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 2g04_1_F DATA FIRST_RESID 4 DATA SEQUENCE GGPLAGVKVI ELGGIGPGPH AGMVLADLGA DVVRVRRPGG LTMPSEDRDL DATA SEQUENCE LHRGKRIVDL DVXXXPQAML ELAAKADVLL DCFRPGTCER LGIGPDDCAS DATA SEQUENCE VNPRLIFARI TGWGQDGPLA STAGHDINYL SQTGALAAFG YADRPPMPPL DATA SEQUENCE NLVADFGGGS MLVLLGIVVA LYERERSGVG QVVDAAMVDG VSVLAQMMWT DATA SEQUENCE MKGIGSLRDQ RESFLLDGGA PFYRCYETSD GKYMAVGAIE PQFFAALLSG DATA SEQUENCE LGLSAADVPT QLDVAGYPQM YDIFAERFAS RTRDEWTRVF AGTDACVTPV DATA SEQUENCE LAWSEAANND HLKARSTVIT AHGVQQAAPA PRFSRTPAGP VRPPPAAATP DATA SEQUENCE IDEINW 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.872 174.900 -0.047 0.000 0.946 4 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 5 G N 1.802 110.559 108.800 -0.073 0.000 2.879 5 G HA2 0.097 4.057 3.960 0.000 0.000 0.686 5 G HA3 0.097 4.057 3.960 0.000 0.000 0.686 5 G C -0.939 173.850 174.900 -0.186 0.000 1.115 5 G CA -0.118 44.904 45.100 -0.130 0.000 0.770 5 G HN 0.428 nan 8.290 nan 0.000 0.601 6 P HA -0.045 nan 4.420 nan 0.000 0.221 6 P C 1.592 178.768 177.300 -0.206 0.000 1.150 6 P CA 0.929 63.833 63.100 -0.327 0.000 0.800 6 P CB 0.227 31.541 31.700 -0.643 0.000 0.787 7 L N -0.749 120.363 121.223 -0.184 0.000 2.653 7 L HA 0.264 4.604 4.340 0.000 0.000 0.232 7 L C 1.011 177.829 176.870 -0.087 0.000 1.169 7 L CA -0.684 54.087 54.840 -0.114 0.000 0.951 7 L CB -0.443 41.559 42.059 -0.095 0.000 1.181 7 L HN -0.133 nan 8.230 nan 0.000 0.460 8 A N -0.091 122.678 122.820 -0.084 0.000 2.520 8 A HA 0.412 4.732 4.320 0.000 0.000 0.245 8 A C 1.376 178.927 177.584 -0.055 0.000 1.072 8 A CA 0.840 52.843 52.037 -0.057 0.000 0.761 8 A CB -0.033 18.938 19.000 -0.049 0.000 1.004 8 A HN 0.601 nan 8.150 nan 0.000 0.499 9 G N 0.971 109.742 108.800 -0.047 0.000 2.195 9 G HA2 -0.152 3.808 3.960 0.000 0.000 0.224 9 G HA3 -0.152 3.808 3.960 0.000 0.000 0.224 9 G C 0.145 174.974 174.900 -0.118 0.000 0.990 9 G CA -0.007 45.054 45.100 -0.065 0.000 0.639 9 G HN 1.414 nan 8.290 nan 0.000 0.514 10 V N 3.270 123.116 119.914 -0.114 0.000 2.432 10 V HA 0.383 4.503 4.120 0.000 0.000 0.271 10 V C 0.302 176.257 176.094 -0.232 0.000 1.046 10 V CA -0.643 61.561 62.300 -0.161 0.000 0.945 10 V CB 1.397 33.153 31.823 -0.112 0.000 0.992 10 V HN 0.255 nan 8.190 nan 0.000 0.471 11 K N 5.050 125.185 120.400 -0.440 0.000 2.276 11 K HA 0.512 4.832 4.320 0.000 0.000 0.285 11 K C -0.695 175.624 176.600 -0.469 0.000 1.062 11 K CA -0.262 55.534 56.287 -0.817 0.000 0.918 11 K CB 1.451 32.990 32.500 -1.602 0.000 1.055 11 K HN 0.409 nan 8.250 nan 0.000 0.477 12 V N 4.098 123.906 119.914 -0.177 0.000 2.656 12 V HA 0.488 4.608 4.120 0.000 0.000 0.307 12 V C 0.059 176.230 176.094 0.129 0.000 1.051 12 V CA -0.959 61.319 62.300 -0.037 0.000 0.893 12 V CB 1.886 33.702 31.823 -0.012 0.000 0.999 12 V HN 0.583 nan 8.190 nan 0.000 0.426 13 I N 3.047 123.656 120.570 0.065 0.000 2.382 13 I HA 0.433 4.603 4.170 0.000 0.000 0.285 13 I C -0.004 176.113 176.117 -0.001 0.000 1.007 13 I CA -0.237 61.118 61.300 0.091 0.000 1.142 13 I CB 1.581 39.634 38.000 0.088 0.000 1.289 13 I HN 0.699 nan 8.210 nan 0.000 0.453 14 E N 4.997 125.200 120.200 0.005 0.000 2.197 14 E HA 0.356 4.706 4.350 0.000 0.000 0.281 14 E C -0.468 176.091 176.600 -0.068 0.000 0.995 14 E CA -0.423 55.953 56.400 -0.039 0.000 0.808 14 E CB 1.403 31.103 29.700 -0.000 0.000 1.093 14 E HN 0.491 nan 8.360 nan 0.000 0.394 15 L N 2.965 124.090 121.223 -0.163 0.000 2.924 15 L HA 0.323 4.663 4.340 0.000 0.000 0.172 15 L C 1.146 177.741 176.870 -0.459 0.000 1.292 15 L CA 0.693 55.388 54.840 -0.241 0.000 0.870 15 L CB -0.882 41.014 42.059 -0.272 0.000 1.305 15 L HN 0.621 nan 8.230 nan 0.000 0.535 16 G N -0.735 107.504 108.800 -0.934 0.000 2.484 16 G HA2 0.360 4.320 3.960 0.000 0.000 0.235 16 G HA3 0.360 4.320 3.960 0.000 0.000 0.235 16 G C 0.259 175.023 174.900 -0.227 0.000 1.282 16 G CA 0.272 44.921 45.100 -0.751 0.000 0.857 16 G HN 0.444 nan 8.290 nan 0.000 0.571 17 G N 0.452 109.218 108.800 -0.057 0.000 4.928 17 G HA2 0.508 4.468 3.960 0.000 0.000 0.321 17 G HA3 0.508 4.468 3.960 0.000 0.000 0.321 17 G C -0.524 174.424 174.900 0.080 0.000 1.455 17 G CA -0.376 44.756 45.100 0.053 0.000 1.081 17 G HN 0.813 nan 8.290 nan 0.000 0.569 18 I N -1.933 118.670 120.570 0.055 0.000 2.649 18 I HA 0.791 4.961 4.170 0.000 0.000 0.289 18 I C 0.811 176.978 176.117 0.084 0.000 1.222 18 I CA -0.649 60.696 61.300 0.074 0.000 1.046 18 I CB 1.052 39.097 38.000 0.074 0.000 1.272 18 I HN 0.591 nan 8.210 nan 0.000 0.425 19 G N 6.017 114.897 108.800 0.133 0.000 2.629 19 G HA2 -0.263 3.697 3.960 0.000 0.000 0.313 19 G HA3 -0.263 3.697 3.960 0.000 0.000 0.313 19 G C -1.031 174.056 174.900 0.311 0.000 1.217 19 G CA 0.626 45.858 45.100 0.221 0.000 0.994 19 G HN 0.641 nan 8.290 nan 0.000 0.549 20 P HA -0.199 nan 4.420 nan 0.000 0.216 20 P C 2.096 179.500 177.300 0.172 0.000 1.167 20 P CA 3.374 66.618 63.100 0.240 0.000 0.914 20 P CB -0.992 30.759 31.700 0.084 0.000 0.793 21 G N 1.518 110.363 108.800 0.074 0.000 2.672 21 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 21 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 21 G C -0.443 174.485 174.900 0.047 0.000 1.238 21 G CA 2.245 47.359 45.100 0.022 0.000 0.791 21 G HN 0.319 nan 8.290 nan 0.000 0.606 22 P HA -0.156 nan 4.420 nan 0.000 0.218 22 P C 1.421 178.726 177.300 0.010 0.000 1.149 22 P CA 1.662 64.792 63.100 0.050 0.000 0.817 22 P CB -0.317 31.396 31.700 0.022 0.000 0.785 23 H N 0.576 119.629 119.070 -0.028 0.000 2.387 23 H HA -0.031 4.525 4.556 0.000 0.000 0.299 23 H C 1.802 177.102 175.328 -0.048 0.000 1.090 23 H CA 1.638 57.629 56.048 -0.095 0.000 1.332 23 H CB -0.092 29.579 29.762 -0.151 0.000 1.386 23 H HN 0.008 nan 8.280 nan 0.000 0.516 24 A N 0.630 123.441 122.820 -0.014 0.000 1.877 24 A HA -0.089 4.231 4.320 0.000 0.000 0.216 24 A C 2.784 180.318 177.584 -0.083 0.000 1.186 24 A CA 1.458 53.463 52.037 -0.054 0.000 0.620 24 A CB -1.334 17.681 19.000 0.024 0.000 0.822 24 A HN 0.563 nan 8.150 nan 0.000 0.443 25 G N -0.465 108.311 108.800 -0.041 0.000 2.469 25 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 25 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 25 G C 1.655 176.529 174.900 -0.044 0.000 1.150 25 G CA 1.402 46.490 45.100 -0.020 0.000 0.763 25 G HN 0.518 nan 8.290 nan 0.000 0.561 26 M N 0.413 119.955 119.600 -0.097 0.000 2.065 26 M HA -0.121 4.359 4.480 0.000 0.000 0.259 26 M C 2.563 178.787 176.300 -0.127 0.000 1.069 26 M CA 1.749 56.978 55.300 -0.118 0.000 1.110 26 M CB -0.254 32.229 32.600 -0.194 0.000 1.328 26 M HN 0.120 nan 8.290 nan 0.000 0.405 27 V N 1.087 120.883 119.914 -0.197 0.000 2.332 27 V HA -0.290 3.830 4.120 0.000 0.000 0.248 27 V C 2.455 178.509 176.094 -0.067 0.000 1.055 27 V CA 1.376 63.593 62.300 -0.139 0.000 1.038 27 V CB -0.944 30.783 31.823 -0.159 0.000 0.651 27 V HN 0.453 nan 8.190 nan 0.000 0.450 28 L N 0.411 121.598 121.223 -0.061 0.000 2.042 28 L HA -0.149 4.191 4.340 0.000 0.000 0.210 28 L C 2.556 179.410 176.870 -0.027 0.000 1.076 28 L CA 2.364 57.182 54.840 -0.036 0.000 0.749 28 L CB -1.353 40.688 42.059 -0.029 0.000 0.893 28 L HN 0.322 nan 8.230 nan 0.000 0.432 29 A N -1.063 121.745 122.820 -0.020 0.000 1.897 29 A HA -0.163 4.157 4.320 0.000 0.000 0.215 29 A C 1.958 179.537 177.584 -0.009 0.000 1.181 29 A CA 1.469 53.504 52.037 -0.003 0.000 0.620 29 A CB -0.576 18.431 19.000 0.012 0.000 0.821 29 A HN 0.401 nan 8.150 nan 0.000 0.443 30 D N -0.207 120.182 120.400 -0.019 0.000 2.190 30 D HA -0.119 4.521 4.640 0.000 0.000 0.200 30 D C 1.090 177.385 176.300 -0.009 0.000 0.992 30 D CA 0.981 54.974 54.000 -0.012 0.000 0.854 30 D CB -0.199 40.589 40.800 -0.020 0.000 0.936 30 D HN 0.285 nan 8.370 nan 0.000 0.462 31 L N -0.931 120.278 121.223 -0.023 0.000 2.629 31 L HA 0.290 4.630 4.340 0.000 0.000 0.230 31 L C 1.722 178.542 176.870 -0.084 0.000 1.151 31 L CA 0.497 55.303 54.840 -0.057 0.000 0.924 31 L CB 0.027 42.048 42.059 -0.064 0.000 1.137 31 L HN 0.196 nan 8.230 nan 0.000 0.457 32 G N -1.650 107.121 108.800 -0.048 0.000 2.213 32 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 32 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 32 G C 0.635 175.518 174.900 -0.028 0.000 0.992 32 G CA -0.047 45.027 45.100 -0.043 0.000 0.632 32 G HN 0.616 nan 8.290 nan 0.000 0.511 33 A N 0.332 123.134 122.820 -0.030 0.000 2.425 33 A HA 0.471 4.791 4.320 0.000 0.000 0.242 33 A C 0.323 177.921 177.584 0.024 0.000 1.077 33 A CA 0.717 52.742 52.037 -0.020 0.000 0.781 33 A CB 0.311 19.293 19.000 -0.030 0.000 1.020 33 A HN 0.344 nan 8.150 nan 0.000 0.494 34 D N 2.167 122.599 120.400 0.053 0.000 2.494 34 D HA 0.349 4.989 4.640 0.000 0.000 0.217 34 D C -0.601 175.834 176.300 0.224 0.000 1.153 34 D CA 0.032 54.132 54.000 0.166 0.000 0.954 34 D CB 0.284 41.254 40.800 0.284 0.000 1.034 34 D HN 0.133 nan 8.370 nan 0.000 0.518 35 V N 3.015 123.019 119.914 0.150 0.000 2.567 35 V HA 0.363 4.483 4.120 0.000 0.000 0.289 35 V C 0.455 176.640 176.094 0.152 0.000 1.049 35 V CA -0.647 61.737 62.300 0.141 0.000 0.969 35 V CB 1.915 33.782 31.823 0.073 0.000 0.995 35 V HN 0.237 nan 8.190 nan 0.000 0.471 36 V N 5.237 125.251 119.914 0.167 0.000 2.524 36 V HA 0.433 4.553 4.120 0.000 0.000 0.297 36 V C -0.010 176.106 176.094 0.035 0.000 1.035 36 V CA -0.826 61.516 62.300 0.069 0.000 0.867 36 V CB 1.849 33.671 31.823 -0.001 0.000 1.004 36 V HN 0.767 nan 8.190 nan 0.000 0.426 37 R N 2.629 123.116 120.500 -0.021 0.000 2.490 37 R HA 0.579 4.919 4.340 0.000 0.000 0.280 37 R C -0.933 175.341 176.300 -0.043 0.000 1.077 37 R CA -0.229 55.843 56.100 -0.047 0.000 1.065 37 R CB 1.772 31.992 30.300 -0.133 0.000 1.003 37 R HN 0.473 nan 8.270 nan 0.000 0.470 38 V N 5.235 125.138 119.914 -0.017 0.000 2.409 38 V HA 0.438 4.558 4.120 0.000 0.000 0.290 38 V C -0.718 175.397 176.094 0.035 0.000 1.017 38 V CA -0.861 61.443 62.300 0.006 0.000 0.841 38 V CB 1.454 33.298 31.823 0.034 0.000 1.003 38 V HN 0.780 nan 8.190 nan 0.000 0.426 39 R N 3.274 123.788 120.500 0.024 0.000 2.710 39 R HA 0.631 4.971 4.340 0.000 0.000 0.270 39 R C -0.512 175.810 176.300 0.035 0.000 1.021 39 R CA -1.094 55.037 56.100 0.053 0.000 0.889 39 R CB 0.775 31.095 30.300 0.033 0.000 1.243 39 R HN 0.630 nan 8.270 nan 0.000 0.464 40 R N 1.761 122.291 120.500 0.050 0.000 2.756 40 R HA 0.132 4.472 4.340 0.000 0.000 0.264 40 R C -1.647 174.663 176.300 0.016 0.000 1.026 40 R CA -0.864 55.253 56.100 0.029 0.000 1.121 40 R CB -0.069 30.249 30.300 0.031 0.000 0.999 40 R HN 0.579 nan 8.270 nan 0.000 0.449 41 P HA -0.090 nan 4.420 nan 0.000 0.216 41 P C 1.176 178.479 177.300 0.004 0.000 1.153 41 P CA 1.575 64.675 63.100 0.000 0.000 0.844 41 P CB -0.250 31.448 31.700 -0.003 0.000 0.787 42 G N 0.377 109.182 108.800 0.009 0.000 2.916 42 G HA2 0.079 4.039 3.960 0.000 0.000 0.205 42 G HA3 0.079 4.039 3.960 0.000 0.000 0.205 42 G C 0.907 175.818 174.900 0.018 0.000 1.163 42 G CA 0.083 45.190 45.100 0.011 0.000 0.821 42 G HN 0.454 nan 8.290 nan 0.000 0.515 43 G N -0.035 108.777 108.800 0.020 0.000 2.187 43 G HA2 0.186 4.146 3.960 0.000 0.000 0.239 43 G HA3 0.186 4.146 3.960 0.000 0.000 0.239 43 G C 0.242 175.159 174.900 0.028 0.000 1.200 43 G CA -0.323 44.794 45.100 0.029 0.000 0.888 43 G HN 0.209 nan 8.290 nan 0.000 0.482 44 L N 2.804 124.049 121.223 0.036 0.000 2.984 44 L HA 0.207 4.547 4.340 0.000 0.000 0.246 44 L C 1.648 178.542 176.870 0.040 0.000 1.268 44 L CA -0.244 54.616 54.840 0.034 0.000 1.054 44 L CB -0.361 41.718 42.059 0.033 0.000 1.393 44 L HN 0.685 nan 8.230 nan 0.000 0.532 45 T N -1.902 112.679 114.554 0.045 0.000 2.932 45 T HA 0.359 4.709 4.350 0.000 0.000 0.312 45 T C 0.099 174.827 174.700 0.047 0.000 1.071 45 T CA -0.362 61.772 62.100 0.056 0.000 1.128 45 T CB 1.334 70.245 68.868 0.072 0.000 0.984 45 T HN 0.093 nan 8.240 nan 0.000 0.549 46 M N 4.078 123.707 119.600 0.047 0.000 2.213 46 M HA 0.426 4.906 4.480 0.000 0.000 0.286 46 M C -2.644 173.675 176.300 0.031 0.000 1.008 46 M CA -2.201 53.118 55.300 0.033 0.000 0.937 46 M CB 1.698 34.313 32.600 0.024 0.000 1.600 46 M HN 0.786 nan 8.290 nan 0.000 0.450 47 P HA 0.312 nan 4.420 nan 0.000 0.293 47 P C -0.565 176.757 177.300 0.037 0.000 1.304 47 P CA -0.391 62.723 63.100 0.023 0.000 0.767 47 P CB 0.457 32.164 31.700 0.011 0.000 1.247 48 S N -0.449 115.268 115.700 0.028 0.000 2.546 48 S HA -0.041 4.429 4.470 0.000 0.000 0.290 48 S C 1.370 175.999 174.600 0.048 0.000 1.290 48 S CA -0.139 58.078 58.200 0.029 0.000 1.069 48 S CB -0.362 62.847 63.200 0.015 0.000 0.846 48 S HN 0.333 nan 8.310 nan 0.000 0.495 49 E N 3.408 123.642 120.200 0.056 0.000 2.136 49 E HA -0.278 4.072 4.350 0.000 0.000 0.202 49 E C 1.085 177.731 176.600 0.077 0.000 1.019 49 E CA 1.988 58.444 56.400 0.092 0.000 0.819 49 E CB -0.465 29.226 29.700 -0.015 0.000 0.739 49 E HN 0.984 nan 8.360 nan 0.000 0.458 50 D N -0.181 120.235 120.400 0.027 0.000 2.392 50 D HA -0.094 4.546 4.640 0.000 0.000 0.228 50 D C 1.226 177.536 176.300 0.015 0.000 1.003 50 D CA 0.508 54.515 54.000 0.012 0.000 0.917 50 D CB 0.113 40.907 40.800 -0.009 0.000 0.890 50 D HN -0.078 nan 8.370 nan 0.000 0.532 51 R N -0.361 120.157 120.500 0.030 0.000 2.590 51 R HA 0.222 4.562 4.340 0.000 0.000 0.410 51 R C -0.979 175.334 176.300 0.022 0.000 1.010 51 R CA -0.391 55.721 56.100 0.019 0.000 1.155 51 R CB 0.345 30.651 30.300 0.010 0.000 1.455 51 R HN 0.030 nan 8.270 nan 0.000 0.567 52 D N 0.494 120.923 120.400 0.047 0.000 2.454 52 D HA 0.120 4.760 4.640 0.000 0.000 0.225 52 D C 1.046 177.333 176.300 -0.022 0.000 1.081 52 D CA -0.246 53.762 54.000 0.013 0.000 0.864 52 D CB 0.885 41.717 40.800 0.053 0.000 1.040 52 D HN 0.053 nan 8.370 nan 0.000 0.517 53 L N 3.089 124.288 121.223 -0.040 0.000 2.357 53 L HA -0.178 4.162 4.340 0.000 0.000 0.220 53 L C 1.992 178.815 176.870 -0.080 0.000 1.123 53 L CA 0.801 55.617 54.840 -0.040 0.000 0.782 53 L CB -0.087 41.944 42.059 -0.047 0.000 0.910 53 L HN 0.498 nan 8.230 nan 0.000 0.442 54 L N -1.341 119.779 121.223 -0.171 0.000 2.599 54 L HA -0.077 4.263 4.340 0.000 0.000 0.230 54 L C 1.607 178.300 176.870 -0.296 0.000 1.141 54 L CA 0.237 54.924 54.840 -0.254 0.000 0.877 54 L CB -0.424 41.438 42.059 -0.328 0.000 1.009 54 L HN 0.381 nan 8.230 nan 0.000 0.447 55 H N -0.107 118.956 119.070 -0.011 0.000 2.893 55 H HA 0.147 4.703 4.556 0.000 0.000 0.270 55 H C 0.553 175.876 175.328 -0.009 0.000 1.095 55 H CA -0.373 55.668 56.048 -0.011 0.000 1.186 55 H CB 0.325 30.082 29.762 -0.008 0.000 1.562 55 H HN 0.329 nan 8.280 nan 0.000 0.536 56 R N 0.782 121.333 120.500 0.085 0.000 2.566 56 R HA 0.088 4.428 4.340 0.000 0.000 0.273 56 R C 0.961 177.294 176.300 0.055 0.000 0.981 56 R CA 1.101 57.240 56.100 0.064 0.000 1.091 56 R CB -0.032 30.303 30.300 0.059 0.000 0.924 56 R HN 0.237 nan 8.270 nan 0.000 0.411 57 G N 1.541 110.371 108.800 0.050 0.000 2.189 57 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 57 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 57 G C -0.203 174.720 174.900 0.039 0.000 0.975 57 G CA 0.974 46.099 45.100 0.041 0.000 0.644 57 G HN 0.662 nan 8.290 nan 0.000 0.537 58 K N -0.648 119.779 120.400 0.044 0.000 2.267 58 K HA 0.795 5.115 4.320 0.000 0.000 0.236 58 K C 0.496 177.099 176.600 0.004 0.000 1.030 58 K CA -0.813 55.497 56.287 0.039 0.000 0.930 58 K CB 0.930 33.469 32.500 0.064 0.000 1.182 58 K HN 0.126 nan 8.250 nan 0.000 0.474 59 R N 1.170 121.660 120.500 -0.017 0.000 2.502 59 R HA 0.377 4.717 4.340 0.000 0.000 0.300 59 R C -0.820 175.432 176.300 -0.080 0.000 0.984 59 R CA -0.797 55.272 56.100 -0.053 0.000 0.882 59 R CB 1.011 31.270 30.300 -0.067 0.000 1.180 59 R HN 0.407 nan 8.270 nan 0.000 0.444 60 I N 3.255 123.768 120.570 -0.096 0.000 2.472 60 I HA 0.307 4.477 4.170 0.000 0.000 0.290 60 I C 0.202 176.264 176.117 -0.091 0.000 1.016 60 I CA -0.590 60.643 61.300 -0.111 0.000 1.348 60 I CB 1.490 39.416 38.000 -0.124 0.000 1.417 60 I HN 0.267 nan 8.210 nan 0.000 0.521 61 V N 4.888 124.753 119.914 -0.082 0.000 2.567 61 V HA 0.209 4.329 4.120 0.000 0.000 0.298 61 V C -0.514 175.552 176.094 -0.048 0.000 1.047 61 V CA -1.031 61.225 62.300 -0.072 0.000 0.880 61 V CB 2.058 33.830 31.823 -0.087 0.000 1.009 61 V HN 0.625 nan 8.190 nan 0.000 0.429 62 D N 4.391 124.767 120.400 -0.041 0.000 2.425 62 D HA 0.396 5.036 4.640 0.000 0.000 0.247 62 D C -0.285 176.005 176.300 -0.017 0.000 1.147 62 D CA 0.242 54.228 54.000 -0.024 0.000 0.879 62 D CB 2.060 42.846 40.800 -0.023 0.000 1.179 62 D HN 0.342 nan 8.370 nan 0.000 0.456 63 L N 2.937 124.159 121.223 -0.002 0.000 2.691 63 L HA 0.037 4.377 4.340 0.000 0.000 0.239 63 L C -0.797 176.085 176.870 0.019 0.000 1.062 63 L CA -0.444 54.400 54.840 0.006 0.000 1.002 63 L CB 0.757 42.819 42.059 0.005 0.000 1.232 63 L HN 0.273 nan 8.230 nan 0.000 0.542 64 D N 1.946 122.353 120.400 0.013 0.000 2.472 64 D HA 0.289 4.929 4.640 0.000 0.000 0.237 64 D C -0.420 175.886 176.300 0.011 0.000 1.141 64 D CA 0.419 54.426 54.000 0.012 0.000 0.875 64 D CB 1.383 42.185 40.800 0.004 0.000 1.192 64 D HN 0.265 nan 8.370 nan 0.000 0.450 70 Q N 1.002 120.812 119.800 0.017 0.000 2.415 70 Q HA 0.116 4.456 4.340 0.000 0.000 0.206 70 Q C 0.901 176.920 176.000 0.031 0.000 0.946 70 Q CA 1.166 56.985 55.803 0.026 0.000 0.951 70 Q CB -0.267 28.487 28.738 0.026 0.000 1.026 70 Q HN 0.442 nan 8.270 nan 0.000 0.510 71 A N 0.706 123.541 122.820 0.024 0.000 2.292 71 A HA -0.074 4.246 4.320 0.000 0.000 0.209 71 A C 1.866 179.469 177.584 0.032 0.000 1.209 71 A CA 1.062 53.114 52.037 0.024 0.000 0.746 71 A CB -0.726 18.282 19.000 0.015 0.000 0.764 71 A HN 0.535 nan 8.150 nan 0.000 0.492 72 M N -1.172 118.453 119.600 0.041 0.000 2.476 72 M HA 0.125 4.606 4.480 0.000 0.000 0.262 72 M C 1.425 177.766 176.300 0.069 0.000 1.111 72 M CA 0.815 56.147 55.300 0.054 0.000 1.127 72 M CB -0.138 32.499 32.600 0.062 0.000 1.376 72 M HN 0.417 nan 8.290 nan 0.000 0.465 73 L N 0.441 121.704 121.223 0.066 0.000 2.129 73 L HA -0.240 4.100 4.340 0.000 0.000 0.212 73 L C 1.936 178.848 176.870 0.070 0.000 1.087 73 L CA 1.504 56.388 54.840 0.073 0.000 0.757 73 L CB -0.726 41.371 42.059 0.062 0.000 0.896 73 L HN 0.382 nan 8.230 nan 0.000 0.434 74 E N -0.169 120.066 120.200 0.060 0.000 2.268 74 E HA -0.198 4.152 4.350 0.000 0.000 0.195 74 E C 2.202 178.850 176.600 0.080 0.000 0.995 74 E CA 0.742 57.177 56.400 0.059 0.000 0.836 74 E CB -0.018 29.708 29.700 0.043 0.000 0.763 74 E HN 0.515 nan 8.360 nan 0.000 0.491 75 L N 0.469 121.748 121.223 0.093 0.000 2.145 75 L HA 0.027 4.367 4.340 0.000 0.000 0.201 75 L C 2.431 179.417 176.870 0.193 0.000 1.075 75 L CA 0.800 55.726 54.840 0.143 0.000 0.773 75 L CB -0.202 41.924 42.059 0.113 0.000 0.936 75 L HN 0.106 nan 8.230 nan 0.000 0.451 76 A N 0.240 123.144 122.820 0.139 0.000 1.892 76 A HA -0.285 4.035 4.320 0.000 0.000 0.218 76 A C 2.390 180.024 177.584 0.083 0.000 1.188 76 A CA 1.906 54.009 52.037 0.109 0.000 0.631 76 A CB -1.067 17.987 19.000 0.091 0.000 0.822 76 A HN 0.551 nan 8.150 nan 0.000 0.447 77 A N -0.482 122.387 122.820 0.082 0.000 2.093 77 A HA -0.210 4.110 4.320 0.000 0.000 0.222 77 A C 1.971 179.585 177.584 0.052 0.000 1.162 77 A CA 2.003 54.076 52.037 0.060 0.000 0.655 77 A CB -0.403 18.632 19.000 0.059 0.000 0.805 77 A HN 0.660 nan 8.150 nan 0.000 0.461 78 K N -1.075 119.380 120.400 0.091 0.000 2.354 78 K HA 0.412 4.732 4.320 0.000 0.000 0.194 78 K C 0.715 177.280 176.600 -0.058 0.000 1.045 78 K CA 0.379 56.719 56.287 0.089 0.000 1.026 78 K CB 0.284 32.927 32.500 0.239 0.000 0.866 78 K HN 0.382 nan 8.250 nan 0.000 0.530 79 A N 1.354 124.122 122.820 -0.086 0.000 2.286 79 A HA 0.168 4.488 4.320 0.000 0.000 0.286 79 A C 0.065 177.493 177.584 -0.259 0.000 1.097 79 A CA -0.488 51.331 52.037 -0.364 0.000 0.821 79 A CB 0.501 19.370 19.000 -0.218 0.000 1.076 79 A HN 0.010 nan 8.150 nan 0.000 0.490 80 D N -0.658 119.549 120.400 -0.322 0.000 2.259 80 D HA 0.132 4.772 4.640 0.000 0.000 0.216 80 D C 0.138 176.359 176.300 -0.133 0.000 0.961 80 D CA 1.364 55.246 54.000 -0.196 0.000 0.878 80 D CB 0.329 41.005 40.800 -0.206 0.000 1.009 80 D HN 0.273 nan 8.370 nan 0.000 0.490 81 V N 1.285 121.109 119.914 -0.151 0.000 2.823 81 V HA 0.445 4.565 4.120 0.000 0.000 0.312 81 V C -0.781 175.243 176.094 -0.116 0.000 1.072 81 V CA -1.029 61.207 62.300 -0.107 0.000 0.937 81 V CB 2.771 34.539 31.823 -0.091 0.000 1.013 81 V HN -0.081 nan 8.190 nan 0.000 0.430 82 L N 4.347 125.472 121.223 -0.163 0.000 2.372 82 L HA 0.641 4.981 4.340 0.000 0.000 0.273 82 L C -0.951 175.727 176.870 -0.321 0.000 0.989 82 L CA -0.421 54.270 54.840 -0.249 0.000 0.841 82 L CB 1.405 43.233 42.059 -0.386 0.000 1.225 82 L HN 0.678 nan 8.230 nan 0.000 0.414 83 L N 4.874 125.969 121.223 -0.214 0.000 2.328 83 L HA 0.400 4.740 4.340 0.000 0.000 0.280 83 L C -0.469 176.266 176.870 -0.225 0.000 1.111 83 L CA -0.083 54.645 54.840 -0.187 0.000 0.909 83 L CB 0.256 42.251 42.059 -0.107 0.000 1.277 83 L HN 0.670 nan 8.230 nan 0.000 0.433 84 D N 2.857 123.097 120.400 -0.266 0.000 2.348 84 D HA 0.116 4.756 4.640 0.000 0.000 0.253 84 D C 0.151 176.358 176.300 -0.155 0.000 1.161 84 D CA -0.071 53.816 54.000 -0.189 0.000 0.876 84 D CB 0.859 41.634 40.800 -0.041 0.000 1.160 84 D HN 0.617 nan 8.370 nan 0.000 0.459 85 C N 4.175 123.285 119.300 -0.318 0.000 3.255 85 C HA 0.374 4.834 4.460 0.000 0.000 0.282 85 C C 0.206 175.062 174.990 -0.224 0.000 1.441 85 C CA -0.706 58.157 59.018 -0.258 0.000 1.785 85 C CB -1.797 25.774 27.740 -0.281 0.000 2.583 85 C HN 0.481 nan 8.230 nan 0.000 0.615 86 F N 1.241 121.215 119.950 0.039 0.000 2.380 86 F HA 0.438 4.965 4.527 -0.000 0.000 0.319 86 F C 1.254 177.083 175.800 0.049 0.000 1.113 86 F CA -0.927 57.100 58.000 0.045 0.000 1.056 86 F CB 0.504 39.536 39.000 0.053 0.000 1.289 86 F HN -0.123 nan 8.300 nan 0.000 0.515 87 R N 0.702 121.368 120.500 0.276 0.000 2.861 87 R HA 0.112 4.452 4.340 0.000 0.000 0.268 87 R C -2.458 173.941 176.300 0.165 0.000 1.027 87 R CA -1.237 54.966 56.100 0.172 0.000 1.163 87 R CB -0.556 29.827 30.300 0.139 0.000 1.060 87 R HN 0.184 nan 8.270 nan 0.000 0.483 88 P HA 0.053 nan 4.420 nan 0.000 0.271 88 P C 0.675 178.033 177.300 0.096 0.000 1.216 88 P CA 0.850 64.018 63.100 0.114 0.000 0.771 88 P CB 0.690 32.448 31.700 0.096 0.000 0.864 89 G N 2.368 111.221 108.800 0.089 0.000 2.729 89 G HA2 -0.352 3.608 3.960 0.000 0.000 0.216 89 G HA3 -0.352 3.608 3.960 0.000 0.000 0.216 89 G C 1.438 176.373 174.900 0.058 0.000 1.252 89 G CA 0.671 45.807 45.100 0.060 0.000 0.751 89 G HN 0.571 nan 8.290 nan 0.000 0.527 90 T N -1.070 113.518 114.554 0.057 0.000 2.721 90 T HA -0.269 4.081 4.350 0.000 0.000 0.268 90 T C 2.400 177.097 174.700 -0.004 0.000 1.038 90 T CA 2.584 64.682 62.100 -0.003 0.000 1.145 90 T CB -1.126 67.716 68.868 -0.043 0.000 0.858 90 T HN 1.236 nan 8.240 nan 0.000 0.459 91 C N 2.681 122.054 119.300 0.121 0.000 2.440 91 C HA 0.002 4.462 4.460 0.000 0.000 0.278 91 C C 2.822 177.903 174.990 0.151 0.000 1.295 91 C CA 1.139 60.281 59.018 0.207 0.000 1.738 91 C CB -1.089 26.885 27.740 0.391 0.000 1.987 91 C HN 0.768 nan 8.230 nan 0.000 0.492 92 E N -0.191 120.072 120.200 0.105 0.000 2.474 92 E HA -0.065 4.285 4.350 0.000 0.000 0.194 92 E C 1.977 178.594 176.600 0.029 0.000 1.041 92 E CA 0.048 56.483 56.400 0.058 0.000 0.874 92 E CB -0.490 29.219 29.700 0.015 0.000 0.914 92 E HN 0.610 nan 8.360 nan 0.000 0.498 93 R N 0.610 121.121 120.500 0.018 0.000 2.193 93 R HA 0.138 4.478 4.340 0.000 0.000 0.213 93 R C 0.980 177.276 176.300 -0.006 0.000 1.055 93 R CA 0.276 56.375 56.100 -0.000 0.000 0.995 93 R CB 0.158 30.450 30.300 -0.013 0.000 0.893 93 R HN 0.117 nan 8.270 nan 0.000 0.459 94 L N -2.671 118.550 121.223 -0.003 0.000 2.635 94 L HA 0.325 4.665 4.340 0.000 0.000 0.250 94 L C 1.910 178.794 176.870 0.023 0.000 1.117 94 L CA -0.318 54.520 54.840 -0.003 0.000 0.834 94 L CB 0.297 42.343 42.059 -0.021 0.000 1.544 94 L HN 0.045 nan 8.230 nan 0.000 0.511 95 G N 0.617 109.434 108.800 0.027 0.000 2.491 95 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 95 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 95 G C 0.779 175.717 174.900 0.065 0.000 1.180 95 G CA 0.639 45.763 45.100 0.039 0.000 0.774 95 G HN 0.541 nan 8.290 nan 0.000 0.562 96 I N -1.072 119.554 120.570 0.093 0.000 3.112 96 I HA 0.532 4.702 4.170 0.000 0.000 0.284 96 I C 0.522 176.746 176.117 0.177 0.000 1.227 96 I CA 0.073 61.465 61.300 0.153 0.000 1.369 96 I CB 0.324 38.437 38.000 0.188 0.000 1.376 96 I HN 0.397 nan 8.210 nan 0.000 0.608 97 G N 2.778 111.732 108.800 0.256 0.000 2.358 97 G HA2 0.253 4.213 3.960 0.000 0.000 0.303 97 G HA3 0.253 4.213 3.960 0.000 0.000 0.303 97 G C -2.734 172.101 174.900 -0.108 0.000 1.537 97 G CA -0.647 44.516 45.100 0.105 0.000 0.928 97 G HN 0.360 nan 8.290 nan 0.000 0.656 98 P HA -0.100 nan 4.420 nan 0.000 0.216 98 P C 1.207 178.371 177.300 -0.226 0.000 1.154 98 P CA 1.669 64.335 63.100 -0.723 0.000 0.865 98 P CB 0.251 31.496 31.700 -0.758 0.000 0.789 99 D N -0.654 119.652 120.400 -0.157 0.000 2.075 99 D HA -0.148 4.492 4.640 0.000 0.000 0.196 99 D C 1.614 177.902 176.300 -0.020 0.000 0.985 99 D CA 1.188 55.146 54.000 -0.070 0.000 0.834 99 D CB -0.927 39.840 40.800 -0.056 0.000 0.987 99 D HN 0.197 nan 8.370 nan 0.000 0.452 100 D N 0.639 121.039 120.400 0.000 0.000 2.116 100 D HA -0.146 4.494 4.640 0.000 0.000 0.193 100 D C 2.342 178.676 176.300 0.056 0.000 0.998 100 D CA 0.774 54.793 54.000 0.032 0.000 0.836 100 D CB -0.600 40.228 40.800 0.047 0.000 0.951 100 D HN 0.225 nan 8.370 nan 0.000 0.449 101 C N 1.378 120.735 119.300 0.095 0.000 2.429 101 C HA -0.067 4.393 4.460 0.000 0.000 0.277 101 C C 3.051 178.093 174.990 0.085 0.000 1.262 101 C CA 0.639 59.733 59.018 0.127 0.000 1.733 101 C CB -1.065 26.823 27.740 0.248 0.000 2.010 101 C HN 0.396 nan 8.230 nan 0.000 0.483 102 A N 0.778 123.633 122.820 0.058 0.000 1.892 102 A HA -0.227 4.093 4.320 0.000 0.000 0.218 102 A C 2.240 179.840 177.584 0.027 0.000 1.188 102 A CA 2.608 54.665 52.037 0.034 0.000 0.631 102 A CB -0.890 18.114 19.000 0.006 0.000 0.822 102 A HN 0.600 nan 8.150 nan 0.000 0.447 103 S N -0.500 115.214 115.700 0.024 0.000 2.348 103 S HA -0.171 4.299 4.470 0.000 0.000 0.221 103 S C 2.023 176.638 174.600 0.025 0.000 1.033 103 S CA 1.818 60.030 58.200 0.020 0.000 1.010 103 S CB -0.952 62.259 63.200 0.018 0.000 0.891 103 S HN 0.996 nan 8.310 nan 0.000 0.442 104 V N -0.089 119.846 119.914 0.035 0.000 2.667 104 V HA 0.146 4.266 4.120 0.000 0.000 0.252 104 V C 0.593 176.708 176.094 0.035 0.000 1.065 104 V CA 1.161 63.483 62.300 0.037 0.000 1.083 104 V CB -0.709 31.143 31.823 0.048 0.000 0.692 104 V HN 0.526 nan 8.190 nan 0.000 0.468 105 N N 0.656 119.378 118.700 0.038 0.000 2.699 105 N HA 0.277 5.017 4.740 0.000 0.000 0.271 105 N C -2.618 172.910 175.510 0.029 0.000 1.216 105 N CA -0.636 52.431 53.050 0.029 0.000 0.844 105 N CB 2.140 40.644 38.487 0.029 0.000 1.462 105 N HN 0.062 nan 8.380 nan 0.000 0.555 106 P HA 0.011 nan 4.420 nan 0.000 0.245 106 P C 0.494 177.800 177.300 0.011 0.000 1.212 106 P CA 0.294 63.403 63.100 0.016 0.000 0.774 106 P CB 0.309 32.014 31.700 0.008 0.000 0.999 107 R N -0.760 119.742 120.500 0.004 0.000 2.300 107 R HA 0.178 4.518 4.340 0.000 0.000 0.199 107 R C 0.902 177.198 176.300 -0.007 0.000 0.920 107 R CA -0.548 55.546 56.100 -0.009 0.000 1.046 107 R CB -0.730 29.555 30.300 -0.025 0.000 0.984 107 R HN 0.243 nan 8.270 nan 0.000 0.493 108 L N 1.897 123.128 121.223 0.013 0.000 2.456 108 L HA 0.105 4.445 4.340 0.000 0.000 0.272 108 L C -0.098 176.802 176.870 0.050 0.000 1.189 108 L CA 0.379 55.234 54.840 0.025 0.000 0.846 108 L CB 0.455 42.553 42.059 0.065 0.000 1.111 108 L HN -0.081 nan 8.230 nan 0.000 0.475 109 I N 6.027 126.616 120.570 0.031 0.000 2.337 109 I HA 0.118 4.288 4.170 0.000 0.000 0.285 109 I C -0.447 175.715 176.117 0.074 0.000 1.041 109 I CA -0.136 61.194 61.300 0.050 0.000 1.199 109 I CB 0.158 38.163 38.000 0.009 0.000 1.370 109 I HN 0.522 nan 8.210 nan 0.000 0.470 110 F N 5.901 125.853 119.950 0.003 0.000 2.462 110 F HA 0.516 5.043 4.527 0.000 0.000 0.354 110 F C 0.822 176.629 175.800 0.011 0.000 1.192 110 F CA -0.431 57.575 58.000 0.011 0.000 1.173 110 F CB 0.467 39.477 39.000 0.017 0.000 1.402 110 F HN 0.560 nan 8.300 nan 0.000 0.595 111 A N 6.413 129.244 122.820 0.018 0.000 2.316 111 A HA 0.781 5.101 4.320 0.000 0.000 0.284 111 A C -0.382 177.227 177.584 0.043 0.000 1.115 111 A CA -0.634 51.430 52.037 0.045 0.000 0.812 111 A CB 0.624 19.616 19.000 -0.013 0.000 1.064 111 A HN 0.799 nan 8.150 nan 0.000 0.489 112 R N 1.609 122.162 120.500 0.088 0.000 2.531 112 R HA 0.401 4.741 4.340 0.000 0.000 0.293 112 R C -1.881 174.440 176.300 0.035 0.000 1.124 112 R CA -0.484 55.668 56.100 0.086 0.000 0.945 112 R CB 1.212 31.626 30.300 0.190 0.000 1.195 112 R HN 0.581 nan 8.270 nan 0.000 0.433 113 I N 1.617 122.186 120.570 -0.003 0.000 2.331 113 I HA 0.435 4.605 4.170 0.000 0.000 0.292 113 I C 0.151 176.232 176.117 -0.060 0.000 0.998 113 I CA -0.086 61.196 61.300 -0.030 0.000 1.267 113 I CB 1.775 39.758 38.000 -0.028 0.000 1.386 113 I HN 0.455 nan 8.210 nan 0.000 0.476 114 T N 3.018 117.504 114.554 -0.113 0.000 2.883 114 T HA 0.438 4.788 4.350 0.000 0.000 0.301 114 T C 0.962 175.401 174.700 -0.435 0.000 1.158 114 T CA -0.434 61.554 62.100 -0.186 0.000 1.007 114 T CB 1.853 70.668 68.868 -0.088 0.000 1.186 114 T HN 0.736 nan 8.240 nan 0.000 0.499 115 G N -0.485 107.839 108.800 -0.794 0.000 2.396 115 G HA2 -0.032 3.928 3.960 0.000 0.000 0.214 115 G HA3 -0.032 3.928 3.960 0.000 0.000 0.214 115 G C 0.727 174.858 174.900 -1.281 0.000 1.166 115 G CA 0.116 44.027 45.100 -1.981 0.000 0.793 115 G HN 0.825 nan 8.290 nan 0.000 0.533 116 W N 0.232 121.313 121.300 -0.365 0.000 2.996 116 W HA 0.449 5.109 4.660 -0.000 0.000 0.270 116 W C 1.368 177.826 176.519 -0.101 0.000 1.280 116 W CA 0.029 57.284 57.345 -0.150 0.000 1.549 116 W CB 0.630 30.069 29.460 -0.034 0.000 1.079 116 W HN 0.498 nan 8.180 nan 0.000 0.629 117 G N 0.658 109.498 108.800 0.067 0.000 2.685 117 G HA2 -0.242 3.718 3.960 0.000 0.000 0.387 117 G HA3 -0.242 3.718 3.960 0.000 0.000 0.387 117 G C 0.308 175.255 174.900 0.078 0.000 1.324 117 G CA -0.219 44.912 45.100 0.051 0.000 0.878 117 G HN -0.034 nan 8.290 nan 0.000 0.527 118 Q N 0.113 119.948 119.800 0.058 0.000 2.033 118 Q HA 0.092 4.432 4.340 0.000 0.000 0.196 118 Q C 0.941 176.971 176.000 0.050 0.000 0.970 118 Q CA 1.770 57.607 55.803 0.057 0.000 0.828 118 Q CB -0.262 28.500 28.738 0.040 0.000 0.895 118 Q HN 0.700 nan 8.270 nan 0.000 0.440 119 D N -0.443 119.980 120.400 0.037 0.000 2.387 119 D HA 0.521 5.161 4.640 0.000 0.000 0.251 119 D C 0.329 176.644 176.300 0.026 0.000 1.141 119 D CA 0.723 54.737 54.000 0.024 0.000 0.987 119 D CB 0.868 41.674 40.800 0.011 0.000 1.116 119 D HN 0.275 nan 8.370 nan 0.000 0.491 120 G N 0.217 109.020 108.800 0.006 0.000 2.587 120 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 120 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 120 G C -1.957 172.923 174.900 -0.034 0.000 1.236 120 G CA -0.437 44.656 45.100 -0.013 0.000 0.820 120 G HN 0.349 nan 8.290 nan 0.000 0.645 121 P HA -0.027 nan 4.420 nan 0.000 0.215 121 P C 2.138 179.358 177.300 -0.133 0.000 1.157 121 P CA 1.089 64.137 63.100 -0.087 0.000 0.859 121 P CB 0.136 31.778 31.700 -0.097 0.000 0.786 122 L N -0.642 120.432 121.223 -0.248 0.000 2.362 122 L HA -0.056 4.284 4.340 0.000 0.000 0.219 122 L C 2.737 179.460 176.870 -0.245 0.000 1.134 122 L CA 0.743 55.301 54.840 -0.469 0.000 0.807 122 L CB -0.987 40.422 42.059 -1.083 0.000 0.927 122 L HN -0.059 nan 8.230 nan 0.000 0.447 123 A N 0.769 123.577 122.820 -0.020 0.000 1.954 123 A HA -0.335 3.985 4.320 0.000 0.000 0.222 123 A C 2.519 180.211 177.584 0.180 0.000 1.199 123 A CA 2.655 54.782 52.037 0.150 0.000 0.657 123 A CB -0.778 18.275 19.000 0.089 0.000 0.823 123 A HN 0.566 nan 8.150 nan 0.000 0.463 124 S N -1.859 113.898 115.700 0.096 0.000 2.436 124 S HA 0.028 4.498 4.470 0.000 0.000 0.228 124 S C 1.028 175.713 174.600 0.141 0.000 1.014 124 S CA 0.861 59.123 58.200 0.102 0.000 0.950 124 S CB -0.867 62.364 63.200 0.053 0.000 0.784 124 S HN 0.404 nan 8.310 nan 0.000 0.504 125 T N 3.063 117.695 114.554 0.130 0.000 2.932 125 T HA 0.504 4.854 4.350 0.000 0.000 0.312 125 T C 0.248 175.177 174.700 0.382 0.000 1.071 125 T CA 0.373 62.579 62.100 0.177 0.000 1.128 125 T CB 0.619 69.505 68.868 0.030 0.000 0.984 125 T HN 0.567 nan 8.240 nan 0.000 0.549 126 A N 2.051 125.045 122.820 0.290 0.000 2.304 126 A HA 0.822 5.142 4.320 0.000 0.000 0.301 126 A C 0.556 178.318 177.584 0.296 0.000 1.132 126 A CA -0.048 52.141 52.037 0.254 0.000 0.819 126 A CB 0.750 19.841 19.000 0.152 0.000 1.094 126 A HN 1.102 nan 8.150 nan 0.000 0.492 127 G N -0.088 108.795 108.800 0.139 0.000 2.506 127 G HA2 0.554 4.514 3.960 0.000 0.000 0.292 127 G HA3 0.554 4.514 3.960 0.000 0.000 0.292 127 G C -1.506 173.090 174.900 -0.506 0.000 1.425 127 G CA -0.617 44.465 45.100 -0.030 0.000 0.788 127 G HN 0.889 nan 8.290 nan 0.000 0.490 128 H N -1.174 117.501 119.070 -0.658 0.000 2.927 128 H HA 0.441 4.997 4.556 0.000 0.000 0.316 128 H C 1.059 175.737 175.328 -1.083 0.000 1.403 128 H CA -0.049 55.577 56.048 -0.703 0.000 1.288 128 H CB 2.022 31.597 29.762 -0.312 0.000 1.944 128 H HN 0.509 nan 8.280 nan 0.000 0.629 129 D N 0.568 120.714 120.400 -0.423 0.000 2.127 129 D HA -0.216 4.424 4.640 0.000 0.000 0.190 129 D C 2.054 178.213 176.300 -0.235 0.000 1.000 129 D CA 1.972 55.805 54.000 -0.277 0.000 0.839 129 D CB 0.089 40.798 40.800 -0.151 0.000 0.955 129 D HN 0.504 nan 8.370 nan 0.000 0.446 130 I N 0.650 121.128 120.570 -0.154 0.000 2.236 130 I HA -0.331 3.839 4.170 0.000 0.000 0.249 130 I C 2.008 178.076 176.117 -0.083 0.000 1.102 130 I CA 1.268 62.523 61.300 -0.075 0.000 1.365 130 I CB -0.167 37.803 38.000 -0.050 0.000 1.051 130 I HN 0.076 nan 8.210 nan 0.000 0.420 131 N N 0.294 118.878 118.700 -0.194 0.000 2.062 131 N HA -0.220 4.521 4.740 0.000 0.000 0.191 131 N C 1.784 177.317 175.510 0.037 0.000 1.042 131 N CA 1.719 54.723 53.050 -0.077 0.000 0.845 131 N CB -0.744 37.690 38.487 -0.087 0.000 1.024 131 N HN 0.384 nan 8.380 nan 0.000 0.424 132 Y N 1.663 121.886 120.300 -0.129 0.000 2.193 132 Y HA -0.069 4.481 4.550 0.000 0.000 0.285 132 Y C 2.458 178.372 175.900 0.024 0.000 1.166 132 Y CA 0.404 58.374 58.100 -0.216 0.000 1.181 132 Y CB -1.145 37.072 38.460 -0.405 0.000 0.976 132 Y HN 0.029 nan 8.280 nan 0.000 0.520 133 L N -0.189 121.113 121.223 0.132 0.000 2.201 133 L HA -0.177 4.163 4.340 0.000 0.000 0.212 133 L C 2.494 179.411 176.870 0.078 0.000 1.105 133 L CA 1.438 56.339 54.840 0.100 0.000 0.775 133 L CB -0.721 41.395 42.059 0.094 0.000 0.913 133 L HN 0.333 nan 8.230 nan 0.000 0.440 134 S N -1.054 114.712 115.700 0.109 0.000 2.423 134 S HA -0.162 4.308 4.470 0.000 0.000 0.231 134 S C 1.888 176.552 174.600 0.107 0.000 1.014 134 S CA 0.571 58.824 58.200 0.088 0.000 0.965 134 S CB -0.104 63.155 63.200 0.100 0.000 0.785 134 S HN 0.397 nan 8.310 nan 0.000 0.495 135 Q N 1.481 121.400 119.800 0.198 0.000 2.163 135 Q HA 0.017 4.357 4.340 0.000 0.000 0.198 135 Q C 2.558 178.650 176.000 0.152 0.000 0.954 135 Q CA 1.838 57.754 55.803 0.188 0.000 0.851 135 Q CB -1.302 27.619 28.738 0.305 0.000 0.928 135 Q HN 0.902 nan 8.270 nan 0.000 0.459 136 T N -2.675 111.970 114.554 0.153 0.000 2.995 136 T HA 0.088 4.438 4.350 0.000 0.000 0.269 136 T C 1.472 176.206 174.700 0.057 0.000 1.091 136 T CA 1.256 63.441 62.100 0.142 0.000 1.128 136 T CB -0.063 68.881 68.868 0.127 0.000 0.891 136 T HN 0.433 nan 8.240 nan 0.000 0.492 137 G N 0.428 109.210 108.800 -0.030 0.000 2.175 137 G HA2 -0.164 3.796 3.960 0.000 0.000 0.244 137 G HA3 -0.164 3.796 3.960 0.000 0.000 0.244 137 G C 1.090 175.816 174.900 -0.290 0.000 0.982 137 G CA 0.358 45.372 45.100 -0.143 0.000 0.641 137 G HN 1.070 nan 8.290 nan 0.000 0.527 138 A N -0.346 122.293 122.820 -0.302 0.000 1.897 138 A HA 0.418 4.738 4.320 0.000 0.000 0.215 138 A C 2.314 179.298 177.584 -1.001 0.000 1.181 138 A CA 2.115 53.825 52.037 -0.546 0.000 0.620 138 A CB -0.241 18.569 19.000 -0.317 0.000 0.821 138 A HN 1.272 nan 8.150 nan 0.000 0.443 139 L N 0.039 120.929 121.223 -0.556 0.000 2.046 139 L HA -0.007 4.333 4.340 0.000 0.000 0.208 139 L C 2.481 179.149 176.870 -0.336 0.000 1.077 139 L CA 2.183 56.783 54.840 -0.401 0.000 0.747 139 L CB -0.719 41.307 42.059 -0.056 0.000 0.896 139 L HN 0.304 nan 8.230 nan 0.000 0.432 140 A N -0.832 121.832 122.820 -0.259 0.000 2.225 140 A HA 0.123 4.443 4.320 0.000 0.000 0.215 140 A C 2.006 179.466 177.584 -0.206 0.000 1.164 140 A CA 1.221 53.154 52.037 -0.173 0.000 0.710 140 A CB -0.930 17.988 19.000 -0.138 0.000 0.780 140 A HN 0.558 nan 8.150 nan 0.000 0.473 141 A N -1.375 121.226 122.820 -0.364 0.000 2.465 141 A HA 0.583 4.903 4.320 0.000 0.000 0.255 141 A C 0.159 177.686 177.584 -0.095 0.000 1.274 141 A CA -0.460 51.408 52.037 -0.282 0.000 0.920 141 A CB -0.059 18.718 19.000 -0.373 0.000 1.033 141 A HN 0.366 nan 8.150 nan 0.000 0.516 142 F N -0.169 119.733 119.950 -0.079 0.000 2.458 142 F HA 0.548 5.075 4.527 0.000 0.000 0.330 142 F C 1.158 176.892 175.800 -0.110 0.000 1.082 142 F CA -0.110 57.835 58.000 -0.091 0.000 0.995 142 F CB 1.650 40.606 39.000 -0.074 0.000 1.170 142 F HN 0.419 nan 8.300 nan 0.000 0.478 143 G N 1.196 110.007 108.800 0.019 0.000 2.728 143 G HA2 -0.255 3.705 3.960 0.000 0.000 0.294 143 G HA3 -0.255 3.705 3.960 0.000 0.000 0.294 143 G C -1.481 173.289 174.900 -0.217 0.000 1.342 143 G CA -1.126 43.884 45.100 -0.150 0.000 0.866 143 G HN 0.592 nan 8.290 nan 0.000 0.534 144 Y N 0.541 120.829 120.300 -0.019 0.000 2.326 144 Y HA 0.401 4.951 4.550 0.000 0.000 0.333 144 Y C 2.006 177.895 175.900 -0.018 0.000 1.240 144 Y CA 0.701 58.782 58.100 -0.033 0.000 1.365 144 Y CB 0.965 39.400 38.460 -0.043 0.000 1.289 144 Y HN 0.933 nan 8.280 nan 0.000 0.548 145 A N 1.487 124.393 122.820 0.143 0.000 1.892 145 A HA -0.249 4.071 4.320 0.000 0.000 0.218 145 A C 1.869 179.492 177.584 0.065 0.000 1.188 145 A CA 2.173 54.255 52.037 0.073 0.000 0.631 145 A CB -0.740 18.291 19.000 0.052 0.000 0.822 145 A HN 0.926 nan 8.150 nan 0.000 0.447 146 D N 0.041 120.484 120.400 0.072 0.000 2.075 146 D HA -0.099 4.541 4.640 0.000 0.000 0.196 146 D C 0.595 176.924 176.300 0.048 0.000 0.985 146 D CA 0.447 54.474 54.000 0.045 0.000 0.834 146 D CB -0.641 40.174 40.800 0.025 0.000 0.987 146 D HN 0.229 nan 8.370 nan 0.000 0.452 147 R N 1.864 122.404 120.500 0.067 0.000 2.738 147 R HA 0.302 4.642 4.340 0.000 0.000 0.268 147 R C -2.017 174.322 176.300 0.065 0.000 1.062 147 R CA -1.366 54.773 56.100 0.064 0.000 1.158 147 R CB -0.844 29.506 30.300 0.083 0.000 1.046 147 R HN 0.146 nan 8.270 nan 0.000 0.493 148 P HA 0.151 nan 4.420 nan 0.000 0.273 148 P C -2.252 175.079 177.300 0.053 0.000 1.250 148 P CA -0.951 62.174 63.100 0.042 0.000 0.793 148 P CB -0.218 31.501 31.700 0.032 0.000 1.011 149 P HA 0.284 nan 4.420 nan 0.000 0.271 149 P C -0.801 176.542 177.300 0.071 0.000 1.218 149 P CA 0.198 63.342 63.100 0.074 0.000 0.780 149 P CB 0.352 32.095 31.700 0.073 0.000 0.901 150 M N 4.465 124.108 119.600 0.073 0.000 2.197 150 M HA 0.420 4.900 4.480 0.000 0.000 0.301 150 M C -2.555 173.760 176.300 0.025 0.000 0.987 150 M CA -2.440 52.882 55.300 0.037 0.000 0.921 150 M CB 2.016 34.623 32.600 0.012 0.000 1.569 150 M HN 0.165 nan 8.290 nan 0.000 0.431 151 P HA 0.252 nan 4.420 nan 0.000 0.271 151 P C -2.693 174.567 177.300 -0.066 0.000 1.216 151 P CA -0.990 62.119 63.100 0.015 0.000 0.771 151 P CB -0.187 31.523 31.700 0.017 0.000 0.864 152 P HA 0.195 nan 4.420 nan 0.000 0.230 152 P C 0.646 177.915 177.300 -0.052 0.000 1.791 152 P CA -0.064 62.948 63.100 -0.146 0.000 1.020 152 P CB -0.332 31.217 31.700 -0.253 0.000 1.977 153 L N -0.784 120.424 121.223 -0.024 0.000 6.412 153 L HA -0.343 3.997 4.340 0.000 0.000 0.053 153 L C 0.896 177.744 176.870 -0.036 0.000 2.199 153 L CA 1.748 56.588 54.840 0.000 0.000 1.611 153 L CB -1.063 41.030 42.059 0.058 0.000 2.801 153 L HN 0.425 nan 8.230 nan 0.000 1.044 154 N N -0.169 118.499 118.700 -0.054 0.000 2.451 154 N HA 0.239 4.979 4.740 0.000 0.000 0.271 154 N C 0.558 175.911 175.510 -0.262 0.000 1.410 154 N CA -0.152 52.795 53.050 -0.171 0.000 0.884 154 N CB 0.237 38.580 38.487 -0.239 0.000 1.332 154 N HN 0.618 nan 8.380 nan 0.000 0.498 155 L N -0.345 120.844 121.223 -0.057 0.000 2.131 155 L HA 0.046 4.386 4.340 0.000 0.000 0.206 155 L C 1.997 178.875 176.870 0.012 0.000 1.087 155 L CA 0.667 55.539 54.840 0.053 0.000 0.767 155 L CB -0.188 41.940 42.059 0.116 0.000 0.917 155 L HN -0.020 nan 8.230 nan 0.000 0.441 156 V N 0.381 120.296 119.914 0.001 0.000 2.244 156 V HA -0.251 3.869 4.120 0.000 0.000 0.244 156 V C 2.664 178.775 176.094 0.029 0.000 1.042 156 V CA 2.095 64.424 62.300 0.048 0.000 1.006 156 V CB -0.757 31.137 31.823 0.118 0.000 0.641 156 V HN 0.455 nan 8.190 nan 0.000 0.446 157 A N -0.598 122.219 122.820 -0.006 0.000 1.850 157 A HA -0.124 4.196 4.320 0.000 0.000 0.212 157 A C 2.015 179.552 177.584 -0.079 0.000 1.208 157 A CA 1.382 53.420 52.037 0.002 0.000 0.609 157 A CB -0.685 18.366 19.000 0.085 0.000 0.860 157 A HN 0.486 nan 8.150 nan 0.000 0.448 158 D N -0.699 119.559 120.400 -0.237 0.000 2.106 158 D HA -0.132 4.508 4.640 0.000 0.000 0.191 158 D C 1.527 177.597 176.300 -0.385 0.000 0.997 158 D CA 1.606 55.340 54.000 -0.443 0.000 0.834 158 D CB -0.238 40.016 40.800 -0.909 0.000 0.956 158 D HN 0.448 nan 8.370 nan 0.000 0.448 159 F N -0.415 119.516 119.950 -0.032 0.000 2.479 159 F HA 0.296 4.823 4.527 -0.000 0.000 0.280 159 F C 2.574 178.388 175.800 0.024 0.000 0.982 159 F CA 0.385 58.358 58.000 -0.046 0.000 1.276 159 F CB -1.190 37.668 39.000 -0.237 0.000 1.137 159 F HN -0.075 nan 8.300 nan 0.000 0.660 160 G N -0.335 108.577 108.800 0.187 0.000 2.450 160 G HA2 -0.032 3.928 3.960 0.000 0.000 0.220 160 G HA3 -0.032 3.928 3.960 0.000 0.000 0.220 160 G C 1.692 176.654 174.900 0.104 0.000 1.130 160 G CA 1.076 46.259 45.100 0.138 0.000 0.760 160 G HN 0.555 nan 8.290 nan 0.000 0.557 161 G N -1.158 107.687 108.800 0.075 0.000 3.441 161 G HA2 0.460 4.420 3.960 0.000 0.000 0.263 161 G HA3 0.460 4.420 3.960 0.000 0.000 0.263 161 G C 0.869 175.786 174.900 0.029 0.000 1.014 161 G CA 1.027 46.159 45.100 0.054 0.000 0.833 161 G HN 0.585 nan 8.290 nan 0.000 0.514 162 G N 0.261 109.085 108.800 0.041 0.000 2.535 162 G HA2 0.129 4.089 3.960 0.000 0.000 0.200 162 G HA3 0.129 4.089 3.960 0.000 0.000 0.200 162 G C 1.649 176.602 174.900 0.088 0.000 1.388 162 G CA 1.290 46.403 45.100 0.021 0.000 0.720 162 G HN 0.239 nan 8.290 nan 0.000 0.598 163 S N 0.217 116.032 115.700 0.193 0.000 2.359 163 S HA -0.160 4.310 4.470 0.000 0.000 0.223 163 S C 2.553 177.260 174.600 0.178 0.000 1.039 163 S CA 2.061 60.420 58.200 0.265 0.000 1.042 163 S CB -0.320 63.233 63.200 0.588 0.000 0.915 163 S HN 0.131 nan 8.310 nan 0.000 0.439 164 M N 0.551 120.260 119.600 0.183 0.000 2.213 164 M HA -0.006 4.474 4.480 0.000 0.000 0.263 164 M C 2.185 178.534 176.300 0.082 0.000 1.062 164 M CA 0.966 56.340 55.300 0.124 0.000 1.105 164 M CB -1.601 31.074 32.600 0.125 0.000 1.385 164 M HN 0.416 nan 8.290 nan 0.000 0.417 165 L N -0.128 121.139 121.223 0.072 0.000 2.027 165 L HA -0.077 4.263 4.340 0.000 0.000 0.206 165 L C 2.381 179.276 176.870 0.040 0.000 1.074 165 L CA 1.377 56.245 54.840 0.048 0.000 0.745 165 L CB -0.839 41.240 42.059 0.032 0.000 0.898 165 L HN 0.088 nan 8.230 nan 0.000 0.433 166 V N -0.884 119.055 119.914 0.041 0.000 2.548 166 V HA -0.212 3.908 4.120 0.000 0.000 0.249 166 V C 2.435 178.547 176.094 0.031 0.000 1.055 166 V CA 1.572 63.891 62.300 0.031 0.000 1.065 166 V CB -0.108 31.729 31.823 0.024 0.000 0.681 166 V HN 0.471 nan 8.190 nan 0.000 0.462 167 L N -0.899 120.349 121.223 0.041 0.000 2.017 167 L HA -0.175 4.165 4.340 0.000 0.000 0.208 167 L C 2.421 179.312 176.870 0.035 0.000 1.073 167 L CA 1.849 56.709 54.840 0.033 0.000 0.745 167 L CB -0.574 41.509 42.059 0.040 0.000 0.894 167 L HN 0.399 nan 8.230 nan 0.000 0.432 168 L N 0.022 121.269 121.223 0.041 0.000 1.994 168 L HA -0.094 4.246 4.340 0.000 0.000 0.208 168 L C 2.399 179.289 176.870 0.034 0.000 1.071 168 L CA 2.238 57.100 54.840 0.037 0.000 0.745 168 L CB -1.229 40.851 42.059 0.036 0.000 0.892 168 L HN 0.170 nan 8.230 nan 0.000 0.431 169 G N -0.101 108.719 108.800 0.033 0.000 2.513 169 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 169 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 169 G C 1.610 176.531 174.900 0.036 0.000 1.160 169 G CA 1.507 46.627 45.100 0.034 0.000 0.767 169 G HN 0.499 nan 8.290 nan 0.000 0.571 170 I N 0.190 120.777 120.570 0.030 0.000 2.090 170 I HA -0.164 4.006 4.170 0.000 0.000 0.236 170 I C 2.808 178.943 176.117 0.031 0.000 1.064 170 I CA 0.814 62.128 61.300 0.023 0.000 1.324 170 I CB -0.558 37.447 38.000 0.007 0.000 1.044 170 I HN 0.028 nan 8.210 nan 0.000 0.399 171 V N 0.619 120.553 119.914 0.033 0.000 2.546 171 V HA -0.238 3.882 4.120 0.000 0.000 0.254 171 V C 2.336 178.474 176.094 0.073 0.000 1.076 171 V CA 1.421 63.748 62.300 0.046 0.000 1.087 171 V CB -0.615 31.236 31.823 0.048 0.000 0.674 171 V HN 0.277 nan 8.190 nan 0.000 0.470 172 V N 0.095 120.045 119.914 0.061 0.000 2.407 172 V HA -0.125 3.995 4.120 0.000 0.000 0.245 172 V C 2.646 178.801 176.094 0.103 0.000 1.041 172 V CA 1.714 64.059 62.300 0.075 0.000 1.040 172 V CB -0.881 30.968 31.823 0.043 0.000 0.671 172 V HN 0.550 nan 8.190 nan 0.000 0.455 173 A N -0.550 122.312 122.820 0.070 0.000 2.070 173 A HA -0.116 4.204 4.320 0.000 0.000 0.220 173 A C 2.066 179.684 177.584 0.057 0.000 1.159 173 A CA 1.425 53.499 52.037 0.062 0.000 0.656 173 A CB -0.390 18.639 19.000 0.048 0.000 0.800 173 A HN 0.422 nan 8.150 nan 0.000 0.453 174 L N -2.389 118.871 121.223 0.062 0.000 2.068 174 L HA -0.038 4.302 4.340 0.000 0.000 0.204 174 L C 2.307 179.210 176.870 0.056 0.000 1.076 174 L CA 1.792 56.655 54.840 0.039 0.000 0.753 174 L CB -1.109 40.968 42.059 0.031 0.000 0.910 174 L HN 0.561 nan 8.230 nan 0.000 0.439 175 Y N 0.519 120.815 120.300 -0.006 0.000 2.256 175 Y HA -0.303 4.247 4.550 0.000 0.000 0.288 175 Y C 2.537 178.436 175.900 -0.001 0.000 1.155 175 Y CA 1.867 59.965 58.100 -0.002 0.000 1.203 175 Y CB 0.092 38.555 38.460 0.005 0.000 0.980 175 Y HN 0.361 nan 8.280 nan 0.000 0.530 176 E N 0.909 121.200 120.200 0.152 0.000 1.998 176 E HA -0.257 4.093 4.350 0.000 0.000 0.196 176 E C 2.403 178.991 176.600 -0.020 0.000 1.003 176 E CA 1.884 58.332 56.400 0.080 0.000 0.829 176 E CB -0.690 29.059 29.700 0.082 0.000 0.777 176 E HN 0.267 nan 8.360 nan 0.000 0.460 177 R N 0.670 121.163 120.500 -0.013 0.000 2.139 177 R HA -0.168 4.172 4.340 0.000 0.000 0.243 177 R C 1.340 177.596 176.300 -0.073 0.000 1.145 177 R CA 1.604 57.684 56.100 -0.033 0.000 0.976 177 R CB -0.516 29.773 30.300 -0.019 0.000 0.866 177 R HN 0.275 nan 8.270 nan 0.000 0.449 178 E N 0.661 120.793 120.200 -0.113 0.000 2.520 178 E HA -0.091 4.259 4.350 0.000 0.000 0.201 178 E C 0.729 177.206 176.600 -0.204 0.000 1.122 178 E CA 0.422 56.725 56.400 -0.162 0.000 0.896 178 E CB 0.130 29.707 29.700 -0.205 0.000 0.891 178 E HN 0.437 nan 8.360 nan 0.000 0.533 179 R N -2.110 118.292 120.500 -0.165 0.000 3.001 179 R HA 0.041 4.381 4.340 0.000 0.000 0.160 179 R C 1.932 178.186 176.300 -0.076 0.000 0.830 179 R CA 0.741 56.757 56.100 -0.141 0.000 1.363 179 R CB -0.102 30.090 30.300 -0.180 0.000 1.669 179 R HN 0.021 nan 8.270 nan 0.000 0.553 180 S N 0.307 115.974 115.700 -0.056 0.000 2.593 180 S HA 0.121 4.591 4.470 0.000 0.000 0.217 180 S C 1.464 176.047 174.600 -0.029 0.000 0.966 180 S CA 0.485 58.667 58.200 -0.030 0.000 0.914 180 S CB 0.614 63.806 63.200 -0.014 0.000 0.776 180 S HN 0.522 nan 8.310 nan 0.000 0.523 181 G N 0.478 109.253 108.800 -0.041 0.000 2.244 181 G HA2 -0.236 3.724 3.960 0.000 0.000 0.274 181 G HA3 -0.236 3.724 3.960 0.000 0.000 0.274 181 G C 0.006 174.891 174.900 -0.024 0.000 1.002 181 G CA 0.560 45.639 45.100 -0.035 0.000 0.740 181 G HN 0.965 nan 8.290 nan 0.000 0.516 182 V N -0.574 119.329 119.914 -0.018 0.000 2.655 182 V HA 0.731 4.851 4.120 0.000 0.000 0.301 182 V C 0.885 176.979 176.094 0.000 0.000 1.082 182 V CA -0.409 61.887 62.300 -0.007 0.000 0.899 182 V CB 1.448 33.268 31.823 -0.004 0.000 1.014 182 V HN 0.667 nan 8.190 nan 0.000 0.429 183 G N 3.353 112.157 108.800 0.007 0.000 2.553 183 G HA2 0.644 4.604 3.960 0.000 0.000 0.278 183 G HA3 0.644 4.604 3.960 0.000 0.000 0.278 183 G C -0.466 174.452 174.900 0.030 0.000 1.349 183 G CA 0.282 45.394 45.100 0.020 0.000 1.037 183 G HN 0.891 nan 8.290 nan 0.000 0.508 184 Q N -3.359 116.470 119.800 0.049 0.000 2.765 184 Q HA 0.516 4.856 4.340 0.000 0.000 0.343 184 Q C -1.762 174.289 176.000 0.084 0.000 0.744 184 Q CA -0.905 54.928 55.803 0.049 0.000 0.882 184 Q CB 1.218 29.976 28.738 0.034 0.000 1.276 184 Q HN 0.419 nan 8.270 nan 0.000 0.508 185 V N 1.081 121.034 119.914 0.065 0.000 2.483 185 V HA 0.557 4.677 4.120 0.000 0.000 0.295 185 V C -0.600 175.548 176.094 0.090 0.000 1.035 185 V CA -0.715 61.644 62.300 0.099 0.000 0.896 185 V CB 1.556 33.385 31.823 0.011 0.000 0.986 185 V HN 0.506 nan 8.190 nan 0.000 0.447 186 V N 3.084 123.072 119.914 0.123 0.000 2.378 186 V HA 0.384 4.504 4.120 0.000 0.000 0.288 186 V C -0.591 175.555 176.094 0.087 0.000 1.016 186 V CA -0.429 61.921 62.300 0.085 0.000 0.840 186 V CB 1.734 33.599 31.823 0.071 0.000 0.994 186 V HN 0.932 nan 8.190 nan 0.000 0.431 187 D N 4.592 125.027 120.400 0.058 0.000 2.443 187 D HA 0.525 5.165 4.640 0.000 0.000 0.221 187 D C 0.032 176.350 176.300 0.029 0.000 1.097 187 D CA -0.193 53.837 54.000 0.049 0.000 0.865 187 D CB 1.504 42.326 40.800 0.037 0.000 1.034 187 D HN 0.681 nan 8.370 nan 0.000 0.511 188 A N 3.208 126.041 122.820 0.021 0.000 2.366 188 A HA 0.664 4.984 4.320 0.000 0.000 0.322 188 A C -0.026 177.538 177.584 -0.033 0.000 1.397 188 A CA -0.617 51.420 52.037 0.001 0.000 0.984 188 A CB 0.410 19.413 19.000 0.005 0.000 1.149 188 A HN 0.586 nan 8.150 nan 0.000 0.540 189 A N 3.267 126.064 122.820 -0.039 0.000 2.260 189 A HA 0.556 4.876 4.320 0.000 0.000 0.314 189 A C 0.952 178.464 177.584 -0.119 0.000 1.257 189 A CA -0.574 51.411 52.037 -0.086 0.000 0.871 189 A CB 0.162 19.142 19.000 -0.032 0.000 1.166 189 A HN 0.889 nan 8.150 nan 0.000 0.522 190 M N 2.410 121.862 119.600 -0.245 0.000 2.149 190 M HA -0.150 4.330 4.480 0.000 0.000 0.261 190 M C 1.921 178.143 176.300 -0.130 0.000 1.064 190 M CA 1.614 56.779 55.300 -0.225 0.000 1.102 190 M CB -0.213 32.145 32.600 -0.403 0.000 1.369 190 M HN 0.629 nan 8.290 nan 0.000 0.408 191 V N 0.262 120.089 119.914 -0.144 0.000 2.594 191 V HA -0.262 3.858 4.120 0.000 0.000 0.253 191 V C 1.394 177.522 176.094 0.057 0.000 1.069 191 V CA 1.990 64.311 62.300 0.034 0.000 1.082 191 V CB -0.435 31.495 31.823 0.179 0.000 0.680 191 V HN 0.409 nan 8.190 nan 0.000 0.469 192 D N 0.104 120.515 120.400 0.019 0.000 2.110 192 D HA -0.013 4.627 4.640 0.000 0.000 0.202 192 D C 2.117 178.437 176.300 0.035 0.000 0.975 192 D CA 1.492 55.508 54.000 0.027 0.000 0.839 192 D CB -0.718 40.088 40.800 0.011 0.000 0.996 192 D HN 0.479 nan 8.370 nan 0.000 0.464 193 G N 0.723 109.536 108.800 0.021 0.000 2.421 193 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 193 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 193 G C 1.854 176.790 174.900 0.060 0.000 1.171 193 G CA 0.906 46.028 45.100 0.036 0.000 0.775 193 G HN 0.218 nan 8.290 nan 0.000 0.543 194 V N 0.961 120.912 119.914 0.061 0.000 2.282 194 V HA -0.215 3.905 4.120 0.000 0.000 0.249 194 V C 3.130 179.293 176.094 0.114 0.000 1.057 194 V CA 2.322 64.673 62.300 0.085 0.000 1.032 194 V CB -0.621 31.254 31.823 0.087 0.000 0.645 194 V HN 0.370 nan 8.190 nan 0.000 0.447 195 S N -0.516 115.266 115.700 0.135 0.000 2.400 195 S HA -0.153 4.317 4.470 0.000 0.000 0.232 195 S C 1.897 176.623 174.600 0.210 0.000 1.025 195 S CA 1.480 59.812 58.200 0.220 0.000 0.993 195 S CB -0.130 63.186 63.200 0.193 0.000 0.808 195 S HN 0.416 nan 8.310 nan 0.000 0.478 196 V N 1.608 121.597 119.914 0.125 0.000 2.548 196 V HA -0.022 4.098 4.120 0.000 0.000 0.249 196 V C 1.931 178.091 176.094 0.110 0.000 1.055 196 V CA 1.118 63.480 62.300 0.102 0.000 1.065 196 V CB -0.573 31.288 31.823 0.063 0.000 0.681 196 V HN 0.438 nan 8.190 nan 0.000 0.462 197 L N 0.198 121.484 121.223 0.105 0.000 2.291 197 L HA -0.008 4.332 4.340 0.000 0.000 0.214 197 L C 2.275 179.206 176.870 0.101 0.000 1.120 197 L CA 1.175 56.073 54.840 0.097 0.000 0.799 197 L CB -0.463 41.653 42.059 0.095 0.000 0.925 197 L HN 0.355 nan 8.230 nan 0.000 0.446 198 A N -1.634 121.259 122.820 0.121 0.000 2.308 198 A HA 0.005 4.325 4.320 0.000 0.000 0.217 198 A C 1.945 179.615 177.584 0.145 0.000 1.216 198 A CA -0.131 51.953 52.037 0.077 0.000 0.864 198 A CB -0.005 18.998 19.000 0.005 0.000 0.902 198 A HN 0.222 nan 8.150 nan 0.000 0.499 199 Q N -0.323 119.612 119.800 0.225 0.000 2.118 199 Q HA -0.316 4.024 4.340 0.000 0.000 0.211 199 Q C 2.001 178.108 176.000 0.178 0.000 0.998 199 Q CA 2.210 58.170 55.803 0.262 0.000 0.872 199 Q CB -0.508 28.323 28.738 0.154 0.000 0.925 199 Q HN 0.834 nan 8.270 nan 0.000 0.414 200 M N -0.709 118.952 119.600 0.102 0.000 2.089 200 M HA -0.300 4.180 4.480 0.000 0.000 0.257 200 M C 2.094 178.408 176.300 0.023 0.000 1.071 200 M CA 1.836 57.180 55.300 0.074 0.000 1.096 200 M CB -0.080 32.565 32.600 0.075 0.000 1.330 200 M HN 0.218 nan 8.290 nan 0.000 0.403 201 M N -0.235 119.320 119.600 -0.075 0.000 2.065 201 M HA -0.183 4.297 4.480 0.000 0.000 0.259 201 M C 1.508 177.659 176.300 -0.249 0.000 1.069 201 M CA 2.239 57.373 55.300 -0.277 0.000 1.110 201 M CB -0.877 31.463 32.600 -0.434 0.000 1.328 201 M HN 0.468 nan 8.290 nan 0.000 0.405 202 W N -0.369 120.886 121.300 -0.074 0.000 2.321 202 W HA -0.237 4.423 4.660 0.000 0.000 0.306 202 W C 2.318 178.809 176.519 -0.045 0.000 1.217 202 W CA 1.677 58.987 57.345 -0.059 0.000 1.257 202 W CB -1.156 28.281 29.460 -0.038 0.000 1.145 202 W HN 0.175 nan 8.180 nan 0.000 0.509 203 T N 0.435 115.098 114.554 0.181 0.000 2.652 203 T HA -0.279 4.071 4.350 0.000 0.000 0.267 203 T C 1.860 176.599 174.700 0.065 0.000 1.039 203 T CA 1.808 63.976 62.100 0.112 0.000 1.153 203 T CB -0.433 68.489 68.868 0.091 0.000 0.863 203 T HN -0.040 nan 8.240 nan 0.000 0.428 204 M N 1.072 120.681 119.600 0.014 0.000 2.080 204 M HA -0.057 4.423 4.480 0.000 0.000 0.260 204 M C 2.332 178.602 176.300 -0.049 0.000 1.068 204 M CA 1.438 56.723 55.300 -0.025 0.000 1.109 204 M CB -1.050 31.459 32.600 -0.152 0.000 1.342 204 M HN 0.134 nan 8.290 nan 0.000 0.405 205 K N 0.264 120.612 120.400 -0.086 0.000 2.044 205 K HA -0.154 4.166 4.320 0.000 0.000 0.210 205 K C 1.949 178.562 176.600 0.023 0.000 1.049 205 K CA 1.940 58.188 56.287 -0.064 0.000 0.927 205 K CB -0.627 31.828 32.500 -0.075 0.000 0.713 205 K HN 0.458 nan 8.250 nan 0.000 0.443 206 G N 0.593 109.437 108.800 0.073 0.000 2.448 206 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 206 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 206 G C 1.577 176.501 174.900 0.041 0.000 1.135 206 G CA 0.264 45.404 45.100 0.066 0.000 0.784 206 G HN 0.284 nan 8.290 nan 0.000 0.543 207 I N 0.348 120.940 120.570 0.037 0.000 2.761 207 I HA 0.136 4.306 4.170 0.000 0.000 0.261 207 I C 2.006 178.139 176.117 0.027 0.000 1.198 207 I CA 0.777 62.097 61.300 0.033 0.000 1.482 207 I CB 0.163 38.188 38.000 0.043 0.000 1.100 207 I HN 0.301 nan 8.210 nan 0.000 0.445 208 G N 0.447 109.257 108.800 0.017 0.000 2.132 208 G HA2 -0.240 3.720 3.960 0.000 0.000 0.228 208 G HA3 -0.240 3.720 3.960 0.000 0.000 0.228 208 G C 0.868 175.782 174.900 0.023 0.000 1.000 208 G CA 0.448 45.555 45.100 0.012 0.000 0.693 208 G HN 0.304 nan 8.290 nan 0.000 0.515 209 S N -0.660 115.061 115.700 0.035 0.000 2.501 209 S HA 0.346 4.816 4.470 0.000 0.000 0.220 209 S C 1.238 175.890 174.600 0.086 0.000 0.997 209 S CA 0.193 58.453 58.200 0.100 0.000 0.919 209 S CB 0.095 63.412 63.200 0.195 0.000 0.778 209 S HN 0.518 nan 8.310 nan 0.000 0.523 210 L N 1.433 122.625 121.223 -0.052 0.000 2.399 210 L HA 0.502 4.842 4.340 0.000 0.000 0.265 210 L C 0.682 177.517 176.870 -0.058 0.000 1.089 210 L CA -0.603 54.159 54.840 -0.130 0.000 0.802 210 L CB 0.755 42.647 42.059 -0.278 0.000 1.180 210 L HN 0.031 nan 8.230 nan 0.000 0.454 211 R N -0.153 120.316 120.500 -0.051 0.000 3.084 211 R HA 0.220 4.560 4.340 0.000 0.000 0.234 211 R C -0.067 176.201 176.300 -0.054 0.000 1.433 211 R CA -0.882 55.201 56.100 -0.029 0.000 1.053 211 R CB 0.811 31.113 30.300 0.005 0.000 1.449 211 R HN 0.517 nan 8.270 nan 0.000 0.505 212 D N 0.448 120.825 120.400 -0.037 0.000 2.201 212 D HA -0.070 4.571 4.640 0.000 0.000 0.209 212 D C 0.005 176.281 176.300 -0.041 0.000 0.961 212 D CA 0.966 54.939 54.000 -0.044 0.000 0.861 212 D CB 0.487 41.268 40.800 -0.030 0.000 0.997 212 D HN 0.307 nan 8.370 nan 0.000 0.486 213 Q N 0.858 120.645 119.800 -0.023 0.000 2.312 213 Q HA 0.227 4.567 4.340 0.000 0.000 0.236 213 Q C 0.083 176.075 176.000 -0.013 0.000 0.965 213 Q CA -0.313 55.482 55.803 -0.014 0.000 0.894 213 Q CB 1.229 29.966 28.738 -0.001 0.000 1.225 213 Q HN 0.044 nan 8.270 nan 0.000 0.478 214 R N 0.350 120.844 120.500 -0.009 0.000 2.652 214 R HA 0.109 4.449 4.340 0.000 0.000 0.271 214 R C -0.151 176.154 176.300 0.009 0.000 1.129 214 R CA -0.390 55.706 56.100 -0.006 0.000 1.200 214 R CB 0.200 30.495 30.300 -0.007 0.000 1.146 214 R HN 0.816 nan 8.270 nan 0.000 0.581 215 E N -0.614 119.589 120.200 0.006 0.000 2.476 215 E HA -0.211 4.139 4.350 0.000 0.000 0.251 215 E C -0.194 176.423 176.600 0.028 0.000 1.130 215 E CA 0.550 56.949 56.400 -0.001 0.000 0.736 215 E CB -0.817 28.877 29.700 -0.010 0.000 1.298 215 E HN 0.525 nan 8.360 nan 0.000 0.400 216 S N -1.187 114.552 115.700 0.064 0.000 2.619 216 S HA 0.160 4.630 4.470 0.000 0.000 0.238 216 S C 0.240 174.934 174.600 0.157 0.000 1.068 216 S CA -0.437 57.817 58.200 0.090 0.000 0.926 216 S CB 0.300 63.540 63.200 0.067 0.000 0.864 216 S HN 0.342 nan 8.310 nan 0.000 0.493 217 F N 2.082 122.015 119.950 -0.028 0.000 2.239 217 F HA 0.378 4.905 4.527 0.000 0.000 0.288 217 F C 1.204 176.975 175.800 -0.049 0.000 1.225 217 F CA -0.835 57.143 58.000 -0.037 0.000 1.162 217 F CB 0.172 39.137 39.000 -0.058 0.000 1.484 217 F HN -0.003 nan 8.300 nan 0.000 0.512 218 L N 1.100 121.720 121.223 -1.005 0.000 2.162 218 L HA 0.130 4.470 4.340 0.000 0.000 0.205 218 L C 1.092 177.607 176.870 -0.591 0.000 1.086 218 L CA 1.732 56.101 54.840 -0.786 0.000 0.778 218 L CB -0.530 40.972 42.059 -0.928 0.000 0.928 218 L HN 0.590 nan 8.230 nan 0.000 0.446 219 L N 0.126 121.055 121.223 -0.490 0.000 2.700 219 L HA 0.222 4.562 4.340 0.000 0.000 0.234 219 L C 0.364 177.324 176.870 0.151 0.000 1.156 219 L CA 0.112 54.848 54.840 -0.173 0.000 0.946 219 L CB -0.324 41.661 42.059 -0.124 0.000 1.216 219 L HN 0.296 nan 8.230 nan 0.000 0.493 220 D N -0.811 119.670 120.400 0.136 0.000 2.501 220 D HA 0.156 4.796 4.640 0.000 0.000 0.224 220 D C 1.218 177.507 176.300 -0.018 0.000 1.202 220 D CA 0.348 54.406 54.000 0.097 0.000 0.829 220 D CB 0.794 41.673 40.800 0.132 0.000 1.023 220 D HN 0.161 nan 8.370 nan 0.000 0.499 221 G N -0.087 108.693 108.800 -0.033 0.000 2.195 221 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 221 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 221 G C 1.212 176.037 174.900 -0.126 0.000 0.984 221 G CA 0.093 45.118 45.100 -0.125 0.000 0.633 221 G HN 0.654 nan 8.290 nan 0.000 0.525 222 G N 0.101 108.856 108.800 -0.074 0.000 2.776 222 G HA2 0.497 4.457 3.960 0.000 0.000 0.209 222 G HA3 0.497 4.457 3.960 0.000 0.000 0.209 222 G C 0.607 175.448 174.900 -0.097 0.000 1.145 222 G CA 1.425 46.502 45.100 -0.039 0.000 0.791 222 G HN 1.786 nan 8.290 nan 0.000 0.530 223 A N 0.573 123.221 122.820 -0.287 0.000 2.332 223 A HA 0.696 5.016 4.320 0.000 0.000 0.300 223 A C -1.254 176.008 177.584 -0.537 0.000 1.153 223 A CA -1.392 50.241 52.037 -0.675 0.000 0.764 223 A CB 1.924 20.287 19.000 -1.062 0.000 1.174 223 A HN -0.019 nan 8.150 nan 0.000 0.467 224 P HA -0.166 nan 4.420 nan 0.000 0.221 224 P C 0.801 178.395 177.300 0.491 0.000 1.145 224 P CA 1.287 64.503 63.100 0.194 0.000 0.795 224 P CB -0.194 31.665 31.700 0.266 0.000 0.775 225 F N -3.743 116.432 119.950 0.374 0.000 2.731 225 F HA 0.334 4.861 4.527 -0.000 0.000 0.304 225 F C 0.452 176.430 175.800 0.296 0.000 1.133 225 F CA -0.857 57.421 58.000 0.463 0.000 1.380 225 F CB -0.841 38.528 39.000 0.615 0.000 1.079 225 F HN -0.229 nan 8.300 nan 0.000 0.550 226 Y N 3.097 123.293 120.300 -0.174 0.000 2.520 226 Y HA 0.466 5.016 4.550 0.000 0.000 0.339 226 Y C -0.219 175.558 175.900 -0.205 0.000 1.113 226 Y CA -1.425 56.563 58.100 -0.186 0.000 1.255 226 Y CB 0.142 38.426 38.460 -0.294 0.000 1.099 226 Y HN 0.324 nan 8.280 nan 0.000 0.628 227 R N 0.014 120.257 120.500 -0.429 0.000 3.123 227 R HA 0.716 5.056 4.340 0.000 0.000 0.268 227 R C -1.878 174.124 176.300 -0.496 0.000 0.962 227 R CA -0.830 54.995 56.100 -0.459 0.000 0.826 227 R CB 0.184 30.254 30.300 -0.383 0.000 1.532 227 R HN 0.209 nan 8.270 nan 0.000 0.445 228 C N -0.120 118.860 119.300 -0.533 0.000 2.454 228 C HA 0.743 5.203 4.460 0.000 0.000 0.336 228 C C -1.279 173.330 174.990 -0.634 0.000 1.189 228 C CA -0.297 58.422 59.018 -0.499 0.000 1.877 228 C CB 0.704 28.206 27.740 -0.397 0.000 2.348 228 C HN 0.560 nan 8.230 nan 0.000 0.508 229 Y N 0.491 120.623 120.300 -0.280 0.000 2.442 229 Y HA 0.419 4.969 4.550 0.000 0.000 0.344 229 Y C 0.140 176.053 175.900 0.022 0.000 0.976 229 Y CA -0.527 57.472 58.100 -0.168 0.000 1.040 229 Y CB 1.054 39.249 38.460 -0.441 0.000 1.228 229 Y HN 0.669 nan 8.280 nan 0.000 0.451 230 E N 1.841 122.249 120.200 0.346 0.000 2.354 230 E HA 0.294 4.644 4.350 0.000 0.000 0.269 230 E C -0.304 176.421 176.600 0.209 0.000 1.036 230 E CA -0.353 56.228 56.400 0.303 0.000 0.876 230 E CB 0.913 30.778 29.700 0.275 0.000 1.009 230 E HN 0.731 nan 8.360 nan 0.000 0.416 231 T N 0.405 115.029 114.554 0.118 0.000 2.880 231 T HA 0.154 4.504 4.350 0.000 0.000 0.279 231 T C 1.365 176.134 174.700 0.114 0.000 0.990 231 T CA -0.078 62.154 62.100 0.220 0.000 0.938 231 T CB 1.167 70.184 68.868 0.248 0.000 1.206 231 T HN 0.519 nan 8.240 nan 0.000 0.573 232 S N 0.556 116.324 115.700 0.113 0.000 2.368 232 S HA -0.143 4.327 4.470 0.000 0.000 0.225 232 S C 1.098 175.699 174.600 0.001 0.000 1.030 232 S CA 1.146 59.372 58.200 0.043 0.000 0.999 232 S CB -1.014 62.192 63.200 0.010 0.000 0.844 232 S HN 0.902 nan 8.310 nan 0.000 0.459 233 D N 1.147 121.540 120.400 -0.011 0.000 2.870 233 D HA 0.319 4.959 4.640 0.000 0.000 0.241 233 D C 1.219 177.474 176.300 -0.075 0.000 1.234 233 D CA 0.226 54.205 54.000 -0.036 0.000 0.844 233 D CB -0.940 39.841 40.800 -0.031 0.000 1.051 233 D HN 0.545 nan 8.370 nan 0.000 0.469 234 G N 0.017 108.759 108.800 -0.097 0.000 2.219 234 G HA2 -0.413 3.547 3.960 0.000 0.000 0.271 234 G HA3 -0.413 3.547 3.960 0.000 0.000 0.271 234 G C 0.657 175.308 174.900 -0.416 0.000 0.991 234 G CA 1.026 46.010 45.100 -0.193 0.000 0.685 234 G HN 0.503 nan 8.290 nan 0.000 0.531 235 K N -1.132 119.063 120.400 -0.343 0.000 2.627 235 K HA 0.749 5.069 4.320 0.000 0.000 0.269 235 K C -0.179 176.034 176.600 -0.645 0.000 1.029 235 K CA -0.307 55.728 56.287 -0.419 0.000 1.026 235 K CB 0.244 32.666 32.500 -0.129 0.000 1.350 235 K HN 0.176 nan 8.250 nan 0.000 0.506 236 Y N -0.596 119.701 120.300 -0.006 0.000 2.534 236 Y HA 0.465 5.015 4.550 0.000 0.000 0.345 236 Y C -0.599 175.243 175.900 -0.096 0.000 1.031 236 Y CA -0.996 57.072 58.100 -0.055 0.000 1.022 236 Y CB 1.619 40.026 38.460 -0.088 0.000 1.292 236 Y HN 0.144 nan 8.280 nan 0.000 0.459 237 M N 2.058 121.649 119.600 -0.014 0.000 2.321 237 M HA 0.633 5.113 4.480 0.000 0.000 0.315 237 M C -0.646 175.463 176.300 -0.318 0.000 1.052 237 M CA -1.059 54.121 55.300 -0.199 0.000 0.936 237 M CB 1.781 34.149 32.600 -0.388 0.000 1.639 237 M HN 0.803 nan 8.290 nan 0.000 0.433 238 A N 3.934 126.586 122.820 -0.280 0.000 2.276 238 A HA 0.679 4.999 4.320 0.000 0.000 0.300 238 A C -0.383 176.990 177.584 -0.352 0.000 1.235 238 A CA -0.528 51.318 52.037 -0.319 0.000 0.867 238 A CB 0.310 19.149 19.000 -0.267 0.000 1.137 238 A HN 0.611 nan 8.150 nan 0.000 0.527 239 V N 1.915 121.611 119.914 -0.364 0.000 2.483 239 V HA 0.742 4.862 4.120 0.000 0.000 0.295 239 V C 0.897 176.833 176.094 -0.263 0.000 1.035 239 V CA 0.228 62.358 62.300 -0.285 0.000 0.896 239 V CB 1.838 33.561 31.823 -0.166 0.000 0.986 239 V HN 1.143 nan 8.190 nan 0.000 0.447 240 G N 2.343 111.078 108.800 -0.108 0.000 5.084 240 G HA2 0.456 4.416 3.960 0.000 0.000 0.241 240 G HA3 0.456 4.416 3.960 0.000 0.000 0.241 240 G C 0.253 175.328 174.900 0.292 0.000 0.918 240 G CA 0.408 45.571 45.100 0.104 0.000 0.754 240 G HN 0.993 nan 8.290 nan 0.000 0.478 241 A N 0.994 123.997 122.820 0.305 0.000 2.906 241 A HA 0.553 4.873 4.320 0.000 0.000 0.289 241 A C 1.237 179.190 177.584 0.615 0.000 1.675 241 A CA -0.194 52.091 52.037 0.414 0.000 1.372 241 A CB -0.437 18.752 19.000 0.313 0.000 1.091 241 A HN 0.417 nan 8.150 nan 0.000 0.579 242 I N 0.144 121.038 120.570 0.541 0.000 2.270 242 I HA -0.029 4.141 4.170 0.000 0.000 0.239 242 I C 0.692 176.948 176.117 0.231 0.000 1.080 242 I CA 0.308 61.888 61.300 0.467 0.000 1.383 242 I CB -0.328 37.843 38.000 0.285 0.000 1.097 242 I HN 0.438 nan 8.210 nan 0.000 0.420 243 E N 2.602 122.914 120.200 0.187 0.000 2.442 243 E HA -0.060 4.290 4.350 0.000 0.000 0.262 243 E C -1.523 175.009 176.600 -0.113 0.000 1.004 243 E CA -0.959 55.375 56.400 -0.111 0.000 0.928 243 E CB -0.043 29.314 29.700 -0.573 0.000 0.937 243 E HN 0.147 nan 8.360 nan 0.000 0.446 244 P HA -0.267 nan 4.420 nan 0.000 0.216 244 P C 1.161 178.451 177.300 -0.017 0.000 1.150 244 P CA 1.437 64.482 63.100 -0.091 0.000 0.837 244 P CB 0.352 31.979 31.700 -0.122 0.000 0.786 245 Q N -0.790 118.908 119.800 -0.170 0.000 2.084 245 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 245 Q C 1.930 177.969 176.000 0.065 0.000 0.978 245 Q CA 1.511 57.239 55.803 -0.125 0.000 0.844 245 Q CB -0.374 28.188 28.738 -0.293 0.000 0.898 245 Q HN 0.103 nan 8.270 nan 0.000 0.426 246 F N -0.510 119.497 119.950 0.095 0.000 2.325 246 F HA -0.040 4.487 4.527 0.000 0.000 0.299 246 F C 1.907 177.776 175.800 0.116 0.000 1.090 246 F CA 0.198 58.254 58.000 0.093 0.000 1.392 246 F CB -0.936 38.120 39.000 0.093 0.000 1.053 246 F HN 0.134 nan 8.300 nan 0.000 0.521 247 F N 0.934 120.969 119.950 0.143 0.000 2.293 247 F HA -0.018 4.509 4.527 0.000 0.000 0.300 247 F C 2.226 178.069 175.800 0.071 0.000 1.086 247 F CA 0.813 58.853 58.000 0.066 0.000 1.375 247 F CB -0.426 38.532 39.000 -0.069 0.000 1.045 247 F HN -0.066 nan 8.300 nan 0.000 0.516 248 A N 0.536 123.460 122.820 0.173 0.000 1.845 248 A HA -0.064 4.256 4.320 0.000 0.000 0.215 248 A C 2.472 180.072 177.584 0.027 0.000 1.195 248 A CA 1.832 53.919 52.037 0.083 0.000 0.616 248 A CB -1.616 17.445 19.000 0.102 0.000 0.832 248 A HN 0.446 nan 8.150 nan 0.000 0.443 249 A N -0.215 122.660 122.820 0.092 0.000 1.883 249 A HA -0.132 4.188 4.320 0.000 0.000 0.217 249 A C 2.185 179.839 177.584 0.115 0.000 1.186 249 A CA 1.719 53.819 52.037 0.106 0.000 0.624 249 A CB -0.704 18.394 19.000 0.163 0.000 0.822 249 A HN 0.596 nan 8.150 nan 0.000 0.444 250 L N -0.967 120.278 121.223 0.036 0.000 2.013 250 L HA -0.179 4.161 4.340 0.000 0.000 0.212 250 L C 2.382 179.176 176.870 -0.127 0.000 1.073 250 L CA 2.322 57.124 54.840 -0.063 0.000 0.753 250 L CB -0.889 40.983 42.059 -0.312 0.000 0.890 250 L HN 0.372 nan 8.230 nan 0.000 0.432 251 L N -0.246 120.815 121.223 -0.271 0.000 2.141 251 L HA -0.158 4.182 4.340 0.000 0.000 0.209 251 L C 2.890 179.700 176.870 -0.101 0.000 1.094 251 L CA 1.678 56.388 54.840 -0.216 0.000 0.763 251 L CB -0.648 41.270 42.059 -0.234 0.000 0.908 251 L HN 0.333 nan 8.230 nan 0.000 0.437 252 S N -0.753 114.909 115.700 -0.062 0.000 2.343 252 S HA -0.137 4.333 4.470 0.000 0.000 0.212 252 S C 2.128 176.656 174.600 -0.120 0.000 1.033 252 S CA 1.330 59.495 58.200 -0.059 0.000 1.004 252 S CB -0.891 62.291 63.200 -0.030 0.000 0.977 252 S HN 0.484 nan 8.310 nan 0.000 0.427 253 G N 1.243 109.923 108.800 -0.199 0.000 2.475 253 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 253 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 253 G C 1.323 175.957 174.900 -0.444 0.000 1.125 253 G CA 1.093 45.888 45.100 -0.508 0.000 0.755 253 G HN 0.497 nan 8.290 nan 0.000 0.565 254 L N 0.752 121.818 121.223 -0.260 0.000 2.551 254 L HA 0.266 4.606 4.340 0.000 0.000 0.228 254 L C 1.911 178.741 176.870 -0.066 0.000 1.153 254 L CA 1.138 55.865 54.840 -0.189 0.000 0.851 254 L CB -0.336 41.535 42.059 -0.313 0.000 0.959 254 L HN 0.412 nan 8.230 nan 0.000 0.451 255 G N -0.023 108.731 108.800 -0.077 0.000 2.289 255 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 255 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 255 G C -0.164 174.720 174.900 -0.026 0.000 1.089 255 G CA 0.450 45.524 45.100 -0.044 0.000 0.939 255 G HN 0.295 nan 8.290 nan 0.000 0.499 256 L N -0.222 120.984 121.223 -0.029 0.000 2.370 256 L HA 0.731 5.071 4.340 0.000 0.000 0.266 256 L C 0.510 177.382 176.870 0.003 0.000 1.002 256 L CA -0.976 53.863 54.840 -0.001 0.000 0.818 256 L CB 2.253 44.326 42.059 0.022 0.000 1.325 256 L HN 0.220 nan 8.230 nan 0.000 0.418 257 S N 0.625 116.335 115.700 0.016 0.000 2.525 257 S HA 0.463 4.933 4.470 0.000 0.000 0.278 257 S C 1.084 175.710 174.600 0.043 0.000 1.234 257 S CA 0.112 58.325 58.200 0.022 0.000 1.058 257 S CB 1.685 64.896 63.200 0.019 0.000 0.983 257 S HN 0.722 nan 8.310 nan 0.000 0.495 258 A N 4.948 127.799 122.820 0.052 0.000 1.903 258 A HA -0.103 4.217 4.320 0.000 0.000 0.219 258 A C 2.327 179.960 177.584 0.082 0.000 1.191 258 A CA 2.329 54.418 52.037 0.087 0.000 0.638 258 A CB -1.521 17.530 19.000 0.085 0.000 0.823 258 A HN 1.321 nan 8.150 nan 0.000 0.451 259 A N -0.722 122.131 122.820 0.055 0.000 2.070 259 A HA -0.151 4.169 4.320 0.000 0.000 0.220 259 A C 1.690 179.302 177.584 0.046 0.000 1.159 259 A CA 1.772 53.837 52.037 0.046 0.000 0.656 259 A CB -0.459 18.560 19.000 0.032 0.000 0.800 259 A HN 0.550 nan 8.150 nan 0.000 0.453 260 D N -0.342 120.087 120.400 0.048 0.000 2.091 260 D HA 0.019 4.659 4.640 0.000 0.000 0.199 260 D C 0.762 177.093 176.300 0.052 0.000 0.980 260 D CA 0.961 54.987 54.000 0.043 0.000 0.831 260 D CB -0.309 40.514 40.800 0.038 0.000 0.987 260 D HN 0.220 nan 8.370 nan 0.000 0.460 261 V N 2.252 122.210 119.914 0.074 0.000 2.644 261 V HA 0.225 4.345 4.120 0.000 0.000 0.295 261 V C -1.981 174.179 176.094 0.111 0.000 1.053 261 V CA -1.587 60.761 62.300 0.080 0.000 0.987 261 V CB 1.187 33.078 31.823 0.113 0.000 1.006 261 V HN -0.062 nan 8.190 nan 0.000 0.472 262 P HA 0.146 nan 4.420 nan 0.000 0.271 262 P C -0.067 177.318 177.300 0.142 0.000 1.238 262 P CA -0.078 63.084 63.100 0.104 0.000 0.794 262 P CB 0.204 31.968 31.700 0.105 0.000 0.959 263 T N -2.221 112.378 114.554 0.075 0.000 2.913 263 T HA 0.140 4.490 4.350 0.000 0.000 0.287 263 T C 1.155 175.809 174.700 -0.077 0.000 1.008 263 T CA -0.493 61.602 62.100 -0.008 0.000 1.067 263 T CB 0.552 69.400 68.868 -0.034 0.000 0.996 263 T HN 0.330 nan 8.240 nan 0.000 0.513 264 Q N 0.114 119.680 119.800 -0.390 0.000 2.152 264 Q HA -0.101 4.239 4.340 0.000 0.000 0.206 264 Q C 1.883 177.871 176.000 -0.021 0.000 0.985 264 Q CA 0.991 56.538 55.803 -0.426 0.000 0.863 264 Q CB -0.226 27.950 28.738 -0.937 0.000 0.904 264 Q HN 0.555 nan 8.270 nan 0.000 0.422 265 L N 1.139 122.305 121.223 -0.095 0.000 2.217 265 L HA -0.093 4.247 4.340 0.000 0.000 0.211 265 L C 0.781 177.595 176.870 -0.093 0.000 1.107 265 L CA 1.256 56.056 54.840 -0.068 0.000 0.783 265 L CB -0.611 41.404 42.059 -0.073 0.000 0.919 265 L HN 0.174 nan 8.230 nan 0.000 0.442 266 D N 0.072 120.429 120.400 -0.072 0.000 2.745 266 D HA -0.024 4.616 4.640 0.000 0.000 0.229 266 D C 1.634 177.761 176.300 -0.288 0.000 1.088 266 D CA 0.037 53.973 54.000 -0.107 0.000 1.054 266 D CB 0.005 40.789 40.800 -0.026 0.000 1.132 266 D HN -0.020 nan 8.370 nan 0.000 0.464 267 V N 2.104 121.692 119.914 -0.543 0.000 2.313 267 V HA -0.364 3.756 4.120 0.000 0.000 0.253 267 V C 2.549 178.261 176.094 -0.636 0.000 1.070 267 V CA 2.186 63.801 62.300 -1.142 0.000 1.057 267 V CB -0.809 30.619 31.823 -0.659 0.000 0.653 267 V HN 0.597 nan 8.190 nan 0.000 0.450 268 A N 0.033 122.681 122.820 -0.288 0.000 2.032 268 A HA -0.094 4.226 4.320 0.000 0.000 0.221 268 A C 2.103 179.657 177.584 -0.050 0.000 1.165 268 A CA 1.830 53.791 52.037 -0.127 0.000 0.645 268 A CB -0.731 18.221 19.000 -0.080 0.000 0.807 268 A HN 0.634 nan 8.150 nan 0.000 0.453 269 G N -3.010 105.769 108.800 -0.034 0.000 3.337 269 G HA2 0.238 4.198 3.960 0.000 0.000 0.246 269 G HA3 0.238 4.198 3.960 0.000 0.000 0.246 269 G C 0.995 176.014 174.900 0.198 0.000 1.131 269 G CA -0.035 45.106 45.100 0.068 0.000 0.773 269 G HN 0.609 nan 8.290 nan 0.000 0.544 270 Y N 1.226 121.561 120.300 0.057 0.000 2.097 270 Y HA -0.146 4.404 4.550 0.000 0.000 0.282 270 Y C 0.338 176.294 175.900 0.094 0.000 1.152 270 Y CA 0.906 59.054 58.100 0.080 0.000 1.136 270 Y CB -0.700 37.805 38.460 0.076 0.000 0.975 270 Y HN 0.225 nan 8.280 nan 0.000 0.498 271 P HA -0.267 nan 4.420 nan 0.000 0.218 271 P C 1.274 178.711 177.300 0.228 0.000 1.150 271 P CA 2.004 65.231 63.100 0.212 0.000 0.841 271 P CB -0.151 31.636 31.700 0.146 0.000 0.784 272 Q N -1.153 118.745 119.800 0.164 0.000 2.049 272 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 272 Q C 2.140 178.178 176.000 0.063 0.000 0.971 272 Q CA 1.162 57.031 55.803 0.109 0.000 0.833 272 Q CB -0.497 28.288 28.738 0.078 0.000 0.896 272 Q HN 0.157 nan 8.270 nan 0.000 0.434 273 M N -0.252 119.372 119.600 0.041 0.000 2.202 273 M HA -0.226 4.254 4.480 0.000 0.000 0.262 273 M C 1.869 178.009 176.300 -0.266 0.000 1.063 273 M CA 1.543 56.726 55.300 -0.196 0.000 1.097 273 M CB -0.214 32.292 32.600 -0.156 0.000 1.382 273 M HN 0.369 nan 8.290 nan 0.000 0.413 274 Y N 1.500 121.760 120.300 -0.066 0.000 2.145 274 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 274 Y C 1.809 177.822 175.900 0.189 0.000 1.145 274 Y CA 2.105 60.291 58.100 0.143 0.000 1.148 274 Y CB -0.637 37.926 38.460 0.171 0.000 0.981 274 Y HN 0.359 nan 8.280 nan 0.000 0.507 275 D N 0.222 120.637 120.400 0.024 0.000 2.097 275 D HA -0.184 4.456 4.640 0.000 0.000 0.195 275 D C 2.225 178.493 176.300 -0.053 0.000 0.989 275 D CA 1.824 55.768 54.000 -0.093 0.000 0.827 275 D CB -0.366 40.443 40.800 0.015 0.000 0.966 275 D HN 0.375 nan 8.370 nan 0.000 0.456 276 I N 0.648 121.200 120.570 -0.030 0.000 2.208 276 I HA -0.234 3.936 4.170 0.000 0.000 0.245 276 I C 2.383 178.563 176.117 0.106 0.000 1.097 276 I CA 1.041 62.345 61.300 0.007 0.000 1.363 276 I CB -0.521 37.463 38.000 -0.027 0.000 1.051 276 I HN 0.002 nan 8.210 nan 0.000 0.413 277 F N -0.093 119.785 119.950 -0.121 0.000 2.113 277 F HA -0.226 4.301 4.527 0.000 0.000 0.297 277 F C 2.574 178.157 175.800 -0.362 0.000 1.103 277 F CA 0.501 58.307 58.000 -0.323 0.000 1.248 277 F CB -0.471 38.252 39.000 -0.462 0.000 0.999 277 F HN 0.061 nan 8.300 nan 0.000 0.475 278 A N 0.296 123.080 122.820 -0.061 0.000 1.883 278 A HA -0.287 4.033 4.320 0.000 0.000 0.217 278 A C 1.828 179.466 177.584 0.090 0.000 1.186 278 A CA 2.064 54.137 52.037 0.061 0.000 0.624 278 A CB -0.877 18.045 19.000 -0.129 0.000 0.822 278 A HN 0.396 nan 8.150 nan 0.000 0.444 279 E N -0.148 120.075 120.200 0.038 0.000 2.026 279 E HA -0.268 4.082 4.350 0.000 0.000 0.206 279 E C 2.172 178.834 176.600 0.104 0.000 1.028 279 E CA 2.102 58.538 56.400 0.059 0.000 0.845 279 E CB -0.284 29.438 29.700 0.036 0.000 0.772 279 E HN 0.449 nan 8.360 nan 0.000 0.462 280 R N -1.109 119.438 120.500 0.078 0.000 2.096 280 R HA -0.129 4.211 4.340 0.000 0.000 0.240 280 R C 2.319 178.809 176.300 0.316 0.000 1.139 280 R CA 1.841 58.013 56.100 0.119 0.000 0.952 280 R CB -0.793 29.502 30.300 -0.009 0.000 0.854 280 R HN 0.260 nan 8.270 nan 0.000 0.436 281 F N -0.098 119.939 119.950 0.145 0.000 2.161 281 F HA -0.118 4.409 4.527 0.000 0.000 0.300 281 F C 2.151 178.248 175.800 0.495 0.000 1.089 281 F CA 1.428 59.539 58.000 0.185 0.000 1.282 281 F CB -0.528 38.353 39.000 -0.197 0.000 1.010 281 F HN 0.159 nan 8.300 nan 0.000 0.485 282 A N -1.128 121.962 122.820 0.451 0.000 2.238 282 A HA 0.018 4.338 4.320 0.000 0.000 0.208 282 A C 1.938 179.648 177.584 0.210 0.000 1.177 282 A CA 0.964 53.184 52.037 0.304 0.000 0.804 282 A CB -0.870 18.249 19.000 0.198 0.000 0.823 282 A HN 0.293 nan 8.150 nan 0.000 0.482 283 S N -0.847 114.980 115.700 0.213 0.000 2.634 283 S HA 0.350 4.820 4.470 0.000 0.000 0.221 283 S C 0.560 175.114 174.600 -0.077 0.000 0.952 283 S CA -0.515 57.721 58.200 0.061 0.000 0.930 283 S CB 0.024 63.250 63.200 0.044 0.000 0.780 283 S HN 0.523 nan 8.310 nan 0.000 0.498 284 R N 0.178 120.615 120.500 -0.105 0.000 2.752 284 R HA 0.449 4.789 4.340 0.000 0.000 0.271 284 R C -0.989 175.185 176.300 -0.209 0.000 1.026 284 R CA -0.497 55.367 56.100 -0.394 0.000 0.901 284 R CB 1.113 30.738 30.300 -1.125 0.000 1.243 284 R HN 0.328 nan 8.270 nan 0.000 0.463 285 T N -1.963 112.467 114.554 -0.206 0.000 2.913 285 T HA 0.190 4.540 4.350 0.000 0.000 0.287 285 T C 1.107 175.845 174.700 0.064 0.000 1.008 285 T CA -0.752 61.324 62.100 -0.041 0.000 1.067 285 T CB 1.806 70.644 68.868 -0.051 0.000 0.996 285 T HN 0.714 nan 8.240 nan 0.000 0.513 286 R N 1.000 121.589 120.500 0.149 0.000 2.119 286 R HA -0.207 4.133 4.340 0.000 0.000 0.246 286 R C 1.265 177.677 176.300 0.188 0.000 1.146 286 R CA 2.573 58.807 56.100 0.223 0.000 0.962 286 R CB -0.767 29.602 30.300 0.115 0.000 0.863 286 R HN 0.830 nan 8.270 nan 0.000 0.442 287 D N 0.146 120.598 120.400 0.087 0.000 2.108 287 D HA -0.198 4.442 4.640 0.000 0.000 0.190 287 D C 1.830 178.167 176.300 0.063 0.000 0.995 287 D CA 1.996 56.032 54.000 0.060 0.000 0.834 287 D CB -0.314 40.495 40.800 0.015 0.000 0.967 287 D HN 0.447 nan 8.370 nan 0.000 0.446 288 E N -0.148 120.044 120.200 -0.012 0.000 2.065 288 E HA -0.222 4.128 4.350 0.000 0.000 0.201 288 E C 2.237 178.857 176.600 0.034 0.000 1.016 288 E CA 1.175 57.523 56.400 -0.087 0.000 0.818 288 E CB -0.394 29.142 29.700 -0.273 0.000 0.749 288 E HN 0.468 nan 8.360 nan 0.000 0.453 289 W N 0.897 122.244 121.300 0.077 0.000 2.318 289 W HA -0.226 4.434 4.660 0.000 0.000 0.313 289 W C 2.727 179.368 176.519 0.204 0.000 1.221 289 W CA 1.109 58.560 57.345 0.175 0.000 1.266 289 W CB -0.409 29.225 29.460 0.290 0.000 1.150 289 W HN 0.078 nan 8.180 nan 0.000 0.496 290 T N 0.070 114.865 114.554 0.402 0.000 2.803 290 T HA -0.225 4.125 4.350 0.000 0.000 0.269 290 T C 1.552 176.365 174.700 0.188 0.000 1.052 290 T CA 1.484 63.737 62.100 0.254 0.000 1.136 290 T CB -0.271 68.689 68.868 0.153 0.000 0.864 290 T HN 0.191 nan 8.240 nan 0.000 0.467 291 R N 0.228 120.813 120.500 0.141 0.000 2.062 291 R HA -0.005 4.335 4.340 0.000 0.000 0.229 291 R C 2.539 178.873 176.300 0.057 0.000 1.128 291 R CA 0.951 57.093 56.100 0.070 0.000 0.960 291 R CB -0.786 29.527 30.300 0.022 0.000 0.855 291 R HN 0.233 nan 8.270 nan 0.000 0.432 292 V N 0.911 120.861 119.914 0.059 0.000 2.214 292 V HA -0.273 3.847 4.120 0.000 0.000 0.247 292 V C 1.918 177.951 176.094 -0.102 0.000 1.051 292 V CA 1.960 64.219 62.300 -0.069 0.000 1.003 292 V CB -0.587 31.166 31.823 -0.117 0.000 0.635 292 V HN 0.212 nan 8.190 nan 0.000 0.447 293 F N 0.779 120.788 119.950 0.099 0.000 2.771 293 F HA 0.316 4.843 4.527 0.000 0.000 0.299 293 F C 1.442 177.249 175.800 0.011 0.000 1.177 293 F CA 0.146 58.164 58.000 0.030 0.000 1.450 293 F CB -0.744 38.260 39.000 0.006 0.000 1.114 293 F HN 0.069 nan 8.300 nan 0.000 0.587 294 A N 0.388 123.304 122.820 0.161 0.000 2.520 294 A HA 0.390 4.710 4.320 0.000 0.000 0.245 294 A C 1.633 179.250 177.584 0.055 0.000 1.072 294 A CA 0.593 52.685 52.037 0.091 0.000 0.761 294 A CB -0.619 18.421 19.000 0.066 0.000 1.004 294 A HN 0.813 nan 8.150 nan 0.000 0.499 295 G N 1.858 110.676 108.800 0.030 0.000 2.257 295 G HA2 -0.262 3.698 3.960 0.000 0.000 0.267 295 G HA3 -0.262 3.698 3.960 0.000 0.000 0.267 295 G C 0.704 175.612 174.900 0.014 0.000 0.984 295 G CA 1.522 46.629 45.100 0.012 0.000 0.626 295 G HN 2.142 nan 8.290 nan 0.000 0.540 296 T N -1.625 112.952 114.554 0.039 0.000 2.913 296 T HA 0.533 4.883 4.350 0.000 0.000 0.287 296 T C 0.343 175.051 174.700 0.014 0.000 1.008 296 T CA 0.148 62.276 62.100 0.048 0.000 1.067 296 T CB 1.599 70.522 68.868 0.091 0.000 0.996 296 T HN -0.065 nan 8.240 nan 0.000 0.513 297 D N 1.405 121.811 120.400 0.009 0.000 2.395 297 D HA 0.230 4.870 4.640 0.000 0.000 0.250 297 D C 1.745 177.963 176.300 -0.137 0.000 1.203 297 D CA 0.145 54.076 54.000 -0.115 0.000 0.872 297 D CB -0.530 40.271 40.800 0.003 0.000 0.941 297 D HN 0.752 nan 8.370 nan 0.000 0.504 298 A N -0.665 122.151 122.820 -0.006 0.000 2.172 298 A HA -0.077 4.243 4.320 0.000 0.000 0.216 298 A C 1.494 179.004 177.584 -0.123 0.000 1.154 298 A CA 0.116 52.170 52.037 0.027 0.000 0.701 298 A CB -0.381 18.742 19.000 0.206 0.000 0.789 298 A HN 0.424 nan 8.150 nan 0.000 0.465 299 C N -1.270 117.903 119.300 -0.211 0.000 4.454 299 C HA -0.099 4.361 4.460 0.000 0.000 0.301 299 C C 0.219 175.069 174.990 -0.234 0.000 1.366 299 C CA 0.245 59.128 59.018 -0.225 0.000 2.016 299 C CB -3.162 24.467 27.740 -0.186 0.000 1.253 299 C HN 0.436 nan 8.230 nan 0.000 0.770 300 V N 1.193 120.939 119.914 -0.280 0.000 2.376 300 V HA 0.750 4.870 4.120 0.000 0.000 0.287 300 V C 0.379 176.348 176.094 -0.208 0.000 1.015 300 V CA 0.347 62.406 62.300 -0.402 0.000 0.834 300 V CB 2.120 33.355 31.823 -0.980 0.000 1.001 300 V HN 0.598 nan 8.190 nan 0.000 0.428 301 T N 3.033 117.478 114.554 -0.182 0.000 2.906 301 T HA 0.709 5.059 4.350 0.000 0.000 0.295 301 T C -3.183 171.465 174.700 -0.087 0.000 1.075 301 T CA -2.348 59.693 62.100 -0.099 0.000 1.005 301 T CB 2.747 71.552 68.868 -0.106 0.000 1.136 301 T HN 0.423 nan 8.240 nan 0.000 0.498 302 P HA 0.337 nan 4.420 nan 0.000 0.286 302 P C -0.443 176.831 177.300 -0.044 0.000 1.269 302 P CA -0.482 62.611 63.100 -0.011 0.000 0.787 302 P CB 1.030 32.749 31.700 0.031 0.000 0.920 303 V N 5.290 125.180 119.914 -0.039 0.000 2.397 303 V HA 0.050 4.170 4.120 0.000 0.000 0.262 303 V C 0.900 176.959 176.094 -0.059 0.000 1.047 303 V CA 0.105 62.367 62.300 -0.062 0.000 1.003 303 V CB -0.534 31.279 31.823 -0.018 0.000 1.037 303 V HN 0.367 nan 8.190 nan 0.000 0.480 304 L N 4.323 125.487 121.223 -0.099 0.000 2.379 304 L HA 0.770 5.110 4.340 0.000 0.000 0.269 304 L C 0.660 177.421 176.870 -0.181 0.000 1.084 304 L CA -0.370 54.410 54.840 -0.100 0.000 0.802 304 L CB 1.234 43.246 42.059 -0.079 0.000 1.175 304 L HN 0.649 nan 8.230 nan 0.000 0.448 305 A N 0.999 123.732 122.820 -0.145 0.000 2.252 305 A HA 0.309 4.629 4.320 0.000 0.000 0.305 305 A C 0.432 177.898 177.584 -0.197 0.000 1.097 305 A CA -0.424 51.480 52.037 -0.222 0.000 0.849 305 A CB 0.187 19.145 19.000 -0.071 0.000 1.142 305 A HN 0.865 nan 8.150 nan 0.000 0.499 306 W N 0.507 121.812 121.300 0.010 0.000 2.290 306 W HA -0.262 4.398 4.660 -0.000 0.000 0.328 306 W C 2.614 179.137 176.519 0.007 0.000 1.272 306 W CA 2.037 59.385 57.345 0.006 0.000 1.262 306 W CB -0.737 28.726 29.460 0.005 0.000 1.151 306 W HN 0.651 nan 8.180 nan 0.000 0.473 307 S N 0.154 115.994 115.700 0.233 0.000 2.359 307 S HA -0.265 4.205 4.470 0.000 0.000 0.223 307 S C 1.441 176.090 174.600 0.081 0.000 1.039 307 S CA 1.923 60.203 58.200 0.134 0.000 1.042 307 S CB -0.648 62.613 63.200 0.102 0.000 0.915 307 S HN 0.386 nan 8.310 nan 0.000 0.439 308 E N 1.160 121.388 120.200 0.047 0.000 2.110 308 E HA -0.092 4.258 4.350 0.000 0.000 0.193 308 E C 2.339 178.951 176.600 0.019 0.000 0.988 308 E CA 0.944 57.357 56.400 0.021 0.000 0.804 308 E CB -0.274 29.424 29.700 -0.003 0.000 0.745 308 E HN 0.525 nan 8.360 nan 0.000 0.458 309 A N 1.491 124.320 122.820 0.015 0.000 1.877 309 A HA -0.112 4.208 4.320 0.000 0.000 0.216 309 A C 2.418 180.031 177.584 0.048 0.000 1.186 309 A CA 1.595 53.642 52.037 0.017 0.000 0.620 309 A CB -0.727 18.274 19.000 0.001 0.000 0.822 309 A HN 0.296 nan 8.150 nan 0.000 0.443 310 A N -0.432 122.432 122.820 0.074 0.000 2.076 310 A HA -0.194 4.126 4.320 0.000 0.000 0.220 310 A C 1.746 179.355 177.584 0.040 0.000 1.160 310 A CA 2.038 54.114 52.037 0.065 0.000 0.653 310 A CB -0.566 18.480 19.000 0.077 0.000 0.801 310 A HN 0.586 nan 8.150 nan 0.000 0.455 311 N N -0.910 117.812 118.700 0.036 0.000 2.214 311 N HA 0.045 4.785 4.740 0.000 0.000 0.214 311 N C -0.020 175.505 175.510 0.024 0.000 1.132 311 N CA -0.198 52.868 53.050 0.026 0.000 0.856 311 N CB -0.355 38.148 38.487 0.025 0.000 1.020 311 N HN 0.473 nan 8.380 nan 0.000 0.509 312 N N 0.187 118.904 118.700 0.028 0.000 2.458 312 N HA -0.036 4.704 4.740 0.000 0.000 0.258 312 N C 0.503 176.035 175.510 0.037 0.000 1.219 312 N CA 0.159 53.229 53.050 0.034 0.000 0.902 312 N CB 0.694 39.205 38.487 0.040 0.000 1.076 312 N HN 0.008 nan 8.380 nan 0.000 0.455 313 D N 0.943 121.372 120.400 0.048 0.000 2.087 313 D HA -0.192 4.448 4.640 0.000 0.000 0.192 313 D C 1.298 177.634 176.300 0.060 0.000 0.993 313 D CA 1.612 55.641 54.000 0.049 0.000 0.828 313 D CB -0.530 40.303 40.800 0.056 0.000 0.968 313 D HN 0.729 nan 8.370 nan 0.000 0.448 314 H N -0.022 119.048 119.070 0.001 0.000 2.253 314 H HA -0.067 4.489 4.556 0.000 0.000 0.296 314 H C 1.890 177.218 175.328 0.000 0.000 1.074 314 H CA 1.278 57.325 56.048 -0.001 0.000 1.263 314 H CB -0.576 29.182 29.762 -0.005 0.000 1.363 314 H HN -0.022 nan 8.280 nan 0.000 0.489 315 L N 0.711 121.905 121.223 -0.049 0.000 2.263 315 L HA -0.169 4.171 4.340 0.000 0.000 0.216 315 L C 2.371 179.187 176.870 -0.090 0.000 1.111 315 L CA 1.604 56.392 54.840 -0.086 0.000 0.773 315 L CB -0.405 41.658 42.059 0.008 0.000 0.906 315 L HN 0.283 nan 8.230 nan 0.000 0.439 316 K N -1.328 119.034 120.400 -0.064 0.000 2.044 316 K HA 0.020 4.340 4.320 0.000 0.000 0.204 316 K C 2.201 178.758 176.600 -0.071 0.000 1.045 316 K CA 0.944 57.203 56.287 -0.047 0.000 0.951 316 K CB -0.224 32.265 32.500 -0.019 0.000 0.738 316 K HN 0.275 nan 8.250 nan 0.000 0.443 317 A N 2.066 124.833 122.820 -0.089 0.000 1.859 317 A HA -0.215 4.105 4.320 0.000 0.000 0.217 317 A C 1.937 179.450 177.584 -0.118 0.000 1.198 317 A CA 1.627 53.610 52.037 -0.089 0.000 0.629 317 A CB -0.600 18.350 19.000 -0.083 0.000 0.830 317 A HN 0.264 nan 8.150 nan 0.000 0.446 318 R N 0.488 120.862 120.500 -0.209 0.000 2.339 318 R HA 0.037 4.377 4.340 0.000 0.000 0.199 318 R C 0.631 176.866 176.300 -0.109 0.000 1.018 318 R CA 0.693 56.690 56.100 -0.172 0.000 1.036 318 R CB -0.528 29.618 30.300 -0.257 0.000 0.899 318 R HN 0.861 nan 8.270 nan 0.000 0.473 319 S N -0.973 114.671 115.700 -0.093 0.000 3.524 319 S HA -0.197 4.273 4.470 0.000 0.000 0.377 319 S C 0.581 175.153 174.600 -0.047 0.000 0.949 319 S CA 0.987 59.152 58.200 -0.058 0.000 1.264 319 S CB -1.978 61.197 63.200 -0.043 0.000 0.918 319 S HN 0.349 nan 8.310 nan 0.000 0.517 320 T N 0.309 114.833 114.554 -0.051 0.000 2.814 320 T HA 0.169 4.519 4.350 0.000 0.000 0.254 320 T C 1.083 175.781 174.700 -0.003 0.000 1.037 320 T CA 1.078 63.163 62.100 -0.025 0.000 1.143 320 T CB -0.126 68.731 68.868 -0.019 0.000 0.866 320 T HN 1.415 nan 8.240 nan 0.000 0.431 321 V N 2.588 122.504 119.914 0.003 0.000 2.294 321 V HA 0.655 4.775 4.120 0.000 0.000 0.272 321 V C -0.260 175.836 176.094 0.003 0.000 1.027 321 V CA -1.422 60.889 62.300 0.018 0.000 0.823 321 V CB -0.413 31.438 31.823 0.046 0.000 1.030 321 V HN 0.445 nan 8.190 nan 0.000 0.457 322 I N 1.397 121.963 120.570 -0.007 0.000 2.750 322 I HA 0.740 4.910 4.170 0.000 0.000 0.308 322 I C 0.037 176.142 176.117 -0.021 0.000 1.016 322 I CA -0.507 60.781 61.300 -0.020 0.000 1.098 322 I CB 2.395 40.374 38.000 -0.036 0.000 1.279 322 I HN 0.350 nan 8.210 nan 0.000 0.454 323 T N 4.064 118.603 114.554 -0.026 0.000 3.016 323 T HA 0.581 4.931 4.350 0.000 0.000 0.335 323 T C 0.106 174.773 174.700 -0.055 0.000 1.176 323 T CA -0.387 61.699 62.100 -0.022 0.000 0.987 323 T CB 0.318 69.181 68.868 -0.008 0.000 1.073 323 T HN 0.733 nan 8.240 nan 0.000 0.547 324 A N 3.187 125.957 122.820 -0.084 0.000 2.309 324 A HA 0.519 4.839 4.320 0.000 0.000 0.298 324 A C 0.321 177.836 177.584 -0.115 0.000 1.165 324 A CA -0.891 51.008 52.037 -0.231 0.000 0.821 324 A CB -0.291 18.517 19.000 -0.319 0.000 1.102 324 A HN 0.968 nan 8.150 nan 0.000 0.500 325 H N 0.435 119.505 119.070 0.000 0.000 2.248 325 H HA 0.113 4.669 4.556 0.000 0.000 0.260 325 H C 0.970 176.298 175.328 -0.001 0.000 0.652 325 H CA 0.847 56.895 56.048 0.000 0.000 1.331 325 H CB -1.226 28.537 29.762 0.000 0.000 1.386 325 H HN 1.900 nan 8.280 nan 0.000 0.342 326 G N 0.617 109.505 108.800 0.147 0.000 2.039 326 G HA2 -0.021 3.939 3.960 0.000 0.000 0.207 326 G HA3 -0.021 3.939 3.960 0.000 0.000 0.207 326 G C -0.444 174.490 174.900 0.057 0.000 1.133 326 G CA -0.058 45.097 45.100 0.092 0.000 1.296 326 G HN 0.892 nan 8.290 nan 0.000 0.459 327 V N 0.826 120.771 119.914 0.052 0.000 3.166 327 V HA 0.691 4.811 4.120 0.000 0.000 0.317 327 V C 0.266 176.371 176.094 0.019 0.000 1.136 327 V CA -0.867 61.449 62.300 0.027 0.000 1.035 327 V CB 1.341 33.173 31.823 0.014 0.000 1.110 327 V HN 0.758 nan 8.190 nan 0.000 0.450 328 Q N 2.085 121.892 119.800 0.012 0.000 2.337 328 Q HA 0.410 4.750 4.340 0.000 0.000 0.270 328 Q C -0.288 175.713 176.000 0.001 0.000 1.002 328 Q CA 0.041 55.850 55.803 0.010 0.000 0.888 328 Q CB 0.381 29.133 28.738 0.023 0.000 1.222 328 Q HN 0.775 nan 8.270 nan 0.000 0.400 329 Q N -0.027 119.773 119.800 0.001 0.000 2.814 329 Q HA 0.745 5.085 4.340 0.000 0.000 0.322 329 Q C -1.795 174.207 176.000 0.003 0.000 0.861 329 Q CA -1.184 54.615 55.803 -0.006 0.000 0.773 329 Q CB 1.100 29.832 28.738 -0.009 0.000 1.423 329 Q HN 0.535 nan 8.270 nan 0.000 0.495 330 A N 0.609 123.430 122.820 0.001 0.000 2.276 330 A HA 0.741 5.061 4.320 0.000 0.000 0.316 330 A C 0.011 177.594 177.584 -0.001 0.000 1.229 330 A CA 0.002 52.045 52.037 0.010 0.000 0.851 330 A CB 0.642 19.655 19.000 0.022 0.000 1.165 330 A HN 0.802 nan 8.150 nan 0.000 0.513 331 A N 4.177 126.996 122.820 -0.002 0.000 2.448 331 A HA 0.539 4.859 4.320 0.000 0.000 0.239 331 A C -2.023 175.563 177.584 0.003 0.000 1.080 331 A CA -0.788 51.245 52.037 -0.006 0.000 0.779 331 A CB -0.766 18.228 19.000 -0.009 0.000 1.026 331 A HN 0.666 nan 8.150 nan 0.000 0.499 332 P HA 0.372 nan 4.420 nan 0.000 0.269 332 P C -0.435 176.887 177.300 0.036 0.000 1.211 332 P CA 0.783 63.896 63.100 0.022 0.000 0.781 332 P CB 0.553 32.275 31.700 0.035 0.000 0.877 333 A N 1.323 124.174 122.820 0.051 0.000 2.605 333 A HA 0.635 4.955 4.320 0.000 0.000 0.294 333 A C -2.718 174.910 177.584 0.075 0.000 1.062 333 A CA -0.890 51.174 52.037 0.045 0.000 0.682 333 A CB 0.355 19.367 19.000 0.020 0.000 1.278 333 A HN 0.441 nan 8.150 nan 0.000 0.410 334 P HA 0.499 nan 4.420 nan 0.000 0.289 334 P C -0.940 176.264 177.300 -0.161 0.000 1.299 334 P CA -0.408 62.621 63.100 -0.118 0.000 0.766 334 P CB 0.558 32.108 31.700 -0.251 0.000 1.226 335 R N -0.237 120.118 120.500 -0.242 0.000 2.346 335 R HA 0.525 4.865 4.340 0.000 0.000 0.311 335 R C -0.509 175.590 176.300 -0.334 0.000 0.983 335 R CA -0.366 55.649 56.100 -0.141 0.000 0.880 335 R CB 0.604 30.869 30.300 -0.059 0.000 1.100 335 R HN 0.379 nan 8.270 nan 0.000 0.453 336 F N 0.010 119.961 119.950 0.001 0.000 2.450 336 F HA 0.158 4.685 4.527 0.000 0.000 0.332 336 F C 1.662 177.464 175.800 0.003 0.000 1.093 336 F CA -0.529 57.473 58.000 0.003 0.000 1.003 336 F CB 1.978 40.980 39.000 0.004 0.000 1.151 336 F HN 0.577 nan 8.300 nan 0.000 0.474 337 S N 1.451 117.242 115.700 0.151 0.000 2.406 337 S HA -0.044 4.426 4.470 0.000 0.000 0.224 337 S C 1.811 176.464 174.600 0.088 0.000 1.030 337 S CA 0.554 58.807 58.200 0.089 0.000 0.958 337 S CB -0.122 63.111 63.200 0.054 0.000 0.811 337 S HN 0.751 nan 8.310 nan 0.000 0.489 338 R N 1.591 122.153 120.500 0.103 0.000 2.225 338 R HA 0.080 4.420 4.340 0.000 0.000 0.194 338 R C 0.226 176.558 176.300 0.053 0.000 0.957 338 R CA 1.331 57.471 56.100 0.067 0.000 1.042 338 R CB 0.290 30.623 30.300 0.055 0.000 1.004 338 R HN 0.547 nan 8.270 nan 0.000 0.509 339 T N 0.064 114.656 114.554 0.064 0.000 3.532 339 T HA 0.390 4.740 4.350 0.000 0.000 0.241 339 T C -2.432 172.268 174.700 0.000 0.000 1.238 339 T CA -1.761 60.337 62.100 -0.002 0.000 1.405 339 T CB 1.123 69.947 68.868 -0.075 0.000 0.971 339 T HN 0.019 nan 8.240 nan 0.000 0.640 340 P HA 0.323 nan 4.420 nan 0.000 0.273 340 P C -0.051 177.277 177.300 0.046 0.000 1.258 340 P CA -0.282 62.888 63.100 0.117 0.000 0.802 340 P CB 0.499 32.257 31.700 0.096 0.000 1.040 341 A N 0.435 123.300 122.820 0.075 0.000 2.331 341 A HA 0.555 4.875 4.320 0.000 0.000 0.283 341 A C 0.919 178.516 177.584 0.021 0.000 1.142 341 A CA -0.046 52.010 52.037 0.032 0.000 0.812 341 A CB -0.368 18.666 19.000 0.056 0.000 1.074 341 A HN 0.617 nan 8.150 nan 0.000 0.497 342 G N 1.784 110.588 108.800 0.006 0.000 2.684 342 G HA2 0.474 4.434 3.960 0.000 0.000 0.255 342 G HA3 0.474 4.434 3.960 0.000 0.000 0.255 342 G C -1.947 172.957 174.900 0.006 0.000 1.219 342 G CA -0.858 44.246 45.100 0.007 0.000 0.901 342 G HN 0.687 nan 8.290 nan 0.000 0.548 343 P HA 0.129 nan 4.420 nan 0.000 0.268 343 P C 0.241 177.538 177.300 -0.006 0.000 1.208 343 P CA -0.163 62.929 63.100 -0.014 0.000 0.777 343 P CB 0.784 32.473 31.700 -0.019 0.000 0.875 344 V N 0.848 120.742 119.914 -0.033 0.000 2.521 344 V HA 0.257 4.377 4.120 0.000 0.000 0.286 344 V C 0.830 176.972 176.094 0.081 0.000 1.034 344 V CA -0.410 61.889 62.300 -0.002 0.000 1.045 344 V CB -0.509 31.297 31.823 -0.029 0.000 0.974 344 V HN 0.407 nan 8.190 nan 0.000 0.480 345 R N 5.558 126.151 120.500 0.154 0.000 2.546 345 R HA 0.529 4.869 4.340 0.000 0.000 0.266 345 R C -2.262 174.200 176.300 0.269 0.000 1.086 345 R CA -1.636 54.620 56.100 0.260 0.000 1.160 345 R CB 0.986 31.351 30.300 0.109 0.000 1.138 345 R HN 0.640 nan 8.270 nan 0.000 0.567 346 P HA 0.288 nan 4.420 nan 0.000 0.280 346 P C -2.696 174.588 177.300 -0.026 0.000 1.272 346 P CA -1.919 61.123 63.100 -0.096 0.000 0.819 346 P CB 0.533 31.918 31.700 -0.525 0.000 1.122 347 P HA 0.249 nan 4.420 nan 0.000 0.272 347 P C -2.332 174.963 177.300 -0.009 0.000 1.230 347 P CA -1.332 61.784 63.100 0.027 0.000 0.788 347 P CB -1.345 30.387 31.700 0.052 0.000 0.949 348 P HA -0.077 nan 4.420 nan 0.000 0.255 348 P C 0.356 177.635 177.300 -0.036 0.000 1.173 348 P CA 0.789 63.870 63.100 -0.031 0.000 0.780 348 P CB -0.052 31.620 31.700 -0.047 0.000 0.758 349 A N 3.710 126.504 122.820 -0.044 0.000 2.014 349 A HA 0.314 4.634 4.320 0.000 0.000 0.218 349 A C 0.982 178.545 177.584 -0.036 0.000 1.163 349 A CA 1.633 53.645 52.037 -0.042 0.000 0.652 349 A CB -0.248 18.722 19.000 -0.050 0.000 0.808 349 A HN 0.586 nan 8.150 nan 0.000 0.449 350 A N -2.093 120.703 122.820 -0.040 0.000 2.594 350 A HA 0.642 4.962 4.320 0.000 0.000 0.296 350 A C -0.136 177.420 177.584 -0.046 0.000 1.061 350 A CA -0.146 51.868 52.037 -0.039 0.000 0.689 350 A CB -0.000 18.979 19.000 -0.035 0.000 1.280 350 A HN 1.500 nan 8.150 nan 0.000 0.406 351 A N 1.161 123.952 122.820 -0.048 0.000 2.531 351 A HA 0.536 4.856 4.320 0.000 0.000 0.236 351 A C 0.858 178.408 177.584 -0.057 0.000 1.062 351 A CA 0.943 52.947 52.037 -0.056 0.000 0.760 351 A CB -0.378 18.591 19.000 -0.052 0.000 0.995 351 A HN 2.117 nan 8.150 nan 0.000 0.501 352 T N 1.778 116.291 114.554 -0.068 0.000 2.875 352 T HA 0.538 4.888 4.350 0.000 0.000 0.284 352 T C -1.635 173.019 174.700 -0.077 0.000 0.995 352 T CA -1.506 60.550 62.100 -0.073 0.000 1.060 352 T CB 1.043 69.858 68.868 -0.088 0.000 0.967 352 T HN 0.406 nan 8.240 nan 0.000 0.476 353 P HA -0.109 nan 4.420 nan 0.000 0.224 353 P C 1.048 178.300 177.300 -0.080 0.000 0.880 353 P CA 1.379 64.440 63.100 -0.066 0.000 1.070 353 P CB 0.100 31.763 31.700 -0.061 0.000 0.652 354 I N -5.903 114.611 120.570 -0.093 0.000 5.212 354 I HA -0.051 4.119 4.170 0.000 0.000 0.355 354 I C 0.255 176.303 176.117 -0.114 0.000 0.746 354 I CA 0.387 61.621 61.300 -0.110 0.000 1.657 354 I CB -0.440 37.513 38.000 -0.078 0.000 2.962 354 I HN -0.135 nan 8.210 nan 0.000 0.945 355 D N 1.697 122.046 120.400 -0.085 0.000 2.340 355 D HA 0.054 4.694 4.640 0.000 0.000 0.220 355 D C 0.921 177.170 176.300 -0.085 0.000 1.039 355 D CA 0.696 54.651 54.000 -0.074 0.000 0.866 355 D CB 0.327 41.098 40.800 -0.049 0.000 0.913 355 D HN 0.471 nan 8.370 nan 0.000 0.523 356 E N 0.273 120.412 120.200 -0.103 0.000 2.394 356 E HA 0.094 4.444 4.350 0.000 0.000 0.191 356 E C 1.505 178.014 176.600 -0.151 0.000 1.044 356 E CA -0.206 56.133 56.400 -0.101 0.000 0.939 356 E CB 0.331 29.981 29.700 -0.083 0.000 1.089 356 E HN 0.515 nan 8.360 nan 0.000 0.456 357 I N -0.171 120.268 120.570 -0.218 0.000 2.373 357 I HA -0.196 3.974 4.170 0.000 0.000 0.150 357 I C 1.533 177.458 176.117 -0.318 0.000 0.990 357 I CA 1.590 62.659 61.300 -0.386 0.000 1.320 357 I CB -0.283 37.403 38.000 -0.523 0.000 1.102 357 I HN 0.127 nan 8.210 nan 0.000 0.423 358 N N -3.741 114.794 118.700 -0.276 0.000 2.444 358 N HA -0.042 4.698 4.740 0.000 0.000 0.335 358 N C -0.476 175.160 175.510 0.209 0.000 1.190 358 N CA -0.101 52.937 53.050 -0.019 0.000 2.067 358 N CB -0.097 38.428 38.487 0.063 0.000 2.132 358 N HN 0.580 nan 8.380 nan 0.000 1.114 359 W N 0.000 121.295 121.300 -0.008 0.000 2.388 359 W HA 0.000 4.660 4.660 0.000 0.000 0.303 359 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 359 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 359 W HN 0.000 nan 8.180 nan 0.000 0.535