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 3lnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMTNLQKEFF KRLKIPAKEI TFNDLDEILL NMGMILPFEN LDIMAGTIKN DATA SEQUENCE ISKNNLVEKL LIQKRGGLCY ELNSLLYYFL MDCGFQVYKV AGTVYDLYDN DATA SEQUENCE KWKPDDGHVI IILHHNKKDY VIDAGFASHL PLHPVPFSGE VISSQTGEYR DATA SEQUENCE IRKRTTQKGT HILEMRKXXX XXXXXXXXXX XXDEWKIGYA FTLDPIDEQK DATA SEQUENCE VNNIQKVIVE HKESPFNKGA ITCKLTNYGH ISLTNKNYTE TFKGTKNKRP DATA SEQUENCE IESKDYARIL RESFGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 M N 3.632 123.276 119.600 0.073 0.000 2.228 2 M HA 0.406 4.898 4.480 0.021 0.000 0.326 2 M C 0.707 177.055 176.300 0.080 0.000 1.122 2 M CA 0.338 55.702 55.300 0.105 0.000 1.161 2 M CB 0.604 33.325 32.600 0.202 0.000 1.437 2 M HN 0.733 nan 8.290 nan 0.000 0.465 3 T N -1.786 112.806 114.554 0.064 0.000 2.754 3 T HA 0.120 4.483 4.350 0.021 0.000 0.286 3 T C 1.197 175.938 174.700 0.069 0.000 0.997 3 T CA -0.622 61.504 62.100 0.043 0.000 0.982 3 T CB 0.875 69.750 68.868 0.012 0.000 1.027 3 T HN 0.669 nan 8.240 nan 0.000 0.529 4 N N -0.083 118.647 118.700 0.049 0.000 2.120 4 N HA -0.118 4.634 4.740 0.021 0.000 0.188 4 N C 1.909 177.465 175.510 0.076 0.000 1.024 4 N CA 1.461 54.545 53.050 0.058 0.000 0.852 4 N CB -0.444 38.062 38.487 0.033 0.000 1.003 4 N HN 0.718 nan 8.380 nan 0.000 0.424 5 L N 1.217 122.478 121.223 0.063 0.000 2.012 5 L HA -0.217 4.135 4.340 0.021 0.000 0.210 5 L C 2.553 179.518 176.870 0.159 0.000 1.073 5 L CA 1.411 56.307 54.840 0.093 0.000 0.748 5 L CB -0.345 41.751 42.059 0.061 0.000 0.891 5 L HN 0.279 nan 8.230 nan 0.000 0.431 6 Q N -0.260 119.628 119.800 0.147 0.000 2.061 6 Q HA -0.270 4.083 4.340 0.021 0.000 0.204 6 Q C 2.210 178.331 176.000 0.200 0.000 0.984 6 Q CA 2.092 57.998 55.803 0.173 0.000 0.846 6 Q CB -0.075 28.740 28.738 0.129 0.000 0.902 6 Q HN 0.545 nan 8.270 nan 0.000 0.421 7 K N 0.350 120.905 120.400 0.259 0.000 2.032 7 K HA -0.158 4.175 4.320 0.021 0.000 0.209 7 K C 2.003 178.740 176.600 0.227 0.000 1.048 7 K CA 1.109 57.576 56.287 0.300 0.000 0.927 7 K CB -0.007 32.607 32.500 0.189 0.000 0.712 7 K HN 0.131 nan 8.250 nan 0.000 0.441 8 E N 0.370 120.659 120.200 0.148 0.000 2.106 8 E HA -0.153 4.210 4.350 0.021 0.000 0.192 8 E C 1.861 178.494 176.600 0.054 0.000 0.984 8 E CA 0.841 57.295 56.400 0.091 0.000 0.806 8 E CB -0.246 29.496 29.700 0.069 0.000 0.750 8 E HN 0.226 nan 8.360 nan 0.000 0.458 9 F N 0.718 120.594 119.950 -0.125 0.000 2.075 9 F HA -0.194 4.343 4.527 0.015 0.000 0.297 9 F C 2.129 177.762 175.800 -0.278 0.000 1.113 9 F CA 1.421 59.220 58.000 -0.334 0.000 1.218 9 F CB -0.489 38.091 39.000 -0.701 0.000 0.984 9 F HN -0.070 nan 8.300 nan 0.000 0.472 10 F N 0.493 120.499 119.950 0.094 0.000 2.126 10 F HA -0.276 4.256 4.527 0.009 0.000 0.299 10 F C 2.596 178.364 175.800 -0.055 0.000 1.096 10 F CA 1.710 59.732 58.000 0.037 0.000 1.255 10 F CB -0.569 38.510 39.000 0.131 0.000 0.997 10 F HN -0.080 nan 8.300 nan 0.000 0.479 11 K N 0.647 121.140 120.400 0.154 0.000 2.002 11 K HA -0.252 4.081 4.320 0.021 0.000 0.209 11 K C 2.296 178.875 176.600 -0.035 0.000 1.048 11 K CA 1.552 57.872 56.287 0.055 0.000 0.930 11 K CB -0.155 32.376 32.500 0.052 0.000 0.714 11 K HN -0.022 nan 8.250 nan 0.000 0.438 12 R N 0.614 121.048 120.500 -0.109 0.000 2.083 12 R HA -0.048 4.305 4.340 0.021 0.000 0.237 12 R C 1.724 177.899 176.300 -0.208 0.000 1.137 12 R CA 1.344 57.343 56.100 -0.169 0.000 0.951 12 R CB -0.342 29.812 30.300 -0.243 0.000 0.851 12 R HN 0.230 nan 8.270 nan 0.000 0.434 13 L N 1.653 122.694 121.223 -0.304 0.000 2.612 13 L HA 0.112 4.465 4.340 0.021 0.000 0.230 13 L C -0.049 176.751 176.870 -0.116 0.000 1.140 13 L CA 0.646 55.325 54.840 -0.269 0.000 0.896 13 L CB -0.712 41.082 42.059 -0.441 0.000 1.065 13 L HN 0.302 nan 8.230 nan 0.000 0.447 14 K N 0.211 120.572 120.400 -0.065 0.000 3.077 14 K HA -0.186 4.147 4.320 0.021 0.000 0.264 14 K C -0.043 176.564 176.600 0.011 0.000 1.008 14 K CA 0.699 56.974 56.287 -0.020 0.000 0.740 14 K CB -2.161 30.319 32.500 -0.034 0.000 1.273 14 K HN 0.334 nan 8.250 nan 0.000 0.477 15 I N 2.169 122.780 120.570 0.070 0.000 2.362 15 I HA 0.197 4.380 4.170 0.021 0.000 0.289 15 I C -1.717 174.436 176.117 0.059 0.000 0.994 15 I CA -2.417 58.949 61.300 0.111 0.000 1.158 15 I CB 1.808 39.953 38.000 0.241 0.000 1.315 15 I HN -0.129 nan 8.210 nan 0.000 0.451 16 P HA -0.008 nan 4.420 nan 0.000 0.264 16 P C -0.397 176.615 177.300 -0.480 0.000 1.183 16 P CA -0.202 62.799 63.100 -0.165 0.000 0.763 16 P CB 0.699 32.333 31.700 -0.110 0.000 0.807 17 A N 4.481 126.928 122.820 -0.621 0.000 2.524 17 A HA 0.326 4.659 4.320 0.021 0.000 0.250 17 A C 0.704 177.891 177.584 -0.661 0.000 1.078 17 A CA 0.485 51.828 52.037 -1.157 0.000 0.761 17 A CB -0.471 18.242 19.000 -0.477 0.000 1.012 17 A HN 0.709 nan 8.150 nan 0.000 0.500 18 K N 1.392 121.408 120.400 -0.641 0.000 2.672 18 K HA 0.409 4.741 4.320 0.021 0.000 0.295 18 K C -0.868 175.738 176.600 0.009 0.000 1.042 18 K CA -0.861 55.312 56.287 -0.190 0.000 0.869 18 K CB 0.748 33.173 32.500 -0.125 0.000 1.541 18 K HN 0.557 nan 8.250 nan 0.000 0.396 19 E N 1.542 121.765 120.200 0.038 0.000 2.344 19 E HA 0.119 4.482 4.350 0.021 0.000 0.270 19 E C -0.596 176.079 176.600 0.124 0.000 1.021 19 E CA -0.634 55.811 56.400 0.075 0.000 0.887 19 E CB 0.588 30.304 29.700 0.027 0.000 0.997 19 E HN 0.356 nan 8.360 nan 0.000 0.429 20 I N 5.208 125.879 120.570 0.168 0.000 2.321 20 I HA 0.130 4.312 4.170 0.021 0.000 0.291 20 I C 0.701 176.948 176.117 0.217 0.000 0.998 20 I CA -0.258 61.188 61.300 0.242 0.000 1.227 20 I CB 0.535 38.740 38.000 0.342 0.000 1.368 20 I HN 0.606 nan 8.210 nan 0.000 0.466 21 T N 1.998 116.680 114.554 0.214 0.000 2.919 21 T HA 0.368 4.731 4.350 0.021 0.000 0.282 21 T C 1.062 175.976 174.700 0.356 0.000 1.020 21 T CA -0.527 61.692 62.100 0.198 0.000 0.994 21 T CB 1.309 70.244 68.868 0.112 0.000 1.180 21 T HN 0.340 nan 8.240 nan 0.000 0.566 22 F N 1.882 121.902 119.950 0.116 0.000 2.091 22 F HA -0.152 4.387 4.527 0.020 0.000 0.299 22 F C 1.943 177.707 175.800 -0.060 0.000 1.103 22 F CA 1.943 59.906 58.000 -0.061 0.000 1.228 22 F CB -0.717 37.941 39.000 -0.569 0.000 0.984 22 F HN 0.498 nan 8.300 nan 0.000 0.477 23 N N 0.449 119.156 118.700 0.012 0.000 2.519 23 N HA -0.142 4.611 4.740 0.021 0.000 0.186 23 N C 0.989 176.450 175.510 -0.081 0.000 1.062 23 N CA 1.273 54.286 53.050 -0.061 0.000 0.910 23 N CB -0.548 37.984 38.487 0.076 0.000 0.958 23 N HN 0.471 nan 8.380 nan 0.000 0.445 24 D N -0.037 120.343 120.400 -0.034 0.000 2.339 24 D HA 0.088 4.741 4.640 0.021 0.000 0.217 24 D C 1.798 178.071 176.300 -0.044 0.000 1.050 24 D CA -0.037 53.969 54.000 0.010 0.000 0.856 24 D CB 0.396 41.261 40.800 0.108 0.000 0.922 24 D HN 0.275 nan 8.370 nan 0.000 0.518 25 L N 0.601 121.707 121.223 -0.194 0.000 2.141 25 L HA -0.169 4.184 4.340 0.021 0.000 0.209 25 L C 1.638 178.399 176.870 -0.181 0.000 1.094 25 L CA 1.182 55.871 54.840 -0.252 0.000 0.763 25 L CB -0.303 41.466 42.059 -0.483 0.000 0.908 25 L HN -0.104 nan 8.230 nan 0.000 0.437 26 D N -0.185 120.119 120.400 -0.160 0.000 2.097 26 D HA -0.251 4.402 4.640 0.021 0.000 0.195 26 D C 2.045 178.277 176.300 -0.113 0.000 0.989 26 D CA 1.294 55.217 54.000 -0.128 0.000 0.827 26 D CB -0.017 40.789 40.800 0.011 0.000 0.966 26 D HN 0.377 nan 8.370 nan 0.000 0.456 27 E N 0.491 120.660 120.200 -0.052 0.000 2.110 27 E HA -0.182 4.181 4.350 0.021 0.000 0.193 27 E C 1.881 178.473 176.600 -0.014 0.000 0.988 27 E CA 0.812 57.200 56.400 -0.021 0.000 0.804 27 E CB 0.086 29.797 29.700 0.020 0.000 0.745 27 E HN 0.146 nan 8.360 nan 0.000 0.458 28 I N 1.232 121.807 120.570 0.007 0.000 2.142 28 I HA -0.269 3.913 4.170 0.021 0.000 0.240 28 I C 2.562 178.670 176.117 -0.016 0.000 1.078 28 I CA 1.149 62.474 61.300 0.042 0.000 1.343 28 I CB -1.140 36.919 38.000 0.098 0.000 1.046 28 I HN 0.302 nan 8.210 nan 0.000 0.405 29 L N -0.041 121.144 121.223 -0.063 0.000 2.046 29 L HA -0.231 4.121 4.340 0.021 0.000 0.208 29 L C 2.621 179.431 176.870 -0.100 0.000 1.077 29 L CA 0.858 55.645 54.840 -0.087 0.000 0.747 29 L CB -0.654 41.321 42.059 -0.139 0.000 0.896 29 L HN 0.243 nan 8.230 nan 0.000 0.432 30 L N 0.313 121.465 121.223 -0.119 0.000 1.994 30 L HA -0.208 4.144 4.340 0.021 0.000 0.208 30 L C 2.089 178.912 176.870 -0.079 0.000 1.071 30 L CA 1.961 56.736 54.840 -0.108 0.000 0.745 30 L CB -0.770 41.226 42.059 -0.104 0.000 0.892 30 L HN 0.189 nan 8.230 nan 0.000 0.431 31 N N -0.762 117.894 118.700 -0.073 0.000 2.166 31 N HA -0.154 4.598 4.740 0.021 0.000 0.186 31 N C 1.807 177.258 175.510 -0.097 0.000 1.019 31 N CA 1.947 54.949 53.050 -0.081 0.000 0.856 31 N CB -0.340 38.096 38.487 -0.085 0.000 0.993 31 N HN 0.404 nan 8.380 nan 0.000 0.426 32 M N -0.355 119.187 119.600 -0.098 0.000 2.086 32 M HA -0.062 4.431 4.480 0.021 0.000 0.261 32 M C 2.199 178.470 176.300 -0.048 0.000 1.067 32 M CA 1.689 56.934 55.300 -0.092 0.000 1.116 32 M CB -0.652 31.918 32.600 -0.051 0.000 1.348 32 M HN 0.263 nan 8.290 nan 0.000 0.407 33 G N -0.118 108.657 108.800 -0.040 0.000 2.432 33 G HA2 -0.179 3.794 3.960 0.021 0.000 0.219 33 G HA3 -0.179 3.794 3.960 0.021 0.000 0.219 33 G C 1.432 176.328 174.900 -0.007 0.000 1.135 33 G CA 0.603 45.691 45.100 -0.020 0.000 0.767 33 G HN 0.277 nan 8.290 nan 0.000 0.550 34 M N -0.387 119.195 119.600 -0.029 0.000 2.447 34 M HA 0.330 4.822 4.480 0.021 0.000 0.264 34 M C 2.132 178.420 176.300 -0.019 0.000 1.095 34 M CA 0.687 55.971 55.300 -0.027 0.000 1.125 34 M CB -0.202 32.368 32.600 -0.050 0.000 1.389 34 M HN 0.280 nan 8.290 nan 0.000 0.459 35 I N -1.188 119.364 120.570 -0.030 0.000 3.673 35 I HA 0.058 4.241 4.170 0.021 0.000 0.281 35 I C 0.452 176.563 176.117 -0.011 0.000 1.182 35 I CA 0.065 61.345 61.300 -0.033 0.000 1.391 35 I CB 0.500 38.451 38.000 -0.081 0.000 1.383 35 I HN -0.053 nan 8.210 nan 0.000 0.456 36 L N 4.221 125.428 121.223 -0.027 0.000 2.363 36 L HA 0.257 4.610 4.340 0.021 0.000 0.286 36 L C -2.303 174.600 176.870 0.054 0.000 1.106 36 L CA -1.662 53.171 54.840 -0.012 0.000 0.859 36 L CB -0.268 41.764 42.059 -0.046 0.000 1.223 36 L HN -0.152 nan 8.230 nan 0.000 0.446 37 P HA -0.027 nan 4.420 nan 0.000 0.271 37 P C -0.738 176.615 177.300 0.088 0.000 1.218 37 P CA -0.160 63.020 63.100 0.132 0.000 0.780 37 P CB 0.404 32.168 31.700 0.107 0.000 0.901 38 F N 3.735 123.676 119.950 -0.015 0.000 2.390 38 F HA 0.340 4.880 4.527 0.021 0.000 0.361 38 F C 0.143 175.907 175.800 -0.061 0.000 1.124 38 F CA -0.117 57.860 58.000 -0.038 0.000 1.149 38 F CB 0.350 39.349 39.000 -0.002 0.000 1.160 38 F HN 0.340 nan 8.300 nan 0.000 0.501 39 E N 2.887 122.791 120.200 -0.493 0.000 2.430 39 E HA 0.302 4.665 4.350 0.021 0.000 0.279 39 E C -1.328 175.042 176.600 -0.382 0.000 1.003 39 E CA -0.956 55.232 56.400 -0.353 0.000 0.801 39 E CB 0.964 30.537 29.700 -0.211 0.000 1.313 39 E HN 0.373 nan 8.360 nan 0.000 0.459 40 N N 1.747 120.333 118.700 -0.190 0.000 2.365 40 N HA 0.113 4.866 4.740 0.021 0.000 0.257 40 N C 0.285 175.780 175.510 -0.026 0.000 1.287 40 N CA -0.249 52.740 53.050 -0.103 0.000 0.882 40 N CB -0.153 38.359 38.487 0.041 0.000 1.250 40 N HN 0.610 nan 8.380 nan 0.000 0.507 41 L N -0.373 120.828 121.223 -0.038 0.000 2.187 41 L HA -0.117 4.236 4.340 0.021 0.000 0.213 41 L C 1.208 178.083 176.870 0.008 0.000 1.100 41 L CA 1.261 56.102 54.840 0.003 0.000 0.765 41 L CB -0.314 41.746 42.059 0.002 0.000 0.904 41 L HN 0.058 nan 8.230 nan 0.000 0.437 42 D N 0.335 120.731 120.400 -0.006 0.000 2.149 42 D HA -0.089 4.563 4.640 0.021 0.000 0.201 42 D C 2.319 178.633 176.300 0.024 0.000 0.972 42 D CA 1.021 55.025 54.000 0.008 0.000 0.835 42 D CB 0.026 40.829 40.800 0.004 0.000 0.966 42 D HN 0.296 nan 8.370 nan 0.000 0.476 43 I N 0.387 120.977 120.570 0.032 0.000 2.226 43 I HA -0.241 3.941 4.170 0.021 0.000 0.245 43 I C 2.264 178.408 176.117 0.046 0.000 1.100 43 I CA 0.741 62.073 61.300 0.053 0.000 1.374 43 I CB -0.163 37.888 38.000 0.084 0.000 1.057 43 I HN 0.004 nan 8.210 nan 0.000 0.413 44 M N 0.347 119.971 119.600 0.041 0.000 2.117 44 M HA -0.127 4.366 4.480 0.021 0.000 0.262 44 M C 2.418 178.730 176.300 0.021 0.000 1.065 44 M CA 1.775 57.093 55.300 0.031 0.000 1.114 44 M CB -1.229 31.389 32.600 0.029 0.000 1.361 44 M HN 0.277 nan 8.290 nan 0.000 0.408 45 A N -0.702 122.131 122.820 0.022 0.000 2.208 45 A HA 0.377 4.709 4.320 0.021 0.000 0.209 45 A C 1.513 179.108 177.584 0.017 0.000 1.161 45 A CA 0.868 52.915 52.037 0.018 0.000 0.782 45 A CB -0.740 18.271 19.000 0.019 0.000 0.816 45 A HN 0.654 nan 8.150 nan 0.000 0.477 46 G N 0.060 108.872 108.800 0.021 0.000 2.272 46 G HA2 -0.186 3.787 3.960 0.021 0.000 0.280 46 G HA3 -0.186 3.787 3.960 0.021 0.000 0.280 46 G C 0.313 175.225 174.900 0.019 0.000 1.067 46 G CA 0.775 45.887 45.100 0.021 0.000 0.902 46 G HN 1.468 nan 8.290 nan 0.000 0.500 47 T N -1.917 112.649 114.554 0.020 0.000 3.624 47 T HA 0.610 4.973 4.350 0.021 0.000 0.244 47 T C 0.234 174.947 174.700 0.022 0.000 1.063 47 T CA -0.515 61.595 62.100 0.018 0.000 1.252 47 T CB 0.082 68.959 68.868 0.015 0.000 1.021 47 T HN 0.481 nan 8.240 nan 0.000 0.590 48 I N 1.833 122.419 120.570 0.027 0.000 2.312 48 I HA 0.408 4.591 4.170 0.021 0.000 0.291 48 I C 0.423 176.560 176.117 0.032 0.000 1.031 48 I CA -0.609 60.713 61.300 0.036 0.000 1.293 48 I CB 1.069 39.095 38.000 0.043 0.000 1.403 48 I HN 0.101 nan 8.210 nan 0.000 0.484 49 K N 5.186 125.608 120.400 0.037 0.000 2.139 49 K HA 0.385 4.717 4.320 0.021 0.000 0.243 49 K C -0.274 176.352 176.600 0.042 0.000 0.983 49 K CA -0.952 55.355 56.287 0.033 0.000 0.890 49 K CB 0.992 33.510 32.500 0.030 0.000 1.090 49 K HN 0.602 nan 8.250 nan 0.000 0.445 50 N N 1.314 120.035 118.700 0.035 0.000 2.444 50 N HA 0.035 4.787 4.740 0.021 0.000 0.255 50 N C -0.240 175.306 175.510 0.060 0.000 1.255 50 N CA -0.119 52.954 53.050 0.037 0.000 0.933 50 N CB 0.552 39.055 38.487 0.027 0.000 1.143 50 N HN 0.265 nan 8.380 nan 0.000 0.453 51 I N 0.605 121.220 120.570 0.075 0.000 2.441 51 I HA 0.162 4.344 4.170 0.021 0.000 0.287 51 I C 0.785 176.975 176.117 0.122 0.000 1.049 51 I CA 0.023 61.392 61.300 0.114 0.000 1.381 51 I CB 0.200 38.286 38.000 0.143 0.000 1.409 51 I HN 0.797 nan 8.210 nan 0.000 0.523 52 S N 5.102 120.882 115.700 0.133 0.000 2.567 52 S HA 0.339 4.822 4.470 0.021 0.000 0.270 52 S C 0.487 175.114 174.600 0.047 0.000 1.152 52 S CA -0.898 57.367 58.200 0.108 0.000 0.835 52 S CB 2.300 65.523 63.200 0.039 0.000 1.115 52 S HN 0.677 nan 8.310 nan 0.000 0.459 53 K N 1.624 121.892 120.400 -0.219 0.000 2.001 53 K HA -0.272 4.061 4.320 0.021 0.000 0.214 53 K C 1.851 178.350 176.600 -0.170 0.000 1.050 53 K CA 2.468 58.453 56.287 -0.503 0.000 0.934 53 K CB -0.733 31.210 32.500 -0.927 0.000 0.718 53 K HN 0.692 nan 8.250 nan 0.000 0.443 54 N N 0.581 119.204 118.700 -0.128 0.000 2.069 54 N HA -0.198 4.554 4.740 0.021 0.000 0.191 54 N C 1.529 177.029 175.510 -0.016 0.000 1.031 54 N CA 2.094 55.109 53.050 -0.057 0.000 0.852 54 N CB -0.196 38.265 38.487 -0.044 0.000 1.018 54 N HN 0.260 nan 8.380 nan 0.000 0.423 55 N N 0.053 118.753 118.700 0.001 0.000 2.223 55 N HA -0.083 4.670 4.740 0.021 0.000 0.185 55 N C 1.636 177.166 175.510 0.034 0.000 1.016 55 N CA 0.767 53.830 53.050 0.021 0.000 0.863 55 N CB -0.287 38.221 38.487 0.034 0.000 0.983 55 N HN 0.367 nan 8.380 nan 0.000 0.429 56 L N 0.023 121.278 121.223 0.053 0.000 2.027 56 L HA -0.077 4.275 4.340 0.021 0.000 0.206 56 L C 2.186 179.091 176.870 0.058 0.000 1.074 56 L CA 0.651 55.537 54.840 0.076 0.000 0.745 56 L CB -0.422 41.726 42.059 0.148 0.000 0.898 56 L HN -0.046 nan 8.230 nan 0.000 0.433 57 V N -0.144 119.797 119.914 0.046 0.000 2.343 57 V HA -0.281 3.852 4.120 0.021 0.000 0.247 57 V C 2.513 178.622 176.094 0.024 0.000 1.051 57 V CA 1.950 64.276 62.300 0.042 0.000 1.036 57 V CB -0.418 31.421 31.823 0.027 0.000 0.654 57 V HN 0.422 nan 8.190 nan 0.000 0.451 58 E N 0.636 120.845 120.200 0.016 0.000 2.031 58 E HA -0.228 4.135 4.350 0.021 0.000 0.193 58 E C 2.230 178.834 176.600 0.006 0.000 0.994 58 E CA 1.893 58.299 56.400 0.010 0.000 0.800 58 E CB -0.272 29.433 29.700 0.008 0.000 0.752 58 E HN 0.551 nan 8.360 nan 0.000 0.447 59 K N -0.581 119.824 120.400 0.008 0.000 1.980 59 K HA -0.095 4.238 4.320 0.021 0.000 0.208 59 K C 2.003 178.598 176.600 -0.010 0.000 1.043 59 K CA 1.305 57.591 56.287 -0.000 0.000 0.938 59 K CB -0.209 32.291 32.500 -0.000 0.000 0.724 59 K HN 0.105 nan 8.250 nan 0.000 0.438 60 L N 1.075 122.294 121.223 -0.007 0.000 2.217 60 L HA -0.049 4.304 4.340 0.021 0.000 0.211 60 L C 1.983 178.831 176.870 -0.037 0.000 1.107 60 L CA 1.103 55.930 54.840 -0.022 0.000 0.783 60 L CB -0.169 41.881 42.059 -0.013 0.000 0.919 60 L HN 0.238 nan 8.230 nan 0.000 0.442 61 L N -2.049 119.161 121.223 -0.022 0.000 2.379 61 L HA 0.069 4.422 4.340 0.021 0.000 0.190 61 L C 2.237 179.091 176.870 -0.026 0.000 1.111 61 L CA 0.450 55.266 54.840 -0.039 0.000 0.820 61 L CB -0.400 41.650 42.059 -0.015 0.000 1.046 61 L HN 0.010 nan 8.230 nan 0.000 0.485 62 I N 0.191 120.756 120.570 -0.008 0.000 2.142 62 I HA -0.276 3.907 4.170 0.021 0.000 0.240 62 I C 1.986 178.099 176.117 -0.008 0.000 1.078 62 I CA 1.526 62.824 61.300 -0.004 0.000 1.343 62 I CB -0.213 37.789 38.000 0.003 0.000 1.046 62 I HN 0.353 nan 8.210 nan 0.000 0.405 63 Q N 0.959 120.754 119.800 -0.008 0.000 2.365 63 Q HA 0.040 4.393 4.340 0.021 0.000 0.203 63 Q C -0.242 175.750 176.000 -0.012 0.000 0.929 63 Q CA -0.008 55.790 55.803 -0.008 0.000 0.948 63 Q CB 0.127 28.862 28.738 -0.005 0.000 1.043 63 Q HN 0.296 nan 8.270 nan 0.000 0.505 64 K N 1.337 121.725 120.400 -0.019 0.000 3.311 64 K HA -0.212 4.121 4.320 0.021 0.000 0.270 64 K C -0.319 176.269 176.600 -0.020 0.000 0.927 64 K CA 0.481 56.754 56.287 -0.024 0.000 0.706 64 K CB -0.758 31.730 32.500 -0.020 0.000 1.418 64 K HN 0.167 nan 8.250 nan 0.000 0.459 65 R N -0.537 119.948 120.500 -0.025 0.000 2.843 65 R HA 0.576 4.929 4.340 0.021 0.000 0.232 65 R C 0.971 177.247 176.300 -0.040 0.000 1.305 65 R CA -0.025 56.058 56.100 -0.029 0.000 1.096 65 R CB 1.136 31.416 30.300 -0.032 0.000 1.455 65 R HN 0.289 nan 8.270 nan 0.000 0.520 66 G N -1.599 107.166 108.800 -0.057 0.000 3.122 66 G HA2 0.670 4.643 3.960 0.021 0.000 0.180 66 G HA3 0.670 4.643 3.960 0.021 0.000 0.180 66 G C -0.660 174.163 174.900 -0.127 0.000 1.279 66 G CA -0.162 44.894 45.100 -0.073 0.000 0.987 66 G HN 0.690 nan 8.290 nan 0.000 0.589 67 G N -2.039 106.641 108.800 -0.201 0.000 2.320 67 G HA2 0.449 4.422 3.960 0.021 0.000 0.296 67 G HA3 0.449 4.422 3.960 0.021 0.000 0.296 67 G C -1.284 173.284 174.900 -0.554 0.000 1.306 67 G CA -0.851 44.054 45.100 -0.325 0.000 0.836 67 G HN 0.561 nan 8.290 nan 0.000 0.517 68 L N 0.215 120.992 121.223 -0.744 0.000 2.472 68 L HA 0.270 4.622 4.340 0.021 0.000 0.256 68 L C 2.690 179.214 176.870 -0.575 0.000 1.111 68 L CA -0.403 53.860 54.840 -0.962 0.000 0.800 68 L CB 1.204 42.602 42.059 -1.101 0.000 1.286 68 L HN 1.019 nan 8.230 nan 0.000 0.479 69 C N -1.076 118.095 119.300 -0.214 0.000 2.385 69 C HA -0.261 4.211 4.460 0.021 0.000 0.275 69 C C 2.583 177.528 174.990 -0.075 0.000 1.207 69 C CA 1.180 60.227 59.018 0.049 0.000 1.760 69 C CB -1.662 26.286 27.740 0.346 0.000 2.051 69 C HN 0.841 nan 8.230 nan 0.000 0.467 70 Y N 1.895 122.179 120.300 -0.027 0.000 2.483 70 Y HA 0.136 4.698 4.550 0.021 0.000 0.291 70 Y C 2.072 177.946 175.900 -0.042 0.000 1.143 70 Y CA 1.392 59.457 58.100 -0.058 0.000 1.289 70 Y CB -1.124 37.296 38.460 -0.068 0.000 0.983 70 Y HN 0.435 nan 8.280 nan 0.000 0.556 71 E N 0.740 120.742 120.200 -0.329 0.000 2.099 71 E HA 0.027 4.390 4.350 0.021 0.000 0.191 71 E C 2.071 178.638 176.600 -0.055 0.000 0.962 71 E CA 0.599 56.913 56.400 -0.142 0.000 0.826 71 E CB -0.167 29.381 29.700 -0.253 0.000 0.788 71 E HN 0.401 nan 8.360 nan 0.000 0.461 72 L N 1.581 122.750 121.223 -0.089 0.000 2.012 72 L HA -0.207 4.146 4.340 0.021 0.000 0.210 72 L C 2.047 178.937 176.870 0.034 0.000 1.073 72 L CA 0.979 55.817 54.840 -0.004 0.000 0.748 72 L CB -0.427 41.644 42.059 0.020 0.000 0.891 72 L HN 0.145 nan 8.230 nan 0.000 0.431 73 N N -0.906 117.798 118.700 0.008 0.000 2.409 73 N HA -0.086 4.667 4.740 0.021 0.000 0.179 73 N C 2.006 177.521 175.510 0.009 0.000 1.032 73 N CA 0.891 53.940 53.050 -0.003 0.000 0.898 73 N CB 0.044 38.491 38.487 -0.067 0.000 0.971 73 N HN 0.160 nan 8.380 nan 0.000 0.441 74 S N 1.028 116.737 115.700 0.015 0.000 2.371 74 S HA -0.027 4.456 4.470 0.021 0.000 0.224 74 S C 1.862 176.522 174.600 0.101 0.000 1.029 74 S CA 0.325 58.525 58.200 -0.001 0.000 0.978 74 S CB -0.130 63.101 63.200 0.051 0.000 0.833 74 S HN 0.202 nan 8.310 nan 0.000 0.466 75 L N 1.771 123.100 121.223 0.176 0.000 1.994 75 L HA 0.001 4.354 4.340 0.021 0.000 0.208 75 L C 2.064 179.043 176.870 0.182 0.000 1.071 75 L CA 1.534 56.530 54.840 0.259 0.000 0.745 75 L CB -0.797 41.396 42.059 0.223 0.000 0.892 75 L HN 0.288 nan 8.230 nan 0.000 0.431 76 L N -1.216 120.081 121.223 0.123 0.000 2.079 76 L HA -0.239 4.113 4.340 0.021 0.000 0.210 76 L C 2.391 179.263 176.870 0.004 0.000 1.081 76 L CA 2.024 56.889 54.840 0.042 0.000 0.752 76 L CB -1.102 40.990 42.059 0.055 0.000 0.896 76 L HN 0.547 nan 8.230 nan 0.000 0.433 77 Y N -0.883 119.355 120.300 -0.102 0.000 2.097 77 Y HA -0.344 4.220 4.550 0.024 0.000 0.282 77 Y C 2.304 178.128 175.900 -0.126 0.000 1.152 77 Y CA 2.160 60.158 58.100 -0.170 0.000 1.136 77 Y CB -0.846 37.435 38.460 -0.298 0.000 0.975 77 Y HN 0.256 nan 8.280 nan 0.000 0.498 78 Y N -0.727 119.482 120.300 -0.152 0.000 2.165 78 Y HA -0.267 4.298 4.550 0.026 0.000 0.286 78 Y C 2.438 178.184 175.900 -0.258 0.000 1.155 78 Y CA 1.785 59.743 58.100 -0.236 0.000 1.164 78 Y CB -1.420 37.041 38.460 0.001 0.000 0.978 78 Y HN 0.330 nan 8.280 nan 0.000 0.513 79 F N 0.169 119.974 119.950 -0.241 0.000 2.069 79 F HA -0.232 4.303 4.527 0.014 0.000 0.298 79 F C 1.999 177.593 175.800 -0.343 0.000 1.113 79 F CA 1.535 59.255 58.000 -0.466 0.000 1.214 79 F CB -0.704 37.658 39.000 -1.063 0.000 0.978 79 F HN -0.065 nan 8.300 nan 0.000 0.474 80 L N -0.590 120.433 121.223 -0.333 0.000 2.191 80 L HA -0.250 4.102 4.340 0.021 0.000 0.212 80 L C 2.483 179.259 176.870 -0.157 0.000 1.103 80 L CA 0.742 55.428 54.840 -0.256 0.000 0.769 80 L CB -0.629 41.290 42.059 -0.233 0.000 0.908 80 L HN 0.244 nan 8.230 nan 0.000 0.438 81 M N -0.586 118.829 119.600 -0.309 0.000 2.132 81 M HA -0.171 4.321 4.480 0.021 0.000 0.263 81 M C 1.788 177.977 176.300 -0.185 0.000 1.065 81 M CA 1.579 56.725 55.300 -0.256 0.000 1.122 81 M CB -0.958 31.405 32.600 -0.394 0.000 1.365 81 M HN 0.158 nan 8.290 nan 0.000 0.411 82 D N -0.256 120.003 120.400 -0.235 0.000 2.178 82 D HA -0.113 4.540 4.640 0.021 0.000 0.201 82 D C 1.876 178.029 176.300 -0.246 0.000 0.980 82 D CA 0.982 54.852 54.000 -0.217 0.000 0.842 82 D CB -0.211 40.445 40.800 -0.240 0.000 0.948 82 D HN 0.353 nan 8.370 nan 0.000 0.472 83 C N -0.471 118.633 119.300 -0.327 0.000 2.576 83 C HA 0.332 4.805 4.460 0.021 0.000 0.267 83 C C 1.746 176.610 174.990 -0.209 0.000 1.364 83 C CA 0.484 59.355 59.018 -0.246 0.000 1.723 83 C CB -0.941 26.675 27.740 -0.206 0.000 1.778 83 C HN 0.558 nan 8.230 nan 0.000 0.572 84 G N 0.011 108.716 108.800 -0.158 0.000 2.137 84 G HA2 -0.238 3.735 3.960 0.021 0.000 0.237 84 G HA3 -0.238 3.735 3.960 0.021 0.000 0.237 84 G C -0.136 174.642 174.900 -0.204 0.000 1.002 84 G CA -0.403 44.593 45.100 -0.174 0.000 0.702 84 G HN 0.429 nan 8.290 nan 0.000 0.515 85 F N 0.215 120.116 119.950 -0.081 0.000 2.370 85 F HA 0.499 5.037 4.527 0.019 0.000 0.324 85 F C 1.315 177.127 175.800 0.021 0.000 1.116 85 F CA -0.305 57.685 58.000 -0.016 0.000 1.123 85 F CB 0.878 39.858 39.000 -0.033 0.000 1.238 85 F HN 0.038 nan 8.300 nan 0.000 0.536 86 Q N 2.379 122.356 119.800 0.295 0.000 2.472 86 Q HA 0.414 4.767 4.340 0.021 0.000 0.227 86 Q C -0.970 175.208 176.000 0.297 0.000 1.156 86 Q CA -0.506 55.451 55.803 0.256 0.000 0.924 86 Q CB 0.785 29.688 28.738 0.275 0.000 1.354 86 Q HN 0.495 nan 8.270 nan 0.000 0.525 87 V N -0.249 119.826 119.914 0.268 0.000 3.040 87 V HA 0.833 4.965 4.120 0.021 0.000 0.312 87 V C -1.080 175.276 176.094 0.437 0.000 1.115 87 V CA -1.111 61.345 62.300 0.261 0.000 0.998 87 V CB 1.468 33.382 31.823 0.153 0.000 1.042 87 V HN 0.599 nan 8.190 nan 0.000 0.433 88 Y N -0.563 119.859 120.300 0.203 0.000 2.624 88 Y HA 0.788 5.350 4.550 0.020 0.000 0.334 88 Y C -0.883 174.993 175.900 -0.040 0.000 1.155 88 Y CA -1.440 56.718 58.100 0.096 0.000 1.046 88 Y CB 1.430 39.915 38.460 0.043 0.000 1.316 88 Y HN 0.679 nan 8.280 nan 0.000 0.457 89 K N 2.204 122.536 120.400 -0.114 0.000 2.110 89 K HA 0.736 5.069 4.320 0.021 0.000 0.263 89 K C -0.895 175.672 176.600 -0.056 0.000 0.975 89 K CA -0.985 55.179 56.287 -0.204 0.000 0.895 89 K CB 2.300 34.595 32.500 -0.343 0.000 1.060 89 K HN 0.721 nan 8.250 nan 0.000 0.448 90 V N -1.989 117.859 119.914 -0.109 0.000 3.114 90 V HA 0.807 4.939 4.120 0.021 0.000 0.308 90 V C -0.769 175.276 176.094 -0.081 0.000 1.168 90 V CA -1.189 61.103 62.300 -0.014 0.000 1.015 90 V CB 1.621 33.493 31.823 0.081 0.000 1.050 90 V HN 0.867 nan 8.190 nan 0.000 0.433 91 A N 1.292 124.100 122.820 -0.020 0.000 2.286 91 A HA 0.994 5.326 4.320 0.021 0.000 0.286 91 A C 0.424 178.012 177.584 0.008 0.000 1.097 91 A CA 0.102 52.116 52.037 -0.039 0.000 0.821 91 A CB 0.856 19.851 19.000 -0.009 0.000 1.076 91 A HN 2.281 nan 8.150 nan 0.000 0.490 92 G N -0.988 107.804 108.800 -0.014 0.000 2.672 92 G HA2 0.590 4.563 3.960 0.021 0.000 0.292 92 G HA3 0.590 4.563 3.960 0.021 0.000 0.292 92 G C -1.148 173.831 174.900 0.132 0.000 1.375 92 G CA -0.376 44.775 45.100 0.085 0.000 0.890 92 G HN 0.752 nan 8.290 nan 0.000 0.476 93 T N 0.653 115.340 114.554 0.221 0.000 2.847 93 T HA 0.491 4.853 4.350 0.021 0.000 0.291 93 T C 0.015 175.002 174.700 0.478 0.000 0.998 93 T CA -0.298 61.953 62.100 0.251 0.000 0.967 93 T CB 1.565 70.488 68.868 0.092 0.000 0.954 93 T HN 0.422 nan 8.240 nan 0.000 0.441 94 V N 3.338 123.505 119.914 0.422 0.000 2.834 94 V HA 0.314 4.446 4.120 0.021 0.000 0.301 94 V C -0.468 175.941 176.094 0.526 0.000 1.066 94 V CA -0.683 61.891 62.300 0.456 0.000 1.052 94 V CB 0.683 32.685 31.823 0.299 0.000 1.021 94 V HN 0.787 nan 8.190 nan 0.000 0.480 95 Y N 2.367 122.809 120.300 0.236 0.000 2.330 95 Y HA 0.364 4.926 4.550 0.021 0.000 0.336 95 Y C 0.138 176.012 175.900 -0.042 0.000 1.036 95 Y CA -1.054 56.988 58.100 -0.096 0.000 1.125 95 Y CB 1.274 39.454 38.460 -0.466 0.000 1.194 95 Y HN 0.693 nan 8.280 nan 0.000 0.469 96 D N 6.962 126.987 120.400 -0.625 0.000 2.365 96 D HA 0.047 4.700 4.640 0.021 0.000 0.237 96 D C 1.005 177.004 176.300 -0.501 0.000 1.190 96 D CA -0.228 53.539 54.000 -0.388 0.000 0.867 96 D CB 0.887 41.518 40.800 -0.282 0.000 1.050 96 D HN 0.667 nan 8.370 nan 0.000 0.491 97 L N 3.219 124.290 121.223 -0.254 0.000 2.141 97 L HA -0.107 4.246 4.340 0.021 0.000 0.209 97 L C 1.342 178.087 176.870 -0.208 0.000 1.094 97 L CA 1.201 55.919 54.840 -0.203 0.000 0.763 97 L CB -2.035 39.862 42.059 -0.270 0.000 0.908 97 L HN 0.313 nan 8.230 nan 0.000 0.437 98 Y N 1.338 121.595 120.300 -0.071 0.000 2.220 98 Y HA -0.045 4.518 4.550 0.021 0.000 0.291 98 Y C 2.068 177.928 175.900 -0.068 0.000 1.129 98 Y CA 1.270 59.339 58.100 -0.053 0.000 1.161 98 Y CB -0.287 38.147 38.460 -0.042 0.000 0.997 98 Y HN 0.297 nan 8.280 nan 0.000 0.522 99 D N -0.364 120.063 120.400 0.044 0.000 2.424 99 D HA 0.063 4.715 4.640 0.021 0.000 0.220 99 D C -0.688 175.553 176.300 -0.100 0.000 1.150 99 D CA 0.014 54.003 54.000 -0.018 0.000 0.831 99 D CB -0.600 40.190 40.800 -0.017 0.000 0.981 99 D HN 0.313 nan 8.370 nan 0.000 0.500 100 N N 2.298 120.902 118.700 -0.161 0.000 2.629 100 N HA -0.258 4.494 4.740 0.021 0.000 0.278 100 N C -0.669 174.673 175.510 -0.279 0.000 1.102 100 N CA 0.875 53.826 53.050 -0.165 0.000 0.759 100 N CB -0.852 37.652 38.487 0.028 0.000 0.911 100 N HN 0.487 nan 8.380 nan 0.000 0.553 101 K N -1.660 118.270 120.400 -0.783 0.000 2.642 101 K HA 0.415 4.748 4.320 0.021 0.000 0.290 101 K C -1.571 174.641 176.600 -0.646 0.000 1.006 101 K CA -1.084 54.925 56.287 -0.463 0.000 0.869 101 K CB 0.826 33.242 32.500 -0.141 0.000 1.499 101 K HN 0.058 nan 8.250 nan 0.000 0.403 102 W N 2.140 123.409 121.300 -0.052 0.000 2.261 102 W HA 0.345 5.017 4.660 0.021 0.000 0.323 102 W C 0.519 177.033 176.519 -0.008 0.000 1.243 102 W CA -0.443 56.933 57.345 0.051 0.000 1.210 102 W CB 0.806 30.363 29.460 0.162 0.000 1.149 102 W HN 0.219 nan 8.180 nan 0.000 0.562 103 K N 2.734 123.292 120.400 0.263 0.000 2.136 103 K HA 0.246 4.579 4.320 0.021 0.000 0.237 103 K C -2.119 174.557 176.600 0.127 0.000 1.048 103 K CA -1.689 54.682 56.287 0.140 0.000 0.880 103 K CB -0.662 31.933 32.500 0.157 0.000 1.105 103 K HN 0.076 nan 8.250 nan 0.000 0.507 104 P HA -0.068 nan 4.420 nan 0.000 0.264 104 P C -0.829 176.482 177.300 0.019 0.000 1.179 104 P CA 0.301 63.330 63.100 -0.118 0.000 0.763 104 P CB 0.248 31.720 31.700 -0.381 0.000 0.806 105 D N 3.148 123.562 120.400 0.024 0.000 2.533 105 D HA -0.054 4.598 4.640 0.021 0.000 0.236 105 D C 0.326 176.646 176.300 0.033 0.000 1.137 105 D CA 1.036 55.050 54.000 0.024 0.000 0.867 105 D CB -0.294 40.515 40.800 0.015 0.000 1.170 105 D HN 0.423 nan 8.370 nan 0.000 0.474 106 D N 1.684 122.107 120.400 0.039 0.000 2.723 106 D HA -0.143 4.509 4.640 0.021 0.000 0.236 106 D C 0.968 177.301 176.300 0.055 0.000 1.138 106 D CA 1.089 55.112 54.000 0.039 0.000 0.676 106 D CB -1.326 39.480 40.800 0.011 0.000 1.069 106 D HN 0.625 nan 8.370 nan 0.000 0.430 107 G N -0.631 108.232 108.800 0.105 0.000 3.383 107 G HA2 0.117 4.089 3.960 0.021 0.000 0.251 107 G HA3 0.117 4.089 3.960 0.021 0.000 0.251 107 G C 0.220 175.246 174.900 0.210 0.000 1.203 107 G CA -0.055 45.132 45.100 0.145 0.000 0.852 107 G HN 0.409 nan 8.290 nan 0.000 0.531 108 H N -0.988 118.084 119.070 0.003 0.000 2.996 108 H HA 0.632 5.201 4.556 0.021 0.000 0.368 108 H C -1.638 173.620 175.328 -0.117 0.000 1.185 108 H CA -0.906 55.092 56.048 -0.083 0.000 1.160 108 H CB 2.157 31.759 29.762 -0.266 0.000 1.820 108 H HN -0.109 nan 8.280 nan 0.000 0.547 109 V N 6.285 125.963 119.914 -0.393 0.000 2.577 109 V HA 0.453 4.585 4.120 0.021 0.000 0.303 109 V C 0.001 175.698 176.094 -0.661 0.000 1.042 109 V CA -0.548 61.511 62.300 -0.400 0.000 0.872 109 V CB 1.277 33.026 31.823 -0.122 0.000 0.998 109 V HN 0.734 nan 8.190 nan 0.000 0.423 110 I N 1.988 122.208 120.570 -0.584 0.000 3.239 110 I HA 0.722 4.905 4.170 0.021 0.000 0.314 110 I C -1.143 174.778 176.117 -0.327 0.000 1.126 110 I CA -1.200 59.798 61.300 -0.503 0.000 0.973 110 I CB 2.582 40.208 38.000 -0.624 0.000 1.252 110 I HN 0.381 nan 8.210 nan 0.000 0.463 111 I N 3.020 123.439 120.570 -0.252 0.000 2.441 111 I HA 0.420 4.603 4.170 0.021 0.000 0.295 111 I C -0.768 175.214 176.117 -0.226 0.000 0.994 111 I CA -0.810 60.368 61.300 -0.204 0.000 1.144 111 I CB 2.038 39.981 38.000 -0.096 0.000 1.314 111 I HN 0.316 nan 8.210 nan 0.000 0.445 112 I N 6.556 126.896 120.570 -0.384 0.000 2.362 112 I HA 0.364 4.546 4.170 0.021 0.000 0.289 112 I C -0.522 175.463 176.117 -0.221 0.000 0.994 112 I CA -0.640 60.444 61.300 -0.359 0.000 1.158 112 I CB 1.525 39.075 38.000 -0.750 0.000 1.315 112 I HN 0.334 nan 8.210 nan 0.000 0.451 113 L N 7.268 128.513 121.223 0.036 0.000 2.322 113 L HA 0.504 4.856 4.340 0.021 0.000 0.281 113 L C -0.875 176.171 176.870 0.293 0.000 1.014 113 L CA -0.246 54.697 54.840 0.172 0.000 0.815 113 L CB 1.403 43.558 42.059 0.159 0.000 1.247 113 L HN 0.521 nan 8.230 nan 0.000 0.421 114 H N 3.062 122.266 119.070 0.224 0.000 2.504 114 H HA 0.545 5.113 4.556 0.021 0.000 0.322 114 H C -1.599 173.889 175.328 0.266 0.000 1.055 114 H CA -0.151 56.017 56.048 0.200 0.000 1.231 114 H CB 0.532 30.378 29.762 0.139 0.000 1.417 114 H HN 0.787 nan 8.280 nan 0.000 0.472 115 H N 3.721 122.660 119.070 -0.218 0.000 2.934 115 H HA 0.249 4.818 4.556 0.021 0.000 0.340 115 H C -0.514 174.641 175.328 -0.288 0.000 1.008 115 H CA -0.608 55.327 56.048 -0.188 0.000 1.317 115 H CB 0.342 29.974 29.762 -0.216 0.000 1.670 115 H HN 0.995 nan 8.280 nan 0.000 0.516 116 N N 5.257 123.509 118.700 -0.745 0.000 2.714 116 N HA -0.261 4.491 4.740 0.021 0.000 0.253 116 N C -0.562 174.740 175.510 -0.348 0.000 1.024 116 N CA 0.797 53.513 53.050 -0.555 0.000 0.726 116 N CB -0.349 37.734 38.487 -0.674 0.000 0.908 116 N HN 0.860 nan 8.380 nan 0.000 0.542 117 K N -2.853 117.342 120.400 -0.341 0.000 3.407 117 K HA -0.231 4.102 4.320 0.021 0.000 0.312 117 K C -0.568 175.886 176.600 -0.244 0.000 1.302 117 K CA 1.295 57.468 56.287 -0.190 0.000 0.931 117 K CB -0.861 31.598 32.500 -0.069 0.000 1.257 117 K HN 0.487 nan 8.250 nan 0.000 0.454 118 K N 0.895 121.048 120.400 -0.412 0.000 2.375 118 K HA 0.321 4.654 4.320 0.021 0.000 0.249 118 K C -0.976 175.455 176.600 -0.282 0.000 0.942 118 K CA -0.968 55.154 56.287 -0.275 0.000 0.806 118 K CB 1.737 34.116 32.500 -0.201 0.000 1.227 118 K HN -0.076 nan 8.250 nan 0.000 0.430 119 D N 1.067 121.256 120.400 -0.351 0.000 2.163 119 D HA 0.370 5.022 4.640 0.021 0.000 0.248 119 D C -0.988 175.082 176.300 -0.383 0.000 1.035 119 D CA 0.023 53.778 54.000 -0.409 0.000 0.872 119 D CB 0.955 41.099 40.800 -1.092 0.000 1.183 119 D HN 0.256 nan 8.370 nan 0.000 0.445 120 Y N -0.513 119.822 120.300 0.058 0.000 2.524 120 Y HA 0.382 4.945 4.550 0.022 0.000 0.347 120 Y C -0.071 176.025 175.900 0.327 0.000 1.005 120 Y CA -1.093 57.197 58.100 0.316 0.000 1.025 120 Y CB 1.506 40.128 38.460 0.270 0.000 1.275 120 Y HN -0.008 nan 8.280 nan 0.000 0.460 121 V N 4.702 124.901 119.914 0.474 0.000 2.465 121 V HA 0.342 4.475 4.120 0.021 0.000 0.279 121 V C -0.449 175.721 176.094 0.127 0.000 1.045 121 V CA -0.519 61.906 62.300 0.207 0.000 0.938 121 V CB 0.981 32.835 31.823 0.052 0.000 0.986 121 V HN 0.441 nan 8.190 nan 0.000 0.467 122 I N 4.512 125.095 120.570 0.021 0.000 2.382 122 I HA 0.478 4.661 4.170 0.021 0.000 0.285 122 I C -0.600 175.487 176.117 -0.050 0.000 1.007 122 I CA -0.359 60.929 61.300 -0.020 0.000 1.142 122 I CB 1.428 39.390 38.000 -0.064 0.000 1.289 122 I HN 0.569 nan 8.210 nan 0.000 0.453 123 D N 5.343 125.732 120.400 -0.020 0.000 2.575 123 D HA 0.580 5.233 4.640 0.021 0.000 0.250 123 D C -0.083 176.238 176.300 0.034 0.000 1.279 123 D CA -0.280 53.721 54.000 0.002 0.000 0.925 123 D CB 2.129 42.974 40.800 0.075 0.000 1.261 123 D HN 0.582 nan 8.370 nan 0.000 0.567 124 A N 2.364 125.208 122.820 0.040 0.000 2.538 124 A HA 0.498 4.831 4.320 0.021 0.000 0.269 124 A C 1.193 178.841 177.584 0.108 0.000 1.231 124 A CA 0.245 52.313 52.037 0.051 0.000 0.948 124 A CB 0.419 19.438 19.000 0.032 0.000 1.110 124 A HN 0.486 nan 8.150 nan 0.000 0.529 125 G N -2.053 106.851 108.800 0.174 0.000 3.377 125 G HA2 0.221 4.194 3.960 0.021 0.000 0.257 125 G HA3 0.221 4.194 3.960 0.021 0.000 0.257 125 G C 0.461 175.528 174.900 0.278 0.000 1.038 125 G CA -0.086 45.173 45.100 0.265 0.000 0.809 125 G HN 0.443 nan 8.290 nan 0.000 0.526 126 F N 1.906 121.854 119.950 -0.003 0.000 2.740 126 F HA 0.359 4.898 4.527 0.021 0.000 0.294 126 F C 1.767 177.389 175.800 -0.298 0.000 1.225 126 F CA -0.143 57.781 58.000 -0.126 0.000 1.426 126 F CB 0.144 39.186 39.000 0.069 0.000 1.021 126 F HN 0.341 nan 8.300 nan 0.000 0.508 127 A N 0.799 123.355 122.820 -0.441 0.000 5.078 127 A HA -0.481 3.852 4.320 0.021 0.000 0.342 127 A C 1.821 179.107 177.584 -0.498 0.000 1.749 127 A CA 2.391 53.949 52.037 -0.799 0.000 0.700 127 A CB -2.209 16.026 19.000 -1.276 0.000 1.446 127 A HN 0.718 nan 8.150 nan 0.000 0.395 128 S N -0.917 114.362 115.700 -0.702 0.000 2.524 128 S HA 0.117 4.599 4.470 0.021 0.000 0.216 128 S C 0.777 174.941 174.600 -0.727 0.000 0.987 128 S CA 0.865 58.588 58.200 -0.795 0.000 0.909 128 S CB -0.245 62.256 63.200 -1.166 0.000 0.781 128 S HN 0.771 nan 8.310 nan 0.000 0.521 129 H N 1.868 120.663 119.070 -0.458 0.000 2.557 129 H HA 0.419 4.987 4.556 0.021 0.000 0.236 129 H C -0.560 174.671 175.328 -0.161 0.000 1.676 129 H CA -0.342 55.511 56.048 -0.326 0.000 1.197 129 H CB -0.475 28.745 29.762 -0.902 0.000 1.604 129 H HN 0.378 nan 8.280 nan 0.000 0.509 130 L N 1.962 123.138 121.223 -0.078 0.000 2.281 130 L HA 0.174 4.527 4.340 0.021 0.000 0.285 130 L C -1.323 175.396 176.870 -0.252 0.000 1.074 130 L CA -1.757 53.014 54.840 -0.115 0.000 0.817 130 L CB 1.465 43.477 42.059 -0.079 0.000 1.168 130 L HN 0.012 nan 8.230 nan 0.000 0.434 131 P HA -0.060 nan 4.420 nan 0.000 0.219 131 P C 0.840 178.079 177.300 -0.101 0.000 1.150 131 P CA 0.714 63.563 63.100 -0.418 0.000 0.814 131 P CB 0.232 31.727 31.700 -0.341 0.000 0.787 132 L N -3.860 117.259 121.223 -0.175 0.000 4.496 132 L HA -0.237 4.115 4.340 0.021 0.000 0.419 132 L C -0.258 176.227 176.870 -0.642 0.000 1.139 132 L CA 0.709 55.352 54.840 -0.328 0.000 0.975 132 L CB -2.230 39.631 42.059 -0.330 0.000 2.099 132 L HN 0.388 nan 8.230 nan 0.000 0.818 133 H N -2.874 116.177 119.070 -0.031 0.000 3.064 133 H HA 0.376 4.945 4.556 0.021 0.000 0.352 133 H C -2.533 172.789 175.328 -0.009 0.000 1.260 133 H CA -1.617 54.410 56.048 -0.035 0.000 1.160 133 H CB 1.644 31.419 29.762 0.022 0.000 1.879 133 H HN -0.292 nan 8.280 nan 0.000 0.544 134 P HA 0.036 nan 4.420 nan 0.000 0.268 134 P C -0.388 177.119 177.300 0.345 0.000 1.205 134 P CA -0.222 62.968 63.100 0.150 0.000 0.771 134 P CB 0.705 32.390 31.700 -0.025 0.000 0.858 135 V N 5.793 125.921 119.914 0.356 0.000 2.328 135 V HA 0.284 4.417 4.120 0.021 0.000 0.278 135 V C -1.894 174.418 176.094 0.364 0.000 1.021 135 V CA -2.055 60.438 62.300 0.322 0.000 0.838 135 V CB 1.077 33.030 31.823 0.217 0.000 0.999 135 V HN 0.556 nan 8.190 nan 0.000 0.447 136 P HA 0.139 nan 4.420 nan 0.000 0.271 136 P C 0.402 177.794 177.300 0.153 0.000 1.216 136 P CA -0.101 63.017 63.100 0.030 0.000 0.771 136 P CB 0.869 32.559 31.700 -0.016 0.000 0.864 137 F N 1.605 121.485 119.950 -0.118 0.000 2.365 137 F HA -0.139 4.401 4.527 0.021 0.000 0.300 137 F C 2.484 178.274 175.800 -0.016 0.000 1.090 137 F CA 1.627 59.631 58.000 0.007 0.000 1.408 137 F CB -1.124 37.900 39.000 0.041 0.000 1.060 137 F HN 0.317 nan 8.300 nan 0.000 0.534 138 S N -0.938 114.830 115.700 0.114 0.000 2.547 138 S HA 0.137 4.620 4.470 0.021 0.000 0.235 138 S C 2.060 176.675 174.600 0.026 0.000 0.980 138 S CA 0.688 58.919 58.200 0.051 0.000 0.941 138 S CB -0.628 62.580 63.200 0.013 0.000 0.763 138 S HN 0.587 nan 8.310 nan 0.000 0.532 139 G N 0.785 109.599 108.800 0.024 0.000 2.195 139 G HA2 -0.310 3.663 3.960 0.021 0.000 0.246 139 G HA3 -0.310 3.663 3.960 0.021 0.000 0.246 139 G C -0.098 174.791 174.900 -0.017 0.000 0.984 139 G CA 0.177 45.264 45.100 -0.022 0.000 0.633 139 G HN 0.690 nan 8.290 nan 0.000 0.525 140 E N 0.472 120.688 120.200 0.027 0.000 2.437 140 E HA 0.356 4.719 4.350 0.021 0.000 0.263 140 E C 0.818 177.465 176.600 0.077 0.000 1.030 140 E CA -0.167 56.262 56.400 0.048 0.000 0.934 140 E CB 0.584 30.327 29.700 0.073 0.000 0.943 140 E HN 0.202 nan 8.360 nan 0.000 0.444 141 V N 5.085 125.057 119.914 0.098 0.000 2.715 141 V HA 0.047 4.180 4.120 0.021 0.000 0.299 141 V C 0.291 176.498 176.094 0.188 0.000 1.054 141 V CA -0.019 62.389 62.300 0.179 0.000 1.077 141 V CB 0.806 32.776 31.823 0.245 0.000 0.972 141 V HN 0.519 nan 8.190 nan 0.000 0.484 142 I N 4.286 125.010 120.570 0.257 0.000 2.406 142 I HA 0.433 4.616 4.170 0.021 0.000 0.290 142 I C 0.164 176.461 176.117 0.300 0.000 0.999 142 I CA 0.018 61.466 61.300 0.247 0.000 1.124 142 I CB 1.766 39.950 38.000 0.305 0.000 1.289 142 I HN 0.773 nan 8.210 nan 0.000 0.441 143 S N 4.568 120.390 115.700 0.204 0.000 2.513 143 S HA 0.921 5.404 4.470 0.021 0.000 0.299 143 S C -0.286 174.460 174.600 0.243 0.000 1.087 143 S CA -0.486 57.832 58.200 0.196 0.000 1.012 143 S CB 2.414 65.673 63.200 0.100 0.000 1.044 143 S HN 0.698 nan 8.310 nan 0.000 0.485 144 S N 1.197 117.049 115.700 0.254 0.000 2.776 144 S HA 0.345 4.828 4.470 0.021 0.000 0.292 144 S C 0.715 175.401 174.600 0.144 0.000 1.187 144 S CA -0.434 57.908 58.200 0.237 0.000 0.834 144 S CB 0.696 64.051 63.200 0.258 0.000 1.199 144 S HN 0.891 nan 8.310 nan 0.000 0.514 145 Q N 0.054 119.915 119.800 0.101 0.000 2.364 145 Q HA -0.035 4.318 4.340 0.021 0.000 0.207 145 Q C 1.396 177.435 176.000 0.065 0.000 0.970 145 Q CA 1.792 57.631 55.803 0.060 0.000 0.888 145 Q CB -0.939 27.817 28.738 0.031 0.000 0.951 145 Q HN 0.865 nan 8.270 nan 0.000 0.469 146 T N -3.722 110.895 114.554 0.106 0.000 3.081 146 T HA 0.485 4.848 4.350 0.021 0.000 0.255 146 T C 0.834 175.588 174.700 0.090 0.000 1.113 146 T CA 0.307 62.468 62.100 0.102 0.000 1.082 146 T CB 0.622 69.563 68.868 0.122 0.000 0.939 146 T HN 0.565 nan 8.240 nan 0.000 0.506 147 G N 0.158 108.995 108.800 0.062 0.000 2.302 147 G HA2 0.256 4.228 3.960 0.021 0.000 0.264 147 G HA3 0.256 4.228 3.960 0.021 0.000 0.264 147 G C -2.081 172.672 174.900 -0.245 0.000 1.335 147 G CA -0.907 44.097 45.100 -0.160 0.000 0.982 147 G HN 0.359 nan 8.290 nan 0.000 0.473 148 E N -0.609 119.266 120.200 -0.541 0.000 2.227 148 E HA 0.662 5.025 4.350 0.021 0.000 0.268 148 E C -1.597 174.682 176.600 -0.536 0.000 0.907 148 E CA -0.589 55.605 56.400 -0.343 0.000 0.786 148 E CB 2.320 31.855 29.700 -0.275 0.000 1.191 148 E HN 0.438 nan 8.360 nan 0.000 0.411 149 Y N 0.184 120.683 120.300 0.331 0.000 2.562 149 Y HA 0.489 5.052 4.550 0.022 0.000 0.345 149 Y C -0.170 175.910 175.900 0.301 0.000 1.045 149 Y CA -1.154 57.171 58.100 0.375 0.000 1.028 149 Y CB 2.041 40.645 38.460 0.241 0.000 1.297 149 Y HN 0.477 nan 8.280 nan 0.000 0.463 150 R N 1.301 121.981 120.500 0.299 0.000 2.680 150 R HA 0.722 5.075 4.340 0.021 0.000 0.269 150 R C -2.246 174.045 176.300 -0.014 0.000 1.026 150 R CA -0.810 55.309 56.100 0.033 0.000 0.889 150 R CB 1.609 31.726 30.300 -0.306 0.000 1.241 150 R HN 0.500 nan 8.270 nan 0.000 0.463 151 I N 2.004 122.553 120.570 -0.034 0.000 2.412 151 I HA 0.543 4.725 4.170 0.021 0.000 0.296 151 I C -0.154 175.890 176.117 -0.121 0.000 0.987 151 I CA -0.823 60.436 61.300 -0.068 0.000 1.180 151 I CB 1.490 39.419 38.000 -0.118 0.000 1.340 151 I HN 0.599 nan 8.210 nan 0.000 0.455 152 R N 3.659 124.076 120.500 -0.138 0.000 2.604 152 R HA 0.277 4.630 4.340 0.021 0.000 0.281 152 R C -0.588 175.584 176.300 -0.215 0.000 1.020 152 R CA -0.892 55.110 56.100 -0.163 0.000 0.899 152 R CB 2.266 32.463 30.300 -0.172 0.000 1.205 152 R HN 0.486 nan 8.270 nan 0.000 0.450 153 K N 3.553 123.803 120.400 -0.251 0.000 2.183 153 K HA 0.200 4.532 4.320 0.021 0.000 0.272 153 K C -0.614 175.789 176.600 -0.329 0.000 1.113 153 K CA -0.175 55.838 56.287 -0.457 0.000 0.949 153 K CB 0.323 32.573 32.500 -0.418 0.000 1.365 153 K HN 0.275 nan 8.250 nan 0.000 0.420 154 R N 2.294 122.617 120.500 -0.296 0.000 2.575 154 R HA 0.232 4.585 4.340 0.021 0.000 0.293 154 R C -0.759 175.439 176.300 -0.171 0.000 0.983 154 R CA -0.762 55.225 56.100 -0.188 0.000 0.887 154 R CB 1.897 32.119 30.300 -0.130 0.000 1.184 154 R HN 0.434 nan 8.270 nan 0.000 0.445 155 T N 2.317 116.791 114.554 -0.132 0.000 2.907 155 T HA 0.322 4.684 4.350 0.021 0.000 0.298 155 T C 0.707 175.372 174.700 -0.059 0.000 1.017 155 T CA 0.097 62.136 62.100 -0.102 0.000 1.118 155 T CB 0.866 69.686 68.868 -0.080 0.000 0.948 155 T HN 0.728 nan 8.240 nan 0.000 0.531 156 T N 0.277 114.797 114.554 -0.057 0.000 2.778 156 T HA 0.324 4.687 4.350 0.021 0.000 0.293 156 T C 0.728 175.375 174.700 -0.089 0.000 1.144 156 T CA -0.942 61.150 62.100 -0.014 0.000 1.010 156 T CB 1.439 70.344 68.868 0.062 0.000 1.325 156 T HN 0.218 nan 8.240 nan 0.000 0.515 157 Q N 0.087 119.833 119.800 -0.091 0.000 2.297 157 Q HA -0.000 4.352 4.340 0.021 0.000 0.208 157 Q C 1.022 176.826 176.000 -0.327 0.000 0.981 157 Q CA 1.184 56.887 55.803 -0.165 0.000 0.876 157 Q CB -0.069 28.605 28.738 -0.108 0.000 0.921 157 Q HN 0.528 nan 8.270 nan 0.000 0.446 158 K N -0.913 119.172 120.400 -0.525 0.000 2.387 158 K HA 0.355 4.688 4.320 0.021 0.000 0.203 158 K C 0.593 177.035 176.600 -0.264 0.000 1.030 158 K CA 0.353 56.340 56.287 -0.500 0.000 1.099 158 K CB 1.697 33.661 32.500 -0.894 0.000 0.863 158 K HN 0.140 nan 8.250 nan 0.000 0.529 159 G N -0.052 108.634 108.800 -0.191 0.000 2.341 159 G HA2 0.103 4.076 3.960 0.021 0.000 0.299 159 G HA3 0.103 4.076 3.960 0.021 0.000 0.299 159 G C 0.071 174.911 174.900 -0.100 0.000 1.274 159 G CA 0.019 45.052 45.100 -0.111 0.000 0.853 159 G HN -0.101 nan 8.290 nan 0.000 0.493 160 T N -2.993 111.514 114.554 -0.078 0.000 2.971 160 T HA 0.405 4.768 4.350 0.021 0.000 0.252 160 T C 0.484 174.997 174.700 -0.311 0.000 1.022 160 T CA 0.810 62.850 62.100 -0.099 0.000 0.980 160 T CB 0.139 69.039 68.868 0.054 0.000 1.044 160 T HN 0.557 nan 8.240 nan 0.000 0.501 161 H N 0.821 119.573 119.070 -0.531 0.000 2.894 161 H HA 0.809 5.378 4.556 0.022 0.000 0.368 161 H C -0.523 174.422 175.328 -0.637 0.000 1.181 161 H CA -1.423 54.188 56.048 -0.727 0.000 1.146 161 H CB 1.740 30.716 29.762 -1.311 0.000 1.839 161 H HN 0.434 nan 8.280 nan 0.000 0.557 162 I N -0.825 119.617 120.570 -0.213 0.000 2.894 162 I HA 0.515 4.697 4.170 0.021 0.000 0.302 162 I C -1.557 174.610 176.117 0.082 0.000 1.188 162 I CA -1.213 60.101 61.300 0.023 0.000 1.014 162 I CB 2.767 40.773 38.000 0.010 0.000 1.242 162 I HN 0.441 nan 8.210 nan 0.000 0.430 163 L N 3.485 124.684 121.223 -0.040 0.000 2.319 163 L HA 0.608 4.961 4.340 0.021 0.000 0.281 163 L C -0.617 176.205 176.870 -0.080 0.000 1.005 163 L CA -0.040 54.708 54.840 -0.154 0.000 0.828 163 L CB 1.379 43.071 42.059 -0.611 0.000 1.227 163 L HN 0.731 nan 8.230 nan 0.000 0.415 164 E N 5.928 126.155 120.200 0.045 0.000 2.232 164 E HA 0.644 5.007 4.350 0.021 0.000 0.265 164 E C -0.834 175.977 176.600 0.351 0.000 1.001 164 E CA -0.790 55.700 56.400 0.151 0.000 0.870 164 E CB 2.346 32.102 29.700 0.094 0.000 1.175 164 E HN 0.688 nan 8.360 nan 0.000 0.407 165 M N -0.245 119.554 119.600 0.332 0.000 2.773 165 M HA 0.628 5.121 4.480 0.021 0.000 0.270 165 M C -1.513 174.663 176.300 -0.207 0.000 1.238 165 M CA -0.907 54.436 55.300 0.071 0.000 0.832 165 M CB 2.841 35.407 32.600 -0.057 0.000 1.672 165 M HN 0.622 nan 8.290 nan 0.000 0.480 166 R N -0.171 119.999 120.500 -0.550 0.000 2.741 166 R HA 0.629 4.982 4.340 0.021 0.000 0.276 166 R C -1.680 174.320 176.300 -0.500 0.000 1.028 166 R CA -1.239 54.525 56.100 -0.561 0.000 0.865 166 R CB 0.972 30.759 30.300 -0.854 0.000 1.268 166 R HN 0.612 nan 8.270 nan 0.000 0.475 184 E N 0.305 120.378 120.200 -0.211 0.000 2.216 184 E HA 0.390 4.753 4.350 0.021 0.000 0.279 184 E C -0.647 175.854 176.600 -0.165 0.000 0.997 184 E CA -0.849 55.454 56.400 -0.161 0.000 0.817 184 E CB 1.185 30.849 29.700 -0.061 0.000 1.096 184 E HN 0.059 nan 8.360 nan 0.000 0.393 185 W N 3.548 124.802 121.300 -0.076 0.000 2.257 185 W HA 0.009 4.682 4.660 0.021 0.000 0.337 185 W C 0.821 177.284 176.519 -0.093 0.000 1.321 185 W CA 0.301 57.595 57.345 -0.086 0.000 1.267 185 W CB 0.402 29.820 29.460 -0.071 0.000 1.187 185 W HN 0.373 nan 8.180 nan 0.000 0.565 186 K N 2.566 123.067 120.400 0.169 0.000 2.536 186 K HA 0.540 4.873 4.320 0.021 0.000 0.269 186 K C -1.057 175.562 176.600 0.032 0.000 0.965 186 K CA -1.007 55.302 56.287 0.037 0.000 0.860 186 K CB 1.237 33.719 32.500 -0.030 0.000 1.423 186 K HN 0.428 nan 8.250 nan 0.000 0.438 187 I N 2.728 123.262 120.570 -0.061 0.000 2.598 187 I HA 0.022 4.204 4.170 0.021 0.000 0.284 187 I C 1.303 177.456 176.117 0.059 0.000 1.140 187 I CA 0.341 61.619 61.300 -0.037 0.000 1.420 187 I CB 1.103 39.006 38.000 -0.161 0.000 1.387 187 I HN 1.028 nan 8.210 nan 0.000 0.553 188 G N 6.648 115.511 108.800 0.105 0.000 2.471 188 G HA2 0.020 3.993 3.960 0.021 0.000 0.211 188 G HA3 0.020 3.993 3.960 0.021 0.000 0.211 188 G C -0.071 175.020 174.900 0.317 0.000 1.194 188 G CA 0.478 45.740 45.100 0.272 0.000 0.816 188 G HN 0.690 nan 8.290 nan 0.000 0.545 189 Y N -2.623 117.825 120.300 0.246 0.000 2.624 189 Y HA 0.759 5.322 4.550 0.021 0.000 0.334 189 Y C -0.406 175.736 175.900 0.404 0.000 1.155 189 Y CA -1.683 56.607 58.100 0.318 0.000 1.046 189 Y CB 0.801 39.340 38.460 0.131 0.000 1.316 189 Y HN 0.261 nan 8.280 nan 0.000 0.457 190 A N 2.342 125.560 122.820 0.663 0.000 2.311 190 A HA 0.946 5.279 4.320 0.021 0.000 0.334 190 A C -1.251 176.634 177.584 0.501 0.000 1.139 190 A CA -0.504 51.779 52.037 0.409 0.000 0.830 190 A CB 0.720 19.783 19.000 0.105 0.000 1.234 190 A HN 1.223 nan 8.150 nan 0.000 0.483 191 F N -1.448 118.598 119.950 0.160 0.000 2.817 191 F HA 0.775 5.315 4.527 0.022 0.000 0.317 191 F C -0.315 175.540 175.800 0.092 0.000 1.168 191 F CA -0.198 57.865 58.000 0.106 0.000 0.911 191 F CB 0.982 40.053 39.000 0.118 0.000 1.337 191 F HN 0.825 nan 8.300 nan 0.000 0.464 192 T N -1.441 113.219 114.554 0.176 0.000 2.858 192 T HA 0.623 4.985 4.350 0.021 0.000 0.285 192 T C -0.373 174.445 174.700 0.197 0.000 1.052 192 T CA -0.907 61.243 62.100 0.083 0.000 1.009 192 T CB 1.693 70.608 68.868 0.078 0.000 1.241 192 T HN 0.848 nan 8.240 nan 0.000 0.542 193 L N 0.355 121.668 121.223 0.151 0.000 2.791 193 L HA 0.333 4.685 4.340 0.021 0.000 0.239 193 L C -0.291 176.715 176.870 0.227 0.000 1.203 193 L CA -0.433 54.563 54.840 0.259 0.000 1.002 193 L CB -0.153 42.040 42.059 0.223 0.000 1.295 193 L HN 0.589 nan 8.230 nan 0.000 0.504 194 D N 2.471 122.961 120.400 0.150 0.000 2.339 194 D HA 0.193 4.846 4.640 0.021 0.000 0.256 194 D C -2.162 174.198 176.300 0.100 0.000 1.214 194 D CA -1.193 52.854 54.000 0.079 0.000 0.877 194 D CB 1.041 41.870 40.800 0.048 0.000 1.111 194 D HN -0.033 nan 8.370 nan 0.000 0.478 195 P HA 0.097 nan 4.420 nan 0.000 0.267 195 P C -0.163 177.146 177.300 0.015 0.000 1.205 195 P CA -0.042 63.094 63.100 0.060 0.000 0.765 195 P CB 0.453 32.094 31.700 -0.098 0.000 0.828 196 I N -0.171 120.399 120.570 -0.001 0.000 2.530 196 I HA 0.616 4.799 4.170 0.021 0.000 0.297 196 I C -0.173 175.887 176.117 -0.093 0.000 1.011 196 I CA -1.164 60.108 61.300 -0.046 0.000 1.107 196 I CB 2.197 40.165 38.000 -0.054 0.000 1.285 196 I HN 0.170 nan 8.210 nan 0.000 0.436 197 D N 3.079 123.435 120.400 -0.074 0.000 2.539 197 D HA 0.170 4.823 4.640 0.021 0.000 0.276 197 D C 0.658 176.917 176.300 -0.068 0.000 1.206 197 D CA -0.429 53.526 54.000 -0.075 0.000 1.081 197 D CB 0.875 41.655 40.800 -0.033 0.000 1.142 197 D HN 0.760 nan 8.370 nan 0.000 0.595 198 E N -1.000 119.182 120.200 -0.030 0.000 2.110 198 E HA -0.233 4.130 4.350 0.021 0.000 0.193 198 E C 1.928 178.526 176.600 -0.005 0.000 0.988 198 E CA 1.217 57.619 56.400 0.003 0.000 0.804 198 E CB 0.039 29.781 29.700 0.070 0.000 0.745 198 E HN 0.531 nan 8.360 nan 0.000 0.458 199 Q N 0.097 119.893 119.800 -0.007 0.000 2.050 199 Q HA -0.252 4.101 4.340 0.021 0.000 0.202 199 Q C 1.974 177.956 176.000 -0.030 0.000 0.980 199 Q CA 1.816 57.611 55.803 -0.013 0.000 0.840 199 Q CB -0.045 28.688 28.738 -0.009 0.000 0.898 199 Q HN -0.037 nan 8.270 nan 0.000 0.424 200 K N -0.241 120.137 120.400 -0.037 0.000 2.057 200 K HA -0.105 4.228 4.320 0.021 0.000 0.207 200 K C 1.729 178.288 176.600 -0.070 0.000 1.049 200 K CA 1.420 57.678 56.287 -0.047 0.000 0.931 200 K CB -0.497 31.976 32.500 -0.045 0.000 0.714 200 K HN 0.103 nan 8.250 nan 0.000 0.440 201 V N 1.923 121.794 119.914 -0.072 0.000 2.490 201 V HA -0.233 3.899 4.120 0.021 0.000 0.250 201 V C 1.892 177.909 176.094 -0.128 0.000 1.061 201 V CA 1.975 64.222 62.300 -0.088 0.000 1.064 201 V CB -0.644 31.149 31.823 -0.048 0.000 0.670 201 V HN 0.424 nan 8.190 nan 0.000 0.461 202 N N 0.347 118.999 118.700 -0.081 0.000 2.270 202 N HA -0.125 4.628 4.740 0.021 0.000 0.181 202 N C 1.766 177.209 175.510 -0.112 0.000 1.016 202 N CA 1.357 54.356 53.050 -0.086 0.000 0.870 202 N CB -0.381 38.086 38.487 -0.034 0.000 0.979 202 N HN 0.558 nan 8.380 nan 0.000 0.431 203 N N 1.152 119.797 118.700 -0.092 0.000 2.216 203 N HA 0.064 4.817 4.740 0.021 0.000 0.183 203 N C 1.741 177.183 175.510 -0.113 0.000 1.017 203 N CA 0.549 53.552 53.050 -0.077 0.000 0.861 203 N CB 0.034 38.492 38.487 -0.049 0.000 0.986 203 N HN 0.131 nan 8.380 nan 0.000 0.428 204 I N 0.321 120.794 120.570 -0.162 0.000 2.226 204 I HA -0.283 3.900 4.170 0.021 0.000 0.245 204 I C 2.485 178.376 176.117 -0.376 0.000 1.100 204 I CA 1.091 62.264 61.300 -0.212 0.000 1.374 204 I CB -0.381 37.490 38.000 -0.215 0.000 1.057 204 I HN 0.403 nan 8.210 nan 0.000 0.413 205 Q N 1.280 120.739 119.800 -0.569 0.000 2.050 205 Q HA -0.290 4.063 4.340 0.021 0.000 0.202 205 Q C 2.186 178.033 176.000 -0.256 0.000 0.980 205 Q CA 1.827 57.209 55.803 -0.703 0.000 0.840 205 Q CB 0.015 28.425 28.738 -0.547 0.000 0.898 205 Q HN 0.130 nan 8.270 nan 0.000 0.424 206 K N -0.056 120.252 120.400 -0.152 0.000 2.097 206 K HA -0.105 4.228 4.320 0.021 0.000 0.206 206 K C 1.765 178.358 176.600 -0.012 0.000 1.049 206 K CA 1.525 57.779 56.287 -0.056 0.000 0.933 206 K CB -0.530 31.947 32.500 -0.039 0.000 0.717 206 K HN 0.173 nan 8.250 nan 0.000 0.442 207 V N 0.886 120.792 119.914 -0.014 0.000 2.515 207 V HA -0.174 3.958 4.120 0.021 0.000 0.250 207 V C 2.239 178.401 176.094 0.112 0.000 1.058 207 V CA 1.691 64.030 62.300 0.066 0.000 1.064 207 V CB -0.373 31.491 31.823 0.068 0.000 0.675 207 V HN 0.280 nan 8.190 nan 0.000 0.461 208 I N -0.558 120.048 120.570 0.060 0.000 2.546 208 I HA -0.124 4.058 4.170 0.021 0.000 0.255 208 I C 2.176 178.394 176.117 0.168 0.000 1.163 208 I CA 0.820 62.209 61.300 0.150 0.000 1.457 208 I CB -0.071 38.010 38.000 0.135 0.000 1.092 208 I HN 0.160 nan 8.210 nan 0.000 0.434 209 V N 1.257 121.231 119.914 0.099 0.000 2.591 209 V HA -0.183 3.950 4.120 0.021 0.000 0.249 209 V C 2.175 178.324 176.094 0.092 0.000 1.053 209 V CA 1.996 64.353 62.300 0.094 0.000 1.068 209 V CB -0.519 31.337 31.823 0.055 0.000 0.689 209 V HN 0.594 nan 8.190 nan 0.000 0.462 210 E N -1.606 118.649 120.200 0.091 0.000 2.485 210 E HA -0.014 4.348 4.350 0.021 0.000 0.213 210 E C 1.065 177.725 176.600 0.101 0.000 0.923 210 E CA -0.388 56.058 56.400 0.077 0.000 1.054 210 E CB -0.169 29.555 29.700 0.041 0.000 1.077 210 E HN 0.567 nan 8.360 nan 0.000 0.509 211 H N 2.489 121.590 119.070 0.051 0.000 3.034 211 H HA 0.032 4.601 4.556 0.021 0.000 0.324 211 H C 0.745 176.104 175.328 0.052 0.000 1.015 211 H CA 0.559 56.638 56.048 0.052 0.000 1.429 211 H CB 1.205 31.007 29.762 0.067 0.000 1.429 211 H HN -0.006 nan 8.280 nan 0.000 0.585 212 K N 3.797 124.234 120.400 0.061 0.000 2.209 212 K HA -0.127 4.206 4.320 0.021 0.000 0.204 212 K C 1.153 177.896 176.600 0.239 0.000 1.048 212 K CA 1.148 57.502 56.287 0.111 0.000 0.940 212 K CB 0.234 32.737 32.500 0.006 0.000 0.729 212 K HN 0.699 nan 8.250 nan 0.000 0.451 213 E N 0.898 121.425 120.200 0.544 0.000 2.476 213 E HA 0.013 4.375 4.350 0.021 0.000 0.196 213 E C -0.128 176.532 176.600 0.100 0.000 1.029 213 E CA -0.219 56.333 56.400 0.252 0.000 0.896 213 E CB 0.528 30.348 29.700 0.200 0.000 1.012 213 E HN 0.015 nan 8.360 nan 0.000 0.475 214 S N 1.901 117.701 115.700 0.166 0.000 2.525 214 S HA 0.039 4.522 4.470 0.021 0.000 0.285 214 S C -1.790 172.837 174.600 0.045 0.000 1.283 214 S CA -1.235 57.033 58.200 0.113 0.000 1.072 214 S CB 0.817 64.144 63.200 0.210 0.000 0.867 214 S HN -0.100 nan 8.310 nan 0.000 0.492 215 P HA 0.089 nan 4.420 nan 0.000 0.225 215 P C 0.139 177.153 177.300 -0.476 0.000 1.156 215 P CA 0.835 63.720 63.100 -0.359 0.000 0.787 215 P CB 0.039 31.360 31.700 -0.632 0.000 0.802 216 F N -0.369 119.644 119.950 0.105 0.000 2.660 216 F HA 0.172 4.713 4.527 0.023 0.000 0.302 216 F C 1.039 176.882 175.800 0.071 0.000 1.103 216 F CA -0.080 57.977 58.000 0.094 0.000 1.340 216 F CB -0.669 38.393 39.000 0.104 0.000 1.048 216 F HN 0.009 nan 8.300 nan 0.000 0.551 217 N N -1.115 117.684 118.700 0.165 0.000 2.291 217 N HA 0.059 4.812 4.740 0.021 0.000 0.244 217 N C 0.678 176.231 175.510 0.070 0.000 1.216 217 N CA -0.108 53.016 53.050 0.122 0.000 0.879 217 N CB 0.041 38.601 38.487 0.121 0.000 1.167 217 N HN -0.046 nan 8.380 nan 0.000 0.515 218 K N -0.222 120.207 120.400 0.048 0.000 2.367 218 K HA 0.389 4.721 4.320 0.021 0.000 0.195 218 K C 0.432 177.041 176.600 0.015 0.000 1.060 218 K CA 0.385 56.685 56.287 0.022 0.000 1.022 218 K CB 1.496 33.997 32.500 0.001 0.000 0.894 218 K HN 0.320 nan 8.250 nan 0.000 0.540 219 G N 0.377 109.193 108.800 0.027 0.000 2.404 219 G HA2 0.440 4.413 3.960 0.021 0.000 0.298 219 G HA3 0.440 4.413 3.960 0.021 0.000 0.298 219 G C -1.588 173.341 174.900 0.048 0.000 1.577 219 G CA -0.462 44.651 45.100 0.021 0.000 0.847 219 G HN 0.105 nan 8.290 nan 0.000 0.598 220 A N 0.028 122.873 122.820 0.041 0.000 2.462 220 A HA 0.660 4.993 4.320 0.021 0.000 0.243 220 A C -0.208 177.446 177.584 0.116 0.000 1.076 220 A CA 0.246 52.331 52.037 0.080 0.000 0.773 220 A CB 0.710 19.762 19.000 0.087 0.000 1.010 220 A HN 1.835 nan 8.150 nan 0.000 0.493 221 I N 0.979 121.621 120.570 0.120 0.000 2.656 221 I HA 0.620 4.802 4.170 0.021 0.000 0.292 221 I C -0.669 175.484 176.117 0.060 0.000 1.144 221 I CA 0.275 61.657 61.300 0.138 0.000 1.038 221 I CB 2.484 40.620 38.000 0.226 0.000 1.244 221 I HN 0.550 nan 8.210 nan 0.000 0.420 222 T N 6.100 120.643 114.554 -0.019 0.000 3.109 222 T HA 0.496 4.859 4.350 0.021 0.000 0.311 222 T C -1.526 173.057 174.700 -0.196 0.000 1.011 222 T CA -0.403 61.535 62.100 -0.271 0.000 1.026 222 T CB 0.944 69.377 68.868 -0.725 0.000 1.047 222 T HN 0.746 nan 8.240 nan 0.000 0.448 223 C N 3.972 123.313 119.300 0.068 0.000 2.797 223 C HA 0.926 5.398 4.460 0.021 0.000 0.306 223 C C -1.405 173.828 174.990 0.406 0.000 1.207 223 C CA -0.424 58.778 59.018 0.308 0.000 1.507 223 C CB 1.082 28.969 27.740 0.243 0.000 2.028 223 C HN 1.083 nan 8.230 nan 0.000 0.475 224 K N 3.662 124.344 120.400 0.470 0.000 2.568 224 K HA 0.656 4.988 4.320 0.021 0.000 0.273 224 K C -1.755 174.967 176.600 0.203 0.000 0.951 224 K CA -0.622 55.858 56.287 0.322 0.000 0.854 224 K CB 1.166 33.903 32.500 0.394 0.000 1.424 224 K HN 0.558 nan 8.250 nan 0.000 0.427 225 L N 1.789 123.079 121.223 0.111 0.000 2.439 225 L HA 0.478 4.830 4.340 0.021 0.000 0.261 225 L C 0.493 177.386 176.870 0.038 0.000 1.153 225 L CA 0.269 55.155 54.840 0.077 0.000 0.808 225 L CB 1.329 43.399 42.059 0.019 0.000 1.126 225 L HN 0.913 nan 8.230 nan 0.000 0.460 226 T N -2.944 111.625 114.554 0.025 0.000 2.864 226 T HA 0.373 4.736 4.350 0.021 0.000 0.289 226 T C 0.676 175.315 174.700 -0.102 0.000 1.082 226 T CA -0.817 61.269 62.100 -0.023 0.000 1.009 226 T CB 0.978 69.866 68.868 0.033 0.000 1.234 226 T HN 0.391 nan 8.240 nan 0.000 0.526 227 N N -0.402 118.157 118.700 -0.235 0.000 2.381 227 N HA -0.039 4.713 4.740 0.021 0.000 0.182 227 N C 0.192 175.350 175.510 -0.586 0.000 1.025 227 N CA 1.162 53.938 53.050 -0.458 0.000 0.888 227 N CB -0.196 37.887 38.487 -0.672 0.000 0.965 227 N HN 0.607 nan 8.380 nan 0.000 0.438 228 Y N -0.778 119.460 120.300 -0.103 0.000 2.584 228 Y HA 0.429 4.992 4.550 0.022 0.000 0.254 228 Y C 1.520 177.322 175.900 -0.163 0.000 1.177 228 Y CA -0.219 57.740 58.100 -0.235 0.000 1.216 228 Y CB 0.698 38.802 38.460 -0.593 0.000 1.172 228 Y HN -0.015 nan 8.280 nan 0.000 0.529 229 G N -0.536 108.289 108.800 0.043 0.000 2.530 229 G HA2 0.153 4.126 3.960 0.021 0.000 0.081 229 G HA3 0.153 4.126 3.960 0.021 0.000 0.081 229 G C -1.218 173.771 174.900 0.149 0.000 1.062 229 G CA -0.241 44.909 45.100 0.084 0.000 1.108 229 G HN 0.302 nan 8.290 nan 0.000 0.466 230 H N -0.346 118.733 119.070 0.016 0.000 3.014 230 H HA 0.705 5.273 4.556 0.021 0.000 0.337 230 H C -1.203 174.134 175.328 0.015 0.000 1.320 230 H CA -0.382 55.673 56.048 0.011 0.000 1.128 230 H CB 1.404 31.156 29.762 -0.017 0.000 1.862 230 H HN 1.226 nan 8.280 nan 0.000 0.536 231 I N -0.482 120.143 120.570 0.092 0.000 2.647 231 I HA 0.710 4.893 4.170 0.021 0.000 0.295 231 I C -1.075 175.223 176.117 0.302 0.000 1.078 231 I CA -0.775 60.540 61.300 0.025 0.000 1.048 231 I CB 2.475 40.459 38.000 -0.025 0.000 1.239 231 I HN 0.430 nan 8.210 nan 0.000 0.421 232 S N 5.041 120.863 115.700 0.203 0.000 2.538 232 S HA 0.765 5.248 4.470 0.021 0.000 0.288 232 S C -1.112 173.689 174.600 0.336 0.000 1.108 232 S CA -0.541 57.834 58.200 0.291 0.000 0.971 232 S CB 2.083 65.396 63.200 0.189 0.000 1.041 232 S HN 0.621 nan 8.310 nan 0.000 0.483 233 L N 3.442 124.864 121.223 0.331 0.000 2.409 233 L HA 0.763 5.115 4.340 0.021 0.000 0.272 233 L C -0.017 177.003 176.870 0.250 0.000 0.980 233 L CA 0.121 55.174 54.840 0.356 0.000 0.826 233 L CB 1.789 44.055 42.059 0.345 0.000 1.268 233 L HN 0.832 nan 8.230 nan 0.000 0.407 234 T N -0.132 114.587 114.554 0.276 0.000 2.841 234 T HA 0.432 4.794 4.350 0.021 0.000 0.276 234 T C 0.721 175.578 174.700 0.261 0.000 1.003 234 T CA -0.695 61.541 62.100 0.226 0.000 0.995 234 T CB 0.881 69.828 68.868 0.132 0.000 1.260 234 T HN 0.502 nan 8.240 nan 0.000 0.581 235 N N 0.339 119.072 118.700 0.054 0.000 2.309 235 N HA -0.025 4.727 4.740 0.021 0.000 0.182 235 N C 1.414 176.908 175.510 -0.027 0.000 1.018 235 N CA 0.799 53.750 53.050 -0.165 0.000 0.876 235 N CB -0.049 38.300 38.487 -0.230 0.000 0.972 235 N HN 0.473 nan 8.380 nan 0.000 0.434 236 K N 0.238 120.659 120.400 0.036 0.000 2.244 236 K HA 0.194 4.526 4.320 0.021 0.000 0.200 236 K C 0.291 176.944 176.600 0.089 0.000 1.052 236 K CA 0.396 56.710 56.287 0.045 0.000 0.980 236 K CB 0.418 32.933 32.500 0.024 0.000 0.838 236 K HN 0.159 nan 8.250 nan 0.000 0.481 237 N N -0.100 118.676 118.700 0.127 0.000 2.284 237 N HA 0.117 4.870 4.740 0.021 0.000 0.289 237 N C -1.685 173.973 175.510 0.247 0.000 1.179 237 N CA -0.542 52.599 53.050 0.152 0.000 0.774 237 N CB 1.879 40.424 38.487 0.096 0.000 1.548 237 N HN -0.123 nan 8.380 nan 0.000 0.473 238 Y N 0.987 121.335 120.300 0.080 0.000 2.334 238 Y HA 0.372 4.934 4.550 0.021 0.000 0.336 238 Y C -0.724 175.211 175.900 0.058 0.000 0.960 238 Y CA -0.322 57.831 58.100 0.088 0.000 1.164 238 Y CB 0.890 39.394 38.460 0.074 0.000 1.155 238 Y HN 0.313 nan 8.280 nan 0.000 0.478 239 T N 6.644 121.068 114.554 -0.217 0.000 2.770 239 T HA 0.381 4.743 4.350 0.021 0.000 0.283 239 T C -0.881 173.550 174.700 -0.448 0.000 0.988 239 T CA -0.734 61.212 62.100 -0.255 0.000 0.957 239 T CB 0.631 69.446 68.868 -0.088 0.000 0.930 239 T HN 0.558 nan 8.240 nan 0.000 0.443 240 E N 1.984 121.936 120.200 -0.414 0.000 2.165 240 E HA 0.387 4.750 4.350 0.021 0.000 0.266 240 E C -0.703 175.763 176.600 -0.223 0.000 0.889 240 E CA -0.737 55.442 56.400 -0.369 0.000 0.756 240 E CB 1.450 30.938 29.700 -0.353 0.000 1.131 240 E HN 0.375 nan 8.360 nan 0.000 0.411 241 T N 3.397 117.788 114.554 -0.272 0.000 2.801 241 T HA 0.363 4.726 4.350 0.021 0.000 0.306 241 T C -1.157 173.546 174.700 0.004 0.000 1.020 241 T CA -0.379 61.596 62.100 -0.208 0.000 0.948 241 T CB -0.077 68.492 68.868 -0.498 0.000 0.962 241 T HN 0.294 nan 8.240 nan 0.000 0.465 242 F N 3.382 123.270 119.950 -0.103 0.000 2.579 242 F HA 0.391 4.931 4.527 0.021 0.000 0.325 242 F C 0.241 176.016 175.800 -0.041 0.000 1.162 242 F CA -1.035 56.940 58.000 -0.042 0.000 0.946 242 F CB 1.015 39.979 39.000 -0.060 0.000 1.211 242 F HN 0.498 nan 8.300 nan 0.000 0.447 243 K N 4.980 125.127 120.400 -0.423 0.000 3.311 243 K HA -0.214 4.119 4.320 0.021 0.000 0.270 243 K C 0.936 177.465 176.600 -0.118 0.000 0.927 243 K CA 0.956 57.039 56.287 -0.340 0.000 0.706 243 K CB -1.480 30.682 32.500 -0.563 0.000 1.418 243 K HN 1.337 nan 8.250 nan 0.000 0.459 244 G N -0.956 107.809 108.800 -0.057 0.000 2.253 244 G HA2 -0.374 3.599 3.960 0.021 0.000 0.251 244 G HA3 -0.374 3.599 3.960 0.021 0.000 0.251 244 G C 0.240 175.140 174.900 -0.001 0.000 0.998 244 G CA 0.609 45.695 45.100 -0.024 0.000 0.621 244 G HN 0.844 nan 8.290 nan 0.000 0.524 245 T N -1.834 112.736 114.554 0.026 0.000 2.928 245 T HA 0.658 5.020 4.350 0.021 0.000 0.284 245 T C -0.344 174.366 174.700 0.017 0.000 1.008 245 T CA 0.169 62.289 62.100 0.033 0.000 1.057 245 T CB 2.387 71.293 68.868 0.064 0.000 1.018 245 T HN 0.523 nan 8.240 nan 0.000 0.493 246 K N 2.304 122.700 120.400 -0.006 0.000 2.613 246 K HA 0.311 4.644 4.320 0.021 0.000 0.248 246 K C -1.190 175.386 176.600 -0.040 0.000 0.959 246 K CA -0.615 55.650 56.287 -0.036 0.000 0.855 246 K CB 0.793 33.277 32.500 -0.028 0.000 1.143 246 K HN 0.715 nan 8.250 nan 0.000 0.437 247 N N 3.188 121.849 118.700 -0.066 0.000 2.319 247 N HA 0.297 5.050 4.740 0.021 0.000 0.305 247 N C -1.447 174.018 175.510 -0.075 0.000 1.103 247 N CA -0.645 52.368 53.050 -0.061 0.000 0.815 247 N CB 2.284 40.733 38.487 -0.063 0.000 1.288 247 N HN 0.429 nan 8.380 nan 0.000 0.493 248 K N 1.421 121.797 120.400 -0.041 0.000 2.426 248 K HA 0.344 4.676 4.320 0.021 0.000 0.254 248 K C -1.117 175.489 176.600 0.010 0.000 0.936 248 K CA -0.647 55.627 56.287 -0.022 0.000 0.801 248 K CB 1.862 34.356 32.500 -0.009 0.000 1.139 248 K HN 0.553 nan 8.250 nan 0.000 0.424 249 R N 5.061 125.590 120.500 0.048 0.000 2.476 249 R HA 0.439 4.792 4.340 0.021 0.000 0.305 249 R C -2.754 173.604 176.300 0.096 0.000 0.965 249 R CA -1.725 54.419 56.100 0.074 0.000 0.867 249 R CB 1.534 31.895 30.300 0.103 0.000 1.176 249 R HN 0.322 nan 8.270 nan 0.000 0.447 250 P HA 0.104 nan 4.420 nan 0.000 0.271 250 P C -0.688 176.655 177.300 0.072 0.000 1.216 250 P CA -0.114 63.023 63.100 0.062 0.000 0.776 250 P CB 0.630 32.352 31.700 0.037 0.000 0.881 251 I N -1.463 119.156 120.570 0.081 0.000 3.108 251 I HA 0.631 4.813 4.170 0.021 0.000 0.312 251 I C -0.398 175.754 176.117 0.058 0.000 1.095 251 I CA -1.234 60.112 61.300 0.078 0.000 1.000 251 I CB 2.432 40.500 38.000 0.113 0.000 1.229 251 I HN 0.196 nan 8.210 nan 0.000 0.454 252 E N 0.988 121.219 120.200 0.052 0.000 2.303 252 E HA 0.387 4.750 4.350 0.021 0.000 0.254 252 E C 0.419 177.050 176.600 0.052 0.000 0.979 252 E CA -0.886 55.536 56.400 0.036 0.000 0.843 252 E CB 1.764 31.479 29.700 0.024 0.000 1.245 252 E HN 0.620 nan 8.360 nan 0.000 0.413 253 S N 0.920 116.638 115.700 0.029 0.000 2.368 253 S HA -0.218 4.265 4.470 0.021 0.000 0.226 253 S C 1.795 176.447 174.600 0.086 0.000 1.044 253 S CA 1.897 60.118 58.200 0.035 0.000 1.062 253 S CB -0.222 62.983 63.200 0.009 0.000 0.931 253 S HN 0.495 nan 8.310 nan 0.000 0.440 254 K N 1.627 122.061 120.400 0.057 0.000 2.211 254 K HA -0.080 4.252 4.320 0.021 0.000 0.203 254 K C 1.010 177.639 176.600 0.048 0.000 1.050 254 K CA 1.469 57.787 56.287 0.051 0.000 0.945 254 K CB -0.770 31.745 32.500 0.025 0.000 0.732 254 K HN 0.311 nan 8.250 nan 0.000 0.451 255 D N 0.419 120.848 120.400 0.048 0.000 2.178 255 D HA -0.162 4.491 4.640 0.021 0.000 0.202 255 D C 1.840 178.148 176.300 0.014 0.000 0.974 255 D CA 0.931 54.938 54.000 0.012 0.000 0.841 255 D CB -0.309 40.498 40.800 0.012 0.000 0.953 255 D HN 0.277 nan 8.370 nan 0.000 0.478 256 Y N 2.016 122.294 120.300 -0.036 0.000 2.070 256 Y HA -0.248 4.314 4.550 0.021 0.000 0.280 256 Y C 2.496 178.384 175.900 -0.020 0.000 1.148 256 Y CA 2.140 60.225 58.100 -0.025 0.000 1.125 256 Y CB -0.304 38.151 38.460 -0.007 0.000 0.975 256 Y HN -0.053 nan 8.280 nan 0.000 0.492 257 A N 0.588 123.458 122.820 0.082 0.000 1.908 257 A HA -0.270 4.063 4.320 0.021 0.000 0.218 257 A C 2.350 179.890 177.584 -0.073 0.000 1.181 257 A CA 2.090 54.129 52.037 0.003 0.000 0.627 257 A CB -0.928 18.113 19.000 0.069 0.000 0.818 257 A HN 0.602 nan 8.150 nan 0.000 0.445 258 R N -0.260 120.203 120.500 -0.061 0.000 2.073 258 R HA -0.073 4.280 4.340 0.021 0.000 0.234 258 R C 1.978 178.205 176.300 -0.121 0.000 1.134 258 R CA 1.818 57.873 56.100 -0.076 0.000 0.952 258 R CB -0.414 29.847 30.300 -0.065 0.000 0.850 258 R HN 0.541 nan 8.270 nan 0.000 0.433 259 I N 0.901 121.359 120.570 -0.186 0.000 2.226 259 I HA -0.295 3.888 4.170 0.021 0.000 0.245 259 I C 2.430 178.489 176.117 -0.096 0.000 1.100 259 I CA 0.997 62.147 61.300 -0.250 0.000 1.374 259 I CB -0.300 37.421 38.000 -0.466 0.000 1.057 259 I HN 0.269 nan 8.210 nan 0.000 0.413 260 L N 0.551 121.689 121.223 -0.142 0.000 1.990 260 L HA -0.297 4.056 4.340 0.021 0.000 0.213 260 L C 2.893 179.798 176.870 0.059 0.000 1.072 260 L CA 1.729 56.548 54.840 -0.035 0.000 0.755 260 L CB -0.447 41.453 42.059 -0.265 0.000 0.889 260 L HN 0.285 nan 8.230 nan 0.000 0.432 261 R N 0.053 120.538 120.500 -0.024 0.000 2.064 261 R HA -0.176 4.177 4.340 0.021 0.000 0.228 261 R C 2.129 178.417 176.300 -0.020 0.000 1.144 261 R CA 1.851 57.944 56.100 -0.013 0.000 0.932 261 R CB -0.203 30.080 30.300 -0.028 0.000 0.833 261 R HN 0.401 nan 8.270 nan 0.000 0.429 262 E N -0.208 119.959 120.200 -0.053 0.000 2.110 262 E HA -0.113 4.250 4.350 0.021 0.000 0.193 262 E C 1.944 178.479 176.600 -0.109 0.000 0.988 262 E CA 1.513 57.869 56.400 -0.073 0.000 0.804 262 E CB 0.063 29.712 29.700 -0.085 0.000 0.745 262 E HN 0.323 nan 8.360 nan 0.000 0.458 263 S N -0.384 115.216 115.700 -0.167 0.000 2.483 263 S HA 0.104 4.587 4.470 0.021 0.000 0.221 263 S C 1.180 175.468 174.600 -0.519 0.000 1.030 263 S CA 0.225 58.211 58.200 -0.356 0.000 0.925 263 S CB 0.179 63.086 63.200 -0.488 0.000 0.795 263 S HN 0.165 nan 8.310 nan 0.000 0.511 264 F N 0.554 120.488 119.950 -0.027 0.000 2.728 264 F HA 0.363 4.902 4.527 0.020 0.000 0.314 264 F C 1.679 177.460 175.800 -0.031 0.000 1.094 264 F CA 0.065 58.054 58.000 -0.018 0.000 1.217 264 F CB 0.319 39.306 39.000 -0.021 0.000 1.056 264 F HN 0.246 nan 8.300 nan 0.000 0.577 265 G N 1.804 110.661 108.800 0.094 0.000 2.168 265 G HA2 -0.320 3.653 3.960 0.021 0.000 0.257 265 G HA3 -0.320 3.653 3.960 0.021 0.000 0.257 265 G C 0.149 175.077 174.900 0.046 0.000 0.997 265 G CA 0.000 45.127 45.100 0.045 0.000 0.708 265 G HN 0.347 nan 8.290 nan 0.000 0.520 266 I N 1.517 122.126 120.570 0.064 0.000 2.304 266 I HA 0.427 4.610 4.170 0.021 0.000 0.291 266 I C 0.586 176.705 176.117 0.004 0.000 1.018 266 I CA -0.168 61.146 61.300 0.023 0.000 1.260 266 I CB 1.353 39.355 38.000 0.003 0.000 1.390 266 I HN 0.078 nan 8.210 nan 0.000 0.475 267 T N 0.000 114.555 114.554 0.001 0.000 3.816 267 T HA 0.000 4.363 4.350 0.021 0.000 0.228 267 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 267 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 267 T HN 0.000 nan 8.240 nan 0.000 0.658