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 2z99_1_A DATA FIRST_RESID 21 DATA SEQUENCE AELDADELKR VLEALLLVID TPVTADALAA ATEQPVYRVA AKLQLMADEL DATA SEQUENCE TGRDSGIDLR HTSEGWRMYT RARFAPYVEK LLLDGARTKL TRAALETLAV DATA SEQUENCE VAYRQPVTRA RVSAVRGVNV DAVMRTLLAR GLITEVGTDA DTGAVTFATT DATA SEQUENCE ELFLERLGLT 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.577 177.584 -0.012 0.000 1.274 21 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 21 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 22 E N 1.332 121.524 120.200 -0.014 0.000 2.321 22 E HA 0.638 4.988 4.350 0.000 0.000 0.278 22 E C -1.688 174.900 176.600 -0.020 0.000 0.902 22 E CA -0.455 55.935 56.400 -0.017 0.000 0.758 22 E CB 1.850 31.543 29.700 -0.012 0.000 1.213 22 E HN 0.669 nan 8.360 nan 0.000 0.426 23 L N 2.912 124.119 121.223 -0.027 0.000 2.313 23 L HA 0.444 4.784 4.340 0.000 0.000 0.283 23 L C 0.375 177.226 176.870 -0.032 0.000 1.013 23 L CA -1.222 53.600 54.840 -0.030 0.000 0.816 23 L CB 1.189 43.225 42.059 -0.038 0.000 1.236 23 L HN 0.421 nan 8.230 nan 0.000 0.419 24 D N 2.271 122.655 120.400 -0.026 0.000 2.393 24 D HA 0.266 4.906 4.640 0.000 0.000 0.246 24 D C 1.234 177.515 176.300 -0.032 0.000 1.275 24 D CA 0.015 54.000 54.000 -0.025 0.000 0.979 24 D CB 0.883 41.672 40.800 -0.018 0.000 1.101 24 D HN 0.513 nan 8.370 nan 0.000 0.505 25 A N 0.315 123.117 122.820 -0.030 0.000 1.884 25 A HA -0.296 4.025 4.320 0.000 0.000 0.219 25 A C 1.784 179.345 177.584 -0.038 0.000 1.197 25 A CA 2.294 54.309 52.037 -0.036 0.000 0.637 25 A CB -1.098 17.886 19.000 -0.028 0.000 0.827 25 A HN 0.669 nan 8.150 nan 0.000 0.450 26 D N -0.828 119.554 120.400 -0.030 0.000 2.178 26 D HA -0.089 4.551 4.640 0.000 0.000 0.201 26 D C 2.016 178.297 176.300 -0.032 0.000 0.980 26 D CA 1.054 55.036 54.000 -0.029 0.000 0.842 26 D CB -0.153 40.634 40.800 -0.022 0.000 0.948 26 D HN 0.431 nan 8.370 nan 0.000 0.472 27 E N 0.273 120.454 120.200 -0.032 0.000 2.046 27 E HA -0.047 4.303 4.350 0.000 0.000 0.190 27 E C 2.249 178.825 176.600 -0.041 0.000 0.982 27 E CA -0.006 56.374 56.400 -0.033 0.000 0.800 27 E CB -0.338 29.345 29.700 -0.029 0.000 0.756 27 E HN 0.273 nan 8.360 nan 0.000 0.449 28 L N 1.109 122.302 121.223 -0.050 0.000 2.042 28 L HA -0.238 4.102 4.340 0.000 0.000 0.210 28 L C 2.505 179.333 176.870 -0.070 0.000 1.076 28 L CA 1.583 56.384 54.840 -0.065 0.000 0.749 28 L CB -0.247 41.765 42.059 -0.079 0.000 0.893 28 L HN 0.103 nan 8.230 nan 0.000 0.432 29 K N -0.201 120.160 120.400 -0.064 0.000 2.057 29 K HA -0.201 4.120 4.320 0.000 0.000 0.207 29 K C 2.148 178.716 176.600 -0.053 0.000 1.049 29 K CA 1.249 57.497 56.287 -0.065 0.000 0.931 29 K CB 0.022 32.490 32.500 -0.054 0.000 0.714 29 K HN 0.274 nan 8.250 nan 0.000 0.440 30 R N 0.046 120.520 120.500 -0.043 0.000 2.070 30 R HA -0.098 4.242 4.340 0.000 0.000 0.232 30 R C 2.317 178.595 176.300 -0.036 0.000 1.138 30 R CA 1.663 57.742 56.100 -0.035 0.000 0.936 30 R CB -0.704 29.579 30.300 -0.029 0.000 0.839 30 R HN 0.023 nan 8.270 nan 0.000 0.429 31 V N 2.090 121.981 119.914 -0.039 0.000 2.282 31 V HA -0.273 3.847 4.120 0.000 0.000 0.249 31 V C 2.408 178.477 176.094 -0.042 0.000 1.057 31 V CA 1.862 64.140 62.300 -0.037 0.000 1.032 31 V CB -0.581 31.218 31.823 -0.040 0.000 0.645 31 V HN 0.315 nan 8.190 nan 0.000 0.447 32 L N -0.498 120.691 121.223 -0.057 0.000 2.191 32 L HA -0.193 4.147 4.340 0.000 0.000 0.212 32 L C 2.570 179.411 176.870 -0.048 0.000 1.103 32 L CA 1.510 56.310 54.840 -0.066 0.000 0.769 32 L CB -0.612 41.384 42.059 -0.105 0.000 0.908 32 L HN 0.457 nan 8.230 nan 0.000 0.438 33 E N 0.177 120.353 120.200 -0.041 0.000 2.046 33 E HA -0.176 4.174 4.350 0.000 0.000 0.190 33 E C 2.366 178.955 176.600 -0.019 0.000 0.982 33 E CA 1.058 57.442 56.400 -0.027 0.000 0.800 33 E CB -0.137 29.548 29.700 -0.026 0.000 0.756 33 E HN 0.483 nan 8.360 nan 0.000 0.449 34 A N 1.427 124.234 122.820 -0.021 0.000 1.908 34 A HA -0.184 4.136 4.320 0.000 0.000 0.218 34 A C 2.219 179.796 177.584 -0.012 0.000 1.181 34 A CA 1.222 53.249 52.037 -0.016 0.000 0.627 34 A CB -0.698 18.292 19.000 -0.017 0.000 0.818 34 A HN 0.118 nan 8.150 nan 0.000 0.445 35 L N -0.876 120.339 121.223 -0.014 0.000 2.027 35 L HA -0.109 4.231 4.340 0.000 0.000 0.206 35 L C 2.391 179.264 176.870 0.004 0.000 1.074 35 L CA 0.892 55.728 54.840 -0.006 0.000 0.745 35 L CB -0.616 41.436 42.059 -0.011 0.000 0.898 35 L HN 0.318 nan 8.230 nan 0.000 0.433 36 L N -0.305 120.921 121.223 0.005 0.000 2.450 36 L HA -0.199 4.142 4.340 0.000 0.000 0.224 36 L C 2.402 179.282 176.870 0.018 0.000 1.149 36 L CA 0.475 55.330 54.840 0.026 0.000 0.816 36 L CB -0.229 41.850 42.059 0.033 0.000 0.932 36 L HN 0.286 nan 8.230 nan 0.000 0.449 37 L N -0.846 120.379 121.223 0.004 0.000 2.102 37 L HA -0.057 4.283 4.340 0.000 0.000 0.202 37 L C 2.185 179.051 176.870 -0.006 0.000 1.076 37 L CA 1.322 56.161 54.840 -0.003 0.000 0.761 37 L CB -0.048 42.007 42.059 -0.007 0.000 0.921 37 L HN -0.068 nan 8.230 nan 0.000 0.444 38 V N 1.125 121.036 119.914 -0.004 0.000 3.141 38 V HA -0.062 4.058 4.120 0.000 0.000 0.265 38 V C 1.340 177.432 176.094 -0.004 0.000 1.126 38 V CA 0.738 63.035 62.300 -0.005 0.000 1.141 38 V CB -1.432 30.389 31.823 -0.004 0.000 0.743 38 V HN 0.439 nan 8.190 nan 0.000 0.492 39 I N -1.712 118.859 120.570 0.000 0.000 2.575 39 I HA 0.386 4.556 4.170 0.000 0.000 0.285 39 I C 0.638 176.747 176.117 -0.013 0.000 1.085 39 I CA 0.052 61.353 61.300 0.002 0.000 1.403 39 I CB 0.618 38.629 38.000 0.019 0.000 1.409 39 I HN -0.103 nan 8.210 nan 0.000 0.557 40 D N 2.644 123.036 120.400 -0.014 0.000 2.395 40 D HA 0.135 4.775 4.640 0.000 0.000 0.213 40 D C -0.033 176.248 176.300 -0.031 0.000 1.110 40 D CA 0.360 54.343 54.000 -0.027 0.000 0.835 40 D CB 0.497 41.285 40.800 -0.019 0.000 0.965 40 D HN 0.912 nan 8.370 nan 0.000 0.505 41 T N -3.454 111.089 114.554 -0.017 0.000 2.853 41 T HA 0.538 4.888 4.350 0.000 0.000 0.311 41 T C -2.985 171.727 174.700 0.019 0.000 1.307 41 T CA -1.867 60.228 62.100 -0.008 0.000 1.019 41 T CB 1.594 70.465 68.868 0.004 0.000 1.264 41 T HN -0.362 nan 8.240 nan 0.000 0.497 42 P HA 0.289 nan 4.420 nan 0.000 0.266 42 P C -0.254 177.105 177.300 0.097 0.000 1.193 42 P CA -0.365 62.790 63.100 0.091 0.000 0.770 42 P CB 0.327 32.077 31.700 0.084 0.000 0.836 43 V N -0.461 119.543 119.914 0.150 0.000 2.994 43 V HA 0.706 4.826 4.120 0.000 0.000 0.318 43 V C 0.128 176.349 176.094 0.211 0.000 1.085 43 V CA -0.659 61.727 62.300 0.143 0.000 0.998 43 V CB 1.654 33.551 31.823 0.125 0.000 1.063 43 V HN 0.479 nan 8.190 nan 0.000 0.447 44 T N 0.528 115.187 114.554 0.176 0.000 2.929 44 T HA 0.615 4.966 4.350 0.000 0.000 0.284 44 T C 1.235 176.065 174.700 0.217 0.000 1.014 44 T CA 0.234 62.466 62.100 0.220 0.000 1.051 44 T CB 1.468 70.423 68.868 0.145 0.000 1.028 44 T HN 1.275 nan 8.240 nan 0.000 0.485 45 A N 3.122 126.107 122.820 0.276 0.000 1.917 45 A HA -0.092 4.228 4.320 0.000 0.000 0.219 45 A C 1.773 179.400 177.584 0.072 0.000 1.182 45 A CA 2.526 54.652 52.037 0.149 0.000 0.633 45 A CB -0.997 18.099 19.000 0.160 0.000 0.819 45 A HN 0.947 nan 8.150 nan 0.000 0.448 46 D N 0.100 120.552 120.400 0.087 0.000 2.117 46 D HA 0.017 4.657 4.640 0.000 0.000 0.197 46 D C 2.188 178.512 176.300 0.041 0.000 0.987 46 D CA 1.495 55.528 54.000 0.054 0.000 0.829 46 D CB -0.252 40.584 40.800 0.060 0.000 0.961 46 D HN 0.468 nan 8.370 nan 0.000 0.460 47 A N 0.486 123.339 122.820 0.054 0.000 1.877 47 A HA -0.132 4.188 4.320 0.000 0.000 0.216 47 A C 2.189 179.787 177.584 0.024 0.000 1.186 47 A CA 1.011 53.072 52.037 0.041 0.000 0.620 47 A CB -0.851 18.181 19.000 0.053 0.000 0.822 47 A HN 0.184 nan 8.150 nan 0.000 0.443 48 L N -0.822 120.415 121.223 0.023 0.000 2.017 48 L HA -0.201 4.139 4.340 0.000 0.000 0.208 48 L C 3.157 180.011 176.870 -0.026 0.000 1.073 48 L CA 1.085 55.920 54.840 -0.007 0.000 0.745 48 L CB -0.669 41.374 42.059 -0.027 0.000 0.894 48 L HN 0.450 nan 8.230 nan 0.000 0.432 49 A N 0.197 123.000 122.820 -0.027 0.000 1.873 49 A HA -0.270 4.050 4.320 0.000 0.000 0.218 49 A C 2.528 180.095 177.584 -0.027 0.000 1.193 49 A CA 2.212 54.224 52.037 -0.042 0.000 0.629 49 A CB -0.910 18.070 19.000 -0.033 0.000 0.826 49 A HN 0.431 nan 8.150 nan 0.000 0.447 50 A N -0.330 122.485 122.820 -0.008 0.000 1.858 50 A HA 0.140 4.460 4.320 0.000 0.000 0.216 50 A C 2.561 180.140 177.584 -0.008 0.000 1.190 50 A CA 2.395 54.430 52.037 -0.004 0.000 0.617 50 A CB -1.209 17.795 19.000 0.007 0.000 0.827 50 A HN 1.222 nan 8.150 nan 0.000 0.443 51 A N -1.808 121.008 122.820 -0.007 0.000 1.940 51 A HA -0.146 4.174 4.320 0.000 0.000 0.219 51 A C 2.291 179.865 177.584 -0.017 0.000 1.176 51 A CA 2.405 54.437 52.037 -0.009 0.000 0.631 51 A CB -1.022 17.975 19.000 -0.006 0.000 0.814 51 A HN 0.458 nan 8.150 nan 0.000 0.446 52 T N -2.191 112.347 114.554 -0.026 0.000 3.107 52 T HA 0.197 4.547 4.350 0.000 0.000 0.249 52 T C 0.330 175.008 174.700 -0.036 0.000 1.096 52 T CA 0.716 62.795 62.100 -0.035 0.000 1.012 52 T CB -0.350 68.488 68.868 -0.050 0.000 0.977 52 T HN 0.580 nan 8.240 nan 0.000 0.527 53 E N 0.685 120.867 120.200 -0.029 0.000 2.513 53 E HA -0.135 4.215 4.350 0.000 0.000 0.257 53 E C -0.465 176.113 176.600 -0.037 0.000 1.098 53 E CA 0.342 56.727 56.400 -0.026 0.000 0.752 53 E CB -0.479 29.209 29.700 -0.020 0.000 1.324 53 E HN 0.443 nan 8.360 nan 0.000 0.403 54 Q N -1.013 118.754 119.800 -0.056 0.000 2.445 54 Q HA 0.560 4.900 4.340 0.000 0.000 0.281 54 Q C -2.452 173.488 176.000 -0.099 0.000 1.101 54 Q CA -1.964 53.788 55.803 -0.086 0.000 0.833 54 Q CB 0.941 29.606 28.738 -0.123 0.000 1.416 54 Q HN -0.049 nan 8.270 nan 0.000 0.451 55 P HA 0.007 nan 4.420 nan 0.000 0.276 55 P C 1.007 178.171 177.300 -0.228 0.000 1.230 55 P CA -0.138 62.876 63.100 -0.143 0.000 0.776 55 P CB 0.728 32.324 31.700 -0.173 0.000 0.888 56 V N 2.781 122.650 119.914 -0.076 0.000 2.392 56 V HA -0.303 3.817 4.120 0.000 0.000 0.249 56 V C 1.855 177.896 176.094 -0.089 0.000 1.059 56 V CA 1.890 64.154 62.300 -0.060 0.000 1.051 56 V CB -2.133 29.706 31.823 0.026 0.000 0.658 56 V HN 0.577 nan 8.190 nan 0.000 0.455 57 Y N 1.828 122.126 120.300 -0.003 0.000 2.241 57 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 57 Y C 2.656 178.543 175.900 -0.021 0.000 1.166 57 Y CA 1.999 60.096 58.100 -0.006 0.000 1.203 57 Y CB -0.921 37.538 38.460 -0.002 0.000 0.977 57 Y HN 0.286 nan 8.280 nan 0.000 0.529 58 R N 0.810 120.731 120.500 -0.965 0.000 2.057 58 R HA -0.065 4.275 4.340 0.000 0.000 0.229 58 R C 2.014 178.126 176.300 -0.314 0.000 1.136 58 R CA 1.733 57.432 56.100 -0.668 0.000 0.952 58 R CB -0.487 29.362 30.300 -0.751 0.000 0.848 58 R HN 0.327 nan 8.270 nan 0.000 0.430 59 V N 1.426 121.172 119.914 -0.280 0.000 2.261 59 V HA -0.244 3.876 4.120 0.000 0.000 0.246 59 V C 2.534 178.486 176.094 -0.237 0.000 1.047 59 V CA 1.979 64.145 62.300 -0.222 0.000 1.015 59 V CB -0.946 30.772 31.823 -0.176 0.000 0.642 59 V HN 0.580 nan 8.190 nan 0.000 0.446 60 A N 0.160 122.884 122.820 -0.161 0.000 1.903 60 A HA -0.259 4.061 4.320 0.000 0.000 0.219 60 A C 2.433 179.940 177.584 -0.129 0.000 1.191 60 A CA 2.740 54.713 52.037 -0.107 0.000 0.638 60 A CB -0.978 18.038 19.000 0.025 0.000 0.823 60 A HN 0.629 nan 8.150 nan 0.000 0.451 61 A N -0.398 122.372 122.820 -0.083 0.000 1.877 61 A HA -0.167 4.153 4.320 0.000 0.000 0.216 61 A C 2.104 179.617 177.584 -0.120 0.000 1.186 61 A CA 2.307 54.312 52.037 -0.054 0.000 0.620 61 A CB -0.489 18.511 19.000 -0.000 0.000 0.822 61 A HN 0.565 nan 8.150 nan 0.000 0.443 62 K N -0.147 120.153 120.400 -0.167 0.000 2.063 62 K HA -0.076 4.244 4.320 0.000 0.000 0.208 62 K C 1.780 178.223 176.600 -0.262 0.000 1.048 62 K CA 1.560 57.738 56.287 -0.182 0.000 0.928 62 K CB -0.452 31.938 32.500 -0.182 0.000 0.713 62 K HN 0.442 nan 8.250 nan 0.000 0.442 63 L N 0.471 121.424 121.223 -0.450 0.000 2.083 63 L HA -0.187 4.153 4.340 0.000 0.000 0.209 63 L C 2.697 179.200 176.870 -0.612 0.000 1.083 63 L CA 1.048 55.435 54.840 -0.755 0.000 0.752 63 L CB -0.388 40.731 42.059 -1.567 0.000 0.899 63 L HN 0.320 nan 8.230 nan 0.000 0.433 64 Q N -0.437 119.143 119.800 -0.366 0.000 2.297 64 Q HA -0.118 4.223 4.340 0.000 0.000 0.204 64 Q C 2.108 178.102 176.000 -0.011 0.000 0.962 64 Q CA 1.079 56.870 55.803 -0.019 0.000 0.879 64 Q CB 0.007 28.809 28.738 0.107 0.000 0.947 64 Q HN 0.371 nan 8.270 nan 0.000 0.462 65 L N -0.387 120.796 121.223 -0.066 0.000 2.095 65 L HA -0.001 4.339 4.340 0.000 0.000 0.204 65 L C 2.018 178.867 176.870 -0.035 0.000 1.080 65 L CA 1.408 56.227 54.840 -0.035 0.000 0.759 65 L CB -0.355 41.677 42.059 -0.044 0.000 0.914 65 L HN 0.104 nan 8.230 nan 0.000 0.439 66 M N -0.758 118.798 119.600 -0.074 0.000 2.175 66 M HA -0.123 4.357 4.480 0.000 0.000 0.264 66 M C 2.231 178.528 176.300 -0.005 0.000 1.063 66 M CA 1.661 56.929 55.300 -0.053 0.000 1.119 66 M CB -0.534 32.011 32.600 -0.093 0.000 1.377 66 M HN 0.411 nan 8.290 nan 0.000 0.415 67 A N 0.186 123.016 122.820 0.016 0.000 1.930 67 A HA -0.150 4.170 4.320 0.000 0.000 0.217 67 A C 1.724 179.359 177.584 0.086 0.000 1.175 67 A CA 1.646 53.747 52.037 0.106 0.000 0.627 67 A CB -0.531 18.615 19.000 0.244 0.000 0.815 67 A HN 0.352 nan 8.150 nan 0.000 0.443 68 D N -0.026 120.411 120.400 0.062 0.000 2.117 68 D HA -0.118 4.522 4.640 0.000 0.000 0.198 68 D C 1.924 178.248 176.300 0.039 0.000 0.982 68 D CA 1.456 55.487 54.000 0.051 0.000 0.828 68 D CB -0.334 40.489 40.800 0.038 0.000 0.967 68 D HN 0.656 nan 8.370 nan 0.000 0.464 69 E N 0.430 120.646 120.200 0.026 0.000 2.051 69 E HA -0.107 4.243 4.350 0.000 0.000 0.192 69 E C 2.423 179.041 176.600 0.030 0.000 0.991 69 E CA 0.473 56.886 56.400 0.021 0.000 0.799 69 E CB -0.126 29.578 29.700 0.008 0.000 0.748 69 E HN 0.232 nan 8.360 nan 0.000 0.449 70 L N 0.655 121.901 121.223 0.039 0.000 2.042 70 L HA -0.184 4.156 4.340 0.000 0.000 0.210 70 L C 2.853 179.761 176.870 0.064 0.000 1.076 70 L CA 1.634 56.504 54.840 0.050 0.000 0.749 70 L CB -0.642 41.456 42.059 0.064 0.000 0.893 70 L HN 0.270 nan 8.230 nan 0.000 0.432 71 T N -1.730 112.865 114.554 0.068 0.000 3.113 71 T HA 0.005 4.355 4.350 0.000 0.000 0.256 71 T C 1.668 176.401 174.700 0.054 0.000 1.131 71 T CA 0.778 62.919 62.100 0.069 0.000 1.074 71 T CB -0.059 68.849 68.868 0.066 0.000 0.944 71 T HN 0.400 nan 8.240 nan 0.000 0.516 72 G N 1.860 110.687 108.800 0.045 0.000 2.464 72 G HA2 -0.050 3.910 3.960 0.000 0.000 0.217 72 G HA3 -0.050 3.910 3.960 0.000 0.000 0.217 72 G C 1.636 176.557 174.900 0.036 0.000 1.138 72 G CA 0.295 45.416 45.100 0.035 0.000 0.793 72 G HN 0.686 nan 8.290 nan 0.000 0.539 73 R N -0.233 120.291 120.500 0.041 0.000 2.468 73 R HA 0.235 4.575 4.340 0.000 0.000 0.280 73 R C 0.168 176.506 176.300 0.063 0.000 0.963 73 R CA 0.285 56.410 56.100 0.041 0.000 1.083 73 R CB -0.057 30.261 30.300 0.029 0.000 1.200 73 R HN -0.018 nan 8.270 nan 0.000 0.541 74 D N 1.586 122.034 120.400 0.080 0.000 2.689 74 D HA -0.174 4.467 4.640 0.000 0.000 0.237 74 D C -0.534 175.872 176.300 0.176 0.000 1.148 74 D CA 0.834 54.910 54.000 0.127 0.000 0.656 74 D CB -0.978 39.895 40.800 0.121 0.000 1.050 74 D HN 0.428 nan 8.370 nan 0.000 0.426 75 S N -1.446 114.325 115.700 0.119 0.000 2.580 75 S HA 0.405 4.876 4.470 0.000 0.000 0.266 75 S C 1.871 176.520 174.600 0.082 0.000 1.354 75 S CA 0.400 58.639 58.200 0.066 0.000 1.008 75 S CB 1.123 64.346 63.200 0.038 0.000 0.898 75 S HN 0.421 nan 8.310 nan 0.000 0.555 76 G N 2.016 110.727 108.800 -0.148 0.000 2.484 76 G HA2 0.111 4.071 3.960 0.000 0.000 0.218 76 G HA3 0.111 4.071 3.960 0.000 0.000 0.218 76 G C 0.416 175.294 174.900 -0.037 0.000 1.130 76 G CA 0.218 45.096 45.100 -0.370 0.000 0.784 76 G HN 0.669 nan 8.290 nan 0.000 0.543 77 I N 0.991 121.565 120.570 0.007 0.000 2.353 77 I HA 0.267 4.437 4.170 0.000 0.000 0.293 77 I C -1.111 175.079 176.117 0.121 0.000 0.992 77 I CA -0.689 60.652 61.300 0.068 0.000 1.268 77 I CB 1.866 39.889 38.000 0.039 0.000 1.387 77 I HN -0.139 nan 8.210 nan 0.000 0.478 78 D N 6.818 127.321 120.400 0.171 0.000 2.505 78 D HA 0.248 4.888 4.640 0.000 0.000 0.250 78 D C -1.140 175.299 176.300 0.232 0.000 1.164 78 D CA -0.594 53.513 54.000 0.178 0.000 0.870 78 D CB 1.569 42.466 40.800 0.162 0.000 1.160 78 D HN 0.194 nan 8.370 nan 0.000 0.549 79 L N 4.652 126.010 121.223 0.225 0.000 2.325 79 L HA 0.403 4.743 4.340 0.000 0.000 0.284 79 L C -0.228 176.847 176.870 0.342 0.000 1.089 79 L CA 0.292 55.324 54.840 0.320 0.000 0.836 79 L CB 0.011 42.234 42.059 0.274 0.000 1.184 79 L HN 0.327 nan 8.230 nan 0.000 0.444 80 R N 3.357 124.020 120.500 0.271 0.000 2.803 80 R HA 0.383 4.723 4.340 0.000 0.000 0.276 80 R C -1.034 175.183 176.300 -0.138 0.000 0.978 80 R CA -0.904 55.184 56.100 -0.021 0.000 0.939 80 R CB 1.762 31.826 30.300 -0.394 0.000 1.179 80 R HN 0.660 nan 8.270 nan 0.000 0.472 81 H N 0.832 119.514 119.070 -0.647 0.000 2.459 81 H HA 0.310 4.866 4.556 0.000 0.000 0.332 81 H C -1.198 173.810 175.328 -0.534 0.000 1.094 81 H CA -0.031 55.407 56.048 -1.017 0.000 1.224 81 H CB 1.943 30.661 29.762 -1.740 0.000 1.449 81 H HN 0.442 nan 8.280 nan 0.000 0.484 82 T N 1.446 115.489 114.554 -0.852 0.000 2.887 82 T HA 0.106 4.456 4.350 0.000 0.000 0.292 82 T C 1.367 175.680 174.700 -0.646 0.000 1.087 82 T CA 0.016 61.768 62.100 -0.580 0.000 1.009 82 T CB 1.205 69.919 68.868 -0.256 0.000 1.203 82 T HN 0.754 nan 8.240 nan 0.000 0.518 83 S N 1.123 116.603 115.700 -0.366 0.000 2.402 83 S HA -0.140 4.330 4.470 0.000 0.000 0.233 83 S C 1.319 175.818 174.600 -0.168 0.000 1.030 83 S CA 1.670 59.726 58.200 -0.241 0.000 1.003 83 S CB -0.583 62.539 63.200 -0.130 0.000 0.813 83 S HN 0.807 nan 8.310 nan 0.000 0.477 84 E N 1.283 121.399 120.200 -0.141 0.000 2.482 84 E HA 0.348 4.698 4.350 0.000 0.000 0.196 84 E C 1.176 177.760 176.600 -0.028 0.000 1.047 84 E CA 0.194 56.560 56.400 -0.056 0.000 0.869 84 E CB -0.021 29.666 29.700 -0.021 0.000 0.836 84 E HN 0.727 nan 8.360 nan 0.000 0.520 85 G N 0.422 109.152 108.800 -0.117 0.000 2.295 85 G HA2 -0.147 3.813 3.960 0.000 0.000 0.195 85 G HA3 -0.147 3.813 3.960 0.000 0.000 0.195 85 G C -1.764 173.157 174.900 0.035 0.000 1.269 85 G CA -0.765 44.358 45.100 0.040 0.000 1.170 85 G HN 0.135 nan 8.290 nan 0.000 0.511 86 W N 0.845 122.279 121.300 0.223 0.000 2.570 86 W HA 0.872 5.532 4.660 0.000 0.000 0.337 86 W C 0.698 177.325 176.519 0.180 0.000 1.067 86 W CA -0.429 57.053 57.345 0.227 0.000 1.229 86 W CB 1.807 31.373 29.460 0.177 0.000 1.355 86 W HN 0.680 nan 8.180 nan 0.000 0.555 87 R N 2.522 123.325 120.500 0.505 0.000 2.634 87 R HA 0.386 4.726 4.340 0.000 0.000 0.263 87 R C -1.202 175.344 176.300 0.408 0.000 1.060 87 R CA -0.728 55.580 56.100 0.346 0.000 0.898 87 R CB 1.352 31.771 30.300 0.198 0.000 1.253 87 R HN 0.574 nan 8.270 nan 0.000 0.461 88 M N 4.074 123.784 119.600 0.184 0.000 2.146 88 M HA 0.277 4.757 4.480 0.000 0.000 0.352 88 M C -1.202 175.153 176.300 0.092 0.000 1.343 88 M CA 0.042 55.461 55.300 0.198 0.000 1.115 88 M CB 0.529 33.186 32.600 0.095 0.000 1.657 88 M HN 0.425 nan 8.290 nan 0.000 0.471 89 Y N 0.343 120.690 120.300 0.079 0.000 2.621 89 Y HA 0.390 4.941 4.550 0.000 0.000 0.334 89 Y C 0.708 176.654 175.900 0.076 0.000 1.074 89 Y CA -1.161 56.980 58.100 0.068 0.000 1.149 89 Y CB 1.259 39.757 38.460 0.064 0.000 1.302 89 Y HN 0.432 nan 8.280 nan 0.000 0.501 90 T N 2.375 117.072 114.554 0.239 0.000 2.832 90 T HA 0.215 4.565 4.350 0.000 0.000 0.296 90 T C 0.089 174.942 174.700 0.254 0.000 0.968 90 T CA -0.515 61.706 62.100 0.202 0.000 1.107 90 T CB 0.006 68.975 68.868 0.170 0.000 0.916 90 T HN 0.393 nan 8.240 nan 0.000 0.517 91 R N 2.814 123.499 120.500 0.308 0.000 2.489 91 R HA 0.294 4.634 4.340 0.000 0.000 0.287 91 R C 1.577 178.015 176.300 0.231 0.000 1.053 91 R CA 0.174 56.453 56.100 0.298 0.000 1.036 91 R CB 0.156 30.703 30.300 0.410 0.000 0.966 91 R HN 0.830 nan 8.270 nan 0.000 0.432 92 A N 5.730 128.610 122.820 0.100 0.000 1.883 92 A HA -0.362 3.958 4.320 0.000 0.000 0.222 92 A C 1.839 179.406 177.584 -0.029 0.000 1.339 92 A CA 2.451 54.508 52.037 0.034 0.000 0.692 92 A CB -0.843 18.153 19.000 -0.006 0.000 0.845 92 A HN 0.997 nan 8.150 nan 0.000 0.467 93 R N -1.708 118.680 120.500 -0.187 0.000 2.276 93 R HA -0.147 4.193 4.340 0.000 0.000 0.243 93 R C 1.054 177.173 176.300 -0.303 0.000 1.161 93 R CA 1.944 57.852 56.100 -0.320 0.000 1.007 93 R CB -0.735 29.255 30.300 -0.516 0.000 0.867 93 R HN 0.482 nan 8.270 nan 0.000 0.472 94 F N 0.771 120.803 119.950 0.137 0.000 2.732 94 F HA 0.407 4.934 4.527 0.000 0.000 0.303 94 F C 2.309 178.238 175.800 0.215 0.000 1.110 94 F CA -0.235 57.898 58.000 0.223 0.000 1.355 94 F CB 0.094 39.169 39.000 0.125 0.000 1.081 94 F HN 0.084 nan 8.300 nan 0.000 0.565 95 A N 1.286 124.244 122.820 0.230 0.000 1.873 95 A HA -0.174 4.146 4.320 0.000 0.000 0.218 95 A C 0.015 177.672 177.584 0.122 0.000 1.193 95 A CA 1.756 53.885 52.037 0.154 0.000 0.629 95 A CB -1.885 17.164 19.000 0.082 0.000 0.826 95 A HN 0.213 nan 8.150 nan 0.000 0.447 96 P HA -0.212 nan 4.420 nan 0.000 0.218 96 P C 0.917 178.158 177.300 -0.098 0.000 1.154 96 P CA 1.667 64.720 63.100 -0.078 0.000 0.872 96 P CB -0.242 31.335 31.700 -0.206 0.000 0.790 97 Y N -1.439 118.918 120.300 0.096 0.000 2.242 97 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 97 Y C 2.370 178.309 175.900 0.064 0.000 1.137 97 Y CA 0.687 58.838 58.100 0.085 0.000 1.181 97 Y CB -1.314 37.215 38.460 0.116 0.000 0.989 97 Y HN -0.233 nan 8.280 nan 0.000 0.527 98 V N -0.033 120.017 119.914 0.227 0.000 2.295 98 V HA -0.257 3.863 4.120 0.000 0.000 0.246 98 V C 2.268 178.413 176.094 0.086 0.000 1.049 98 V CA 1.857 64.240 62.300 0.138 0.000 1.024 98 V CB -0.483 31.417 31.823 0.128 0.000 0.648 98 V HN 0.396 nan 8.190 nan 0.000 0.447 99 E N 0.497 120.736 120.200 0.065 0.000 2.021 99 E HA -0.275 4.075 4.350 0.000 0.000 0.200 99 E C 2.353 178.969 176.600 0.027 0.000 1.015 99 E CA 1.813 58.234 56.400 0.034 0.000 0.824 99 E CB -0.189 29.519 29.700 0.013 0.000 0.762 99 E HN 0.584 nan 8.360 nan 0.000 0.454 100 K N 0.667 121.078 120.400 0.018 0.000 2.020 100 K HA -0.181 4.139 4.320 0.000 0.000 0.212 100 K C 2.284 178.905 176.600 0.035 0.000 1.050 100 K CA 1.036 57.333 56.287 0.017 0.000 0.929 100 K CB -0.420 32.083 32.500 0.005 0.000 0.714 100 K HN 0.168 nan 8.250 nan 0.000 0.443 101 L N 1.796 123.053 121.223 0.056 0.000 2.021 101 L HA -0.233 4.107 4.340 0.000 0.000 0.215 101 L C 2.113 179.004 176.870 0.035 0.000 1.074 101 L CA 1.829 56.700 54.840 0.052 0.000 0.760 101 L CB -0.701 41.396 42.059 0.064 0.000 0.889 101 L HN 0.272 nan 8.230 nan 0.000 0.433 102 L N -0.822 120.421 121.223 0.033 0.000 2.027 102 L HA -0.252 4.088 4.340 0.000 0.000 0.206 102 L C 2.700 179.582 176.870 0.019 0.000 1.074 102 L CA 0.939 55.794 54.840 0.024 0.000 0.745 102 L CB -0.632 41.441 42.059 0.024 0.000 0.898 102 L HN 0.260 nan 8.230 nan 0.000 0.433 103 L N -0.254 120.981 121.223 0.019 0.000 2.129 103 L HA -0.221 4.119 4.340 0.000 0.000 0.212 103 L C 0.993 177.872 176.870 0.014 0.000 1.087 103 L CA 0.851 55.699 54.840 0.014 0.000 0.757 103 L CB -0.600 41.466 42.059 0.012 0.000 0.896 103 L HN 0.286 nan 8.230 nan 0.000 0.434 104 D N 0.297 120.707 120.400 0.017 0.000 2.644 104 D HA 0.036 4.677 4.640 0.000 0.000 0.252 104 D C 1.235 177.544 176.300 0.015 0.000 1.254 104 D CA 0.625 54.635 54.000 0.017 0.000 0.884 104 D CB 0.290 41.102 40.800 0.020 0.000 1.034 104 D HN 0.393 nan 8.370 nan 0.000 0.473 105 G N -0.572 108.236 108.800 0.013 0.000 2.512 105 G HA2 0.133 4.093 3.960 0.000 0.000 0.193 105 G HA3 0.133 4.093 3.960 0.000 0.000 0.193 105 G C 1.471 176.377 174.900 0.010 0.000 1.278 105 G CA 0.509 45.616 45.100 0.012 0.000 0.722 105 G HN 0.280 nan 8.290 nan 0.000 0.925 106 A N 0.701 123.527 122.820 0.011 0.000 1.927 106 A HA 0.009 4.329 4.320 0.000 0.000 0.220 106 A C 1.516 179.105 177.584 0.009 0.000 1.185 106 A CA 1.043 53.086 52.037 0.010 0.000 0.639 106 A CB -0.202 18.804 19.000 0.010 0.000 0.820 106 A HN 0.320 nan 8.150 nan 0.000 0.451 107 R N 0.335 120.841 120.500 0.011 0.000 2.310 107 R HA 0.396 4.736 4.340 0.000 0.000 0.324 107 R C -0.194 176.113 176.300 0.011 0.000 0.955 107 R CA 0.185 56.291 56.100 0.011 0.000 0.830 107 R CB 1.379 31.686 30.300 0.013 0.000 1.154 107 R HN 0.495 nan 8.270 nan 0.000 0.458 108 T N -0.142 114.417 114.554 0.010 0.000 2.766 108 T HA 0.128 4.478 4.350 0.000 0.000 0.295 108 T C 0.575 175.282 174.700 0.011 0.000 1.024 108 T CA -0.833 61.273 62.100 0.010 0.000 1.018 108 T CB 0.883 69.756 68.868 0.008 0.000 1.002 108 T HN 0.283 nan 8.240 nan 0.000 0.532 109 K N 0.125 120.532 120.400 0.011 0.000 2.285 109 K HA 0.166 4.486 4.320 0.000 0.000 0.255 109 K C -0.446 176.162 176.600 0.014 0.000 1.000 109 K CA -0.131 56.164 56.287 0.014 0.000 0.887 109 K CB -0.385 32.122 32.500 0.013 0.000 0.997 109 K HN 0.645 nan 8.250 nan 0.000 0.510 110 L N 2.893 124.127 121.223 0.018 0.000 2.305 110 L HA 0.214 4.554 4.340 0.000 0.000 0.281 110 L C 0.399 177.279 176.870 0.016 0.000 1.085 110 L CA -0.593 54.258 54.840 0.019 0.000 0.813 110 L CB 1.123 43.199 42.059 0.027 0.000 1.157 110 L HN 0.923 nan 8.230 nan 0.000 0.436 111 T N -0.423 114.138 114.554 0.011 0.000 2.802 111 T HA 0.066 4.416 4.350 0.000 0.000 0.305 111 T C 1.116 175.823 174.700 0.012 0.000 1.053 111 T CA -0.439 61.667 62.100 0.009 0.000 1.058 111 T CB 1.005 69.876 68.868 0.005 0.000 0.988 111 T HN 0.671 nan 8.240 nan 0.000 0.539 112 R N 0.770 121.277 120.500 0.011 0.000 2.096 112 R HA -0.077 4.263 4.340 0.000 0.000 0.235 112 R C 2.526 178.833 176.300 0.011 0.000 1.127 112 R CA 1.417 57.526 56.100 0.014 0.000 0.968 112 R CB -0.991 29.316 30.300 0.011 0.000 0.861 112 R HN 0.845 nan 8.270 nan 0.000 0.440 113 A N 0.715 123.538 122.820 0.005 0.000 1.908 113 A HA -0.140 4.180 4.320 0.000 0.000 0.218 113 A C 2.361 179.944 177.584 -0.002 0.000 1.181 113 A CA 1.753 53.790 52.037 -0.001 0.000 0.627 113 A CB -0.855 18.142 19.000 -0.005 0.000 0.818 113 A HN 0.544 nan 8.150 nan 0.000 0.445 114 A N -0.382 122.438 122.820 0.000 0.000 1.858 114 A HA -0.030 4.290 4.320 0.000 0.000 0.216 114 A C 2.001 179.591 177.584 0.009 0.000 1.190 114 A CA 1.689 53.725 52.037 -0.002 0.000 0.617 114 A CB -0.580 18.421 19.000 0.002 0.000 0.827 114 A HN 0.380 nan 8.150 nan 0.000 0.443 115 L N -0.270 120.968 121.223 0.026 0.000 2.042 115 L HA -0.190 4.150 4.340 0.000 0.000 0.210 115 L C 2.382 179.281 176.870 0.047 0.000 1.076 115 L CA 2.278 57.146 54.840 0.047 0.000 0.749 115 L CB -1.708 40.384 42.059 0.054 0.000 0.893 115 L HN 0.500 nan 8.230 nan 0.000 0.432 116 E N -0.435 119.783 120.200 0.031 0.000 2.033 116 E HA -0.245 4.105 4.350 0.000 0.000 0.199 116 E C 2.250 178.862 176.600 0.020 0.000 1.011 116 E CA 2.238 58.654 56.400 0.027 0.000 0.815 116 E CB -0.181 29.525 29.700 0.011 0.000 0.755 116 E HN 0.455 nan 8.360 nan 0.000 0.451 117 T N -0.547 114.006 114.554 -0.003 0.000 2.962 117 T HA -0.066 4.285 4.350 0.000 0.000 0.270 117 T C 1.852 176.529 174.700 -0.037 0.000 1.088 117 T CA 0.804 62.888 62.100 -0.026 0.000 1.127 117 T CB -0.199 68.639 68.868 -0.051 0.000 0.883 117 T HN 0.180 nan 8.240 nan 0.000 0.493 118 L N 0.343 121.552 121.223 -0.023 0.000 2.027 118 L HA 0.090 4.430 4.340 0.000 0.000 0.206 118 L C 2.980 179.821 176.870 -0.049 0.000 1.074 118 L CA 1.606 56.412 54.840 -0.056 0.000 0.745 118 L CB -0.946 41.113 42.059 -0.001 0.000 0.898 118 L HN 0.436 nan 8.230 nan 0.000 0.433 119 A N -0.600 122.253 122.820 0.056 0.000 1.940 119 A HA -0.177 4.143 4.320 0.000 0.000 0.219 119 A C 2.190 179.894 177.584 0.199 0.000 1.176 119 A CA 1.859 54.004 52.037 0.180 0.000 0.631 119 A CB -0.861 18.285 19.000 0.244 0.000 0.814 119 A HN 0.337 nan 8.150 nan 0.000 0.446 120 V N -0.490 119.478 119.914 0.091 0.000 2.287 120 V HA -0.244 3.876 4.120 0.000 0.000 0.248 120 V C 2.563 178.683 176.094 0.042 0.000 1.053 120 V CA 2.075 64.416 62.300 0.068 0.000 1.027 120 V CB -0.803 31.028 31.823 0.014 0.000 0.646 120 V HN 0.380 nan 8.190 nan 0.000 0.447 121 V N 0.125 120.022 119.914 -0.029 0.000 2.343 121 V HA -0.236 3.884 4.120 0.000 0.000 0.247 121 V C 2.682 178.715 176.094 -0.102 0.000 1.051 121 V CA 1.912 64.173 62.300 -0.064 0.000 1.036 121 V CB -1.075 30.677 31.823 -0.119 0.000 0.654 121 V HN 0.559 nan 8.190 nan 0.000 0.451 122 A N -0.885 121.826 122.820 -0.183 0.000 1.865 122 A HA -0.242 4.078 4.320 0.000 0.000 0.217 122 A C 2.047 179.525 177.584 -0.175 0.000 1.191 122 A CA 2.063 53.925 52.037 -0.292 0.000 0.623 122 A CB -0.799 17.979 19.000 -0.370 0.000 0.826 122 A HN 0.577 nan 8.150 nan 0.000 0.444 123 Y N -1.034 119.256 120.300 -0.018 0.000 2.457 123 Y HA 0.060 4.610 4.550 0.000 0.000 0.292 123 Y C 2.307 178.208 175.900 0.002 0.000 1.125 123 Y CA 1.129 59.233 58.100 0.008 0.000 1.254 123 Y CB 0.106 38.574 38.460 0.014 0.000 1.012 123 Y HN 0.199 nan 8.280 nan 0.000 0.555 124 R N -0.625 119.951 120.500 0.126 0.000 2.472 124 R HA 0.051 4.392 4.340 0.000 0.000 0.279 124 R C 1.013 177.339 176.300 0.043 0.000 0.953 124 R CA -0.021 56.125 56.100 0.077 0.000 1.088 124 R CB 0.306 30.644 30.300 0.063 0.000 1.197 124 R HN 0.146 nan 8.270 nan 0.000 0.536 125 Q N 1.395 121.207 119.800 0.019 0.000 2.712 125 Q HA -0.236 4.104 4.340 0.000 0.000 0.472 125 Q C -1.959 174.056 176.000 0.024 0.000 0.478 125 Q CA 1.913 57.715 55.803 -0.001 0.000 1.019 125 Q CB -1.645 27.090 28.738 -0.004 0.000 1.742 125 Q HN 0.150 nan 8.270 nan 0.000 1.116 126 P HA 0.096 nan 4.420 nan 0.000 0.259 126 P C -1.391 175.937 177.300 0.047 0.000 1.211 126 P CA 0.723 63.839 63.100 0.028 0.000 0.810 126 P CB 0.114 31.821 31.700 0.012 0.000 0.815 127 V N 0.879 120.844 119.914 0.086 0.000 2.932 127 V HA 0.670 4.790 4.120 0.000 0.000 0.307 127 V C -0.098 176.103 176.094 0.179 0.000 1.147 127 V CA -0.965 61.394 62.300 0.099 0.000 0.951 127 V CB 1.739 33.607 31.823 0.075 0.000 1.031 127 V HN 0.418 nan 8.190 nan 0.000 0.426 128 T N 0.751 115.388 114.554 0.137 0.000 2.913 128 T HA 0.448 4.798 4.350 0.000 0.000 0.287 128 T C 1.107 175.893 174.700 0.143 0.000 1.008 128 T CA 0.002 62.211 62.100 0.182 0.000 1.067 128 T CB 1.294 70.222 68.868 0.100 0.000 0.996 128 T HN 1.064 nan 8.240 nan 0.000 0.513 129 R N 1.165 121.752 120.500 0.146 0.000 2.189 129 R HA 0.090 4.431 4.340 0.000 0.000 0.223 129 R C 2.286 178.584 176.300 -0.003 0.000 1.092 129 R CA 1.107 57.194 56.100 -0.021 0.000 0.989 129 R CB -1.016 29.228 30.300 -0.094 0.000 0.876 129 R HN 0.640 nan 8.270 nan 0.000 0.457 130 A N 1.687 124.526 122.820 0.032 0.000 1.940 130 A HA -0.164 4.156 4.320 0.000 0.000 0.219 130 A C 2.272 179.863 177.584 0.010 0.000 1.176 130 A CA 1.582 53.630 52.037 0.018 0.000 0.631 130 A CB -0.544 18.472 19.000 0.027 0.000 0.814 130 A HN 0.432 nan 8.150 nan 0.000 0.446 131 R N -0.655 119.856 120.500 0.017 0.000 2.161 131 R HA 0.034 4.374 4.340 0.000 0.000 0.213 131 R C 1.662 177.962 176.300 -0.001 0.000 1.055 131 R CA 1.113 57.220 56.100 0.012 0.000 0.996 131 R CB -0.116 30.197 30.300 0.022 0.000 0.901 131 R HN 0.328 nan 8.270 nan 0.000 0.456 132 V N -0.097 119.809 119.914 -0.013 0.000 2.379 132 V HA -0.165 3.955 4.120 0.000 0.000 0.245 132 V C 2.224 178.298 176.094 -0.034 0.000 1.044 132 V CA 1.910 64.190 62.300 -0.034 0.000 1.036 132 V CB -0.163 31.613 31.823 -0.078 0.000 0.664 132 V HN 0.348 nan 8.190 nan 0.000 0.453 133 S N -0.194 115.486 115.700 -0.034 0.000 2.368 133 S HA -0.169 4.301 4.470 0.000 0.000 0.225 133 S C 2.136 176.725 174.600 -0.018 0.000 1.030 133 S CA 1.650 59.834 58.200 -0.028 0.000 0.999 133 S CB -0.280 62.906 63.200 -0.024 0.000 0.844 133 S HN 0.603 nan 8.310 nan 0.000 0.459 134 A N 0.749 123.562 122.820 -0.011 0.000 1.855 134 A HA 0.005 4.325 4.320 0.000 0.000 0.215 134 A C 2.315 179.894 177.584 -0.009 0.000 1.191 134 A CA 1.708 53.740 52.037 -0.007 0.000 0.613 134 A CB -1.124 17.874 19.000 -0.003 0.000 0.829 134 A HN 0.423 nan 8.150 nan 0.000 0.442 135 V N 0.273 120.182 119.914 -0.009 0.000 2.469 135 V HA -0.230 3.890 4.120 0.000 0.000 0.251 135 V C 2.650 178.737 176.094 -0.012 0.000 1.064 135 V CA 2.045 64.340 62.300 -0.009 0.000 1.066 135 V CB -0.781 31.038 31.823 -0.007 0.000 0.667 135 V HN 0.443 nan 8.190 nan 0.000 0.461 136 R N -0.368 120.122 120.500 -0.015 0.000 2.200 136 R HA 0.124 4.464 4.340 0.000 0.000 0.208 136 R C 1.778 178.069 176.300 -0.014 0.000 1.033 136 R CA 0.877 56.967 56.100 -0.016 0.000 1.000 136 R CB -0.347 29.940 30.300 -0.022 0.000 0.906 136 R HN 0.608 nan 8.270 nan 0.000 0.462 137 G N 1.203 109.995 108.800 -0.013 0.000 2.160 137 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 137 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 137 G C 0.077 174.970 174.900 -0.012 0.000 1.022 137 G CA 0.441 45.535 45.100 -0.011 0.000 0.741 137 G HN 0.368 nan 8.290 nan 0.000 0.508 138 V N -4.004 115.901 119.914 -0.015 0.000 3.282 138 V HA 0.769 4.889 4.120 0.000 0.000 0.295 138 V C -0.045 176.037 176.094 -0.019 0.000 1.451 138 V CA -1.091 61.200 62.300 -0.015 0.000 1.062 138 V CB 1.298 33.112 31.823 -0.015 0.000 1.128 138 V HN 0.607 nan 8.190 nan 0.000 0.456 139 N N 0.337 119.026 118.700 -0.018 0.000 2.492 139 N HA 0.450 5.190 4.740 0.000 0.000 0.260 139 N C 0.362 175.854 175.510 -0.031 0.000 1.215 139 N CA 0.523 53.560 53.050 -0.022 0.000 0.923 139 N CB 1.554 40.030 38.487 -0.017 0.000 1.092 139 N HN 1.261 nan 8.380 nan 0.000 0.448 140 V N -0.991 118.897 119.914 -0.043 0.000 3.166 140 V HA 0.327 4.447 4.120 0.000 0.000 0.332 140 V C 0.428 176.480 176.094 -0.070 0.000 1.434 140 V CA -0.352 61.913 62.300 -0.059 0.000 1.121 140 V CB 0.376 32.152 31.823 -0.078 0.000 1.062 140 V HN 0.519 nan 8.190 nan 0.000 0.489 141 D N 2.658 123.027 120.400 -0.053 0.000 2.117 141 D HA -0.120 4.521 4.640 0.000 0.000 0.197 141 D C 2.246 178.519 176.300 -0.044 0.000 0.987 141 D CA 2.014 55.985 54.000 -0.049 0.000 0.829 141 D CB -0.021 40.763 40.800 -0.028 0.000 0.961 141 D HN 0.607 nan 8.370 nan 0.000 0.460 142 A N 0.841 123.641 122.820 -0.034 0.000 1.877 142 A HA -0.132 4.188 4.320 0.000 0.000 0.216 142 A C 2.571 180.135 177.584 -0.033 0.000 1.186 142 A CA 1.313 53.334 52.037 -0.026 0.000 0.620 142 A CB -0.764 18.224 19.000 -0.019 0.000 0.822 142 A HN 0.155 nan 8.150 nan 0.000 0.443 143 V N -0.147 119.741 119.914 -0.043 0.000 2.548 143 V HA -0.227 3.893 4.120 0.000 0.000 0.249 143 V C 2.647 178.698 176.094 -0.072 0.000 1.055 143 V CA 1.722 63.993 62.300 -0.047 0.000 1.065 143 V CB -0.617 31.177 31.823 -0.048 0.000 0.681 143 V HN 0.472 nan 8.190 nan 0.000 0.462 144 M N -0.415 119.123 119.600 -0.104 0.000 2.086 144 M HA -0.146 4.334 4.480 0.000 0.000 0.261 144 M C 2.275 178.515 176.300 -0.099 0.000 1.067 144 M CA 1.691 56.893 55.300 -0.162 0.000 1.116 144 M CB -1.293 31.168 32.600 -0.231 0.000 1.348 144 M HN 0.273 nan 8.290 nan 0.000 0.407 145 R N 0.192 120.657 120.500 -0.059 0.000 2.097 145 R HA -0.200 4.140 4.340 0.000 0.000 0.236 145 R C 2.268 178.560 176.300 -0.013 0.000 1.135 145 R CA 2.857 58.944 56.100 -0.022 0.000 0.934 145 R CB -0.585 29.707 30.300 -0.013 0.000 0.846 145 R HN 0.558 nan 8.270 nan 0.000 0.431 146 T N -0.466 114.078 114.554 -0.016 0.000 2.684 146 T HA -0.146 4.204 4.350 0.000 0.000 0.267 146 T C 2.159 176.857 174.700 -0.003 0.000 1.036 146 T CA 1.515 63.612 62.100 -0.006 0.000 1.148 146 T CB -0.549 68.316 68.868 -0.005 0.000 0.863 146 T HN 0.264 nan 8.240 nan 0.000 0.436 147 L N 0.279 121.491 121.223 -0.018 0.000 2.079 147 L HA -0.041 4.299 4.340 0.000 0.000 0.210 147 L C 2.842 179.713 176.870 0.003 0.000 1.081 147 L CA 1.270 56.100 54.840 -0.015 0.000 0.752 147 L CB -0.595 41.432 42.059 -0.053 0.000 0.896 147 L HN 0.317 nan 8.230 nan 0.000 0.433 148 L N -0.749 120.477 121.223 0.005 0.000 2.023 148 L HA -0.144 4.196 4.340 0.000 0.000 0.205 148 L C 2.889 179.781 176.870 0.038 0.000 1.073 148 L CA 1.147 56.012 54.840 0.041 0.000 0.745 148 L CB -0.759 41.337 42.059 0.062 0.000 0.900 148 L HN 0.199 nan 8.230 nan 0.000 0.435 149 A N 0.199 123.035 122.820 0.027 0.000 1.940 149 A HA -0.199 4.121 4.320 0.000 0.000 0.219 149 A C 2.223 179.822 177.584 0.025 0.000 1.176 149 A CA 1.481 53.532 52.037 0.024 0.000 0.631 149 A CB -0.515 18.495 19.000 0.017 0.000 0.814 149 A HN 0.372 nan 8.150 nan 0.000 0.446 150 R N -1.136 119.379 120.500 0.026 0.000 2.319 150 R HA 0.179 4.519 4.340 0.000 0.000 0.204 150 R C 1.221 177.545 176.300 0.041 0.000 0.954 150 R CA 0.446 56.564 56.100 0.031 0.000 1.066 150 R CB -0.281 30.038 30.300 0.031 0.000 0.991 150 R HN 0.661 nan 8.270 nan 0.000 0.486 151 G N 1.167 109.993 108.800 0.042 0.000 2.203 151 G HA2 -0.239 3.721 3.960 0.000 0.000 0.263 151 G HA3 -0.239 3.721 3.960 0.000 0.000 0.263 151 G C 0.670 175.612 174.900 0.069 0.000 1.012 151 G CA -0.091 45.040 45.100 0.051 0.000 0.749 151 G HN 0.198 nan 8.290 nan 0.000 0.512 152 L N -0.354 120.910 121.223 0.068 0.000 2.341 152 L HA 0.386 4.726 4.340 0.000 0.000 0.214 152 L C 1.779 178.664 176.870 0.025 0.000 1.115 152 L CA 1.734 56.631 54.840 0.095 0.000 0.820 152 L CB -0.902 41.213 42.059 0.095 0.000 0.944 152 L HN 0.746 nan 8.230 nan 0.000 0.452 153 I N -5.366 115.216 120.570 0.021 0.000 3.195 153 I HA 0.644 4.815 4.170 0.000 0.000 0.313 153 I C -0.483 175.697 176.117 0.104 0.000 1.237 153 I CA -0.528 60.788 61.300 0.026 0.000 0.963 153 I CB 2.525 40.526 38.000 0.003 0.000 1.278 153 I HN -0.252 nan 8.210 nan 0.000 0.460 154 T N 0.842 115.489 114.554 0.154 0.000 2.802 154 T HA 0.344 4.694 4.350 0.000 0.000 0.311 154 T C -1.622 173.098 174.700 0.033 0.000 1.405 154 T CA -0.465 61.714 62.100 0.131 0.000 1.016 154 T CB 1.727 70.623 68.868 0.046 0.000 1.352 154 T HN 0.775 nan 8.240 nan 0.000 0.498 155 E N 1.260 121.375 120.200 -0.141 0.000 2.324 155 E HA 0.332 4.682 4.350 0.000 0.000 0.271 155 E C 0.602 177.048 176.600 -0.256 0.000 1.028 155 E CA -0.051 56.076 56.400 -0.455 0.000 0.890 155 E CB 1.126 30.591 29.700 -0.391 0.000 1.004 155 E HN 0.357 nan 8.360 nan 0.000 0.431 156 V N 1.938 121.689 119.914 -0.270 0.000 2.690 156 V HA 0.331 4.451 4.120 0.000 0.000 0.240 156 V C 0.915 176.929 176.094 -0.133 0.000 1.078 156 V CA 1.478 63.691 62.300 -0.147 0.000 1.102 156 V CB 0.179 31.941 31.823 -0.100 0.000 0.800 156 V HN 0.769 nan 8.190 nan 0.000 0.479 157 G N -0.261 108.443 108.800 -0.161 0.000 3.046 157 G HA2 0.520 4.480 3.960 0.000 0.000 0.137 157 G HA3 0.520 4.480 3.960 0.000 0.000 0.137 157 G C -0.504 174.322 174.900 -0.124 0.000 1.207 157 G CA 0.663 45.693 45.100 -0.116 0.000 1.218 157 G HN 0.467 nan 8.290 nan 0.000 0.625 158 T N -1.862 112.644 114.554 -0.081 0.000 2.821 158 T HA 0.551 4.901 4.350 0.000 0.000 0.306 158 T C -2.073 172.605 174.700 -0.036 0.000 1.313 158 T CA -0.460 61.603 62.100 -0.062 0.000 1.012 158 T CB 2.446 71.285 68.868 -0.048 0.000 1.298 158 T HN 0.480 nan 8.240 nan 0.000 0.502 159 D N 0.493 120.880 120.400 -0.020 0.000 2.280 159 D HA 0.433 5.073 4.640 0.000 0.000 0.243 159 D C 1.425 177.720 176.300 -0.008 0.000 1.129 159 D CA -0.122 53.873 54.000 -0.008 0.000 0.848 159 D CB 1.766 42.568 40.800 0.004 0.000 1.107 159 D HN 0.740 nan 8.370 nan 0.000 0.471 160 A N 4.565 127.380 122.820 -0.008 0.000 1.892 160 A HA -0.246 4.074 4.320 0.000 0.000 0.218 160 A C 1.684 179.266 177.584 -0.004 0.000 1.188 160 A CA 1.685 53.718 52.037 -0.007 0.000 0.631 160 A CB -0.261 18.735 19.000 -0.006 0.000 0.822 160 A HN 0.623 nan 8.150 nan 0.000 0.447 161 D N -1.166 119.234 120.400 -0.001 0.000 2.117 161 D HA -0.089 4.551 4.640 0.000 0.000 0.197 161 D C 2.180 178.481 176.300 0.002 0.000 0.987 161 D CA 2.171 56.172 54.000 0.001 0.000 0.829 161 D CB -0.153 40.649 40.800 0.003 0.000 0.961 161 D HN 0.649 nan 8.370 nan 0.000 0.460 162 T N -4.907 109.648 114.554 0.003 0.000 2.971 162 T HA 0.345 4.695 4.350 0.000 0.000 0.252 162 T C 1.622 176.324 174.700 0.003 0.000 1.022 162 T CA 0.482 62.585 62.100 0.005 0.000 0.980 162 T CB 0.696 69.570 68.868 0.010 0.000 1.044 162 T HN 0.160 nan 8.240 nan 0.000 0.501 163 G N 1.602 110.401 108.800 -0.001 0.000 2.176 163 G HA2 0.035 3.995 3.960 0.000 0.000 0.252 163 G HA3 0.035 3.995 3.960 0.000 0.000 0.252 163 G C 0.142 175.040 174.900 -0.004 0.000 1.024 163 G CA -0.077 45.019 45.100 -0.005 0.000 0.755 163 G HN 1.242 nan 8.290 nan 0.000 0.507 164 A N -0.113 122.708 122.820 0.002 0.000 2.276 164 A HA 0.844 5.164 4.320 0.000 0.000 0.316 164 A C 0.922 178.504 177.584 -0.003 0.000 1.229 164 A CA 0.090 52.136 52.037 0.014 0.000 0.851 164 A CB 1.113 20.134 19.000 0.035 0.000 1.165 164 A HN 1.957 nan 8.150 nan 0.000 0.513 165 V N 1.476 121.375 119.914 -0.025 0.000 2.814 165 V HA 0.393 4.513 4.120 0.000 0.000 0.307 165 V C 0.466 176.474 176.094 -0.142 0.000 1.089 165 V CA 0.744 62.964 62.300 -0.133 0.000 1.212 165 V CB 0.395 32.082 31.823 -0.225 0.000 0.912 165 V HN 1.013 nan 8.190 nan 0.000 0.497 166 T N 3.955 118.363 114.554 -0.243 0.000 2.945 166 T HA 0.752 5.102 4.350 0.000 0.000 0.286 166 T C -0.938 173.527 174.700 -0.392 0.000 1.025 166 T CA -0.489 61.529 62.100 -0.136 0.000 1.039 166 T CB 0.862 69.690 68.868 -0.066 0.000 1.068 166 T HN 0.579 nan 8.240 nan 0.000 0.497 167 F N 0.777 120.711 119.950 -0.027 0.000 2.611 167 F HA 0.841 5.368 4.527 0.000 0.000 0.324 167 F C 0.333 176.102 175.800 -0.052 0.000 1.061 167 F CA -0.697 57.280 58.000 -0.038 0.000 0.954 167 F CB 2.266 41.239 39.000 -0.044 0.000 1.301 167 F HN 0.838 nan 8.300 nan 0.000 0.482 168 A N -0.041 122.856 122.820 0.128 0.000 2.606 168 A HA 0.674 4.994 4.320 0.000 0.000 0.293 168 A C -0.849 176.718 177.584 -0.028 0.000 1.082 168 A CA -0.709 51.340 52.037 0.020 0.000 0.685 168 A CB 0.946 19.945 19.000 -0.002 0.000 1.284 168 A HN 0.774 nan 8.150 nan 0.000 0.408 169 T N 0.056 114.527 114.554 -0.138 0.000 2.907 169 T HA 0.514 4.864 4.350 0.000 0.000 0.298 169 T C 0.835 175.526 174.700 -0.015 0.000 1.017 169 T CA 0.414 62.367 62.100 -0.243 0.000 1.118 169 T CB 0.515 68.951 68.868 -0.719 0.000 0.948 169 T HN 1.498 nan 8.240 nan 0.000 0.531 170 T N 0.721 115.313 114.554 0.063 0.000 2.801 170 T HA 0.251 4.601 4.350 0.000 0.000 0.324 170 T C 1.051 175.844 174.700 0.155 0.000 1.088 170 T CA -0.575 61.585 62.100 0.100 0.000 0.975 170 T CB 0.355 69.278 68.868 0.092 0.000 1.316 170 T HN 0.598 nan 8.240 nan 0.000 0.533 171 E N -0.272 119.990 120.200 0.103 0.000 2.122 171 E HA 0.068 4.418 4.350 0.000 0.000 0.190 171 E C 2.110 178.755 176.600 0.074 0.000 0.977 171 E CA 0.279 56.728 56.400 0.081 0.000 0.820 171 E CB -0.511 29.215 29.700 0.044 0.000 0.770 171 E HN 0.609 nan 8.360 nan 0.000 0.462 172 L N 0.821 122.091 121.223 0.079 0.000 2.127 172 L HA -0.175 4.165 4.340 0.000 0.000 0.211 172 L C 2.405 179.319 176.870 0.072 0.000 1.089 172 L CA 1.020 55.896 54.840 0.060 0.000 0.757 172 L CB -0.211 41.886 42.059 0.063 0.000 0.899 172 L HN 0.033 nan 8.230 nan 0.000 0.434 173 F N 0.492 120.439 119.950 -0.005 0.000 2.134 173 F HA -0.244 4.283 4.527 0.000 0.000 0.299 173 F C 1.940 177.730 175.800 -0.017 0.000 1.097 173 F CA 1.749 59.743 58.000 -0.010 0.000 1.264 173 F CB -0.380 38.613 39.000 -0.013 0.000 1.001 173 F HN -0.031 nan 8.300 nan 0.000 0.479 174 L N 0.024 121.103 121.223 -0.241 0.000 2.191 174 L HA -0.159 4.182 4.340 0.000 0.000 0.212 174 L C 2.317 179.036 176.870 -0.252 0.000 1.103 174 L CA 1.391 56.035 54.840 -0.327 0.000 0.769 174 L CB -0.762 41.245 42.059 -0.085 0.000 0.908 174 L HN 0.235 nan 8.230 nan 0.000 0.438 175 E N 0.122 120.232 120.200 -0.149 0.000 2.004 175 E HA -0.128 4.222 4.350 0.000 0.000 0.192 175 E C 2.229 178.758 176.600 -0.118 0.000 0.987 175 E CA 0.563 56.902 56.400 -0.101 0.000 0.822 175 E CB -0.106 29.567 29.700 -0.047 0.000 0.779 175 E HN 0.288 nan 8.360 nan 0.000 0.458 176 R N 0.712 121.154 120.500 -0.097 0.000 2.226 176 R HA -0.163 4.177 4.340 0.000 0.000 0.246 176 R C 2.264 178.489 176.300 -0.125 0.000 1.161 176 R CA 0.659 56.712 56.100 -0.078 0.000 0.997 176 R CB -0.207 30.074 30.300 -0.031 0.000 0.870 176 R HN 0.235 nan 8.270 nan 0.000 0.465 177 L N -0.822 120.255 121.223 -0.243 0.000 2.051 177 L HA 0.159 4.499 4.340 0.000 0.000 0.202 177 L C 0.553 177.312 176.870 -0.185 0.000 1.097 177 L CA 2.024 56.693 54.840 -0.285 0.000 0.762 177 L CB -0.475 41.222 42.059 -0.603 0.000 0.913 177 L HN 0.257 nan 8.230 nan 0.000 0.447 178 G N -2.198 106.486 108.800 -0.193 0.000 2.270 178 G HA2 0.523 4.483 3.960 0.000 0.000 0.295 178 G HA3 0.523 4.483 3.960 0.000 0.000 0.295 178 G C -0.601 174.231 174.900 -0.112 0.000 1.732 178 G CA -0.031 44.997 45.100 -0.120 0.000 0.909 178 G HN 1.228 nan 8.290 nan 0.000 0.730 179 L N -1.169 120.008 121.223 -0.078 0.000 7.699 179 L HA 0.500 4.840 4.340 0.000 0.000 0.055 179 L C 1.433 178.263 176.870 -0.067 0.000 1.372 179 L CA 2.671 57.474 54.840 -0.060 0.000 1.462 179 L CB -1.925 40.103 42.059 -0.051 0.000 2.897 179 L HN 3.253 nan 8.230 nan 0.000 1.182 180 T N 0.000 114.523 114.554 -0.052 0.000 3.816 180 T HA 0.000 4.350 4.350 0.000 0.000 0.228 180 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 180 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 180 T HN 0.000 nan 8.240 nan 0.000 0.658