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 3go8_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDCTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMXXXXX XXXXXXXXXX XXXXXXHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.714 31.700 0.023 0.000 0.726 3 E N 0.579 120.778 120.200 -0.001 0.000 2.351 3 E HA 0.169 4.509 4.350 -0.017 0.000 0.255 3 E C 1.110 177.712 176.600 0.003 0.000 1.188 3 E CA -0.670 55.741 56.400 0.019 0.000 0.940 3 E CB 1.522 31.278 29.700 0.093 0.000 1.094 3 E HN 0.589 nan 8.360 nan 0.000 0.474 4 L N 1.718 122.930 121.223 -0.019 0.000 2.021 4 L HA -0.185 4.144 4.340 -0.017 0.000 0.215 4 L C -0.892 175.933 176.870 -0.075 0.000 1.074 4 L CA 1.902 56.697 54.840 -0.076 0.000 0.760 4 L CB -1.001 40.985 42.059 -0.121 0.000 0.889 4 L HN 0.377 nan 8.230 nan 0.000 0.433 5 P HA -0.178 nan 4.420 nan 0.000 0.215 5 P C 1.070 178.352 177.300 -0.029 0.000 1.153 5 P CA 1.610 64.665 63.100 -0.074 0.000 0.853 5 P CB 0.007 31.659 31.700 -0.081 0.000 0.788 6 E N -0.787 119.410 120.200 -0.005 0.000 2.107 6 E HA -0.093 4.247 4.350 -0.017 0.000 0.191 6 E C 1.952 178.555 176.600 0.004 0.000 0.982 6 E CA 0.851 57.254 56.400 0.006 0.000 0.809 6 E CB -0.591 29.119 29.700 0.015 0.000 0.756 6 E HN 0.030 nan 8.360 nan 0.000 0.459 7 V N 1.528 121.435 119.914 -0.011 0.000 2.343 7 V HA -0.258 3.851 4.120 -0.017 0.000 0.247 7 V C 2.349 178.430 176.094 -0.021 0.000 1.051 7 V CA 1.993 64.284 62.300 -0.015 0.000 1.036 7 V CB -0.446 31.344 31.823 -0.056 0.000 0.654 7 V HN 0.202 nan 8.190 nan 0.000 0.451 8 E N 0.638 120.818 120.200 -0.032 0.000 2.077 8 E HA -0.191 4.149 4.350 -0.017 0.000 0.193 8 E C 2.201 178.785 176.600 -0.026 0.000 0.989 8 E CA 2.091 58.470 56.400 -0.035 0.000 0.800 8 E CB -0.588 29.087 29.700 -0.041 0.000 0.746 8 E HN 0.585 nan 8.360 nan 0.000 0.452 9 T N 0.567 115.113 114.554 -0.014 0.000 2.746 9 T HA -0.096 4.243 4.350 -0.017 0.000 0.267 9 T C 1.914 176.618 174.700 0.007 0.000 1.039 9 T CA 1.452 63.550 62.100 -0.003 0.000 1.142 9 T CB -0.266 68.605 68.868 0.005 0.000 0.866 9 T HN 0.163 nan 8.240 nan 0.000 0.444 10 I N 0.566 121.148 120.570 0.020 0.000 2.179 10 I HA -0.174 3.986 4.170 -0.017 0.000 0.242 10 I C 2.852 178.967 176.117 -0.004 0.000 1.088 10 I CA 1.224 62.550 61.300 0.044 0.000 1.357 10 I CB -0.369 37.690 38.000 0.098 0.000 1.051 10 I HN 0.122 nan 8.210 nan 0.000 0.409 11 R N 1.143 121.617 120.500 -0.043 0.000 2.094 11 R HA -0.247 4.082 4.340 -0.017 0.000 0.239 11 R C 2.525 178.777 176.300 -0.079 0.000 1.137 11 R CA 2.054 58.093 56.100 -0.101 0.000 0.943 11 R CB -0.306 29.934 30.300 -0.100 0.000 0.850 11 R HN 0.269 nan 8.270 nan 0.000 0.433 12 R N -0.031 120.440 120.500 -0.048 0.000 2.081 12 R HA -0.106 4.223 4.340 -0.017 0.000 0.235 12 R C 2.188 178.473 176.300 -0.026 0.000 1.131 12 R CA 2.165 58.243 56.100 -0.036 0.000 0.960 12 R CB -0.292 29.992 30.300 -0.025 0.000 0.856 12 R HN 0.448 nan 8.270 nan 0.000 0.436 13 T N -1.197 113.350 114.554 -0.011 0.000 2.978 13 T HA -0.056 4.283 4.350 -0.017 0.000 0.262 13 T C 1.824 176.529 174.700 0.009 0.000 1.063 13 T CA 0.540 62.643 62.100 0.004 0.000 1.140 13 T CB -0.139 68.742 68.868 0.021 0.000 0.886 13 T HN 0.160 nan 8.240 nan 0.000 0.470 14 L N 0.661 121.887 121.223 0.006 0.000 2.072 14 L HA 0.275 4.605 4.340 -0.017 0.000 0.205 14 L C 2.270 179.133 176.870 -0.012 0.000 1.079 14 L CA 1.065 55.916 54.840 0.018 0.000 0.752 14 L CB -1.082 40.989 42.059 0.020 0.000 0.906 14 L HN 0.264 nan 8.230 nan 0.000 0.436 15 L N 1.147 122.339 121.223 -0.052 0.000 1.991 15 L HA -0.180 4.150 4.340 -0.017 0.000 0.221 15 L C -0.609 176.232 176.870 -0.048 0.000 1.079 15 L CA 2.539 57.341 54.840 -0.064 0.000 0.778 15 L CB -2.047 39.965 42.059 -0.077 0.000 0.893 15 L HN 0.241 nan 8.230 nan 0.000 0.437 16 P HA -0.165 nan 4.420 nan 0.000 0.222 16 P C 1.951 179.227 177.300 -0.040 0.000 1.147 16 P CA 1.479 64.557 63.100 -0.036 0.000 0.790 16 P CB -0.132 31.554 31.700 -0.024 0.000 0.780 17 L N -0.793 120.414 121.223 -0.027 0.000 2.492 17 L HA 0.084 4.413 4.340 -0.017 0.000 0.223 17 L C 2.295 179.121 176.870 -0.074 0.000 1.132 17 L CA 0.816 55.643 54.840 -0.021 0.000 0.850 17 L CB -0.457 41.617 42.059 0.026 0.000 0.966 17 L HN 0.013 nan 8.230 nan 0.000 0.454 18 I N -5.862 114.644 120.570 -0.107 0.000 4.526 18 I HA 0.194 4.354 4.170 -0.017 0.000 0.330 18 I C 0.796 176.763 176.117 -0.249 0.000 1.323 18 I CA -0.288 60.866 61.300 -0.243 0.000 1.218 18 I CB 0.634 38.569 38.000 -0.108 0.000 1.233 18 I HN -0.187 nan 8.210 nan 0.000 0.430 19 V N 4.019 123.849 119.914 -0.139 0.000 2.673 19 V HA 0.355 4.465 4.120 -0.017 0.000 0.303 19 V C 1.509 177.527 176.094 -0.126 0.000 1.046 19 V CA 1.766 64.000 62.300 -0.109 0.000 1.126 19 V CB 0.281 32.061 31.823 -0.071 0.000 0.934 19 V HN 0.830 nan 8.190 nan 0.000 0.487 20 G N 4.540 113.277 108.800 -0.104 0.000 2.179 20 G HA2 -0.253 3.697 3.960 -0.017 0.000 0.260 20 G HA3 -0.253 3.697 3.960 -0.017 0.000 0.260 20 G C 0.297 175.127 174.900 -0.116 0.000 0.977 20 G CA 0.534 45.582 45.100 -0.087 0.000 0.641 20 G HN 0.740 nan 8.290 nan 0.000 0.533 21 K N 0.940 121.204 120.400 -0.226 0.000 2.185 21 K HA 0.501 4.811 4.320 -0.017 0.000 0.271 21 K C -0.167 176.383 176.600 -0.084 0.000 1.013 21 K CA 0.112 56.221 56.287 -0.296 0.000 0.943 21 K CB 0.875 32.843 32.500 -0.888 0.000 0.998 21 K HN 0.107 nan 8.250 nan 0.000 0.468 22 T N 2.842 117.450 114.554 0.091 0.000 2.771 22 T HA 0.343 4.682 4.350 -0.017 0.000 0.281 22 T C 0.399 175.301 174.700 0.337 0.000 0.982 22 T CA -0.673 61.532 62.100 0.176 0.000 0.978 22 T CB 0.539 69.465 68.868 0.097 0.000 0.930 22 T HN 0.341 nan 8.240 nan 0.000 0.447 23 I N 2.974 123.714 120.570 0.284 0.000 2.517 23 I HA 0.087 4.247 4.170 -0.017 0.000 0.285 23 I C 1.517 177.689 176.117 0.092 0.000 1.106 23 I CA 0.221 61.628 61.300 0.178 0.000 1.402 23 I CB 0.738 38.799 38.000 0.102 0.000 1.399 23 I HN 0.811 nan 8.210 nan 0.000 0.535 24 E N 3.367 123.600 120.200 0.054 0.000 2.340 24 E HA 0.015 4.354 4.350 -0.017 0.000 0.198 24 E C -0.199 176.402 176.600 0.002 0.000 0.961 24 E CA 0.282 56.702 56.400 0.034 0.000 0.905 24 E CB 0.680 30.408 29.700 0.046 0.000 0.884 24 E HN 0.670 nan 8.360 nan 0.000 0.491 25 D N -1.114 119.270 120.400 -0.028 0.000 2.623 25 D HA 0.284 4.914 4.640 -0.017 0.000 0.241 25 D C -1.782 174.471 176.300 -0.078 0.000 1.241 25 D CA -0.539 53.435 54.000 -0.044 0.000 0.788 25 D CB 2.422 43.199 40.800 -0.038 0.000 1.413 25 D HN -0.144 nan 8.370 nan 0.000 0.429 26 V N 2.613 122.469 119.914 -0.097 0.000 2.525 26 V HA 0.562 4.671 4.120 -0.017 0.000 0.299 26 V C -0.358 175.602 176.094 -0.224 0.000 1.034 26 V CA -0.708 61.484 62.300 -0.180 0.000 0.863 26 V CB 1.855 33.614 31.823 -0.107 0.000 0.999 26 V HN 0.407 nan 8.190 nan 0.000 0.423 27 R N 4.915 125.213 120.500 -0.337 0.000 2.437 27 R HA 0.749 5.079 4.340 -0.017 0.000 0.310 27 R C -1.307 174.502 176.300 -0.818 0.000 0.955 27 R CA -0.609 55.202 56.100 -0.482 0.000 0.851 27 R CB 2.369 32.480 30.300 -0.315 0.000 1.161 27 R HN 0.595 nan 8.270 nan 0.000 0.446 28 I N 3.366 123.430 120.570 -0.845 0.000 2.418 28 I HA 0.238 4.398 4.170 -0.017 0.000 0.287 28 I C -0.192 175.517 176.117 -0.680 0.000 1.008 28 I CA -0.383 60.519 61.300 -0.664 0.000 1.104 28 I CB 1.331 39.110 38.000 -0.367 0.000 1.264 28 I HN 0.606 nan 8.210 nan 0.000 0.438 29 F N 4.159 124.159 119.950 0.084 0.000 2.720 29 F HA 0.176 4.693 4.527 -0.017 0.000 0.301 29 F C 0.546 176.522 175.800 0.294 0.000 1.103 29 F CA -0.340 57.751 58.000 0.151 0.000 1.291 29 F CB 0.360 39.448 39.000 0.146 0.000 1.086 29 F HN 0.434 nan 8.300 nan 0.000 0.592 30 W N 4.458 125.826 121.300 0.115 0.000 2.538 30 W HA 0.248 4.897 4.660 -0.018 0.000 0.291 30 W C -2.318 174.158 176.519 -0.071 0.000 1.020 30 W CA -1.785 55.573 57.345 0.022 0.000 1.375 30 W CB 1.654 31.087 29.460 -0.045 0.000 1.247 30 W HN -0.191 nan 8.180 nan 0.000 0.377 31 P HA -0.187 nan 4.420 nan 0.000 0.221 31 P C 1.082 178.099 177.300 -0.472 0.000 1.145 31 P CA 1.409 64.256 63.100 -0.421 0.000 0.795 31 P CB 0.330 31.803 31.700 -0.378 0.000 0.775 32 N N -0.137 118.137 118.700 -0.710 0.000 2.443 32 N HA -0.075 4.655 4.740 -0.017 0.000 0.184 32 N C 1.633 177.044 175.510 -0.166 0.000 1.037 32 N CA 0.600 53.400 53.050 -0.416 0.000 0.896 32 N CB -0.545 37.722 38.487 -0.366 0.000 0.959 32 N HN 0.152 nan 8.380 nan 0.000 0.442 33 I N 0.775 121.299 120.570 -0.076 0.000 2.286 33 I HA -0.143 4.016 4.170 -0.017 0.000 0.248 33 I C 0.537 176.518 176.117 -0.226 0.000 1.115 33 I CA 0.540 61.818 61.300 -0.038 0.000 1.392 33 I CB -0.768 37.267 38.000 0.059 0.000 1.065 33 I HN -0.042 nan 8.210 nan 0.000 0.418 34 I N 2.373 122.719 120.570 -0.373 0.000 2.436 34 I HA 0.056 4.216 4.170 -0.017 0.000 0.289 34 I C 1.474 177.360 176.117 -0.386 0.000 1.083 34 I CA 0.374 61.349 61.300 -0.541 0.000 1.372 34 I CB 0.499 38.060 38.000 -0.732 0.000 1.408 34 I HN 0.148 nan 8.210 nan 0.000 0.516 35 R N 3.641 123.885 120.500 -0.428 0.000 2.250 35 R HA 0.189 4.519 4.340 -0.017 0.000 0.194 35 R C 0.374 176.525 176.300 -0.249 0.000 0.927 35 R CA 0.412 56.264 56.100 -0.413 0.000 1.052 35 R CB 0.240 30.106 30.300 -0.724 0.000 1.055 35 R HN 0.611 nan 8.270 nan 0.000 0.537 36 H N 0.379 119.254 119.070 -0.325 0.000 3.026 36 H HA 0.330 4.879 4.556 -0.013 0.000 0.352 36 H C -2.755 172.534 175.328 -0.066 0.000 1.090 36 H CA -1.944 54.004 56.048 -0.168 0.000 1.268 36 H CB 3.013 32.656 29.762 -0.199 0.000 1.816 36 H HN -0.226 nan 8.280 nan 0.000 0.518 37 P HA -0.022 nan 4.420 nan 0.000 0.269 37 P C 0.974 178.059 177.300 -0.359 0.000 1.211 37 P CA -0.011 62.607 63.100 -0.804 0.000 0.781 37 P CB 0.905 32.362 31.700 -0.405 0.000 0.877 38 R N -0.337 119.997 120.500 -0.276 0.000 2.115 38 R HA -0.089 4.241 4.340 -0.017 0.000 0.230 38 R C 0.754 176.961 176.300 -0.155 0.000 1.111 38 R CA 1.336 57.339 56.100 -0.160 0.000 0.976 38 R CB -1.183 29.061 30.300 -0.094 0.000 0.870 38 R HN 0.667 nan 8.270 nan 0.000 0.445 39 D N -0.402 119.914 120.400 -0.140 0.000 2.316 39 D HA 0.071 4.700 4.640 -0.017 0.000 0.245 39 D C 1.042 177.278 176.300 -0.107 0.000 1.171 39 D CA 0.380 54.309 54.000 -0.117 0.000 0.856 39 D CB 1.431 42.177 40.800 -0.090 0.000 1.090 39 D HN 0.203 nan 8.370 nan 0.000 0.476 40 S N 2.974 118.589 115.700 -0.140 0.000 2.442 40 S HA -0.164 4.296 4.470 -0.017 0.000 0.236 40 S C 1.397 175.973 174.600 -0.041 0.000 1.007 40 S CA 0.718 58.833 58.200 -0.142 0.000 0.965 40 S CB -0.197 62.861 63.200 -0.236 0.000 0.773 40 S HN 0.618 nan 8.310 nan 0.000 0.504 41 E N 1.544 121.710 120.200 -0.057 0.000 2.106 41 E HA -0.012 4.327 4.350 -0.017 0.000 0.192 41 E C 2.374 178.967 176.600 -0.011 0.000 0.984 41 E CA 0.964 57.342 56.400 -0.037 0.000 0.806 41 E CB -0.339 29.331 29.700 -0.049 0.000 0.750 41 E HN 0.737 nan 8.360 nan 0.000 0.458 42 A N 0.925 123.736 122.820 -0.015 0.000 1.897 42 A HA -0.143 4.166 4.320 -0.017 0.000 0.215 42 A C 1.926 179.516 177.584 0.011 0.000 1.181 42 A CA 0.715 52.739 52.037 -0.020 0.000 0.620 42 A CB -0.673 18.295 19.000 -0.053 0.000 0.821 42 A HN 0.328 nan 8.150 nan 0.000 0.443 43 F N 1.173 121.048 119.950 -0.125 0.000 2.065 43 F HA -0.189 4.327 4.527 -0.018 0.000 0.298 43 F C 2.520 178.280 175.800 -0.067 0.000 1.112 43 F CA 1.772 59.710 58.000 -0.104 0.000 1.212 43 F CB -0.347 38.581 39.000 -0.121 0.000 0.975 43 F HN 0.254 nan 8.300 nan 0.000 0.476 44 A N 0.416 123.351 122.820 0.192 0.000 1.877 44 A HA -0.078 4.232 4.320 -0.017 0.000 0.216 44 A C 2.387 179.948 177.584 -0.037 0.000 1.186 44 A CA 1.840 53.910 52.037 0.056 0.000 0.620 44 A CB -1.639 17.378 19.000 0.027 0.000 0.822 44 A HN 0.564 nan 8.150 nan 0.000 0.443 45 A N 0.830 123.632 122.820 -0.030 0.000 1.908 45 A HA -0.213 4.096 4.320 -0.017 0.000 0.218 45 A C 2.242 179.795 177.584 -0.052 0.000 1.181 45 A CA 1.909 53.924 52.037 -0.037 0.000 0.627 45 A CB -0.571 18.412 19.000 -0.029 0.000 0.818 45 A HN 0.732 nan 8.150 nan 0.000 0.445 46 R N -0.946 119.507 120.500 -0.078 0.000 2.148 46 R HA 0.081 4.411 4.340 -0.017 0.000 0.223 46 R C 1.799 178.042 176.300 -0.095 0.000 1.088 46 R CA 1.559 57.609 56.100 -0.082 0.000 0.985 46 R CB -0.434 29.810 30.300 -0.093 0.000 0.880 46 R HN 0.480 nan 8.270 nan 0.000 0.451 47 M N 1.093 120.613 119.600 -0.134 0.000 2.419 47 M HA 0.140 4.609 4.480 -0.017 0.000 0.264 47 M C 0.591 176.867 176.300 -0.040 0.000 1.082 47 M CA 0.550 55.783 55.300 -0.112 0.000 1.119 47 M CB 0.068 32.575 32.600 -0.156 0.000 1.398 47 M HN 0.029 nan 8.290 nan 0.000 0.453 48 I N 1.115 121.666 120.570 -0.031 0.000 2.683 48 I HA -0.071 4.089 4.170 -0.017 0.000 0.286 48 I C 1.364 177.483 176.117 0.004 0.000 1.175 48 I CA 0.788 62.084 61.300 -0.006 0.000 1.429 48 I CB 0.192 38.185 38.000 -0.011 0.000 1.371 48 I HN 0.597 nan 8.210 nan 0.000 0.569 49 G N 4.060 112.874 108.800 0.023 0.000 2.217 49 G HA2 -0.228 3.721 3.960 -0.017 0.000 0.246 49 G HA3 -0.228 3.721 3.960 -0.017 0.000 0.246 49 G C 0.227 175.145 174.900 0.029 0.000 0.990 49 G CA -0.419 44.697 45.100 0.026 0.000 0.627 49 G HN 0.608 nan 8.290 nan 0.000 0.522 50 Q N 0.910 120.727 119.800 0.028 0.000 2.293 50 Q HA 0.535 4.865 4.340 -0.017 0.000 0.251 50 Q C -0.302 175.730 176.000 0.054 0.000 0.930 50 Q CA 0.201 56.021 55.803 0.028 0.000 0.893 50 Q CB 1.112 29.855 28.738 0.007 0.000 1.215 50 Q HN 0.228 nan 8.270 nan 0.000 0.425 51 T N 1.230 115.807 114.554 0.039 0.000 2.867 51 T HA 0.268 4.607 4.350 -0.017 0.000 0.282 51 T C -0.111 174.605 174.700 0.025 0.000 1.000 51 T CA -0.647 61.475 62.100 0.036 0.000 1.042 51 T CB 1.085 69.961 68.868 0.014 0.000 0.973 51 T HN 0.264 nan 8.240 nan 0.000 0.465 52 V N 5.032 124.957 119.914 0.017 0.000 2.479 52 V HA 0.154 4.263 4.120 -0.017 0.000 0.281 52 V C 1.213 177.299 176.094 -0.014 0.000 1.031 52 V CA 0.052 62.358 62.300 0.010 0.000 1.038 52 V CB 0.547 32.366 31.823 -0.005 0.000 0.981 52 V HN 0.752 nan 8.190 nan 0.000 0.478 53 R N 2.977 123.476 120.500 -0.001 0.000 2.287 53 R HA 0.376 4.705 4.340 -0.017 0.000 0.197 53 R C 0.642 176.929 176.300 -0.022 0.000 0.900 53 R CA 0.713 56.806 56.100 -0.013 0.000 1.052 53 R CB 1.023 31.319 30.300 -0.006 0.000 1.117 53 R HN 0.801 nan 8.270 nan 0.000 0.568 54 G N 0.396 109.184 108.800 -0.020 0.000 2.623 54 G HA2 0.507 4.456 3.960 -0.017 0.000 0.290 54 G HA3 0.507 4.456 3.960 -0.017 0.000 0.290 54 G C -2.204 172.647 174.900 -0.082 0.000 1.437 54 G CA -0.436 44.637 45.100 -0.045 0.000 0.798 54 G HN -0.024 nan 8.290 nan 0.000 0.488 55 L N 0.187 121.330 121.223 -0.133 0.000 2.580 55 L HA 0.647 4.977 4.340 -0.017 0.000 0.266 55 L C -0.596 176.158 176.870 -0.194 0.000 0.955 55 L CA -0.491 54.195 54.840 -0.255 0.000 0.886 55 L CB 1.694 43.536 42.059 -0.362 0.000 1.263 55 L HN 0.721 nan 8.230 nan 0.000 0.406 56 E N 3.363 123.457 120.200 -0.176 0.000 2.339 56 E HA 0.645 4.985 4.350 -0.017 0.000 0.262 56 E C -1.209 175.334 176.600 -0.095 0.000 0.934 56 E CA -1.111 55.226 56.400 -0.105 0.000 0.802 56 E CB 2.660 32.325 29.700 -0.059 0.000 1.275 56 E HN 0.444 nan 8.360 nan 0.000 0.427 57 R N 1.173 121.644 120.500 -0.047 0.000 2.621 57 R HA 0.404 4.733 4.340 -0.017 0.000 0.292 57 R C -1.117 175.202 176.300 0.032 0.000 0.969 57 R CA -0.709 55.385 56.100 -0.011 0.000 0.887 57 R CB 1.105 31.389 30.300 -0.027 0.000 1.180 57 R HN 0.344 nan 8.270 nan 0.000 0.450 58 R N 2.550 123.109 120.500 0.098 0.000 2.473 58 R HA 0.296 4.625 4.340 -0.017 0.000 0.303 58 R C 0.153 176.581 176.300 0.214 0.000 1.002 58 R CA 0.305 56.485 56.100 0.132 0.000 0.884 58 R CB 1.536 31.910 30.300 0.124 0.000 1.173 58 R HN 1.028 nan 8.270 nan 0.000 0.464 59 G N 3.422 112.295 108.800 0.122 0.000 2.622 59 G HA2 -0.404 3.546 3.960 -0.017 0.000 0.307 59 G HA3 -0.404 3.546 3.960 -0.017 0.000 0.307 59 G C 0.456 175.353 174.900 -0.006 0.000 1.226 59 G CA 0.488 45.638 45.100 0.084 0.000 0.997 59 G HN 0.566 nan 8.290 nan 0.000 0.551 60 K N 0.161 120.478 120.400 -0.138 0.000 2.387 60 K HA 0.326 4.636 4.320 -0.017 0.000 0.198 60 K C 0.111 176.425 176.600 -0.476 0.000 1.022 60 K CA -0.251 55.837 56.287 -0.331 0.000 1.128 60 K CB 0.147 32.394 32.500 -0.423 0.000 0.853 60 K HN 0.257 nan 8.250 nan 0.000 0.523 61 F N 1.261 121.176 119.950 -0.058 0.000 2.412 61 F HA 0.227 4.747 4.527 -0.012 0.000 0.348 61 F C 0.481 176.281 175.800 -0.001 0.000 1.102 61 F CA -0.785 57.222 58.000 0.012 0.000 1.196 61 F CB 0.610 39.667 39.000 0.094 0.000 1.144 61 F HN -0.232 nan 8.300 nan 0.000 0.541 62 L N 3.758 125.115 121.223 0.224 0.000 2.289 62 L HA 0.395 4.725 4.340 -0.017 0.000 0.285 62 L C -0.085 176.845 176.870 0.099 0.000 1.049 62 L CA -0.626 54.245 54.840 0.051 0.000 0.804 62 L CB 1.433 43.473 42.059 -0.031 0.000 1.195 62 L HN 0.541 nan 8.230 nan 0.000 0.428 63 K N 4.182 124.558 120.400 -0.040 0.000 2.404 63 K HA 0.381 4.690 4.320 -0.017 0.000 0.257 63 K C -1.224 175.331 176.600 -0.075 0.000 1.026 63 K CA -0.503 55.805 56.287 0.034 0.000 0.951 63 K CB 0.543 33.057 32.500 0.024 0.000 1.203 63 K HN 0.282 nan 8.250 nan 0.000 0.446 64 F N 4.926 124.865 119.950 -0.018 0.000 2.445 64 F HA 0.217 4.733 4.527 -0.018 0.000 0.359 64 F C 0.377 176.149 175.800 -0.047 0.000 1.101 64 F CA -0.632 57.328 58.000 -0.067 0.000 1.177 64 F CB 0.642 39.558 39.000 -0.139 0.000 1.110 64 F HN 0.187 nan 8.300 nan 0.000 0.522 65 L N 5.690 126.963 121.223 0.085 0.000 2.264 65 L HA 0.439 4.768 4.340 -0.017 0.000 0.289 65 L C -0.001 176.898 176.870 0.047 0.000 1.044 65 L CA -0.320 54.551 54.840 0.051 0.000 0.807 65 L CB 0.718 42.785 42.059 0.013 0.000 1.192 65 L HN 0.629 nan 8.230 nan 0.000 0.425 66 L N 1.291 122.536 121.223 0.036 0.000 2.793 66 L HA 0.438 4.768 4.340 -0.017 0.000 0.242 66 L C 0.871 177.750 176.870 0.014 0.000 1.315 66 L CA -0.938 53.915 54.840 0.022 0.000 1.263 66 L CB 0.367 42.429 42.059 0.006 0.000 2.076 66 L HN 0.446 nan 8.230 nan 0.000 0.575 67 D N -0.183 120.223 120.400 0.011 0.000 2.077 67 D HA -0.139 4.491 4.640 -0.017 0.000 0.196 67 D C 1.921 178.226 176.300 0.009 0.000 0.986 67 D CA 1.698 55.703 54.000 0.008 0.000 0.829 67 D CB 0.094 40.899 40.800 0.008 0.000 0.983 67 D HN 0.399 nan 8.370 nan 0.000 0.453 68 R N -0.120 120.385 120.500 0.009 0.000 2.221 68 R HA 0.037 4.366 4.340 -0.017 0.000 0.195 68 R C -0.313 176.000 176.300 0.022 0.000 0.956 68 R CA 0.215 56.323 56.100 0.013 0.000 1.064 68 R CB 0.635 30.941 30.300 0.010 0.000 1.049 68 R HN -0.054 nan 8.270 nan 0.000 0.534 69 D N 0.242 120.653 120.400 0.017 0.000 2.272 69 D HA 0.440 5.070 4.640 -0.017 0.000 0.247 69 D C -1.211 175.114 176.300 0.042 0.000 0.990 69 D CA -0.315 53.703 54.000 0.030 0.000 0.931 69 D CB 2.003 42.799 40.800 -0.006 0.000 1.195 69 D HN 0.304 nan 8.370 nan 0.000 0.477 70 A N 1.008 123.874 122.820 0.077 0.000 2.330 70 A HA 0.553 4.862 4.320 -0.017 0.000 0.327 70 A C -0.974 176.684 177.584 0.124 0.000 1.155 70 A CA -0.626 51.470 52.037 0.099 0.000 0.803 70 A CB 0.824 19.888 19.000 0.106 0.000 1.208 70 A HN 0.413 nan 8.150 nan 0.000 0.477 71 L N 4.190 125.499 121.223 0.143 0.000 2.272 71 L HA 0.581 4.910 4.340 -0.017 0.000 0.289 71 L C -1.100 175.962 176.870 0.320 0.000 1.032 71 L CA -0.282 54.665 54.840 0.178 0.000 0.810 71 L CB 0.769 42.836 42.059 0.012 0.000 1.205 71 L HN 0.500 nan 8.230 nan 0.000 0.422 72 I N 4.311 125.079 120.570 0.330 0.000 2.330 72 I HA 0.401 4.561 4.170 -0.017 0.000 0.289 72 I C 0.139 176.525 176.117 0.448 0.000 1.001 72 I CA -0.169 61.335 61.300 0.341 0.000 1.193 72 I CB 0.813 38.932 38.000 0.198 0.000 1.345 72 I HN 0.692 nan 8.210 nan 0.000 0.461 73 S N 6.409 122.415 115.700 0.509 0.000 2.500 73 S HA 0.512 4.971 4.470 -0.017 0.000 0.301 73 S C -1.064 173.840 174.600 0.507 0.000 1.092 73 S CA -0.406 58.094 58.200 0.499 0.000 1.030 73 S CB 1.293 64.853 63.200 0.600 0.000 1.031 73 S HN 0.641 nan 8.310 nan 0.000 0.483 74 H N 5.047 124.310 119.070 0.322 0.000 2.609 74 H HA 0.424 4.969 4.556 -0.019 0.000 0.344 74 H C 0.200 175.612 175.328 0.140 0.000 1.040 74 H CA -0.488 55.660 56.048 0.166 0.000 1.216 74 H CB 1.452 31.256 29.762 0.070 0.000 1.529 74 H HN 0.675 nan 8.280 nan 0.000 0.519 75 L N 3.829 125.181 121.223 0.215 0.000 2.558 75 L HA 0.043 4.373 4.340 -0.017 0.000 0.225 75 L C 1.380 178.456 176.870 0.343 0.000 1.128 75 L CA -0.020 55.000 54.840 0.299 0.000 0.868 75 L CB -0.078 42.103 42.059 0.202 0.000 1.006 75 L HN 0.553 nan 8.230 nan 0.000 0.454 76 R N -0.415 120.385 120.500 0.500 0.000 3.726 76 R HA -0.286 4.044 4.340 -0.017 0.000 0.510 76 R C 1.381 177.822 176.300 0.236 0.000 0.241 76 R CA 1.879 58.217 56.100 0.397 0.000 1.592 76 R CB -1.417 29.113 30.300 0.384 0.000 0.955 76 R HN 0.146 nan 8.270 nan 0.000 0.585 77 M N 0.713 120.428 119.600 0.191 0.000 2.288 77 M HA 0.001 4.470 4.480 -0.017 0.000 0.266 77 M C 1.163 177.500 176.300 0.062 0.000 1.072 77 M CA 1.752 57.110 55.300 0.097 0.000 1.132 77 M CB -0.262 32.373 32.600 0.058 0.000 1.386 77 M HN 0.445 nan 8.290 nan 0.000 0.432 78 E N -0.491 119.752 120.200 0.071 0.000 2.641 78 E HA 0.203 4.542 4.350 -0.017 0.000 0.224 78 E C 0.745 177.352 176.600 0.011 0.000 0.951 78 E CA -0.375 56.036 56.400 0.018 0.000 1.102 78 E CB 0.784 30.466 29.700 -0.029 0.000 1.091 78 E HN 0.345 nan 8.360 nan 0.000 0.507 79 G N 1.080 109.927 108.800 0.078 0.000 2.491 79 G HA2 0.243 4.193 3.960 -0.017 0.000 0.238 79 G HA3 0.243 4.193 3.960 -0.017 0.000 0.238 79 G C -0.213 174.697 174.900 0.016 0.000 1.277 79 G CA -0.194 44.940 45.100 0.055 0.000 0.851 79 G HN -0.090 nan 8.290 nan 0.000 0.573 80 R N 0.084 120.514 120.500 -0.117 0.000 2.668 80 R HA 0.445 4.775 4.340 -0.017 0.000 0.272 80 R C -1.583 174.693 176.300 -0.040 0.000 1.019 80 R CA -1.020 55.067 56.100 -0.021 0.000 0.894 80 R CB 1.373 31.666 30.300 -0.011 0.000 1.228 80 R HN 0.693 nan 8.270 nan 0.000 0.460 81 Y N 0.098 120.532 120.300 0.223 0.000 2.420 81 Y HA 0.799 5.339 4.550 -0.018 0.000 0.334 81 Y C 0.482 176.492 175.900 0.183 0.000 1.094 81 Y CA -0.498 57.759 58.100 0.261 0.000 1.126 81 Y CB 2.581 41.236 38.460 0.325 0.000 1.217 81 Y HN 0.883 nan 8.280 nan 0.000 0.462 82 A N 1.904 124.952 122.820 0.380 0.000 2.520 82 A HA 0.739 5.048 4.320 -0.017 0.000 0.298 82 A C -1.917 175.821 177.584 0.257 0.000 1.051 82 A CA -0.663 51.523 52.037 0.248 0.000 0.690 82 A CB 1.193 20.289 19.000 0.160 0.000 1.281 82 A HN 0.444 nan 8.150 nan 0.000 0.402 83 V N 1.250 121.288 119.914 0.208 0.000 2.398 83 V HA 0.801 4.911 4.120 -0.017 0.000 0.286 83 V C 0.453 176.641 176.094 0.157 0.000 1.026 83 V CA 0.522 62.948 62.300 0.210 0.000 0.868 83 V CB 0.874 32.810 31.823 0.189 0.000 0.982 83 V HN 1.615 nan 8.190 nan 0.000 0.443 84 A N 3.403 126.317 122.820 0.158 0.000 2.588 84 A HA 0.797 5.106 4.320 -0.017 0.000 0.290 84 A C -0.384 177.267 177.584 0.113 0.000 1.136 84 A CA -0.485 51.620 52.037 0.114 0.000 0.681 84 A CB 1.619 20.673 19.000 0.091 0.000 1.282 84 A HN 0.716 nan 8.150 nan 0.000 0.421 85 S N -0.167 115.583 115.700 0.083 0.000 2.549 85 S HA 0.421 4.881 4.470 -0.017 0.000 0.279 85 S C 1.316 175.957 174.600 0.067 0.000 1.321 85 S CA 0.218 58.464 58.200 0.075 0.000 1.054 85 S CB 0.859 64.092 63.200 0.055 0.000 0.899 85 S HN 1.922 nan 8.310 nan 0.000 0.497 86 A N 4.854 127.716 122.820 0.070 0.000 2.178 86 A HA 0.075 4.384 4.320 -0.017 0.000 0.218 86 A C 1.715 179.322 177.584 0.038 0.000 1.157 86 A CA 0.917 52.986 52.037 0.055 0.000 0.689 86 A CB -0.566 18.468 19.000 0.056 0.000 0.787 86 A HN 0.877 nan 8.150 nan 0.000 0.465 87 L N -0.757 120.487 121.223 0.035 0.000 2.492 87 L HA 0.075 4.404 4.340 -0.017 0.000 0.223 87 L C 0.331 177.210 176.870 0.015 0.000 1.132 87 L CA 0.149 55.004 54.840 0.023 0.000 0.850 87 L CB -0.193 41.880 42.059 0.024 0.000 0.966 87 L HN 0.219 nan 8.230 nan 0.000 0.454 88 E N 0.478 120.688 120.200 0.017 0.000 2.214 88 E HA 0.364 4.704 4.350 -0.017 0.000 0.274 88 E C -2.129 174.467 176.600 -0.006 0.000 0.977 88 E CA -2.147 54.257 56.400 0.007 0.000 0.827 88 E CB 0.820 30.528 29.700 0.013 0.000 1.130 88 E HN -0.126 nan 8.360 nan 0.000 0.394 89 P HA 0.057 nan 4.420 nan 0.000 0.266 89 P C -0.165 177.106 177.300 -0.047 0.000 1.195 89 P CA 0.073 63.149 63.100 -0.040 0.000 0.768 89 P CB 0.450 32.124 31.700 -0.044 0.000 0.838 90 L N 2.333 123.511 121.223 -0.076 0.000 2.439 90 L HA 0.093 4.422 4.340 -0.017 0.000 0.269 90 L C 1.030 177.839 176.870 -0.102 0.000 1.179 90 L CA -0.197 54.590 54.840 -0.088 0.000 0.828 90 L CB 0.179 42.151 42.059 -0.145 0.000 1.106 90 L HN 0.422 nan 8.230 nan 0.000 0.467 91 E N 2.874 123.021 120.200 -0.088 0.000 2.392 91 E HA 0.166 4.506 4.350 -0.017 0.000 0.259 91 E C -2.244 174.257 176.600 -0.165 0.000 1.108 91 E CA -1.276 55.064 56.400 -0.100 0.000 0.916 91 E CB 0.046 29.707 29.700 -0.065 0.000 0.989 91 E HN 0.336 nan 8.360 nan 0.000 0.432 92 P HA -0.039 nan 4.420 nan 0.000 0.267 92 P C -0.878 176.199 177.300 -0.372 0.000 1.200 92 P CA 0.411 63.286 63.100 -0.374 0.000 0.772 92 P CB 0.377 31.829 31.700 -0.413 0.000 0.855 93 H N -2.013 116.917 119.070 -0.233 0.000 2.936 93 H HA -0.117 4.428 4.556 -0.017 0.000 0.276 93 H C -0.491 174.376 175.328 -0.769 0.000 1.216 93 H CA 0.740 56.549 56.048 -0.397 0.000 1.132 93 H CB -2.654 26.961 29.762 -0.244 0.000 1.303 93 H HN 0.337 nan 8.280 nan 0.000 0.370 94 T N 1.693 115.974 114.554 -0.455 0.000 2.729 94 T HA 0.179 4.519 4.350 -0.017 0.000 0.296 94 T C 1.210 175.793 174.700 -0.195 0.000 0.928 94 T CA -0.343 61.553 62.100 -0.341 0.000 1.045 94 T CB 0.915 69.695 68.868 -0.146 0.000 0.902 94 T HN 0.373 nan 8.240 nan 0.000 0.500 95 H N 1.387 120.591 119.070 0.223 0.000 2.681 95 H HA 0.344 4.890 4.556 -0.018 0.000 0.268 95 H C 0.309 175.819 175.328 0.304 0.000 0.967 95 H CA 0.286 56.545 56.048 0.351 0.000 1.233 95 H CB 0.752 30.714 29.762 0.335 0.000 1.445 95 H HN 0.281 nan 8.280 nan 0.000 0.494 96 V N 1.538 121.653 119.914 0.335 0.000 2.777 96 V HA 0.337 4.447 4.120 -0.017 0.000 0.306 96 V C -0.624 175.454 176.094 -0.026 0.000 1.112 96 V CA -0.833 61.477 62.300 0.017 0.000 0.917 96 V CB 3.003 34.804 31.823 -0.037 0.000 1.018 96 V HN -0.158 nan 8.190 nan 0.000 0.426 97 V N 4.468 124.244 119.914 -0.230 0.000 2.531 97 V HA 0.558 4.668 4.120 -0.017 0.000 0.301 97 V C -1.048 174.800 176.094 -0.411 0.000 1.034 97 V CA -0.497 61.719 62.300 -0.139 0.000 0.865 97 V CB 1.845 33.719 31.823 0.084 0.000 0.995 97 V HN 0.698 nan 8.190 nan 0.000 0.424 98 F N 2.925 122.808 119.950 -0.112 0.000 2.385 98 F HA 0.445 4.963 4.527 -0.016 0.000 0.360 98 F C 0.521 175.974 175.800 -0.578 0.000 1.122 98 F CA -0.468 57.335 58.000 -0.328 0.000 1.090 98 F CB 0.932 39.697 39.000 -0.391 0.000 1.150 98 F HN 0.347 nan 8.300 nan 0.000 0.472 99 C N 4.859 123.972 119.300 -0.311 0.000 2.325 99 C HA 0.520 4.970 4.460 -0.017 0.000 0.347 99 C C 0.065 174.865 174.990 -0.316 0.000 1.263 99 C CA -0.965 57.894 59.018 -0.266 0.000 1.806 99 C CB -1.083 26.603 27.740 -0.090 0.000 2.405 99 C HN 0.536 nan 8.230 nan 0.000 0.537 100 F N 1.191 121.194 119.950 0.089 0.000 2.403 100 F HA 0.364 4.880 4.527 -0.019 0.000 0.326 100 F C 1.959 177.788 175.800 0.048 0.000 1.081 100 F CA -0.725 57.313 58.000 0.064 0.000 1.041 100 F CB 0.596 39.631 39.000 0.058 0.000 1.234 100 F HN 0.658 nan 8.300 nan 0.000 0.503 101 T N -3.294 111.409 114.554 0.248 0.000 3.025 101 T HA -0.164 4.175 4.350 -0.017 0.000 0.270 101 T C 0.851 175.621 174.700 0.118 0.000 1.126 101 T CA 1.231 63.414 62.100 0.138 0.000 1.105 101 T CB -0.566 68.363 68.868 0.103 0.000 0.884 101 T HN 0.621 nan 8.240 nan 0.000 0.522 102 D N 0.613 121.099 120.400 0.144 0.000 2.325 102 D HA 0.240 4.869 4.640 -0.017 0.000 0.225 102 D C 1.565 177.929 176.300 0.107 0.000 1.096 102 D CA 0.322 54.382 54.000 0.100 0.000 0.844 102 D CB -0.689 40.153 40.800 0.070 0.000 0.925 102 D HN 0.546 nan 8.370 nan 0.000 0.513 103 G N 0.183 109.059 108.800 0.127 0.000 2.179 103 G HA2 -0.276 3.673 3.960 -0.017 0.000 0.260 103 G HA3 -0.276 3.673 3.960 -0.017 0.000 0.260 103 G C 0.366 175.343 174.900 0.129 0.000 0.977 103 G CA 0.491 45.654 45.100 0.105 0.000 0.641 103 G HN 0.844 nan 8.290 nan 0.000 0.533 104 S N -0.793 115.026 115.700 0.198 0.000 2.687 104 S HA 0.820 5.280 4.470 -0.017 0.000 0.283 104 S C -0.377 174.416 174.600 0.321 0.000 1.170 104 S CA -0.320 58.027 58.200 0.245 0.000 1.008 104 S CB 2.586 65.933 63.200 0.245 0.000 1.026 104 S HN 0.421 nan 8.310 nan 0.000 0.541 105 E N -0.168 120.199 120.200 0.278 0.000 2.340 105 E HA 0.454 4.794 4.350 -0.017 0.000 0.273 105 E C -1.749 175.020 176.600 0.281 0.000 0.891 105 E CA -0.836 55.658 56.400 0.156 0.000 0.757 105 E CB 2.087 31.847 29.700 0.100 0.000 1.231 105 E HN 0.506 nan 8.360 nan 0.000 0.439 106 L N 2.673 124.042 121.223 0.244 0.000 2.265 106 L HA 0.418 4.748 4.340 -0.017 0.000 0.289 106 L C -0.995 176.129 176.870 0.423 0.000 1.033 106 L CA -0.025 55.053 54.840 0.396 0.000 0.814 106 L CB 0.494 42.802 42.059 0.416 0.000 1.203 106 L HN 0.428 nan 8.230 nan 0.000 0.423 107 R N 4.567 125.312 120.500 0.407 0.000 2.445 107 R HA 0.352 4.681 4.340 -0.017 0.000 0.308 107 R C -1.547 175.003 176.300 0.417 0.000 0.961 107 R CA -0.615 55.688 56.100 0.337 0.000 0.862 107 R CB 1.644 32.059 30.300 0.191 0.000 1.144 107 R HN 0.641 nan 8.270 nan 0.000 0.447 108 Y N 2.948 123.369 120.300 0.202 0.000 2.335 108 Y HA 0.411 4.952 4.550 -0.015 0.000 0.339 108 Y C -0.572 175.317 175.900 -0.017 0.000 0.987 108 Y CA -0.636 57.463 58.100 -0.002 0.000 1.140 108 Y CB 0.914 39.380 38.460 0.010 0.000 1.173 108 Y HN 0.406 nan 8.280 nan 0.000 0.486 109 R N 4.095 124.180 120.500 -0.691 0.000 2.740 109 R HA 0.392 4.722 4.340 -0.017 0.000 0.282 109 R C -1.801 174.082 176.300 -0.694 0.000 0.969 109 R CA -1.024 54.720 56.100 -0.593 0.000 0.918 109 R CB 1.700 31.834 30.300 -0.277 0.000 1.175 109 R HN 0.664 nan 8.270 nan 0.000 0.464 110 D N 1.895 122.056 120.400 -0.398 0.000 2.300 110 D HA -0.034 4.596 4.640 -0.017 0.000 0.218 110 D C 0.190 176.482 176.300 -0.013 0.000 1.326 110 D CA -0.296 53.606 54.000 -0.163 0.000 0.942 110 D CB 1.727 42.480 40.800 -0.078 0.000 1.495 110 D HN 0.238 nan 8.370 nan 0.000 0.545 111 V N 4.189 123.978 119.914 -0.207 0.000 2.453 111 V HA -0.189 3.920 4.120 -0.017 0.000 0.252 111 V C 1.972 177.888 176.094 -0.298 0.000 1.068 111 V CA 2.185 64.180 62.300 -0.508 0.000 1.070 111 V CB -0.094 31.401 31.823 -0.546 0.000 0.664 111 V HN 0.407 nan 8.190 nan 0.000 0.461 112 R N 0.204 120.610 120.500 -0.155 0.000 2.280 112 R HA 0.174 4.503 4.340 -0.017 0.000 0.195 112 R C 1.267 177.533 176.300 -0.058 0.000 0.935 112 R CA 0.334 56.348 56.100 -0.145 0.000 1.033 112 R CB -0.282 29.924 30.300 -0.157 0.000 0.964 112 R HN 0.488 nan 8.270 nan 0.000 0.489 113 K N -0.773 119.610 120.400 -0.029 0.000 3.148 113 K HA -0.225 4.084 4.320 -0.017 0.000 0.267 113 K C -0.540 176.147 176.600 0.146 0.000 0.996 113 K CA 0.520 56.718 56.287 -0.150 0.000 0.737 113 K CB -1.102 31.065 32.500 -0.556 0.000 1.308 113 K HN 0.225 nan 8.250 nan 0.000 0.470 114 F N -1.048 118.926 119.950 0.040 0.000 2.746 114 F HA 0.264 4.782 4.527 -0.016 0.000 0.313 114 F C 1.488 177.369 175.800 0.136 0.000 1.095 114 F CA 0.397 58.440 58.000 0.072 0.000 1.224 114 F CB 0.658 39.686 39.000 0.046 0.000 1.060 114 F HN 0.156 nan 8.300 nan 0.000 0.584 115 G N 0.246 109.235 108.800 0.315 0.000 2.616 115 G HA2 0.432 4.381 3.960 -0.017 0.000 0.268 115 G HA3 0.432 4.381 3.960 -0.017 0.000 0.268 115 G C -0.522 174.447 174.900 0.115 0.000 1.213 115 G CA 0.292 45.549 45.100 0.263 0.000 0.926 115 G HN 0.212 nan 8.290 nan 0.000 0.523 116 T N -2.374 112.245 114.554 0.108 0.000 2.903 116 T HA 0.717 5.056 4.350 -0.017 0.000 0.299 116 T C -0.467 174.307 174.700 0.124 0.000 1.093 116 T CA -0.841 61.310 62.100 0.085 0.000 1.002 116 T CB 1.867 70.846 68.868 0.187 0.000 1.127 116 T HN 0.418 nan 8.240 nan 0.000 0.488 117 M N 2.015 121.628 119.600 0.022 0.000 2.326 117 M HA 0.460 4.930 4.480 -0.017 0.000 0.292 117 M C -1.575 174.768 176.300 0.071 0.000 1.081 117 M CA -0.584 54.803 55.300 0.145 0.000 0.919 117 M CB 2.360 35.017 32.600 0.095 0.000 1.634 117 M HN 0.800 nan 8.290 nan 0.000 0.451 118 H N 0.553 119.772 119.070 0.248 0.000 2.679 118 H HA 0.709 5.257 4.556 -0.013 0.000 0.360 118 H C -1.249 174.173 175.328 0.156 0.000 1.105 118 H CA -0.604 55.550 56.048 0.177 0.000 1.196 118 H CB 2.130 31.997 29.762 0.175 0.000 1.636 118 H HN 0.348 nan 8.280 nan 0.000 0.531 119 V N 4.049 124.038 119.914 0.125 0.000 2.540 119 V HA 0.425 4.535 4.120 -0.017 0.000 0.302 119 V C -1.098 174.886 176.094 -0.183 0.000 1.035 119 V CA -0.684 61.620 62.300 0.008 0.000 0.873 119 V CB 0.793 32.539 31.823 -0.128 0.000 0.992 119 V HN 0.683 nan 8.190 nan 0.000 0.428 120 Y N 1.290 121.672 120.300 0.135 0.000 2.609 120 Y HA 0.730 5.276 4.550 -0.006 0.000 0.342 120 Y C 0.540 176.465 175.900 0.042 0.000 1.058 120 Y CA -0.970 57.182 58.100 0.086 0.000 1.055 120 Y CB 1.604 40.060 38.460 -0.007 0.000 1.292 120 Y HN 0.722 nan 8.280 nan 0.000 0.476 121 A N 1.536 124.481 122.820 0.207 0.000 2.565 121 A HA 0.054 4.363 4.320 -0.017 0.000 0.237 121 A C 1.159 178.800 177.584 0.096 0.000 1.053 121 A CA -0.029 52.075 52.037 0.112 0.000 0.755 121 A CB 0.140 19.189 19.000 0.082 0.000 0.980 121 A HN 0.958 nan 8.150 nan 0.000 0.506 122 K N 1.050 121.487 120.400 0.061 0.000 2.089 122 K HA -0.206 4.103 4.320 -0.017 0.000 0.210 122 K C 1.785 178.395 176.600 0.016 0.000 1.048 122 K CA 1.860 58.172 56.287 0.043 0.000 0.926 122 K CB -0.036 32.480 32.500 0.027 0.000 0.714 122 K HN 0.940 nan 8.250 nan 0.000 0.448 123 E N 0.972 121.176 120.200 0.008 0.000 2.338 123 E HA -0.193 4.147 4.350 -0.017 0.000 0.197 123 E C 1.172 177.748 176.600 -0.040 0.000 1.007 123 E CA 1.183 57.575 56.400 -0.013 0.000 0.849 123 E CB -0.011 29.684 29.700 -0.008 0.000 0.774 123 E HN 0.428 nan 8.360 nan 0.000 0.506 124 E N 0.408 120.582 120.200 -0.043 0.000 2.276 124 E HA 0.109 4.449 4.350 -0.017 0.000 0.193 124 E C 1.998 178.453 176.600 -0.241 0.000 0.983 124 E CA 0.518 56.844 56.400 -0.124 0.000 0.861 124 E CB 0.141 29.787 29.700 -0.091 0.000 0.817 124 E HN 0.361 nan 8.360 nan 0.000 0.485 125 A N 1.858 124.588 122.820 -0.151 0.000 1.908 125 A HA -0.222 4.088 4.320 -0.017 0.000 0.218 125 A C 1.632 179.072 177.584 -0.240 0.000 1.181 125 A CA 1.706 53.630 52.037 -0.188 0.000 0.627 125 A CB -0.330 18.671 19.000 0.002 0.000 0.818 125 A HN 0.092 nan 8.150 nan 0.000 0.445 126 D N -0.594 119.708 120.400 -0.164 0.000 2.310 126 D HA -0.086 4.543 4.640 -0.017 0.000 0.212 126 D C 1.690 177.886 176.300 -0.175 0.000 0.965 126 D CA 1.166 55.077 54.000 -0.149 0.000 0.879 126 D CB -0.156 40.588 40.800 -0.093 0.000 0.921 126 D HN 0.780 nan 8.370 nan 0.000 0.510 127 R N -0.307 120.065 120.500 -0.213 0.000 2.468 127 R HA 0.272 4.602 4.340 -0.017 0.000 0.280 127 R C 0.390 176.531 176.300 -0.265 0.000 0.963 127 R CA -0.408 55.573 56.100 -0.198 0.000 1.083 127 R CB 0.733 30.945 30.300 -0.147 0.000 1.200 127 R HN -0.179 nan 8.270 nan 0.000 0.541 128 R N 1.068 121.328 120.500 -0.400 0.000 2.912 128 R HA 0.504 4.834 4.340 -0.017 0.000 0.262 128 R C -2.870 173.198 176.300 -0.387 0.000 1.057 128 R CA -2.678 53.128 56.100 -0.489 0.000 0.981 128 R CB 1.064 30.706 30.300 -1.098 0.000 1.201 128 R HN -0.076 nan 8.270 nan 0.000 0.484 129 P HA 0.137 nan 4.420 nan 0.000 0.272 129 P C -1.942 175.094 177.300 -0.440 0.000 1.223 129 P CA -1.059 61.887 63.100 -0.257 0.000 0.784 129 P CB 0.427 32.065 31.700 -0.104 0.000 0.923 130 P HA 0.153 nan 4.420 nan 0.000 0.262 130 P C 0.796 177.756 177.300 -0.566 0.000 1.304 130 P CA 0.426 63.221 63.100 -0.509 0.000 0.859 130 P CB 0.242 31.652 31.700 -0.485 0.000 1.310 131 L N -0.718 120.191 121.223 -0.524 0.000 2.307 131 L HA 0.183 4.513 4.340 -0.017 0.000 0.211 131 L C 1.367 178.104 176.870 -0.223 0.000 1.099 131 L CA -0.021 54.575 54.840 -0.407 0.000 0.816 131 L CB -0.751 41.113 42.059 -0.325 0.000 0.952 131 L HN -0.112 nan 8.230 nan 0.000 0.455 132 A N 0.719 123.411 122.820 -0.212 0.000 2.567 132 A HA 0.058 4.367 4.320 -0.017 0.000 0.240 132 A C 0.877 178.409 177.584 -0.086 0.000 1.053 132 A CA 0.162 52.115 52.037 -0.141 0.000 0.755 132 A CB 0.094 19.006 19.000 -0.147 0.000 0.978 132 A HN 0.495 nan 8.150 nan 0.000 0.507 133 E N -1.345 118.822 120.200 -0.054 0.000 4.155 133 E HA -0.200 4.140 4.350 -0.017 0.000 0.367 133 E C 0.029 176.632 176.600 0.004 0.000 0.631 133 E CA 1.085 57.473 56.400 -0.019 0.000 1.351 133 E CB -2.258 27.435 29.700 -0.012 0.000 1.759 133 E HN 0.739 nan 8.360 nan 0.000 0.401 134 L N 1.922 123.146 121.223 0.002 0.000 2.499 134 L HA 0.377 4.706 4.340 -0.017 0.000 0.273 134 L C 1.280 178.175 176.870 0.041 0.000 1.195 134 L CA 1.202 56.069 54.840 0.046 0.000 0.882 134 L CB 0.607 42.704 42.059 0.063 0.000 1.133 134 L HN 0.164 nan 8.230 nan 0.000 0.483 135 G N 5.308 114.137 108.800 0.049 0.000 2.653 135 G HA2 0.346 4.296 3.960 -0.017 0.000 0.265 135 G HA3 0.346 4.296 3.960 -0.017 0.000 0.265 135 G C -2.538 172.384 174.900 0.037 0.000 1.237 135 G CA -0.819 44.306 45.100 0.041 0.000 0.946 135 G HN 0.674 nan 8.290 nan 0.000 0.522 136 P HA 0.142 nan 4.420 nan 0.000 0.272 136 P C -0.355 176.952 177.300 0.012 0.000 1.223 136 P CA -0.345 62.794 63.100 0.067 0.000 0.784 136 P CB 0.878 32.673 31.700 0.157 0.000 0.923 137 E N 3.152 123.374 120.200 0.036 0.000 2.465 137 E HA -0.007 4.333 4.350 -0.017 0.000 0.260 137 E C -1.261 175.343 176.600 0.007 0.000 0.980 137 E CA -1.371 55.038 56.400 0.017 0.000 0.927 137 E CB -0.015 29.707 29.700 0.037 0.000 0.934 137 E HN 0.361 nan 8.360 nan 0.000 0.459 138 P HA -0.135 nan 4.420 nan 0.000 0.219 138 P C 0.989 178.372 177.300 0.137 0.000 1.146 138 P CA 1.097 64.133 63.100 -0.107 0.000 0.808 138 P CB 0.299 32.005 31.700 0.010 0.000 0.779 139 L N -0.571 120.705 121.223 0.089 0.000 2.611 139 L HA 0.117 4.446 4.340 -0.017 0.000 0.229 139 L C 1.232 178.166 176.870 0.105 0.000 1.137 139 L CA -0.137 54.757 54.840 0.090 0.000 0.901 139 L CB -0.335 41.747 42.059 0.038 0.000 1.098 139 L HN 0.002 nan 8.230 nan 0.000 0.456 140 S N -1.645 114.137 115.700 0.137 0.000 2.617 140 S HA 0.403 4.862 4.470 -0.017 0.000 0.283 140 S C -1.852 172.842 174.600 0.157 0.000 1.189 140 S CA -1.263 57.010 58.200 0.122 0.000 1.036 140 S CB 1.519 64.780 63.200 0.102 0.000 1.014 140 S HN -0.161 nan 8.310 nan 0.000 0.522 141 P HA 0.055 nan 4.420 nan 0.000 0.225 141 P C 1.313 178.663 177.300 0.083 0.000 1.148 141 P CA 1.196 64.348 63.100 0.086 0.000 0.779 141 P CB -0.195 31.534 31.700 0.047 0.000 0.780 142 A N -1.105 121.777 122.820 0.104 0.000 2.070 142 A HA -0.120 4.190 4.320 -0.017 0.000 0.220 142 A C 0.967 178.658 177.584 0.177 0.000 1.159 142 A CA 0.509 52.609 52.037 0.106 0.000 0.656 142 A CB -1.388 17.669 19.000 0.095 0.000 0.800 142 A HN 0.268 nan 8.150 nan 0.000 0.453 143 F N 1.892 121.880 119.950 0.064 0.000 2.350 143 F HA 0.445 4.959 4.527 -0.022 0.000 0.365 143 F C 0.433 176.326 175.800 0.155 0.000 1.122 143 F CA -0.232 57.826 58.000 0.097 0.000 1.139 143 F CB 0.591 39.653 39.000 0.104 0.000 1.220 143 F HN 0.152 nan 8.300 nan 0.000 0.499 144 S N 4.871 120.327 115.700 -0.407 0.000 2.671 144 S HA 0.570 5.030 4.470 -0.017 0.000 0.299 144 S C -2.404 171.721 174.600 -0.793 0.000 1.116 144 S CA -1.555 56.282 58.200 -0.604 0.000 0.912 144 S CB 2.011 65.024 63.200 -0.311 0.000 1.130 144 S HN 0.303 nan 8.310 nan 0.000 0.501 145 P HA -0.042 nan 4.420 nan 0.000 0.215 145 P C 1.589 178.711 177.300 -0.296 0.000 1.153 145 P CA 2.099 64.896 63.100 -0.506 0.000 0.853 145 P CB -0.220 31.246 31.700 -0.390 0.000 0.788 146 A N -0.676 121.995 122.820 -0.248 0.000 1.902 146 A HA -0.172 4.138 4.320 -0.017 0.000 0.217 146 A C 2.365 179.876 177.584 -0.122 0.000 1.181 146 A CA 1.876 53.822 52.037 -0.150 0.000 0.623 146 A CB -1.716 17.211 19.000 -0.121 0.000 0.818 146 A HN 0.039 nan 8.150 nan 0.000 0.443 147 V N -0.441 119.387 119.914 -0.143 0.000 2.343 147 V HA -0.218 3.891 4.120 -0.017 0.000 0.247 147 V C 2.488 178.552 176.094 -0.050 0.000 1.051 147 V CA 1.958 64.214 62.300 -0.073 0.000 1.036 147 V CB -0.695 31.105 31.823 -0.038 0.000 0.654 147 V HN 0.581 nan 8.190 nan 0.000 0.451 148 L N 0.729 121.875 121.223 -0.129 0.000 2.046 148 L HA -0.064 4.266 4.340 -0.017 0.000 0.208 148 L C 2.457 179.306 176.870 -0.034 0.000 1.077 148 L CA 2.339 57.147 54.840 -0.054 0.000 0.747 148 L CB -0.996 40.980 42.059 -0.138 0.000 0.896 148 L HN 0.233 nan 8.230 nan 0.000 0.432 149 A N -1.007 121.772 122.820 -0.068 0.000 1.902 149 A HA -0.250 4.060 4.320 -0.017 0.000 0.217 149 A C 2.311 179.879 177.584 -0.027 0.000 1.181 149 A CA 1.883 53.892 52.037 -0.046 0.000 0.623 149 A CB -1.011 17.952 19.000 -0.061 0.000 0.818 149 A HN 0.468 nan 8.150 nan 0.000 0.443 150 E N -0.235 119.948 120.200 -0.028 0.000 2.085 150 E HA -0.194 4.146 4.350 -0.017 0.000 0.194 150 E C 2.336 178.936 176.600 0.001 0.000 0.994 150 E CA 1.480 57.871 56.400 -0.014 0.000 0.801 150 E CB -0.441 29.250 29.700 -0.015 0.000 0.743 150 E HN 0.606 nan 8.360 nan 0.000 0.453 151 R N -0.237 120.270 120.500 0.012 0.000 2.090 151 R HA 0.193 4.523 4.340 -0.017 0.000 0.228 151 R C 2.584 178.896 176.300 0.020 0.000 1.110 151 R CA 1.261 57.376 56.100 0.024 0.000 0.973 151 R CB -1.277 29.052 30.300 0.047 0.000 0.869 151 R HN 0.456 nan 8.270 nan 0.000 0.440 152 A N 1.242 124.071 122.820 0.015 0.000 1.902 152 A HA -0.130 4.180 4.320 -0.017 0.000 0.217 152 A C 2.340 179.927 177.584 0.005 0.000 1.181 152 A CA 1.904 53.948 52.037 0.012 0.000 0.623 152 A CB -0.716 18.288 19.000 0.007 0.000 0.818 152 A HN 0.197 nan 8.150 nan 0.000 0.443 153 V N -2.772 117.142 119.914 -0.000 0.000 2.515 153 V HA 0.035 4.145 4.120 -0.017 0.000 0.250 153 V C 2.267 178.361 176.094 0.001 0.000 1.058 153 V CA 2.367 64.665 62.300 -0.002 0.000 1.064 153 V CB -1.481 30.338 31.823 -0.007 0.000 0.675 153 V HN 0.534 nan 8.190 nan 0.000 0.461 154 K N -0.249 120.153 120.400 0.004 0.000 2.417 154 K HA 0.346 4.656 4.320 -0.017 0.000 0.196 154 K C 0.936 177.541 176.600 0.008 0.000 1.023 154 K CA 0.811 57.102 56.287 0.005 0.000 1.122 154 K CB -0.248 32.256 32.500 0.006 0.000 0.850 154 K HN 0.606 nan 8.250 nan 0.000 0.521 155 T N -0.885 113.674 114.554 0.010 0.000 2.887 155 T HA 0.269 4.608 4.350 -0.017 0.000 0.288 155 T C 0.435 175.141 174.700 0.010 0.000 1.021 155 T CA -0.350 61.757 62.100 0.012 0.000 1.000 155 T CB 1.760 70.638 68.868 0.017 0.000 1.034 155 T HN 0.015 nan 8.240 nan 0.000 0.467 156 K N 2.065 122.471 120.400 0.010 0.000 2.404 156 K HA 0.256 4.566 4.320 -0.017 0.000 0.194 156 K C 1.014 177.620 176.600 0.010 0.000 1.023 156 K CA 0.092 56.384 56.287 0.008 0.000 1.094 156 K CB -0.121 32.383 32.500 0.008 0.000 0.841 156 K HN 0.585 nan 8.250 nan 0.000 0.523 157 R N 1.191 121.699 120.500 0.014 0.000 2.726 157 R HA 0.186 4.516 4.340 -0.017 0.000 0.272 157 R C 0.837 177.146 176.300 0.015 0.000 1.097 157 R CA 0.255 56.365 56.100 0.016 0.000 1.198 157 R CB 0.324 30.637 30.300 0.022 0.000 1.114 157 R HN 0.304 nan 8.270 nan 0.000 0.550 158 S N -0.396 115.313 115.700 0.016 0.000 2.600 158 S HA 0.004 4.463 4.470 -0.017 0.000 0.265 158 S C 1.171 175.784 174.600 0.021 0.000 1.325 158 S CA -0.730 57.477 58.200 0.013 0.000 1.002 158 S CB 1.423 64.629 63.200 0.010 0.000 0.921 158 S HN 0.448 nan 8.310 nan 0.000 0.554 159 V N 1.853 121.779 119.914 0.020 0.000 2.407 159 V HA -0.166 3.944 4.120 -0.017 0.000 0.248 159 V C 2.592 178.713 176.094 0.045 0.000 1.055 159 V CA 2.556 64.873 62.300 0.030 0.000 1.049 159 V CB -0.993 30.846 31.823 0.026 0.000 0.662 159 V HN 1.070 nan 8.190 nan 0.000 0.455 160 K N 0.034 120.464 120.400 0.050 0.000 2.026 160 K HA -0.130 4.180 4.320 -0.017 0.000 0.208 160 K C 2.155 178.798 176.600 0.072 0.000 1.048 160 K CA 1.749 58.081 56.287 0.075 0.000 0.929 160 K CB -0.575 31.973 32.500 0.080 0.000 0.713 160 K HN 0.533 nan 8.250 nan 0.000 0.439 161 A N 1.209 124.063 122.820 0.056 0.000 1.908 161 A HA -0.180 4.130 4.320 -0.017 0.000 0.218 161 A C 2.109 179.725 177.584 0.053 0.000 1.181 161 A CA 1.681 53.750 52.037 0.053 0.000 0.627 161 A CB -0.719 18.306 19.000 0.041 0.000 0.818 161 A HN 0.434 nan 8.150 nan 0.000 0.445 162 L N -0.375 120.876 121.223 0.047 0.000 2.046 162 L HA -0.073 4.257 4.340 -0.017 0.000 0.208 162 L C 2.214 179.112 176.870 0.046 0.000 1.077 162 L CA 1.627 56.494 54.840 0.045 0.000 0.747 162 L CB -0.283 41.801 42.059 0.042 0.000 0.896 162 L HN 0.403 nan 8.230 nan 0.000 0.432 163 L N -1.195 120.055 121.223 0.045 0.000 2.291 163 L HA -0.143 4.187 4.340 -0.017 0.000 0.214 163 L C 2.196 179.105 176.870 0.064 0.000 1.120 163 L CA 0.682 55.533 54.840 0.019 0.000 0.799 163 L CB -0.388 41.678 42.059 0.013 0.000 0.925 163 L HN 0.309 nan 8.230 nan 0.000 0.446 164 L N -0.816 120.461 121.223 0.091 0.000 2.492 164 L HA 0.001 4.331 4.340 -0.017 0.000 0.223 164 L C 0.696 177.617 176.870 0.085 0.000 1.132 164 L CA -0.003 54.902 54.840 0.107 0.000 0.850 164 L CB -0.173 41.948 42.059 0.103 0.000 0.966 164 L HN 0.143 nan 8.230 nan 0.000 0.454 165 D N 0.071 120.510 120.400 0.066 0.000 2.339 165 D HA -0.007 4.622 4.640 -0.017 0.000 0.256 165 D C 1.277 177.612 176.300 0.058 0.000 1.214 165 D CA -0.272 53.763 54.000 0.058 0.000 0.877 165 D CB 1.339 42.169 40.800 0.050 0.000 1.111 165 D HN 0.274 nan 8.370 nan 0.000 0.478 166 C N 1.792 121.134 119.300 0.071 0.000 2.422 166 C HA -0.080 4.369 4.460 -0.017 0.000 0.286 166 C C 2.130 177.161 174.990 0.068 0.000 1.412 166 C CA 0.862 59.930 59.018 0.084 0.000 1.786 166 C CB -1.808 26.005 27.740 0.122 0.000 1.835 166 C HN 0.710 nan 8.230 nan 0.000 0.533 167 T N -1.838 112.749 114.554 0.055 0.000 3.088 167 T HA 0.084 4.423 4.350 -0.017 0.000 0.259 167 T C 1.453 176.181 174.700 0.047 0.000 1.122 167 T CA 1.153 63.281 62.100 0.047 0.000 1.095 167 T CB -0.330 68.561 68.868 0.039 0.000 0.930 167 T HN 0.415 nan 8.240 nan 0.000 0.508 168 V N 0.409 120.349 119.914 0.044 0.000 2.426 168 V HA 0.334 4.444 4.120 -0.017 0.000 0.242 168 V C 0.982 177.090 176.094 0.023 0.000 1.036 168 V CA 0.641 62.977 62.300 0.061 0.000 1.044 168 V CB 0.563 32.423 31.823 0.063 0.000 0.688 168 V HN 0.484 nan 8.190 nan 0.000 0.462 169 V N -0.649 119.216 119.914 -0.083 0.000 2.891 169 V HA 0.803 4.912 4.120 -0.017 0.000 0.304 169 V C -0.907 175.123 176.094 -0.106 0.000 1.171 169 V CA -0.516 61.619 62.300 -0.275 0.000 0.943 169 V CB 1.753 33.105 31.823 -0.783 0.000 1.037 169 V HN 0.287 nan 8.190 nan 0.000 0.427 170 A N 4.387 127.166 122.820 -0.069 0.000 2.396 170 A HA 0.603 4.913 4.320 -0.017 0.000 0.279 170 A C 1.316 178.939 177.584 0.064 0.000 1.165 170 A CA 0.544 52.604 52.037 0.038 0.000 0.824 170 A CB -0.152 18.886 19.000 0.063 0.000 1.100 170 A HN 2.651 nan 8.150 nan 0.000 0.516 171 G N 1.483 110.338 108.800 0.091 0.000 2.221 171 G HA2 -0.255 3.694 3.960 -0.017 0.000 0.265 171 G HA3 -0.255 3.694 3.960 -0.017 0.000 0.265 171 G C -0.105 174.847 174.900 0.087 0.000 1.041 171 G CA 0.340 45.481 45.100 0.069 0.000 0.807 171 G HN 0.844 nan 8.290 nan 0.000 0.502 172 F N 2.083 122.020 119.950 -0.022 0.000 2.438 172 F HA 0.526 5.042 4.527 -0.019 0.000 0.360 172 F C 1.254 177.093 175.800 0.065 0.000 1.118 172 F CA 0.465 58.471 58.000 0.010 0.000 1.164 172 F CB 0.504 39.481 39.000 -0.039 0.000 1.131 172 F HN 0.236 nan 8.300 nan 0.000 0.527 173 G N 3.784 112.599 108.800 0.026 0.000 2.580 173 G HA2 -0.030 3.919 3.960 -0.017 0.000 0.278 173 G HA3 -0.030 3.919 3.960 -0.017 0.000 0.278 173 G C 0.775 175.678 174.900 0.005 0.000 1.212 173 G CA -0.501 44.609 45.100 0.017 0.000 0.939 173 G HN 0.641 nan 8.290 nan 0.000 0.513 174 N N -0.485 118.200 118.700 -0.025 0.000 2.094 174 N HA -0.180 4.550 4.740 -0.017 0.000 0.191 174 N C 2.159 177.560 175.510 -0.182 0.000 1.023 174 N CA 1.637 54.688 53.050 0.002 0.000 0.857 174 N CB -0.222 38.306 38.487 0.068 0.000 1.013 174 N HN 0.533 nan 8.380 nan 0.000 0.426 175 I N -0.824 119.387 120.570 -0.598 0.000 2.179 175 I HA -0.305 3.855 4.170 -0.017 0.000 0.242 175 I C 1.362 177.142 176.117 -0.562 0.000 1.088 175 I CA 1.399 62.083 61.300 -1.027 0.000 1.357 175 I CB -0.199 37.017 38.000 -1.306 0.000 1.051 175 I HN 0.207 nan 8.210 nan 0.000 0.409 176 Y N -0.220 119.924 120.300 -0.260 0.000 2.314 176 Y HA -0.155 4.385 4.550 -0.017 0.000 0.293 176 Y C 2.455 178.455 175.900 0.166 0.000 1.129 176 Y CA 1.008 58.977 58.100 -0.219 0.000 1.201 176 Y CB -0.395 37.600 38.460 -0.775 0.000 0.999 176 Y HN 0.022 nan 8.280 nan 0.000 0.541 177 V N 0.251 120.391 119.914 0.376 0.000 2.255 177 V HA -0.314 3.796 4.120 -0.017 0.000 0.247 177 V C 1.705 177.992 176.094 0.322 0.000 1.051 177 V CA 2.225 64.784 62.300 0.432 0.000 1.018 177 V CB -0.512 31.503 31.823 0.320 0.000 0.641 177 V HN 0.358 nan 8.190 nan 0.000 0.445 178 D N -0.524 120.040 120.400 0.274 0.000 2.117 178 D HA -0.130 4.500 4.640 -0.017 0.000 0.197 178 D C 2.324 178.822 176.300 0.330 0.000 0.987 178 D CA 0.995 55.187 54.000 0.320 0.000 0.829 178 D CB -0.225 40.829 40.800 0.423 0.000 0.961 178 D HN 0.399 nan 8.370 nan 0.000 0.460 179 E N 0.362 120.733 120.200 0.284 0.000 2.077 179 E HA -0.069 4.271 4.350 -0.017 0.000 0.193 179 E C 2.220 179.055 176.600 0.391 0.000 0.989 179 E CA 0.622 57.226 56.400 0.339 0.000 0.800 179 E CB -0.266 29.600 29.700 0.278 0.000 0.746 179 E HN 0.144 nan 8.360 nan 0.000 0.452 180 S N 1.144 117.066 115.700 0.370 0.000 2.368 180 S HA -0.057 4.402 4.470 -0.017 0.000 0.224 180 S C 2.197 176.938 174.600 0.235 0.000 1.029 180 S CA 0.632 59.024 58.200 0.320 0.000 0.988 180 S CB -0.200 63.234 63.200 0.389 0.000 0.838 180 S HN 0.160 nan 8.310 nan 0.000 0.462 181 L N 0.121 121.491 121.223 0.246 0.000 2.046 181 L HA -0.102 4.228 4.340 -0.017 0.000 0.208 181 L C 2.253 179.226 176.870 0.173 0.000 1.077 181 L CA 1.364 56.313 54.840 0.182 0.000 0.747 181 L CB -0.521 41.650 42.059 0.187 0.000 0.896 181 L HN 0.278 nan 8.230 nan 0.000 0.432 182 F N 1.070 121.097 119.950 0.127 0.000 2.069 182 F HA -0.244 4.272 4.527 -0.018 0.000 0.298 182 F C 2.675 178.479 175.800 0.007 0.000 1.113 182 F CA 1.602 59.653 58.000 0.085 0.000 1.214 182 F CB -0.223 38.844 39.000 0.112 0.000 0.978 182 F HN -0.157 nan 8.300 nan 0.000 0.474 183 R N 0.063 120.550 120.500 -0.022 0.000 2.120 183 R HA -0.088 4.241 4.340 -0.017 0.000 0.234 183 R C 2.269 178.467 176.300 -0.170 0.000 1.123 183 R CA 1.111 57.110 56.100 -0.167 0.000 0.975 183 R CB -0.672 29.667 30.300 0.065 0.000 0.866 183 R HN 0.415 nan 8.270 nan 0.000 0.446 184 A N -0.084 122.689 122.820 -0.077 0.000 2.123 184 A HA 0.190 4.500 4.320 -0.017 0.000 0.214 184 A C 1.420 178.947 177.584 -0.095 0.000 1.152 184 A CA 0.749 52.752 52.037 -0.056 0.000 0.728 184 A CB -0.063 18.941 19.000 0.008 0.000 0.814 184 A HN 0.413 nan 8.150 nan 0.000 0.464 185 G N -0.801 107.906 108.800 -0.155 0.000 2.182 185 G HA2 -0.209 3.740 3.960 -0.017 0.000 0.248 185 G HA3 -0.209 3.740 3.960 -0.017 0.000 0.248 185 G C -0.094 174.772 174.900 -0.056 0.000 1.042 185 G CA 0.404 45.416 45.100 -0.146 0.000 0.775 185 G HN 0.493 nan 8.290 nan 0.000 0.501 186 I N 0.294 120.853 120.570 -0.018 0.000 2.406 186 I HA 0.401 4.560 4.170 -0.017 0.000 0.290 186 I C 0.840 176.969 176.117 0.021 0.000 0.999 186 I CA -1.085 60.216 61.300 0.003 0.000 1.124 186 I CB 1.641 39.648 38.000 0.011 0.000 1.289 186 I HN -0.051 nan 8.210 nan 0.000 0.441 187 L N 8.043 129.260 121.223 -0.009 0.000 2.453 187 L HA 0.119 4.449 4.340 -0.017 0.000 0.272 187 L C -1.327 175.511 176.870 -0.054 0.000 1.182 187 L CA -1.166 53.638 54.840 -0.059 0.000 0.858 187 L CB 0.598 42.587 42.059 -0.115 0.000 1.120 187 L HN 0.398 nan 8.230 nan 0.000 0.474 188 P HA -0.115 nan 4.420 nan 0.000 0.218 188 P C 1.220 178.498 177.300 -0.036 0.000 1.148 188 P CA 0.944 64.036 63.100 -0.013 0.000 0.822 188 P CB 0.225 31.933 31.700 0.013 0.000 0.784 189 G N -0.973 107.771 108.800 -0.095 0.000 2.920 189 G HA2 -0.072 3.878 3.960 -0.017 0.000 0.208 189 G HA3 -0.072 3.878 3.960 -0.017 0.000 0.208 189 G C 0.686 175.558 174.900 -0.046 0.000 1.159 189 G CA -0.211 44.848 45.100 -0.069 0.000 0.784 189 G HN 0.128 nan 8.290 nan 0.000 0.535 190 R N 1.006 121.480 120.500 -0.043 0.000 2.583 190 R HA 0.064 4.393 4.340 -0.017 0.000 0.274 190 R C -2.493 173.800 176.300 -0.012 0.000 0.998 190 R CA -1.149 54.936 56.100 -0.026 0.000 1.081 190 R CB 0.024 30.312 30.300 -0.019 0.000 0.940 190 R HN 0.077 nan 8.270 nan 0.000 0.413 191 P HA -0.022 nan 4.420 nan 0.000 0.267 191 P C 0.199 177.500 177.300 0.001 0.000 1.205 191 P CA 0.281 63.379 63.100 -0.002 0.000 0.765 191 P CB 0.605 32.303 31.700 -0.003 0.000 0.828 192 A N 4.556 127.380 122.820 0.007 0.000 1.948 192 A HA -0.212 4.098 4.320 -0.017 0.000 0.220 192 A C 2.055 179.642 177.584 0.004 0.000 1.177 192 A CA 2.201 54.243 52.037 0.010 0.000 0.636 192 A CB -1.510 17.500 19.000 0.016 0.000 0.815 192 A HN 0.548 nan 8.150 nan 0.000 0.449 193 A N -0.057 122.764 122.820 0.003 0.000 2.168 193 A HA 0.079 4.389 4.320 -0.017 0.000 0.215 193 A C 2.241 179.822 177.584 -0.003 0.000 1.152 193 A CA 1.684 53.721 52.037 -0.001 0.000 0.716 193 A CB -0.656 18.344 19.000 0.000 0.000 0.794 193 A HN 0.988 nan 8.150 nan 0.000 0.465 194 S N -1.075 114.622 115.700 -0.004 0.000 2.528 194 S HA 0.219 4.678 4.470 -0.017 0.000 0.219 194 S C 0.323 174.919 174.600 -0.007 0.000 0.985 194 S CA -0.270 57.926 58.200 -0.006 0.000 0.914 194 S CB -0.473 62.723 63.200 -0.007 0.000 0.776 194 S HN 0.141 nan 8.310 nan 0.000 0.526 195 L N 4.006 125.225 121.223 -0.006 0.000 2.410 195 L HA 0.318 4.647 4.340 -0.017 0.000 0.273 195 L C 0.917 177.780 176.870 -0.012 0.000 1.152 195 L CA 0.120 54.956 54.840 -0.008 0.000 0.855 195 L CB 0.587 42.643 42.059 -0.005 0.000 1.129 195 L HN 0.406 nan 8.230 nan 0.000 0.463 196 S N 1.560 117.252 115.700 -0.013 0.000 2.589 196 S HA 0.129 4.588 4.470 -0.017 0.000 0.265 196 S C 1.371 175.959 174.600 -0.020 0.000 1.342 196 S CA -0.170 58.020 58.200 -0.016 0.000 1.005 196 S CB 0.718 63.908 63.200 -0.015 0.000 0.909 196 S HN 0.584 nan 8.310 nan 0.000 0.555 197 S N 1.058 116.744 115.700 -0.024 0.000 2.374 197 S HA -0.191 4.269 4.470 -0.017 0.000 0.227 197 S C 1.821 176.403 174.600 -0.030 0.000 1.037 197 S CA 1.727 59.908 58.200 -0.031 0.000 1.024 197 S CB -0.584 62.597 63.200 -0.032 0.000 0.861 197 S HN 0.827 nan 8.310 nan 0.000 0.456 198 K N 1.013 121.398 120.400 -0.024 0.000 2.032 198 K HA -0.173 4.136 4.320 -0.017 0.000 0.209 198 K C 2.050 178.639 176.600 -0.017 0.000 1.048 198 K CA 1.646 57.921 56.287 -0.021 0.000 0.927 198 K CB -0.150 32.339 32.500 -0.018 0.000 0.712 198 K HN 0.396 nan 8.250 nan 0.000 0.441 199 E N 0.333 120.523 120.200 -0.016 0.000 2.077 199 E HA -0.164 4.176 4.350 -0.017 0.000 0.193 199 E C 2.072 178.668 176.600 -0.006 0.000 0.989 199 E CA 0.972 57.365 56.400 -0.011 0.000 0.800 199 E CB 0.015 29.708 29.700 -0.011 0.000 0.746 199 E HN 0.308 nan 8.360 nan 0.000 0.452 200 I N 1.093 121.654 120.570 -0.014 0.000 2.179 200 I HA -0.239 3.921 4.170 -0.017 0.000 0.242 200 I C 2.461 178.570 176.117 -0.012 0.000 1.088 200 I CA 1.368 62.658 61.300 -0.017 0.000 1.357 200 I CB -0.767 37.209 38.000 -0.039 0.000 1.051 200 I HN 0.132 nan 8.210 nan 0.000 0.409 201 E N 1.215 121.400 120.200 -0.024 0.000 2.058 201 E HA -0.275 4.064 4.350 -0.017 0.000 0.194 201 E C 2.277 178.897 176.600 0.033 0.000 0.997 201 E CA 1.533 57.924 56.400 -0.015 0.000 0.801 201 E CB -0.129 29.553 29.700 -0.030 0.000 0.746 201 E HN 0.152 nan 8.360 nan 0.000 0.450 202 R N -0.058 120.452 120.500 0.017 0.000 2.081 202 R HA -0.100 4.230 4.340 -0.017 0.000 0.235 202 R C 2.203 178.524 176.300 0.035 0.000 1.131 202 R CA 1.331 57.443 56.100 0.020 0.000 0.960 202 R CB -0.836 29.463 30.300 -0.002 0.000 0.856 202 R HN 0.352 nan 8.270 nan 0.000 0.436 203 L N 0.296 121.542 121.223 0.038 0.000 2.017 203 L HA -0.166 4.164 4.340 -0.017 0.000 0.208 203 L C 2.352 179.260 176.870 0.064 0.000 1.073 203 L CA 2.254 57.123 54.840 0.048 0.000 0.745 203 L CB -1.029 41.055 42.059 0.041 0.000 0.894 203 L HN 0.436 nan 8.230 nan 0.000 0.432 204 H N -0.128 118.922 119.070 -0.033 0.000 2.319 204 H HA -0.249 4.296 4.556 -0.019 0.000 0.299 204 H C 2.104 177.441 175.328 0.015 0.000 1.092 204 H CA 2.214 58.228 56.048 -0.056 0.000 1.302 204 H CB 0.035 29.677 29.762 -0.200 0.000 1.373 204 H HN 0.622 nan 8.280 nan 0.000 0.497 205 E N -0.087 120.159 120.200 0.077 0.000 2.070 205 E HA -0.183 4.156 4.350 -0.017 0.000 0.197 205 E C 2.064 178.671 176.600 0.012 0.000 1.004 205 E CA 1.510 57.937 56.400 0.045 0.000 0.805 205 E CB 0.171 29.911 29.700 0.068 0.000 0.744 205 E HN 0.490 nan 8.360 nan 0.000 0.451 206 E N -0.091 120.132 120.200 0.039 0.000 2.158 206 E HA -0.120 4.219 4.350 -0.017 0.000 0.191 206 E C 2.091 178.767 176.600 0.128 0.000 0.982 206 E CA 0.731 57.178 56.400 0.078 0.000 0.823 206 E CB -0.166 29.583 29.700 0.083 0.000 0.766 206 E HN 0.456 nan 8.360 nan 0.000 0.468 207 M N 0.178 119.843 119.600 0.109 0.000 2.086 207 M HA -0.145 4.325 4.480 -0.017 0.000 0.261 207 M C 2.377 178.804 176.300 0.212 0.000 1.067 207 M CA 1.165 56.600 55.300 0.225 0.000 1.116 207 M CB -0.259 32.329 32.600 -0.020 0.000 1.348 207 M HN -0.063 nan 8.290 nan 0.000 0.407 208 V N 0.311 120.238 119.914 0.022 0.000 2.343 208 V HA -0.255 3.855 4.120 -0.017 0.000 0.247 208 V C 2.597 178.710 176.094 0.032 0.000 1.051 208 V CA 2.010 64.313 62.300 0.006 0.000 1.036 208 V CB -1.249 30.514 31.823 -0.101 0.000 0.654 208 V HN 0.523 nan 8.190 nan 0.000 0.451 209 A N -0.227 122.618 122.820 0.042 0.000 1.877 209 A HA -0.209 4.100 4.320 -0.017 0.000 0.216 209 A C 2.409 180.028 177.584 0.057 0.000 1.186 209 A CA 2.474 54.541 52.037 0.051 0.000 0.620 209 A CB -0.987 18.051 19.000 0.065 0.000 0.822 209 A HN 0.501 nan 8.150 nan 0.000 0.443 210 T N -0.132 114.479 114.554 0.094 0.000 2.674 210 T HA -0.131 4.208 4.350 -0.017 0.000 0.265 210 T C 1.846 176.485 174.700 -0.102 0.000 1.039 210 T CA 1.671 63.826 62.100 0.091 0.000 1.150 210 T CB -0.308 68.688 68.868 0.212 0.000 0.864 210 T HN 0.339 nan 8.240 nan 0.000 0.427 211 I N 1.050 121.506 120.570 -0.191 0.000 2.353 211 I HA 0.070 4.229 4.170 -0.017 0.000 0.248 211 I C 2.485 178.460 176.117 -0.237 0.000 1.119 211 I CA 0.929 61.963 61.300 -0.442 0.000 1.417 211 I CB -0.537 37.212 38.000 -0.419 0.000 1.078 211 I HN 0.279 nan 8.210 nan 0.000 0.421 212 G N -0.448 108.292 108.800 -0.099 0.000 2.418 212 G HA2 -0.237 3.712 3.960 -0.017 0.000 0.217 212 G HA3 -0.237 3.712 3.960 -0.017 0.000 0.217 212 G C 1.541 176.413 174.900 -0.046 0.000 1.158 212 G CA 0.759 45.827 45.100 -0.054 0.000 0.771 212 G HN 0.430 nan 8.290 nan 0.000 0.545 213 E N 0.431 120.612 120.200 -0.031 0.000 2.085 213 E HA -0.057 4.283 4.350 -0.017 0.000 0.194 213 E C 2.880 179.465 176.600 -0.026 0.000 0.994 213 E CA 0.887 57.282 56.400 -0.009 0.000 0.801 213 E CB -0.165 29.550 29.700 0.026 0.000 0.743 213 E HN 0.423 nan 8.360 nan 0.000 0.453 214 A N 0.635 123.415 122.820 -0.068 0.000 1.929 214 A HA -0.100 4.210 4.320 -0.017 0.000 0.216 214 A C 2.433 179.976 177.584 -0.069 0.000 1.176 214 A CA 0.879 52.879 52.037 -0.062 0.000 0.628 214 A CB -0.374 18.550 19.000 -0.126 0.000 0.816 214 A HN 0.114 nan 8.150 nan 0.000 0.444 215 V N -0.245 119.610 119.914 -0.099 0.000 2.427 215 V HA -0.128 3.982 4.120 -0.017 0.000 0.248 215 V C 2.185 178.255 176.094 -0.039 0.000 1.051 215 V CA 1.771 64.028 62.300 -0.071 0.000 1.048 215 V CB -1.542 30.234 31.823 -0.078 0.000 0.666 215 V HN 0.724 nan 8.190 nan 0.000 0.456 239 L N 0.242 121.311 121.223 -0.255 0.000 2.365 239 L HA 0.488 4.817 4.340 -0.017 0.000 0.273 239 L C 0.665 177.333 176.870 -0.337 0.000 1.000 239 L CA -1.085 53.619 54.840 -0.227 0.000 0.819 239 L CB 1.994 43.982 42.059 -0.119 0.000 1.284 239 L HN 0.434 nan 8.230 nan 0.000 0.418 240 Y N 1.205 121.415 120.300 -0.150 0.000 2.389 240 Y HA -0.035 4.505 4.550 -0.018 0.000 0.292 240 Y C 1.778 177.409 175.900 -0.449 0.000 1.117 240 Y CA 0.972 58.854 58.100 -0.363 0.000 1.195 240 Y CB 0.529 38.592 38.460 -0.661 0.000 1.076 240 Y HN 0.496 nan 8.280 nan 0.000 0.548 241 V N -5.259 114.559 119.914 -0.161 0.000 3.305 241 V HA 0.198 4.308 4.120 -0.017 0.000 0.247 241 V C -0.122 175.894 176.094 -0.131 0.000 1.426 241 V CA -0.369 61.849 62.300 -0.135 0.000 1.162 241 V CB -0.737 31.047 31.823 -0.065 0.000 0.961 241 V HN 0.033 nan 8.190 nan 0.000 0.449 242 Y N 3.629 123.775 120.300 -0.256 0.000 2.569 242 Y HA 0.511 5.051 4.550 -0.016 0.000 0.332 242 Y C 1.430 177.003 175.900 -0.544 0.000 1.120 242 Y CA 1.288 59.073 58.100 -0.524 0.000 1.416 242 Y CB 0.527 38.774 38.460 -0.354 0.000 1.210 242 Y HN 0.628 nan 8.280 nan 0.000 0.528 243 G N 4.945 112.949 108.800 -1.327 0.000 2.162 243 G HA2 -0.334 3.616 3.960 -0.017 0.000 0.260 243 G HA3 -0.334 3.616 3.960 -0.017 0.000 0.260 243 G C 0.996 175.727 174.900 -0.282 0.000 0.976 243 G CA 0.428 45.153 45.100 -0.625 0.000 0.655 243 G HN 0.679 nan 8.290 nan 0.000 0.533 244 R N 0.551 120.909 120.500 -0.235 0.000 2.466 244 R HA 0.117 4.447 4.340 -0.017 0.000 0.279 244 R C 1.089 177.341 176.300 -0.079 0.000 0.976 244 R CA 0.129 56.151 56.100 -0.130 0.000 1.081 244 R CB 0.209 30.431 30.300 -0.129 0.000 1.215 244 R HN 0.721 nan 8.270 nan 0.000 0.546 245 Q N 0.583 120.361 119.800 -0.035 0.000 2.310 245 Q HA -0.039 4.291 4.340 -0.017 0.000 0.315 245 Q C 0.745 176.710 176.000 -0.057 0.000 1.081 245 Q CA 1.424 57.203 55.803 -0.041 0.000 0.981 245 Q CB 0.437 29.159 28.738 -0.027 0.000 1.184 245 Q HN 0.363 nan 8.270 nan 0.000 0.389 246 G N 2.844 111.604 108.800 -0.066 0.000 2.245 246 G HA2 -0.262 3.687 3.960 -0.017 0.000 0.264 246 G HA3 -0.262 3.687 3.960 -0.017 0.000 0.264 246 G C -0.080 174.793 174.900 -0.046 0.000 0.985 246 G CA 0.318 45.386 45.100 -0.053 0.000 0.625 246 G HN 0.713 nan 8.290 nan 0.000 0.536 247 N N 1.534 120.203 118.700 -0.051 0.000 2.495 247 N HA 0.544 5.273 4.740 -0.017 0.000 0.280 247 N C -2.836 172.651 175.510 -0.039 0.000 1.168 247 N CA -1.637 51.386 53.050 -0.044 0.000 0.978 247 N CB 0.942 39.398 38.487 -0.051 0.000 1.191 247 N HN 0.052 nan 8.380 nan 0.000 0.497 248 P HA 0.019 nan 4.420 nan 0.000 0.268 248 P C 0.186 177.482 177.300 -0.005 0.000 1.204 248 P CA -0.385 62.709 63.100 -0.009 0.000 0.768 248 P CB 0.303 32.004 31.700 0.002 0.000 0.842 249 C N 4.879 124.186 119.300 0.011 0.000 2.563 249 C HA -0.026 4.424 4.460 -0.017 0.000 0.411 249 C C 1.860 176.896 174.990 0.077 0.000 1.386 249 C CA 0.285 59.325 59.018 0.036 0.000 1.703 249 C CB -1.105 26.697 27.740 0.104 0.000 2.596 249 C HN 0.610 nan 8.230 nan 0.000 0.605 250 K N 3.029 123.496 120.400 0.111 0.000 2.439 250 K HA -0.009 4.301 4.320 -0.017 0.000 0.197 250 K C 1.941 178.663 176.600 0.202 0.000 1.041 250 K CA 0.963 57.347 56.287 0.161 0.000 0.970 250 K CB 0.093 32.724 32.500 0.219 0.000 0.773 250 K HN 0.641 nan 8.250 nan 0.000 0.479 251 R N -0.474 120.166 120.500 0.233 0.000 2.195 251 R HA 0.065 4.395 4.340 -0.017 0.000 0.197 251 R C 2.058 178.434 176.300 0.126 0.000 0.990 251 R CA 1.035 57.250 56.100 0.192 0.000 1.048 251 R CB 0.378 30.813 30.300 0.224 0.000 0.997 251 R HN 0.351 nan 8.270 nan 0.000 0.502 252 C N -3.576 115.799 119.300 0.125 0.000 4.027 252 C HA 0.510 4.960 4.460 -0.017 0.000 0.351 252 C C 1.429 176.459 174.990 0.066 0.000 1.634 252 C CA 0.267 59.336 59.018 0.084 0.000 1.897 252 C CB 0.664 28.454 27.740 0.083 0.000 2.949 252 C HN 0.554 nan 8.230 nan 0.000 0.684 253 G N 1.444 110.284 108.800 0.067 0.000 2.205 253 G HA2 -0.215 3.735 3.960 -0.017 0.000 0.261 253 G HA3 -0.215 3.735 3.960 -0.017 0.000 0.261 253 G C 0.086 175.006 174.900 0.033 0.000 0.980 253 G CA 0.638 45.763 45.100 0.043 0.000 0.632 253 G HN 0.719 nan 8.290 nan 0.000 0.533 254 T N 3.528 118.107 114.554 0.042 0.000 2.916 254 T HA 0.435 4.775 4.350 -0.017 0.000 0.303 254 T C -2.032 172.674 174.700 0.009 0.000 1.025 254 T CA -0.154 61.964 62.100 0.030 0.000 1.142 254 T CB 1.264 70.159 68.868 0.045 0.000 0.947 254 T HN 0.118 nan 8.240 nan 0.000 0.544 255 P HA 0.085 nan 4.420 nan 0.000 0.264 255 P C -0.043 177.216 177.300 -0.068 0.000 1.193 255 P CA -0.387 62.691 63.100 -0.036 0.000 0.763 255 P CB 0.231 31.908 31.700 -0.037 0.000 0.810 256 I N 3.258 123.778 120.570 -0.084 0.000 2.692 256 I HA 0.050 4.210 4.170 -0.017 0.000 0.284 256 I C 1.163 177.154 176.117 -0.210 0.000 1.159 256 I CA 0.378 61.595 61.300 -0.138 0.000 1.423 256 I CB -0.416 37.519 38.000 -0.108 0.000 1.380 256 I HN 0.412 nan 8.210 nan 0.000 0.580 257 E N 4.748 124.697 120.200 -0.418 0.000 2.235 257 E HA 0.476 4.815 4.350 -0.017 0.000 0.265 257 E C -0.623 175.703 176.600 -0.457 0.000 0.940 257 E CA -0.986 55.130 56.400 -0.474 0.000 0.819 257 E CB 2.646 31.977 29.700 -0.614 0.000 1.206 257 E HN 0.345 nan 8.360 nan 0.000 0.409 258 K N 1.282 121.529 120.400 -0.255 0.000 2.397 258 K HA 0.413 4.723 4.320 -0.017 0.000 0.253 258 K C -1.077 175.479 176.600 -0.073 0.000 0.932 258 K CA -0.283 55.870 56.287 -0.224 0.000 0.795 258 K CB 1.565 33.897 32.500 -0.281 0.000 1.159 258 K HN 0.691 nan 8.250 nan 0.000 0.424 259 T N -1.508 113.048 114.554 0.002 0.000 2.716 259 T HA 0.485 4.825 4.350 -0.017 0.000 0.286 259 T C -0.820 173.876 174.700 -0.007 0.000 1.052 259 T CA -0.793 61.334 62.100 0.045 0.000 1.024 259 T CB 1.286 70.241 68.868 0.144 0.000 1.349 259 T HN 0.164 nan 8.240 nan 0.000 0.525 260 V N 1.205 121.124 119.914 0.008 0.000 2.370 260 V HA 0.679 4.788 4.120 -0.017 0.000 0.283 260 V C -0.670 175.435 176.094 0.018 0.000 1.023 260 V CA -0.559 61.746 62.300 0.008 0.000 0.857 260 V CB 1.151 32.979 31.823 0.008 0.000 0.985 260 V HN 0.810 nan 8.190 nan 0.000 0.443 261 V N 3.588 123.518 119.914 0.027 0.000 2.686 261 V HA 0.707 4.817 4.120 -0.017 0.000 0.306 261 V C 0.504 176.623 176.094 0.042 0.000 1.065 261 V CA -0.126 62.190 62.300 0.027 0.000 0.894 261 V CB 1.513 33.348 31.823 0.020 0.000 1.004 261 V HN 1.266 nan 8.190 nan 0.000 0.424 262 A N 3.632 126.474 122.820 0.036 0.000 2.832 262 A HA 0.033 4.342 4.320 -0.017 0.000 0.280 262 A C 1.718 179.332 177.584 0.050 0.000 1.464 262 A CA 1.434 53.497 52.037 0.044 0.000 0.804 262 A CB -1.589 17.443 19.000 0.054 0.000 1.020 262 A HN 2.786 nan 8.150 nan 0.000 0.563 263 G N -2.584 106.242 108.800 0.043 0.000 2.155 263 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.257 263 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.257 263 G C 0.063 174.995 174.900 0.054 0.000 0.983 263 G CA 0.923 46.049 45.100 0.044 0.000 0.676 263 G HN 1.289 nan 8.290 nan 0.000 0.528 264 R N -0.161 120.376 120.500 0.061 0.000 2.750 264 R HA 0.598 4.928 4.340 -0.017 0.000 0.281 264 R C 0.631 176.968 176.300 0.062 0.000 0.972 264 R CA -0.341 55.807 56.100 0.081 0.000 0.912 264 R CB 1.190 31.560 30.300 0.116 0.000 1.187 264 R HN 0.475 nan 8.270 nan 0.000 0.464 265 G N 0.992 109.827 108.800 0.059 0.000 2.305 265 G HA2 0.167 4.117 3.960 -0.017 0.000 0.243 265 G HA3 0.167 4.117 3.960 -0.017 0.000 0.243 265 G C -0.599 174.272 174.900 -0.047 0.000 1.288 265 G CA 0.446 45.526 45.100 -0.033 0.000 0.901 265 G HN 0.358 nan 8.290 nan 0.000 0.516 266 T N 2.369 116.781 114.554 -0.238 0.000 2.937 266 T HA 0.421 4.761 4.350 -0.017 0.000 0.297 266 T C -0.974 173.633 174.700 -0.154 0.000 0.991 266 T CA -0.485 61.589 62.100 -0.043 0.000 0.990 266 T CB 1.210 70.125 68.868 0.078 0.000 0.991 266 T HN 0.633 nan 8.240 nan 0.000 0.440 267 H N 2.218 121.407 119.070 0.198 0.000 2.489 267 H HA 0.671 5.217 4.556 -0.018 0.000 0.343 267 H C -0.785 174.690 175.328 0.244 0.000 1.086 267 H CA -0.665 55.445 56.048 0.103 0.000 1.198 267 H CB 1.200 30.949 29.762 -0.022 0.000 1.490 267 H HN 0.775 nan 8.280 nan 0.000 0.504 268 Y N -1.036 119.356 120.300 0.154 0.000 2.641 268 Y HA 0.417 4.957 4.550 -0.017 0.000 0.333 268 Y C -1.348 174.645 175.900 0.155 0.000 1.174 268 Y CA -1.549 56.656 58.100 0.176 0.000 1.057 268 Y CB 0.496 39.045 38.460 0.149 0.000 1.322 268 Y HN 0.802 nan 8.280 nan 0.000 0.457 269 C N 5.683 125.188 119.300 0.342 0.000 2.265 269 C HA 0.485 4.934 4.460 -0.017 0.000 0.332 269 C C -1.120 174.064 174.990 0.323 0.000 1.248 269 C CA -1.961 57.205 59.018 0.247 0.000 1.727 269 C CB 0.385 28.364 27.740 0.397 0.000 2.348 269 C HN 0.747 nan 8.230 nan 0.000 0.519 270 P HA -0.081 nan 4.420 nan 0.000 0.233 270 P C 1.324 178.728 177.300 0.174 0.000 1.167 270 P CA 0.981 64.261 63.100 0.299 0.000 0.770 270 P CB 0.009 31.843 31.700 0.224 0.000 0.837 271 R N -0.280 120.301 120.500 0.135 0.000 2.066 271 R HA 0.017 4.347 4.340 -0.017 0.000 0.224 271 R C 1.801 178.147 176.300 0.076 0.000 1.122 271 R CA 1.344 57.499 56.100 0.091 0.000 0.974 271 R CB -0.634 29.711 30.300 0.075 0.000 0.871 271 R HN 0.068 nan 8.270 nan 0.000 0.435 272 C N 0.796 120.152 119.300 0.093 0.000 2.485 272 C HA 0.160 4.610 4.460 -0.017 0.000 0.277 272 C C 0.667 175.644 174.990 -0.021 0.000 1.376 272 C CA -0.098 58.928 59.018 0.013 0.000 1.759 272 C CB -0.478 27.245 27.740 -0.028 0.000 1.970 272 C HN 0.492 nan 8.230 nan 0.000 0.509 273 Q N 0.898 120.736 119.800 0.063 0.000 2.241 273 Q HA 0.497 4.827 4.340 -0.017 0.000 0.254 273 Q C -0.045 175.978 176.000 0.038 0.000 0.917 273 Q CA 0.017 55.850 55.803 0.049 0.000 0.919 273 Q CB 1.194 30.014 28.738 0.136 0.000 1.237 273 Q HN 0.393 nan 8.270 nan 0.000 0.434 274 R N 0.000 120.503 120.500 0.004 0.000 2.786 274 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 274 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 274 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535