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 1gc2_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPGFATRAIH HGYDPQDHGG ALVPPVYQTA TFTFPTVXXX XXXXXXXXXX DATA SEQUENCE XXXXXXSNPT LNLLEARMAS LEGGEAGLAL ASGMGAITST LWTLLRPGDE DATA SEQUENCE VLLGNTLYGC TFAFLHHGIG EFGVKLRHVD MADLQALEAA MTPATRVIYF DATA SEQUENCE ESPANPNMHM ADIAGVAKIA RKHGATVVVD NTYCTPYLQR PLELGADLVV DATA SEQUENCE HSATXYLSGH GDITAGIVVG SQALVDRIRL QGLKDMTGAV LSPHDAALLM DATA SEQUENCE RGIKTLNLRM DRHCANAQVL AEFLARQPQV ELIHYPGLAS FPQYTLARQQ DATA SEQUENCE MSQPGGMIAF ELKGGIGAGR RFMNALQLFS RAVSLGDAES LAQHPASMTH DATA SEQUENCE SSYTPEERAH YGISEGLVRL SVGLEDIDDL LADVQQALKA SA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.896 176.870 0.043 0.000 1.165 7 L CA 0.000 54.861 54.840 0.035 0.000 0.813 7 L CB 0.000 42.080 42.059 0.034 0.000 0.961 8 P HA 0.364 nan 4.420 nan 0.000 0.269 8 P C 0.221 177.563 177.300 0.070 0.000 1.215 8 P CA -0.038 63.095 63.100 0.055 0.000 0.780 8 P CB 0.567 32.302 31.700 0.058 0.000 0.898 9 G N 0.317 109.170 108.800 0.088 0.000 2.699 9 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.246 9 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.246 9 G C 0.495 175.493 174.900 0.162 0.000 1.219 9 G CA -0.578 44.600 45.100 0.131 0.000 0.866 9 G HN 0.520 nan 8.290 nan 0.000 0.572 10 F N 1.702 121.698 119.950 0.076 0.000 2.065 10 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 10 F C 2.769 178.608 175.800 0.065 0.000 1.112 10 F CA 2.600 60.651 58.000 0.085 0.000 1.212 10 F CB -0.131 38.962 39.000 0.155 0.000 0.975 10 F HN 0.415 nan 8.300 nan 0.000 0.476 11 A N -0.612 122.431 122.820 0.371 0.000 1.908 11 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 11 A C 2.145 179.797 177.584 0.113 0.000 1.181 11 A CA 2.381 54.547 52.037 0.214 0.000 0.627 11 A CB -1.454 17.640 19.000 0.158 0.000 0.818 11 A HN 0.472 nan 8.150 nan 0.000 0.445 12 T N -0.370 114.262 114.554 0.130 0.000 2.708 12 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 12 T C 2.064 176.858 174.700 0.157 0.000 1.037 12 T CA 1.624 63.826 62.100 0.171 0.000 1.146 12 T CB -0.240 68.715 68.868 0.144 0.000 0.865 12 T HN 0.526 nan 8.240 nan 0.000 0.435 13 R N 0.929 121.463 120.500 0.057 0.000 2.092 13 R HA 0.094 4.433 4.340 -0.000 0.000 0.231 13 R C 2.774 179.048 176.300 -0.043 0.000 1.119 13 R CA 1.127 57.241 56.100 0.023 0.000 0.970 13 R CB -0.430 29.806 30.300 -0.107 0.000 0.864 13 R HN 0.349 nan 8.270 nan 0.000 0.440 14 A N 0.619 123.349 122.820 -0.149 0.000 2.070 14 A HA -0.103 4.216 4.320 -0.000 0.000 0.220 14 A C 1.930 179.462 177.584 -0.087 0.000 1.159 14 A CA 1.182 53.130 52.037 -0.148 0.000 0.656 14 A CB -0.271 18.658 19.000 -0.118 0.000 0.800 14 A HN 0.217 nan 8.150 nan 0.000 0.453 15 I N -2.842 117.676 120.570 -0.088 0.000 3.172 15 I HA 0.037 4.207 4.170 -0.000 0.000 0.278 15 I C 2.017 177.950 176.117 -0.307 0.000 1.174 15 I CA 0.479 61.648 61.300 -0.219 0.000 1.445 15 I CB -0.063 37.754 38.000 -0.305 0.000 1.175 15 I HN 0.324 nan 8.210 nan 0.000 0.447 16 H N -1.553 117.545 119.070 0.046 0.000 2.788 16 H HA 0.147 4.703 4.556 -0.000 0.000 0.262 16 H C 0.296 175.670 175.328 0.076 0.000 0.968 16 H CA -0.147 55.943 56.048 0.071 0.000 1.218 16 H CB -0.047 29.747 29.762 0.052 0.000 1.443 16 H HN 0.207 nan 8.280 nan 0.000 0.478 17 H N 0.928 120.060 119.070 0.105 0.000 3.195 17 H HA 0.071 4.627 4.556 -0.000 0.000 0.302 17 H C 1.325 176.692 175.328 0.064 0.000 0.950 17 H CA 1.678 57.759 56.048 0.055 0.000 1.398 17 H CB -0.005 29.750 29.762 -0.010 0.000 1.377 17 H HN 0.694 nan 8.280 nan 0.000 0.572 18 G N 3.170 111.665 108.800 -0.509 0.000 2.179 18 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 18 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 18 G C -0.391 174.513 174.900 0.006 0.000 0.977 18 G CA 0.427 45.369 45.100 -0.263 0.000 0.641 18 G HN 0.770 nan 8.290 nan 0.000 0.533 19 Y N 0.907 121.152 120.300 -0.091 0.000 2.406 19 Y HA 0.605 5.155 4.550 -0.000 0.000 0.340 19 Y C -1.477 174.425 175.900 0.003 0.000 0.975 19 Y CA -1.536 56.540 58.100 -0.040 0.000 1.056 19 Y CB 2.256 40.689 38.460 -0.044 0.000 1.210 19 Y HN 0.069 nan 8.280 nan 0.000 0.448 20 D N 7.756 127.752 120.400 -0.672 0.000 2.549 20 D HA 0.389 5.029 4.640 -0.000 0.000 0.251 20 D C -2.337 173.525 176.300 -0.730 0.000 1.153 20 D CA -2.546 51.155 54.000 -0.497 0.000 0.861 20 D CB 2.696 43.353 40.800 -0.239 0.000 1.207 20 D HN 0.268 nan 8.370 nan 0.000 0.543 21 P HA -0.181 nan 4.420 nan 0.000 0.217 21 P C 0.965 178.194 177.300 -0.119 0.000 1.148 21 P CA 1.346 64.291 63.100 -0.258 0.000 0.834 21 P CB 0.259 31.944 31.700 -0.025 0.000 0.783 22 Q N -1.091 118.639 119.800 -0.116 0.000 2.439 22 Q HA -0.131 4.209 4.340 -0.000 0.000 0.211 22 Q C 0.780 176.752 176.000 -0.046 0.000 0.978 22 Q CA 0.827 56.594 55.803 -0.059 0.000 0.897 22 Q CB -0.359 28.345 28.738 -0.058 0.000 0.956 22 Q HN 0.425 nan 8.270 nan 0.000 0.483 23 D N -0.959 119.408 120.400 -0.055 0.000 2.349 23 D HA 0.012 4.652 4.640 -0.000 0.000 0.214 23 D C -0.004 176.317 176.300 0.035 0.000 1.063 23 D CA 0.547 54.548 54.000 0.001 0.000 0.847 23 D CB 0.397 41.215 40.800 0.029 0.000 0.933 23 D HN 0.245 nan 8.370 nan 0.000 0.513 24 H N -0.909 118.163 119.070 0.003 0.000 2.716 24 H HA 0.361 4.917 4.556 -0.000 0.000 0.230 24 H C 0.957 176.329 175.328 0.073 0.000 1.401 24 H CA -0.111 55.995 56.048 0.097 0.000 1.168 24 H CB 0.660 30.564 29.762 0.236 0.000 1.935 24 H HN 0.020 nan 8.280 nan 0.000 0.538 25 G N 0.146 108.994 108.800 0.081 0.000 2.203 25 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.263 25 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.263 25 G C 1.284 176.222 174.900 0.064 0.000 1.012 25 G CA 0.697 45.831 45.100 0.057 0.000 0.749 25 G HN 1.287 nan 8.290 nan 0.000 0.512 26 G N -1.692 107.150 108.800 0.070 0.000 2.179 26 G HA2 0.165 4.125 3.960 -0.000 0.000 0.260 26 G HA3 0.165 4.125 3.960 -0.000 0.000 0.260 26 G C 0.856 175.813 174.900 0.095 0.000 0.977 26 G CA 1.115 46.251 45.100 0.059 0.000 0.641 26 G HN 2.332 nan 8.290 nan 0.000 0.533 27 A N 0.137 123.046 122.820 0.148 0.000 2.545 27 A HA 0.595 4.915 4.320 -0.000 0.000 0.253 27 A C 1.588 179.301 177.584 0.216 0.000 1.074 27 A CA 0.715 52.850 52.037 0.163 0.000 0.760 27 A CB 0.119 19.230 19.000 0.185 0.000 1.005 27 A HN 0.787 nan 8.150 nan 0.000 0.506 28 L N 2.936 124.243 121.223 0.141 0.000 2.046 28 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 28 L C 0.431 177.386 176.870 0.142 0.000 1.077 28 L CA 0.943 55.873 54.840 0.151 0.000 0.747 28 L CB -0.159 41.948 42.059 0.079 0.000 0.896 28 L HN 0.521 nan 8.230 nan 0.000 0.432 29 V N 0.934 120.869 119.914 0.034 0.000 2.398 29 V HA 0.265 4.385 4.120 -0.000 0.000 0.286 29 V C -2.045 173.935 176.094 -0.190 0.000 1.026 29 V CA -1.721 60.513 62.300 -0.109 0.000 0.868 29 V CB 1.196 32.961 31.823 -0.097 0.000 0.982 29 V HN 0.044 nan 8.190 nan 0.000 0.443 30 P HA 0.148 nan 4.420 nan 0.000 0.265 30 P C -2.460 174.716 177.300 -0.208 0.000 1.193 30 P CA -0.820 61.954 63.100 -0.544 0.000 0.765 30 P CB -0.108 31.009 31.700 -0.971 0.000 0.823 31 P HA 0.027 nan 4.420 nan 0.000 0.269 31 P C -0.375 176.887 177.300 -0.064 0.000 1.209 31 P CA 0.037 63.096 63.100 -0.069 0.000 0.776 31 P CB 0.475 32.139 31.700 -0.060 0.000 0.876 32 V N 3.747 123.610 119.914 -0.085 0.000 2.432 32 V HA 0.029 4.149 4.120 -0.000 0.000 0.271 32 V C 0.129 176.193 176.094 -0.050 0.000 1.046 32 V CA -0.173 62.120 62.300 -0.013 0.000 0.945 32 V CB -0.558 31.255 31.823 -0.016 0.000 0.992 32 V HN 0.382 nan 8.190 nan 0.000 0.471 33 Y N 3.334 123.658 120.300 0.040 0.000 2.667 33 Y HA 0.262 4.812 4.550 -0.000 0.000 0.340 33 Y C 1.020 176.939 175.900 0.032 0.000 1.303 33 Y CA -0.215 57.921 58.100 0.061 0.000 1.769 33 Y CB 0.046 38.608 38.460 0.171 0.000 1.804 33 Y HN 0.631 nan 8.280 nan 0.000 0.451 34 Q N 2.069 121.899 119.800 0.050 0.000 2.837 34 Q HA 0.169 4.508 4.340 -0.000 0.000 0.235 34 Q C -0.439 175.550 176.000 -0.019 0.000 1.348 34 Q CA 0.038 55.863 55.803 0.036 0.000 0.990 34 Q CB 0.115 28.865 28.738 0.021 0.000 1.570 34 Q HN 0.424 nan 8.270 nan 0.000 0.575 35 T N 0.039 114.577 114.554 -0.028 0.000 2.952 35 T HA 0.653 5.003 4.350 -0.000 0.000 0.305 35 T C 0.241 174.885 174.700 -0.094 0.000 1.064 35 T CA 0.053 62.072 62.100 -0.136 0.000 1.008 35 T CB 1.246 69.912 68.868 -0.338 0.000 1.078 35 T HN 0.358 nan 8.240 nan 0.000 0.459 36 A N 3.328 126.107 122.820 -0.069 0.000 2.021 36 A HA 0.373 4.693 4.320 -0.000 0.000 0.216 36 A C 0.967 178.567 177.584 0.026 0.000 1.163 36 A CA 0.824 52.864 52.037 0.004 0.000 0.676 36 A CB -0.142 18.862 19.000 0.006 0.000 0.818 36 A HN 0.783 nan 8.150 nan 0.000 0.453 37 T N -1.410 113.093 114.554 -0.085 0.000 2.906 37 T HA 0.659 5.009 4.350 -0.000 0.000 0.295 37 T C -1.147 173.399 174.700 -0.256 0.000 1.075 37 T CA -0.369 61.719 62.100 -0.020 0.000 1.005 37 T CB 1.437 70.309 68.868 0.007 0.000 1.136 37 T HN 0.050 nan 8.240 nan 0.000 0.498 38 F N 1.210 121.101 119.950 -0.099 0.000 2.561 38 F HA 0.660 5.187 4.527 -0.000 0.000 0.321 38 F C 0.993 176.587 175.800 -0.343 0.000 1.065 38 F CA -0.845 57.046 58.000 -0.183 0.000 0.934 38 F CB 2.035 40.907 39.000 -0.213 0.000 1.215 38 F HN 0.708 nan 8.300 nan 0.000 0.471 39 T N -1.423 113.025 114.554 -0.177 0.000 2.937 39 T HA 0.778 5.128 4.350 -0.000 0.000 0.283 39 T C -0.933 173.492 174.700 -0.458 0.000 1.012 39 T CA -0.574 61.379 62.100 -0.246 0.000 0.997 39 T CB 1.116 69.961 68.868 -0.039 0.000 1.136 39 T HN 0.212 nan 8.240 nan 0.000 0.551 40 F N 0.217 120.208 119.950 0.067 0.000 2.532 40 F HA 0.519 5.045 4.527 -0.000 0.000 0.321 40 F C -1.467 174.355 175.800 0.038 0.000 1.089 40 F CA -2.308 55.723 58.000 0.051 0.000 0.926 40 F CB 0.961 39.984 39.000 0.039 0.000 1.168 40 F HN 0.406 nan 8.300 nan 0.000 0.459 41 P HA -0.023 nan 4.420 nan 0.000 0.216 41 P C 0.121 177.489 177.300 0.113 0.000 1.153 41 P CA 1.255 64.427 63.100 0.120 0.000 0.848 41 P CB 0.074 31.829 31.700 0.092 0.000 0.787 42 T N -4.683 109.946 114.554 0.125 0.000 2.864 42 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 42 T C -0.229 174.499 174.700 0.047 0.000 1.082 42 T CA -0.925 61.218 62.100 0.072 0.000 1.009 42 T CB 1.249 70.142 68.868 0.042 0.000 1.234 42 T HN -0.119 nan 8.240 nan 0.000 0.526 64 N N 1.971 120.525 118.700 -0.243 0.000 2.430 64 N HA 0.337 5.077 4.740 -0.000 0.000 0.265 64 N C -1.836 173.575 175.510 -0.165 0.000 1.100 64 N CA -1.764 51.212 53.050 -0.123 0.000 0.961 64 N CB 1.227 39.784 38.487 0.117 0.000 1.075 64 N HN 0.320 nan 8.380 nan 0.000 0.478 65 P HA -0.090 nan 4.420 nan 0.000 0.216 65 P C 1.037 178.250 177.300 -0.145 0.000 1.150 65 P CA 1.463 64.368 63.100 -0.325 0.000 0.843 65 P CB 0.305 31.563 31.700 -0.736 0.000 0.787 66 T N -0.293 114.240 114.554 -0.035 0.000 2.737 66 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 66 T C 1.662 176.361 174.700 -0.002 0.000 1.038 66 T CA 0.898 63.020 62.100 0.036 0.000 1.144 66 T CB -0.671 68.273 68.868 0.126 0.000 0.866 66 T HN -0.040 nan 8.240 nan 0.000 0.434 67 L N 1.794 123.021 121.223 0.006 0.000 2.093 67 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 67 L C 2.239 179.098 176.870 -0.018 0.000 1.085 67 L CA 1.504 56.343 54.840 -0.000 0.000 0.755 67 L CB -1.383 40.684 42.059 0.013 0.000 0.904 67 L HN 0.285 nan 8.230 nan 0.000 0.435 68 N N 0.076 118.752 118.700 -0.040 0.000 2.223 68 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 68 N C 1.838 177.338 175.510 -0.017 0.000 1.016 68 N CA 0.821 53.849 53.050 -0.038 0.000 0.863 68 N CB -0.241 38.207 38.487 -0.066 0.000 0.983 68 N HN 0.196 nan 8.380 nan 0.000 0.429 69 L N 0.920 122.128 121.223 -0.024 0.000 2.027 69 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 69 L C 2.069 178.938 176.870 -0.002 0.000 1.074 69 L CA 1.104 55.938 54.840 -0.010 0.000 0.745 69 L CB -0.922 41.110 42.059 -0.044 0.000 0.898 69 L HN 0.080 nan 8.230 nan 0.000 0.433 70 L N -0.226 120.985 121.223 -0.020 0.000 2.042 70 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 70 L C 2.291 179.158 176.870 -0.005 0.000 1.076 70 L CA 1.948 56.776 54.840 -0.019 0.000 0.749 70 L CB -0.813 41.233 42.059 -0.022 0.000 0.893 70 L HN 0.424 nan 8.230 nan 0.000 0.432 71 E N -0.174 120.028 120.200 0.002 0.000 2.051 71 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 71 E C 2.201 178.814 176.600 0.022 0.000 0.991 71 E CA 1.252 57.658 56.400 0.010 0.000 0.799 71 E CB -0.405 29.301 29.700 0.009 0.000 0.748 71 E HN 0.684 nan 8.360 nan 0.000 0.449 72 A N 1.235 124.082 122.820 0.045 0.000 1.933 72 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 72 A C 2.082 179.741 177.584 0.125 0.000 1.175 72 A CA 1.455 53.552 52.037 0.101 0.000 0.628 72 A CB -0.382 18.698 19.000 0.133 0.000 0.814 72 A HN 0.058 nan 8.150 nan 0.000 0.444 73 R N -1.440 119.121 120.500 0.102 0.000 2.075 73 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 73 R C 2.056 178.303 176.300 -0.089 0.000 1.126 73 R CA 1.501 57.625 56.100 0.040 0.000 0.963 73 R CB -0.215 30.101 30.300 0.027 0.000 0.858 73 R HN 0.370 nan 8.270 nan 0.000 0.435 74 M N -0.027 119.539 119.600 -0.057 0.000 2.175 74 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 74 M C 2.305 178.569 176.300 -0.060 0.000 1.063 74 M CA 1.474 56.733 55.300 -0.068 0.000 1.119 74 M CB -0.881 31.694 32.600 -0.041 0.000 1.377 74 M HN 0.267 nan 8.290 nan 0.000 0.415 75 A N -0.584 122.208 122.820 -0.047 0.000 1.877 75 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 75 A C 2.481 180.002 177.584 -0.106 0.000 1.186 75 A CA 2.319 54.331 52.037 -0.041 0.000 0.620 75 A CB -1.000 17.992 19.000 -0.014 0.000 0.822 75 A HN 0.491 nan 8.150 nan 0.000 0.443 76 S N -0.397 115.165 115.700 -0.230 0.000 2.356 76 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 76 S C 1.956 176.388 174.600 -0.280 0.000 1.032 76 S CA 1.543 59.508 58.200 -0.392 0.000 1.005 76 S CB -0.509 62.107 63.200 -0.973 0.000 0.867 76 S HN 0.480 nan 8.310 nan 0.000 0.449 77 L N 0.642 121.699 121.223 -0.278 0.000 2.093 77 L HA -0.000 4.339 4.340 -0.000 0.000 0.208 77 L C 2.690 179.555 176.870 -0.009 0.000 1.085 77 L CA 1.512 56.190 54.840 -0.271 0.000 0.755 77 L CB -0.487 41.364 42.059 -0.348 0.000 0.904 77 L HN 0.328 nan 8.230 nan 0.000 0.435 78 E N 0.337 120.542 120.200 0.008 0.000 2.435 78 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 78 E C 1.191 177.817 176.600 0.044 0.000 1.029 78 E CA 0.565 57.010 56.400 0.075 0.000 0.865 78 E CB 0.048 29.803 29.700 0.093 0.000 0.833 78 E HN 0.369 nan 8.360 nan 0.000 0.510 79 G N -0.547 108.254 108.800 0.001 0.000 2.182 79 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.248 79 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.248 79 G C 0.351 175.251 174.900 0.001 0.000 1.042 79 G CA 0.153 45.252 45.100 -0.002 0.000 0.775 79 G HN 0.572 nan 8.290 nan 0.000 0.501 80 G N -1.557 107.240 108.800 -0.005 0.000 2.537 80 G HA2 0.669 4.629 3.960 -0.000 0.000 0.323 80 G HA3 0.669 4.629 3.960 -0.000 0.000 0.323 80 G C 0.485 175.386 174.900 0.001 0.000 1.207 80 G CA 0.131 45.234 45.100 0.005 0.000 0.976 80 G HN 0.222 nan 8.290 nan 0.000 0.487 81 E N -0.540 119.666 120.200 0.010 0.000 2.112 81 E HA 0.247 4.596 4.350 -0.000 0.000 0.190 81 E C 1.009 177.620 176.600 0.017 0.000 0.979 81 E CA 1.039 57.447 56.400 0.013 0.000 0.814 81 E CB 0.247 29.956 29.700 0.015 0.000 0.762 81 E HN 0.513 nan 8.360 nan 0.000 0.460 82 A N 0.212 123.042 122.820 0.017 0.000 2.587 82 A HA 0.700 5.020 4.320 -0.000 0.000 0.293 82 A C -0.526 177.070 177.584 0.021 0.000 1.087 82 A CA -0.228 51.820 52.037 0.019 0.000 0.692 82 A CB 1.866 20.877 19.000 0.017 0.000 1.291 82 A HN 0.129 nan 8.150 nan 0.000 0.407 83 G N -0.887 107.925 108.800 0.021 0.000 2.605 83 G HA2 0.719 4.679 3.960 -0.000 0.000 0.296 83 G HA3 0.719 4.679 3.960 -0.000 0.000 0.296 83 G C -1.912 173.002 174.900 0.023 0.000 1.304 83 G CA -0.566 44.549 45.100 0.025 0.000 0.941 83 G HN 1.422 nan 8.290 nan 0.000 0.475 84 L N 0.410 121.650 121.223 0.029 0.000 2.464 84 L HA 0.824 5.164 4.340 -0.000 0.000 0.266 84 L C -0.228 176.660 176.870 0.030 0.000 0.965 84 L CA -0.672 54.183 54.840 0.025 0.000 0.833 84 L CB 1.821 43.896 42.059 0.027 0.000 1.296 84 L HN 0.907 nan 8.230 nan 0.000 0.405 85 A N 5.036 127.870 122.820 0.024 0.000 2.317 85 A HA 0.874 5.193 4.320 -0.000 0.000 0.327 85 A C -1.300 176.301 177.584 0.028 0.000 1.178 85 A CA -0.351 51.701 52.037 0.026 0.000 0.817 85 A CB 0.740 19.751 19.000 0.018 0.000 1.189 85 A HN 0.629 nan 8.150 nan 0.000 0.489 86 L N 0.866 122.108 121.223 0.032 0.000 2.303 86 L HA 0.654 4.994 4.340 -0.000 0.000 0.256 86 L C 1.508 178.397 176.870 0.032 0.000 1.034 86 L CA -0.046 54.812 54.840 0.030 0.000 0.832 86 L CB 1.435 43.511 42.059 0.028 0.000 1.403 86 L HN 0.748 nan 8.230 nan 0.000 0.419 87 A N 0.018 122.857 122.820 0.031 0.000 2.131 87 A HA 0.156 4.475 4.320 -0.000 0.000 0.220 87 A C 0.723 178.327 177.584 0.033 0.000 1.158 87 A CA 1.624 53.680 52.037 0.033 0.000 0.665 87 A CB -0.593 18.426 19.000 0.031 0.000 0.795 87 A HN 0.788 nan 8.150 nan 0.000 0.460 88 S N -5.256 110.463 115.700 0.030 0.000 2.615 88 S HA 0.487 4.957 4.470 -0.000 0.000 0.268 88 S C 0.881 175.497 174.600 0.026 0.000 1.146 88 S CA 0.089 58.307 58.200 0.030 0.000 0.818 88 S CB 0.664 63.885 63.200 0.034 0.000 1.111 88 S HN 0.817 nan 8.310 nan 0.000 0.465 89 G N 0.661 109.474 108.800 0.022 0.000 2.418 89 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.217 89 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.217 89 G C 1.145 176.049 174.900 0.006 0.000 1.158 89 G CA 1.113 46.222 45.100 0.015 0.000 0.771 89 G HN 0.540 nan 8.290 nan 0.000 0.545 90 M N 1.189 120.795 119.600 0.010 0.000 2.229 90 M HA 0.037 4.517 4.480 -0.000 0.000 0.264 90 M C 2.772 179.027 176.300 -0.075 0.000 1.063 90 M CA 1.042 56.332 55.300 -0.016 0.000 1.114 90 M CB -1.541 31.075 32.600 0.027 0.000 1.387 90 M HN 0.269 nan 8.290 nan 0.000 0.420 91 G N -0.272 108.511 108.800 -0.029 0.000 2.422 91 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.218 91 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.218 91 G C 1.652 176.536 174.900 -0.025 0.000 1.146 91 G CA 1.107 46.192 45.100 -0.024 0.000 0.769 91 G HN 0.537 nan 8.290 nan 0.000 0.547 92 A N 0.635 123.450 122.820 -0.008 0.000 1.898 92 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 92 A C 2.387 179.959 177.584 -0.019 0.000 1.181 92 A CA 1.102 53.144 52.037 0.007 0.000 0.620 92 A CB -0.290 18.733 19.000 0.038 0.000 0.819 92 A HN 0.362 nan 8.150 nan 0.000 0.442 93 I N 0.341 120.879 120.570 -0.054 0.000 2.202 93 I HA -0.232 3.937 4.170 -0.000 0.000 0.242 93 I C 2.895 178.866 176.117 -0.245 0.000 1.091 93 I CA 1.864 63.097 61.300 -0.111 0.000 1.368 93 I CB -0.604 37.337 38.000 -0.099 0.000 1.058 93 I HN 0.542 nan 8.210 nan 0.000 0.410 94 T N -2.299 112.014 114.554 -0.403 0.000 2.737 94 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 94 T C 2.026 176.677 174.700 -0.081 0.000 1.038 94 T CA 1.447 63.176 62.100 -0.618 0.000 1.144 94 T CB -0.576 67.890 68.868 -0.670 0.000 0.866 94 T HN 0.166 nan 8.240 nan 0.000 0.434 95 S N 1.364 117.076 115.700 0.021 0.000 2.370 95 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 95 S C 2.317 176.976 174.600 0.099 0.000 1.033 95 S CA 1.757 60.022 58.200 0.109 0.000 1.011 95 S CB -0.954 62.280 63.200 0.056 0.000 0.852 95 S HN 0.689 nan 8.310 nan 0.000 0.457 96 T N 2.731 117.307 114.554 0.037 0.000 2.701 96 T HA 0.075 4.425 4.350 -0.000 0.000 0.263 96 T C 1.783 176.505 174.700 0.035 0.000 1.040 96 T CA 0.975 63.095 62.100 0.035 0.000 1.147 96 T CB -0.397 68.483 68.868 0.019 0.000 0.865 96 T HN 0.249 nan 8.240 nan 0.000 0.426 97 L N -1.074 120.143 121.223 -0.010 0.000 2.093 97 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 97 L C 2.431 179.328 176.870 0.044 0.000 1.085 97 L CA 1.261 56.081 54.840 -0.033 0.000 0.755 97 L CB -0.544 41.469 42.059 -0.077 0.000 0.904 97 L HN 0.387 nan 8.230 nan 0.000 0.435 98 W N 0.191 121.542 121.300 0.086 0.000 2.392 98 W HA -0.172 4.488 4.660 -0.000 0.000 0.279 98 W C 2.572 179.094 176.519 0.005 0.000 1.225 98 W CA 0.935 58.307 57.345 0.045 0.000 1.233 98 W CB -0.259 29.213 29.460 0.019 0.000 1.122 98 W HN 0.049 nan 8.180 nan 0.000 0.561 99 T N 0.306 115.001 114.554 0.235 0.000 2.851 99 T HA -0.114 4.235 4.350 -0.000 0.000 0.262 99 T C 1.547 176.303 174.700 0.093 0.000 1.043 99 T CA 0.777 62.956 62.100 0.132 0.000 1.140 99 T CB -0.290 68.633 68.868 0.091 0.000 0.872 99 T HN -0.149 nan 8.240 nan 0.000 0.446 100 L N 0.050 121.317 121.223 0.074 0.000 2.446 100 L HA 0.376 4.716 4.340 -0.000 0.000 0.219 100 L C 0.454 177.346 176.870 0.037 0.000 1.116 100 L CA 0.841 55.708 54.840 0.045 0.000 0.844 100 L CB -0.675 41.401 42.059 0.029 0.000 0.970 100 L HN 0.204 nan 8.230 nan 0.000 0.457 101 L N -0.729 120.522 121.223 0.046 0.000 2.333 101 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 101 L C -0.036 176.877 176.870 0.071 0.000 1.010 101 L CA -0.716 54.141 54.840 0.029 0.000 0.818 101 L CB 1.752 43.791 42.059 -0.033 0.000 1.306 101 L HN -0.114 nan 8.230 nan 0.000 0.430 102 R N 0.903 121.436 120.500 0.054 0.000 2.764 102 R HA 0.463 4.803 4.340 -0.000 0.000 0.270 102 R C -2.752 173.584 176.300 0.060 0.000 1.014 102 R CA -2.440 53.704 56.100 0.074 0.000 0.904 102 R CB 1.651 31.986 30.300 0.060 0.000 1.236 102 R HN 0.195 nan 8.270 nan 0.000 0.466 103 P HA 0.032 nan 4.420 nan 0.000 0.263 103 P C 0.672 177.993 177.300 0.035 0.000 1.175 103 P CA 1.494 64.632 63.100 0.063 0.000 0.761 103 P CB 0.417 32.163 31.700 0.077 0.000 0.794 104 G N 2.320 111.132 108.800 0.019 0.000 2.345 104 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 104 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 104 G C 0.028 174.928 174.900 -0.001 0.000 1.058 104 G CA -0.233 44.872 45.100 0.009 0.000 0.632 104 G HN 0.516 nan 8.290 nan 0.000 0.508 105 D N 1.532 121.932 120.400 -0.000 0.000 2.419 105 D HA 0.469 5.109 4.640 -0.000 0.000 0.236 105 D C 0.477 176.756 176.300 -0.034 0.000 1.165 105 D CA 0.529 54.522 54.000 -0.011 0.000 0.882 105 D CB 0.926 41.721 40.800 -0.008 0.000 1.201 105 D HN 0.582 nan 8.370 nan 0.000 0.443 106 E N 0.038 120.214 120.200 -0.039 0.000 2.227 106 E HA 0.542 4.892 4.350 -0.000 0.000 0.268 106 E C -1.677 174.879 176.600 -0.074 0.000 0.907 106 E CA -0.903 55.460 56.400 -0.062 0.000 0.786 106 E CB 2.232 31.901 29.700 -0.051 0.000 1.191 106 E HN 0.140 nan 8.360 nan 0.000 0.411 107 V N 5.961 125.810 119.914 -0.110 0.000 2.525 107 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 107 V C -1.138 174.882 176.094 -0.122 0.000 1.034 107 V CA -0.599 61.636 62.300 -0.108 0.000 0.863 107 V CB 1.276 33.007 31.823 -0.154 0.000 0.999 107 V HN 0.654 nan 8.190 nan 0.000 0.423 108 L N 7.363 128.546 121.223 -0.067 0.000 2.305 108 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 108 L C -0.514 176.343 176.870 -0.021 0.000 1.085 108 L CA -0.281 54.520 54.840 -0.064 0.000 0.813 108 L CB 1.286 43.324 42.059 -0.035 0.000 1.157 108 L HN 0.496 nan 8.230 nan 0.000 0.436 109 L N 2.002 123.175 121.223 -0.083 0.000 2.354 109 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 109 L C 0.712 177.665 176.870 0.139 0.000 1.005 109 L CA -0.793 54.054 54.840 0.012 0.000 0.819 109 L CB 1.664 43.585 42.059 -0.230 0.000 1.311 109 L HN 0.592 nan 8.230 nan 0.000 0.423 110 G N 0.146 109.088 108.800 0.237 0.000 2.554 110 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.238 110 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.238 110 G C 0.596 175.652 174.900 0.260 0.000 1.259 110 G CA -0.333 44.885 45.100 0.197 0.000 0.843 110 G HN 0.766 nan 8.290 nan 0.000 0.582 111 N N -0.680 118.090 118.700 0.116 0.000 2.272 111 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 111 N C 1.243 176.717 175.510 -0.061 0.000 1.014 111 N CA 1.567 54.629 53.050 0.020 0.000 0.870 111 N CB -0.041 38.377 38.487 -0.115 0.000 0.975 111 N HN 0.718 nan 8.380 nan 0.000 0.433 112 T N -1.804 112.762 114.554 0.021 0.000 2.893 112 T HA 0.733 5.082 4.350 -0.000 0.000 0.293 112 T C -0.370 174.421 174.700 0.151 0.000 1.027 112 T CA -0.843 61.270 62.100 0.023 0.000 0.988 112 T CB 2.115 70.964 68.868 -0.032 0.000 1.043 112 T HN -0.117 nan 8.240 nan 0.000 0.461 113 L N 1.434 122.793 121.223 0.227 0.000 2.359 113 L HA 0.530 4.870 4.340 -0.000 0.000 0.256 113 L C -0.760 176.297 176.870 0.312 0.000 1.026 113 L CA -1.689 53.336 54.840 0.307 0.000 0.828 113 L CB 2.165 44.483 42.059 0.431 0.000 1.406 113 L HN 0.822 nan 8.230 nan 0.000 0.413 114 Y N 0.406 120.829 120.300 0.206 0.000 2.712 114 Y HA 0.032 4.581 4.550 -0.000 0.000 0.333 114 Y C 1.352 177.394 175.900 0.236 0.000 1.225 114 Y CA 0.839 59.052 58.100 0.189 0.000 1.499 114 Y CB 1.448 40.013 38.460 0.175 0.000 1.288 114 Y HN 0.740 nan 8.280 nan 0.000 0.575 115 G N 3.671 112.223 108.800 -0.413 0.000 2.649 115 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.220 115 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.220 115 G C 1.453 176.292 174.900 -0.102 0.000 1.189 115 G CA 1.403 46.335 45.100 -0.279 0.000 0.777 115 G HN 0.831 nan 8.290 nan 0.000 0.602 116 C N 0.248 119.373 119.300 -0.290 0.000 2.432 116 C HA 0.056 4.516 4.460 -0.000 0.000 0.280 116 C C 3.213 178.382 174.990 0.298 0.000 1.353 116 C CA 1.377 60.460 59.018 0.109 0.000 1.766 116 C CB -1.078 26.790 27.740 0.213 0.000 1.924 116 C HN 0.501 nan 8.230 nan 0.000 0.509 117 T N 0.846 115.631 114.554 0.386 0.000 2.777 117 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 117 T C 1.501 176.410 174.700 0.348 0.000 1.040 117 T CA 1.354 63.685 62.100 0.385 0.000 1.141 117 T CB -0.398 68.732 68.868 0.436 0.000 0.868 117 T HN 0.527 nan 8.240 nan 0.000 0.444 118 F N 2.426 122.510 119.950 0.222 0.000 2.095 118 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 118 F C 2.472 178.386 175.800 0.191 0.000 1.104 118 F CA 1.086 59.230 58.000 0.240 0.000 1.232 118 F CB -0.769 38.365 39.000 0.222 0.000 0.987 118 F HN 0.141 nan 8.300 nan 0.000 0.475 119 A N 0.091 123.217 122.820 0.512 0.000 1.908 119 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 119 A C 2.281 180.019 177.584 0.258 0.000 1.181 119 A CA 1.685 53.951 52.037 0.383 0.000 0.627 119 A CB -1.740 17.501 19.000 0.402 0.000 0.818 119 A HN 0.618 nan 8.150 nan 0.000 0.445 120 F N 0.384 120.390 119.950 0.093 0.000 2.095 120 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 120 F C 1.932 177.651 175.800 -0.134 0.000 1.104 120 F CA 1.809 59.803 58.000 -0.009 0.000 1.232 120 F CB -0.145 38.813 39.000 -0.071 0.000 0.987 120 F HN 0.171 nan 8.300 nan 0.000 0.475 121 L N -0.325 120.601 121.223 -0.494 0.000 1.988 121 L HA -0.248 4.091 4.340 -0.000 0.000 0.207 121 L C 2.675 179.149 176.870 -0.661 0.000 1.071 121 L CA 1.377 55.757 54.840 -0.768 0.000 0.744 121 L CB -1.096 40.565 42.059 -0.665 0.000 0.893 121 L HN 0.226 nan 8.230 nan 0.000 0.433 122 H N -1.241 117.540 119.070 -0.481 0.000 2.395 122 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 122 H C 1.531 176.719 175.328 -0.233 0.000 1.070 122 H CA 1.554 57.336 56.048 -0.443 0.000 1.356 122 H CB 0.086 29.442 29.762 -0.677 0.000 1.401 122 H HN 0.557 nan 8.280 nan 0.000 0.524 123 H N -1.120 118.012 119.070 0.104 0.000 2.652 123 H HA 0.193 4.749 4.556 -0.000 0.000 0.274 123 H C 1.632 177.042 175.328 0.137 0.000 1.021 123 H CA -0.034 56.092 56.048 0.130 0.000 1.187 123 H CB 1.064 30.937 29.762 0.185 0.000 1.505 123 H HN 0.249 nan 8.280 nan 0.000 0.530 124 G N 0.490 109.378 108.800 0.147 0.000 2.583 124 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.214 124 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.214 124 G C 1.125 176.130 174.900 0.176 0.000 2.072 124 G CA -0.194 45.039 45.100 0.223 0.000 0.745 124 G HN 0.249 nan 8.290 nan 0.000 0.762 125 I N 1.513 121.803 120.570 -0.466 0.000 2.423 125 I HA -0.048 4.122 4.170 -0.000 0.000 0.254 125 I C 2.472 178.499 176.117 -0.150 0.000 1.151 125 I CA 1.587 62.599 61.300 -0.479 0.000 1.421 125 I CB -0.129 37.112 38.000 -1.264 0.000 1.079 125 I HN 0.300 nan 8.210 nan 0.000 0.431 126 G N -0.154 108.488 108.800 -0.264 0.000 2.471 126 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 126 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 126 G C 1.348 176.220 174.900 -0.047 0.000 1.125 126 G CA 0.363 45.347 45.100 -0.193 0.000 0.775 126 G HN 0.510 nan 8.290 nan 0.000 0.548 127 E N -0.651 119.566 120.200 0.029 0.000 2.476 127 E HA 0.137 4.487 4.350 -0.000 0.000 0.191 127 E C 0.129 176.590 176.600 -0.231 0.000 1.064 127 E CA -0.229 56.129 56.400 -0.070 0.000 0.866 127 E CB 0.069 29.717 29.700 -0.085 0.000 0.952 127 E HN 0.503 nan 8.360 nan 0.000 0.492 128 F N -0.109 119.862 119.950 0.034 0.000 2.772 128 F HA 0.294 4.821 4.527 -0.000 0.000 0.302 128 F C 1.353 177.178 175.800 0.042 0.000 1.136 128 F CA -0.034 58.011 58.000 0.076 0.000 1.322 128 F CB 1.223 40.335 39.000 0.187 0.000 0.967 128 F HN 0.037 nan 8.300 nan 0.000 0.513 129 G N -0.006 108.851 108.800 0.096 0.000 2.175 129 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 129 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 129 G C -0.059 174.860 174.900 0.031 0.000 0.982 129 G CA -0.023 45.112 45.100 0.057 0.000 0.641 129 G HN 0.122 nan 8.290 nan 0.000 0.527 130 V N 1.633 121.555 119.914 0.014 0.000 2.461 130 V HA 0.427 4.547 4.120 -0.000 0.000 0.275 130 V C 0.854 176.889 176.094 -0.098 0.000 1.047 130 V CA -0.431 61.839 62.300 -0.050 0.000 0.955 130 V CB 1.650 33.411 31.823 -0.103 0.000 0.988 130 V HN 0.354 nan 8.190 nan 0.000 0.471 131 K N 5.000 125.345 120.400 -0.092 0.000 2.249 131 K HA 0.587 4.907 4.320 -0.000 0.000 0.280 131 K C -1.103 175.400 176.600 -0.162 0.000 1.033 131 K CA -0.425 55.799 56.287 -0.105 0.000 0.946 131 K CB 0.649 33.108 32.500 -0.069 0.000 1.005 131 K HN 0.562 nan 8.250 nan 0.000 0.469 132 L N 3.741 124.845 121.223 -0.198 0.000 2.333 132 L HA 0.641 4.981 4.340 -0.000 0.000 0.269 132 L C -0.264 176.475 176.870 -0.217 0.000 1.010 132 L CA -1.052 53.614 54.840 -0.288 0.000 0.818 132 L CB 1.944 43.713 42.059 -0.482 0.000 1.306 132 L HN 0.632 nan 8.230 nan 0.000 0.430 133 R N 1.059 121.401 120.500 -0.264 0.000 2.522 133 R HA 0.330 4.669 4.340 -0.000 0.000 0.273 133 R C -1.626 174.542 176.300 -0.219 0.000 1.133 133 R CA -0.660 55.342 56.100 -0.163 0.000 0.969 133 R CB 1.414 31.663 30.300 -0.085 0.000 1.235 133 R HN 0.688 nan 8.270 nan 0.000 0.433 134 H N 2.980 122.044 119.070 -0.009 0.000 2.527 134 H HA 0.434 4.990 4.556 -0.000 0.000 0.321 134 H C -0.448 174.868 175.328 -0.020 0.000 1.087 134 H CA -0.266 55.781 56.048 -0.002 0.000 1.337 134 H CB 1.873 31.642 29.762 0.012 0.000 1.440 134 H HN 0.204 nan 8.280 nan 0.000 0.490 135 V N 2.425 122.385 119.914 0.076 0.000 2.925 135 V HA -0.009 4.111 4.120 -0.000 0.000 0.311 135 V C 0.021 176.109 176.094 -0.010 0.000 1.104 135 V CA -1.058 61.250 62.300 0.014 0.000 0.954 135 V CB 2.699 34.511 31.823 -0.018 0.000 1.022 135 V HN 0.702 nan 8.190 nan 0.000 0.427 136 D N 3.900 124.278 120.400 -0.036 0.000 2.348 136 D HA 0.077 4.717 4.640 -0.000 0.000 0.259 136 D C 0.984 177.258 176.300 -0.044 0.000 1.296 136 D CA -0.160 53.812 54.000 -0.047 0.000 0.931 136 D CB 0.985 41.752 40.800 -0.055 0.000 1.067 136 D HN 0.339 nan 8.370 nan 0.000 0.503 137 M N 2.955 122.506 119.600 -0.082 0.000 2.700 137 M HA -0.044 4.436 4.480 -0.000 0.000 0.249 137 M C 1.377 177.547 176.300 -0.217 0.000 1.082 137 M CA 0.352 55.501 55.300 -0.252 0.000 1.077 137 M CB -0.802 31.440 32.600 -0.597 0.000 1.477 137 M HN 0.460 nan 8.290 nan 0.000 0.529 138 A N -1.043 121.747 122.820 -0.050 0.000 2.252 138 A HA 0.053 4.372 4.320 -0.000 0.000 0.213 138 A C 0.672 178.228 177.584 -0.046 0.000 1.188 138 A CA 0.027 52.020 52.037 -0.073 0.000 0.863 138 A CB 0.123 19.096 19.000 -0.045 0.000 0.893 138 A HN 0.281 nan 8.150 nan 0.000 0.495 139 D N 0.846 121.226 120.400 -0.033 0.000 2.499 139 D HA 0.327 4.967 4.640 -0.000 0.000 0.225 139 D C 0.922 177.194 176.300 -0.046 0.000 1.124 139 D CA -0.272 53.708 54.000 -0.033 0.000 0.938 139 D CB 0.155 40.940 40.800 -0.025 0.000 1.014 139 D HN 0.273 nan 8.370 nan 0.000 0.517 140 L N 2.107 123.301 121.223 -0.048 0.000 2.191 140 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 140 L C 1.956 178.807 176.870 -0.031 0.000 1.103 140 L CA 0.964 55.777 54.840 -0.045 0.000 0.769 140 L CB -0.128 41.909 42.059 -0.037 0.000 0.908 140 L HN 0.293 nan 8.230 nan 0.000 0.438 141 Q N 0.255 120.040 119.800 -0.025 0.000 1.990 141 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 141 Q C 2.503 178.490 176.000 -0.021 0.000 0.980 141 Q CA 1.792 57.585 55.803 -0.017 0.000 0.832 141 Q CB -0.621 28.109 28.738 -0.015 0.000 0.897 141 Q HN 0.456 nan 8.270 nan 0.000 0.427 142 A N 1.102 123.906 122.820 -0.026 0.000 1.908 142 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 142 A C 1.980 179.541 177.584 -0.038 0.000 1.181 142 A CA 1.254 53.274 52.037 -0.028 0.000 0.627 142 A CB -0.790 18.193 19.000 -0.029 0.000 0.818 142 A HN 0.391 nan 8.150 nan 0.000 0.445 143 L N -0.069 121.124 121.223 -0.049 0.000 2.017 143 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 143 L C 2.377 179.200 176.870 -0.078 0.000 1.073 143 L CA 2.981 57.782 54.840 -0.065 0.000 0.745 143 L CB -1.037 40.977 42.059 -0.075 0.000 0.894 143 L HN 0.564 nan 8.230 nan 0.000 0.432 144 E N 0.342 120.507 120.200 -0.057 0.000 2.160 144 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 144 E C 1.978 178.553 176.600 -0.042 0.000 0.991 144 E CA 1.791 58.163 56.400 -0.047 0.000 0.810 144 E CB -0.188 29.515 29.700 0.005 0.000 0.742 144 E HN 0.517 nan 8.360 nan 0.000 0.466 145 A N 0.441 123.243 122.820 -0.030 0.000 1.929 145 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 145 A C 2.364 179.930 177.584 -0.031 0.000 1.176 145 A CA 1.560 53.586 52.037 -0.018 0.000 0.628 145 A CB -0.726 18.266 19.000 -0.013 0.000 0.816 145 A HN 0.373 nan 8.150 nan 0.000 0.444 146 A N -1.008 121.783 122.820 -0.050 0.000 2.119 146 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 146 A C 1.119 178.658 177.584 -0.075 0.000 1.153 146 A CA 0.315 52.320 52.037 -0.053 0.000 0.692 146 A CB -0.410 18.559 19.000 -0.051 0.000 0.799 146 A HN 0.419 nan 8.150 nan 0.000 0.458 147 M N 1.253 120.777 119.600 -0.128 0.000 2.249 147 M HA 0.210 4.690 4.480 -0.000 0.000 0.340 147 M C 0.562 176.819 176.300 -0.070 0.000 1.166 147 M CA 0.741 55.920 55.300 -0.200 0.000 1.115 147 M CB -0.158 32.096 32.600 -0.577 0.000 1.606 147 M HN 0.493 nan 8.290 nan 0.000 0.448 148 T N -0.281 114.256 114.554 -0.029 0.000 2.841 148 T HA 0.589 4.939 4.350 -0.000 0.000 0.296 148 T C -2.280 172.457 174.700 0.061 0.000 1.166 148 T CA -1.204 60.913 62.100 0.029 0.000 1.007 148 T CB 2.109 70.980 68.868 0.005 0.000 1.253 148 T HN 0.475 nan 8.240 nan 0.000 0.511 149 P HA 0.095 nan 4.420 nan 0.000 0.230 149 P C 1.170 178.493 177.300 0.039 0.000 1.158 149 P CA 0.685 63.822 63.100 0.061 0.000 0.769 149 P CB -0.232 31.493 31.700 0.042 0.000 0.807 150 A N -0.383 122.450 122.820 0.022 0.000 2.132 150 A HA 0.085 4.405 4.320 -0.000 0.000 0.213 150 A C 1.141 178.726 177.584 0.001 0.000 1.154 150 A CA 0.410 52.453 52.037 0.009 0.000 0.753 150 A CB -1.248 17.752 19.000 -0.001 0.000 0.826 150 A HN 0.127 nan 8.150 nan 0.000 0.469 151 T N 0.933 115.486 114.554 -0.002 0.000 2.736 151 T HA 0.101 4.451 4.350 -0.000 0.000 0.275 151 T C 1.123 175.824 174.700 0.002 0.000 0.962 151 T CA 0.558 62.648 62.100 -0.016 0.000 1.214 151 T CB 0.459 69.301 68.868 -0.043 0.000 0.904 151 T HN 0.418 nan 8.240 nan 0.000 0.529 152 R N 3.185 123.683 120.500 -0.004 0.000 2.195 152 R HA 0.295 4.635 4.340 -0.000 0.000 0.197 152 R C -0.087 176.219 176.300 0.010 0.000 0.990 152 R CA 0.585 56.690 56.100 0.008 0.000 1.048 152 R CB 0.554 30.856 30.300 0.003 0.000 0.997 152 R HN 0.491 nan 8.270 nan 0.000 0.502 153 V N 0.907 120.822 119.914 0.001 0.000 2.971 153 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 153 V C -0.866 175.248 176.094 0.034 0.000 1.130 153 V CA -0.875 61.437 62.300 0.019 0.000 0.964 153 V CB 2.540 34.368 31.823 0.009 0.000 1.029 153 V HN -0.020 nan 8.190 nan 0.000 0.427 154 I N 3.724 124.339 120.570 0.075 0.000 2.410 154 I HA 0.454 4.624 4.170 -0.000 0.000 0.286 154 I C -1.562 174.665 176.117 0.184 0.000 1.009 154 I CA -0.577 60.800 61.300 0.128 0.000 1.111 154 I CB 1.588 39.673 38.000 0.143 0.000 1.262 154 I HN 0.658 nan 8.210 nan 0.000 0.443 155 Y N 8.916 129.254 120.300 0.062 0.000 2.376 155 Y HA 0.733 5.283 4.550 -0.000 0.000 0.340 155 Y C -1.123 174.858 175.900 0.135 0.000 0.965 155 Y CA -0.944 57.149 58.100 -0.011 0.000 1.078 155 Y CB 1.417 39.850 38.460 -0.045 0.000 1.193 155 Y HN 0.456 nan 8.280 nan 0.000 0.452 156 F N 1.381 120.964 119.950 -0.611 0.000 2.770 156 F HA 0.627 5.154 4.527 -0.000 0.000 0.313 156 F C -1.895 173.623 175.800 -0.470 0.000 1.154 156 F CA -1.320 56.446 58.000 -0.391 0.000 0.923 156 F CB 1.114 40.026 39.000 -0.147 0.000 1.301 156 F HN 0.382 nan 8.300 nan 0.000 0.449 157 E N 0.435 120.624 120.200 -0.019 0.000 2.221 157 E HA 0.646 4.996 4.350 -0.000 0.000 0.268 157 E C -1.410 175.256 176.600 0.110 0.000 0.933 157 E CA -1.310 55.035 56.400 -0.092 0.000 0.809 157 E CB 2.038 31.671 29.700 -0.113 0.000 1.190 157 E HN 0.646 nan 8.360 nan 0.000 0.406 158 S N 2.404 118.121 115.700 0.028 0.000 2.653 158 S HA 0.303 4.773 4.470 -0.000 0.000 0.268 158 S C -2.756 171.857 174.600 0.022 0.000 1.153 158 S CA -1.295 56.946 58.200 0.069 0.000 1.036 158 S CB 0.896 64.207 63.200 0.184 0.000 1.103 158 S HN 0.290 nan 8.310 nan 0.000 0.466 159 P HA 0.365 nan 4.420 nan 0.000 0.272 159 P C -0.772 176.475 177.300 -0.089 0.000 1.230 159 P CA -0.430 62.684 63.100 0.023 0.000 0.788 159 P CB 0.603 32.363 31.700 0.099 0.000 0.949 160 A N 1.767 124.579 122.820 -0.013 0.000 2.309 160 A HA 0.188 4.508 4.320 -0.000 0.000 0.298 160 A C 1.391 178.937 177.584 -0.063 0.000 1.165 160 A CA -0.619 51.391 52.037 -0.045 0.000 0.821 160 A CB -0.685 18.359 19.000 0.074 0.000 1.102 160 A HN 0.615 nan 8.150 nan 0.000 0.500 161 N N 2.086 120.712 118.700 -0.123 0.000 2.165 161 N HA -0.216 4.523 4.740 -0.000 0.000 0.198 161 N C -0.816 174.769 175.510 0.125 0.000 0.999 161 N CA 2.012 55.081 53.050 0.031 0.000 0.893 161 N CB -1.007 37.560 38.487 0.133 0.000 1.025 161 N HN 0.647 nan 8.380 nan 0.000 0.456 162 P HA -0.111 nan 4.420 nan 0.000 0.198 162 P C -0.183 177.133 177.300 0.027 0.000 1.043 162 P CA 1.763 64.885 63.100 0.035 0.000 0.892 162 P CB -0.169 31.514 31.700 -0.029 0.000 0.701 163 N N -2.053 116.603 118.700 -0.073 0.000 2.535 163 N HA 0.335 5.074 4.740 -0.000 0.000 0.294 163 N C -0.127 175.408 175.510 0.042 0.000 1.408 163 N CA -0.523 52.384 53.050 -0.238 0.000 0.927 163 N CB -0.233 37.625 38.487 -1.047 0.000 1.276 163 N HN -0.104 nan 8.380 nan 0.000 0.505 164 M N -0.923 118.782 119.600 0.175 0.000 2.653 164 M HA -0.216 4.264 4.480 -0.000 0.000 0.203 164 M C -0.474 176.014 176.300 0.313 0.000 0.502 164 M CA 0.402 55.863 55.300 0.268 0.000 0.601 164 M CB -2.722 30.070 32.600 0.319 0.000 2.228 164 M HN 0.619 nan 8.290 nan 0.000 0.711 165 H N 0.775 119.901 119.070 0.092 0.000 3.070 165 H HA 0.347 4.903 4.556 -0.000 0.000 0.313 165 H C 0.246 175.605 175.328 0.052 0.000 0.997 165 H CA 0.779 56.847 56.048 0.033 0.000 1.438 165 H CB 0.549 30.288 29.762 -0.038 0.000 1.455 165 H HN 0.265 nan 8.280 nan 0.000 0.575 166 M N 3.623 122.949 119.600 -0.457 0.000 2.367 166 M HA 0.455 4.935 4.480 -0.000 0.000 0.339 166 M C 0.058 176.078 176.300 -0.466 0.000 1.177 166 M CA -0.711 54.411 55.300 -0.296 0.000 1.068 166 M CB 1.415 33.940 32.600 -0.125 0.000 1.602 166 M HN 0.711 nan 8.290 nan 0.000 0.457 167 A N 1.117 123.782 122.820 -0.258 0.000 2.355 167 A HA 0.464 4.784 4.320 -0.000 0.000 0.324 167 A C -0.573 176.882 177.584 -0.215 0.000 1.117 167 A CA -0.590 51.251 52.037 -0.327 0.000 0.785 167 A CB 0.834 19.478 19.000 -0.594 0.000 1.254 167 A HN 0.747 nan 8.150 nan 0.000 0.453 168 D N 2.573 122.843 120.400 -0.216 0.000 2.517 168 D HA 0.222 4.862 4.640 -0.000 0.000 0.220 168 D C 1.186 177.438 176.300 -0.080 0.000 1.158 168 D CA -0.110 53.818 54.000 -0.120 0.000 0.992 168 D CB -0.145 40.594 40.800 -0.102 0.000 1.058 168 D HN 0.454 nan 8.370 nan 0.000 0.516 169 I N 1.795 122.366 120.570 0.001 0.000 2.118 169 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 169 I C 2.393 178.552 176.117 0.070 0.000 1.070 169 I CA 1.330 62.701 61.300 0.119 0.000 1.327 169 I CB -0.257 37.829 38.000 0.143 0.000 1.034 169 I HN 0.326 nan 8.210 nan 0.000 0.405 170 A N 1.013 123.851 122.820 0.029 0.000 1.902 170 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 170 A C 2.452 180.043 177.584 0.013 0.000 1.181 170 A CA 1.985 54.034 52.037 0.020 0.000 0.623 170 A CB -1.446 17.557 19.000 0.006 0.000 0.818 170 A HN 0.496 nan 8.150 nan 0.000 0.443 171 G N -0.757 108.040 108.800 -0.005 0.000 2.402 171 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.216 171 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.216 171 G C 1.485 176.380 174.900 -0.008 0.000 1.162 171 G CA 1.184 46.276 45.100 -0.013 0.000 0.777 171 G HN 0.318 nan 8.290 nan 0.000 0.539 172 V N 1.405 121.310 119.914 -0.014 0.000 2.427 172 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 172 V C 3.278 179.403 176.094 0.051 0.000 1.051 172 V CA 1.847 64.147 62.300 0.001 0.000 1.048 172 V CB -0.605 31.211 31.823 -0.012 0.000 0.666 172 V HN 0.460 nan 8.190 nan 0.000 0.456 173 A N -0.317 122.542 122.820 0.066 0.000 1.969 173 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 173 A C 2.327 179.942 177.584 0.051 0.000 1.169 173 A CA 2.050 54.126 52.037 0.064 0.000 0.635 173 A CB -0.418 18.616 19.000 0.057 0.000 0.810 173 A HN 0.522 nan 8.150 nan 0.000 0.445 174 K N -0.160 120.264 120.400 0.041 0.000 2.002 174 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 174 K C 1.832 178.468 176.600 0.061 0.000 1.048 174 K CA 1.629 57.940 56.287 0.040 0.000 0.930 174 K CB -0.315 32.201 32.500 0.028 0.000 0.714 174 K HN 0.495 nan 8.250 nan 0.000 0.438 175 I N 0.997 121.603 120.570 0.061 0.000 2.179 175 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 175 I C 2.519 178.721 176.117 0.142 0.000 1.088 175 I CA 1.256 62.614 61.300 0.097 0.000 1.357 175 I CB -0.441 37.577 38.000 0.030 0.000 1.051 175 I HN 0.276 nan 8.210 nan 0.000 0.409 176 A N 0.626 123.494 122.820 0.080 0.000 1.908 176 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 176 A C 2.434 180.081 177.584 0.105 0.000 1.181 176 A CA 1.750 53.836 52.037 0.081 0.000 0.627 176 A CB -0.674 18.365 19.000 0.065 0.000 0.818 176 A HN 0.337 nan 8.150 nan 0.000 0.445 177 R N -0.740 119.810 120.500 0.084 0.000 2.120 177 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 177 R C 2.243 178.582 176.300 0.065 0.000 1.123 177 R CA 1.442 57.580 56.100 0.064 0.000 0.975 177 R CB -0.102 30.225 30.300 0.046 0.000 0.866 177 R HN 0.327 nan 8.270 nan 0.000 0.446 178 K N -0.056 120.399 120.400 0.093 0.000 2.025 178 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 178 K C 1.415 178.002 176.600 -0.021 0.000 1.049 178 K CA 1.691 57.999 56.287 0.036 0.000 0.933 178 K CB -0.135 32.396 32.500 0.053 0.000 0.714 178 K HN 0.345 nan 8.250 nan 0.000 0.438 179 H N -1.224 117.851 119.070 0.009 0.000 2.547 179 H HA 0.184 4.740 4.556 -0.000 0.000 0.266 179 H C 0.770 176.104 175.328 0.009 0.000 0.988 179 H CA 0.710 56.763 56.048 0.008 0.000 1.147 179 H CB 0.214 29.980 29.762 0.008 0.000 1.365 179 H HN 0.497 nan 8.280 nan 0.000 0.589 180 G N 0.147 109.015 108.800 0.113 0.000 2.225 180 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.264 180 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.264 180 G C 0.147 175.089 174.900 0.070 0.000 1.060 180 G CA 0.194 45.336 45.100 0.070 0.000 0.833 180 G HN 0.704 nan 8.290 nan 0.000 0.498 181 A N -0.415 122.452 122.820 0.078 0.000 2.306 181 A HA 0.880 5.199 4.320 -0.000 0.000 0.330 181 A C 0.528 178.140 177.584 0.047 0.000 1.146 181 A CA 0.245 52.315 52.037 0.055 0.000 0.827 181 A CB 1.051 20.077 19.000 0.043 0.000 1.178 181 A HN 0.730 nan 8.150 nan 0.000 0.490 182 T N 1.624 116.201 114.554 0.039 0.000 2.743 182 T HA 0.433 4.783 4.350 -0.000 0.000 0.293 182 T C -0.195 174.528 174.700 0.039 0.000 0.945 182 T CA -0.120 62.002 62.100 0.035 0.000 1.030 182 T CB 0.662 69.548 68.868 0.030 0.000 0.912 182 T HN 0.385 nan 8.240 nan 0.000 0.483 183 V N 4.962 124.895 119.914 0.031 0.000 2.383 183 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 183 V C 0.015 176.078 176.094 -0.051 0.000 1.036 183 V CA -0.604 61.706 62.300 0.017 0.000 0.889 183 V CB 1.275 33.125 31.823 0.045 0.000 0.985 183 V HN 0.664 nan 8.190 nan 0.000 0.459 184 V N 6.074 125.932 119.914 -0.094 0.000 2.409 184 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 184 V C -0.234 175.575 176.094 -0.475 0.000 1.020 184 V CA -0.547 61.680 62.300 -0.122 0.000 0.848 184 V CB 1.925 33.831 31.823 0.139 0.000 0.990 184 V HN 0.590 nan 8.190 nan 0.000 0.430 185 V N 3.459 123.065 119.914 -0.513 0.000 2.448 185 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 185 V C -0.287 175.496 176.094 -0.520 0.000 1.025 185 V CA -0.620 61.221 62.300 -0.765 0.000 0.859 185 V CB 2.033 33.469 31.823 -0.645 0.000 0.988 185 V HN 0.877 nan 8.190 nan 0.000 0.431 186 D N 3.992 124.052 120.400 -0.567 0.000 2.352 186 D HA 0.057 4.697 4.640 -0.000 0.000 0.245 186 D C 0.499 176.622 176.300 -0.295 0.000 1.224 186 D CA 0.316 54.110 54.000 -0.343 0.000 0.879 186 D CB 0.572 41.226 40.800 -0.245 0.000 1.057 186 D HN 0.663 nan 8.370 nan 0.000 0.491 187 N N 2.722 121.193 118.700 -0.381 0.000 2.295 187 N HA -0.016 4.724 4.740 -0.000 0.000 0.221 187 N C 0.747 176.223 175.510 -0.056 0.000 1.129 187 N CA -0.184 52.706 53.050 -0.265 0.000 0.836 187 N CB 0.475 38.767 38.487 -0.324 0.000 1.040 187 N HN 0.287 nan 8.380 nan 0.000 0.494 188 T N 0.266 114.839 114.554 0.030 0.000 2.635 188 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 188 T C 1.230 176.205 174.700 0.457 0.000 1.040 188 T CA 1.397 63.681 62.100 0.306 0.000 1.156 188 T CB -0.353 68.657 68.868 0.237 0.000 0.863 188 T HN 0.330 nan 8.240 nan 0.000 0.430 189 Y N 0.671 121.068 120.300 0.162 0.000 2.165 189 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 189 Y C 2.907 178.854 175.900 0.079 0.000 1.155 189 Y CA -0.068 58.153 58.100 0.202 0.000 1.164 189 Y CB -1.023 37.515 38.460 0.129 0.000 0.978 189 Y HN 0.321 nan 8.280 nan 0.000 0.513 190 C N -1.398 118.018 119.300 0.193 0.000 2.507 190 C HA 0.166 4.625 4.460 -0.000 0.000 0.280 190 C C 1.013 176.022 174.990 0.032 0.000 1.345 190 C CA 0.844 59.884 59.018 0.037 0.000 1.736 190 C CB -1.209 26.555 27.740 0.039 0.000 2.060 190 C HN 0.768 nan 8.230 nan 0.000 0.498 191 T N -1.721 112.946 114.554 0.188 0.000 0.541 191 T HA -0.137 4.213 4.350 -0.000 0.000 0.774 191 T C -2.264 172.576 174.700 0.234 0.000 0.992 191 T CA 0.101 62.347 62.100 0.244 0.000 4.077 191 T CB -1.710 67.236 68.868 0.130 0.000 2.303 191 T HN 0.135 nan 8.240 nan 0.000 0.398 192 P HA -0.005 nan 4.420 nan 0.000 0.223 192 P C 1.282 178.752 177.300 0.283 0.000 1.144 192 P CA 1.181 64.459 63.100 0.296 0.000 0.783 192 P CB -0.186 31.709 31.700 0.325 0.000 0.771 193 Y N 0.163 120.464 120.300 0.002 0.000 2.314 193 Y HA -0.062 4.488 4.550 -0.000 0.000 0.293 193 Y C 1.726 177.440 175.900 -0.310 0.000 1.129 193 Y CA 1.421 59.225 58.100 -0.492 0.000 1.201 193 Y CB -0.536 37.600 38.460 -0.539 0.000 0.999 193 Y HN -0.147 nan 8.280 nan 0.000 0.541 194 L N -0.634 120.458 121.223 -0.218 0.000 2.515 194 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 194 L C 0.197 176.973 176.870 -0.156 0.000 1.079 194 L CA 0.213 54.889 54.840 -0.272 0.000 0.857 194 L CB 0.314 42.262 42.059 -0.185 0.000 1.050 194 L HN 0.054 nan 8.230 nan 0.000 0.476 195 Q N 0.503 120.266 119.800 -0.062 0.000 2.386 195 Q HA 0.378 4.718 4.340 -0.000 0.000 0.274 195 Q C -1.252 174.766 176.000 0.030 0.000 1.011 195 Q CA -0.599 55.189 55.803 -0.025 0.000 0.867 195 Q CB 2.121 30.850 28.738 -0.016 0.000 1.409 195 Q HN 0.101 nan 8.270 nan 0.000 0.395 196 R N 4.280 124.794 120.500 0.023 0.000 2.547 196 R HA 0.253 4.593 4.340 -0.000 0.000 0.280 196 R C -2.210 174.103 176.300 0.021 0.000 1.630 196 R CA -1.619 54.508 56.100 0.046 0.000 1.470 196 R CB 1.307 31.642 30.300 0.060 0.000 1.178 196 R HN 0.447 nan 8.270 nan 0.000 0.591 197 P HA -0.213 nan 4.420 nan 0.000 0.217 197 P C 1.050 178.349 177.300 -0.001 0.000 1.151 197 P CA 1.262 64.357 63.100 -0.007 0.000 0.849 197 P CB 0.278 31.945 31.700 -0.055 0.000 0.787 198 L N -0.563 120.662 121.223 0.003 0.000 2.079 198 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 198 L C 2.124 179.002 176.870 0.012 0.000 1.081 198 L CA 1.581 56.425 54.840 0.007 0.000 0.752 198 L CB -0.931 41.136 42.059 0.014 0.000 0.896 198 L HN 0.074 nan 8.230 nan 0.000 0.433 199 E N -0.122 120.087 120.200 0.015 0.000 2.418 199 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 199 E C 1.791 178.398 176.600 0.011 0.000 1.026 199 E CA 0.488 56.896 56.400 0.014 0.000 0.862 199 E CB 0.135 29.844 29.700 0.016 0.000 0.799 199 E HN 0.511 nan 8.360 nan 0.000 0.518 200 L N -0.954 120.277 121.223 0.013 0.000 2.640 200 L HA 0.248 4.588 4.340 -0.000 0.000 0.230 200 L C 1.299 178.183 176.870 0.023 0.000 1.123 200 L CA 0.247 55.096 54.840 0.016 0.000 0.900 200 L CB 0.693 42.763 42.059 0.019 0.000 1.146 200 L HN 0.279 nan 8.230 nan 0.000 0.484 201 G N -0.385 108.428 108.800 0.021 0.000 2.284 201 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.201 201 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.201 201 G C 0.488 175.403 174.900 0.025 0.000 0.998 201 G CA -0.196 44.919 45.100 0.026 0.000 0.651 201 G HN 0.380 nan 8.290 nan 0.000 0.489 202 A N 0.560 123.390 122.820 0.017 0.000 2.520 202 A HA 0.482 4.802 4.320 -0.000 0.000 0.235 202 A C 1.158 178.739 177.584 -0.006 0.000 1.065 202 A CA 1.170 53.203 52.037 -0.006 0.000 0.764 202 A CB 0.236 19.205 19.000 -0.051 0.000 1.002 202 A HN 0.238 nan 8.150 nan 0.000 0.502 203 D N 0.273 120.668 120.400 -0.008 0.000 2.262 203 D HA 0.177 4.817 4.640 -0.000 0.000 0.212 203 D C 0.111 176.409 176.300 -0.004 0.000 0.964 203 D CA 1.088 55.089 54.000 0.002 0.000 0.875 203 D CB 0.160 40.966 40.800 0.011 0.000 0.996 203 D HN 0.444 nan 8.370 nan 0.000 0.497 204 L N 0.476 121.687 121.223 -0.022 0.000 2.409 204 L HA 0.431 4.771 4.340 -0.000 0.000 0.262 204 L C -1.009 175.825 176.870 -0.060 0.000 0.992 204 L CA -0.797 54.032 54.840 -0.020 0.000 0.817 204 L CB 3.386 45.446 42.059 0.002 0.000 1.350 204 L HN -0.356 nan 8.230 nan 0.000 0.411 205 V N 2.545 122.431 119.914 -0.047 0.000 2.656 205 V HA 0.587 4.707 4.120 -0.000 0.000 0.307 205 V C -0.497 175.550 176.094 -0.079 0.000 1.051 205 V CA -0.620 61.616 62.300 -0.107 0.000 0.893 205 V CB 2.553 34.327 31.823 -0.080 0.000 0.999 205 V HN 0.416 nan 8.190 nan 0.000 0.426 206 V N 3.794 123.613 119.914 -0.158 0.000 2.769 206 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 206 V C -1.050 174.920 176.094 -0.207 0.000 1.061 206 V CA -0.591 61.669 62.300 -0.067 0.000 0.931 206 V CB 2.277 34.122 31.823 0.037 0.000 1.010 206 V HN 1.005 nan 8.190 nan 0.000 0.433 207 H N 0.624 119.715 119.070 0.034 0.000 2.930 207 H HA 0.464 5.019 4.556 -0.000 0.000 0.371 207 H C -0.531 174.813 175.328 0.027 0.000 1.169 207 H CA -0.378 55.694 56.048 0.039 0.000 1.157 207 H CB 1.910 31.703 29.762 0.051 0.000 1.789 207 H HN 0.574 nan 8.280 nan 0.000 0.547 208 S N 1.846 117.644 115.700 0.163 0.000 2.464 208 S HA 0.390 4.860 4.470 -0.000 0.000 0.313 208 S C 1.011 175.670 174.600 0.098 0.000 1.078 208 S CA -0.180 58.063 58.200 0.071 0.000 1.096 208 S CB -0.081 63.108 63.200 -0.018 0.000 1.032 208 S HN 0.771 nan 8.310 nan 0.000 0.498 209 A N 4.471 127.342 122.820 0.084 0.000 2.216 209 A HA 0.141 4.461 4.320 -0.000 0.000 0.214 209 A C 1.355 178.962 177.584 0.038 0.000 1.160 209 A CA 0.643 52.712 52.037 0.053 0.000 0.725 209 A CB -0.773 18.244 19.000 0.029 0.000 0.784 209 A HN 0.701 nan 8.150 nan 0.000 0.472 213 L N 0.104 121.427 121.223 0.167 0.000 1.989 213 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 213 L C 2.520 179.444 176.870 0.090 0.000 1.071 213 L CA 2.182 57.075 54.840 0.088 0.000 0.749 213 L CB -0.542 41.522 42.059 0.007 0.000 0.890 213 L HN 0.328 nan 8.230 nan 0.000 0.431 214 S N -0.620 115.129 115.700 0.082 0.000 2.355 214 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 214 S C 1.784 176.510 174.600 0.210 0.000 1.031 214 S CA 1.496 59.761 58.200 0.108 0.000 0.993 214 S CB -0.336 62.910 63.200 0.076 0.000 0.859 214 S HN 0.657 nan 8.310 nan 0.000 0.453 215 G N 0.046 108.911 108.800 0.109 0.000 2.257 215 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 215 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 215 G C 0.427 175.200 174.900 -0.212 0.000 0.984 215 G CA 1.080 46.181 45.100 0.000 0.000 0.626 215 G HN 0.723 nan 8.290 nan 0.000 0.540 216 H N -0.559 118.516 119.070 0.008 0.000 2.674 216 H HA 0.463 5.019 4.556 -0.000 0.000 0.274 216 H C 1.822 177.147 175.328 -0.006 0.000 1.121 216 H CA 0.252 56.300 56.048 0.001 0.000 1.132 216 H CB 0.434 30.194 29.762 -0.003 0.000 1.606 216 H HN 1.097 nan 8.280 nan 0.000 0.558 217 G N 1.969 110.807 108.800 0.063 0.000 2.296 217 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.282 217 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.282 217 G C 0.538 175.467 174.900 0.050 0.000 1.014 217 G CA 1.062 46.182 45.100 0.035 0.000 0.812 217 G HN 0.634 nan 8.290 nan 0.000 0.508 218 D N -0.952 119.488 120.400 0.067 0.000 2.433 218 D HA 0.259 4.899 4.640 -0.000 0.000 0.211 218 D C 1.060 177.393 176.300 0.056 0.000 1.114 218 D CA 0.455 54.489 54.000 0.058 0.000 0.837 218 D CB -0.109 40.726 40.800 0.057 0.000 0.984 218 D HN 0.903 nan 8.370 nan 0.000 0.505 219 I N -3.784 116.816 120.570 0.051 0.000 3.095 219 I HA 0.656 4.826 4.170 -0.000 0.000 0.310 219 I C -1.284 174.859 176.117 0.043 0.000 1.196 219 I CA -0.927 60.404 61.300 0.052 0.000 0.985 219 I CB 2.590 40.617 38.000 0.045 0.000 1.250 219 I HN -0.371 nan 8.210 nan 0.000 0.446 220 T N 2.652 117.232 114.554 0.044 0.000 2.807 220 T HA 0.872 5.221 4.350 -0.000 0.000 0.279 220 T C -0.521 174.202 174.700 0.038 0.000 0.993 220 T CA -0.470 61.653 62.100 0.039 0.000 0.970 220 T CB 1.482 70.375 68.868 0.041 0.000 0.950 220 T HN 1.000 nan 8.240 nan 0.000 0.441 221 A N 1.972 124.812 122.820 0.035 0.000 2.597 221 A HA 0.900 5.220 4.320 -0.000 0.000 0.292 221 A C -0.609 176.999 177.584 0.039 0.000 1.057 221 A CA -0.676 51.382 52.037 0.035 0.000 0.674 221 A CB 1.314 20.332 19.000 0.031 0.000 1.278 221 A HN 1.089 nan 8.150 nan 0.000 0.416 222 G N -0.084 108.741 108.800 0.042 0.000 2.574 222 G HA2 0.678 4.638 3.960 -0.000 0.000 0.299 222 G HA3 0.678 4.638 3.960 -0.000 0.000 0.299 222 G C -1.333 173.605 174.900 0.064 0.000 1.298 222 G CA -0.511 44.623 45.100 0.056 0.000 0.952 222 G HN 0.629 nan 8.290 nan 0.000 0.477 223 I N 0.350 120.980 120.570 0.100 0.000 2.686 223 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 223 I C -0.782 175.413 176.117 0.129 0.000 1.114 223 I CA -0.842 60.519 61.300 0.103 0.000 1.038 223 I CB 1.986 40.043 38.000 0.096 0.000 1.238 223 I HN 0.202 nan 8.210 nan 0.000 0.420 224 V N 5.642 125.612 119.914 0.093 0.000 2.656 224 V HA 0.652 4.772 4.120 -0.000 0.000 0.307 224 V C -0.481 175.657 176.094 0.073 0.000 1.051 224 V CA -0.652 61.696 62.300 0.079 0.000 0.893 224 V CB 2.814 34.668 31.823 0.052 0.000 0.999 224 V HN 0.466 nan 8.190 nan 0.000 0.426 225 V N 3.015 122.972 119.914 0.071 0.000 2.760 225 V HA 1.035 5.154 4.120 -0.000 0.000 0.309 225 V C 0.342 176.457 176.094 0.035 0.000 1.077 225 V CA 0.372 62.705 62.300 0.055 0.000 0.910 225 V CB 1.626 33.493 31.823 0.073 0.000 1.008 225 V HN 1.181 nan 8.190 nan 0.000 0.424 226 G N 2.165 110.981 108.800 0.026 0.000 2.364 226 G HA2 0.490 4.450 3.960 -0.000 0.000 0.286 226 G HA3 0.490 4.450 3.960 -0.000 0.000 0.286 226 G C -0.460 174.450 174.900 0.017 0.000 1.241 226 G CA 0.073 45.184 45.100 0.019 0.000 0.887 226 G HN 1.072 nan 8.290 nan 0.000 0.484 227 S N -0.392 115.318 115.700 0.016 0.000 2.573 227 S HA 0.223 4.693 4.470 -0.000 0.000 0.277 227 S C 1.297 175.907 174.600 0.016 0.000 1.346 227 S CA 0.812 59.021 58.200 0.015 0.000 1.034 227 S CB 1.664 64.873 63.200 0.015 0.000 0.879 227 S HN 0.835 nan 8.310 nan 0.000 0.528 228 Q N 2.182 121.991 119.800 0.015 0.000 2.096 228 Q HA -0.075 4.264 4.340 -0.000 0.000 0.204 228 Q C 2.221 178.230 176.000 0.014 0.000 0.982 228 Q CA 2.268 58.079 55.803 0.014 0.000 0.850 228 Q CB -1.064 27.682 28.738 0.012 0.000 0.901 228 Q HN 0.956 nan 8.270 nan 0.000 0.422 229 A N 0.055 122.883 122.820 0.014 0.000 1.865 229 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 229 A C 2.124 179.718 177.584 0.017 0.000 1.191 229 A CA 1.641 53.687 52.037 0.014 0.000 0.623 229 A CB -0.892 18.117 19.000 0.014 0.000 0.826 229 A HN 0.452 nan 8.150 nan 0.000 0.444 230 L N -0.594 120.640 121.223 0.018 0.000 2.056 230 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 230 L C 2.520 179.404 176.870 0.023 0.000 1.078 230 L CA 1.007 55.860 54.840 0.021 0.000 0.749 230 L CB -0.498 41.574 42.059 0.022 0.000 0.901 230 L HN 0.252 nan 8.230 nan 0.000 0.433 231 V N -0.373 119.554 119.914 0.021 0.000 2.427 231 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 231 V C 2.037 178.143 176.094 0.019 0.000 1.051 231 V CA 1.714 64.028 62.300 0.022 0.000 1.048 231 V CB -0.534 31.302 31.823 0.021 0.000 0.666 231 V HN 0.408 nan 8.190 nan 0.000 0.456 232 D N 0.049 120.459 120.400 0.016 0.000 2.117 232 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 232 D C 2.427 178.736 176.300 0.016 0.000 0.987 232 D CA 1.194 55.202 54.000 0.013 0.000 0.829 232 D CB -0.226 40.580 40.800 0.011 0.000 0.961 232 D HN 0.390 nan 8.370 nan 0.000 0.460 233 R N 0.062 120.573 120.500 0.019 0.000 2.073 233 R HA -0.008 4.331 4.340 -0.000 0.000 0.234 233 R C 2.541 178.858 176.300 0.028 0.000 1.134 233 R CA 0.763 56.876 56.100 0.023 0.000 0.952 233 R CB -0.293 30.022 30.300 0.025 0.000 0.850 233 R HN 0.238 nan 8.270 nan 0.000 0.433 234 I N 0.368 120.957 120.570 0.031 0.000 2.226 234 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 234 I C 2.821 178.957 176.117 0.031 0.000 1.100 234 I CA 1.216 62.539 61.300 0.038 0.000 1.374 234 I CB -0.328 37.695 38.000 0.038 0.000 1.057 234 I HN 0.170 nan 8.210 nan 0.000 0.413 235 R N 1.600 122.115 120.500 0.024 0.000 2.070 235 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 235 R C 2.193 178.502 176.300 0.015 0.000 1.137 235 R CA 1.610 57.721 56.100 0.018 0.000 0.945 235 R CB -0.227 30.081 30.300 0.013 0.000 0.845 235 R HN 0.335 nan 8.270 nan 0.000 0.430 236 L N -0.194 121.037 121.223 0.014 0.000 2.492 236 L HA -0.017 4.322 4.340 -0.000 0.000 0.223 236 L C 1.851 178.725 176.870 0.008 0.000 1.132 236 L CA 0.676 55.522 54.840 0.010 0.000 0.850 236 L CB -0.046 42.018 42.059 0.009 0.000 0.966 236 L HN 0.347 nan 8.230 nan 0.000 0.454 237 Q N -0.847 118.961 119.800 0.013 0.000 2.517 237 Q HA 0.149 4.489 4.340 -0.000 0.000 0.188 237 Q C 2.202 178.209 176.000 0.011 0.000 0.736 237 Q CA 0.565 56.373 55.803 0.010 0.000 0.834 237 Q CB -0.333 28.417 28.738 0.020 0.000 1.198 237 Q HN 0.286 nan 8.270 nan 0.000 0.596 238 G N 1.717 110.542 108.800 0.042 0.000 2.491 238 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.218 238 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.218 238 G C 1.362 176.284 174.900 0.037 0.000 1.180 238 G CA 1.237 46.379 45.100 0.069 0.000 0.774 238 G HN 0.155 nan 8.290 nan 0.000 0.562 239 L N 0.669 121.909 121.223 0.030 0.000 2.007 239 L HA 0.198 4.538 4.340 -0.000 0.000 0.205 239 L C 2.686 179.558 176.870 0.004 0.000 1.073 239 L CA 2.631 57.483 54.840 0.019 0.000 0.744 239 L CB -0.829 41.243 42.059 0.022 0.000 0.898 239 L HN 0.265 nan 8.230 nan 0.000 0.435 240 K N -0.977 119.425 120.400 0.004 0.000 2.044 240 K HA -0.205 4.114 4.320 -0.000 0.000 0.210 240 K C 1.296 177.886 176.600 -0.016 0.000 1.049 240 K CA 2.192 58.479 56.287 -0.001 0.000 0.927 240 K CB -0.115 32.387 32.500 0.003 0.000 0.713 240 K HN 0.488 nan 8.250 nan 0.000 0.443 241 D N -0.922 119.460 120.400 -0.030 0.000 2.431 241 D HA 0.048 4.688 4.640 -0.000 0.000 0.227 241 D C 1.670 177.908 176.300 -0.103 0.000 1.030 241 D CA 0.673 54.639 54.000 -0.056 0.000 0.897 241 D CB 0.260 41.026 40.800 -0.056 0.000 1.058 241 D HN 0.266 nan 8.370 nan 0.000 0.500 242 M N 0.110 119.635 119.600 -0.125 0.000 2.382 242 M HA 0.059 4.539 4.480 -0.000 0.000 0.247 242 M C 1.384 177.556 176.300 -0.212 0.000 1.104 242 M CA 0.705 55.856 55.300 -0.248 0.000 1.030 242 M CB 0.711 33.085 32.600 -0.378 0.000 1.424 242 M HN 0.009 nan 8.290 nan 0.000 0.486 243 T N -5.387 109.118 114.554 -0.082 0.000 3.105 243 T HA 0.269 4.619 4.350 -0.000 0.000 0.257 243 T C 1.477 176.168 174.700 -0.015 0.000 0.949 243 T CA 0.693 62.776 62.100 -0.028 0.000 0.959 243 T CB 0.211 69.097 68.868 0.030 0.000 1.205 243 T HN 0.359 nan 8.240 nan 0.000 0.496 244 G N 2.179 110.973 108.800 -0.011 0.000 2.225 244 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.267 244 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.267 244 G C 0.432 175.339 174.900 0.011 0.000 1.024 244 G CA 0.125 45.224 45.100 -0.000 0.000 0.784 244 G HN 1.454 nan 8.290 nan 0.000 0.507 245 A N 0.179 123.008 122.820 0.015 0.000 3.048 245 A HA 0.589 4.909 4.320 -0.000 0.000 0.264 245 A C 0.829 178.428 177.584 0.024 0.000 1.796 245 A CA 0.136 52.185 52.037 0.020 0.000 1.445 245 A CB 0.070 19.081 19.000 0.019 0.000 1.074 245 A HN 0.989 nan 8.150 nan 0.000 0.621 246 V N 2.468 122.398 119.914 0.027 0.000 2.488 246 V HA 0.120 4.240 4.120 -0.000 0.000 0.277 246 V C 0.327 176.444 176.094 0.037 0.000 1.046 246 V CA -0.330 61.990 62.300 0.033 0.000 0.986 246 V CB 1.026 32.871 31.823 0.036 0.000 0.989 246 V HN 0.692 nan 8.190 nan 0.000 0.475 247 L N 5.293 126.540 121.223 0.040 0.000 2.305 247 L HA 0.411 4.750 4.340 -0.000 0.000 0.281 247 L C 0.638 177.541 176.870 0.054 0.000 1.085 247 L CA 0.765 55.631 54.840 0.044 0.000 0.813 247 L CB 1.515 43.597 42.059 0.038 0.000 1.157 247 L HN 0.733 nan 8.230 nan 0.000 0.436 248 S N 5.657 121.394 115.700 0.063 0.000 2.549 248 S HA 0.265 4.734 4.470 -0.000 0.000 0.283 248 S C -1.627 173.028 174.600 0.091 0.000 1.320 248 S CA -0.787 57.461 58.200 0.080 0.000 1.058 248 S CB 0.783 64.038 63.200 0.092 0.000 0.882 248 S HN 0.662 nan 8.310 nan 0.000 0.498 249 P HA -0.158 nan 4.420 nan 0.000 0.216 249 P C 1.406 178.755 177.300 0.081 0.000 1.150 249 P CA 1.044 64.202 63.100 0.096 0.000 0.837 249 P CB -0.097 31.679 31.700 0.126 0.000 0.786 250 H N 0.413 119.492 119.070 0.015 0.000 2.319 250 H HA -0.140 4.415 4.556 -0.000 0.000 0.299 250 H C 1.020 176.344 175.328 -0.006 0.000 1.092 250 H CA 2.106 58.153 56.048 -0.002 0.000 1.302 250 H CB -0.431 29.328 29.762 -0.005 0.000 1.373 250 H HN 0.026 nan 8.280 nan 0.000 0.497 251 D N 0.360 120.823 120.400 0.105 0.000 2.183 251 D HA -0.005 4.634 4.640 -0.000 0.000 0.203 251 D C 2.274 178.557 176.300 -0.027 0.000 0.969 251 D CA 1.104 55.128 54.000 0.040 0.000 0.842 251 D CB -0.322 40.542 40.800 0.105 0.000 0.957 251 D HN 0.474 nan 8.370 nan 0.000 0.484 252 A N 0.832 123.646 122.820 -0.010 0.000 1.930 252 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 252 A C 2.256 179.802 177.584 -0.063 0.000 1.175 252 A CA 1.862 53.886 52.037 -0.021 0.000 0.627 252 A CB -0.740 18.261 19.000 0.002 0.000 0.815 252 A HN 0.228 nan 8.150 nan 0.000 0.443 253 A N -0.266 122.495 122.820 -0.097 0.000 1.873 253 A HA -0.017 4.302 4.320 -0.000 0.000 0.215 253 A C 2.154 179.640 177.584 -0.163 0.000 1.186 253 A CA 1.419 53.374 52.037 -0.136 0.000 0.616 253 A CB -0.597 18.308 19.000 -0.159 0.000 0.823 253 A HN 0.456 nan 8.150 nan 0.000 0.442 254 L N -0.956 120.144 121.223 -0.206 0.000 2.131 254 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 254 L C 2.536 179.339 176.870 -0.113 0.000 1.092 254 L CA 0.986 55.716 54.840 -0.184 0.000 0.759 254 L CB -0.410 41.532 42.059 -0.195 0.000 0.903 254 L HN 0.477 nan 8.230 nan 0.000 0.435 255 L N -0.388 120.789 121.223 -0.077 0.000 2.056 255 L HA -0.197 4.142 4.340 -0.000 0.000 0.207 255 L C 2.394 179.235 176.870 -0.048 0.000 1.078 255 L CA 1.794 56.610 54.840 -0.039 0.000 0.749 255 L CB -0.385 41.660 42.059 -0.024 0.000 0.901 255 L HN 0.172 nan 8.230 nan 0.000 0.433 256 M N -1.158 118.400 119.600 -0.071 0.000 2.229 256 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 256 M C 2.405 178.653 176.300 -0.087 0.000 1.063 256 M CA 1.380 56.632 55.300 -0.079 0.000 1.114 256 M CB -0.362 32.177 32.600 -0.101 0.000 1.387 256 M HN 0.270 nan 8.290 nan 0.000 0.420 257 R N 0.383 120.820 120.500 -0.105 0.000 2.081 257 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 257 R C 2.218 178.466 176.300 -0.086 0.000 1.131 257 R CA 1.688 57.718 56.100 -0.117 0.000 0.960 257 R CB -0.445 29.762 30.300 -0.155 0.000 0.856 257 R HN 0.430 nan 8.270 nan 0.000 0.436 258 G N 0.873 109.639 108.800 -0.057 0.000 2.408 258 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 258 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 258 G C 1.439 176.375 174.900 0.060 0.000 1.150 258 G CA 0.645 45.775 45.100 0.048 0.000 0.776 258 G HN 0.274 nan 8.290 nan 0.000 0.542 259 I N 0.391 120.970 120.570 0.016 0.000 2.454 259 I HA -0.143 4.027 4.170 -0.000 0.000 0.254 259 I C 2.577 178.694 176.117 0.001 0.000 1.156 259 I CA 0.926 62.233 61.300 0.012 0.000 1.433 259 I CB -0.035 37.953 38.000 -0.020 0.000 1.082 259 I HN 0.116 nan 8.210 nan 0.000 0.432 260 K N 0.116 120.503 120.400 -0.022 0.000 2.280 260 K HA -0.109 4.210 4.320 -0.000 0.000 0.202 260 K C 1.471 178.062 176.600 -0.015 0.000 1.047 260 K CA 1.721 57.986 56.287 -0.036 0.000 0.942 260 K CB -0.159 32.302 32.500 -0.065 0.000 0.739 260 K HN 0.467 nan 8.250 nan 0.000 0.457 261 T N -2.030 112.529 114.554 0.008 0.000 3.132 261 T HA 0.121 4.471 4.350 -0.000 0.000 0.274 261 T C 1.306 175.994 174.700 -0.021 0.000 1.011 261 T CA -0.414 61.687 62.100 0.001 0.000 0.899 261 T CB 0.130 69.020 68.868 0.036 0.000 1.089 261 T HN -0.041 nan 8.240 nan 0.000 0.543 262 L N 3.522 124.738 121.223 -0.012 0.000 2.013 262 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 262 L C 2.104 178.805 176.870 -0.282 0.000 1.073 262 L CA 2.669 57.481 54.840 -0.047 0.000 0.753 262 L CB -0.996 41.091 42.059 0.047 0.000 0.890 262 L HN 0.617 nan 8.230 nan 0.000 0.432 263 N N -1.003 117.418 118.700 -0.465 0.000 2.120 263 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 263 N C 1.856 177.057 175.510 -0.515 0.000 1.024 263 N CA 1.870 54.283 53.050 -1.061 0.000 0.852 263 N CB -0.793 37.236 38.487 -0.763 0.000 1.003 263 N HN 0.446 nan 8.380 nan 0.000 0.424 264 L N -0.089 120.992 121.223 -0.237 0.000 2.056 264 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 264 L C 2.835 179.640 176.870 -0.108 0.000 1.078 264 L CA 1.133 55.900 54.840 -0.123 0.000 0.749 264 L CB -0.408 41.607 42.059 -0.073 0.000 0.901 264 L HN 0.222 nan 8.230 nan 0.000 0.433 265 R N -0.606 119.833 120.500 -0.101 0.000 2.073 265 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 265 R C 2.333 178.629 176.300 -0.008 0.000 1.134 265 R CA 1.199 57.243 56.100 -0.094 0.000 0.952 265 R CB -0.274 30.019 30.300 -0.011 0.000 0.850 265 R HN 0.241 nan 8.270 nan 0.000 0.433 266 M N 0.892 120.524 119.600 0.053 0.000 2.159 266 M HA -0.141 4.338 4.480 -0.000 0.000 0.263 266 M C 1.388 177.767 176.300 0.131 0.000 1.063 266 M CA 1.496 56.877 55.300 0.135 0.000 1.110 266 M CB -0.856 31.816 32.600 0.120 0.000 1.374 266 M HN 0.019 nan 8.290 nan 0.000 0.411 267 D N -0.058 120.395 120.400 0.088 0.000 2.104 267 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 267 D C 2.147 178.472 176.300 0.042 0.000 0.994 267 D CA 1.284 55.338 54.000 0.090 0.000 0.830 267 D CB -0.241 40.593 40.800 0.057 0.000 0.959 267 D HN 0.143 nan 8.370 nan 0.000 0.452 268 R N 0.172 120.659 120.500 -0.022 0.000 2.075 268 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 268 R C 2.163 178.443 176.300 -0.033 0.000 1.126 268 R CA 1.359 57.420 56.100 -0.065 0.000 0.963 268 R CB -0.726 29.484 30.300 -0.150 0.000 0.858 268 R HN 0.335 nan 8.270 nan 0.000 0.435 269 H N -0.763 118.323 119.070 0.026 0.000 2.319 269 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 269 H C 2.160 177.525 175.328 0.062 0.000 1.092 269 H CA 1.938 58.018 56.048 0.054 0.000 1.302 269 H CB -0.559 29.258 29.762 0.092 0.000 1.373 269 H HN 0.259 nan 8.280 nan 0.000 0.497 270 C N 0.596 120.011 119.300 0.192 0.000 2.446 270 C HA -0.033 4.426 4.460 -0.000 0.000 0.277 270 C C 3.146 178.215 174.990 0.131 0.000 1.275 270 C CA 0.784 59.897 59.018 0.159 0.000 1.727 270 C CB -1.070 26.734 27.740 0.107 0.000 2.010 270 C HN 0.629 nan 8.230 nan 0.000 0.486 271 A N 0.960 123.831 122.820 0.084 0.000 1.902 271 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 271 A C 1.885 179.491 177.584 0.037 0.000 1.181 271 A CA 1.965 54.035 52.037 0.055 0.000 0.623 271 A CB -0.820 18.197 19.000 0.029 0.000 0.818 271 A HN 0.785 nan 8.150 nan 0.000 0.443 272 N N -0.097 118.623 118.700 0.034 0.000 2.106 272 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 272 N C 2.026 177.539 175.510 0.005 0.000 1.029 272 N CA 0.953 54.011 53.050 0.015 0.000 0.848 272 N CB -0.236 38.261 38.487 0.016 0.000 1.007 272 N HN 0.482 nan 8.380 nan 0.000 0.423 273 A N 1.019 123.853 122.820 0.023 0.000 1.908 273 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 273 A C 2.152 179.548 177.584 -0.315 0.000 1.181 273 A CA 1.493 53.469 52.037 -0.102 0.000 0.627 273 A CB -0.693 18.314 19.000 0.012 0.000 0.818 273 A HN 0.241 nan 8.150 nan 0.000 0.445 274 Q N -0.108 119.631 119.800 -0.101 0.000 2.061 274 Q HA -0.128 4.211 4.340 -0.000 0.000 0.204 274 Q C 1.891 177.854 176.000 -0.062 0.000 0.984 274 Q CA 2.340 58.123 55.803 -0.034 0.000 0.846 274 Q CB -0.606 28.209 28.738 0.128 0.000 0.902 274 Q HN 0.340 nan 8.270 nan 0.000 0.421 275 V N 0.291 120.188 119.914 -0.030 0.000 2.295 275 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 275 V C 2.212 178.300 176.094 -0.010 0.000 1.049 275 V CA 1.578 63.872 62.300 -0.010 0.000 1.024 275 V CB -0.669 31.146 31.823 -0.012 0.000 0.648 275 V HN 0.396 nan 8.190 nan 0.000 0.447 276 L N 0.677 121.870 121.223 -0.049 0.000 2.083 276 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 276 L C 2.449 179.289 176.870 -0.050 0.000 1.083 276 L CA 2.275 57.101 54.840 -0.024 0.000 0.752 276 L CB -1.055 40.997 42.059 -0.012 0.000 0.899 276 L HN 0.247 nan 8.230 nan 0.000 0.433 277 A N -0.914 121.783 122.820 -0.206 0.000 1.902 277 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 277 A C 2.149 179.682 177.584 -0.086 0.000 1.181 277 A CA 1.706 53.603 52.037 -0.234 0.000 0.623 277 A CB -0.558 18.138 19.000 -0.506 0.000 0.818 277 A HN 0.582 nan 8.150 nan 0.000 0.443 278 E N -1.497 118.685 120.200 -0.031 0.000 2.150 278 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 278 E C 1.705 178.317 176.600 0.019 0.000 0.985 278 E CA 1.120 57.524 56.400 0.007 0.000 0.814 278 E CB -0.236 29.483 29.700 0.031 0.000 0.752 278 E HN 0.728 nan 8.360 nan 0.000 0.466 279 F N 1.252 121.142 119.950 -0.098 0.000 2.113 279 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 279 F C 1.833 177.551 175.800 -0.136 0.000 1.103 279 F CA 0.959 58.901 58.000 -0.097 0.000 1.248 279 F CB -0.083 38.864 39.000 -0.088 0.000 0.999 279 F HN -0.084 nan 8.300 nan 0.000 0.475 280 L N 0.853 121.981 121.223 -0.158 0.000 2.083 280 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 280 L C 2.683 179.364 176.870 -0.315 0.000 1.083 280 L CA 1.798 56.424 54.840 -0.357 0.000 0.752 280 L CB -1.753 40.051 42.059 -0.426 0.000 0.899 280 L HN 0.268 nan 8.230 nan 0.000 0.433 281 A N -0.874 121.826 122.820 -0.200 0.000 2.125 281 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 281 A C 2.262 179.748 177.584 -0.164 0.000 1.156 281 A CA 1.170 53.122 52.037 -0.142 0.000 0.671 281 A CB -0.444 18.513 19.000 -0.073 0.000 0.794 281 A HN 0.424 nan 8.150 nan 0.000 0.459 282 R N -0.639 119.720 120.500 -0.235 0.000 2.334 282 R HA 0.106 4.446 4.340 -0.000 0.000 0.216 282 R C -0.358 175.771 176.300 -0.285 0.000 0.905 282 R CA -0.116 55.846 56.100 -0.228 0.000 1.064 282 R CB 0.242 30.410 30.300 -0.220 0.000 1.046 282 R HN 0.403 nan 8.270 nan 0.000 0.508 283 Q N 0.718 120.309 119.800 -0.347 0.000 2.288 283 Q HA 0.134 4.473 4.340 -0.000 0.000 0.258 283 Q C -1.886 173.998 176.000 -0.192 0.000 0.957 283 Q CA -2.159 53.452 55.803 -0.320 0.000 0.919 283 Q CB 1.193 29.699 28.738 -0.386 0.000 1.185 283 Q HN -0.075 nan 8.270 nan 0.000 0.408 284 P HA -0.157 nan 4.420 nan 0.000 0.217 284 P C 0.609 177.861 177.300 -0.080 0.000 1.150 284 P CA 1.281 64.324 63.100 -0.095 0.000 0.832 284 P CB 0.465 32.121 31.700 -0.073 0.000 0.787 285 Q N -1.116 118.633 119.800 -0.085 0.000 2.369 285 Q HA 0.001 4.340 4.340 -0.000 0.000 0.206 285 Q C 0.337 176.297 176.000 -0.065 0.000 0.963 285 Q CA 0.538 56.303 55.803 -0.063 0.000 0.894 285 Q CB -0.473 28.235 28.738 -0.050 0.000 0.965 285 Q HN 0.114 nan 8.270 nan 0.000 0.475 286 V N 1.455 121.312 119.914 -0.095 0.000 2.432 286 V HA 0.020 4.140 4.120 -0.000 0.000 0.271 286 V C 1.016 177.078 176.094 -0.054 0.000 1.046 286 V CA 0.021 62.280 62.300 -0.069 0.000 0.945 286 V CB 1.368 33.104 31.823 -0.144 0.000 0.992 286 V HN 0.244 nan 8.190 nan 0.000 0.471 287 E N 3.498 123.681 120.200 -0.028 0.000 2.075 287 E HA 0.103 4.453 4.350 -0.000 0.000 0.190 287 E C -0.016 176.558 176.600 -0.042 0.000 0.969 287 E CA 0.380 56.760 56.400 -0.034 0.000 0.815 287 E CB 0.443 30.127 29.700 -0.026 0.000 0.776 287 E HN 0.462 nan 8.360 nan 0.000 0.457 288 L N 0.731 121.924 121.223 -0.051 0.000 2.409 288 L HA 0.411 4.751 4.340 -0.000 0.000 0.262 288 L C -1.670 175.111 176.870 -0.148 0.000 0.992 288 L CA -0.681 54.093 54.840 -0.111 0.000 0.817 288 L CB 2.053 44.024 42.059 -0.146 0.000 1.350 288 L HN -0.085 nan 8.230 nan 0.000 0.411 289 I N 3.758 124.231 120.570 -0.162 0.000 2.498 289 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 289 I C -0.867 175.226 176.117 -0.041 0.000 1.032 289 I CA -0.549 60.711 61.300 -0.066 0.000 1.073 289 I CB 1.716 39.728 38.000 0.021 0.000 1.251 289 I HN 0.556 nan 8.210 nan 0.000 0.426 290 H N 6.821 126.069 119.070 0.296 0.000 2.683 290 H HA 0.343 4.899 4.556 -0.000 0.000 0.270 290 H C -1.471 174.067 175.328 0.350 0.000 1.201 290 H CA -0.323 55.949 56.048 0.372 0.000 1.277 290 H CB 0.886 30.844 29.762 0.328 0.000 1.400 290 H HN 0.457 nan 8.280 nan 0.000 0.504 291 Y N 3.594 124.002 120.300 0.181 0.000 2.330 291 Y HA 0.253 4.803 4.550 -0.000 0.000 0.324 291 Y C -2.297 173.329 175.900 -0.456 0.000 1.093 291 Y CA -2.559 55.492 58.100 -0.083 0.000 1.103 291 Y CB 1.942 40.411 38.460 0.015 0.000 1.183 291 Y HN 0.165 nan 8.280 nan 0.000 0.433 292 P HA -0.121 nan 4.420 nan 0.000 0.218 292 P C 1.305 178.255 177.300 -0.584 0.000 1.146 292 P CA 2.248 64.523 63.100 -1.375 0.000 0.813 292 P CB 0.290 31.412 31.700 -0.964 0.000 0.778 293 G N -1.454 106.894 108.800 -0.754 0.000 2.744 293 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.211 293 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.211 293 G C 0.365 175.394 174.900 0.214 0.000 1.143 293 G CA -0.027 45.032 45.100 -0.068 0.000 0.788 293 G HN 0.220 nan 8.290 nan 0.000 0.534 294 L N 0.658 121.993 121.223 0.188 0.000 2.326 294 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 294 L C 1.780 178.583 176.870 -0.111 0.000 1.092 294 L CA -0.693 54.214 54.840 0.112 0.000 0.810 294 L CB 1.649 43.810 42.059 0.170 0.000 1.153 294 L HN 0.090 nan 8.230 nan 0.000 0.439 295 A N 1.779 124.384 122.820 -0.357 0.000 2.070 295 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 295 A C 2.070 179.412 177.584 -0.403 0.000 1.159 295 A CA 1.795 53.361 52.037 -0.784 0.000 0.656 295 A CB -0.423 18.294 19.000 -0.473 0.000 0.800 295 A HN 0.840 nan 8.150 nan 0.000 0.453 296 S N -1.592 114.032 115.700 -0.127 0.000 2.593 296 S HA 0.167 4.636 4.470 -0.000 0.000 0.217 296 S C 0.323 174.979 174.600 0.093 0.000 0.966 296 S CA -0.497 57.691 58.200 -0.019 0.000 0.914 296 S CB -0.615 62.586 63.200 0.001 0.000 0.776 296 S HN 0.329 nan 8.310 nan 0.000 0.523 297 F N 4.097 124.050 119.950 0.005 0.000 2.578 297 F HA 0.303 4.829 4.527 -0.000 0.000 0.381 297 F C -1.557 174.311 175.800 0.114 0.000 1.069 297 F CA -2.337 55.726 58.000 0.105 0.000 1.231 297 F CB 0.446 39.550 39.000 0.172 0.000 1.086 297 F HN -0.010 nan 8.300 nan 0.000 0.564 298 P HA -0.244 nan 4.420 nan 0.000 0.217 298 P C 0.080 177.214 177.300 -0.277 0.000 1.158 298 P CA 2.071 64.972 63.100 -0.332 0.000 0.887 298 P CB 0.070 31.544 31.700 -0.377 0.000 0.792 299 Q N -2.664 116.838 119.800 -0.497 0.000 2.286 299 Q HA 0.076 4.416 4.340 -0.000 0.000 0.281 299 Q C 0.760 176.872 176.000 0.186 0.000 0.897 299 Q CA -0.404 55.315 55.803 -0.141 0.000 1.023 299 Q CB -0.299 28.334 28.738 -0.176 0.000 1.151 299 Q HN 0.244 nan 8.270 nan 0.000 0.445 300 Y N 1.003 121.400 120.300 0.162 0.000 2.114 300 Y HA -0.332 4.217 4.550 -0.000 0.000 0.282 300 Y C 2.034 177.999 175.900 0.107 0.000 1.165 300 Y CA 2.320 60.562 58.100 0.236 0.000 1.148 300 Y CB -0.103 38.453 38.460 0.160 0.000 0.972 300 Y HN 0.154 nan 8.280 nan 0.000 0.504 301 T N 1.330 115.906 114.554 0.035 0.000 2.708 301 T HA -0.218 4.131 4.350 -0.000 0.000 0.266 301 T C 2.097 176.739 174.700 -0.098 0.000 1.037 301 T CA 1.521 63.576 62.100 -0.074 0.000 1.146 301 T CB -0.769 68.102 68.868 0.005 0.000 0.865 301 T HN 0.391 nan 8.240 nan 0.000 0.435 302 L N 0.680 121.874 121.223 -0.049 0.000 2.012 302 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 302 L C 2.858 179.688 176.870 -0.066 0.000 1.073 302 L CA 1.676 56.483 54.840 -0.056 0.000 0.748 302 L CB -0.706 41.320 42.059 -0.055 0.000 0.891 302 L HN 0.310 nan 8.230 nan 0.000 0.431 303 A N 0.249 123.043 122.820 -0.043 0.000 1.883 303 A HA -0.257 4.062 4.320 -0.000 0.000 0.217 303 A C 2.203 179.696 177.584 -0.151 0.000 1.186 303 A CA 1.860 53.856 52.037 -0.067 0.000 0.624 303 A CB -0.586 18.398 19.000 -0.025 0.000 0.822 303 A HN 0.493 nan 8.150 nan 0.000 0.444 304 R N -0.680 119.678 120.500 -0.237 0.000 2.148 304 R HA -0.123 4.217 4.340 -0.000 0.000 0.227 304 R C 2.279 178.483 176.300 -0.159 0.000 1.103 304 R CA 1.394 57.345 56.100 -0.249 0.000 0.983 304 R CB -0.318 29.764 30.300 -0.363 0.000 0.874 304 R HN 0.689 nan 8.270 nan 0.000 0.451 305 Q N 0.418 120.143 119.800 -0.126 0.000 2.172 305 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 305 Q C 1.757 177.713 176.000 -0.074 0.000 0.964 305 Q CA 1.203 56.953 55.803 -0.087 0.000 0.855 305 Q CB 0.264 28.961 28.738 -0.068 0.000 0.918 305 Q HN 0.473 nan 8.270 nan 0.000 0.444 306 Q N -1.077 118.678 119.800 -0.075 0.000 2.392 306 Q HA 0.188 4.528 4.340 -0.000 0.000 0.219 306 Q C 0.042 175.997 176.000 -0.074 0.000 0.895 306 Q CA 0.183 55.950 55.803 -0.059 0.000 0.929 306 Q CB 0.740 29.456 28.738 -0.038 0.000 1.077 306 Q HN 0.262 nan 8.270 nan 0.000 0.532 307 M N 0.255 119.794 119.600 -0.102 0.000 2.383 307 M HA 0.197 4.677 4.480 -0.000 0.000 0.325 307 M C 0.610 176.818 176.300 -0.153 0.000 1.092 307 M CA -0.388 54.837 55.300 -0.124 0.000 0.961 307 M CB 2.007 34.530 32.600 -0.129 0.000 1.672 307 M HN -0.032 nan 8.290 nan 0.000 0.438 308 S N 1.368 116.957 115.700 -0.185 0.000 2.461 308 S HA 0.089 4.559 4.470 -0.000 0.000 0.228 308 S C 0.402 174.888 174.600 -0.190 0.000 1.005 308 S CA 0.333 58.411 58.200 -0.204 0.000 0.942 308 S CB 0.062 63.091 63.200 -0.286 0.000 0.776 308 S HN 0.792 nan 8.310 nan 0.000 0.514 309 Q N 0.294 119.981 119.800 -0.187 0.000 2.377 309 Q HA 0.332 4.672 4.340 -0.000 0.000 0.279 309 Q C -2.525 173.389 176.000 -0.144 0.000 1.049 309 Q CA -2.187 53.534 55.803 -0.138 0.000 0.825 309 Q CB 2.252 30.921 28.738 -0.114 0.000 1.401 309 Q HN -0.007 nan 8.270 nan 0.000 0.404 310 P HA -0.123 nan 4.420 nan 0.000 0.231 310 P C 0.386 177.537 177.300 -0.248 0.000 1.158 310 P CA 1.529 64.455 63.100 -0.289 0.000 0.763 310 P CB 0.254 31.711 31.700 -0.405 0.000 0.805 311 G N -0.882 107.873 108.800 -0.074 0.000 2.712 311 G HA2 0.013 3.972 3.960 -0.000 0.000 0.683 311 G HA3 0.013 3.972 3.960 -0.000 0.000 0.683 311 G C 0.508 175.501 174.900 0.156 0.000 1.320 311 G CA -0.550 44.539 45.100 -0.018 0.000 0.847 311 G HN 0.287 nan 8.290 nan 0.000 0.553 312 G N -0.648 108.212 108.800 0.100 0.000 3.233 312 G HA2 0.471 4.431 3.960 -0.000 0.000 0.234 312 G HA3 0.471 4.431 3.960 -0.000 0.000 0.234 312 G C 0.647 175.678 174.900 0.219 0.000 1.137 312 G CA 0.298 45.516 45.100 0.196 0.000 0.763 312 G HN 0.538 nan 8.290 nan 0.000 0.549 313 M N 1.045 120.781 119.600 0.227 0.000 2.300 313 M HA 0.548 5.028 4.480 -0.000 0.000 0.348 313 M C -0.728 175.777 176.300 0.342 0.000 1.151 313 M CA -0.813 54.610 55.300 0.205 0.000 1.046 313 M CB 1.584 34.234 32.600 0.083 0.000 1.647 313 M HN -0.150 nan 8.290 nan 0.000 0.451 314 I N 1.718 122.465 120.570 0.295 0.000 2.533 314 I HA 0.691 4.861 4.170 -0.000 0.000 0.290 314 I C -0.528 175.801 176.117 0.354 0.000 1.056 314 I CA -0.816 60.679 61.300 0.326 0.000 1.057 314 I CB 2.259 40.363 38.000 0.173 0.000 1.240 314 I HN 0.766 nan 8.210 nan 0.000 0.423 315 A N 6.509 129.568 122.820 0.398 0.000 2.355 315 A HA 0.947 5.267 4.320 -0.000 0.000 0.317 315 A C -1.061 176.758 177.584 0.392 0.000 1.094 315 A CA -0.384 51.868 52.037 0.359 0.000 0.764 315 A CB 1.110 20.340 19.000 0.384 0.000 1.230 315 A HN 0.679 nan 8.150 nan 0.000 0.448 316 F N -0.467 119.521 119.950 0.064 0.000 2.686 316 F HA 0.808 5.335 4.527 -0.000 0.000 0.311 316 F C -0.890 174.852 175.800 -0.096 0.000 1.128 316 F CA -0.903 57.055 58.000 -0.071 0.000 0.946 316 F CB 1.258 40.186 39.000 -0.119 0.000 1.336 316 F HN 0.488 nan 8.300 nan 0.000 0.457 317 E N 2.522 122.712 120.200 -0.016 0.000 2.234 317 E HA 0.469 4.819 4.350 -0.000 0.000 0.266 317 E C -1.363 175.220 176.600 -0.028 0.000 0.877 317 E CA -1.031 55.300 56.400 -0.114 0.000 0.758 317 E CB 2.466 32.132 29.700 -0.057 0.000 1.170 317 E HN 0.381 nan 8.360 nan 0.000 0.415 318 L N 2.729 123.886 121.223 -0.109 0.000 2.399 318 L HA 0.236 4.576 4.340 -0.000 0.000 0.266 318 L C 1.329 178.169 176.870 -0.049 0.000 1.114 318 L CA 0.144 54.946 54.840 -0.063 0.000 0.804 318 L CB 0.707 42.698 42.059 -0.113 0.000 1.146 318 L HN 0.645 nan 8.230 nan 0.000 0.451 319 K N 1.705 122.085 120.400 -0.033 0.000 2.365 319 K HA -0.044 4.276 4.320 -0.000 0.000 0.199 319 K C 1.562 178.152 176.600 -0.016 0.000 1.045 319 K CA 0.971 57.244 56.287 -0.023 0.000 0.962 319 K CB 0.067 32.554 32.500 -0.022 0.000 0.759 319 K HN 0.888 nan 8.250 nan 0.000 0.469 320 G N 0.906 109.695 108.800 -0.017 0.000 2.920 320 G HA2 0.193 4.153 3.960 -0.000 0.000 0.208 320 G HA3 0.193 4.153 3.960 -0.000 0.000 0.208 320 G C 0.702 175.603 174.900 0.003 0.000 1.159 320 G CA 0.285 45.383 45.100 -0.003 0.000 0.784 320 G HN 0.430 nan 8.290 nan 0.000 0.535 321 G N 0.326 109.121 108.800 -0.007 0.000 2.569 321 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.259 321 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.259 321 G C 1.098 176.021 174.900 0.038 0.000 1.263 321 G CA 0.077 45.185 45.100 0.013 0.000 0.928 321 G HN 0.615 nan 8.290 nan 0.000 0.572 322 I N 1.223 121.850 120.570 0.096 0.000 2.264 322 I HA -0.059 4.111 4.170 -0.000 0.000 0.248 322 I C 2.686 178.923 176.117 0.200 0.000 1.111 322 I CA 2.814 64.236 61.300 0.203 0.000 1.382 322 I CB -0.700 37.381 38.000 0.134 0.000 1.060 322 I HN 0.751 nan 8.210 nan 0.000 0.418 323 G N 0.039 108.901 108.800 0.105 0.000 2.418 323 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 323 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 323 G C 1.740 176.688 174.900 0.080 0.000 1.158 323 G CA 0.702 45.855 45.100 0.088 0.000 0.771 323 G HN 0.563 nan 8.290 nan 0.000 0.545 324 A N 0.869 123.716 122.820 0.045 0.000 1.902 324 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 324 A C 2.699 180.294 177.584 0.018 0.000 1.181 324 A CA 2.068 54.123 52.037 0.029 0.000 0.623 324 A CB -1.028 17.968 19.000 -0.007 0.000 0.818 324 A HN 0.511 nan 8.150 nan 0.000 0.443 325 G N -0.673 108.059 108.800 -0.112 0.000 2.422 325 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.218 325 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.218 325 G C 1.736 176.647 174.900 0.019 0.000 1.146 325 G CA 1.007 45.882 45.100 -0.375 0.000 0.769 325 G HN 0.564 nan 8.290 nan 0.000 0.547 326 R N 0.247 120.890 120.500 0.238 0.000 2.073 326 R HA 0.004 4.344 4.340 -0.000 0.000 0.234 326 R C 2.709 179.104 176.300 0.157 0.000 1.134 326 R CA 1.167 57.424 56.100 0.263 0.000 0.952 326 R CB -0.249 30.163 30.300 0.187 0.000 0.850 326 R HN 0.257 nan 8.270 nan 0.000 0.433 327 R N -0.650 119.928 120.500 0.130 0.000 2.092 327 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 327 R C 2.206 178.574 176.300 0.114 0.000 1.119 327 R CA 1.544 57.705 56.100 0.102 0.000 0.970 327 R CB -0.428 29.927 30.300 0.091 0.000 0.864 327 R HN 0.236 nan 8.270 nan 0.000 0.440 328 F N 1.436 121.391 119.950 0.008 0.000 2.069 328 F HA -0.254 4.272 4.527 -0.000 0.000 0.298 328 F C 2.186 177.993 175.800 0.011 0.000 1.113 328 F CA 1.538 59.542 58.000 0.007 0.000 1.214 328 F CB -0.116 38.881 39.000 -0.005 0.000 0.978 328 F HN -0.127 nan 8.300 nan 0.000 0.474 329 M N 0.626 120.262 119.600 0.061 0.000 2.080 329 M HA -0.250 4.230 4.480 -0.000 0.000 0.260 329 M C 1.787 178.044 176.300 -0.072 0.000 1.068 329 M CA 1.535 56.821 55.300 -0.024 0.000 1.109 329 M CB -1.630 31.052 32.600 0.137 0.000 1.342 329 M HN 0.233 nan 8.290 nan 0.000 0.405 330 N N 0.292 118.983 118.700 -0.016 0.000 2.459 330 N HA 0.007 4.746 4.740 -0.000 0.000 0.181 330 N C 1.494 176.975 175.510 -0.048 0.000 1.046 330 N CA 1.153 54.194 53.050 -0.015 0.000 0.904 330 N CB -0.129 38.367 38.487 0.016 0.000 0.964 330 N HN 0.360 nan 8.380 nan 0.000 0.444 331 A N 0.373 123.134 122.820 -0.097 0.000 2.132 331 A HA 0.175 4.495 4.320 -0.000 0.000 0.213 331 A C 0.920 178.421 177.584 -0.139 0.000 1.154 331 A CA -0.178 51.799 52.037 -0.100 0.000 0.753 331 A CB -0.111 18.836 19.000 -0.088 0.000 0.826 331 A HN 0.135 nan 8.150 nan 0.000 0.469 332 L N 0.535 121.629 121.223 -0.216 0.000 2.490 332 L HA 0.011 4.351 4.340 -0.000 0.000 0.274 332 L C 1.267 178.109 176.870 -0.045 0.000 1.201 332 L CA -0.297 54.441 54.840 -0.170 0.000 0.869 332 L CB 0.495 42.436 42.059 -0.196 0.000 1.123 332 L HN 0.342 nan 8.230 nan 0.000 0.484 333 Q N 2.057 121.855 119.800 -0.004 0.000 2.431 333 Q HA 0.084 4.423 4.340 -0.000 0.000 0.244 333 Q C 1.342 177.360 176.000 0.030 0.000 0.880 333 Q CA 0.275 56.084 55.803 0.010 0.000 0.954 333 Q CB 0.273 29.011 28.738 0.001 0.000 1.105 333 Q HN 0.643 nan 8.270 nan 0.000 0.558 334 L N -0.527 120.733 121.223 0.062 0.000 2.262 334 L HA 0.295 4.634 4.340 -0.000 0.000 0.197 334 L C 0.339 177.228 176.870 0.032 0.000 1.073 334 L CA 0.747 55.604 54.840 0.028 0.000 0.800 334 L CB -0.239 41.827 42.059 0.011 0.000 0.987 334 L HN -0.088 nan 8.230 nan 0.000 0.470 335 F N 0.394 120.327 119.950 -0.029 0.000 2.589 335 F HA 0.142 4.668 4.527 -0.000 0.000 0.352 335 F C 1.118 176.910 175.800 -0.014 0.000 1.168 335 F CA 0.593 58.587 58.000 -0.010 0.000 1.353 335 F CB 0.334 39.333 39.000 -0.002 0.000 1.116 335 F HN -0.106 nan 8.300 nan 0.000 0.608 336 S N 2.116 117.919 115.700 0.171 0.000 2.509 336 S HA 0.498 4.968 4.470 -0.000 0.000 0.297 336 S C -0.353 174.322 174.600 0.125 0.000 1.118 336 S CA -0.860 57.402 58.200 0.103 0.000 1.074 336 S CB 1.087 64.317 63.200 0.050 0.000 1.038 336 S HN 0.401 nan 8.310 nan 0.000 0.498 337 R N 2.007 122.559 120.500 0.086 0.000 2.220 337 R HA 0.613 4.953 4.340 -0.000 0.000 0.340 337 R C -0.231 176.110 176.300 0.068 0.000 1.076 337 R CA -0.067 56.081 56.100 0.081 0.000 0.920 337 R CB 0.502 30.836 30.300 0.058 0.000 1.062 337 R HN 0.603 nan 8.270 nan 0.000 0.469 338 A N 1.705 124.572 122.820 0.078 0.000 2.599 338 A HA 0.325 4.645 4.320 -0.000 0.000 0.290 338 A C -0.396 177.229 177.584 0.069 0.000 1.101 338 A CA -0.714 51.360 52.037 0.062 0.000 0.674 338 A CB 1.406 20.437 19.000 0.052 0.000 1.277 338 A HN 0.407 nan 8.150 nan 0.000 0.419 339 V N -0.091 119.860 119.914 0.062 0.000 3.644 339 V HA 0.191 4.311 4.120 -0.000 0.000 0.267 339 V C 1.133 177.283 176.094 0.094 0.000 1.277 339 V CA 1.828 64.174 62.300 0.078 0.000 1.096 339 V CB 0.042 31.906 31.823 0.068 0.000 0.828 339 V HN 1.003 nan 8.190 nan 0.000 0.446 340 S N 0.845 116.583 115.700 0.063 0.000 2.596 340 S HA 0.612 5.082 4.470 -0.000 0.000 0.262 340 S C -0.428 174.160 174.600 -0.020 0.000 1.218 340 S CA 0.231 58.450 58.200 0.032 0.000 0.998 340 S CB 0.831 64.034 63.200 0.005 0.000 1.060 340 S HN 0.615 nan 8.310 nan 0.000 0.552 341 L N -2.719 118.434 121.223 -0.118 0.000 2.999 341 L HA 0.658 4.998 4.340 -0.000 0.000 0.274 341 L C 0.281 176.855 176.870 -0.493 0.000 1.044 341 L CA 0.083 54.769 54.840 -0.258 0.000 0.943 341 L CB 0.194 42.084 42.059 -0.282 0.000 1.522 341 L HN 1.094 nan 8.230 nan 0.000 0.400 342 G N 0.339 108.637 108.800 -0.835 0.000 2.143 342 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.248 342 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.248 342 G C -0.218 174.390 174.900 -0.487 0.000 0.991 342 G CA 0.567 44.892 45.100 -1.292 0.000 0.689 342 G HN 0.867 nan 8.290 nan 0.000 0.522 343 D N -0.836 119.409 120.400 -0.259 0.000 2.332 343 D HA 0.653 5.293 4.640 -0.000 0.000 0.252 343 D C 1.507 177.793 176.300 -0.023 0.000 1.050 343 D CA 0.131 54.061 54.000 -0.116 0.000 0.970 343 D CB 1.157 41.905 40.800 -0.087 0.000 1.141 343 D HN 0.247 nan 8.370 nan 0.000 0.485 344 A N 0.821 123.587 122.820 -0.090 0.000 1.972 344 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 344 A C 0.693 178.234 177.584 -0.071 0.000 1.169 344 A CA 1.270 53.246 52.037 -0.101 0.000 0.635 344 A CB -0.354 18.547 19.000 -0.165 0.000 0.810 344 A HN 0.511 nan 8.150 nan 0.000 0.446 345 E N 0.718 120.875 120.200 -0.071 0.000 2.338 345 E HA 0.413 4.763 4.350 -0.000 0.000 0.272 345 E C -0.231 176.297 176.600 -0.120 0.000 1.029 345 E CA -0.030 56.313 56.400 -0.095 0.000 0.872 345 E CB 0.901 30.560 29.700 -0.068 0.000 1.015 345 E HN 0.207 nan 8.360 nan 0.000 0.417 346 S N 2.322 117.875 115.700 -0.245 0.000 2.549 346 S HA 0.313 4.783 4.470 -0.000 0.000 0.279 346 S C -0.195 174.305 174.600 -0.167 0.000 1.321 346 S CA -0.433 57.534 58.200 -0.389 0.000 1.054 346 S CB 0.122 62.627 63.200 -1.158 0.000 0.899 346 S HN 0.273 nan 8.310 nan 0.000 0.497 347 L N 1.977 123.246 121.223 0.077 0.000 2.354 347 L HA 0.895 5.234 4.340 -0.000 0.000 0.264 347 L C -0.222 176.880 176.870 0.386 0.000 1.008 347 L CA -0.901 54.062 54.840 0.206 0.000 0.819 347 L CB 1.921 44.035 42.059 0.091 0.000 1.339 347 L HN 0.674 nan 8.230 nan 0.000 0.420 348 A N 2.168 125.175 122.820 0.311 0.000 2.475 348 A HA 0.815 5.135 4.320 -0.000 0.000 0.301 348 A C -1.439 176.247 177.584 0.169 0.000 1.059 348 A CA -0.485 51.701 52.037 0.248 0.000 0.710 348 A CB 2.163 21.280 19.000 0.196 0.000 1.288 348 A HN 0.730 nan 8.150 nan 0.000 0.408 349 Q N 0.620 120.512 119.800 0.154 0.000 2.377 349 Q HA 0.550 4.890 4.340 -0.000 0.000 0.279 349 Q C -1.405 174.694 176.000 0.165 0.000 1.049 349 Q CA -0.684 55.201 55.803 0.138 0.000 0.825 349 Q CB 1.615 30.419 28.738 0.111 0.000 1.401 349 Q HN 0.865 nan 8.270 nan 0.000 0.404 350 H N 2.730 121.820 119.070 0.034 0.000 2.791 350 H HA 0.264 4.820 4.556 -0.000 0.000 0.272 350 H C -2.181 173.158 175.328 0.019 0.000 1.188 350 H CA -2.421 53.633 56.048 0.011 0.000 1.436 350 H CB 1.512 31.288 29.762 0.023 0.000 1.467 350 H HN 0.517 nan 8.280 nan 0.000 0.500 351 P HA -0.268 nan 4.420 nan 0.000 0.218 351 P C 1.435 178.688 177.300 -0.078 0.000 1.154 351 P CA 2.338 65.462 63.100 0.040 0.000 0.872 351 P CB 0.202 32.026 31.700 0.207 0.000 0.790 352 A N -0.308 122.384 122.820 -0.213 0.000 1.917 352 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 352 A C 2.118 179.484 177.584 -0.364 0.000 1.182 352 A CA 2.607 54.477 52.037 -0.278 0.000 0.633 352 A CB -1.417 17.474 19.000 -0.182 0.000 0.819 352 A HN 0.381 nan 8.150 nan 0.000 0.448 353 S N -2.916 112.379 115.700 -0.675 0.000 2.568 353 S HA 0.555 5.025 4.470 -0.000 0.000 0.232 353 S C 0.877 175.370 174.600 -0.179 0.000 0.975 353 S CA 0.165 58.168 58.200 -0.329 0.000 0.949 353 S CB 0.096 63.143 63.200 -0.255 0.000 0.829 353 S HN 0.458 nan 8.310 nan 0.000 0.479 354 M N 1.076 120.573 119.600 -0.172 0.000 2.856 354 M HA 0.167 4.647 4.480 -0.000 0.000 0.175 354 M C 2.234 178.466 176.300 -0.114 0.000 1.816 354 M CA 0.796 56.039 55.300 -0.096 0.000 1.752 354 M CB -0.407 32.160 32.600 -0.055 0.000 1.010 354 M HN 0.256 nan 8.290 nan 0.000 0.768 355 T N -1.258 113.194 114.554 -0.170 0.000 2.778 355 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 355 T C 1.080 175.519 174.700 -0.436 0.000 1.050 355 T CA 1.437 63.346 62.100 -0.319 0.000 1.137 355 T CB -0.539 68.056 68.868 -0.455 0.000 0.860 355 T HN 0.373 nan 8.240 nan 0.000 0.468 356 H N 0.749 119.757 119.070 -0.103 0.000 2.469 356 H HA 0.425 4.981 4.556 -0.000 0.000 0.286 356 H C 1.976 177.304 175.328 0.000 0.000 1.106 356 H CA 0.368 56.363 56.048 -0.088 0.000 1.055 356 H CB 0.198 29.781 29.762 -0.299 0.000 1.618 356 H HN 0.609 nan 8.280 nan 0.000 0.559 357 S N 0.179 115.902 115.700 0.039 0.000 2.419 357 S HA -0.166 4.303 4.470 -0.000 0.000 0.233 357 S C 2.180 176.806 174.600 0.043 0.000 1.016 357 S CA 1.145 59.350 58.200 0.009 0.000 0.974 357 S CB -0.117 63.065 63.200 -0.031 0.000 0.786 357 S HN 0.416 nan 8.310 nan 0.000 0.492 358 S N -0.274 115.471 115.700 0.074 0.000 2.436 358 S HA 0.099 4.569 4.470 -0.000 0.000 0.228 358 S C 0.270 174.868 174.600 -0.003 0.000 1.014 358 S CA -0.307 57.902 58.200 0.014 0.000 0.950 358 S CB -0.849 62.332 63.200 -0.032 0.000 0.784 358 S HN 0.488 nan 8.310 nan 0.000 0.504 359 Y N 4.394 124.670 120.300 -0.041 0.000 2.496 359 Y HA 0.266 4.816 4.550 -0.000 0.000 0.334 359 Y C 1.453 177.327 175.900 -0.043 0.000 1.080 359 Y CA -0.265 57.801 58.100 -0.057 0.000 1.355 359 Y CB -0.088 38.312 38.460 -0.101 0.000 1.193 359 Y HN 0.245 nan 8.280 nan 0.000 0.523 360 T N 2.701 117.291 114.554 0.060 0.000 2.855 360 T HA 0.071 4.421 4.350 -0.000 0.000 0.314 360 T C -1.752 172.983 174.700 0.059 0.000 1.077 360 T CA -1.406 60.718 62.100 0.039 0.000 1.095 360 T CB 0.857 69.730 68.868 0.008 0.000 0.987 360 T HN 0.339 nan 8.240 nan 0.000 0.546 361 P HA -0.258 nan 4.420 nan 0.000 0.212 361 P C 1.547 178.873 177.300 0.042 0.000 0.886 361 P CA 1.776 64.898 63.100 0.036 0.000 1.017 361 P CB -0.126 31.590 31.700 0.026 0.000 0.686 362 E N 0.066 120.287 120.200 0.036 0.000 2.187 362 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 362 E C 1.942 178.581 176.600 0.065 0.000 1.004 362 E CA 1.896 58.321 56.400 0.041 0.000 0.813 362 E CB -1.456 28.261 29.700 0.028 0.000 0.736 362 E HN 0.496 nan 8.360 nan 0.000 0.468 363 E N 0.809 121.054 120.200 0.075 0.000 2.072 363 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 363 E C 2.281 178.997 176.600 0.195 0.000 0.985 363 E CA 0.814 57.289 56.400 0.125 0.000 0.801 363 E CB -0.057 29.702 29.700 0.098 0.000 0.750 363 E HN 0.291 nan 8.360 nan 0.000 0.452 364 R N 0.101 120.677 120.500 0.126 0.000 2.096 364 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 364 R C 2.231 178.514 176.300 -0.027 0.000 1.127 364 R CA 1.180 57.281 56.100 0.003 0.000 0.968 364 R CB -0.292 29.999 30.300 -0.016 0.000 0.861 364 R HN 0.202 nan 8.270 nan 0.000 0.440 365 A N 0.204 123.042 122.820 0.031 0.000 2.024 365 A HA -0.254 4.065 4.320 -0.000 0.000 0.220 365 A C 1.822 179.433 177.584 0.045 0.000 1.164 365 A CA 1.908 53.959 52.037 0.022 0.000 0.643 365 A CB -0.846 18.175 19.000 0.035 0.000 0.806 365 A HN 0.621 nan 8.150 nan 0.000 0.451 366 H N -1.371 117.713 119.070 0.023 0.000 2.289 366 H HA -0.214 4.342 4.556 -0.000 0.000 0.296 366 H C 1.323 176.636 175.328 -0.025 0.000 1.091 366 H CA 2.238 58.303 56.048 0.028 0.000 1.274 366 H CB -0.501 29.329 29.762 0.115 0.000 1.364 366 H HN 0.501 nan 8.280 nan 0.000 0.490 367 Y N 0.029 120.083 120.300 -0.411 0.000 2.688 367 Y HA 0.107 4.657 4.550 -0.000 0.000 0.311 367 Y C 2.035 177.700 175.900 -0.392 0.000 1.185 367 Y CA 0.878 58.658 58.100 -0.533 0.000 1.336 367 Y CB -0.298 37.780 38.460 -0.637 0.000 1.015 367 Y HN 0.588 nan 8.280 nan 0.000 0.522 368 G N -0.097 108.599 108.800 -0.173 0.000 2.159 368 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 368 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 368 G C -0.081 174.762 174.900 -0.095 0.000 0.977 368 G CA 0.000 45.020 45.100 -0.134 0.000 0.652 368 G HN 0.169 nan 8.290 nan 0.000 0.531 369 I N 2.097 122.593 120.570 -0.123 0.000 2.337 369 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 369 I C 1.028 177.120 176.117 -0.041 0.000 1.046 369 I CA -0.144 61.096 61.300 -0.100 0.000 1.324 369 I CB 1.345 39.212 38.000 -0.222 0.000 1.409 369 I HN 0.166 nan 8.210 nan 0.000 0.494 370 S N 4.752 120.456 115.700 0.007 0.000 2.593 370 S HA 0.103 4.572 4.470 -0.000 0.000 0.269 370 S C 1.455 176.084 174.600 0.048 0.000 1.334 370 S CA -0.488 57.727 58.200 0.026 0.000 1.015 370 S CB 0.638 63.862 63.200 0.040 0.000 0.912 370 S HN 0.677 nan 8.310 nan 0.000 0.541 371 E N 2.739 122.971 120.200 0.053 0.000 2.274 371 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 371 E C 1.231 177.925 176.600 0.155 0.000 0.996 371 E CA 1.292 57.750 56.400 0.096 0.000 0.840 371 E CB -0.852 28.887 29.700 0.064 0.000 0.772 371 E HN 0.661 nan 8.360 nan 0.000 0.491 372 G N 1.397 110.219 108.800 0.037 0.000 3.575 372 G HA2 0.258 4.217 3.960 -0.000 0.000 0.273 372 G HA3 0.258 4.217 3.960 -0.000 0.000 0.273 372 G C -0.187 174.587 174.900 -0.211 0.000 1.053 372 G CA -0.484 44.556 45.100 -0.100 0.000 0.803 372 G HN 0.169 nan 8.290 nan 0.000 0.528 373 L N 1.903 123.081 121.223 -0.076 0.000 2.369 373 L HA 0.522 4.862 4.340 -0.000 0.000 0.279 373 L C -0.519 176.248 176.870 -0.171 0.000 1.108 373 L CA -0.186 54.593 54.840 -0.101 0.000 0.852 373 L CB 1.079 43.157 42.059 0.031 0.000 1.169 373 L HN -0.125 nan 8.230 nan 0.000 0.452 374 V N 6.371 125.997 119.914 -0.480 0.000 2.540 374 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 374 V C -0.051 175.853 176.094 -0.317 0.000 1.035 374 V CA -0.765 61.241 62.300 -0.490 0.000 0.873 374 V CB 1.729 32.980 31.823 -0.953 0.000 0.992 374 V HN 0.762 nan 8.190 nan 0.000 0.428 375 R N 4.477 124.961 120.500 -0.027 0.000 2.445 375 R HA 0.748 5.088 4.340 -0.000 0.000 0.308 375 R C -1.663 174.743 176.300 0.177 0.000 0.961 375 R CA -0.638 55.529 56.100 0.112 0.000 0.862 375 R CB 1.297 31.690 30.300 0.155 0.000 1.144 375 R HN 0.696 nan 8.270 nan 0.000 0.447 376 L N 2.435 123.805 121.223 0.245 0.000 2.341 376 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 376 L C -0.150 176.883 176.870 0.272 0.000 1.005 376 L CA -0.746 54.277 54.840 0.306 0.000 0.818 376 L CB 2.060 44.327 42.059 0.347 0.000 1.259 376 L HN 0.556 nan 8.230 nan 0.000 0.418 377 S N 2.793 118.647 115.700 0.257 0.000 2.434 377 S HA 0.406 4.875 4.470 -0.000 0.000 0.318 377 S C -0.286 174.420 174.600 0.176 0.000 1.062 377 S CA -0.609 57.664 58.200 0.122 0.000 1.116 377 S CB 0.450 63.646 63.200 -0.006 0.000 0.977 377 S HN 0.313 nan 8.310 nan 0.000 0.480 378 V N 5.939 125.976 119.914 0.204 0.000 2.479 378 V HA 0.372 4.492 4.120 -0.000 0.000 0.281 378 V C 1.519 177.734 176.094 0.201 0.000 1.031 378 V CA 0.171 62.585 62.300 0.190 0.000 1.038 378 V CB 0.292 32.232 31.823 0.196 0.000 0.981 378 V HN 0.907 nan 8.190 nan 0.000 0.478 379 G N 3.605 112.417 108.800 0.021 0.000 2.504 379 G HA2 0.426 4.386 3.960 -0.000 0.000 0.257 379 G HA3 0.426 4.386 3.960 -0.000 0.000 0.257 379 G C 0.490 175.358 174.900 -0.054 0.000 1.451 379 G CA -0.725 44.401 45.100 0.044 0.000 1.059 379 G HN 0.642 nan 8.290 nan 0.000 0.550 380 L N 0.424 121.553 121.223 -0.157 0.000 2.640 380 L HA 0.206 4.546 4.340 -0.000 0.000 0.230 380 L C 0.857 177.639 176.870 -0.146 0.000 1.123 380 L CA -0.161 54.550 54.840 -0.215 0.000 0.900 380 L CB -0.253 41.650 42.059 -0.260 0.000 1.146 380 L HN 0.507 nan 8.230 nan 0.000 0.484 381 E N 0.295 120.413 120.200 -0.137 0.000 2.410 381 E HA 0.019 4.368 4.350 -0.000 0.000 0.255 381 E C -0.577 175.965 176.600 -0.097 0.000 1.194 381 E CA -0.469 55.861 56.400 -0.115 0.000 0.955 381 E CB 0.620 30.242 29.700 -0.129 0.000 0.988 381 E HN 0.023 nan 8.360 nan 0.000 0.461 382 D N 0.909 121.262 120.400 -0.078 0.000 2.531 382 D HA -0.077 4.563 4.640 -0.000 0.000 0.239 382 D C 1.136 177.397 176.300 -0.066 0.000 1.144 382 D CA 0.110 54.072 54.000 -0.064 0.000 0.869 382 D CB 0.859 41.627 40.800 -0.053 0.000 1.160 382 D HN 0.384 nan 8.370 nan 0.000 0.484 383 I N 2.950 123.484 120.570 -0.060 0.000 2.208 383 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 383 I C 1.726 177.797 176.117 -0.076 0.000 1.097 383 I CA 1.708 62.972 61.300 -0.061 0.000 1.363 383 I CB -0.203 37.766 38.000 -0.051 0.000 1.051 383 I HN 0.381 nan 8.210 nan 0.000 0.413 384 D N -0.132 120.225 120.400 -0.072 0.000 2.178 384 D HA -0.198 4.442 4.640 -0.000 0.000 0.202 384 D C 1.704 177.956 176.300 -0.081 0.000 0.974 384 D CA 1.218 55.166 54.000 -0.086 0.000 0.841 384 D CB -0.082 40.680 40.800 -0.064 0.000 0.953 384 D HN 0.389 nan 8.370 nan 0.000 0.478 385 D N -0.383 119.981 120.400 -0.061 0.000 2.144 385 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 385 D C 2.176 178.458 176.300 -0.030 0.000 0.978 385 D CA 0.547 54.519 54.000 -0.047 0.000 0.833 385 D CB -0.168 40.603 40.800 -0.048 0.000 0.961 385 D HN 0.326 nan 8.370 nan 0.000 0.470 386 L N 0.104 121.309 121.223 -0.030 0.000 2.072 386 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 386 L C 2.503 179.404 176.870 0.052 0.000 1.079 386 L CA 0.517 55.393 54.840 0.061 0.000 0.752 386 L CB -0.291 41.791 42.059 0.039 0.000 0.906 386 L HN 0.014 nan 8.230 nan 0.000 0.436 387 L N -0.317 120.836 121.223 -0.116 0.000 2.083 387 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 387 L C 2.838 179.535 176.870 -0.289 0.000 1.083 387 L CA 1.149 55.771 54.840 -0.363 0.000 0.752 387 L CB -0.645 41.108 42.059 -0.509 0.000 0.899 387 L HN 0.237 nan 8.230 nan 0.000 0.433 388 A N -0.479 122.255 122.820 -0.145 0.000 1.930 388 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 388 A C 1.964 179.539 177.584 -0.015 0.000 1.175 388 A CA 1.922 53.915 52.037 -0.073 0.000 0.627 388 A CB -0.491 18.481 19.000 -0.047 0.000 0.815 388 A HN 0.397 nan 8.150 nan 0.000 0.443 389 D N -0.414 119.998 120.400 0.021 0.000 2.097 389 D HA -0.107 4.532 4.640 -0.000 0.000 0.197 389 D C 1.899 178.218 176.300 0.032 0.000 0.984 389 D CA 1.498 55.531 54.000 0.054 0.000 0.826 389 D CB -0.124 40.773 40.800 0.162 0.000 0.973 389 D HN 0.127 nan 8.370 nan 0.000 0.460 390 V N 0.596 120.548 119.914 0.063 0.000 2.295 390 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 390 V C 2.618 178.853 176.094 0.236 0.000 1.049 390 V CA 2.138 64.522 62.300 0.139 0.000 1.024 390 V CB -0.739 31.174 31.823 0.151 0.000 0.648 390 V HN 0.352 nan 8.190 nan 0.000 0.447 391 Q N -0.289 119.618 119.800 0.180 0.000 2.061 391 Q HA -0.307 4.032 4.340 -0.000 0.000 0.204 391 Q C 2.411 178.507 176.000 0.161 0.000 0.984 391 Q CA 2.242 58.198 55.803 0.255 0.000 0.846 391 Q CB -0.312 28.540 28.738 0.189 0.000 0.902 391 Q HN 0.674 nan 8.270 nan 0.000 0.421 392 Q N -0.007 119.847 119.800 0.089 0.000 2.084 392 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 392 Q C 1.782 177.811 176.000 0.048 0.000 0.978 392 Q CA 1.745 57.580 55.803 0.054 0.000 0.844 392 Q CB -0.243 28.508 28.738 0.021 0.000 0.898 392 Q HN 0.480 nan 8.270 nan 0.000 0.426 393 A N 0.605 123.439 122.820 0.023 0.000 1.968 393 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 393 A C 2.047 179.753 177.584 0.203 0.000 1.169 393 A CA 0.790 52.800 52.037 -0.044 0.000 0.638 393 A CB -0.438 18.276 19.000 -0.478 0.000 0.812 393 A HN 0.378 nan 8.150 nan 0.000 0.446 394 L N 0.131 121.555 121.223 0.335 0.000 2.131 394 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 394 L C 2.310 179.282 176.870 0.171 0.000 1.092 394 L CA 2.162 57.193 54.840 0.318 0.000 0.759 394 L CB -0.611 41.581 42.059 0.221 0.000 0.903 394 L HN 0.508 nan 8.230 nan 0.000 0.435 395 K N -0.904 119.572 120.400 0.127 0.000 2.155 395 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 395 K C 1.849 178.492 176.600 0.072 0.000 1.052 395 K CA 1.083 57.419 56.287 0.081 0.000 0.948 395 K CB 0.014 32.553 32.500 0.065 0.000 0.728 395 K HN 0.292 nan 8.250 nan 0.000 0.448 396 A N 0.647 123.514 122.820 0.079 0.000 2.167 396 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 396 A C 1.723 179.355 177.584 0.081 0.000 1.151 396 A CA 1.253 53.327 52.037 0.062 0.000 0.735 396 A CB -0.214 18.809 19.000 0.038 0.000 0.802 396 A HN 0.432 nan 8.150 nan 0.000 0.467 397 S N -0.815 114.957 115.700 0.121 0.000 2.597 397 S HA 0.594 5.064 4.470 -0.000 0.000 0.224 397 S C 0.868 175.513 174.600 0.075 0.000 0.955 397 S CA 0.249 58.521 58.200 0.121 0.000 0.933 397 S CB -0.490 62.825 63.200 0.193 0.000 0.788 397 S HN 0.693 nan 8.310 nan 0.000 0.488 398 A N 0.000 122.856 122.820 0.060 0.000 2.254 398 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 398 A CA 0.000 52.060 52.037 0.039 0.000 0.836 398 A CB 0.000 19.020 19.000 0.033 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486