.984 0.000 1.325 127 F CB 0.123 38.749 39.000 -0.622 0.000 1.016 127 F HN 0.437 nan 8.300 nan 0.000 0.593 128 G N 2.813 111.081 108.800 -0.887 0.000 3.575 128 G HA2 0.344 4.304 3.960 -0.000 0.000 0.273 128 G HA3 0.344 4.304 3.960 -0.000 0.000 0.273 128 G C 0.525 175.039 174.900 -0.643 0.000 1.053 128 G CA 0.150 44.919 45.100 -0.552 0.000 0.803 128 G HN 1.212 nan 8.290 nan 0.000 0.528 129 K N 0.273 120.085 120.400 -0.980 0.000 3.148 129 K HA -0.173 4.147 4.320 -0.000 0.000 0.267 129 K C 0.364 176.731 176.600 -0.388 0.000 0.996 129 K CA 1.812 57.844 56.287 -0.426 0.000 0.737 129 K CB -2.600 29.837 32.500 -0.106 0.000 1.308 129 K HN 1.545 nan 8.250 nan 0.000 0.470 130 R N -2.467 117.700 120.500 -0.556 0.000 2.728 130 R HA 0.827 5.167 4.340 -0.000 0.000 0.274 130 R C -0.372 175.711 176.300 -0.363 0.000 1.032 130 R CA -0.234 55.664 56.100 -0.337 0.000 0.866 130 R CB 1.070 31.178 30.300 -0.320 0.000 1.263 130 R HN 0.650 nan 8.270 nan 0.000 0.475 131 T N -0.058 114.284 114.554 -0.353 0.000 2.618 131 T HA 0.497 4.847 4.350 -0.000 0.000 0.293 131 T C -0.470 173.960 174.700 -0.450 0.000 1.093 131 T CA -0.852 60.878 62.100 -0.618 0.000 1.061 131 T CB 0.811 69.562 68.868 -0.195 0.000 1.498 131 T HN 0.631 nan 8.240 nan 0.000 0.494 132 I N 1.980 122.264 120.570 -0.477 0.000 2.948 132 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 132 I C 0.364 176.337 176.117 -0.240 0.000 1.226 132 I CA -0.451 60.551 61.300 -0.497 0.000 1.413 132 I CB 0.049 37.749 38.000 -0.500 0.000 1.352 132 I HN 0.828 nan 8.210 nan 0.000 0.597 133 N N 2.105 120.694 118.700 -0.185 0.000 3.167 133 N HA 0.420 5.160 4.740 -0.000 0.000 0.323 133 N C -0.019 175.451 175.510 -0.066 0.000 1.478 133 N CA -0.789 52.205 53.050 -0.094 0.000 0.753 133 N CB 1.192 39.635 38.487 -0.074 0.000 1.721 133 N HN 0.575 nan 8.380 nan 0.000 0.618 134 K N -0.303 120.069 120.400 -0.046 0.000 2.790 134 K HA 0.057 4.377 4.320 -0.000 0.000 0.229 134 K C 0.484 177.057 176.600 -0.045 0.000 1.040 134 K CA 0.462 56.723 56.287 -0.043 0.000 1.211 134 K CB -1.419 nan 32.500 nan 0.000 1.002 134 K HN 0.645 nan 8.250 nan 0.000 0.479 135 N N -1.811 116.865 118.700 -0.039 0.000 2.067 135 N HA 0.050 4.790 4.740 -0.000 0.000 0.227 135 N C 1.184 176.709 175.510 0.025 0.000 1.348 135 N CA 0.701 53.746 53.050 -0.008 0.000 0.879 135 N CB 0.710 39.206 38.487 0.015 0.000 1.109 135 N HN 0.183 nan 8.380 nan 0.000 0.501 136 S N 0.313 116.002 115.700 -0.019 0.000 2.325 136 S HA -0.105 4.365 4.470 -0.000 0.000 0.213 136 S C 1.559 176.084 174.600 -0.126 0.000 1.031 136 S CA 1.063 59.282 58.200 0.031 0.000 0.984 136 S CB -0.447 62.616 63.200 -0.228 0.000 0.939 136 S HN 0.486 nan 8.310 nan 0.000 0.438 137 E N 1.413 121.237 120.200 -0.626 0.000 2.219 137 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 137 E C 2.012 178.411 176.600 -0.336 0.000 0.998 137 E CA 1.106 56.838 56.400 -1.113 0.000 0.818 137 E CB -0.041 28.789 29.700 -1.449 0.000 0.741 137 E HN 0.357 nan 8.360 nan 0.000 0.477 138 K N 0.416 120.720 120.400 -0.160 0.000 2.025 138 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 138 K C 2.372 179.022 176.600 0.083 0.000 1.049 138 K CA 1.107 57.373 56.287 -0.035 0.000 0.933 138 K CB -0.048 32.433 32.500 -0.032 0.000 0.714 138 K HN -0.002 nan 8.250 nan 0.000 0.438 139 R N -0.332 120.253 120.500 0.143 0.000 2.091 139 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 139 R C 2.249 178.762 176.300 0.354 0.000 1.136 139 R CA 1.823 58.078 56.100 0.258 0.000 0.959 139 R CB -0.379 30.107 30.300 0.309 0.000 0.856 139 R HN 0.228 nan 8.270 nan 0.000 0.437 140 F N 1.780 121.853 119.950 0.206 0.000 2.075 140 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 140 F C 1.800 177.723 175.800 0.205 0.000 1.113 140 F CA 1.656 59.809 58.000 0.255 0.000 1.218 140 F CB -0.386 38.780 39.000 0.276 0.000 0.984 140 F HN 0.029 nan 8.300 nan 0.000 0.472 141 N N -0.334 118.416 118.700 0.083 0.000 2.149 141 N HA -0.242 4.498 4.740 -0.000 0.000 0.188 141 N C 1.813 177.301 175.510 -0.036 0.000 1.019 141 N CA 1.619 54.635 53.050 -0.057 0.000 0.857 141 N CB -0.848 37.648 38.487 0.015 0.000 0.997 141 N HN 0.470 nan 8.380 nan 0.000 0.426 142 H N -0.119 118.939 119.070 -0.020 0.000 2.387 142 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 142 H C 1.838 177.139 175.328 -0.045 0.000 1.090 142 H CA 1.258 57.292 56.048 -0.023 0.000 1.332 142 H CB -0.421 29.353 29.762 0.020 0.000 1.386 142 H HN 0.173 nan 8.280 nan 0.000 0.516 143 F N 1.560 121.397 119.950 -0.188 0.000 2.051 143 F HA -0.140 4.387 4.527 -0.000 0.000 0.296 143 F C 2.161 177.779 175.800 -0.304 0.000 1.122 143 F CA 1.633 59.483 58.000 -0.251 0.000 1.201 143 F CB -0.246 38.639 39.000 -0.192 0.000 0.978 143 F HN 0.006 nan 8.300 nan 0.000 0.472 144 K N 0.069 120.256 120.400 -0.355 0.000 2.074 144 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 144 K C 1.913 178.300 176.600 -0.354 0.000 1.048 144 K CA 2.033 58.084 56.287 -0.393 0.000 0.926 144 K CB -0.740 31.520 32.500 -0.399 0.000 0.713 144 K HN 0.498 nan 8.250 nan 0.000 0.444 145 Q N 0.028 119.646 119.800 -0.303 0.000 2.515 145 Q HA 0.013 4.353 4.340 -0.000 0.000 0.212 145 Q C 0.801 176.619 176.000 -0.302 0.000 0.970 145 Q CA 0.486 56.143 55.803 -0.244 0.000 0.941 145 Q CB 0.218 28.853 28.738 -0.171 0.000 0.998 145 Q HN 0.293 nan 8.270 nan 0.000 0.518 146 N N -1.391 117.051 118.700 -0.429 0.000 2.082 146 N HA 0.018 4.758 4.740 -0.000 0.000 0.228 146 N C 1.038 176.269 175.510 -0.465 0.000 1.341 146 N CA 0.286 53.080 53.050 -0.427 0.000 0.873 146 N CB 0.745 38.926 38.487 -0.510 0.000 1.137 146 N HN 0.305 nan 8.380 nan 0.000 0.505 147 C N -0.262 118.672 119.300 -0.609 0.000 2.500 147 C HA 0.179 4.639 4.460 -0.000 0.000 0.273 147 C C 1.662 176.434 174.990 -0.364 0.000 1.428 147 C CA -0.065 58.574 59.018 -0.631 0.000 1.766 147 C CB -0.580 26.526 27.740 -1.056 0.000 1.817 147 C HN 0.041 nan 8.230 nan 0.000 0.543 148 D N 2.233 122.462 120.400 -0.285 0.000 2.263 148 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 148 D C 2.163 178.359 176.300 -0.174 0.000 0.971 148 D CA 1.323 55.211 54.000 -0.187 0.000 0.867 148 D CB -0.297 40.415 40.800 -0.147 0.000 0.929 148 D HN 0.817 nan 8.370 nan 0.000 0.492 149 K N 0.339 120.616 120.400 -0.206 0.000 2.458 149 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 149 K C 0.311 176.775 176.600 -0.227 0.000 1.024 149 K CA 0.077 56.259 56.287 -0.175 0.000 1.108 149 K CB 0.328 32.738 32.500 -0.150 0.000 0.846 149 K HN 0.095 nan 8.250 nan 0.000 0.518 150 I N 1.840 122.219 120.570 -0.319 0.000 2.441 150 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 150 I C -0.335 175.488 176.117 -0.490 0.000 0.994 150 I CA -1.266 59.733 61.300 -0.502 0.000 1.144 150 I CB 1.679 39.153 38.000 -0.876 0.000 1.314 150 I HN -0.048 nan 8.210 nan 0.000 0.445 151 I N 5.755 126.049 120.570 -0.460 0.000 2.382 151 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 151 I C -0.269 175.645 176.117 -0.339 0.000 1.002 151 I CA -0.328 60.803 61.300 -0.282 0.000 1.135 151 I CB 1.020 38.942 38.000 -0.130 0.000 1.288 151 I HN 0.350 nan 8.210 nan 0.000 0.448 152 F N 3.575 123.536 119.950 0.018 0.000 2.368 152 F HA 0.539 5.066 4.527 -0.000 0.000 0.315 152 F C 0.954 176.768 175.800 0.024 0.000 1.145 152 F CA -0.110 57.914 58.000 0.040 0.000 1.095 152 F CB 1.272 40.329 39.000 0.094 0.000 1.286 152 F HN 0.424 nan 8.300 nan 0.000 0.530 153 S N 0.049 115.896 115.700 0.245 0.000 2.558 153 S HA 0.467 4.937 4.470 -0.000 0.000 0.277 153 S C -1.330 173.315 174.600 0.074 0.000 1.143 153 S CA -0.612 57.654 58.200 0.110 0.000 0.865 153 S CB 1.400 64.626 63.200 0.043 0.000 1.102 153 S HN 0.612 nan 8.310 nan 0.000 0.454 154 S N 4.328 120.045 115.700 0.029 0.000 2.216 154 S HA 0.624 5.094 4.470 -0.000 0.000 0.156 154 S C -1.081 173.501 174.600 -0.030 0.000 1.665 154 S CA -0.512 57.682 58.200 -0.009 0.000 1.262 154 S CB -0.637 62.557 63.200 -0.009 0.000 1.207 154 S HN 0.610 nan 8.310 nan 0.000 0.427 155 L N 1.708 122.901 121.223 -0.049 0.000 2.303 155 L HA 0.565 4.905 4.340 -0.000 0.000 0.256 155 L C -0.081 176.748 176.870 -0.068 0.000 1.034 155 L CA -1.351 53.463 54.840 -0.044 0.000 0.832 155 L CB 1.519 43.556 42.059 -0.036 0.000 1.403 155 L HN 0.532 nan 8.230 nan 0.000 0.419 156 H N -0.118 118.863 119.070 -0.149 0.000 2.732 156 H HA 0.058 4.614 4.556 -0.000 0.000 0.351 156 H C 0.751 175.931 175.328 -0.248 0.000 1.090 156 H CA 0.038 55.964 56.048 -0.203 0.000 1.431 156 H CB 0.772 30.380 29.762 -0.256 0.000 1.447 156 H HN 0.407 nan 8.280 nan 0.000 0.582 157 F N 2.846 122.464 119.950 -0.553 0.000 2.192 157 F HA -0.087 4.440 4.527 -0.000 0.000 0.301 157 F C 2.008 177.751 175.800 -0.096 0.000 1.079 157 F CA 1.502 59.249 58.000 -0.422 0.000 1.303 157 F CB -1.102 37.510 39.000 -0.647 0.000 1.024 157 F HN 0.489 nan 8.300 nan 0.000 0.494 158 K N 0.279 120.333 120.400 -0.575 0.000 2.486 158 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 158 K C 0.969 177.506 176.600 -0.104 0.000 1.033 158 K CA 1.342 57.474 56.287 -0.258 0.000 1.004 158 K CB -1.026 31.244 32.500 -0.383 0.000 0.798 158 K HN 0.538 nan 8.250 nan 0.000 0.495 159 D N 0.275 120.631 120.400 -0.072 0.000 2.525 159 D HA 0.160 4.800 4.640 -0.000 0.000 0.229 159 D C -0.891 175.383 176.300 -0.044 0.000 1.202 159 D CA -0.001 53.962 54.000 -0.063 0.000 0.828 159 D CB 0.755 41.516 40.800 -0.065 0.000 1.008 159 D HN 0.124 nan 8.370 nan 0.000 0.493 160 V N 1.272 121.163 119.914 -0.039 0.000 2.370 160 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 160 V C 0.724 176.803 176.094 -0.025 0.000 1.029 160 V CA -0.960 61.320 62.300 -0.034 0.000 0.870 160 V CB 1.164 32.961 31.823 -0.043 0.000 0.984 160 V HN 0.141 nan 8.190 nan 0.000 0.451 161 K N 5.579 125.966 120.400 -0.022 0.000 2.412 161 K HA 0.467 4.787 4.320 -0.000 0.000 0.281 161 K C -0.474 176.117 176.600 -0.015 0.000 1.027 161 K CA -0.134 56.143 56.287 -0.015 0.000 0.989 161 K CB 0.164 32.657 32.500 -0.012 0.000 0.935 161 K HN 0.553 nan 8.250 nan 0.000 0.475 162 I N 2.265 122.829 120.570 -0.011 0.000 2.354 162 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 162 I C 0.792 176.910 176.117 0.002 0.000 0.989 162 I CA -1.017 60.277 61.300 -0.011 0.000 1.188 162 I CB 0.365 38.359 38.000 -0.010 0.000 1.342 162 I HN 0.703 nan 8.210 nan 0.000 0.457 163 L N 4.711 125.937 121.223 0.005 0.000 2.416 163 L HA 0.660 5.000 4.340 -0.000 0.000 0.263 163 L C 0.242 177.131 176.870 0.032 0.000 1.065 163 L CA -0.958 53.892 54.840 0.018 0.000 0.798 163 L CB 0.368 42.437 42.059 0.017 0.000 1.267 163 L HN 0.503 nan 8.230 nan 0.000 0.467 164 D N 0.050 120.473 120.400 0.039 0.000 2.382 164 D HA 0.483 5.123 4.640 -0.000 0.000 0.245 164 D C 1.207 177.548 176.300 0.068 0.000 1.120 164 D CA 1.448 55.480 54.000 0.054 0.000 0.890 164 D CB 1.345 42.175 40.800 0.049 0.000 1.201 164 D HN 1.350 nan 8.370 nan 0.000 0.433 165 G N 1.970 110.824 108.800 0.090 0.000 2.176 165 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 165 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 165 G C 0.057 175.044 174.900 0.145 0.000 0.979 165 G CA -0.100 45.072 45.100 0.120 0.000 0.641 165 G HN 0.498 nan 8.290 nan 0.000 0.530 166 D N -0.310 120.149 120.400 0.097 0.000 2.341 166 D HA 0.547 5.186 4.640 -0.000 0.000 0.245 166 D C -0.119 176.235 176.300 0.090 0.000 1.106 166 D CA -0.086 53.946 54.000 0.052 0.000 0.905 166 D CB 0.856 41.650 40.800 -0.010 0.000 1.202 166 D HN 0.143 nan 8.370 nan 0.000 0.426 167 F N 2.114 121.942 119.950 -0.203 0.000 2.426 167 F HA 0.404 4.931 4.527 -0.000 0.000 0.348 167 F C -1.116 174.441 175.800 -0.405 0.000 1.124 167 F CA -0.962 56.877 58.000 -0.268 0.000 1.008 167 F CB 0.966 39.740 39.000 -0.377 0.000 1.139 167 F HN -0.001 nan 8.300 nan 0.000 0.452 168 V N 8.000 127.367 119.914 -0.913 0.000 2.328 168 V HA 0.151 4.271 4.120 -0.000 0.000 0.278 168 V C -0.948 174.555 176.094 -0.986 0.000 1.021 168 V CA -0.752 61.077 62.300 -0.785 0.000 0.838 168 V CB 0.531 32.171 31.823 -0.304 0.000 0.999 168 V HN 0.680 nan 8.190 nan 0.000 0.447 169 Y N 5.844 125.485 120.300 -1.098 0.000 2.350 169 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 169 Y C -0.292 175.505 175.900 -0.171 0.000 1.006 169 Y CA -0.491 57.220 58.100 -0.649 0.000 1.166 169 Y CB 1.338 39.484 38.460 -0.524 0.000 1.168 169 Y HN 0.400 nan 8.280 nan 0.000 0.502 170 V N 6.450 125.851 119.914 -0.856 0.000 2.513 170 V HA 0.333 4.453 4.120 -0.000 0.000 0.299 170 V C -0.773 174.810 176.094 -0.851 0.000 1.035 170 V CA -0.752 61.198 62.300 -0.584 0.000 0.889 170 V CB 1.716 33.353 31.823 -0.309 0.000 0.988 170 V HN 0.765 nan 8.190 nan 0.000 0.440 171 D N 5.146 125.108 120.400 -0.731 0.000 2.823 171 D HA 0.247 4.887 4.640 -0.000 0.000 0.255 171 D C -2.692 173.052 176.300 -0.927 0.000 1.257 171 D CA -0.948 52.712 54.000 -0.566 0.000 0.803 171 D CB 1.886 42.589 40.800 -0.162 0.000 1.384 171 D HN 0.342 nan 8.370 nan 0.000 0.541 172 P HA 0.358 nan 4.420 nan 0.000 0.277 172 P C -2.684 173.861 177.300 -1.259 0.000 1.276 172 P CA -1.212 60.728 63.100 -1.934 0.000 0.788 172 P CB 0.030 30.340 31.700 -2.317 0.000 1.114 173 P HA 0.110 nan 4.420 nan 0.000 0.270 173 P C -0.916 175.985 177.300 -0.665 0.000 1.223 173 P CA 0.578 63.321 63.100 -0.595 0.000 0.785 173 P CB -0.049 31.538 31.700 -0.189 0.000 0.923 174 Y N -0.403 119.786 120.300 -0.184 0.000 2.328 174 Y HA 0.363 4.913 4.550 -0.000 0.000 0.337 174 Y C 1.730 177.649 175.900 0.031 0.000 0.966 174 Y CA -0.907 57.133 58.100 -0.101 0.000 1.136 174 Y CB -0.406 38.024 38.460 -0.051 0.000 1.170 174 Y HN 0.125 nan 8.280 nan 0.000 0.470 175 L N 3.036 124.446 121.223 0.311 0.000 1.989 175 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 175 L C 2.494 179.462 176.870 0.164 0.000 1.071 175 L CA 2.893 57.895 54.840 0.271 0.000 0.749 175 L CB -1.890 40.331 42.059 0.270 0.000 0.890 175 L HN 0.792 nan 8.230 nan 0.000 0.431 176 I N 0.171 120.822 120.570 0.135 0.000 3.010 176 I HA 0.425 4.595 4.170 -0.000 0.000 0.271 176 I C 1.424 177.591 176.117 0.083 0.000 1.293 176 I CA 1.954 63.304 61.300 0.084 0.000 1.452 176 I CB -2.169 35.858 38.000 0.046 0.000 1.082 176 I HN 0.961 nan 8.210 nan 0.000 0.484 177 T N -1.427 113.201 114.554 0.123 0.000 2.927 177 T HA 0.894 5.244 4.350 -0.000 0.000 0.286 177 T C -0.206 174.522 174.700 0.047 0.000 1.040 177 T CA -0.007 62.155 62.100 0.104 0.000 1.010 177 T CB 0.830 69.815 68.868 0.195 0.000 1.177 177 T HN 1.572 nan 8.240 nan 0.000 0.546 178 V N -0.596 119.318 119.914 -0.001 0.000 2.555 178 V HA 0.956 5.076 4.120 -0.000 0.000 0.302 178 V C -0.053 175.946 176.094 -0.158 0.000 1.038 178 V CA -0.635 61.630 62.300 -0.058 0.000 0.887 178 V CB 0.871 32.671 31.823 -0.038 0.000 0.991 178 V HN 1.945 nan 8.190 nan 0.000 0.434 179 A N 2.735 125.404 122.820 -0.252 0.000 2.572 179 A HA 0.454 4.774 4.320 -0.000 0.000 0.303 179 A C 0.330 177.656 177.584 -0.431 0.000 1.059 179 A CA 0.354 52.102 52.037 -0.482 0.000 0.788 179 A CB 0.997 19.401 19.000 -0.994 0.000 1.282 179 A HN 1.071 nan 8.150 nan 0.000 0.397 180 D N 1.169 121.386 120.400 -0.306 0.000 2.254 180 D HA -0.235 4.405 4.640 -0.000 0.000 0.201 180 D C 0.957 177.203 176.300 -0.089 0.000 0.998 180 D CA 2.417 56.322 54.000 -0.158 0.000 0.885 180 D CB 0.091 40.845 40.800 -0.077 0.000 0.915 180 D HN 0.807 nan 8.370 nan 0.000 0.460 181 Y N -0.510 119.799 120.300 0.016 0.000 2.496 181 Y HA 0.358 4.908 4.550 -0.000 0.000 0.313 181 Y C 1.023 177.004 175.900 0.135 0.000 1.184 181 Y CA -0.446 57.733 58.100 0.132 0.000 1.275 181 Y CB -1.110 37.505 38.460 0.259 0.000 1.103 181 Y HN -0.205 nan 8.280 nan 0.000 0.513 182 N N 1.566 120.313 118.700 0.079 0.000 2.422 182 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 182 N C 1.533 177.124 175.510 0.135 0.000 1.080 182 N CA 0.702 53.852 53.050 0.166 0.000 0.893 182 N CB -0.055 38.467 38.487 0.058 0.000 0.973 182 N HN 0.614 nan 8.380 nan 0.000 0.456 183 K N -0.271 120.077 120.400 -0.087 0.000 2.589 183 K HA -0.081 4.239 4.320 -0.000 0.000 0.195 183 K C -0.074 176.358 176.600 -0.280 0.000 1.040 183 K CA 1.007 57.150 56.287 -0.239 0.000 0.950 183 K CB -0.261 31.987 32.500 -0.420 0.000 0.781 183 K HN 0.126 nan 8.250 nan 0.000 0.486 184 F N -0.597 119.527 119.950 0.290 0.000 2.682 184 F HA 0.348 4.875 4.527 -0.000 0.000 0.308 184 F C 0.371 176.466 175.800 0.491 0.000 1.093 184 F CA -0.895 57.310 58.000 0.341 0.000 1.244 184 F CB 0.266 39.481 39.000 0.359 0.000 1.052 184 F HN 0.109 nan 8.300 nan 0.000 0.573 185 W N 0.993 122.446 121.300 0.256 0.000 2.719 185 W HA 0.541 5.201 4.660 -0.000 0.000 0.352 185 W C -0.191 176.410 176.519 0.136 0.000 1.085 185 W CA -0.538 56.932 57.345 0.208 0.000 1.187 185 W CB 2.098 31.664 29.460 0.178 0.000 1.417 185 W HN -0.085 nan 8.180 nan 0.000 0.557 186 S N -0.563 114.907 115.700 -0.383 0.000 2.655 186 S HA 0.319 4.789 4.470 -0.000 0.000 0.266 186 S C 0.233 174.619 174.600 -0.357 0.000 1.149 186 S CA 0.130 58.197 58.200 -0.222 0.000 0.818 186 S CB 1.098 64.220 63.200 -0.131 0.000 1.130 186 S HN 0.554 nan 8.310 nan 0.000 0.476 187 E N 0.234 120.336 120.200 -0.164 0.000 2.072 187 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 187 E C 1.944 178.438 176.600 -0.176 0.000 0.985 187 E CA 2.493 58.816 56.400 -0.128 0.000 0.801 187 E CB -2.122 27.546 29.700 -0.054 0.000 0.750 187 E HN 0.980 nan 8.360 nan 0.000 0.452 188 D N 1.307 121.612 120.400 -0.159 0.000 2.116 188 D HA -0.254 4.386 4.640 -0.000 0.000 0.193 188 D C 2.018 178.204 176.300 -0.189 0.000 0.998 188 D CA 1.512 55.430 54.000 -0.137 0.000 0.836 188 D CB -0.477 40.263 40.800 -0.101 0.000 0.951 188 D HN 0.532 nan 8.370 nan 0.000 0.449 189 E N -0.149 119.842 120.200 -0.349 0.000 2.028 189 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 189 E C 2.702 178.965 176.600 -0.562 0.000 0.984 189 E CA 1.461 57.573 56.400 -0.480 0.000 0.800 189 E CB -0.800 28.363 29.700 -0.894 0.000 0.758 189 E HN 0.764 nan 8.360 nan 0.000 0.448 190 E N 1.702 121.460 120.200 -0.737 0.000 2.171 190 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 190 E C 2.120 178.655 176.600 -0.107 0.000 0.997 190 E CA 2.359 58.664 56.400 -0.159 0.000 0.810 190 E CB -1.117 28.613 29.700 0.050 0.000 0.738 190 E HN 0.396 nan 8.360 nan 0.000 0.467 191 K N 0.882 121.198 120.400 -0.139 0.000 2.155 191 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 191 K C 1.986 178.540 176.600 -0.077 0.000 1.052 191 K CA 1.420 57.645 56.287 -0.104 0.000 0.948 191 K CB -0.397 32.056 32.500 -0.079 0.000 0.728 191 K HN 0.485 nan 8.250 nan 0.000 0.448 192 D N -0.029 120.360 120.400 -0.019 0.000 2.194 192 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 192 D C 1.903 178.304 176.300 0.169 0.000 0.964 192 D CA 0.867 54.916 54.000 0.081 0.000 0.846 192 D CB 0.089 40.974 40.800 0.142 0.000 0.962 192 D HN 0.242 nan 8.370 nan 0.000 0.490 193 L N 1.140 122.463 121.223 0.166 0.000 2.017 193 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 193 L C 2.186 178.950 176.870 -0.178 0.000 1.073 193 L CA 1.462 56.329 54.840 0.045 0.000 0.745 193 L CB -0.711 41.280 42.059 -0.113 0.000 0.894 193 L HN -0.019 nan 8.230 nan 0.000 0.432 194 L N -0.430 120.575 121.223 -0.363 0.000 2.131 194 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 194 L C 2.373 179.026 176.870 -0.363 0.000 1.092 194 L CA 1.167 55.566 54.840 -0.734 0.000 0.759 194 L CB -0.871 40.473 42.059 -1.193 0.000 0.903 194 L HN 0.429 nan 8.230 nan 0.000 0.435 195 N N 0.277 118.881 118.700 -0.161 0.000 2.166 195 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 195 N C 1.813 177.316 175.510 -0.012 0.000 1.019 195 N CA 1.216 54.250 53.050 -0.028 0.000 0.856 195 N CB -0.127 38.360 38.487 -0.000 0.000 0.993 195 N HN 0.201 nan 8.380 nan 0.000 0.426 196 L N 1.657 122.865 121.223 -0.025 0.000 2.005 196 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 196 L C 2.080 178.876 176.870 -0.124 0.000 1.072 196 L CA 1.364 56.192 54.840 -0.020 0.000 0.744 196 L CB -1.057 41.041 42.059 0.065 0.000 0.895 196 L HN 0.077 nan 8.230 nan 0.000 0.433 197 L N -0.272 120.780 121.223 -0.286 0.000 2.189 197 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 197 L C 2.325 178.975 176.870 -0.365 0.000 1.097 197 L CA 1.459 55.916 54.840 -0.637 0.000 0.764 197 L CB -0.898 40.554 42.059 -1.012 0.000 0.900 197 L HN 0.420 nan 8.230 nan 0.000 0.436 198 D N -0.248 120.147 120.400 -0.007 0.000 2.120 198 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 198 D C 2.484 178.853 176.300 0.115 0.000 0.972 198 D CA 1.480 55.602 54.000 0.203 0.000 0.837 198 D CB 0.203 41.189 40.800 0.310 0.000 0.989 198 D HN 0.360 nan 8.370 nan 0.000 0.469 199 S N 1.149 116.883 115.700 0.057 0.000 2.359 199 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 199 S C 2.246 176.874 174.600 0.046 0.000 1.035 199 S CA 1.111 59.340 58.200 0.049 0.000 1.018 199 S CB -0.703 62.513 63.200 0.028 0.000 0.876 199 S HN 0.109 nan 8.310 nan 0.000 0.448 200 L N 0.904 122.132 121.223 0.008 0.000 1.990 200 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 200 L C 2.598 179.527 176.870 0.098 0.000 1.072 200 L CA 1.848 56.703 54.840 0.025 0.000 0.755 200 L CB -0.703 41.333 42.059 -0.040 0.000 0.889 200 L HN 0.555 nan 8.230 nan 0.000 0.432 201 N N 0.261 119.040 118.700 0.131 0.000 2.018 201 N HA -0.247 4.493 4.740 -0.000 0.000 0.196 201 N C 1.441 177.061 175.510 0.183 0.000 1.043 201 N CA 2.001 55.200 53.050 0.248 0.000 0.856 201 N CB -0.179 38.550 38.487 0.405 0.000 1.042 201 N HN 0.243 nan 8.380 nan 0.000 0.423 202 D N -1.113 119.376 120.400 0.148 0.000 2.384 202 D HA -0.087 4.553 4.640 -0.000 0.000 0.222 202 D C 1.638 177.989 176.300 0.085 0.000 0.976 202 D CA 0.887 54.951 54.000 0.106 0.000 0.915 202 D CB -0.086 40.768 40.800 0.090 0.000 0.896 202 D HN 0.533 nan 8.370 nan 0.000 0.523 203 R N 0.506 121.058 120.500 0.087 0.000 2.312 203 R HA 0.338 4.678 4.340 -0.000 0.000 0.205 203 R C 1.511 177.860 176.300 0.081 0.000 0.904 203 R CA 0.769 56.911 56.100 0.071 0.000 1.052 203 R CB -0.709 29.626 30.300 0.059 0.000 1.014 203 R HN 0.190 nan 8.270 nan 0.000 0.503 204 G N 0.357 109.219 108.800 0.103 0.000 2.291 204 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.271 204 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.271 204 G C -0.152 174.821 174.900 0.121 0.000 1.099 204 G CA 0.267 45.432 45.100 0.109 0.000 0.919 204 G HN 0.505 nan 8.290 nan 0.000 0.496 205 I N -0.332 120.328 120.570 0.149 0.000 2.569 205 I HA 0.639 4.809 4.170 -0.000 0.000 0.290 205 I C 0.548 176.808 176.117 0.239 0.000 1.088 205 I CA -0.659 60.739 61.300 0.164 0.000 1.047 205 I CB 1.838 39.909 38.000 0.118 0.000 1.237 205 I HN 0.344 nan 8.210 nan 0.000 0.421 206 K N 5.584 126.147 120.400 0.272 0.000 2.168 206 K HA 0.702 5.022 4.320 -0.000 0.000 0.258 206 K C -0.911 175.932 176.600 0.404 0.000 1.010 206 K CA 0.120 56.620 56.287 0.354 0.000 0.929 206 K CB 0.853 33.574 32.500 0.369 0.000 0.998 206 K HN 0.582 nan 8.250 nan 0.000 0.479 207 F N -2.590 117.484 119.950 0.207 0.000 2.779 207 F HA 0.785 5.312 4.527 -0.000 0.000 0.316 207 F C -0.041 175.842 175.800 0.139 0.000 1.164 207 F CA -0.688 57.284 58.000 -0.048 0.000 0.924 207 F CB 1.104 40.030 39.000 -0.123 0.000 1.348 207 F HN 0.895 nan 8.300 nan 0.000 0.467 208 G N 1.379 110.088 108.800 -0.151 0.000 2.715 208 G HA2 0.539 4.499 3.960 -0.000 0.000 0.297 208 G HA3 0.539 4.499 3.960 -0.000 0.000 0.297 208 G C -2.827 172.072 174.900 -0.002 0.000 1.386 208 G CA -0.635 44.345 45.100 -0.200 0.000 1.157 208 G HN 1.104 nan 8.290 nan 0.000 0.585 209 L N 1.396 122.567 121.223 -0.086 0.000 2.333 209 L HA 0.922 5.262 4.340 -0.000 0.000 0.269 209 L C -0.091 176.854 176.870 0.125 0.000 1.010 209 L CA -0.476 54.360 54.840 -0.007 0.000 0.818 209 L CB 2.297 44.383 42.059 0.044 0.000 1.306 209 L HN 0.463 nan 8.230 nan 0.000 0.430 210 S N 2.881 118.663 115.700 0.137 0.000 2.593 210 S HA 0.698 5.168 4.470 -0.000 0.000 0.297 210 S C -0.974 173.727 174.600 0.168 0.000 1.112 210 S CA -0.670 57.696 58.200 0.276 0.000 1.043 210 S CB 1.173 64.608 63.200 0.392 0.000 1.054 210 S HN 0.712 nan 8.310 nan 0.000 0.516 211 N N -0.327 118.371 118.700 -0.002 0.000 4.454 211 N HA 0.198 4.938 4.740 -0.000 0.000 0.201 211 N C -1.403 173.811 175.510 -0.493 0.000 1.131 211 N CA -0.258 52.494 53.050 -0.498 0.000 0.964 211 N CB 0.921 39.270 38.487 -0.230 0.000 1.579 211 N HN 0.535 nan 8.380 nan 0.000 0.573 212 V N 1.116 120.568 119.914 -0.770 0.000 2.644 212 V HA 0.793 4.913 4.120 -0.000 0.000 0.295 212 V C 1.456 177.421 176.094 -0.215 0.000 1.053 212 V CA 0.204 62.289 62.300 -0.358 0.000 0.987 212 V CB 1.149 32.785 31.823 -0.311 0.000 1.006 212 V HN 0.666 nan 8.190 nan 0.000 0.472 213 L N 2.115 123.292 121.223 -0.078 0.000 2.556 213 L HA 0.811 5.151 4.340 -0.000 0.000 0.226 213 L C 1.109 177.985 176.870 0.011 0.000 1.089 213 L CA 1.720 56.552 54.840 -0.013 0.000 0.864 213 L CB -1.098 40.990 42.059 0.048 0.000 1.067 213 L HN 1.648 nan 8.230 nan 0.000 0.477 214 E N -1.281 118.924 120.200 0.009 0.000 2.675 214 E HA 0.491 4.841 4.350 -0.000 0.000 0.388 214 E C -0.409 176.202 176.600 0.018 0.000 1.064 214 E CA 0.379 56.791 56.400 0.019 0.000 0.749 214 E CB -1.596 28.122 29.700 0.031 0.000 1.534 214 E HN 1.948 nan 8.360 nan 0.000 0.388 215 H N -2.220 116.857 119.070 0.013 0.000 2.472 215 H HA 0.838 5.394 4.556 -0.000 0.000 0.335 215 H C 1.078 176.420 175.328 0.023 0.000 1.136 215 H CA 0.545 56.604 56.048 0.019 0.000 1.264 215 H CB 0.646 30.420 29.762 0.020 0.000 1.486 215 H HN 2.331 nan 8.280 nan 0.000 0.517 216 H N -0.360 118.724 119.070 0.023 0.000 2.604 216 H HA 0.066 4.622 4.556 -0.000 0.000 0.321 216 H C 2.448 177.788 175.328 0.020 0.000 1.132 216 H CA 1.706 57.767 56.048 0.021 0.000 1.129 216 H CB -1.742 28.033 29.762 0.022 0.000 1.526 216 H HN 2.944 nan 8.280 nan 0.000 0.415 217 G N -1.974 106.837 108.800 0.019 0.000 4.677 217 G HA2 0.170 4.130 3.960 -0.000 0.000 0.215 217 G HA3 0.170 4.130 3.960 -0.000 0.000 0.215 217 G C 1.371 176.283 174.900 0.020 0.000 1.506 217 G CA 2.306 47.417 45.100 0.018 0.000 1.016 217 G HN 2.253 nan 8.290 nan 0.000 0.653 218 K N 0.717 121.130 120.400 0.023 0.000 2.159 218 K HA 0.756 5.076 4.320 -0.000 0.000 0.242 218 K C 0.512 177.128 176.600 0.027 0.000 1.043 218 K CA 2.093 58.395 56.287 0.025 0.000 0.856 218 K CB -0.625 31.893 32.500 0.029 0.000 1.072 218 K HN 2.367 nan 8.250 nan 0.000 0.514 219 E N -1.881 118.337 120.200 0.030 0.000 2.372 219 E HA 0.521 4.871 4.350 -0.000 0.000 0.279 219 E C -0.387 176.236 176.600 0.037 0.000 0.946 219 E CA -0.204 56.215 56.400 0.032 0.000 0.769 219 E CB 0.356 30.076 29.700 0.034 0.000 1.230 219 E HN 1.482 nan 8.360 nan 0.000 0.442 220 N N 0.954 119.677 118.700 0.038 0.000 2.663 220 N HA 0.508 5.248 4.740 -0.000 0.000 0.250 220 N C 1.369 176.912 175.510 0.055 0.000 1.129 220 N CA 0.846 53.925 53.050 0.048 0.000 0.995 220 N CB -0.486 38.028 38.487 0.045 0.000 1.324 220 N HN 1.247 nan 8.380 nan 0.000 0.512 221 T N 0.365 114.950 114.554 0.052 0.000 2.399 221 T HA -0.139 4.211 4.350 -0.000 0.000 0.242 221 T C 2.725 177.467 174.700 0.070 0.000 1.348 221 T CA 3.771 65.903 62.100 0.054 0.000 1.200 221 T CB -1.097 67.798 68.868 0.045 0.000 0.862 221 T HN 1.362 nan 8.240 nan 0.000 0.404 222 L N 1.275 122.539 121.223 0.069 0.000 2.129 222 L HA 0.289 4.629 4.340 -0.000 0.000 0.212 222 L C 3.614 180.565 176.870 0.135 0.000 1.087 222 L CA 3.491 58.385 54.840 0.090 0.000 0.757 222 L CB -2.231 39.864 42.059 0.061 0.000 0.896 222 L HN 1.017 nan 8.230 nan 0.000 0.434 223 L N -0.745 120.544 121.223 0.110 0.000 2.046 223 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 223 L C 3.116 180.103 176.870 0.195 0.000 1.077 223 L CA 3.752 58.676 54.840 0.141 0.000 0.747 223 L CB -2.159 39.949 42.059 0.082 0.000 0.896 223 L HN 0.792 nan 8.230 nan 0.000 0.432 224 K N -0.107 120.376 120.400 0.138 0.000 2.062 224 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 224 K C 2.360 179.039 176.600 0.133 0.000 1.051 224 K CA 2.475 58.836 56.287 0.123 0.000 0.941 224 K CB -1.502 31.052 32.500 0.090 0.000 0.719 224 K HN 0.952 nan 8.250 nan 0.000 0.440 225 E N -0.168 120.115 120.200 0.139 0.000 2.023 225 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 225 E C 1.904 178.602 176.600 0.164 0.000 1.003 225 E CA 1.705 58.181 56.400 0.127 0.000 0.809 225 E CB -1.180 28.595 29.700 0.125 0.000 0.755 225 E HN 0.817 nan 8.360 nan 0.000 0.449 226 W N 1.445 122.775 121.300 0.050 0.000 2.338 226 W HA -0.132 4.528 4.660 -0.000 0.000 0.304 226 W C 3.052 179.634 176.519 0.105 0.000 1.212 226 W CA 3.157 60.549 57.345 0.078 0.000 1.264 226 W CB -0.508 29.004 29.460 0.087 0.000 1.142 226 W HN 0.474 nan 8.180 nan 0.000 0.512 227 S N 0.747 116.617 115.700 0.282 0.000 2.393 227 S HA -0.400 4.070 4.470 -0.000 0.000 0.234 227 S C 1.793 176.362 174.600 -0.053 0.000 1.064 227 S CA 3.518 61.800 58.200 0.137 0.000 1.088 227 S CB -1.475 61.806 63.200 0.134 0.000 0.939 227 S HN 0.403 nan 8.310 nan 0.000 0.448 228 K N 0.045 120.405 120.400 -0.067 0.000 2.362 228 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 228 K C 2.266 178.727 176.600 -0.233 0.000 1.045 228 K CA 2.227 58.443 56.287 -0.117 0.000 0.936 228 K CB -1.720 30.733 32.500 -0.077 0.000 0.747 228 K HN 0.937 nan 8.250 nan 0.000 0.467 229 K N -0.492 119.676 120.400 -0.387 0.000 2.418 229 K HA 0.269 4.589 4.320 -0.000 0.000 0.195 229 K C 0.323 176.414 176.600 -0.847 0.000 1.035 229 K CA 0.891 56.789 56.287 -0.648 0.000 1.003 229 K CB -0.316 31.645 32.500 -0.898 0.000 0.793 229 K HN 0.683 nan 8.250 nan 0.000 0.494 230 Y N -0.568 119.507 120.300 -0.375 0.000 2.615 230 Y HA 0.330 4.880 4.550 -0.000 0.000 0.341 230 Y C 0.009 175.669 175.900 -0.400 0.000 1.089 230 Y CA -1.902 55.987 58.100 -0.351 0.000 1.049 230 Y CB 1.047 39.309 38.460 -0.329 0.000 1.296 230 Y HN -0.016 nan 8.280 nan 0.000 0.470 231 N N 0.579 119.037 118.700 -0.403 0.000 2.329 231 N HA 0.212 4.952 4.740 -0.000 0.000 0.237 231 N C -0.720 174.410 175.510 -0.633 0.000 1.258 231 N CA 0.593 53.239 53.050 -0.673 0.000 0.866 231 N CB 0.758 38.436 38.487 -1.348 0.000 1.102 231 N HN 0.332 nan 8.380 nan 0.000 0.440 232 V N -0.637 119.073 119.914 -0.339 0.000 3.165 232 V HA 0.876 4.996 4.120 -0.000 0.000 0.309 232 V C -0.233 175.896 176.094 0.059 0.000 1.267 232 V CA -0.916 61.314 62.300 -0.117 0.000 1.067 232 V CB 1.770 33.547 31.823 -0.077 0.000 1.082 232 V HN 0.867 nan 8.190 nan 0.000 0.451 233 K N 0.144 120.586 120.400 0.069 0.000 2.560 233 K HA 0.493 4.813 4.320 -0.000 0.000 0.276 233 K C -1.079 175.559 176.600 0.064 0.000 1.025 233 K CA -0.658 55.701 56.287 0.121 0.000 0.974 233 K CB 0.405 32.999 32.500 0.157 0.000 1.347 233 K HN 0.851 nan 8.250 nan 0.000 0.447 234 H N 0.033 119.160 119.070 0.095 0.000 2.509 234 H HA 0.916 5.472 4.556 -0.000 0.000 0.359 234 H C 0.578 175.953 175.328 0.079 0.000 1.253 234 H CA 0.702 56.798 56.048 0.080 0.000 1.373 234 H CB 1.679 31.474 29.762 0.056 0.000 1.555 234 H HN 1.151 nan 8.280 nan 0.000 0.586 253 D N 1.556 121.985 120.400 0.048 0.000 2.552 253 D HA 0.691 5.331 4.640 -0.000 0.000 0.285 253 D C 0.120 176.468 176.300 0.080 0.000 1.206 253 D CA 0.574 54.640 54.000 0.110 0.000 0.826 253 D CB 0.072 40.956 40.800 0.140 0.000 1.179 253 D HN 1.168 nan 8.370 nan 0.000 0.508 254 E N -0.512 119.722 120.200 0.057 0.000 2.392 254 E HA 0.716 5.066 4.350 -0.000 0.000 0.264 254 E C 0.466 177.056 176.600 -0.017 0.000 1.024 254 E CA 0.419 56.821 56.400 0.004 0.000 0.903 254 E CB 1.163 30.892 29.700 0.047 0.000 0.963 254 E HN 1.803 nan 8.360 nan 0.000 0.432 255 V N 0.187 120.066 119.914 -0.057 0.000 3.119 255 V HA 0.830 4.950 4.120 -0.000 0.000 0.309 255 V C -0.906 175.269 176.094 0.134 0.000 1.304 255 V CA -0.661 61.586 62.300 -0.088 0.000 1.057 255 V CB 2.023 33.696 31.823 -0.250 0.000 1.150 255 V HN 1.166 nan 8.190 nan 0.000 0.474 256 Y N 1.299 121.608 120.300 0.016 0.000 2.583 256 Y HA 0.613 5.163 4.550 -0.000 0.000 0.303 256 Y C -0.547 175.488 175.900 0.224 0.000 1.108 256 Y CA -1.128 57.051 58.100 0.132 0.000 1.252 256 Y CB 0.235 38.772 38.460 0.128 0.000 1.114 256 Y HN 0.524 nan 8.280 nan 0.000 0.594 257 I N 5.946 126.430 120.570 -0.144 0.000 2.598 257 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 257 I C 0.015 175.907 176.117 -0.376 0.000 1.140 257 I CA 0.497 61.695 61.300 -0.169 0.000 1.420 257 I CB -0.093 37.947 38.000 0.066 0.000 1.387 257 I HN 0.486 nan 8.210 nan 0.000 0.553 258 F N 4.638 124.230 119.950 -0.597 0.000 3.205 258 F HA 0.697 5.223 4.527 -0.000 0.000 0.336 258 F C -0.701 174.721 175.800 -0.631 0.000 1.255 258 F CA -1.014 56.457 58.000 -0.882 0.000 0.998 258 F CB 0.778 39.411 39.000 -0.611 0.000 1.531 258 F HN 0.500 nan 8.300 nan 0.000 0.521 259 N N 0.000 118.597 118.700 -0.171 0.000 1.763 259 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 259 N CA 0.000 53.061 53.050 0.019 0.000 0.885 259 N CB 0.000 38.556 38.487 0.115 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667