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 1e0c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDFASLPLV IEPADLQARL SAPELILVDL TSAARYAEGH IPGARFVDPK DATA SEQUENCE RTQLGQPPAP GLQPPREQLE SLFGELGHRP EAVYVVYDDE GGGWAGRFIW DATA SEQUENCE LLDVIGQQRY HYLNGGLTAW LAEDRPLSRE LPAPAGGPVA LSLHDEPTAS DATA SEQUENCE RDYLLGRLGA ADLAIWDARS PQEYRGEKVL AAKGGHIPGA VNFEWTAAMD DATA SEQUENCE PSRALRIRTD IAGRLEELGI TPDKEIVTHX QTHHRSGLTY LIAKALGYPR DATA SEQUENCE VKGYAGSWGE WGNHPDTPVE L 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 0.000 176.422 176.300 0.204 0.000 1.140 1 M CA 0.000 55.392 55.300 0.153 0.000 0.988 1 M CB 0.000 32.714 32.600 0.190 0.000 1.302 2 D N 0.987 121.473 120.400 0.143 0.000 3.852 2 D HA -0.325 4.312 4.640 -0.004 0.000 0.164 2 D C 0.533 176.915 176.300 0.137 0.000 0.807 2 D CA 2.205 56.283 54.000 0.130 0.000 0.906 2 D CB -0.714 40.162 40.800 0.127 0.000 0.424 2 D HN 0.424 nan 8.370 nan 0.000 0.365 3 D N -0.619 119.864 120.400 0.138 0.000 2.309 3 D HA -0.081 4.556 4.640 -0.004 0.000 0.212 3 D C 1.691 177.901 176.300 -0.150 0.000 0.968 3 D CA 0.657 54.647 54.000 -0.017 0.000 0.882 3 D CB -0.277 40.469 40.800 -0.090 0.000 0.918 3 D HN 0.237 nan 8.370 nan 0.000 0.503 4 F N -0.644 119.325 119.950 0.031 0.000 2.704 4 F HA 0.344 4.869 4.527 -0.004 0.000 0.304 4 F C 2.155 178.003 175.800 0.080 0.000 1.094 4 F CA -0.008 57.991 58.000 -0.002 0.000 1.275 4 F CB -0.034 38.982 39.000 0.027 0.000 1.073 4 F HN -0.124 nan 8.300 nan 0.000 0.586 5 A N 0.141 123.109 122.820 0.246 0.000 2.024 5 A HA -0.220 4.097 4.320 -0.004 0.000 0.220 5 A C 2.298 179.969 177.584 0.144 0.000 1.164 5 A CA 2.140 54.291 52.037 0.191 0.000 0.643 5 A CB -0.984 18.093 19.000 0.128 0.000 0.806 5 A HN 0.366 nan 8.150 nan 0.000 0.451 6 S N -0.983 114.774 115.700 0.095 0.000 2.522 6 S HA 0.245 4.712 4.470 -0.004 0.000 0.227 6 S C 0.609 175.262 174.600 0.088 0.000 0.986 6 S CA -0.159 58.083 58.200 0.069 0.000 0.929 6 S CB -0.547 62.669 63.200 0.028 0.000 0.769 6 S HN 0.377 nan 8.310 nan 0.000 0.529 7 L N 2.526 123.823 121.223 0.122 0.000 2.399 7 L HA 0.473 4.810 4.340 -0.004 0.000 0.266 7 L C -1.881 175.144 176.870 0.259 0.000 1.114 7 L CA -2.400 52.524 54.840 0.140 0.000 0.804 7 L CB 0.283 42.365 42.059 0.038 0.000 1.146 7 L HN 0.080 nan 8.230 nan 0.000 0.451 8 P HA 0.076 nan 4.420 nan 0.000 0.279 8 P C 0.733 178.248 177.300 0.357 0.000 1.282 8 P CA -0.545 62.694 63.100 0.231 0.000 0.788 8 P CB 1.110 32.914 31.700 0.173 0.000 1.139 9 L N 0.129 121.507 121.223 0.257 0.000 1.994 9 L HA -0.052 4.285 4.340 -0.004 0.000 0.208 9 L C 0.579 177.698 176.870 0.415 0.000 1.071 9 L CA 1.463 56.465 54.840 0.270 0.000 0.745 9 L CB -0.263 41.920 42.059 0.206 0.000 0.892 9 L HN 0.010 nan 8.230 nan 0.000 0.431 10 V N 2.458 122.580 119.914 0.347 0.000 2.389 10 V HA 0.175 4.292 4.120 -0.004 0.000 0.264 10 V C 0.313 176.565 176.094 0.263 0.000 1.049 10 V CA -0.185 62.326 62.300 0.352 0.000 0.932 10 V CB 0.544 32.568 31.823 0.336 0.000 1.011 10 V HN 0.228 nan 8.190 nan 0.000 0.475 11 I N 1.562 122.270 120.570 0.230 0.000 2.863 11 I HA 0.771 4.938 4.170 -0.004 0.000 0.311 11 I C -0.137 176.038 176.117 0.097 0.000 1.026 11 I CA -0.866 60.527 61.300 0.155 0.000 1.077 11 I CB 1.962 40.050 38.000 0.146 0.000 1.262 11 I HN 0.303 nan 8.210 nan 0.000 0.461 12 E N 2.703 122.950 120.200 0.079 0.000 2.250 12 E HA 0.338 4.686 4.350 -0.004 0.000 0.265 12 E C -2.035 174.618 176.600 0.088 0.000 1.033 12 E CA -1.923 54.514 56.400 0.063 0.000 0.888 12 E CB 1.140 30.865 29.700 0.041 0.000 1.151 12 E HN 0.423 nan 8.360 nan 0.000 0.412 13 P HA -0.214 nan 4.420 nan 0.000 0.216 13 P C 1.055 178.401 177.300 0.076 0.000 1.153 13 P CA 2.313 65.516 63.100 0.171 0.000 0.858 13 P CB 0.141 31.865 31.700 0.040 0.000 0.789 14 A N -0.108 122.702 122.820 -0.017 0.000 1.908 14 A HA -0.249 4.068 4.320 -0.004 0.000 0.218 14 A C 2.001 179.586 177.584 0.003 0.000 1.181 14 A CA 2.188 54.201 52.037 -0.040 0.000 0.627 14 A CB -1.412 17.559 19.000 -0.048 0.000 0.818 14 A HN 0.136 nan 8.150 nan 0.000 0.445 15 D N -0.474 119.939 120.400 0.022 0.000 2.117 15 D HA -0.126 4.511 4.640 -0.004 0.000 0.197 15 D C 1.866 178.177 176.300 0.019 0.000 0.987 15 D CA 1.396 55.393 54.000 -0.005 0.000 0.829 15 D CB -0.408 40.392 40.800 0.000 0.000 0.961 15 D HN 0.390 nan 8.370 nan 0.000 0.460 16 L N 0.996 122.303 121.223 0.141 0.000 2.027 16 L HA -0.135 4.202 4.340 -0.004 0.000 0.206 16 L C 2.336 179.355 176.870 0.247 0.000 1.074 16 L CA 1.676 56.656 54.840 0.234 0.000 0.745 16 L CB -0.727 41.507 42.059 0.293 0.000 0.898 16 L HN -0.067 nan 8.230 nan 0.000 0.433 17 Q N -0.634 119.343 119.800 0.296 0.000 2.135 17 Q HA -0.219 4.119 4.340 -0.004 0.000 0.204 17 Q C 2.027 178.094 176.000 0.112 0.000 0.981 17 Q CA 1.853 57.811 55.803 0.257 0.000 0.856 17 Q CB -0.231 28.546 28.738 0.065 0.000 0.902 17 Q HN 0.659 nan 8.270 nan 0.000 0.425 18 A N 0.276 123.117 122.820 0.035 0.000 2.121 18 A HA -0.080 4.237 4.320 -0.004 0.000 0.218 18 A C 1.485 179.046 177.584 -0.037 0.000 1.154 18 A CA 0.968 52.995 52.037 -0.017 0.000 0.679 18 A CB -0.042 18.924 19.000 -0.056 0.000 0.795 18 A HN 0.307 nan 8.150 nan 0.000 0.458 19 R N -1.036 119.444 120.500 -0.033 0.000 2.596 19 R HA 0.388 4.725 4.340 -0.004 0.000 0.369 19 R C 0.821 177.186 176.300 0.108 0.000 1.042 19 R CA -0.214 55.842 56.100 -0.074 0.000 1.120 19 R CB 0.055 30.085 30.300 -0.449 0.000 1.353 19 R HN 0.377 nan 8.270 nan 0.000 0.564 20 L N 0.576 121.877 121.223 0.130 0.000 2.187 20 L HA -0.153 4.184 4.340 -0.004 0.000 0.213 20 L C 1.967 178.913 176.870 0.128 0.000 1.100 20 L CA 1.685 56.616 54.840 0.152 0.000 0.765 20 L CB -0.182 41.963 42.059 0.144 0.000 0.904 20 L HN 0.223 nan 8.230 nan 0.000 0.437 21 S N -0.866 114.893 115.700 0.099 0.000 2.577 21 S HA 0.292 4.759 4.470 -0.004 0.000 0.219 21 S C 0.859 175.513 174.600 0.089 0.000 0.962 21 S CA -0.207 58.042 58.200 0.082 0.000 0.921 21 S CB -0.092 63.143 63.200 0.057 0.000 0.789 21 S HN 0.187 nan 8.310 nan 0.000 0.497 22 A N 3.560 126.458 122.820 0.131 0.000 2.524 22 A HA 0.428 4.745 4.320 -0.004 0.000 0.250 22 A C -0.560 177.104 177.584 0.133 0.000 1.078 22 A CA -1.190 50.940 52.037 0.155 0.000 0.761 22 A CB 0.141 19.320 19.000 0.300 0.000 1.012 22 A HN 0.393 nan 8.150 nan 0.000 0.500 23 P HA -0.182 nan 4.420 nan 0.000 0.220 23 P C 0.988 178.318 177.300 0.049 0.000 1.148 23 P CA 1.369 64.506 63.100 0.061 0.000 0.803 23 P CB 0.162 31.890 31.700 0.047 0.000 0.782 24 E N -0.034 120.208 120.200 0.069 0.000 2.427 24 E HA -0.067 4.280 4.350 -0.004 0.000 0.196 24 E C 0.744 177.329 176.600 -0.024 0.000 1.028 24 E CA -0.080 56.339 56.400 0.032 0.000 0.864 24 E CB -0.779 28.960 29.700 0.066 0.000 0.813 24 E HN 0.190 nan 8.360 nan 0.000 0.514 25 L N 2.088 123.319 121.223 0.013 0.000 2.410 25 L HA 0.208 4.545 4.340 -0.004 0.000 0.273 25 L C -0.314 176.489 176.870 -0.111 0.000 1.144 25 L CA 0.091 54.889 54.840 -0.070 0.000 0.863 25 L CB 0.337 42.442 42.059 0.078 0.000 1.140 25 L HN 0.001 nan 8.230 nan 0.000 0.463 26 I N 6.894 127.327 120.570 -0.229 0.000 2.371 26 I HA 0.192 4.359 4.170 -0.004 0.000 0.282 26 I C -0.822 175.229 176.117 -0.109 0.000 1.031 26 I CA -0.735 60.415 61.300 -0.250 0.000 1.180 26 I CB 1.317 38.955 38.000 -0.603 0.000 1.336 26 I HN 0.460 nan 8.210 nan 0.000 0.467 27 L N 8.848 130.059 121.223 -0.020 0.000 2.260 27 L HA 0.468 4.805 4.340 -0.004 0.000 0.289 27 L C -0.525 176.350 176.870 0.008 0.000 1.057 27 L CA -0.083 54.790 54.840 0.054 0.000 0.811 27 L CB 1.235 43.350 42.059 0.095 0.000 1.184 27 L HN 0.247 nan 8.230 nan 0.000 0.429 28 V N 4.906 124.792 119.914 -0.047 0.000 2.384 28 V HA 0.390 4.507 4.120 -0.004 0.000 0.287 28 V C -0.488 175.290 176.094 -0.527 0.000 1.020 28 V CA -0.742 61.375 62.300 -0.306 0.000 0.850 28 V CB 1.509 33.012 31.823 -0.533 0.000 0.987 28 V HN 0.730 nan 8.190 nan 0.000 0.436 29 D N 5.010 125.051 120.400 -0.599 0.000 2.349 29 D HA 0.401 5.039 4.640 -0.004 0.000 0.232 29 D C -0.578 175.409 176.300 -0.521 0.000 1.071 29 D CA -0.336 53.155 54.000 -0.849 0.000 0.832 29 D CB 1.861 42.452 40.800 -0.348 0.000 1.086 29 D HN 0.397 nan 8.370 nan 0.000 0.504 30 L N 4.265 125.221 121.223 -0.445 0.000 3.030 30 L HA 0.181 4.518 4.340 -0.004 0.000 0.252 30 L C 1.661 178.504 176.870 -0.044 0.000 1.316 30 L CA -0.263 54.400 54.840 -0.295 0.000 0.975 30 L CB 0.751 42.660 42.059 -0.250 0.000 1.357 30 L HN 0.447 nan 8.230 nan 0.000 0.534 31 T N -3.321 111.298 114.554 0.108 0.000 3.311 31 T HA 0.387 4.734 4.350 -0.004 0.000 0.202 31 T C 0.716 175.544 174.700 0.213 0.000 0.880 31 T CA 0.576 62.797 62.100 0.201 0.000 2.029 31 T CB 0.182 69.187 68.868 0.228 0.000 1.693 31 T HN 0.318 nan 8.240 nan 0.000 0.438 32 S N -1.144 114.679 115.700 0.204 0.000 2.588 32 S HA 0.726 5.193 4.470 -0.004 0.000 0.269 32 S C 1.060 175.503 174.600 -0.262 0.000 1.157 32 S CA -0.388 57.882 58.200 0.117 0.000 0.824 32 S CB 1.098 64.339 63.200 0.069 0.000 1.126 32 S HN 0.821 nan 8.310 nan 0.000 0.464 33 A N 1.301 123.939 122.820 -0.303 0.000 1.917 33 A HA 0.158 4.475 4.320 -0.004 0.000 0.219 33 A C 2.299 179.726 177.584 -0.263 0.000 1.182 33 A CA 2.412 54.136 52.037 -0.521 0.000 0.633 33 A CB -1.636 17.243 19.000 -0.202 0.000 0.819 33 A HN 1.631 nan 8.150 nan 0.000 0.448 34 A N -0.531 122.219 122.820 -0.118 0.000 1.873 34 A HA -0.109 4.208 4.320 -0.004 0.000 0.215 34 A C 2.195 179.761 177.584 -0.029 0.000 1.186 34 A CA 2.073 54.079 52.037 -0.052 0.000 0.616 34 A CB -0.418 18.573 19.000 -0.015 0.000 0.823 34 A HN 0.458 nan 8.150 nan 0.000 0.442 35 R N -1.388 119.108 120.500 -0.006 0.000 2.075 35 R HA -0.136 4.202 4.340 -0.004 0.000 0.232 35 R C 1.904 178.241 176.300 0.062 0.000 1.126 35 R CA 1.914 58.042 56.100 0.047 0.000 0.963 35 R CB -1.096 29.264 30.300 0.100 0.000 0.858 35 R HN 0.584 nan 8.270 nan 0.000 0.435 36 Y N 0.132 120.345 120.300 -0.144 0.000 2.181 36 Y HA -0.081 4.467 4.550 -0.004 0.000 0.288 36 Y C 1.970 177.896 175.900 0.043 0.000 1.146 36 Y CA 1.792 59.827 58.100 -0.108 0.000 1.164 36 Y CB -0.503 37.631 38.460 -0.545 0.000 0.982 36 Y HN 0.170 nan 8.280 nan 0.000 0.515 37 A N -0.087 122.715 122.820 -0.030 0.000 1.929 37 A HA -0.166 4.151 4.320 -0.004 0.000 0.216 37 A C 2.204 179.741 177.584 -0.078 0.000 1.176 37 A CA 1.488 53.490 52.037 -0.059 0.000 0.628 37 A CB -0.830 18.151 19.000 -0.032 0.000 0.816 37 A HN 0.626 nan 8.150 nan 0.000 0.444 38 E N -0.578 119.592 120.200 -0.051 0.000 2.118 38 E HA 0.095 4.442 4.350 -0.004 0.000 0.195 38 E C 0.675 177.227 176.600 -0.080 0.000 0.992 38 E CA 0.853 57.226 56.400 -0.045 0.000 0.804 38 E CB -0.110 29.583 29.700 -0.011 0.000 0.741 38 E HN 0.567 nan 8.360 nan 0.000 0.458 39 G N 0.641 109.376 108.800 -0.109 0.000 2.169 39 G HA2 0.122 4.080 3.960 -0.004 0.000 0.286 39 G HA3 0.122 4.080 3.960 -0.004 0.000 0.286 39 G C -1.198 173.614 174.900 -0.146 0.000 1.742 39 G CA -0.347 44.634 45.100 -0.197 0.000 0.904 39 G HN 0.324 nan 8.290 nan 0.000 0.735 40 H N 1.135 120.100 119.070 -0.176 0.000 2.812 40 H HA 0.672 5.225 4.556 -0.004 0.000 0.355 40 H C -0.167 175.079 175.328 -0.136 0.000 1.207 40 H CA -1.140 54.844 56.048 -0.107 0.000 1.217 40 H CB 1.761 31.417 29.762 -0.176 0.000 1.874 40 H HN 0.401 nan 8.280 nan 0.000 0.581 41 I N 1.852 122.375 120.570 -0.078 0.000 2.618 41 I HA 0.027 4.195 4.170 -0.004 0.000 0.284 41 I C -2.120 173.969 176.117 -0.046 0.000 1.146 41 I CA -1.578 59.467 61.300 -0.424 0.000 1.425 41 I CB 0.364 37.745 38.000 -1.032 0.000 1.383 41 I HN 0.247 nan 8.210 nan 0.000 0.562 42 P HA -0.026 nan 4.420 nan 0.000 0.261 42 P C 0.751 178.115 177.300 0.107 0.000 1.183 42 P CA 0.881 64.019 63.100 0.063 0.000 0.761 42 P CB 0.454 32.198 31.700 0.074 0.000 0.785 43 G N 2.272 111.169 108.800 0.162 0.000 2.175 43 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.244 43 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.244 43 G C 0.452 175.433 174.900 0.135 0.000 0.982 43 G CA -0.059 45.120 45.100 0.131 0.000 0.641 43 G HN 0.835 nan 8.290 nan 0.000 0.527 44 A N 0.140 123.079 122.820 0.198 0.000 2.462 44 A HA 0.687 5.004 4.320 -0.004 0.000 0.243 44 A C 0.679 178.328 177.584 0.107 0.000 1.076 44 A CA 0.442 52.585 52.037 0.176 0.000 0.773 44 A CB 0.235 19.431 19.000 0.327 0.000 1.010 44 A HN 0.546 nan 8.150 nan 0.000 0.493 45 R N 0.793 121.292 120.500 -0.001 0.000 2.387 45 R HA 0.372 4.710 4.340 -0.004 0.000 0.314 45 R C -1.069 175.044 176.300 -0.310 0.000 0.958 45 R CA -0.396 55.637 56.100 -0.113 0.000 0.846 45 R CB 1.425 31.661 30.300 -0.106 0.000 1.147 45 R HN 0.660 nan 8.270 nan 0.000 0.447 46 F N 3.695 123.175 119.950 -0.783 0.000 2.438 46 F HA 0.258 4.783 4.527 -0.004 0.000 0.356 46 F C -0.471 174.971 175.800 -0.596 0.000 1.099 46 F CA -0.437 56.988 58.000 -0.960 0.000 1.185 46 F CB 0.880 38.917 39.000 -1.605 0.000 1.115 46 F HN 0.117 nan 8.300 nan 0.000 0.526 47 V N 6.745 125.899 119.914 -1.266 0.000 2.325 47 V HA 0.116 4.233 4.120 -0.004 0.000 0.280 47 V C -0.243 174.992 176.094 -1.432 0.000 1.016 47 V CA -1.073 60.554 62.300 -1.122 0.000 0.818 47 V CB 1.008 32.377 31.823 -0.755 0.000 1.019 47 V HN 0.700 nan 8.190 nan 0.000 0.434 48 D N 6.665 126.137 120.400 -1.546 0.000 2.493 48 D HA 0.043 4.680 4.640 -0.004 0.000 0.240 48 D C -1.493 174.361 176.300 -0.744 0.000 1.142 48 D CA -0.996 52.392 54.000 -1.019 0.000 0.872 48 D CB 2.158 42.678 40.800 -0.467 0.000 1.173 48 D HN 0.197 nan 8.370 nan 0.000 0.467 49 P HA -0.152 nan 4.420 nan 0.000 0.217 49 P C 1.032 177.763 177.300 -0.948 0.000 1.148 49 P CA 1.454 63.823 63.100 -1.219 0.000 0.828 49 P CB 0.229 30.614 31.700 -2.191 0.000 0.783 50 K N -0.483 119.537 120.400 -0.633 0.000 2.152 50 K HA -0.115 4.202 4.320 -0.004 0.000 0.206 50 K C 1.993 178.430 176.600 -0.273 0.000 1.048 50 K CA 1.115 57.179 56.287 -0.371 0.000 0.933 50 K CB -0.259 32.098 32.500 -0.237 0.000 0.721 50 K HN 0.168 nan 8.250 nan 0.000 0.447 51 R N 0.295 120.611 120.500 -0.306 0.000 2.280 51 R HA -0.050 4.287 4.340 -0.004 0.000 0.207 51 R C 1.951 178.149 176.300 -0.170 0.000 1.043 51 R CA 1.409 57.372 56.100 -0.228 0.000 1.006 51 R CB -0.213 29.926 30.300 -0.268 0.000 0.885 51 R HN 0.302 nan 8.270 nan 0.000 0.467 52 T N -2.688 111.764 114.554 -0.171 0.000 3.129 52 T HA 0.073 4.420 4.350 -0.004 0.000 0.251 52 T C 0.645 175.374 174.700 0.049 0.000 1.117 52 T CA 0.072 62.153 62.100 -0.032 0.000 1.034 52 T CB 0.269 69.173 68.868 0.059 0.000 0.968 52 T HN 0.074 nan 8.240 nan 0.000 0.526 53 Q N -0.028 119.773 119.800 0.002 0.000 2.345 53 Q HA 0.508 4.845 4.340 -0.004 0.000 0.268 53 Q C 0.394 176.409 176.000 0.025 0.000 1.054 53 Q CA -0.798 55.039 55.803 0.057 0.000 0.835 53 Q CB 2.406 31.185 28.738 0.068 0.000 1.339 53 Q HN 0.086 nan 8.270 nan 0.000 0.447 54 L N 2.374 123.626 121.223 0.049 0.000 2.012 54 L HA -0.080 4.258 4.340 -0.004 0.000 0.210 54 L C 1.131 178.007 176.870 0.010 0.000 1.073 54 L CA 2.890 57.745 54.840 0.026 0.000 0.748 54 L CB -0.705 41.377 42.059 0.038 0.000 0.891 54 L HN 1.067 nan 8.230 nan 0.000 0.431 55 G N -1.168 107.642 108.800 0.017 0.000 2.160 55 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.251 55 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.251 55 G C 0.136 175.040 174.900 0.006 0.000 1.008 55 G CA 0.664 45.769 45.100 0.008 0.000 0.724 55 G HN 0.610 nan 8.290 nan 0.000 0.514 56 Q N -0.257 119.549 119.800 0.010 0.000 2.423 56 Q HA 0.659 4.996 4.340 -0.004 0.000 0.278 56 Q C -2.254 173.753 176.000 0.010 0.000 1.097 56 Q CA -1.855 53.952 55.803 0.007 0.000 0.809 56 Q CB 2.769 31.509 28.738 0.004 0.000 1.391 56 Q HN 0.168 nan 8.270 nan 0.000 0.428 57 P HA 0.078 nan 4.420 nan 0.000 0.274 57 P C -1.804 175.502 177.300 0.010 0.000 1.264 57 P CA -0.581 62.523 63.100 0.007 0.000 0.795 57 P CB -0.202 31.500 31.700 0.003 0.000 1.064 58 P HA 0.030 nan 4.420 nan 0.000 0.231 58 P C -0.065 177.244 177.300 0.015 0.000 1.158 58 P CA 0.987 64.095 63.100 0.013 0.000 0.763 58 P CB -0.048 31.664 31.700 0.019 0.000 0.805 59 A N 0.984 123.814 122.820 0.016 0.000 2.855 59 A HA 0.463 4.780 4.320 -0.004 0.000 0.313 59 A C -1.985 175.606 177.584 0.012 0.000 1.173 59 A CA -0.988 51.053 52.037 0.007 0.000 0.753 59 A CB 0.921 19.925 19.000 0.007 0.000 1.200 59 A HN -0.096 nan 8.150 nan 0.000 0.442 60 P HA -0.069 nan 4.420 nan 0.000 0.226 60 P C 1.307 178.629 177.300 0.038 0.000 1.153 60 P CA 1.595 64.710 63.100 0.025 0.000 0.777 60 P CB 0.215 31.931 31.700 0.027 0.000 0.794 61 G N -0.291 108.521 108.800 0.020 0.000 2.920 61 G HA2 0.093 4.050 3.960 -0.004 0.000 0.208 61 G HA3 0.093 4.050 3.960 -0.004 0.000 0.208 61 G C 0.745 175.681 174.900 0.061 0.000 1.159 61 G CA -0.232 44.884 45.100 0.027 0.000 0.784 61 G HN 0.191 nan 8.290 nan 0.000 0.535 62 L N 0.744 122.011 121.223 0.074 0.000 2.479 62 L HA 0.130 4.467 4.340 -0.004 0.000 0.270 62 L C 1.264 178.278 176.870 0.240 0.000 1.236 62 L CA -0.490 54.440 54.840 0.151 0.000 0.823 62 L CB 0.454 42.571 42.059 0.098 0.000 1.098 62 L HN 0.404 nan 8.230 nan 0.000 0.500 63 Q N 0.981 120.977 119.800 0.326 0.000 2.432 63 Q HA 0.230 4.567 4.340 -0.004 0.000 0.264 63 Q C -2.484 173.557 176.000 0.068 0.000 1.035 63 Q CA -1.669 54.246 55.803 0.187 0.000 0.908 63 Q CB -0.170 28.553 28.738 -0.025 0.000 1.280 63 Q HN 0.270 nan 8.270 nan 0.000 0.455 64 P HA 0.143 nan 4.420 nan 0.000 0.271 64 P C -2.428 174.860 177.300 -0.020 0.000 1.233 64 P CA -1.015 62.082 63.100 -0.005 0.000 0.789 64 P CB -0.477 31.207 31.700 -0.026 0.000 0.951 65 P HA 0.100 nan 4.420 nan 0.000 0.271 65 P C 1.042 178.322 177.300 -0.033 0.000 1.233 65 P CA -0.224 62.861 63.100 -0.024 0.000 0.789 65 P CB 0.429 32.117 31.700 -0.020 0.000 0.951 66 R N 1.664 122.141 120.500 -0.038 0.000 2.094 66 R HA -0.262 4.075 4.340 -0.004 0.000 0.239 66 R C 1.972 178.255 176.300 -0.027 0.000 1.137 66 R CA 2.288 58.362 56.100 -0.043 0.000 0.943 66 R CB -0.610 29.663 30.300 -0.045 0.000 0.850 66 R HN 0.574 nan 8.270 nan 0.000 0.433 67 E N -0.061 120.125 120.200 -0.023 0.000 2.070 67 E HA -0.304 4.044 4.350 -0.004 0.000 0.197 67 E C 2.043 178.633 176.600 -0.016 0.000 1.004 67 E CA 1.903 58.292 56.400 -0.017 0.000 0.805 67 E CB -0.013 29.676 29.700 -0.018 0.000 0.744 67 E HN 0.397 nan 8.360 nan 0.000 0.451 68 Q N 0.348 120.134 119.800 -0.024 0.000 2.084 68 Q HA -0.077 4.261 4.340 -0.004 0.000 0.202 68 Q C 2.244 178.229 176.000 -0.026 0.000 0.978 68 Q CA 1.317 57.099 55.803 -0.034 0.000 0.844 68 Q CB -0.131 28.581 28.738 -0.043 0.000 0.898 68 Q HN 0.377 nan 8.270 nan 0.000 0.426 69 L N 0.075 121.298 121.223 -0.001 0.000 2.056 69 L HA -0.171 4.166 4.340 -0.004 0.000 0.207 69 L C 2.125 179.080 176.870 0.142 0.000 1.078 69 L CA 1.213 56.100 54.840 0.077 0.000 0.749 69 L CB -0.379 41.709 42.059 0.048 0.000 0.901 69 L HN 0.296 nan 8.230 nan 0.000 0.433 70 E N -0.334 119.903 120.200 0.062 0.000 2.077 70 E HA -0.170 4.177 4.350 -0.004 0.000 0.193 70 E C 2.332 178.974 176.600 0.070 0.000 0.989 70 E CA 1.430 57.870 56.400 0.068 0.000 0.800 70 E CB -0.024 29.691 29.700 0.024 0.000 0.746 70 E HN 0.358 nan 8.360 nan 0.000 0.452 71 S N 1.114 116.830 115.700 0.026 0.000 2.355 71 S HA -0.138 4.329 4.470 -0.004 0.000 0.222 71 S C 1.940 176.529 174.600 -0.018 0.000 1.031 71 S CA 0.703 58.905 58.200 0.003 0.000 0.993 71 S CB -0.254 62.933 63.200 -0.022 0.000 0.859 71 S HN 0.143 nan 8.310 nan 0.000 0.453 72 L N 1.075 122.260 121.223 -0.064 0.000 1.990 72 L HA -0.061 4.276 4.340 -0.004 0.000 0.213 72 L C 1.844 178.586 176.870 -0.212 0.000 1.072 72 L CA 1.922 56.648 54.840 -0.190 0.000 0.755 72 L CB -0.910 40.969 42.059 -0.300 0.000 0.889 72 L HN 0.225 nan 8.230 nan 0.000 0.432 73 F N -0.042 119.905 119.950 -0.004 0.000 2.293 73 F HA 0.012 4.536 4.527 -0.005 0.000 0.300 73 F C 2.403 178.267 175.800 0.107 0.000 1.086 73 F CA 1.218 59.245 58.000 0.045 0.000 1.375 73 F CB -1.128 37.819 39.000 -0.087 0.000 1.045 73 F HN 0.216 nan 8.300 nan 0.000 0.516 74 G N -0.611 108.304 108.800 0.192 0.000 2.403 74 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.216 74 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.216 74 G C 1.532 176.481 174.900 0.082 0.000 1.154 74 G CA 0.492 45.675 45.100 0.137 0.000 0.784 74 G HN 0.316 nan 8.290 nan 0.000 0.538 75 E N -0.061 120.156 120.200 0.029 0.000 2.110 75 E HA 0.013 4.361 4.350 -0.004 0.000 0.193 75 E C 2.404 179.003 176.600 -0.003 0.000 0.988 75 E CA 0.422 56.817 56.400 -0.008 0.000 0.804 75 E CB -0.140 29.525 29.700 -0.058 0.000 0.745 75 E HN 0.361 nan 8.360 nan 0.000 0.458 76 L N -0.757 120.472 121.223 0.011 0.000 2.376 76 L HA 0.029 4.367 4.340 -0.004 0.000 0.219 76 L C 1.336 178.256 176.870 0.083 0.000 1.133 76 L CA 0.618 55.481 54.840 0.038 0.000 0.816 76 L CB -0.095 42.024 42.059 0.099 0.000 0.933 76 L HN 0.370 nan 8.230 nan 0.000 0.449 77 G N -0.783 108.091 108.800 0.123 0.000 2.130 77 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.216 77 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.216 77 G C 0.119 175.111 174.900 0.153 0.000 0.999 77 G CA -0.082 45.078 45.100 0.101 0.000 0.686 77 G HN 0.468 nan 8.290 nan 0.000 0.515 78 H N 1.462 120.652 119.070 0.200 0.000 3.140 78 H HA 0.440 4.993 4.556 -0.004 0.000 0.316 78 H C 1.005 176.413 175.328 0.133 0.000 0.986 78 H CA 1.529 57.731 56.048 0.256 0.000 1.397 78 H CB 0.309 30.295 29.762 0.374 0.000 1.377 78 H HN 0.841 nan 8.280 nan 0.000 0.585 79 R N 2.958 123.226 120.500 -0.386 0.000 2.712 79 R HA 0.255 4.593 4.340 -0.004 0.000 0.272 79 R C -2.667 173.465 176.300 -0.279 0.000 1.032 79 R CA -1.836 54.105 56.100 -0.265 0.000 0.874 79 R CB 0.380 30.621 30.300 -0.099 0.000 1.256 79 R HN 0.321 nan 8.270 nan 0.000 0.468 80 P HA -0.228 nan 4.420 nan 0.000 0.216 80 P C 0.635 177.902 177.300 -0.055 0.000 1.153 80 P CA 1.447 64.488 63.100 -0.098 0.000 0.858 80 P CB 0.138 31.808 31.700 -0.051 0.000 0.789 81 E N -0.558 119.616 120.200 -0.042 0.000 2.489 81 E HA 0.128 4.475 4.350 -0.004 0.000 0.193 81 E C 0.549 177.145 176.600 -0.007 0.000 1.057 81 E CA -0.103 56.292 56.400 -0.009 0.000 0.866 81 E CB -0.527 29.173 29.700 0.000 0.000 0.916 81 E HN 0.025 nan 8.360 nan 0.000 0.500 82 A N 1.131 123.928 122.820 -0.039 0.000 2.531 82 A HA 0.283 4.600 4.320 -0.004 0.000 0.236 82 A C 0.027 177.607 177.584 -0.007 0.000 1.062 82 A CA -0.127 51.867 52.037 -0.072 0.000 0.760 82 A CB 0.538 19.463 19.000 -0.124 0.000 0.995 82 A HN 0.112 nan 8.150 nan 0.000 0.501 83 V N 3.392 123.254 119.914 -0.087 0.000 2.443 83 V HA 0.277 4.395 4.120 -0.004 0.000 0.293 83 V C -1.145 174.880 176.094 -0.115 0.000 1.021 83 V CA -0.381 61.894 62.300 -0.042 0.000 0.848 83 V CB 0.858 32.595 31.823 -0.143 0.000 0.998 83 V HN 0.748 nan 8.190 nan 0.000 0.424 84 Y N 3.232 123.594 120.300 0.103 0.000 2.304 84 Y HA 0.556 5.103 4.550 -0.004 0.000 0.328 84 Y C 0.306 176.296 175.900 0.150 0.000 1.123 84 Y CA -0.404 57.793 58.100 0.162 0.000 1.218 84 Y CB 1.627 40.278 38.460 0.318 0.000 1.207 84 Y HN 0.368 nan 8.280 nan 0.000 0.495 85 V N 4.774 124.827 119.914 0.233 0.000 2.487 85 V HA 0.498 4.615 4.120 -0.004 0.000 0.298 85 V C -0.696 175.570 176.094 0.287 0.000 1.028 85 V CA -0.873 61.584 62.300 0.262 0.000 0.860 85 V CB 1.583 33.507 31.823 0.169 0.000 0.991 85 V HN 0.502 nan 8.190 nan 0.000 0.427 86 V N 5.982 126.102 119.914 0.343 0.000 2.555 86 V HA 0.705 4.822 4.120 -0.004 0.000 0.302 86 V C -0.812 175.513 176.094 0.384 0.000 1.038 86 V CA -0.718 61.750 62.300 0.279 0.000 0.887 86 V CB 1.575 33.594 31.823 0.328 0.000 0.991 86 V HN 0.918 nan 8.190 nan 0.000 0.434 87 Y N 1.659 122.043 120.300 0.140 0.000 2.625 87 Y HA 0.896 5.444 4.550 -0.004 0.000 0.338 87 Y C -1.103 174.912 175.900 0.191 0.000 1.123 87 Y CA -1.191 57.017 58.100 0.180 0.000 1.046 87 Y CB 1.753 40.245 38.460 0.054 0.000 1.299 87 Y HN 0.692 nan 8.280 nan 0.000 0.464 88 D N -1.047 119.607 120.400 0.424 0.000 2.798 88 D HA 0.307 4.944 4.640 -0.004 0.000 0.308 88 D C -0.924 175.627 176.300 0.418 0.000 1.187 88 D CA -0.485 53.715 54.000 0.333 0.000 1.033 88 D CB 0.952 41.975 40.800 0.372 0.000 1.445 88 D HN 0.581 nan 8.370 nan 0.000 0.550 89 D N -2.027 118.583 120.400 0.350 0.000 2.593 89 D HA 0.088 4.725 4.640 -0.004 0.000 0.241 89 D C -0.054 176.404 176.300 0.263 0.000 1.257 89 D CA -0.271 53.907 54.000 0.296 0.000 0.828 89 D CB -0.337 40.616 40.800 0.257 0.000 1.049 89 D HN 0.695 nan 8.370 nan 0.000 0.490 90 E N -1.346 119.035 120.200 0.302 0.000 2.758 90 E HA 0.384 4.732 4.350 -0.004 0.000 0.215 90 E C 1.070 177.776 176.600 0.178 0.000 0.985 90 E CA -0.257 56.301 56.400 0.264 0.000 1.102 90 E CB 0.264 30.208 29.700 0.408 0.000 1.042 90 E HN 0.048 nan 8.360 nan 0.000 0.480 91 G N 0.320 109.246 108.800 0.210 0.000 2.157 91 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.239 91 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.239 91 G C 0.938 175.987 174.900 0.249 0.000 0.982 91 G CA -0.157 45.039 45.100 0.161 0.000 0.650 91 G HN 1.296 nan 8.290 nan 0.000 0.527 92 G N -1.627 107.378 108.800 0.342 0.000 2.175 92 G HA2 0.204 4.162 3.960 -0.004 0.000 0.182 92 G HA3 0.204 4.162 3.960 -0.004 0.000 0.182 92 G C 1.722 176.711 174.900 0.150 0.000 1.003 92 G CA 1.046 46.287 45.100 0.235 0.000 0.666 92 G HN 1.771 nan 8.290 nan 0.000 0.506 93 G N 0.214 109.179 108.800 0.276 0.000 2.434 93 G HA2 -0.006 3.952 3.960 -0.004 0.000 0.214 93 G HA3 -0.006 3.952 3.960 -0.004 0.000 0.214 93 G C 1.453 176.334 174.900 -0.031 0.000 1.202 93 G CA 1.334 46.405 45.100 -0.049 0.000 0.788 93 G HN 0.523 nan 8.290 nan 0.000 0.539 94 W N 1.071 122.510 121.300 0.231 0.000 2.363 94 W HA 0.133 4.790 4.660 -0.005 0.000 0.296 94 W C 3.068 179.632 176.519 0.076 0.000 1.212 94 W CA 0.598 57.989 57.345 0.076 0.000 1.260 94 W CB -0.043 29.408 29.460 -0.016 0.000 1.131 94 W HN 0.288 nan 8.180 nan 0.000 0.530 95 A N 0.762 123.783 122.820 0.335 0.000 1.883 95 A HA -0.113 4.204 4.320 -0.004 0.000 0.217 95 A C 2.219 179.925 177.584 0.203 0.000 1.186 95 A CA 2.061 54.268 52.037 0.284 0.000 0.624 95 A CB -1.541 17.713 19.000 0.424 0.000 0.822 95 A HN 0.332 nan 8.150 nan 0.000 0.444 96 G N -0.902 107.932 108.800 0.058 0.000 2.408 96 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.217 96 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.217 96 G C 1.711 176.620 174.900 0.015 0.000 1.150 96 G CA 0.962 46.060 45.100 -0.002 0.000 0.776 96 G HN 0.571 nan 8.290 nan 0.000 0.542 97 R N -0.694 119.800 120.500 -0.010 0.000 2.092 97 R HA -0.033 4.304 4.340 -0.004 0.000 0.231 97 R C 2.179 178.586 176.300 0.178 0.000 1.119 97 R CA 1.163 57.242 56.100 -0.036 0.000 0.970 97 R CB -0.427 29.863 30.300 -0.017 0.000 0.864 97 R HN 0.351 nan 8.270 nan 0.000 0.440 98 F N 0.951 120.934 119.950 0.055 0.000 2.234 98 F HA -0.073 4.452 4.527 -0.004 0.000 0.299 98 F C 1.808 177.548 175.800 -0.099 0.000 1.087 98 F CA 1.229 59.223 58.000 -0.010 0.000 1.340 98 F CB 0.013 38.996 39.000 -0.028 0.000 1.031 98 F HN -0.021 nan 8.300 nan 0.000 0.500 99 I N -1.103 119.462 120.570 -0.009 0.000 2.315 99 I HA -0.274 3.893 4.170 -0.004 0.000 0.248 99 I C 2.147 178.105 176.117 -0.266 0.000 1.117 99 I CA 1.275 62.406 61.300 -0.281 0.000 1.404 99 I CB -0.555 37.334 38.000 -0.184 0.000 1.071 99 I HN 0.436 nan 8.210 nan 0.000 0.419 100 W N 1.660 122.748 121.300 -0.354 0.000 2.363 100 W HA -0.187 4.469 4.660 -0.006 0.000 0.296 100 W C 1.976 178.281 176.519 -0.356 0.000 1.212 100 W CA 1.293 58.331 57.345 -0.512 0.000 1.260 100 W CB -0.336 28.599 29.460 -0.875 0.000 1.131 100 W HN -0.016 nan 8.180 nan 0.000 0.530 101 L N 0.360 121.196 121.223 -0.644 0.000 2.093 101 L HA -0.222 4.115 4.340 -0.004 0.000 0.208 101 L C 2.562 178.977 176.870 -0.760 0.000 1.085 101 L CA 1.114 55.438 54.840 -0.860 0.000 0.755 101 L CB -0.865 40.806 42.059 -0.647 0.000 0.904 101 L HN 0.077 nan 8.230 nan 0.000 0.435 102 L N -0.534 120.244 121.223 -0.743 0.000 2.083 102 L HA -0.242 4.096 4.340 -0.004 0.000 0.209 102 L C 2.163 178.791 176.870 -0.403 0.000 1.083 102 L CA 1.070 55.515 54.840 -0.659 0.000 0.752 102 L CB -0.595 41.060 42.059 -0.674 0.000 0.899 102 L HN 0.300 nan 8.230 nan 0.000 0.433 103 D N -0.399 119.814 120.400 -0.312 0.000 2.144 103 D HA -0.129 4.509 4.640 -0.004 0.000 0.200 103 D C 2.339 178.498 176.300 -0.235 0.000 0.978 103 D CA 0.980 54.898 54.000 -0.136 0.000 0.833 103 D CB -0.082 40.746 40.800 0.046 0.000 0.961 103 D HN 0.096 nan 8.370 nan 0.000 0.470 104 V N 1.995 121.649 119.914 -0.434 0.000 2.407 104 V HA -0.200 3.918 4.120 -0.004 0.000 0.248 104 V C 2.337 178.294 176.094 -0.228 0.000 1.055 104 V CA 1.391 63.456 62.300 -0.391 0.000 1.049 104 V CB -0.540 30.874 31.823 -0.682 0.000 0.662 104 V HN 0.328 nan 8.190 nan 0.000 0.455 105 I N -1.615 118.735 120.570 -0.367 0.000 3.684 105 I HA 0.444 4.612 4.170 -0.004 0.000 0.304 105 I C 1.372 177.416 176.117 -0.122 0.000 1.278 105 I CA 0.829 61.927 61.300 -0.338 0.000 1.272 105 I CB -0.336 37.204 38.000 -0.766 0.000 1.029 105 I HN 0.321 nan 8.210 nan 0.000 0.458 106 G N 1.618 110.368 108.800 -0.083 0.000 2.143 106 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.249 106 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.249 106 G C 0.148 175.010 174.900 -0.064 0.000 0.981 106 G CA 0.390 45.407 45.100 -0.138 0.000 0.665 106 G HN 0.649 nan 8.290 nan 0.000 0.528 107 Q N 0.541 120.304 119.800 -0.062 0.000 2.311 107 Q HA 0.489 4.827 4.340 -0.004 0.000 0.272 107 Q C 1.530 177.602 176.000 0.120 0.000 1.012 107 Q CA 0.390 56.238 55.803 0.075 0.000 0.891 107 Q CB 0.638 29.400 28.738 0.039 0.000 1.201 107 Q HN 0.468 nan 8.270 nan 0.000 0.391 108 Q N 3.451 123.291 119.800 0.066 0.000 2.259 108 Q HA 0.122 4.459 4.340 -0.004 0.000 0.201 108 Q C -0.183 175.690 176.000 -0.212 0.000 0.938 108 Q CA 0.763 56.534 55.803 -0.053 0.000 0.872 108 Q CB 0.473 29.181 28.738 -0.050 0.000 0.971 108 Q HN 0.541 nan 8.270 nan 0.000 0.494 109 R N 1.071 121.536 120.500 -0.058 0.000 2.207 109 R HA 0.372 4.710 4.340 -0.004 0.000 0.334 109 R C -1.103 175.210 176.300 0.022 0.000 1.013 109 R CA -0.266 55.768 56.100 -0.109 0.000 0.858 109 R CB 0.571 30.887 30.300 0.026 0.000 1.094 109 R HN 0.022 nan 8.270 nan 0.000 0.457 110 Y N -1.405 118.845 120.300 -0.083 0.000 2.641 110 Y HA 0.479 5.026 4.550 -0.005 0.000 0.333 110 Y C -1.164 174.526 175.900 -0.350 0.000 1.174 110 Y CA -1.350 56.731 58.100 -0.031 0.000 1.057 110 Y CB 1.306 39.837 38.460 0.119 0.000 1.322 110 Y HN 0.363 nan 8.280 nan 0.000 0.457 111 H N 0.652 120.002 119.070 0.465 0.000 2.895 111 H HA 0.328 4.881 4.556 -0.004 0.000 0.373 111 H C -2.018 173.575 175.328 0.442 0.000 1.174 111 H CA -0.849 55.438 56.048 0.398 0.000 1.144 111 H CB 2.940 32.877 29.762 0.290 0.000 1.793 111 H HN 0.830 nan 8.280 nan 0.000 0.551 112 Y N 2.122 122.661 120.300 0.398 0.000 2.341 112 Y HA 0.272 4.819 4.550 -0.004 0.000 0.337 112 Y C -0.917 175.165 175.900 0.303 0.000 1.014 112 Y CA -1.185 57.107 58.100 0.320 0.000 1.111 112 Y CB 0.819 39.440 38.460 0.269 0.000 1.194 112 Y HN 0.449 nan 8.280 nan 0.000 0.462 113 L N 7.313 128.319 121.223 -0.362 0.000 2.342 113 L HA 0.286 4.623 4.340 -0.004 0.000 0.285 113 L C -0.342 176.024 176.870 -0.841 0.000 1.095 113 L CA 0.107 54.729 54.840 -0.363 0.000 0.843 113 L CB -0.501 41.484 42.059 -0.123 0.000 1.201 113 L HN 0.731 nan 8.230 nan 0.000 0.445 114 N N 4.190 122.632 118.700 -0.430 0.000 2.414 114 N HA 0.176 4.914 4.740 -0.004 0.000 0.268 114 N C 1.229 176.694 175.510 -0.074 0.000 1.286 114 N CA 1.332 54.261 53.050 -0.202 0.000 0.896 114 N CB 0.482 38.996 38.487 0.045 0.000 1.093 114 N HN 0.890 nan 8.380 nan 0.000 0.480 115 G N 1.974 110.811 108.800 0.062 0.000 2.184 115 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.264 115 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.264 115 G C 0.917 175.894 174.900 0.127 0.000 0.975 115 G CA 0.594 45.772 45.100 0.129 0.000 0.642 115 G HN 1.287 nan 8.290 nan 0.000 0.536 116 G N -0.281 108.544 108.800 0.043 0.000 2.627 116 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.312 116 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.312 116 G C 1.122 176.078 174.900 0.093 0.000 1.299 116 G CA 1.246 46.422 45.100 0.126 0.000 0.989 116 G HN 1.533 nan 8.290 nan 0.000 0.547 117 L N 0.704 122.027 121.223 0.167 0.000 2.141 117 L HA 0.072 4.409 4.340 -0.004 0.000 0.209 117 L C 3.180 180.160 176.870 0.183 0.000 1.094 117 L CA 3.265 58.177 54.840 0.120 0.000 0.763 117 L CB -0.816 41.380 42.059 0.228 0.000 0.908 117 L HN 0.744 nan 8.230 nan 0.000 0.437 118 T N -0.275 114.382 114.554 0.172 0.000 2.684 118 T HA -0.235 4.112 4.350 -0.004 0.000 0.267 118 T C 1.893 176.664 174.700 0.118 0.000 1.036 118 T CA 1.545 63.726 62.100 0.136 0.000 1.148 118 T CB -0.624 68.316 68.868 0.120 0.000 0.863 118 T HN 0.519 nan 8.240 nan 0.000 0.436 119 A N 0.929 123.821 122.820 0.120 0.000 1.930 119 A HA -0.052 4.266 4.320 -0.004 0.000 0.217 119 A C 2.139 179.784 177.584 0.101 0.000 1.175 119 A CA 1.014 53.105 52.037 0.090 0.000 0.627 119 A CB -1.037 18.010 19.000 0.079 0.000 0.815 119 A HN 0.710 nan 8.150 nan 0.000 0.443 120 W N 0.777 122.042 121.300 -0.058 0.000 2.333 120 W HA -0.196 4.462 4.660 -0.004 0.000 0.316 120 W C 1.680 178.169 176.519 -0.050 0.000 1.215 120 W CA 1.901 59.198 57.345 -0.079 0.000 1.278 120 W CB -0.387 28.986 29.460 -0.145 0.000 1.154 120 W HN 0.320 nan 8.180 nan 0.000 0.486 121 L N 0.742 122.088 121.223 0.205 0.000 2.093 121 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 121 L C 2.815 179.692 176.870 0.011 0.000 1.085 121 L CA 1.285 56.187 54.840 0.104 0.000 0.755 121 L CB -1.283 40.851 42.059 0.125 0.000 0.904 121 L HN -0.095 nan 8.230 nan 0.000 0.435 122 A N -0.108 122.721 122.820 0.015 0.000 1.972 122 A HA -0.195 4.122 4.320 -0.004 0.000 0.219 122 A C 1.977 179.529 177.584 -0.055 0.000 1.169 122 A CA 1.518 53.550 52.037 -0.010 0.000 0.635 122 A CB -0.337 18.666 19.000 0.005 0.000 0.810 122 A HN 0.490 nan 8.150 nan 0.000 0.446 123 E N -0.972 119.163 120.200 -0.108 0.000 2.463 123 E HA 0.070 4.417 4.350 -0.004 0.000 0.193 123 E C -0.358 176.117 176.600 -0.209 0.000 1.041 123 E CA 0.165 56.467 56.400 -0.163 0.000 0.879 123 E CB 0.099 29.672 29.700 -0.212 0.000 0.997 123 E HN 0.487 nan 8.360 nan 0.000 0.478 124 D N 1.622 121.918 120.400 -0.174 0.000 2.689 124 D HA -0.191 4.446 4.640 -0.004 0.000 0.237 124 D C -0.681 175.472 176.300 -0.244 0.000 1.148 124 D CA 0.663 54.572 54.000 -0.152 0.000 0.656 124 D CB -0.740 40.000 40.800 -0.101 0.000 1.050 124 D HN 0.158 nan 8.370 nan 0.000 0.426 125 R N 0.263 120.481 120.500 -0.471 0.000 2.543 125 R HA 0.561 4.899 4.340 -0.004 0.000 0.268 125 R C -2.057 174.136 176.300 -0.179 0.000 1.067 125 R CA -1.539 54.154 56.100 -0.678 0.000 1.142 125 R CB 0.306 29.514 30.300 -1.820 0.000 1.110 125 R HN 0.097 nan 8.270 nan 0.000 0.549 126 P HA 0.021 nan 4.420 nan 0.000 0.266 126 P C -0.792 176.718 177.300 0.350 0.000 1.195 126 P CA 0.398 63.602 63.100 0.173 0.000 0.768 126 P CB 0.509 32.298 31.700 0.149 0.000 0.838 127 L N 1.174 122.485 121.223 0.148 0.000 2.323 127 L HA 0.659 4.996 4.340 -0.004 0.000 0.265 127 L C 0.342 177.153 176.870 -0.099 0.000 1.012 127 L CA -0.661 54.202 54.840 0.039 0.000 0.820 127 L CB 2.115 44.178 42.059 0.007 0.000 1.334 127 L HN 0.318 nan 8.230 nan 0.000 0.427 128 S N -0.019 115.499 115.700 -0.302 0.000 2.548 128 S HA 0.512 4.979 4.470 -0.004 0.000 0.286 128 S C -0.069 174.082 174.600 -0.749 0.000 1.098 128 S CA -0.670 57.288 58.200 -0.402 0.000 0.930 128 S CB 1.675 64.702 63.200 -0.289 0.000 1.070 128 S HN 0.679 nan 8.310 nan 0.000 0.480 129 R N 1.363 121.612 120.500 -0.417 0.000 2.472 129 R HA 0.253 4.590 4.340 -0.004 0.000 0.279 129 R C 0.061 176.283 176.300 -0.130 0.000 0.953 129 R CA -0.154 55.746 56.100 -0.334 0.000 1.088 129 R CB 0.474 30.667 30.300 -0.178 0.000 1.197 129 R HN 0.655 nan 8.270 nan 0.000 0.536 130 E N 1.243 121.390 120.200 -0.089 0.000 2.343 130 E HA 0.205 4.552 4.350 -0.004 0.000 0.269 130 E C -0.840 175.867 176.600 0.177 0.000 1.047 130 E CA -0.357 56.071 56.400 0.047 0.000 0.874 130 E CB 0.830 30.549 29.700 0.032 0.000 1.033 130 E HN 0.044 nan 8.360 nan 0.000 0.409 131 L N 5.741 127.045 121.223 0.136 0.000 2.275 131 L HA 0.387 4.725 4.340 -0.004 0.000 0.288 131 L C -1.936 175.003 176.870 0.115 0.000 1.046 131 L CA -2.015 52.917 54.840 0.153 0.000 0.805 131 L CB 1.042 43.174 42.059 0.121 0.000 1.193 131 L HN 0.562 nan 8.230 nan 0.000 0.426 132 P HA 0.185 nan 4.420 nan 0.000 0.272 132 P C -0.812 176.521 177.300 0.055 0.000 1.230 132 P CA -0.496 62.651 63.100 0.078 0.000 0.788 132 P CB 0.663 32.406 31.700 0.071 0.000 0.949 133 A N 2.707 125.551 122.820 0.040 0.000 2.366 133 A HA 0.486 4.804 4.320 -0.004 0.000 0.272 133 A C -2.039 175.558 177.584 0.021 0.000 1.135 133 A CA -1.186 50.868 52.037 0.029 0.000 0.804 133 A CB -1.067 17.948 19.000 0.026 0.000 1.064 133 A HN 0.414 nan 8.150 nan 0.000 0.499 134 P HA 0.212 nan 4.420 nan 0.000 0.266 134 P C 0.876 178.184 177.300 0.013 0.000 1.195 134 P CA 0.468 63.571 63.100 0.004 0.000 0.768 134 P CB 0.836 32.534 31.700 -0.004 0.000 0.838 135 A N 2.691 125.521 122.820 0.018 0.000 1.835 135 A HA 0.303 4.620 4.320 -0.004 0.000 0.215 135 A C 1.184 178.783 177.584 0.025 0.000 1.199 135 A CA 2.115 54.167 52.037 0.025 0.000 0.615 135 A CB -1.138 17.884 19.000 0.037 0.000 0.838 135 A HN 0.692 nan 8.150 nan 0.000 0.444 136 G N -3.346 105.471 108.800 0.029 0.000 2.512 136 G HA2 0.482 4.439 3.960 -0.004 0.000 0.186 136 G HA3 0.482 4.439 3.960 -0.004 0.000 0.186 136 G C 0.166 175.082 174.900 0.027 0.000 1.189 136 G CA 0.094 45.209 45.100 0.025 0.000 0.994 136 G HN 0.981 nan 8.290 nan 0.000 0.506 137 G N 0.379 109.196 108.800 0.028 0.000 2.616 137 G HA2 0.591 4.548 3.960 -0.004 0.000 0.268 137 G HA3 0.591 4.548 3.960 -0.004 0.000 0.268 137 G C -2.121 172.803 174.900 0.040 0.000 1.213 137 G CA -0.695 44.420 45.100 0.026 0.000 0.926 137 G HN 0.512 nan 8.290 nan 0.000 0.523 138 P HA 0.157 nan 4.420 nan 0.000 0.266 138 P C 0.080 177.415 177.300 0.058 0.000 1.195 138 P CA -0.010 63.118 63.100 0.046 0.000 0.768 138 P CB 1.005 32.721 31.700 0.027 0.000 0.838 139 V N -0.346 119.619 119.914 0.086 0.000 2.612 139 V HA 0.733 4.850 4.120 -0.004 0.000 0.301 139 V C 0.232 176.361 176.094 0.058 0.000 1.046 139 V CA -1.353 61.002 62.300 0.091 0.000 0.946 139 V CB 1.094 33.016 31.823 0.165 0.000 1.003 139 V HN 0.635 nan 8.190 nan 0.000 0.459 140 A N 5.336 128.180 122.820 0.040 0.000 2.376 140 A HA 0.657 4.975 4.320 -0.004 0.000 0.298 140 A C -0.148 177.436 177.584 -0.001 0.000 1.271 140 A CA -0.356 51.688 52.037 0.011 0.000 0.926 140 A CB -0.587 18.416 19.000 0.005 0.000 1.141 140 A HN 0.883 nan 8.150 nan 0.000 0.539 141 L N 1.955 123.156 121.223 -0.036 0.000 2.379 141 L HA 0.380 4.717 4.340 -0.004 0.000 0.269 141 L C 0.457 177.262 176.870 -0.109 0.000 1.084 141 L CA -0.366 54.424 54.840 -0.084 0.000 0.802 141 L CB 1.771 43.738 42.059 -0.154 0.000 1.175 141 L HN 0.584 nan 8.230 nan 0.000 0.448 142 S N 3.277 118.902 115.700 -0.125 0.000 2.420 142 S HA 0.532 4.999 4.470 -0.004 0.000 0.313 142 S C -0.307 174.061 174.600 -0.388 0.000 1.079 142 S CA -0.584 57.490 58.200 -0.210 0.000 1.104 142 S CB 0.410 63.533 63.200 -0.127 0.000 0.969 142 S HN 0.298 nan 8.310 nan 0.000 0.471 143 L N 4.641 125.611 121.223 -0.422 0.000 2.307 143 L HA 0.528 4.866 4.340 -0.004 0.000 0.282 143 L C 0.109 176.652 176.870 -0.544 0.000 1.051 143 L CA -0.661 53.944 54.840 -0.390 0.000 0.804 143 L CB 0.701 42.616 42.059 -0.241 0.000 1.197 143 L HN 0.553 nan 8.230 nan 0.000 0.431 144 H N 1.763 120.745 119.070 -0.147 0.000 2.572 144 H HA 0.224 4.778 4.556 -0.003 0.000 0.359 144 H C -0.555 174.715 175.328 -0.097 0.000 1.134 144 H CA -0.637 55.346 56.048 -0.108 0.000 1.187 144 H CB 2.670 32.369 29.762 -0.106 0.000 1.597 144 H HN 0.601 nan 8.280 nan 0.000 0.524 145 D N 0.851 121.277 120.400 0.042 0.000 2.366 145 D HA -0.084 4.553 4.640 -0.004 0.000 0.205 145 D C 1.644 177.961 176.300 0.029 0.000 1.022 145 D CA 0.275 54.288 54.000 0.021 0.000 0.868 145 D CB 0.636 41.433 40.800 -0.004 0.000 0.953 145 D HN 0.708 nan 8.370 nan 0.000 0.514 146 E N 1.211 121.434 120.200 0.039 0.000 2.114 146 E HA -0.181 4.166 4.350 -0.004 0.000 0.199 146 E C -0.872 175.771 176.600 0.071 0.000 1.008 146 E CA 1.239 57.652 56.400 0.022 0.000 0.810 146 E CB -0.330 29.383 29.700 0.021 0.000 0.739 146 E HN 0.155 nan 8.360 nan 0.000 0.456 147 P HA 0.007 nan 4.420 nan 0.000 0.233 147 P C -0.518 177.032 177.300 0.416 0.000 1.167 147 P CA 0.926 64.204 63.100 0.295 0.000 0.770 147 P CB 0.313 32.150 31.700 0.227 0.000 0.837 148 T N 0.040 114.766 114.554 0.287 0.000 2.841 148 T HA 0.631 4.978 4.350 -0.004 0.000 0.283 148 T C -0.356 174.415 174.700 0.119 0.000 1.000 148 T CA -0.576 61.698 62.100 0.291 0.000 0.977 148 T CB 1.887 70.970 68.868 0.357 0.000 0.979 148 T HN -0.148 nan 8.240 nan 0.000 0.446 149 A N 2.791 125.692 122.820 0.135 0.000 2.289 149 A HA 0.669 4.986 4.320 -0.004 0.000 0.298 149 A C 0.727 178.448 177.584 0.228 0.000 1.208 149 A CA -0.724 51.404 52.037 0.151 0.000 0.845 149 A CB 0.152 19.290 19.000 0.229 0.000 1.125 149 A HN 0.890 nan 8.150 nan 0.000 0.517 150 S N 2.338 118.149 115.700 0.186 0.000 2.632 150 S HA 0.281 4.748 4.470 -0.004 0.000 0.267 150 S C 1.248 175.941 174.600 0.156 0.000 1.276 150 S CA -0.186 58.132 58.200 0.197 0.000 0.998 150 S CB 0.877 64.158 63.200 0.134 0.000 0.953 150 S HN 0.820 nan 8.310 nan 0.000 0.547 151 R N 0.475 121.067 120.500 0.154 0.000 2.083 151 R HA -0.161 4.176 4.340 -0.004 0.000 0.237 151 R C 1.145 177.438 176.300 -0.012 0.000 1.137 151 R CA 2.189 58.312 56.100 0.038 0.000 0.951 151 R CB -0.631 29.640 30.300 -0.049 0.000 0.851 151 R HN 0.778 nan 8.270 nan 0.000 0.434 152 D N -0.660 119.735 120.400 -0.007 0.000 2.144 152 D HA -0.187 4.450 4.640 -0.004 0.000 0.200 152 D C 1.628 177.954 176.300 0.044 0.000 0.978 152 D CA 1.032 55.025 54.000 -0.011 0.000 0.833 152 D CB -0.335 40.463 40.800 -0.004 0.000 0.961 152 D HN 0.299 nan 8.370 nan 0.000 0.470 153 Y N 1.478 121.769 120.300 -0.015 0.000 2.128 153 Y HA -0.222 4.325 4.550 -0.005 0.000 0.284 153 Y C 2.177 178.072 175.900 -0.010 0.000 1.154 153 Y CA 1.123 59.221 58.100 -0.003 0.000 1.149 153 Y CB -0.458 38.008 38.460 0.010 0.000 0.976 153 Y HN -0.098 nan 8.280 nan 0.000 0.505 154 L N 0.157 121.360 121.223 -0.033 0.000 2.046 154 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 154 L C 2.234 179.076 176.870 -0.047 0.000 1.077 154 L CA 1.625 56.385 54.840 -0.134 0.000 0.747 154 L CB -1.007 40.914 42.059 -0.230 0.000 0.896 154 L HN 0.386 nan 8.230 nan 0.000 0.432 155 L N -0.823 120.439 121.223 0.066 0.000 2.042 155 L HA -0.183 4.154 4.340 -0.004 0.000 0.210 155 L C 2.388 179.245 176.870 -0.022 0.000 1.076 155 L CA 1.459 56.345 54.840 0.076 0.000 0.749 155 L CB -1.203 40.833 42.059 -0.038 0.000 0.893 155 L HN 0.467 nan 8.230 nan 0.000 0.432 156 G N -1.102 107.640 108.800 -0.096 0.000 2.534 156 G HA2 -0.151 3.806 3.960 -0.004 0.000 0.217 156 G HA3 -0.151 3.806 3.960 -0.004 0.000 0.217 156 G C 1.692 176.496 174.900 -0.160 0.000 1.128 156 G CA 0.057 45.087 45.100 -0.116 0.000 0.784 156 G HN 0.168 nan 8.290 nan 0.000 0.542 157 R N -0.371 119.987 120.500 -0.236 0.000 2.254 157 R HA 0.236 4.573 4.340 -0.004 0.000 0.195 157 R C 0.752 176.990 176.300 -0.102 0.000 0.957 157 R CA -0.315 55.653 56.100 -0.220 0.000 1.024 157 R CB -0.334 29.749 30.300 -0.362 0.000 0.952 157 R HN 0.308 nan 8.270 nan 0.000 0.484 158 L N 0.883 122.072 121.223 -0.057 0.000 2.615 158 L HA -0.083 4.254 4.340 -0.004 0.000 0.284 158 L C 1.417 178.288 176.870 0.001 0.000 1.237 158 L CA 1.208 56.045 54.840 -0.004 0.000 0.905 158 L CB -0.046 42.046 42.059 0.056 0.000 1.149 158 L HN 0.493 nan 8.230 nan 0.000 0.499 159 G N 1.904 110.712 108.800 0.013 0.000 2.179 159 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.260 159 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.260 159 G C 0.469 175.373 174.900 0.006 0.000 0.977 159 G CA 0.037 45.147 45.100 0.017 0.000 0.641 159 G HN 1.037 nan 8.290 nan 0.000 0.533 160 A N 0.243 123.060 122.820 -0.006 0.000 2.498 160 A HA 0.727 5.044 4.320 -0.004 0.000 0.239 160 A C 1.793 179.379 177.584 0.004 0.000 1.068 160 A CA 1.033 53.065 52.037 -0.007 0.000 0.766 160 A CB 0.362 19.350 19.000 -0.019 0.000 1.003 160 A HN 1.800 nan 8.150 nan 0.000 0.497 161 A N 1.682 124.505 122.820 0.004 0.000 1.972 161 A HA -0.093 4.224 4.320 -0.004 0.000 0.219 161 A C 1.212 178.800 177.584 0.008 0.000 1.169 161 A CA 1.805 53.845 52.037 0.006 0.000 0.635 161 A CB -0.445 18.557 19.000 0.003 0.000 0.810 161 A HN 0.881 nan 8.150 nan 0.000 0.446 162 D N -1.385 119.021 120.400 0.010 0.000 2.395 162 D HA 0.324 4.961 4.640 -0.004 0.000 0.226 162 D C -0.096 176.222 176.300 0.030 0.000 1.146 162 D CA -0.259 53.751 54.000 0.017 0.000 0.830 162 D CB -0.182 40.629 40.800 0.019 0.000 0.958 162 D HN 0.270 nan 8.370 nan 0.000 0.501 163 L N 0.377 121.617 121.223 0.028 0.000 2.365 163 L HA 0.772 5.109 4.340 -0.004 0.000 0.273 163 L C -1.448 175.451 176.870 0.048 0.000 1.000 163 L CA -0.916 53.950 54.840 0.042 0.000 0.819 163 L CB 2.059 44.132 42.059 0.022 0.000 1.284 163 L HN 0.036 nan 8.230 nan 0.000 0.418 164 A N 5.799 128.662 122.820 0.072 0.000 2.343 164 A HA 0.770 5.087 4.320 -0.004 0.000 0.316 164 A C -0.981 176.670 177.584 0.112 0.000 1.104 164 A CA -0.435 51.646 52.037 0.073 0.000 0.768 164 A CB 0.757 19.794 19.000 0.062 0.000 1.213 164 A HN 0.671 nan 8.150 nan 0.000 0.456 165 I N 2.588 123.226 120.570 0.113 0.000 2.328 165 I HA 0.171 4.338 4.170 -0.004 0.000 0.287 165 I C -0.780 175.466 176.117 0.215 0.000 1.012 165 I CA -0.275 61.122 61.300 0.161 0.000 1.195 165 I CB 1.043 39.124 38.000 0.134 0.000 1.350 165 I HN 0.750 nan 8.210 nan 0.000 0.464 166 W N 8.042 129.339 121.300 -0.005 0.000 2.367 166 W HA 0.224 4.881 4.660 -0.004 0.000 0.329 166 W C -0.163 176.260 176.519 -0.161 0.000 1.066 166 W CA -0.904 56.404 57.345 -0.061 0.000 1.435 166 W CB 0.272 29.697 29.460 -0.059 0.000 1.296 166 W HN 0.409 nan 8.180 nan 0.000 0.401 167 D N 4.426 124.924 120.400 0.163 0.000 2.336 167 D HA 0.246 4.884 4.640 -0.004 0.000 0.249 167 D C 0.654 176.932 176.300 -0.037 0.000 1.213 167 D CA 0.105 53.975 54.000 -0.216 0.000 0.870 167 D CB 1.273 42.057 40.800 -0.026 0.000 1.076 167 D HN 0.429 nan 8.370 nan 0.000 0.483 168 A N 5.061 127.742 122.820 -0.231 0.000 2.337 168 A HA 0.100 4.418 4.320 -0.004 0.000 0.227 168 A C 1.153 178.692 177.584 -0.075 0.000 1.259 168 A CA -0.094 51.873 52.037 -0.115 0.000 0.870 168 A CB 0.039 18.841 19.000 -0.330 0.000 0.927 168 A HN 0.483 nan 8.150 nan 0.000 0.497 169 R N 0.522 120.959 120.500 -0.105 0.000 2.652 169 R HA 0.353 4.690 4.340 -0.004 0.000 0.272 169 R C 0.767 177.063 176.300 -0.006 0.000 1.162 169 R CA 0.324 56.382 56.100 -0.070 0.000 1.199 169 R CB 0.294 30.542 30.300 -0.086 0.000 1.166 169 R HN 0.439 nan 8.270 nan 0.000 0.597 170 S N 0.585 116.289 115.700 0.008 0.000 2.584 170 S HA 0.074 4.541 4.470 -0.004 0.000 0.270 170 S C -1.771 172.831 174.600 0.003 0.000 1.346 170 S CA -1.185 57.021 58.200 0.009 0.000 1.018 170 S CB 0.838 64.049 63.200 0.019 0.000 0.899 170 S HN 0.368 nan 8.310 nan 0.000 0.542 171 P HA -0.171 nan 4.420 nan 0.000 0.217 171 P C 1.745 179.090 177.300 0.075 0.000 1.150 171 P CA 1.251 64.361 63.100 0.016 0.000 0.832 171 P CB -0.178 31.504 31.700 -0.029 0.000 0.787 172 Q N 0.598 120.420 119.800 0.037 0.000 2.170 172 Q HA -0.175 4.162 4.340 -0.004 0.000 0.203 172 Q C 1.673 177.688 176.000 0.024 0.000 0.976 172 Q CA 1.597 57.421 55.803 0.035 0.000 0.858 172 Q CB -1.014 27.738 28.738 0.022 0.000 0.907 172 Q HN 0.344 nan 8.270 nan 0.000 0.433 173 E N 0.190 120.394 120.200 0.006 0.000 2.072 173 E HA -0.144 4.204 4.350 -0.004 0.000 0.190 173 E C 1.826 178.370 176.600 -0.092 0.000 0.982 173 E CA 0.955 57.319 56.400 -0.061 0.000 0.803 173 E CB -0.273 29.372 29.700 -0.092 0.000 0.755 173 E HN 0.408 nan 8.360 nan 0.000 0.453 174 Y N 1.649 121.866 120.300 -0.139 0.000 2.207 174 Y HA -0.189 4.359 4.550 -0.005 0.000 0.287 174 Y C 1.751 177.680 175.900 0.049 0.000 1.156 174 Y CA 1.586 59.627 58.100 -0.098 0.000 1.182 174 Y CB 0.182 38.578 38.460 -0.106 0.000 0.979 174 Y HN -0.183 nan 8.280 nan 0.000 0.521 175 R N -0.322 120.238 120.500 0.100 0.000 2.310 175 R HA 0.162 4.499 4.340 -0.004 0.000 0.202 175 R C 1.235 177.531 176.300 -0.007 0.000 0.933 175 R CA 0.576 56.706 56.100 0.049 0.000 1.054 175 R CB -0.116 30.252 30.300 0.112 0.000 0.985 175 R HN 0.539 nan 8.270 nan 0.000 0.489 176 G N 1.601 110.379 108.800 -0.037 0.000 2.160 176 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.251 176 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.251 176 G C 0.452 175.360 174.900 0.014 0.000 1.008 176 G CA 0.552 45.642 45.100 -0.017 0.000 0.724 176 G HN 0.445 nan 8.290 nan 0.000 0.514 177 E N -0.520 119.690 120.200 0.018 0.000 2.170 177 E HA 0.075 4.423 4.350 -0.004 0.000 0.191 177 E C 1.328 177.944 176.600 0.027 0.000 0.981 177 E CA 0.860 57.275 56.400 0.025 0.000 0.830 177 E CB 0.241 29.957 29.700 0.027 0.000 0.775 177 E HN 0.457 nan 8.360 nan 0.000 0.470 178 K N 1.560 121.973 120.400 0.022 0.000 2.389 178 K HA 0.277 4.594 4.320 -0.004 0.000 0.261 178 K C -1.475 175.146 176.600 0.035 0.000 1.014 178 K CA -0.286 56.017 56.287 0.028 0.000 0.920 178 K CB 1.178 33.691 32.500 0.022 0.000 1.149 178 K HN -0.182 nan 8.250 nan 0.000 0.444 179 V N 6.747 126.698 119.914 0.061 0.000 2.347 179 V HA 0.271 4.389 4.120 -0.004 0.000 0.280 179 V C 0.339 176.508 176.094 0.125 0.000 1.021 179 V CA -0.615 61.748 62.300 0.104 0.000 0.847 179 V CB 1.229 33.116 31.823 0.107 0.000 0.990 179 V HN 0.792 nan 8.190 nan 0.000 0.444 180 L N 4.246 125.577 121.223 0.180 0.000 3.110 180 L HA 0.737 5.074 4.340 -0.004 0.000 0.266 180 L C 0.469 177.470 176.870 0.217 0.000 1.257 180 L CA 0.182 55.126 54.840 0.174 0.000 1.038 180 L CB 0.369 42.524 42.059 0.160 0.000 1.395 180 L HN 0.788 nan 8.230 nan 0.000 0.566 181 A N -0.843 122.114 122.820 0.229 0.000 2.536 181 A HA 0.739 5.057 4.320 -0.004 0.000 0.293 181 A C 0.588 178.244 177.584 0.120 0.000 1.119 181 A CA 0.178 52.310 52.037 0.159 0.000 0.654 181 A CB 0.477 19.558 19.000 0.135 0.000 1.291 181 A HN -0.023 nan 8.150 nan 0.000 0.439 182 A N -0.286 122.562 122.820 0.048 0.000 1.940 182 A HA 0.074 4.391 4.320 -0.004 0.000 0.219 182 A C 0.951 178.574 177.584 0.066 0.000 1.176 182 A CA 1.765 53.822 52.037 0.032 0.000 0.631 182 A CB -0.383 18.607 19.000 -0.017 0.000 0.814 182 A HN 0.593 nan 8.150 nan 0.000 0.446 183 K N -0.691 119.766 120.400 0.096 0.000 2.221 183 K HA 0.520 4.837 4.320 -0.004 0.000 0.258 183 K C -0.114 176.730 176.600 0.407 0.000 0.944 183 K CA -0.115 56.276 56.287 0.173 0.000 0.823 183 K CB 1.878 34.441 32.500 0.105 0.000 1.113 183 K HN 0.242 nan 8.250 nan 0.000 0.431 184 G N 0.403 109.396 108.800 0.322 0.000 2.441 184 G HA2 0.733 4.691 3.960 -0.004 0.000 0.334 184 G HA3 0.733 4.691 3.960 -0.004 0.000 0.334 184 G C -0.161 174.876 174.900 0.229 0.000 1.161 184 G CA -0.119 45.158 45.100 0.295 0.000 0.935 184 G HN 0.764 nan 8.290 nan 0.000 0.488 185 G N 0.103 108.898 108.800 -0.007 0.000 2.265 185 G HA2 0.354 4.312 3.960 -0.004 0.000 0.246 185 G HA3 0.354 4.312 3.960 -0.004 0.000 0.246 185 G C -0.612 174.006 174.900 -0.469 0.000 1.299 185 G CA -0.061 44.933 45.100 -0.177 0.000 1.117 185 G HN 1.704 nan 8.290 nan 0.000 0.485 186 H N -1.198 117.697 119.070 -0.290 0.000 2.960 186 H HA 0.694 5.247 4.556 -0.005 0.000 0.338 186 H C -0.418 174.982 175.328 0.120 0.000 1.261 186 H CA -1.038 54.817 56.048 -0.322 0.000 1.136 186 H CB 1.247 30.676 29.762 -0.555 0.000 1.875 186 H HN 0.631 nan 8.280 nan 0.000 0.550 187 I N 1.864 122.599 120.570 0.274 0.000 2.556 187 I HA 0.077 4.245 4.170 -0.004 0.000 0.284 187 I C -2.177 174.051 176.117 0.186 0.000 1.114 187 I CA -1.652 59.684 61.300 0.060 0.000 1.418 187 I CB 0.528 38.283 38.000 -0.407 0.000 1.394 187 I HN 0.220 nan 8.210 nan 0.000 0.552 188 P HA -0.023 nan 4.420 nan 0.000 0.261 188 P C 0.793 178.184 177.300 0.153 0.000 1.183 188 P CA 0.886 64.080 63.100 0.156 0.000 0.761 188 P CB 0.479 32.261 31.700 0.137 0.000 0.785 189 G N 2.137 111.048 108.800 0.185 0.000 2.199 189 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.254 189 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.254 189 G C 0.498 175.482 174.900 0.141 0.000 0.982 189 G CA 0.002 45.184 45.100 0.136 0.000 0.632 189 G HN 0.842 nan 8.290 nan 0.000 0.529 190 A N -0.204 122.736 122.820 0.200 0.000 2.425 190 A HA 0.715 5.032 4.320 -0.004 0.000 0.242 190 A C 0.831 178.515 177.584 0.166 0.000 1.077 190 A CA 0.609 52.762 52.037 0.193 0.000 0.781 190 A CB 0.636 19.805 19.000 0.283 0.000 1.020 190 A HN 1.907 nan 8.150 nan 0.000 0.494 191 V N -0.296 119.668 119.914 0.084 0.000 2.919 191 V HA 0.739 4.857 4.120 -0.004 0.000 0.316 191 V C -0.369 175.588 176.094 -0.228 0.000 1.077 191 V CA -1.109 61.140 62.300 -0.085 0.000 0.977 191 V CB 1.865 33.623 31.823 -0.108 0.000 1.039 191 V HN 0.877 nan 8.190 nan 0.000 0.441 192 N N 1.327 119.695 118.700 -0.554 0.000 2.392 192 N HA 0.622 5.359 4.740 -0.004 0.000 0.283 192 N C -1.608 173.814 175.510 -0.146 0.000 1.003 192 N CA -0.576 52.144 53.050 -0.550 0.000 0.892 192 N CB 1.554 39.260 38.487 -1.303 0.000 1.193 192 N HN 0.836 nan 8.380 nan 0.000 0.487 193 F N 2.365 122.267 119.950 -0.081 0.000 3.228 193 F HA 0.243 4.767 4.527 -0.005 0.000 0.385 193 F C -0.120 175.822 175.800 0.236 0.000 1.247 193 F CA -0.727 57.278 58.000 0.008 0.000 1.211 193 F CB 0.727 39.628 39.000 -0.165 0.000 1.719 193 F HN 0.498 nan 8.300 nan 0.000 0.630 194 E N 4.776 124.912 120.200 -0.106 0.000 2.534 194 E HA -0.142 4.205 4.350 -0.004 0.000 0.264 194 E C 1.028 177.687 176.600 0.099 0.000 0.981 194 E CA 0.390 56.797 56.400 0.012 0.000 0.948 194 E CB 0.425 30.078 29.700 -0.078 0.000 0.934 194 E HN 0.754 nan 8.360 nan 0.000 0.459 195 W N 4.644 125.886 121.300 -0.096 0.000 2.338 195 W HA -0.233 4.425 4.660 -0.003 0.000 0.304 195 W C 1.434 177.916 176.519 -0.062 0.000 1.212 195 W CA 1.968 59.262 57.345 -0.085 0.000 1.264 195 W CB -1.808 27.520 29.460 -0.220 0.000 1.142 195 W HN 0.585 nan 8.180 nan 0.000 0.512 196 T N -0.678 113.395 114.554 -0.800 0.000 2.962 196 T HA 0.199 4.546 4.350 -0.004 0.000 0.270 196 T C 2.073 176.548 174.700 -0.374 0.000 1.088 196 T CA 1.604 63.250 62.100 -0.757 0.000 1.127 196 T CB -0.732 67.689 68.868 -0.744 0.000 0.883 196 T HN 0.215 nan 8.240 nan 0.000 0.493 197 A N 1.194 123.809 122.820 -0.340 0.000 2.119 197 A HA 0.542 4.859 4.320 -0.004 0.000 0.217 197 A C 2.539 180.022 177.584 -0.168 0.000 1.153 197 A CA 1.072 52.877 52.037 -0.387 0.000 0.692 197 A CB -0.875 17.640 19.000 -0.808 0.000 0.799 197 A HN 0.691 nan 8.150 nan 0.000 0.458 198 A N -0.962 121.887 122.820 0.048 0.000 2.178 198 A HA 0.414 4.731 4.320 -0.004 0.000 0.211 198 A C 1.072 178.733 177.584 0.129 0.000 1.157 198 A CA 0.135 52.357 52.037 0.309 0.000 0.780 198 A CB -0.277 18.994 19.000 0.452 0.000 0.828 198 A HN 0.535 nan 8.150 nan 0.000 0.476 199 M N -0.217 119.381 119.600 -0.003 0.000 2.368 199 M HA 0.321 4.798 4.480 -0.004 0.000 0.311 199 M C -0.713 175.581 176.300 -0.010 0.000 1.168 199 M CA -0.522 54.769 55.300 -0.015 0.000 1.044 199 M CB 0.885 33.421 32.600 -0.106 0.000 1.506 199 M HN 0.047 nan 8.290 nan 0.000 0.475 200 D N 2.171 122.578 120.400 0.012 0.000 2.461 200 D HA 0.297 4.935 4.640 -0.004 0.000 0.240 200 D C -1.958 174.342 176.300 -0.000 0.000 1.094 200 D CA -2.085 51.920 54.000 0.009 0.000 0.868 200 D CB 1.419 42.237 40.800 0.030 0.000 1.062 200 D HN 0.193 nan 8.370 nan 0.000 0.530 201 P HA -0.126 nan 4.420 nan 0.000 0.222 201 P C 1.074 178.372 177.300 -0.004 0.000 1.147 201 P CA 0.670 63.758 63.100 -0.019 0.000 0.790 201 P CB 0.204 31.883 31.700 -0.035 0.000 0.780 202 S N -0.698 115.001 115.700 -0.002 0.000 2.527 202 S HA 0.045 4.512 4.470 -0.004 0.000 0.222 202 S C 1.419 176.024 174.600 0.009 0.000 0.985 202 S CA -0.031 58.171 58.200 0.002 0.000 0.921 202 S CB -0.556 62.644 63.200 0.001 0.000 0.772 202 S HN 0.121 nan 8.310 nan 0.000 0.529 203 R N 0.898 121.407 120.500 0.016 0.000 2.816 203 R HA 0.566 4.903 4.340 -0.004 0.000 0.382 203 R C 0.394 176.714 176.300 0.032 0.000 1.140 203 R CA 0.277 56.391 56.100 0.023 0.000 1.050 203 R CB 0.499 30.817 30.300 0.030 0.000 1.396 203 R HN 0.357 nan 8.270 nan 0.000 0.583 204 A N 1.040 123.878 122.820 0.029 0.000 2.822 204 A HA -0.213 4.105 4.320 -0.004 0.000 0.287 204 A C 0.784 178.402 177.584 0.057 0.000 1.479 204 A CA 0.960 53.022 52.037 0.041 0.000 0.779 204 A CB -1.922 17.105 19.000 0.044 0.000 1.022 204 A HN 0.710 nan 8.150 nan 0.000 0.532 205 L N -3.868 117.381 121.223 0.044 0.000 4.291 205 L HA -0.254 4.083 4.340 -0.004 0.000 0.413 205 L C 1.013 177.942 176.870 0.099 0.000 1.162 205 L CA 1.205 56.075 54.840 0.049 0.000 0.961 205 L CB -1.711 40.376 42.059 0.046 0.000 2.095 205 L HN 0.784 nan 8.230 nan 0.000 0.838 206 R N 0.231 120.791 120.500 0.100 0.000 2.827 206 R HA 0.380 4.718 4.340 -0.004 0.000 0.269 206 R C 0.552 176.937 176.300 0.142 0.000 1.048 206 R CA -0.494 55.688 56.100 0.138 0.000 1.173 206 R CB 0.537 30.899 30.300 0.105 0.000 1.070 206 R HN 0.100 nan 8.270 nan 0.000 0.498 207 I N 3.080 123.764 120.570 0.189 0.000 2.618 207 I HA -0.039 4.128 4.170 -0.004 0.000 0.284 207 I C 1.062 177.254 176.117 0.125 0.000 1.146 207 I CA 0.207 61.606 61.300 0.165 0.000 1.425 207 I CB 0.256 38.373 38.000 0.195 0.000 1.383 207 I HN 0.486 nan 8.210 nan 0.000 0.562 208 R N 3.575 124.142 120.500 0.111 0.000 2.640 208 R HA 0.019 4.356 4.340 -0.004 0.000 0.270 208 R C 0.869 177.218 176.300 0.083 0.000 1.024 208 R CA 0.289 56.442 56.100 0.089 0.000 1.085 208 R CB -0.174 30.182 30.300 0.094 0.000 0.963 208 R HN 0.789 nan 8.270 nan 0.000 0.426 209 T N -2.146 112.447 114.554 0.065 0.000 3.035 209 T HA -0.117 4.231 4.350 -0.004 0.000 0.268 209 T C 0.888 175.617 174.700 0.048 0.000 1.109 209 T CA 0.870 63.006 62.100 0.059 0.000 1.119 209 T CB -0.190 68.707 68.868 0.048 0.000 0.900 209 T HN 0.809 nan 8.240 nan 0.000 0.503 210 D N 0.408 120.833 120.400 0.043 0.000 2.358 210 D HA 0.093 4.730 4.640 -0.004 0.000 0.224 210 D C 1.540 177.849 176.300 0.014 0.000 1.123 210 D CA -0.444 53.572 54.000 0.027 0.000 0.833 210 D CB -0.266 40.549 40.800 0.026 0.000 0.946 210 D HN 0.366 nan 8.370 nan 0.000 0.505 211 I N 1.691 122.276 120.570 0.024 0.000 2.208 211 I HA -0.230 3.937 4.170 -0.004 0.000 0.245 211 I C 2.256 178.318 176.117 -0.092 0.000 1.097 211 I CA 1.358 62.648 61.300 -0.018 0.000 1.363 211 I CB -0.391 37.630 38.000 0.035 0.000 1.051 211 I HN 0.098 nan 8.210 nan 0.000 0.413 212 A N 0.256 123.057 122.820 -0.032 0.000 1.865 212 A HA -0.141 4.176 4.320 -0.004 0.000 0.217 212 A C 2.481 180.022 177.584 -0.073 0.000 1.191 212 A CA 1.899 53.921 52.037 -0.024 0.000 0.623 212 A CB -1.831 17.186 19.000 0.029 0.000 0.826 212 A HN 0.511 nan 8.150 nan 0.000 0.444 213 G N -0.673 108.091 108.800 -0.060 0.000 2.442 213 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.219 213 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.219 213 G C 1.659 176.490 174.900 -0.115 0.000 1.141 213 G CA 0.912 45.972 45.100 -0.068 0.000 0.763 213 G HN 0.442 nan 8.290 nan 0.000 0.554 214 R N 0.130 120.538 120.500 -0.153 0.000 2.092 214 R HA 0.119 4.456 4.340 -0.004 0.000 0.231 214 R C 2.618 178.642 176.300 -0.459 0.000 1.119 214 R CA 0.474 56.437 56.100 -0.229 0.000 0.970 214 R CB -0.941 29.258 30.300 -0.168 0.000 0.864 214 R HN 0.405 nan 8.270 nan 0.000 0.440 215 L N 0.594 121.494 121.223 -0.538 0.000 2.093 215 L HA -0.113 4.224 4.340 -0.004 0.000 0.208 215 L C 2.091 178.757 176.870 -0.340 0.000 1.085 215 L CA 1.272 55.739 54.840 -0.622 0.000 0.755 215 L CB -0.379 41.344 42.059 -0.560 0.000 0.904 215 L HN 0.170 nan 8.230 nan 0.000 0.435 216 E N 0.183 120.261 120.200 -0.204 0.000 2.150 216 E HA -0.204 4.143 4.350 -0.004 0.000 0.193 216 E C 1.971 178.495 176.600 -0.126 0.000 0.985 216 E CA 0.774 57.096 56.400 -0.129 0.000 0.814 216 E CB 0.045 29.692 29.700 -0.088 0.000 0.752 216 E HN 0.453 nan 8.360 nan 0.000 0.466 217 E N 0.174 120.291 120.200 -0.139 0.000 2.265 217 E HA -0.135 4.212 4.350 -0.004 0.000 0.196 217 E C 1.317 177.848 176.600 -0.113 0.000 0.996 217 E CA 0.640 56.977 56.400 -0.105 0.000 0.832 217 E CB 0.111 29.759 29.700 -0.086 0.000 0.756 217 E HN 0.259 nan 8.360 nan 0.000 0.491 218 L N -0.838 120.282 121.223 -0.172 0.000 2.667 218 L HA 0.232 4.569 4.340 -0.004 0.000 0.232 218 L C 1.158 177.943 176.870 -0.141 0.000 1.138 218 L CA 0.130 54.868 54.840 -0.170 0.000 0.921 218 L CB 0.491 42.390 42.059 -0.265 0.000 1.180 218 L HN 0.224 nan 8.230 nan 0.000 0.487 219 G N 1.064 109.793 108.800 -0.118 0.000 2.143 219 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.248 219 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.248 219 G C 0.238 175.095 174.900 -0.070 0.000 0.991 219 G CA -0.135 44.918 45.100 -0.078 0.000 0.689 219 G HN 0.331 nan 8.290 nan 0.000 0.522 220 I N 2.884 123.383 120.570 -0.120 0.000 2.241 220 I HA 0.333 4.500 4.170 -0.004 0.000 0.294 220 I C 0.924 177.103 176.117 0.104 0.000 1.145 220 I CA 0.415 61.678 61.300 -0.061 0.000 1.261 220 I CB 0.189 38.010 38.000 -0.298 0.000 1.475 220 I HN 0.279 nan 8.210 nan 0.000 0.533 221 T N 1.956 116.557 114.554 0.078 0.000 2.908 221 T HA 0.428 4.776 4.350 -0.004 0.000 0.290 221 T C -1.915 172.611 174.700 -0.289 0.000 1.034 221 T CA -2.075 59.967 62.100 -0.097 0.000 1.010 221 T CB 2.121 70.923 68.868 -0.110 0.000 1.068 221 T HN 0.117 nan 8.240 nan 0.000 0.481 222 P HA -0.037 nan 4.420 nan 0.000 0.226 222 P C 0.825 177.964 177.300 -0.268 0.000 1.153 222 P CA 0.817 63.440 63.100 -0.795 0.000 0.777 222 P CB 0.035 31.198 31.700 -0.894 0.000 0.794 223 D N -0.691 119.600 120.400 -0.181 0.000 2.349 223 D HA -0.025 4.612 4.640 -0.004 0.000 0.224 223 D C 0.326 176.606 176.300 -0.034 0.000 1.029 223 D CA 0.354 54.303 54.000 -0.086 0.000 0.879 223 D CB 0.112 40.867 40.800 -0.075 0.000 0.906 223 D HN 0.205 nan 8.370 nan 0.000 0.528 224 K N 0.718 121.110 120.400 -0.014 0.000 2.208 224 K HA 0.234 4.552 4.320 -0.004 0.000 0.247 224 K C -0.175 176.475 176.600 0.083 0.000 0.953 224 K CA -0.781 55.527 56.287 0.035 0.000 0.837 224 K CB 2.330 34.856 32.500 0.044 0.000 1.131 224 K HN -0.050 nan 8.250 nan 0.000 0.431 225 E N 2.870 123.124 120.200 0.090 0.000 2.344 225 E HA 0.039 4.386 4.350 -0.004 0.000 0.270 225 E C -0.665 176.023 176.600 0.146 0.000 1.021 225 E CA -0.407 56.068 56.400 0.125 0.000 0.887 225 E CB 0.523 30.304 29.700 0.136 0.000 0.997 225 E HN 0.269 nan 8.360 nan 0.000 0.429 226 I N 5.660 126.334 120.570 0.174 0.000 2.312 226 I HA 0.186 4.353 4.170 -0.004 0.000 0.290 226 I C -0.325 175.895 176.117 0.171 0.000 1.008 226 I CA -0.734 60.677 61.300 0.186 0.000 1.226 226 I CB 1.030 39.156 38.000 0.210 0.000 1.371 226 I HN 0.295 nan 8.210 nan 0.000 0.468 227 V N 5.769 125.787 119.914 0.173 0.000 2.347 227 V HA 0.420 4.537 4.120 -0.004 0.000 0.280 227 V C 0.367 176.567 176.094 0.176 0.000 1.021 227 V CA -0.326 62.074 62.300 0.167 0.000 0.847 227 V CB 1.747 33.658 31.823 0.147 0.000 0.990 227 V HN 0.844 nan 8.190 nan 0.000 0.444 228 T N 4.160 118.784 114.554 0.117 0.000 2.885 228 T HA 0.792 5.140 4.350 -0.004 0.000 0.285 228 T C -0.773 173.927 174.700 -0.001 0.000 1.019 228 T CA -0.301 61.807 62.100 0.012 0.000 1.010 228 T CB 1.063 69.816 68.868 -0.192 0.000 1.022 228 T HN 1.119 nan 8.240 nan 0.000 0.466 232 T N -2.318 112.219 114.554 -0.029 0.000 3.332 232 T HA 0.241 4.588 4.350 -0.004 0.000 0.304 232 T C 0.080 174.743 174.700 -0.061 0.000 0.971 232 T CA 0.426 62.505 62.100 -0.036 0.000 0.954 232 T CB -0.236 68.637 68.868 0.009 0.000 1.175 232 T HN 0.521 nan 8.240 nan 0.000 0.519 233 H N 0.116 119.027 119.070 -0.266 0.000 2.839 233 H HA -0.283 4.270 4.556 -0.005 0.000 0.298 233 H C 0.570 175.683 175.328 -0.358 0.000 1.224 233 H CA 1.113 56.931 56.048 -0.383 0.000 1.144 233 H CB -1.147 28.287 29.762 -0.546 0.000 1.372 233 H HN 0.874 nan 8.280 nan 0.000 0.408 234 H N 0.363 119.092 119.070 -0.568 0.000 2.297 234 H HA 0.093 4.647 4.556 -0.005 0.000 0.317 234 H C 2.150 176.884 175.328 -0.990 0.000 1.062 234 H CA 0.485 55.973 56.048 -0.933 0.000 1.431 234 H CB 0.297 29.364 29.762 -1.157 0.000 1.452 234 H HN 0.405 nan 8.280 nan 0.000 0.565 235 R N 0.707 120.381 120.500 -1.377 0.000 2.105 235 R HA -0.092 4.246 4.340 -0.004 0.000 0.239 235 R C 2.441 178.273 176.300 -0.779 0.000 1.135 235 R CA 1.600 56.737 56.100 -1.604 0.000 0.967 235 R CB -0.156 29.083 30.300 -1.769 0.000 0.861 235 R HN 0.391 nan 8.270 nan 0.000 0.442 236 S N -0.301 115.066 115.700 -0.555 0.000 2.607 236 S HA 0.017 4.484 4.470 -0.004 0.000 0.224 236 S C 1.869 176.287 174.600 -0.303 0.000 0.969 236 S CA 0.473 58.451 58.200 -0.370 0.000 0.927 236 S CB 0.194 63.269 63.200 -0.210 0.000 0.772 236 S HN 0.431 nan 8.310 nan 0.000 0.533 237 G N 2.256 110.762 108.800 -0.490 0.000 2.418 237 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.217 237 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.217 237 G C 1.256 176.049 174.900 -0.178 0.000 1.158 237 G CA 0.924 45.781 45.100 -0.404 0.000 0.771 237 G HN 0.498 nan 8.290 nan 0.000 0.545 238 L N 1.713 122.824 121.223 -0.186 0.000 2.017 238 L HA -0.041 4.296 4.340 -0.004 0.000 0.208 238 L C 3.097 179.866 176.870 -0.169 0.000 1.073 238 L CA 2.944 57.719 54.840 -0.109 0.000 0.745 238 L CB -1.098 41.002 42.059 0.068 0.000 0.894 238 L HN 0.359 nan 8.230 nan 0.000 0.432 239 T N -3.423 110.918 114.554 -0.355 0.000 2.821 239 T HA -0.261 4.086 4.350 -0.004 0.000 0.267 239 T C 1.941 176.306 174.700 -0.559 0.000 1.046 239 T CA 1.365 62.965 62.100 -0.832 0.000 1.139 239 T CB -1.154 66.632 68.868 -1.803 0.000 0.871 239 T HN 0.473 nan 8.240 nan 0.000 0.454 240 Y N 2.063 122.124 120.300 -0.398 0.000 2.114 240 Y HA -0.107 4.440 4.550 -0.004 0.000 0.282 240 Y C 2.243 178.091 175.900 -0.087 0.000 1.165 240 Y CA 1.596 59.595 58.100 -0.168 0.000 1.148 240 Y CB -0.614 37.819 38.460 -0.044 0.000 0.972 240 Y HN 0.227 nan 8.280 nan 0.000 0.504 241 L N 0.538 121.825 121.223 0.107 0.000 2.017 241 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 241 L C 2.186 179.048 176.870 -0.013 0.000 1.073 241 L CA 1.837 56.709 54.840 0.053 0.000 0.745 241 L CB -1.006 41.034 42.059 -0.032 0.000 0.894 241 L HN 0.409 nan 8.230 nan 0.000 0.432 242 I N -0.160 120.392 120.570 -0.030 0.000 2.163 242 I HA -0.332 3.836 4.170 -0.004 0.000 0.243 242 I C 2.630 178.729 176.117 -0.031 0.000 1.085 242 I CA 1.353 62.672 61.300 0.032 0.000 1.347 242 I CB -0.701 37.384 38.000 0.141 0.000 1.044 242 I HN 0.408 nan 8.210 nan 0.000 0.408 243 A N 0.878 123.626 122.820 -0.119 0.000 1.908 243 A HA -0.217 4.100 4.320 -0.004 0.000 0.218 243 A C 2.321 179.803 177.584 -0.169 0.000 1.181 243 A CA 1.597 53.410 52.037 -0.374 0.000 0.627 243 A CB -0.424 18.349 19.000 -0.378 0.000 0.818 243 A HN 0.312 nan 8.150 nan 0.000 0.445 244 K N -0.199 120.121 120.400 -0.134 0.000 2.026 244 K HA -0.080 4.237 4.320 -0.004 0.000 0.208 244 K C 2.282 178.923 176.600 0.068 0.000 1.048 244 K CA 1.271 57.537 56.287 -0.034 0.000 0.929 244 K CB -0.583 31.896 32.500 -0.036 0.000 0.713 244 K HN 0.438 nan 8.250 nan 0.000 0.439 245 A N 1.686 124.555 122.820 0.081 0.000 1.972 245 A HA -0.085 4.232 4.320 -0.004 0.000 0.219 245 A C 2.129 179.793 177.584 0.133 0.000 1.169 245 A CA 1.108 53.223 52.037 0.131 0.000 0.635 245 A CB -0.560 18.532 19.000 0.154 0.000 0.810 245 A HN 0.183 nan 8.150 nan 0.000 0.446 246 L N -1.331 119.974 121.223 0.137 0.000 2.552 246 L HA 0.152 4.490 4.340 -0.004 0.000 0.227 246 L C 1.612 178.629 176.870 0.245 0.000 1.146 246 L CA 0.554 55.516 54.840 0.203 0.000 0.858 246 L CB -0.230 41.992 42.059 0.272 0.000 0.969 246 L HN 0.596 nan 8.230 nan 0.000 0.451 247 G N -1.496 107.433 108.800 0.214 0.000 2.132 247 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.234 247 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.234 247 G C -0.118 174.899 174.900 0.194 0.000 0.989 247 G CA -0.611 44.585 45.100 0.159 0.000 0.676 247 G HN 0.148 nan 8.290 nan 0.000 0.522 248 Y N 0.666 120.971 120.300 0.008 0.000 2.544 248 Y HA 0.284 4.831 4.550 -0.005 0.000 0.330 248 Y C -0.125 175.773 175.900 -0.003 0.000 1.136 248 Y CA -1.050 57.052 58.100 0.003 0.000 1.417 248 Y CB 0.770 39.236 38.460 0.009 0.000 1.229 248 Y HN 0.078 nan 8.280 nan 0.000 0.532 249 P HA -0.036 nan 4.420 nan 0.000 0.227 249 P C -0.284 177.059 177.300 0.070 0.000 1.161 249 P CA 0.932 64.070 63.100 0.064 0.000 0.788 249 P CB 0.658 32.374 31.700 0.027 0.000 0.822 250 R N 0.235 120.793 120.500 0.098 0.000 2.407 250 R HA 0.527 4.864 4.340 -0.004 0.000 0.298 250 R C -1.333 175.034 176.300 0.112 0.000 1.166 250 R CA -0.396 55.760 56.100 0.094 0.000 1.006 250 R CB 2.099 32.454 30.300 0.092 0.000 1.145 250 R HN -0.137 nan 8.270 nan 0.000 0.538 251 V N 3.060 123.017 119.914 0.072 0.000 2.623 251 V HA 0.438 4.555 4.120 -0.004 0.000 0.304 251 V C -0.472 175.687 176.094 0.108 0.000 1.054 251 V CA -0.912 61.406 62.300 0.030 0.000 0.882 251 V CB 2.414 34.132 31.823 -0.175 0.000 1.002 251 V HN 0.584 nan 8.190 nan 0.000 0.424 252 K N 2.087 122.596 120.400 0.182 0.000 2.426 252 K HA 0.733 5.050 4.320 -0.004 0.000 0.251 252 K C -0.088 176.668 176.600 0.260 0.000 0.941 252 K CA -0.700 55.753 56.287 0.276 0.000 0.808 252 K CB 2.692 35.301 32.500 0.181 0.000 1.265 252 K HN 0.879 nan 8.250 nan 0.000 0.432 253 G N 1.371 110.249 108.800 0.130 0.000 2.335 253 G HA2 0.154 4.111 3.960 -0.004 0.000 0.314 253 G HA3 0.154 4.111 3.960 -0.004 0.000 0.314 253 G C -1.214 173.413 174.900 -0.455 0.000 1.129 253 G CA -0.157 44.644 45.100 -0.499 0.000 0.912 253 G HN 0.542 nan 8.290 nan 0.000 0.443 254 Y N 4.102 124.142 120.300 -0.434 0.000 2.594 254 Y HA 0.409 4.956 4.550 -0.006 0.000 0.344 254 Y C 1.246 176.929 175.900 -0.361 0.000 1.185 254 Y CA -1.473 56.478 58.100 -0.247 0.000 1.565 254 Y CB 0.334 38.736 38.460 -0.096 0.000 1.415 254 Y HN 0.566 nan 8.280 nan 0.000 0.488 255 A N 4.130 126.661 122.820 -0.481 0.000 1.940 255 A HA -0.139 4.178 4.320 -0.004 0.000 0.219 255 A C 2.406 179.728 177.584 -0.435 0.000 1.176 255 A CA 1.774 53.505 52.037 -0.510 0.000 0.631 255 A CB -1.244 17.633 19.000 -0.205 0.000 0.814 255 A HN 0.871 nan 8.150 nan 0.000 0.446 256 G N -1.223 107.263 108.800 -0.522 0.000 2.440 256 G HA2 0.070 4.027 3.960 -0.004 0.000 0.218 256 G HA3 0.070 4.027 3.960 -0.004 0.000 0.218 256 G C 0.891 175.404 174.900 -0.645 0.000 1.154 256 G CA 1.276 46.103 45.100 -0.456 0.000 0.767 256 G HN 0.799 nan 8.290 nan 0.000 0.552 257 S N -2.667 112.178 115.700 -1.426 0.000 3.307 257 S HA -0.211 4.256 4.470 -0.004 0.000 0.634 257 S C 0.855 175.372 174.600 -0.138 0.000 2.711 257 S CA 0.653 58.445 58.200 -0.680 0.000 2.940 257 S CB -1.425 61.641 63.200 -0.224 0.000 0.331 257 S HN 0.510 nan 8.310 nan 0.000 1.766 258 W N 1.661 122.934 121.300 -0.045 0.000 2.425 258 W HA -0.019 4.639 4.660 -0.003 0.000 0.277 258 W C 2.105 178.678 176.519 0.090 0.000 1.231 258 W CA 1.279 58.679 57.345 0.092 0.000 1.248 258 W CB -0.958 28.582 29.460 0.133 0.000 1.117 258 W HN 0.854 nan 8.180 nan 0.000 0.568 259 G N 0.415 109.288 108.800 0.121 0.000 2.450 259 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.220 259 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.220 259 G C 1.353 176.233 174.900 -0.034 0.000 1.130 259 G CA 1.317 46.440 45.100 0.038 0.000 0.760 259 G HN 0.436 nan 8.290 nan 0.000 0.557 260 E N -1.133 119.042 120.200 -0.041 0.000 2.045 260 E HA -0.041 4.306 4.350 -0.004 0.000 0.190 260 E C 2.070 178.650 176.600 -0.034 0.000 0.968 260 E CA -0.082 56.313 56.400 -0.007 0.000 0.813 260 E CB -0.379 29.346 29.700 0.042 0.000 0.780 260 E HN 0.437 nan 8.360 nan 0.000 0.455 261 W N 1.489 122.646 121.300 -0.239 0.000 2.363 261 W HA -0.057 4.600 4.660 -0.004 0.000 0.296 261 W C 1.750 177.784 176.519 -0.808 0.000 1.212 261 W CA 1.907 59.011 57.345 -0.401 0.000 1.260 261 W CB -0.263 28.996 29.460 -0.336 0.000 1.131 261 W HN 0.240 nan 8.180 nan 0.000 0.530 262 G N -0.248 107.926 108.800 -1.042 0.000 2.650 262 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.214 262 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.214 262 G C 1.200 175.862 174.900 -0.397 0.000 1.136 262 G CA 0.540 44.989 45.100 -1.085 0.000 0.789 262 G HN 0.187 nan 8.290 nan 0.000 0.536 263 N N -1.030 117.498 118.700 -0.286 0.000 2.257 263 N HA 0.044 4.781 4.740 -0.004 0.000 0.200 263 N C -0.150 175.267 175.510 -0.155 0.000 1.163 263 N CA -0.258 52.696 53.050 -0.160 0.000 0.891 263 N CB 0.327 38.754 38.487 -0.100 0.000 1.067 263 N HN 0.290 nan 8.380 nan 0.000 0.497 264 H N 2.183 121.092 119.070 -0.269 0.000 2.582 264 H HA 0.138 4.691 4.556 -0.006 0.000 0.345 264 H C -1.594 173.575 175.328 -0.264 0.000 1.104 264 H CA -1.035 54.862 56.048 -0.251 0.000 1.390 264 H CB 2.071 31.654 29.762 -0.298 0.000 1.461 264 H HN -0.108 nan 8.280 nan 0.000 0.551 265 P HA -0.068 nan 4.420 nan 0.000 0.221 265 P C 0.475 177.699 177.300 -0.126 0.000 1.150 265 P CA 0.930 63.877 63.100 -0.254 0.000 0.800 265 P CB 0.467 31.993 31.700 -0.290 0.000 0.787 266 D N -1.501 118.929 120.400 0.050 0.000 2.348 266 D HA -0.012 4.625 4.640 -0.004 0.000 0.211 266 D C 0.473 176.622 176.300 -0.252 0.000 0.998 266 D CA 0.772 54.738 54.000 -0.057 0.000 0.873 266 D CB -0.490 40.298 40.800 -0.020 0.000 0.925 266 D HN 0.233 nan 8.370 nan 0.000 0.524 267 T N 0.690 114.982 114.554 -0.437 0.000 2.749 267 T HA 0.411 4.758 4.350 -0.004 0.000 0.295 267 T C -2.558 171.892 174.700 -0.416 0.000 0.936 267 T CA -1.813 59.775 62.100 -0.854 0.000 1.060 267 T CB 1.848 69.593 68.868 -1.871 0.000 0.904 267 T HN -0.147 nan 8.240 nan 0.000 0.500 268 P HA 0.366 nan 4.420 nan 0.000 0.275 268 P C -0.807 176.667 177.300 0.291 0.000 1.227 268 P CA -0.476 62.670 63.100 0.077 0.000 0.781 268 P CB 0.957 32.726 31.700 0.115 0.000 0.906 269 V N 2.516 122.551 119.914 0.201 0.000 2.680 269 V HA 0.428 4.545 4.120 -0.004 0.000 0.309 269 V C 0.109 176.243 176.094 0.065 0.000 1.052 269 V CA -0.578 61.880 62.300 0.263 0.000 0.908 269 V CB 2.005 34.002 31.823 0.290 0.000 1.001 269 V HN 0.620 nan 8.190 nan 0.000 0.431 270 E N 3.501 123.629 120.200 -0.120 0.000 2.248 270 E HA 0.678 5.025 4.350 -0.004 0.000 0.267 270 E C -1.634 174.582 176.600 -0.640 0.000 0.877 270 E CA -0.575 55.636 56.400 -0.316 0.000 0.759 270 E CB 1.993 31.533 29.700 -0.266 0.000 1.182 270 E HN 0.581 nan 8.360 nan 0.000 0.418 271 L N 0.000 121.041 121.223 -0.304 0.000 2.949 271 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 271 L CA 0.000 54.721 54.840 -0.198 0.000 0.813 271 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502