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 3m81_1_A DATA FIRST_RESID 3 DATA SEQUENCE FFDLPLEELK KYRPERYEEK DFDEFWEETL AESEKFPLDP VFERMESHLK DATA SEQUENCE TVEAYDVTFS GYRGQRIKGW LLVPKLEEEK LPCVVQYIGY NGGRGFPHDW DATA SEQUENCE LFWPSMGYIC FVMDTRGQGS GWLKGDTPDY PEGPVDPQYP GFMTRGILDP DATA SEQUENCE RTYYYRRVFT DAVRAVEAAA SFPQVDQERI VIAGGSQGGG IALAVSALSK DATA SEQUENCE KAKALLCDVP FLCHFRRAVQ LVDTHPYAEI TNFLKTHRDK EEIVFRTLSY DATA SEQUENCE FDGVNFAARA KIPALFSVGL MDNICPPSTV FAAYNYYAGP KEIRIYPYNN DATA SEQUENCE HEGGGSFQAV EQVKFLKKLF EK 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.801 175.800 0.002 0.000 0.967 3 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 3 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 4 F N -1.666 118.363 119.950 0.132 0.000 2.746 4 F HA 0.431 4.959 4.527 0.002 0.000 0.297 4 F C 0.561 176.366 175.800 0.008 0.000 1.113 4 F CA 0.002 58.042 58.000 0.067 0.000 1.367 4 F CB 0.107 39.141 39.000 0.056 0.000 1.111 4 F HN 0.118 nan 8.300 nan 0.000 0.590 5 D N 0.822 120.830 120.400 -0.654 0.000 2.549 5 D HA 0.337 4.978 4.640 0.001 0.000 0.270 5 D C 0.025 176.128 176.300 -0.328 0.000 1.181 5 D CA -0.633 53.066 54.000 -0.502 0.000 1.070 5 D CB 1.353 41.731 40.800 -0.703 0.000 1.154 5 D HN 0.000 nan 8.370 nan 0.000 0.602 6 L N 1.726 122.758 121.223 -0.318 0.000 2.573 6 L HA 0.053 4.394 4.340 0.001 0.000 0.290 6 L C -1.642 175.043 176.870 -0.309 0.000 1.247 6 L CA -1.001 53.662 54.840 -0.294 0.000 0.876 6 L CB -0.218 41.619 42.059 -0.369 0.000 1.123 6 L HN 0.295 nan 8.230 nan 0.000 0.505 7 P HA -0.076 nan 4.420 nan 0.000 0.268 7 P C 0.529 177.658 177.300 -0.285 0.000 1.208 7 P CA -0.370 62.607 63.100 -0.206 0.000 0.777 7 P CB 0.659 32.295 31.700 -0.106 0.000 0.875 8 L N 2.614 123.663 121.223 -0.291 0.000 2.042 8 L HA -0.229 4.112 4.340 0.001 0.000 0.210 8 L C 2.659 179.343 176.870 -0.311 0.000 1.076 8 L CA 2.825 57.455 54.840 -0.350 0.000 0.749 8 L CB -1.813 40.088 42.059 -0.263 0.000 0.893 8 L HN 0.529 nan 8.230 nan 0.000 0.432 9 E N -0.409 119.674 120.200 -0.196 0.000 2.118 9 E HA -0.280 4.071 4.350 0.001 0.000 0.195 9 E C 1.995 178.495 176.600 -0.168 0.000 0.992 9 E CA 1.737 58.047 56.400 -0.151 0.000 0.804 9 E CB -0.834 28.810 29.700 -0.093 0.000 0.741 9 E HN 0.786 nan 8.360 nan 0.000 0.458 10 E N -0.212 119.878 120.200 -0.184 0.000 2.107 10 E HA 0.044 4.395 4.350 0.001 0.000 0.191 10 E C 2.348 178.813 176.600 -0.225 0.000 0.982 10 E CA 0.713 57.012 56.400 -0.169 0.000 0.809 10 E CB -0.132 29.472 29.700 -0.160 0.000 0.756 10 E HN 0.477 nan 8.360 nan 0.000 0.459 11 L N 1.115 122.102 121.223 -0.393 0.000 2.043 11 L HA -0.245 4.096 4.340 0.001 0.000 0.212 11 L C 2.290 178.804 176.870 -0.594 0.000 1.075 11 L CA 1.394 55.871 54.840 -0.604 0.000 0.752 11 L CB -0.341 41.071 42.059 -1.079 0.000 0.891 11 L HN 0.043 nan 8.230 nan 0.000 0.432 12 K N -0.075 120.012 120.400 -0.521 0.000 2.360 12 K HA -0.145 4.176 4.320 0.001 0.000 0.201 12 K C 1.541 178.099 176.600 -0.070 0.000 1.046 12 K CA 1.027 57.171 56.287 -0.238 0.000 0.945 12 K CB 0.077 32.489 32.500 -0.147 0.000 0.750 12 K HN 0.322 nan 8.250 nan 0.000 0.464 13 K N -0.629 119.727 120.400 -0.074 0.000 2.374 13 K HA 0.033 4.354 4.320 0.001 0.000 0.202 13 K C -0.425 176.183 176.600 0.012 0.000 1.040 13 K CA -0.324 55.942 56.287 -0.034 0.000 1.085 13 K CB 0.443 32.919 32.500 -0.040 0.000 0.873 13 K HN -0.010 nan 8.250 nan 0.000 0.539 14 Y N 3.097 123.334 120.300 -0.105 0.000 2.650 14 Y HA 0.002 4.553 4.550 0.001 0.000 0.342 14 Y C -0.422 175.431 175.900 -0.078 0.000 1.110 14 Y CA -0.168 57.894 58.100 -0.064 0.000 1.438 14 Y CB 0.203 38.645 38.460 -0.030 0.000 1.181 14 Y HN -0.107 nan 8.280 nan 0.000 0.526 15 R N 7.483 127.780 120.500 -0.339 0.000 2.639 15 R HA 0.255 4.596 4.340 0.001 0.000 0.273 15 R C -2.637 173.469 176.300 -0.324 0.000 1.732 15 R CA -1.687 54.117 56.100 -0.493 0.000 1.586 15 R CB 0.543 30.515 30.300 -0.547 0.000 1.263 15 R HN 0.507 nan 8.270 nan 0.000 0.615 16 P HA -0.057 nan 4.420 nan 0.000 0.270 16 P C -0.338 176.929 177.300 -0.056 0.000 1.223 16 P CA -0.156 62.781 63.100 -0.271 0.000 0.785 16 P CB 0.901 32.374 31.700 -0.378 0.000 0.923 17 E N 1.839 122.019 120.200 -0.033 0.000 2.417 17 E HA -0.007 4.344 4.350 0.001 0.000 0.261 17 E C -0.121 176.424 176.600 -0.091 0.000 1.000 17 E CA -0.135 56.250 56.400 -0.024 0.000 0.919 17 E CB 0.386 30.078 29.700 -0.013 0.000 0.955 17 E HN 0.244 nan 8.360 nan 0.000 0.455 18 R N 3.071 123.467 120.500 -0.172 0.000 2.441 18 R HA 0.128 4.469 4.340 0.001 0.000 0.284 18 R C -0.668 175.562 176.300 -0.116 0.000 1.070 18 R CA -0.454 55.477 56.100 -0.282 0.000 1.047 18 R CB 0.657 30.639 30.300 -0.529 0.000 1.016 18 R HN 0.446 nan 8.270 nan 0.000 0.477 19 Y N 2.973 123.143 120.300 -0.217 0.000 2.328 19 Y HA 0.266 4.817 4.550 0.001 0.000 0.336 19 Y C -0.855 174.920 175.900 -0.209 0.000 0.960 19 Y CA -1.100 56.900 58.100 -0.165 0.000 1.134 19 Y CB 0.937 39.341 38.460 -0.093 0.000 1.166 19 Y HN 0.708 nan 8.280 nan 0.000 0.464 20 E N 3.909 123.718 120.200 -0.652 0.000 2.413 20 E HA 0.387 4.738 4.350 0.001 0.000 0.277 20 E C -1.347 174.936 176.600 -0.528 0.000 0.958 20 E CA -1.113 54.799 56.400 -0.813 0.000 0.779 20 E CB 1.727 31.032 29.700 -0.658 0.000 1.278 20 E HN 0.419 nan 8.360 nan 0.000 0.456 21 E N 1.218 121.094 120.200 -0.540 0.000 2.374 21 E HA 0.101 4.451 4.350 0.001 0.000 0.260 21 E C 0.224 176.772 176.600 -0.087 0.000 1.101 21 E CA -0.199 56.065 56.400 -0.226 0.000 0.907 21 E CB 1.092 30.660 29.700 -0.221 0.000 1.014 21 E HN 0.500 nan 8.360 nan 0.000 0.427 22 K N 0.684 121.087 120.400 0.004 0.000 2.211 22 K HA -0.132 4.189 4.320 0.001 0.000 0.203 22 K C 0.792 177.444 176.600 0.086 0.000 1.050 22 K CA 1.326 57.634 56.287 0.035 0.000 0.945 22 K CB 0.131 32.655 32.500 0.039 0.000 0.732 22 K HN 0.389 nan 8.250 nan 0.000 0.451 23 D N -0.175 120.300 120.400 0.126 0.000 2.370 23 D HA -0.083 4.558 4.640 0.001 0.000 0.230 23 D C 1.157 177.627 176.300 0.282 0.000 1.143 23 D CA -0.265 53.846 54.000 0.184 0.000 0.834 23 D CB -0.413 40.492 40.800 0.175 0.000 0.944 23 D HN 0.061 nan 8.370 nan 0.000 0.504 24 F N 2.076 122.079 119.950 0.088 0.000 2.043 24 F HA -0.266 4.262 4.527 0.001 0.000 0.297 24 F C 1.635 177.618 175.800 0.304 0.000 1.118 24 F CA 1.936 60.012 58.000 0.127 0.000 1.202 24 F CB 0.032 38.976 39.000 -0.094 0.000 0.965 24 F HN -0.122 nan 8.300 nan 0.000 0.482 25 D N -0.059 120.624 120.400 0.471 0.000 2.144 25 D HA -0.159 4.482 4.640 0.001 0.000 0.199 25 D C 2.026 178.478 176.300 0.254 0.000 0.984 25 D CA 1.650 55.879 54.000 0.383 0.000 0.834 25 D CB -0.294 40.680 40.800 0.291 0.000 0.955 25 D HN 0.428 nan 8.370 nan 0.000 0.465 26 E N 0.352 120.669 120.200 0.196 0.000 2.106 26 E HA -0.125 4.226 4.350 0.001 0.000 0.192 26 E C 1.774 178.419 176.600 0.075 0.000 0.984 26 E CA 0.304 56.779 56.400 0.124 0.000 0.806 26 E CB -0.453 29.311 29.700 0.107 0.000 0.750 26 E HN 0.268 nan 8.360 nan 0.000 0.458 27 F N -0.485 119.406 119.950 -0.097 0.000 2.095 27 F HA -0.211 4.317 4.527 0.001 0.000 0.298 27 F C 1.560 177.133 175.800 -0.378 0.000 1.104 27 F CA 1.634 59.445 58.000 -0.315 0.000 1.232 27 F CB -0.318 38.367 39.000 -0.526 0.000 0.987 27 F HN 0.042 nan 8.300 nan 0.000 0.475 28 W N 0.734 122.018 121.300 -0.027 0.000 2.418 28 W HA -0.043 4.618 4.660 0.001 0.000 0.292 28 W C 2.454 178.931 176.519 -0.070 0.000 1.213 28 W CA 1.179 58.476 57.345 -0.080 0.000 1.283 28 W CB -0.537 28.960 29.460 0.062 0.000 1.119 28 W HN 0.002 nan 8.180 nan 0.000 0.542 29 E N 0.481 120.781 120.200 0.167 0.000 2.058 29 E HA -0.253 4.098 4.350 0.001 0.000 0.194 29 E C 1.781 178.389 176.600 0.014 0.000 0.997 29 E CA 1.835 58.293 56.400 0.097 0.000 0.801 29 E CB -0.210 29.542 29.700 0.087 0.000 0.746 29 E HN 0.317 nan 8.360 nan 0.000 0.450 30 E N -0.368 119.794 120.200 -0.063 0.000 2.077 30 E HA -0.145 4.206 4.350 0.001 0.000 0.193 30 E C 2.106 178.614 176.600 -0.153 0.000 0.989 30 E CA 1.575 57.909 56.400 -0.110 0.000 0.800 30 E CB 0.030 29.647 29.700 -0.139 0.000 0.746 30 E HN 0.147 nan 8.360 nan 0.000 0.452 31 T N 1.020 115.411 114.554 -0.272 0.000 2.652 31 T HA -0.146 4.205 4.350 0.001 0.000 0.267 31 T C 1.858 176.546 174.700 -0.021 0.000 1.039 31 T CA 0.993 62.956 62.100 -0.228 0.000 1.153 31 T CB -0.228 68.409 68.868 -0.386 0.000 0.863 31 T HN 0.086 nan 8.240 nan 0.000 0.428 32 L N 0.668 121.932 121.223 0.068 0.000 2.027 32 L HA -0.059 4.282 4.340 0.001 0.000 0.206 32 L C 3.103 180.004 176.870 0.050 0.000 1.074 32 L CA 1.188 56.088 54.840 0.101 0.000 0.745 32 L CB -0.781 41.359 42.059 0.135 0.000 0.898 32 L HN 0.240 nan 8.230 nan 0.000 0.433 33 A N 0.178 123.013 122.820 0.025 0.000 1.883 33 A HA -0.258 4.063 4.320 0.001 0.000 0.217 33 A C 2.163 179.747 177.584 0.000 0.000 1.186 33 A CA 1.946 53.989 52.037 0.010 0.000 0.624 33 A CB -0.558 18.441 19.000 -0.003 0.000 0.822 33 A HN 0.459 nan 8.150 nan 0.000 0.444 34 E N -0.312 119.877 120.200 -0.019 0.000 2.118 34 E HA -0.129 4.222 4.350 0.001 0.000 0.195 34 E C 2.246 178.883 176.600 0.062 0.000 0.992 34 E CA 1.405 57.797 56.400 -0.013 0.000 0.804 34 E CB -0.140 29.524 29.700 -0.059 0.000 0.741 34 E HN 0.584 nan 8.360 nan 0.000 0.458 35 S N 0.552 116.270 115.700 0.031 0.000 2.436 35 S HA -0.089 4.382 4.470 0.001 0.000 0.228 35 S C 1.629 176.332 174.600 0.173 0.000 1.014 35 S CA 0.596 58.844 58.200 0.080 0.000 0.950 35 S CB -0.016 63.174 63.200 -0.017 0.000 0.784 35 S HN 0.225 nan 8.310 nan 0.000 0.504 36 E N 1.186 121.447 120.200 0.102 0.000 2.268 36 E HA -0.037 4.313 4.350 0.001 0.000 0.195 36 E C 1.721 178.353 176.600 0.053 0.000 0.995 36 E CA 0.604 57.052 56.400 0.080 0.000 0.836 36 E CB 0.045 29.772 29.700 0.046 0.000 0.763 36 E HN 0.389 nan 8.360 nan 0.000 0.491 37 K N -0.049 120.360 120.400 0.015 0.000 2.360 37 K HA -0.069 4.251 4.320 0.001 0.000 0.201 37 K C -0.103 176.353 176.600 -0.239 0.000 1.046 37 K CA 0.486 56.689 56.287 -0.140 0.000 0.945 37 K CB 0.022 32.366 32.500 -0.260 0.000 0.750 37 K HN 0.040 nan 8.250 nan 0.000 0.464 38 F N 1.515 121.435 119.950 -0.050 0.000 2.394 38 F HA 0.236 4.764 4.527 0.002 0.000 0.340 38 F C -1.972 173.815 175.800 -0.021 0.000 1.105 38 F CA -3.228 54.744 58.000 -0.046 0.000 1.124 38 F CB 0.409 39.369 39.000 -0.067 0.000 1.145 38 F HN -0.188 nan 8.300 nan 0.000 0.505 39 P HA 0.021 nan 4.420 nan 0.000 0.271 39 P C 0.668 178.040 177.300 0.121 0.000 1.216 39 P CA -0.241 62.919 63.100 0.099 0.000 0.771 39 P CB 0.807 32.547 31.700 0.066 0.000 0.864 40 L N 2.763 124.052 121.223 0.110 0.000 2.083 40 L HA -0.132 4.209 4.340 0.001 0.000 0.209 40 L C 0.506 177.455 176.870 0.131 0.000 1.083 40 L CA 1.644 56.564 54.840 0.133 0.000 0.752 40 L CB -1.257 40.869 42.059 0.112 0.000 0.899 40 L HN 0.484 nan 8.230 nan 0.000 0.433 41 D N -0.354 120.105 120.400 0.100 0.000 2.740 41 D HA -0.143 4.498 4.640 0.001 0.000 0.231 41 D C -2.147 174.205 176.300 0.086 0.000 1.194 41 D CA 0.529 54.579 54.000 0.083 0.000 0.673 41 D CB -0.505 40.333 40.800 0.063 0.000 0.995 41 D HN 0.328 nan 8.370 nan 0.000 0.411 42 P HA 0.179 nan 4.420 nan 0.000 0.276 42 P C -0.519 176.774 177.300 -0.012 0.000 1.230 42 P CA -0.362 62.767 63.100 0.050 0.000 0.776 42 P CB 1.380 33.153 31.700 0.122 0.000 0.888 43 V N 4.450 124.259 119.914 -0.175 0.000 2.577 43 V HA 0.411 4.532 4.120 0.001 0.000 0.303 43 V C -0.449 175.496 176.094 -0.248 0.000 1.042 43 V CA -0.379 61.873 62.300 -0.081 0.000 0.872 43 V CB 1.310 33.129 31.823 -0.007 0.000 0.998 43 V HN 0.340 nan 8.190 nan 0.000 0.423 44 F N 2.265 122.320 119.950 0.174 0.000 2.449 44 F HA 0.583 5.110 4.527 0.001 0.000 0.342 44 F C 0.420 176.422 175.800 0.336 0.000 1.127 44 F CA -0.472 57.662 58.000 0.224 0.000 0.975 44 F CB 1.771 40.874 39.000 0.172 0.000 1.146 44 F HN 0.432 nan 8.300 nan 0.000 0.444 45 E N 2.317 122.812 120.200 0.492 0.000 2.182 45 E HA 0.348 4.699 4.350 0.001 0.000 0.258 45 E C -0.725 176.055 176.600 0.300 0.000 0.879 45 E CA -1.223 55.389 56.400 0.353 0.000 0.754 45 E CB 1.839 31.664 29.700 0.208 0.000 1.162 45 E HN 0.332 nan 8.360 nan 0.000 0.419 46 R N 3.212 123.811 120.500 0.165 0.000 2.489 46 R HA 0.180 4.521 4.340 0.001 0.000 0.287 46 R C -0.785 175.467 176.300 -0.081 0.000 1.053 46 R CA 0.295 56.261 56.100 -0.223 0.000 1.036 46 R CB 0.172 30.312 30.300 -0.267 0.000 0.966 46 R HN 0.463 nan 8.270 nan 0.000 0.432 47 M N 1.068 120.600 119.600 -0.113 0.000 2.528 47 M HA 0.450 4.931 4.480 0.001 0.000 0.321 47 M C -0.315 175.938 176.300 -0.078 0.000 1.153 47 M CA -0.774 54.505 55.300 -0.036 0.000 0.951 47 M CB 1.689 34.314 32.600 0.042 0.000 1.705 47 M HN 0.490 nan 8.290 nan 0.000 0.451 48 E N 1.203 121.369 120.200 -0.058 0.000 2.417 48 E HA 0.300 4.651 4.350 0.001 0.000 0.261 48 E C -1.061 175.470 176.600 -0.115 0.000 1.000 48 E CA 0.080 56.426 56.400 -0.091 0.000 0.919 48 E CB 0.640 30.292 29.700 -0.080 0.000 0.955 48 E HN 0.689 nan 8.360 nan 0.000 0.455 49 S N 2.792 118.399 115.700 -0.154 0.000 2.556 49 S HA 0.210 4.681 4.470 0.001 0.000 0.271 49 S C 0.013 174.492 174.600 -0.200 0.000 1.135 49 S CA -0.747 57.368 58.200 -0.143 0.000 0.858 49 S CB 1.037 64.182 63.200 -0.091 0.000 1.114 49 S HN 0.678 nan 8.310 nan 0.000 0.468 50 H N 2.090 121.119 119.070 -0.069 0.000 2.551 50 H HA 0.224 4.781 4.556 0.001 0.000 0.266 50 H C 0.227 175.519 175.328 -0.061 0.000 0.977 50 H CA 0.348 56.355 56.048 -0.068 0.000 1.163 50 H CB 0.054 29.763 29.762 -0.088 0.000 1.381 50 H HN 0.327 nan 8.280 nan 0.000 0.581 51 L N 1.700 122.946 121.223 0.038 0.000 2.499 51 L HA -0.063 4.278 4.340 0.001 0.000 0.273 51 L C 1.286 178.156 176.870 0.001 0.000 1.195 51 L CA 0.210 55.059 54.840 0.015 0.000 0.882 51 L CB 0.691 42.755 42.059 0.007 0.000 1.133 51 L HN -0.016 nan 8.230 nan 0.000 0.483 52 K N 0.786 121.189 120.400 0.006 0.000 2.365 52 K HA 0.066 4.387 4.320 0.001 0.000 0.195 52 K C 1.638 178.242 176.600 0.007 0.000 1.079 52 K CA 0.862 57.150 56.287 0.002 0.000 0.979 52 K CB 0.389 32.890 32.500 0.002 0.000 0.929 52 K HN 0.751 nan 8.250 nan 0.000 0.523 53 T N -1.750 112.812 114.554 0.013 0.000 3.086 53 T HA 0.252 4.603 4.350 0.001 0.000 0.250 53 T C 0.543 175.263 174.700 0.033 0.000 1.074 53 T CA -0.228 61.884 62.100 0.019 0.000 0.988 53 T CB 0.203 69.081 68.868 0.017 0.000 0.988 53 T HN -0.231 nan 8.240 nan 0.000 0.530 54 V N 1.047 120.981 119.914 0.034 0.000 2.888 54 V HA 0.416 4.537 4.120 0.001 0.000 0.309 54 V C -1.059 175.056 176.094 0.034 0.000 1.114 54 V CA -1.153 61.178 62.300 0.052 0.000 0.940 54 V CB 2.497 34.359 31.823 0.064 0.000 1.021 54 V HN 0.324 nan 8.190 nan 0.000 0.426 55 E N 2.499 122.733 120.200 0.058 0.000 2.174 55 E HA 0.683 5.034 4.350 0.001 0.000 0.282 55 E C -0.344 176.263 176.600 0.012 0.000 0.992 55 E CA -0.363 56.042 56.400 0.009 0.000 0.803 55 E CB 1.833 31.580 29.700 0.078 0.000 1.090 55 E HN 0.827 nan 8.360 nan 0.000 0.396 56 A N 3.743 126.493 122.820 -0.117 0.000 2.318 56 A HA 0.554 4.875 4.320 0.001 0.000 0.324 56 A C -1.479 176.024 177.584 -0.135 0.000 1.170 56 A CA -0.510 51.500 52.037 -0.045 0.000 0.810 56 A CB 0.360 19.299 19.000 -0.101 0.000 1.198 56 A HN 0.545 nan 8.150 nan 0.000 0.484 57 Y N 0.735 121.114 120.300 0.131 0.000 2.393 57 Y HA 0.379 4.931 4.550 0.002 0.000 0.341 57 Y C 0.114 176.217 175.900 0.339 0.000 0.988 57 Y CA -0.967 57.261 58.100 0.214 0.000 1.078 57 Y CB 1.627 40.230 38.460 0.237 0.000 1.203 57 Y HN 0.724 nan 8.280 nan 0.000 0.453 58 D N 2.236 122.919 120.400 0.472 0.000 2.343 58 D HA 0.284 4.925 4.640 0.001 0.000 0.255 58 D C -0.897 175.478 176.300 0.126 0.000 1.187 58 D CA 0.256 54.470 54.000 0.355 0.000 0.875 58 D CB 0.898 41.866 40.800 0.280 0.000 1.136 58 D HN 0.253 nan 8.370 nan 0.000 0.469 59 V N 3.620 123.480 119.914 -0.091 0.000 2.630 59 V HA 0.591 4.712 4.120 0.001 0.000 0.305 59 V C 0.252 176.221 176.094 -0.208 0.000 1.046 59 V CA -0.538 61.610 62.300 -0.253 0.000 0.934 59 V CB 2.076 33.620 31.823 -0.465 0.000 1.003 59 V HN 0.698 nan 8.190 nan 0.000 0.451 60 T N 4.793 119.248 114.554 -0.165 0.000 2.971 60 T HA 0.755 5.106 4.350 0.001 0.000 0.304 60 T C -0.896 173.818 174.700 0.024 0.000 1.038 60 T CA -0.374 61.664 62.100 -0.104 0.000 1.007 60 T CB 1.388 70.196 68.868 -0.101 0.000 1.055 60 T HN 0.668 nan 8.240 nan 0.000 0.451 61 F N -0.995 118.902 119.950 -0.088 0.000 2.711 61 F HA 0.828 5.356 4.527 0.001 0.000 0.313 61 F C -0.968 174.816 175.800 -0.027 0.000 1.141 61 F CA -1.178 56.797 58.000 -0.042 0.000 0.941 61 F CB 1.038 40.045 39.000 0.013 0.000 1.349 61 F HN 0.347 nan 8.300 nan 0.000 0.464 62 S N 0.947 116.723 115.700 0.127 0.000 2.438 62 S HA 0.637 5.108 4.470 0.001 0.000 0.293 62 S C 0.310 174.971 174.600 0.100 0.000 1.141 62 S CA -0.085 58.107 58.200 -0.013 0.000 1.080 62 S CB 0.907 64.128 63.200 0.036 0.000 0.978 62 S HN 1.085 nan 8.310 nan 0.000 0.479 63 G N 1.304 110.061 108.800 -0.071 0.000 3.441 63 G HA2 0.261 4.222 3.960 0.001 0.000 0.195 63 G HA3 0.261 4.222 3.960 0.001 0.000 0.195 63 G C -0.544 174.385 174.900 0.048 0.000 1.633 63 G CA -0.450 44.704 45.100 0.090 0.000 0.895 63 G HN 0.614 nan 8.290 nan 0.000 0.654 64 Y N 2.104 122.360 120.300 -0.074 0.000 2.729 64 Y HA 0.205 4.756 4.550 0.001 0.000 0.331 64 Y C 1.279 177.020 175.900 -0.264 0.000 1.208 64 Y CA 0.500 58.537 58.100 -0.105 0.000 1.521 64 Y CB 0.009 38.421 38.460 -0.080 0.000 1.233 64 Y HN 0.509 nan 8.280 nan 0.000 0.539 65 R N 4.026 124.084 120.500 -0.736 0.000 3.416 65 R HA -0.227 4.114 4.340 0.001 0.000 0.263 65 R C 1.040 176.451 176.300 -1.482 0.000 1.053 65 R CA 0.756 56.198 56.100 -1.097 0.000 0.705 65 R CB -2.123 27.596 30.300 -0.967 0.000 1.124 65 R HN 1.325 nan 8.270 nan 0.000 0.444 66 G N -0.318 107.827 108.800 -1.091 0.000 2.168 66 G HA2 -0.383 3.578 3.960 0.001 0.000 0.263 66 G HA3 -0.383 3.578 3.960 0.001 0.000 0.263 66 G C 0.125 174.737 174.900 -0.479 0.000 0.977 66 G CA 0.794 45.452 45.100 -0.736 0.000 0.659 66 G HN 0.531 nan 8.290 nan 0.000 0.533 67 Q N 0.172 119.693 119.800 -0.465 0.000 2.314 67 Q HA 0.446 4.787 4.340 0.001 0.000 0.258 67 Q C 0.418 176.237 176.000 -0.301 0.000 0.954 67 Q CA -0.289 55.254 55.803 -0.434 0.000 0.890 67 Q CB 0.632 29.125 28.738 -0.410 0.000 1.210 67 Q HN 0.181 nan 8.270 nan 0.000 0.410 68 R N 2.594 122.943 120.500 -0.251 0.000 2.216 68 R HA 0.319 4.660 4.340 0.001 0.000 0.332 68 R C -0.437 175.701 176.300 -0.269 0.000 1.056 68 R CA -0.302 55.655 56.100 -0.239 0.000 0.901 68 R CB 0.246 30.454 30.300 -0.153 0.000 1.039 68 R HN 0.517 nan 8.270 nan 0.000 0.456 69 I N 3.256 123.518 120.570 -0.514 0.000 2.412 69 I HA 0.316 4.487 4.170 0.001 0.000 0.296 69 I C 0.686 176.521 176.117 -0.470 0.000 0.987 69 I CA -0.969 59.998 61.300 -0.555 0.000 1.180 69 I CB 1.199 38.640 38.000 -0.931 0.000 1.340 69 I HN 0.137 nan 8.210 nan 0.000 0.455 70 K N 3.344 123.560 120.400 -0.308 0.000 2.090 70 K HA 0.831 5.152 4.320 0.001 0.000 0.249 70 K C 0.283 176.702 176.600 -0.302 0.000 0.995 70 K CA -0.482 55.619 56.287 -0.310 0.000 0.914 70 K CB 1.864 34.150 32.500 -0.356 0.000 1.057 70 K HN 0.935 nan 8.250 nan 0.000 0.462 71 G N -0.328 108.198 108.800 -0.456 0.000 2.488 71 G HA2 0.496 4.457 3.960 0.001 0.000 0.301 71 G HA3 0.496 4.457 3.960 0.001 0.000 0.301 71 G C -2.001 172.475 174.900 -0.707 0.000 1.339 71 G CA -0.923 43.838 45.100 -0.565 0.000 0.803 71 G HN 0.462 nan 8.290 nan 0.000 0.482 72 W N -0.774 120.328 121.300 -0.329 0.000 2.761 72 W HA 0.692 5.353 4.660 0.001 0.000 0.340 72 W C -0.710 175.621 176.519 -0.314 0.000 1.072 72 W CA -0.934 56.279 57.345 -0.220 0.000 1.215 72 W CB 2.472 31.872 29.460 -0.101 0.000 1.420 72 W HN 0.432 nan 8.180 nan 0.000 0.519 73 L N 3.950 125.259 121.223 0.144 0.000 2.325 73 L HA 0.585 4.926 4.340 0.001 0.000 0.281 73 L C -1.105 175.858 176.870 0.154 0.000 1.004 73 L CA -0.586 54.273 54.840 0.030 0.000 0.823 73 L CB 0.803 42.814 42.059 -0.080 0.000 1.236 73 L HN 0.323 nan 8.230 nan 0.000 0.415 74 L N 6.188 127.478 121.223 0.112 0.000 2.325 74 L HA 0.602 4.943 4.340 0.001 0.000 0.281 74 L C -0.957 175.981 176.870 0.112 0.000 1.004 74 L CA -0.903 54.023 54.840 0.143 0.000 0.823 74 L CB 1.810 43.971 42.059 0.169 0.000 1.236 74 L HN 0.265 nan 8.230 nan 0.000 0.415 75 V N 4.585 124.577 119.914 0.130 0.000 2.357 75 V HA 0.369 4.490 4.120 0.001 0.000 0.284 75 V C -2.044 174.122 176.094 0.120 0.000 1.018 75 V CA -1.728 60.640 62.300 0.112 0.000 0.841 75 V CB 1.683 33.596 31.823 0.150 0.000 0.991 75 V HN 0.573 nan 8.190 nan 0.000 0.437 76 P HA 0.191 nan 4.420 nan 0.000 0.275 76 P C -0.639 176.706 177.300 0.076 0.000 1.227 76 P CA -0.476 62.676 63.100 0.087 0.000 0.781 76 P CB 0.823 32.575 31.700 0.086 0.000 0.906 77 K N 3.438 123.874 120.400 0.060 0.000 2.167 77 K HA 0.278 4.599 4.320 0.001 0.000 0.275 77 K C -0.047 176.576 176.600 0.038 0.000 1.103 77 K CA 0.073 56.391 56.287 0.051 0.000 0.963 77 K CB -0.420 32.104 32.500 0.038 0.000 1.243 77 K HN 0.465 nan 8.250 nan 0.000 0.407 78 L N 0.448 121.694 121.223 0.038 0.000 2.350 78 L HA 0.145 4.486 4.340 0.001 0.000 0.260 78 L C 1.582 178.463 176.870 0.019 0.000 1.015 78 L CA -0.694 54.160 54.840 0.024 0.000 0.821 78 L CB 1.970 44.040 42.059 0.019 0.000 1.370 78 L HN 0.264 nan 8.230 nan 0.000 0.416 79 E N -0.491 119.715 120.200 0.010 0.000 2.077 79 E HA -0.115 4.236 4.350 0.001 0.000 0.193 79 E C 0.165 176.766 176.600 0.001 0.000 0.989 79 E CA 0.807 57.211 56.400 0.006 0.000 0.800 79 E CB -0.103 29.598 29.700 0.002 0.000 0.746 79 E HN 0.568 nan 8.360 nan 0.000 0.452 80 E N 0.438 120.636 120.200 -0.005 0.000 2.529 80 E HA -0.058 4.293 4.350 0.001 0.000 0.259 80 E C 1.085 177.678 176.600 -0.013 0.000 0.966 80 E CA 0.170 56.561 56.400 -0.015 0.000 0.937 80 E CB 0.784 30.468 29.700 -0.027 0.000 0.923 80 E HN 0.134 nan 8.360 nan 0.000 0.468 81 E N 2.583 122.771 120.200 -0.020 0.000 2.158 81 E HA -0.048 4.303 4.350 0.001 0.000 0.191 81 E C -0.020 176.563 176.600 -0.029 0.000 0.982 81 E CA 0.986 57.372 56.400 -0.023 0.000 0.823 81 E CB 0.292 29.974 29.700 -0.029 0.000 0.766 81 E HN 0.256 nan 8.360 nan 0.000 0.468 82 K N 0.017 120.395 120.400 -0.038 0.000 2.345 82 K HA 0.525 4.845 4.320 0.001 0.000 0.255 82 K C -0.651 175.913 176.600 -0.061 0.000 0.934 82 K CA -0.343 55.916 56.287 -0.048 0.000 0.801 82 K CB 2.123 34.585 32.500 -0.063 0.000 1.137 82 K HN 0.079 nan 8.250 nan 0.000 0.424 83 L N 3.712 124.902 121.223 -0.055 0.000 2.323 83 L HA 0.547 4.888 4.340 0.001 0.000 0.265 83 L C -2.166 174.626 176.870 -0.129 0.000 1.012 83 L CA -2.149 52.637 54.840 -0.090 0.000 0.820 83 L CB 2.364 44.398 42.059 -0.042 0.000 1.334 83 L HN 0.389 nan 8.230 nan 0.000 0.427 84 P HA 0.133 nan 4.420 nan 0.000 0.276 84 P C -1.293 175.983 177.300 -0.040 0.000 1.261 84 P CA -0.495 62.464 63.100 -0.236 0.000 0.800 84 P CB 1.621 33.037 31.700 -0.473 0.000 1.066 85 C N 1.203 120.547 119.300 0.073 0.000 2.686 85 C HA 0.543 5.004 4.460 0.001 0.000 0.318 85 C C -1.025 173.999 174.990 0.057 0.000 1.160 85 C CA -0.346 58.731 59.018 0.099 0.000 1.396 85 C CB 0.721 28.471 27.740 0.016 0.000 1.924 85 C HN 0.332 nan 8.230 nan 0.000 0.471 86 V N 6.324 126.221 119.914 -0.029 0.000 2.384 86 V HA 0.422 4.543 4.120 0.001 0.000 0.287 86 V C -0.047 175.935 176.094 -0.187 0.000 1.020 86 V CA -0.403 61.738 62.300 -0.266 0.000 0.850 86 V CB 1.600 32.967 31.823 -0.760 0.000 0.987 86 V HN 0.744 nan 8.190 nan 0.000 0.436 87 V N 4.993 124.761 119.914 -0.243 0.000 2.368 87 V HA 0.340 4.461 4.120 0.001 0.000 0.266 87 V C 0.034 175.812 176.094 -0.528 0.000 1.045 87 V CA -0.371 61.728 62.300 -0.334 0.000 0.899 87 V CB 1.208 32.776 31.823 -0.426 0.000 1.006 87 V HN 0.938 nan 8.190 nan 0.000 0.470 88 Q N 4.742 124.277 119.800 -0.442 0.000 2.325 88 Q HA 0.486 4.827 4.340 0.001 0.000 0.262 88 Q C -1.517 174.205 176.000 -0.463 0.000 0.968 88 Q CA -0.271 55.308 55.803 -0.374 0.000 0.877 88 Q CB 1.127 29.758 28.738 -0.178 0.000 1.253 88 Q HN 0.615 nan 8.270 nan 0.000 0.448 89 Y N 2.791 123.108 120.300 0.028 0.000 2.453 89 Y HA 0.565 5.116 4.550 0.001 0.000 0.326 89 Y C 0.024 176.007 175.900 0.138 0.000 1.186 89 Y CA -1.001 57.138 58.100 0.065 0.000 1.200 89 Y CB 1.146 39.652 38.460 0.077 0.000 1.247 89 Y HN 0.490 nan 8.280 nan 0.000 0.482 90 I N 1.148 121.923 120.570 0.341 0.000 2.493 90 I HA 0.495 4.666 4.170 0.001 0.000 0.298 90 I C 0.730 177.102 176.117 0.425 0.000 0.998 90 I CA -0.994 60.536 61.300 0.384 0.000 1.137 90 I CB 1.708 39.883 38.000 0.292 0.000 1.310 90 I HN 0.764 nan 8.210 nan 0.000 0.445 91 G N 2.982 112.111 108.800 0.548 0.000 2.636 91 G HA2 0.051 4.012 3.960 0.001 0.000 0.246 91 G HA3 0.051 4.012 3.960 0.001 0.000 0.246 91 G C -0.754 174.475 174.900 0.548 0.000 1.216 91 G CA -0.109 45.293 45.100 0.504 0.000 0.854 91 G HN 0.527 nan 8.290 nan 0.000 0.572 92 Y N 0.772 121.249 120.300 0.295 0.000 2.811 92 Y HA -0.081 4.470 4.550 0.002 0.000 0.334 92 Y C 1.451 177.558 175.900 0.345 0.000 1.247 92 Y CA 1.459 59.698 58.100 0.232 0.000 1.526 92 Y CB 0.348 38.847 38.460 0.064 0.000 1.284 92 Y HN 0.716 nan 8.280 nan 0.000 0.586 93 N N 1.510 120.081 118.700 -0.215 0.000 2.828 93 N HA -0.170 4.571 4.740 0.001 0.000 0.248 93 N C -0.211 175.211 175.510 -0.146 0.000 1.044 93 N CA 1.141 54.134 53.050 -0.095 0.000 0.851 93 N CB -1.243 37.363 38.487 0.198 0.000 1.136 93 N HN 0.865 nan 8.380 nan 0.000 0.572 94 G N -1.809 106.890 108.800 -0.169 0.000 2.521 94 G HA2 0.788 4.749 3.960 0.001 0.000 0.323 94 G HA3 0.788 4.749 3.960 0.001 0.000 0.323 94 G C 0.335 175.019 174.900 -0.360 0.000 1.211 94 G CA 0.154 44.862 45.100 -0.654 0.000 0.979 94 G HN 0.391 nan 8.290 nan 0.000 0.490 95 G N -1.558 107.025 108.800 -0.363 0.000 2.782 95 G HA2 0.452 4.412 3.960 0.001 0.000 0.304 95 G HA3 0.452 4.412 3.960 0.001 0.000 0.304 95 G C 0.667 175.541 174.900 -0.044 0.000 1.315 95 G CA -0.067 44.924 45.100 -0.182 0.000 0.791 95 G HN 0.749 nan 8.290 nan 0.000 0.519 96 R N -0.604 119.866 120.500 -0.049 0.000 2.235 96 R HA 0.326 4.667 4.340 0.001 0.000 0.213 96 R C 1.534 178.123 176.300 0.482 0.000 1.059 96 R CA 1.200 57.349 56.100 0.081 0.000 0.997 96 R CB -0.612 29.475 30.300 -0.356 0.000 0.884 96 R HN 1.669 nan 8.270 nan 0.000 0.462 97 G N 0.890 109.790 108.800 0.167 0.000 2.611 97 G HA2 -0.351 3.610 3.960 0.001 0.000 0.301 97 G HA3 -0.351 3.610 3.960 0.001 0.000 0.301 97 G C -0.334 174.635 174.900 0.115 0.000 1.233 97 G CA 0.547 45.634 45.100 -0.022 0.000 0.993 97 G HN 0.244 nan 8.290 nan 0.000 0.553 98 F N 1.538 121.572 119.950 0.140 0.000 2.483 98 F HA 0.574 5.102 4.527 0.000 0.000 0.329 98 F C -0.934 174.612 175.800 -0.424 0.000 1.064 98 F CA -1.643 56.255 58.000 -0.171 0.000 0.986 98 F CB 1.522 40.248 39.000 -0.456 0.000 1.218 98 F HN 0.120 nan 8.300 nan 0.000 0.484 99 P HA -0.211 nan 4.420 nan 0.000 0.216 99 P C 1.404 178.654 177.300 -0.083 0.000 1.153 99 P CA 1.887 64.651 63.100 -0.560 0.000 0.858 99 P CB -0.326 31.004 31.700 -0.617 0.000 0.789 100 H N -1.690 117.361 119.070 -0.033 0.000 2.567 100 H HA 0.031 4.588 4.556 0.001 0.000 0.276 100 H C 0.468 175.774 175.328 -0.036 0.000 1.016 100 H CA 0.601 56.640 56.048 -0.015 0.000 1.186 100 H CB -0.669 29.060 29.762 -0.056 0.000 1.351 100 H HN 0.132 nan 8.280 nan 0.000 0.605 101 D N 0.397 120.580 120.400 -0.362 0.000 2.363 101 D HA -0.064 4.577 4.640 0.001 0.000 0.220 101 D C -0.204 175.629 176.300 -0.778 0.000 0.994 101 D CA 0.466 54.110 54.000 -0.593 0.000 0.890 101 D CB -0.147 40.160 40.800 -0.821 0.000 0.906 101 D HN 0.617 nan 8.370 nan 0.000 0.530 102 W N 0.666 122.030 121.300 0.106 0.000 1.340 102 W HA 0.345 5.006 4.660 0.001 0.000 0.301 102 W C 0.962 177.583 176.519 0.170 0.000 0.834 102 W CA -0.388 57.057 57.345 0.166 0.000 2.473 102 W CB -0.286 29.288 29.460 0.190 0.000 1.837 102 W HN -0.214 nan 8.180 nan 0.000 0.528 103 L N 0.205 121.579 121.223 0.252 0.000 2.492 103 L HA -0.006 4.335 4.340 0.001 0.000 0.223 103 L C 2.266 179.231 176.870 0.159 0.000 1.132 103 L CA 0.609 55.562 54.840 0.188 0.000 0.850 103 L CB -0.354 41.773 42.059 0.113 0.000 0.966 103 L HN 0.223 nan 8.230 nan 0.000 0.454 104 F N 0.503 120.470 119.950 0.028 0.000 2.046 104 F HA -0.241 4.287 4.527 0.001 0.000 0.297 104 F C 2.038 177.734 175.800 -0.174 0.000 1.123 104 F CA 1.804 59.706 58.000 -0.163 0.000 1.199 104 F CB -0.363 38.421 39.000 -0.360 0.000 0.972 104 F HN -0.043 nan 8.300 nan 0.000 0.474 105 W N 0.586 122.024 121.300 0.230 0.000 2.381 105 W HA -0.072 4.589 4.660 0.001 0.000 0.301 105 W C -0.445 176.141 176.519 0.112 0.000 1.205 105 W CA 0.960 58.370 57.345 0.108 0.000 1.285 105 W CB -2.033 27.534 29.460 0.179 0.000 1.133 105 W HN 0.073 nan 8.180 nan 0.000 0.521 106 P HA -0.180 nan 4.420 nan 0.000 0.215 106 P C 1.471 178.843 177.300 0.121 0.000 1.153 106 P CA 2.375 65.610 63.100 0.225 0.000 0.853 106 P CB -0.205 31.609 31.700 0.190 0.000 0.788 107 S N -1.155 114.557 115.700 0.019 0.000 2.419 107 S HA -0.050 4.421 4.470 0.001 0.000 0.233 107 S C 1.545 176.093 174.600 -0.085 0.000 1.016 107 S CA 1.032 59.197 58.200 -0.059 0.000 0.974 107 S CB -0.677 62.443 63.200 -0.133 0.000 0.786 107 S HN 0.115 nan 8.310 nan 0.000 0.492 108 M N 0.450 119.989 119.600 -0.101 0.000 2.568 108 M HA 0.227 4.707 4.480 0.001 0.000 0.226 108 M C 1.470 177.929 176.300 0.266 0.000 1.148 108 M CA 0.362 55.675 55.300 0.022 0.000 1.007 108 M CB -0.986 31.560 32.600 -0.091 0.000 1.651 108 M HN 0.461 nan 8.290 nan 0.000 0.488 109 G N 0.544 109.466 108.800 0.202 0.000 2.136 109 G HA2 -0.270 3.691 3.960 0.001 0.000 0.242 109 G HA3 -0.270 3.691 3.960 0.001 0.000 0.242 109 G C -0.500 174.455 174.900 0.092 0.000 0.989 109 G CA -0.232 44.939 45.100 0.119 0.000 0.682 109 G HN 0.452 nan 8.290 nan 0.000 0.522 110 Y N -0.344 120.054 120.300 0.163 0.000 2.387 110 Y HA 0.665 5.216 4.550 0.001 0.000 0.336 110 Y C 1.176 177.158 175.900 0.137 0.000 1.067 110 Y CA -1.309 56.887 58.100 0.160 0.000 1.114 110 Y CB 1.050 39.656 38.460 0.244 0.000 1.208 110 Y HN 0.140 nan 8.280 nan 0.000 0.458 111 I N 2.734 123.428 120.570 0.206 0.000 2.588 111 I HA 0.031 4.202 4.170 0.001 0.000 0.283 111 I C -0.200 176.015 176.117 0.163 0.000 1.119 111 I CA 0.197 61.574 61.300 0.128 0.000 1.419 111 I CB 0.355 38.370 38.000 0.025 0.000 1.394 111 I HN 0.545 nan 8.210 nan 0.000 0.562 112 C N 7.796 127.189 119.300 0.155 0.000 2.340 112 C HA 0.459 4.920 4.460 0.001 0.000 0.323 112 C C -0.502 174.562 174.990 0.123 0.000 1.260 112 C CA -0.695 58.420 59.018 0.162 0.000 1.464 112 C CB 0.131 28.031 27.740 0.267 0.000 2.156 112 C HN 0.616 nan 8.230 nan 0.000 0.476 113 F N 6.645 126.550 119.950 -0.074 0.000 2.361 113 F HA 0.621 5.149 4.527 0.002 0.000 0.364 113 F C -0.320 175.363 175.800 -0.195 0.000 1.117 113 F CA -0.527 57.414 58.000 -0.098 0.000 1.071 113 F CB 1.177 40.107 39.000 -0.117 0.000 1.188 113 F HN 0.390 nan 8.300 nan 0.000 0.464 114 V N 8.051 127.865 119.914 -0.167 0.000 2.350 114 V HA 0.255 4.375 4.120 0.001 0.000 0.276 114 V C 0.235 176.202 176.094 -0.212 0.000 1.028 114 V CA -0.652 61.453 62.300 -0.326 0.000 0.860 114 V CB 1.324 32.724 31.823 -0.705 0.000 0.990 114 V HN 0.805 nan 8.190 nan 0.000 0.453 115 M N 4.161 123.750 119.600 -0.018 0.000 2.120 115 M HA 0.325 4.806 4.480 0.001 0.000 0.354 115 M C -0.112 176.201 176.300 0.021 0.000 1.287 115 M CA -0.444 54.953 55.300 0.161 0.000 1.103 115 M CB 0.699 33.542 32.600 0.405 0.000 1.623 115 M HN 0.676 nan 8.290 nan 0.000 0.471 116 D N 3.140 123.501 120.400 -0.065 0.000 2.399 116 D HA 0.108 4.748 4.640 0.001 0.000 0.241 116 D C -0.784 175.491 176.300 -0.041 0.000 1.133 116 D CA 0.552 54.483 54.000 -0.115 0.000 0.890 116 D CB 0.992 41.662 40.800 -0.216 0.000 1.201 116 D HN 0.534 nan 8.370 nan 0.000 0.432 117 T N 3.560 118.078 114.554 -0.061 0.000 2.753 117 T HA 0.262 4.613 4.350 0.001 0.000 0.297 117 T C -0.207 174.430 174.700 -0.105 0.000 0.981 117 T CA -0.782 61.287 62.100 -0.051 0.000 0.956 117 T CB 0.394 69.237 68.868 -0.042 0.000 0.936 117 T HN 0.321 nan 8.240 nan 0.000 0.463 118 R N 2.198 122.648 120.500 -0.084 0.000 2.485 118 R HA 0.299 4.640 4.340 0.001 0.000 0.304 118 R C 1.219 177.499 176.300 -0.033 0.000 0.934 118 R CA 0.614 56.675 56.100 -0.066 0.000 1.102 118 R CB -0.733 29.531 30.300 -0.059 0.000 0.906 118 R HN 0.863 nan 8.270 nan 0.000 0.407 119 G N 1.439 110.202 108.800 -0.063 0.000 2.179 119 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 119 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 119 G C 0.364 175.230 174.900 -0.057 0.000 0.977 119 G CA 0.675 45.772 45.100 -0.005 0.000 0.641 119 G HN 0.699 nan 8.290 nan 0.000 0.533 120 Q N -0.944 118.674 119.800 -0.304 0.000 2.961 120 Q HA 0.465 4.806 4.340 0.001 0.000 0.300 120 Q C 1.829 177.699 176.000 -0.215 0.000 1.143 120 Q CA -0.078 55.451 55.803 -0.456 0.000 0.398 120 Q CB -0.348 27.949 28.738 -0.735 0.000 5.422 120 Q HN 1.320 nan 8.270 nan 0.000 0.333 121 G N 0.695 109.345 108.800 -0.250 0.000 2.321 121 G HA2 -0.261 3.700 3.960 0.001 0.000 0.287 121 G HA3 -0.261 3.700 3.960 0.001 0.000 0.287 121 G C 0.213 175.008 174.900 -0.174 0.000 1.018 121 G CA 0.792 45.755 45.100 -0.227 0.000 0.855 121 G HN 0.304 nan 8.290 nan 0.000 0.507 122 S N -1.868 113.754 115.700 -0.130 0.000 2.893 122 S HA 0.409 4.880 4.470 0.001 0.000 0.258 122 S C 1.847 176.435 174.600 -0.021 0.000 1.034 122 S CA 0.678 58.839 58.200 -0.067 0.000 1.167 122 S CB 0.874 64.060 63.200 -0.024 0.000 1.137 122 S HN 0.932 nan 8.310 nan 0.000 0.650 123 G N 1.520 110.309 108.800 -0.018 0.000 2.688 123 G HA2 0.083 4.044 3.960 0.001 0.000 0.214 123 G HA3 0.083 4.044 3.960 0.001 0.000 0.214 123 G C 1.004 176.012 174.900 0.181 0.000 1.211 123 G CA 0.525 45.695 45.100 0.116 0.000 0.853 123 G HN 0.604 nan 8.290 nan 0.000 0.591 124 W N -1.548 119.767 121.300 0.025 0.000 2.592 124 W HA 0.639 5.300 4.660 0.001 0.000 0.306 124 W C -1.042 175.486 176.519 0.016 0.000 0.991 124 W CA -0.282 57.078 57.345 0.025 0.000 1.430 124 W CB 0.309 29.791 29.460 0.035 0.000 1.017 124 W HN 0.061 nan 8.180 nan 0.000 0.557 125 L N 2.973 123.820 121.223 -0.628 0.000 2.526 125 L HA 0.348 4.688 4.340 0.001 0.000 0.263 125 L C 0.002 176.613 176.870 -0.431 0.000 0.943 125 L CA -1.285 53.218 54.840 -0.561 0.000 0.859 125 L CB 1.844 43.354 42.059 -0.914 0.000 1.313 125 L HN 0.090 nan 8.230 nan 0.000 0.406 126 K N 2.364 122.583 120.400 -0.303 0.000 2.414 126 K HA 0.657 4.978 4.320 0.001 0.000 0.272 126 K C -0.018 176.440 176.600 -0.237 0.000 0.993 126 K CA 0.105 56.243 56.287 -0.248 0.000 0.964 126 K CB 0.643 32.998 32.500 -0.242 0.000 0.925 126 K HN 0.686 nan 8.250 nan 0.000 0.487 127 G N 0.537 109.219 108.800 -0.197 0.000 2.658 127 G HA2 0.317 4.278 3.960 0.001 0.000 0.292 127 G HA3 0.317 4.278 3.960 0.001 0.000 0.292 127 G C -0.922 173.882 174.900 -0.160 0.000 1.320 127 G CA -0.723 44.267 45.100 -0.183 0.000 0.933 127 G HN 0.721 nan 8.290 nan 0.000 0.476 128 D N -0.375 119.922 120.400 -0.172 0.000 2.525 128 D HA 0.127 4.767 4.640 0.001 0.000 0.231 128 D C 0.030 176.242 176.300 -0.147 0.000 1.216 128 D CA 0.365 54.273 54.000 -0.153 0.000 0.813 128 D CB 1.263 41.959 40.800 -0.174 0.000 1.108 128 D HN 0.250 nan 8.370 nan 0.000 0.524 129 T N 3.488 117.952 114.554 -0.150 0.000 2.770 129 T HA 0.370 4.720 4.350 0.001 0.000 0.283 129 T C -2.490 172.139 174.700 -0.119 0.000 0.988 129 T CA -1.316 60.704 62.100 -0.132 0.000 0.957 129 T CB 2.661 71.443 68.868 -0.144 0.000 0.930 129 T HN -0.081 nan 8.240 nan 0.000 0.443 130 P HA 0.317 nan 4.420 nan 0.000 0.276 130 P C -0.545 176.651 177.300 -0.174 0.000 1.252 130 P CA -0.471 62.508 63.100 -0.201 0.000 0.802 130 P CB 0.815 32.297 31.700 -0.363 0.000 1.035 131 D N -0.260 120.045 120.400 -0.159 0.000 2.312 131 D HA 0.265 4.906 4.640 0.001 0.000 0.248 131 D C -1.219 174.936 176.300 -0.242 0.000 1.086 131 D CA -0.074 53.885 54.000 -0.069 0.000 0.948 131 D CB 0.222 41.056 40.800 0.056 0.000 1.162 131 D HN 0.199 nan 8.370 nan 0.000 0.446 132 Y N 1.525 121.811 120.300 -0.023 0.000 2.349 132 Y HA 0.321 4.872 4.550 0.002 0.000 0.324 132 Y C -1.878 174.019 175.900 -0.004 0.000 1.005 132 Y CA -1.631 56.461 58.100 -0.014 0.000 1.240 132 Y CB 1.970 40.422 38.460 -0.014 0.000 1.117 132 Y HN 0.215 nan 8.280 nan 0.000 0.463 133 P HA 0.120 nan 4.420 nan 0.000 0.278 133 P C -0.477 176.881 177.300 0.096 0.000 1.258 133 P CA -0.488 62.656 63.100 0.073 0.000 0.811 133 P CB 1.260 32.977 31.700 0.030 0.000 1.063 134 E N 1.077 121.325 120.200 0.080 0.000 1.858 134 E HA 0.150 4.501 4.350 0.001 0.000 0.278 134 E C 1.379 178.013 176.600 0.057 0.000 1.172 134 E CA 0.432 56.882 56.400 0.083 0.000 1.127 134 E CB -1.031 28.720 29.700 0.085 0.000 1.084 134 E HN 0.750 nan 8.360 nan 0.000 0.455 135 G N 4.831 113.664 108.800 0.054 0.000 2.686 135 G HA2 -0.316 3.645 3.960 0.001 0.000 0.329 135 G HA3 -0.316 3.645 3.960 0.001 0.000 0.329 135 G C -1.875 173.042 174.900 0.028 0.000 1.187 135 G CA -0.222 44.901 45.100 0.038 0.000 0.965 135 G HN 0.458 nan 8.290 nan 0.000 0.549 136 P HA 0.554 nan 4.420 nan 0.000 0.281 136 P C -0.470 176.838 177.300 0.013 0.000 1.252 136 P CA -0.484 62.626 63.100 0.016 0.000 0.778 136 P CB 1.659 33.369 31.700 0.016 0.000 0.895 137 V N 4.069 123.986 119.914 0.004 0.000 2.304 137 V HA 0.082 4.203 4.120 0.001 0.000 0.262 137 V C 0.465 176.562 176.094 0.005 0.000 1.061 137 V CA -0.394 61.904 62.300 -0.003 0.000 0.872 137 V CB -0.053 31.757 31.823 -0.021 0.000 1.077 137 V HN 0.529 nan 8.190 nan 0.000 0.480 138 D N 5.995 126.404 120.400 0.016 0.000 2.370 138 D HA 0.095 4.736 4.640 0.001 0.000 0.235 138 D C -2.063 174.270 176.300 0.055 0.000 1.228 138 D CA -0.760 53.259 54.000 0.032 0.000 0.884 138 D CB 0.358 41.180 40.800 0.036 0.000 1.201 138 D HN 0.315 nan 8.370 nan 0.000 0.456 139 P HA -0.015 nan 4.420 nan 0.000 0.260 139 P C -0.741 176.704 177.300 0.243 0.000 1.172 139 P CA 0.597 63.776 63.100 0.130 0.000 0.760 139 P CB 0.156 31.938 31.700 0.136 0.000 0.773 140 Q N 1.818 121.763 119.800 0.242 0.000 2.511 140 Q HA 0.471 4.811 4.340 0.001 0.000 0.289 140 Q C -1.457 174.735 176.000 0.321 0.000 1.021 140 Q CA -1.121 54.890 55.803 0.348 0.000 0.785 140 Q CB 0.917 29.739 28.738 0.141 0.000 1.472 140 Q HN 0.265 nan 8.270 nan 0.000 0.411 141 Y N 1.363 121.844 120.300 0.300 0.000 2.304 141 Y HA 0.355 4.906 4.550 0.002 0.000 0.327 141 Y C -2.181 173.764 175.900 0.076 0.000 1.209 141 Y CA -1.805 56.408 58.100 0.188 0.000 1.299 141 Y CB 1.052 39.655 38.460 0.239 0.000 1.249 141 Y HN 0.518 nan 8.280 nan 0.000 0.519 142 P HA 0.125 nan 4.420 nan 0.000 0.259 142 P C -0.127 177.154 177.300 -0.031 0.000 1.163 142 P CA 1.838 64.778 63.100 -0.266 0.000 0.760 142 P CB -0.040 31.427 31.700 -0.387 0.000 0.762 143 G N 2.157 110.832 108.800 -0.208 0.000 2.331 143 G HA2 -0.119 3.841 3.960 0.001 0.000 0.479 143 G HA3 -0.119 3.841 3.960 0.001 0.000 0.479 143 G C -0.208 174.354 174.900 -0.563 0.000 1.262 143 G CA -0.689 44.266 45.100 -0.243 0.000 1.029 143 G HN 0.276 nan 8.290 nan 0.000 0.487 144 F N 0.027 119.985 119.950 0.013 0.000 2.694 144 F HA 0.312 4.839 4.527 0.001 0.000 0.292 144 F C 2.829 178.547 175.800 -0.135 0.000 1.121 144 F CA 0.345 58.127 58.000 -0.363 0.000 1.352 144 F CB 0.043 38.586 39.000 -0.763 0.000 1.107 144 F HN 0.190 nan 8.300 nan 0.000 0.597 145 M N 0.139 119.937 119.600 0.329 0.000 2.213 145 M HA -0.086 4.395 4.480 0.001 0.000 0.263 145 M C 1.909 178.363 176.300 0.258 0.000 1.062 145 M CA 1.778 57.313 55.300 0.391 0.000 1.105 145 M CB -1.693 31.121 32.600 0.358 0.000 1.385 145 M HN 0.241 nan 8.290 nan 0.000 0.417 146 T N -3.305 111.306 114.554 0.095 0.000 3.085 146 T HA 0.184 4.535 4.350 0.001 0.000 0.264 146 T C 0.773 175.433 174.700 -0.067 0.000 1.019 146 T CA -0.422 61.622 62.100 -0.092 0.000 0.910 146 T CB 0.116 68.849 68.868 -0.224 0.000 1.059 146 T HN 0.238 nan 8.240 nan 0.000 0.542 147 R N 1.415 121.892 120.500 -0.039 0.000 2.345 147 R HA 0.413 4.753 4.340 0.001 0.000 0.331 147 R C 1.189 177.492 176.300 0.006 0.000 1.067 147 R CA 1.055 57.108 56.100 -0.078 0.000 0.962 147 R CB -0.731 29.445 30.300 -0.208 0.000 0.987 147 R HN 0.521 nan 8.270 nan 0.000 0.451 148 G N 4.345 113.159 108.800 0.023 0.000 2.136 148 G HA2 -0.277 3.684 3.960 0.001 0.000 0.242 148 G HA3 -0.277 3.684 3.960 0.001 0.000 0.242 148 G C 0.508 175.462 174.900 0.091 0.000 0.989 148 G CA 0.187 45.323 45.100 0.060 0.000 0.682 148 G HN 0.716 nan 8.290 nan 0.000 0.522 149 I N 0.096 120.656 120.570 -0.017 0.000 2.916 149 I HA 0.072 4.242 4.170 0.001 0.000 0.267 149 I C 2.204 178.154 176.117 -0.279 0.000 1.263 149 I CA 0.746 61.886 61.300 -0.267 0.000 1.471 149 I CB 0.018 37.714 38.000 -0.507 0.000 1.089 149 I HN 0.354 nan 8.210 nan 0.000 0.468 150 L N -0.007 121.128 121.223 -0.146 0.000 2.610 150 L HA 0.067 4.408 4.340 0.001 0.000 0.232 150 L C -0.071 176.764 176.870 -0.057 0.000 1.149 150 L CA 0.307 55.097 54.840 -0.083 0.000 0.872 150 L CB -0.344 41.700 42.059 -0.024 0.000 0.992 150 L HN 0.210 nan 8.230 nan 0.000 0.447 151 D N -0.993 119.372 120.400 -0.058 0.000 2.861 151 D HA 0.148 4.789 4.640 0.001 0.000 0.216 151 D C -2.165 174.119 176.300 -0.027 0.000 1.323 151 D CA -1.498 52.478 54.000 -0.041 0.000 0.917 151 D CB 2.198 42.992 40.800 -0.010 0.000 1.582 151 D HN -0.330 nan 8.370 nan 0.000 0.576 152 P HA -0.114 nan 4.420 nan 0.000 0.219 152 P C 1.145 178.557 177.300 0.188 0.000 1.146 152 P CA 0.791 63.869 63.100 -0.036 0.000 0.808 152 P CB 0.467 31.675 31.700 -0.820 0.000 0.779 153 R N -0.237 120.343 120.500 0.134 0.000 2.148 153 R HA -0.041 4.300 4.340 0.001 0.000 0.227 153 R C 2.092 178.475 176.300 0.138 0.000 1.103 153 R CA 1.930 58.149 56.100 0.199 0.000 0.983 153 R CB -0.770 29.602 30.300 0.121 0.000 0.874 153 R HN 0.355 nan 8.270 nan 0.000 0.451 154 T N -3.519 111.094 114.554 0.099 0.000 3.060 154 T HA 0.021 4.372 4.350 0.001 0.000 0.249 154 T C 0.306 175.039 174.700 0.054 0.000 1.079 154 T CA -0.310 61.826 62.100 0.061 0.000 1.013 154 T CB -0.090 68.805 68.868 0.046 0.000 0.975 154 T HN 0.020 nan 8.240 nan 0.000 0.518 155 Y N 2.255 122.497 120.300 -0.097 0.000 2.511 155 Y HA 0.233 4.784 4.550 0.002 0.000 0.332 155 Y C 1.323 177.067 175.900 -0.259 0.000 1.177 155 Y CA -2.207 55.763 58.100 -0.216 0.000 1.422 155 Y CB 0.331 38.538 38.460 -0.421 0.000 1.271 155 Y HN 0.191 nan 8.280 nan 0.000 0.550 156 Y N 4.767 124.538 120.300 -0.881 0.000 2.151 156 Y HA -0.356 4.195 4.550 0.001 0.000 0.284 156 Y C 1.207 176.585 175.900 -0.869 0.000 1.166 156 Y CA 2.196 59.806 58.100 -0.817 0.000 1.163 156 Y CB -0.560 37.414 38.460 -0.810 0.000 0.974 156 Y HN 0.743 nan 8.280 nan 0.000 0.511 157 Y N 0.142 119.735 120.300 -1.178 0.000 2.571 157 Y HA -0.039 4.512 4.550 0.002 0.000 0.294 157 Y C 2.641 178.126 175.900 -0.693 0.000 1.141 157 Y CA 1.121 58.600 58.100 -1.035 0.000 1.308 157 Y CB -0.507 37.374 38.460 -0.966 0.000 1.002 157 Y HN 0.109 nan 8.280 nan 0.000 0.551 158 R N 0.711 121.104 120.500 -0.177 0.000 2.091 158 R HA -0.192 4.149 4.340 0.001 0.000 0.238 158 R C 2.078 178.352 176.300 -0.042 0.000 1.136 158 R CA 1.764 58.035 56.100 0.285 0.000 0.959 158 R CB -0.018 30.407 30.300 0.209 0.000 0.856 158 R HN 0.290 nan 8.270 nan 0.000 0.437 159 R N -0.422 119.771 120.500 -0.512 0.000 2.073 159 R HA -0.031 4.310 4.340 0.001 0.000 0.229 159 R C 2.355 178.484 176.300 -0.285 0.000 1.120 159 R CA 1.323 57.016 56.100 -0.679 0.000 0.967 159 R CB -0.328 29.454 30.300 -0.862 0.000 0.862 159 R HN 0.088 nan 8.270 nan 0.000 0.436 160 V N 1.127 120.793 119.914 -0.414 0.000 2.287 160 V HA -0.249 3.872 4.120 0.001 0.000 0.248 160 V C 2.181 178.365 176.094 0.149 0.000 1.053 160 V CA 1.738 63.918 62.300 -0.201 0.000 1.027 160 V CB -0.568 31.080 31.823 -0.291 0.000 0.646 160 V HN 0.133 nan 8.190 nan 0.000 0.447 161 F N 0.944 120.926 119.950 0.053 0.000 2.171 161 F HA -0.135 4.392 4.527 0.001 0.000 0.300 161 F C 2.634 178.457 175.800 0.039 0.000 1.090 161 F CA 1.621 59.629 58.000 0.013 0.000 1.293 161 F CB -1.855 37.178 39.000 0.057 0.000 1.013 161 F HN 0.169 nan 8.300 nan 0.000 0.486 162 T N -0.300 114.477 114.554 0.372 0.000 2.737 162 T HA -0.157 4.194 4.350 0.001 0.000 0.265 162 T C 1.496 176.343 174.700 0.245 0.000 1.038 162 T CA 1.551 63.845 62.100 0.323 0.000 1.144 162 T CB -0.363 68.769 68.868 0.439 0.000 0.866 162 T HN 0.094 nan 8.240 nan 0.000 0.434 163 D N 1.673 122.211 120.400 0.229 0.000 2.149 163 D HA -0.107 4.533 4.640 0.001 0.000 0.194 163 D C 2.304 178.796 176.300 0.320 0.000 1.001 163 D CA 1.450 55.618 54.000 0.279 0.000 0.849 163 D CB -0.536 40.372 40.800 0.179 0.000 0.939 163 D HN 0.437 nan 8.370 nan 0.000 0.449 164 A N 0.437 123.359 122.820 0.171 0.000 1.930 164 A HA -0.100 4.221 4.320 0.001 0.000 0.217 164 A C 2.525 180.130 177.584 0.035 0.000 1.175 164 A CA 1.049 53.123 52.037 0.062 0.000 0.627 164 A CB -0.581 18.198 19.000 -0.367 0.000 0.815 164 A HN 0.162 nan 8.150 nan 0.000 0.443 165 V N 0.243 120.161 119.914 0.006 0.000 2.427 165 V HA -0.192 3.929 4.120 0.001 0.000 0.248 165 V C 2.611 178.690 176.094 -0.025 0.000 1.051 165 V CA 1.812 64.098 62.300 -0.023 0.000 1.048 165 V CB -0.747 31.071 31.823 -0.008 0.000 0.666 165 V HN 0.462 nan 8.190 nan 0.000 0.456 166 R N 0.292 120.814 120.500 0.036 0.000 2.148 166 R HA 0.060 4.401 4.340 0.001 0.000 0.223 166 R C 2.352 178.432 176.300 -0.366 0.000 1.088 166 R CA 1.255 57.352 56.100 -0.005 0.000 0.985 166 R CB -0.842 29.602 30.300 0.241 0.000 0.880 166 R HN 0.524 nan 8.270 nan 0.000 0.451 167 A N 0.939 123.487 122.820 -0.453 0.000 1.933 167 A HA -0.103 4.218 4.320 0.001 0.000 0.218 167 A C 2.396 179.425 177.584 -0.924 0.000 1.175 167 A CA 1.409 52.860 52.037 -0.976 0.000 0.628 167 A CB -0.432 18.349 19.000 -0.365 0.000 0.814 167 A HN 0.088 nan 8.150 nan 0.000 0.444 168 V N 0.334 119.968 119.914 -0.467 0.000 2.358 168 V HA -0.212 3.909 4.120 0.001 0.000 0.246 168 V C 2.443 178.346 176.094 -0.318 0.000 1.047 168 V CA 1.980 64.057 62.300 -0.371 0.000 1.035 168 V CB -0.788 30.927 31.823 -0.180 0.000 0.658 168 V HN 0.538 nan 8.190 nan 0.000 0.452 169 E N 0.651 120.703 120.200 -0.248 0.000 2.110 169 E HA -0.187 4.164 4.350 0.001 0.000 0.193 169 E C 2.381 178.896 176.600 -0.140 0.000 0.988 169 E CA 1.508 57.820 56.400 -0.148 0.000 0.804 169 E CB -0.395 29.257 29.700 -0.081 0.000 0.745 169 E HN 0.592 nan 8.360 nan 0.000 0.458 170 A N 1.797 124.452 122.820 -0.275 0.000 1.873 170 A HA -0.059 4.262 4.320 0.001 0.000 0.215 170 A C 2.491 180.138 177.584 0.106 0.000 1.186 170 A CA 1.945 53.919 52.037 -0.105 0.000 0.616 170 A CB -0.672 18.143 19.000 -0.309 0.000 0.823 170 A HN 0.268 nan 8.150 nan 0.000 0.442 171 A N 0.061 122.701 122.820 -0.300 0.000 1.892 171 A HA 0.033 4.354 4.320 0.001 0.000 0.218 171 A C 2.508 180.122 177.584 0.049 0.000 1.188 171 A CA 2.523 54.525 52.037 -0.057 0.000 0.631 171 A CB -1.162 17.618 19.000 -0.366 0.000 0.822 171 A HN 1.207 nan 8.150 nan 0.000 0.447 172 A N 0.007 122.802 122.820 -0.041 0.000 2.019 172 A HA -0.067 4.254 4.320 0.001 0.000 0.219 172 A C 2.402 180.004 177.584 0.031 0.000 1.164 172 A CA 2.191 54.219 52.037 -0.015 0.000 0.644 172 A CB -0.870 18.102 19.000 -0.046 0.000 0.805 172 A HN 1.128 nan 8.150 nan 0.000 0.449 173 S N -1.617 114.137 115.700 0.090 0.000 2.515 173 S HA 0.054 4.525 4.470 0.001 0.000 0.231 173 S C 0.441 175.083 174.600 0.071 0.000 0.987 173 S CA -0.184 58.082 58.200 0.110 0.000 0.936 173 S CB -0.547 62.768 63.200 0.191 0.000 0.766 173 S HN 0.337 nan 8.310 nan 0.000 0.528 174 F N 3.412 123.271 119.950 -0.153 0.000 2.456 174 F HA 0.395 4.923 4.527 0.002 0.000 0.358 174 F C -1.712 173.938 175.800 -0.250 0.000 1.095 174 F CA -2.306 55.443 58.000 -0.420 0.000 1.216 174 F CB 1.090 39.679 39.000 -0.685 0.000 1.125 174 F HN -0.023 nan 8.300 nan 0.000 0.549 175 P HA -0.219 nan 4.420 nan 0.000 0.215 175 P C 0.511 177.658 177.300 -0.254 0.000 1.153 175 P CA 1.632 64.476 63.100 -0.428 0.000 0.853 175 P CB -0.065 31.333 31.700 -0.504 0.000 0.788 176 Q N -1.042 118.625 119.800 -0.222 0.000 2.322 176 Q HA 0.136 4.477 4.340 0.001 0.000 0.203 176 Q C -0.153 175.883 176.000 0.060 0.000 0.923 176 Q CA 0.057 55.849 55.803 -0.018 0.000 0.949 176 Q CB -0.290 28.469 28.738 0.036 0.000 1.039 176 Q HN -0.004 nan 8.270 nan 0.000 0.496 177 V N 2.670 122.636 119.914 0.087 0.000 2.488 177 V HA 0.021 4.142 4.120 0.001 0.000 0.277 177 V C -0.005 176.072 176.094 -0.029 0.000 1.046 177 V CA -0.419 61.907 62.300 0.043 0.000 0.986 177 V CB 1.152 33.013 31.823 0.064 0.000 0.989 177 V HN 0.273 nan 8.190 nan 0.000 0.475 178 D N 4.516 124.876 120.400 -0.067 0.000 2.344 178 D HA 0.087 4.728 4.640 0.001 0.000 0.253 178 D C 1.160 177.392 176.300 -0.113 0.000 1.255 178 D CA 0.125 54.063 54.000 -0.103 0.000 0.894 178 D CB 1.158 41.867 40.800 -0.152 0.000 1.067 178 D HN 0.579 nan 8.370 nan 0.000 0.492 179 Q N 2.345 122.093 119.800 -0.087 0.000 2.364 179 Q HA -0.125 4.216 4.340 0.001 0.000 0.209 179 Q C 0.703 176.647 176.000 -0.093 0.000 0.977 179 Q CA 0.765 56.521 55.803 -0.077 0.000 0.885 179 Q CB 0.376 29.081 28.738 -0.055 0.000 0.941 179 Q HN 0.536 nan 8.270 nan 0.000 0.464 180 E N 0.472 120.598 120.200 -0.124 0.000 2.435 180 E HA -0.005 4.345 4.350 0.001 0.000 0.195 180 E C 0.379 176.818 176.600 -0.269 0.000 1.029 180 E CA 0.466 56.783 56.400 -0.139 0.000 0.865 180 E CB 0.270 29.897 29.700 -0.122 0.000 0.833 180 E HN 0.232 nan 8.360 nan 0.000 0.510 181 R N 0.456 120.734 120.500 -0.371 0.000 2.795 181 R HA 0.382 4.722 4.340 0.001 0.000 0.320 181 R C -0.342 175.794 176.300 -0.273 0.000 1.223 181 R CA -0.141 55.542 56.100 -0.695 0.000 1.305 181 R CB 0.535 30.202 30.300 -1.055 0.000 1.318 181 R HN -0.039 nan 8.270 nan 0.000 0.636 182 I N 1.459 121.969 120.570 -0.100 0.000 2.315 182 I HA 0.265 4.436 4.170 0.001 0.000 0.291 182 I C -0.029 176.118 176.117 0.050 0.000 1.006 182 I CA -0.891 60.391 61.300 -0.030 0.000 1.265 182 I CB 1.706 39.673 38.000 -0.055 0.000 1.387 182 I HN -0.141 nan 8.210 nan 0.000 0.475 183 V N 7.126 127.059 119.914 0.031 0.000 2.513 183 V HA 0.471 4.592 4.120 0.001 0.000 0.299 183 V C 0.031 176.071 176.094 -0.089 0.000 1.035 183 V CA -0.728 61.583 62.300 0.017 0.000 0.889 183 V CB 1.863 33.672 31.823 -0.024 0.000 0.988 183 V HN 0.551 nan 8.190 nan 0.000 0.440 184 I N 1.752 122.291 120.570 -0.052 0.000 2.412 184 I HA 0.984 5.155 4.170 0.001 0.000 0.296 184 I C -0.095 175.987 176.117 -0.058 0.000 0.987 184 I CA -0.511 60.757 61.300 -0.053 0.000 1.180 184 I CB 1.698 39.738 38.000 0.067 0.000 1.340 184 I HN 0.646 nan 8.210 nan 0.000 0.455 185 A N 4.054 126.823 122.820 -0.085 0.000 2.520 185 A HA 0.979 5.300 4.320 0.001 0.000 0.298 185 A C -0.438 177.182 177.584 0.059 0.000 1.051 185 A CA -0.246 51.760 52.037 -0.051 0.000 0.690 185 A CB 1.681 20.607 19.000 -0.123 0.000 1.281 185 A HN 1.280 nan 8.150 nan 0.000 0.402 186 G N -0.399 108.453 108.800 0.087 0.000 2.579 186 G HA2 0.670 4.631 3.960 0.001 0.000 0.292 186 G HA3 0.670 4.631 3.960 0.001 0.000 0.292 186 G C -0.518 174.442 174.900 0.100 0.000 1.484 186 G CA 0.248 45.441 45.100 0.156 0.000 0.813 186 G HN 1.464 nan 8.290 nan 0.000 0.515 187 G N -0.423 108.457 108.800 0.134 0.000 2.448 187 G HA2 0.721 4.682 3.960 0.001 0.000 0.324 187 G HA3 0.721 4.682 3.960 0.001 0.000 0.324 187 G C 0.488 175.479 174.900 0.152 0.000 1.203 187 G CA 0.865 46.016 45.100 0.085 0.000 0.954 187 G HN 1.796 nan 8.290 nan 0.000 0.480 188 S N 0.002 115.800 115.700 0.163 0.000 4.054 188 S HA -0.413 4.058 4.470 0.001 0.000 0.618 188 S C 1.848 176.656 174.600 0.346 0.000 2.026 188 S CA 1.397 59.764 58.200 0.279 0.000 4.205 188 S CB -1.331 62.035 63.200 0.278 0.000 0.233 188 S HN 0.973 nan 8.310 nan 0.000 0.612 189 Q N 1.775 121.795 119.800 0.367 0.000 2.133 189 Q HA -0.176 4.165 4.340 0.001 0.000 0.208 189 Q C 2.266 178.495 176.000 0.381 0.000 0.991 189 Q CA 2.175 58.289 55.803 0.517 0.000 0.867 189 Q CB -1.019 28.061 28.738 0.570 0.000 0.911 189 Q HN 0.793 nan 8.270 nan 0.000 0.417 190 G N -0.325 108.673 108.800 0.331 0.000 2.422 190 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 190 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 190 G C 1.298 176.327 174.900 0.215 0.000 1.146 190 G CA 0.714 45.997 45.100 0.304 0.000 0.769 190 G HN 0.540 nan 8.290 nan 0.000 0.547 191 G N 0.770 109.673 108.800 0.172 0.000 2.418 191 G HA2 0.047 4.008 3.960 0.001 0.000 0.217 191 G HA3 0.047 4.008 3.960 0.001 0.000 0.217 191 G C 1.757 176.687 174.900 0.051 0.000 1.158 191 G CA 1.357 46.504 45.100 0.078 0.000 0.771 191 G HN 0.579 nan 8.290 nan 0.000 0.545 192 G N 0.810 109.683 108.800 0.122 0.000 2.408 192 G HA2 -0.088 3.873 3.960 0.001 0.000 0.217 192 G HA3 -0.088 3.873 3.960 0.001 0.000 0.217 192 G C 1.765 176.607 174.900 -0.097 0.000 1.150 192 G CA 0.670 45.815 45.100 0.074 0.000 0.776 192 G HN 0.441 nan 8.290 nan 0.000 0.542 193 I N 1.428 121.965 120.570 -0.054 0.000 2.179 193 I HA -0.191 3.980 4.170 0.001 0.000 0.242 193 I C 3.290 179.072 176.117 -0.558 0.000 1.088 193 I CA 1.074 62.170 61.300 -0.339 0.000 1.357 193 I CB -0.210 37.651 38.000 -0.232 0.000 1.051 193 I HN 0.233 nan 8.210 nan 0.000 0.409 194 A N 0.497 123.153 122.820 -0.274 0.000 1.902 194 A HA -0.208 4.113 4.320 0.001 0.000 0.217 194 A C 2.235 179.695 177.584 -0.207 0.000 1.181 194 A CA 1.481 53.437 52.037 -0.136 0.000 0.623 194 A CB -0.766 18.271 19.000 0.062 0.000 0.818 194 A HN 0.344 nan 8.150 nan 0.000 0.443 195 L N -0.296 120.807 121.223 -0.200 0.000 2.017 195 L HA -0.088 4.253 4.340 0.001 0.000 0.208 195 L C 2.824 179.508 176.870 -0.311 0.000 1.073 195 L CA 2.084 56.859 54.840 -0.109 0.000 0.745 195 L CB -0.933 41.139 42.059 0.023 0.000 0.894 195 L HN 0.375 nan 8.230 nan 0.000 0.432 196 A N -1.312 121.047 122.820 -0.768 0.000 1.883 196 A HA -0.175 4.146 4.320 0.001 0.000 0.217 196 A C 2.260 179.238 177.584 -1.011 0.000 1.186 196 A CA 2.063 53.141 52.037 -1.598 0.000 0.624 196 A CB -1.092 16.359 19.000 -2.581 0.000 0.822 196 A HN 0.284 nan 8.150 nan 0.000 0.444 197 V N 1.130 120.624 119.914 -0.700 0.000 2.490 197 V HA -0.240 3.881 4.120 0.001 0.000 0.250 197 V C 2.886 178.849 176.094 -0.218 0.000 1.061 197 V CA 2.251 64.310 62.300 -0.401 0.000 1.064 197 V CB -1.030 30.627 31.823 -0.277 0.000 0.670 197 V HN 0.826 nan 8.190 nan 0.000 0.461 198 S N 0.691 116.300 115.700 -0.151 0.000 2.474 198 S HA -0.032 4.439 4.470 0.001 0.000 0.235 198 S C 1.834 176.426 174.600 -0.012 0.000 0.997 198 S CA 1.186 59.379 58.200 -0.013 0.000 0.949 198 S CB -0.198 63.073 63.200 0.119 0.000 0.766 198 S HN 0.580 nan 8.310 nan 0.000 0.517 199 A N 0.964 123.742 122.820 -0.070 0.000 2.014 199 A HA 0.514 4.834 4.320 0.001 0.000 0.210 199 A C 2.059 179.629 177.584 -0.023 0.000 1.188 199 A CA 0.263 52.300 52.037 -0.000 0.000 0.731 199 A CB -0.247 18.849 19.000 0.161 0.000 0.858 199 A HN 0.501 nan 8.150 nan 0.000 0.464 200 L N -0.832 120.313 121.223 -0.129 0.000 2.463 200 L HA 0.151 4.492 4.340 0.001 0.000 0.219 200 L C 1.268 178.105 176.870 -0.056 0.000 1.088 200 L CA 0.218 54.998 54.840 -0.099 0.000 0.849 200 L CB 0.134 42.056 42.059 -0.228 0.000 1.012 200 L HN 0.313 nan 8.230 nan 0.000 0.468 201 S N -0.145 115.513 115.700 -0.071 0.000 2.586 201 S HA 0.191 4.661 4.470 0.001 0.000 0.274 201 S C 0.933 175.522 174.600 -0.018 0.000 1.281 201 S CA -0.521 57.653 58.200 -0.043 0.000 1.035 201 S CB 0.957 64.126 63.200 -0.053 0.000 0.962 201 S HN 0.049 nan 8.310 nan 0.000 0.512 202 K N 2.553 122.946 120.400 -0.010 0.000 2.354 202 K HA 0.215 4.536 4.320 0.001 0.000 0.194 202 K C 1.047 177.645 176.600 -0.004 0.000 1.038 202 K CA 0.177 56.464 56.287 -0.001 0.000 1.052 202 K CB 0.178 32.680 32.500 0.003 0.000 0.861 202 K HN 0.496 nan 8.250 nan 0.000 0.535 203 K N 0.594 120.984 120.400 -0.016 0.000 2.334 203 K HA 0.177 4.498 4.320 0.001 0.000 0.195 203 K C 0.714 177.305 176.600 -0.014 0.000 1.045 203 K CA 0.040 56.314 56.287 -0.022 0.000 1.004 203 K CB 0.476 32.950 32.500 -0.044 0.000 0.837 203 K HN -0.033 nan 8.250 nan 0.000 0.510 204 A N 2.155 124.971 122.820 -0.007 0.000 2.477 204 A HA 0.074 4.395 4.320 0.001 0.000 0.246 204 A C 0.868 178.483 177.584 0.052 0.000 1.078 204 A CA 0.269 52.313 52.037 0.013 0.000 0.770 204 A CB 0.383 19.392 19.000 0.015 0.000 1.011 204 A HN 0.013 nan 8.150 nan 0.000 0.494 205 K N 0.554 121.008 120.400 0.090 0.000 2.370 205 K HA 0.387 4.708 4.320 0.001 0.000 0.194 205 K C 0.343 177.065 176.600 0.202 0.000 1.070 205 K CA 1.136 57.514 56.287 0.153 0.000 0.998 205 K CB 0.665 33.279 32.500 0.190 0.000 0.911 205 K HN 0.841 nan 8.250 nan 0.000 0.533 206 A N 1.056 123.990 122.820 0.190 0.000 2.594 206 A HA 0.634 4.955 4.320 0.001 0.000 0.295 206 A C -1.926 175.728 177.584 0.118 0.000 1.071 206 A CA -0.723 51.418 52.037 0.172 0.000 0.685 206 A CB 1.431 20.529 19.000 0.163 0.000 1.285 206 A HN 0.075 nan 8.150 nan 0.000 0.405 207 L N 1.398 122.681 121.223 0.099 0.000 2.356 207 L HA 0.752 5.093 4.340 0.001 0.000 0.277 207 L C -1.552 175.251 176.870 -0.112 0.000 0.996 207 L CA -0.337 54.493 54.840 -0.015 0.000 0.822 207 L CB 1.286 43.321 42.059 -0.040 0.000 1.256 207 L HN 0.593 nan 8.230 nan 0.000 0.413 208 L N 5.558 126.697 121.223 -0.141 0.000 2.298 208 L HA 0.526 4.867 4.340 0.001 0.000 0.284 208 L C -0.848 175.876 176.870 -0.243 0.000 1.013 208 L CA -0.506 54.221 54.840 -0.189 0.000 0.824 208 L CB 1.617 43.627 42.059 -0.082 0.000 1.221 208 L HN 0.735 nan 8.230 nan 0.000 0.418 209 C N 3.118 122.174 119.300 -0.408 0.000 2.654 209 C HA 0.429 4.889 4.460 0.001 0.000 0.315 209 C C -0.783 174.009 174.990 -0.331 0.000 1.054 209 C CA -0.630 58.109 59.018 -0.465 0.000 1.419 209 C CB 0.156 27.301 27.740 -0.991 0.000 1.889 209 C HN 0.693 nan 8.230 nan 0.000 0.447 210 D N 3.504 123.820 120.400 -0.140 0.000 2.168 210 D HA 0.329 4.970 4.640 0.001 0.000 0.246 210 D C 0.812 177.100 176.300 -0.020 0.000 1.050 210 D CA 0.250 54.206 54.000 -0.073 0.000 0.857 210 D CB 2.037 42.798 40.800 -0.064 0.000 1.169 210 D HN 1.141 nan 8.370 nan 0.000 0.453 211 V N -0.133 119.782 119.914 0.003 0.000 5.562 211 V HA -0.164 3.957 4.120 0.001 0.000 0.232 211 V C -2.375 173.823 176.094 0.173 0.000 0.694 211 V CA -0.675 61.664 62.300 0.065 0.000 0.574 211 V CB -2.056 29.728 31.823 -0.064 0.000 0.230 211 V HN 0.469 nan 8.190 nan 0.000 0.568 212 P HA 0.352 nan 4.420 nan 0.000 0.268 212 P C -0.430 177.070 177.300 0.334 0.000 1.205 212 P CA 0.073 63.306 63.100 0.221 0.000 0.771 212 P CB 1.085 32.893 31.700 0.180 0.000 0.858 213 F N 3.989 124.023 119.950 0.139 0.000 2.509 213 F HA 0.427 4.955 4.527 0.002 0.000 0.334 213 F C 0.722 176.575 175.800 0.090 0.000 1.060 213 F CA -0.946 57.111 58.000 0.094 0.000 0.997 213 F CB 0.646 39.661 39.000 0.025 0.000 1.271 213 F HN 0.237 nan 8.300 nan 0.000 0.488 214 L N 1.548 122.322 121.223 -0.748 0.000 3.754 214 L HA -0.264 4.077 4.340 0.001 0.000 0.410 214 L C -1.167 175.390 176.870 -0.523 0.000 1.230 214 L CA -0.230 54.252 54.840 -0.596 0.000 0.901 214 L CB -2.605 39.372 42.059 -0.137 0.000 1.982 214 L HN 0.528 nan 8.230 nan 0.000 0.822 215 C N -0.429 118.622 119.300 -0.415 0.000 2.498 215 C HA 0.596 5.057 4.460 0.001 0.000 0.316 215 C C 1.170 176.045 174.990 -0.193 0.000 1.209 215 C CA -0.464 58.436 59.018 -0.197 0.000 1.518 215 C CB 1.147 28.930 27.740 0.072 0.000 2.147 215 C HN 0.559 nan 8.230 nan 0.000 0.483 216 H N 1.533 120.486 119.070 -0.195 0.000 2.677 216 H HA -0.166 4.391 4.556 0.001 0.000 0.321 216 H C 0.459 175.763 175.328 -0.040 0.000 1.171 216 H CA 0.221 56.245 56.048 -0.040 0.000 1.139 216 H CB -1.337 28.451 29.762 0.044 0.000 1.515 216 H HN 0.750 nan 8.280 nan 0.000 0.423 217 F N 0.624 120.708 119.950 0.222 0.000 2.085 217 F HA -0.307 4.221 4.527 0.001 0.000 0.299 217 F C 2.758 178.647 175.800 0.149 0.000 1.096 217 F CA 2.289 60.376 58.000 0.145 0.000 1.227 217 F CB -0.474 38.698 39.000 0.287 0.000 0.983 217 F HN 0.323 nan 8.300 nan 0.000 0.482 218 R N 0.581 121.314 120.500 0.388 0.000 2.091 218 R HA -0.185 4.156 4.340 0.001 0.000 0.238 218 R C 2.245 178.489 176.300 -0.093 0.000 1.136 218 R CA 1.704 57.825 56.100 0.035 0.000 0.959 218 R CB -0.358 29.846 30.300 -0.160 0.000 0.856 218 R HN 0.175 nan 8.270 nan 0.000 0.437 219 R N 0.057 120.396 120.500 -0.268 0.000 2.062 219 R HA 0.123 4.464 4.340 0.001 0.000 0.229 219 R C 2.043 178.198 176.300 -0.241 0.000 1.128 219 R CA 1.678 57.552 56.100 -0.377 0.000 0.960 219 R CB -0.811 28.937 30.300 -0.919 0.000 0.855 219 R HN 0.269 nan 8.270 nan 0.000 0.432 220 A N 0.168 122.805 122.820 -0.305 0.000 1.884 220 A HA -0.178 4.143 4.320 0.001 0.000 0.219 220 A C 2.339 179.779 177.584 -0.241 0.000 1.197 220 A CA 2.103 53.881 52.037 -0.431 0.000 0.637 220 A CB -1.053 17.233 19.000 -1.190 0.000 0.827 220 A HN 0.226 nan 8.150 nan 0.000 0.450 221 V N -0.465 119.373 119.914 -0.125 0.000 2.626 221 V HA -0.230 3.890 4.120 0.001 0.000 0.252 221 V C 2.394 178.504 176.094 0.027 0.000 1.067 221 V CA 2.178 64.495 62.300 0.027 0.000 1.081 221 V CB -0.612 31.320 31.823 0.182 0.000 0.686 221 V HN 0.676 nan 8.190 nan 0.000 0.468 222 Q N -1.372 118.423 119.800 -0.009 0.000 2.408 222 Q HA 0.174 4.515 4.340 0.001 0.000 0.205 222 Q C 1.948 177.944 176.000 -0.007 0.000 0.919 222 Q CA 0.473 56.270 55.803 -0.010 0.000 0.932 222 Q CB 0.449 29.166 28.738 -0.035 0.000 1.058 222 Q HN 0.523 nan 8.270 nan 0.000 0.517 223 L N -0.392 120.827 121.223 -0.006 0.000 2.362 223 L HA 0.173 4.514 4.340 0.001 0.000 0.204 223 L C 0.462 177.345 176.870 0.021 0.000 1.060 223 L CA 0.130 54.993 54.840 0.039 0.000 0.827 223 L CB 0.985 43.097 42.059 0.088 0.000 1.027 223 L HN 0.032 nan 8.230 nan 0.000 0.474 224 V N -3.419 116.502 119.914 0.011 0.000 2.864 224 V HA 0.422 4.543 4.120 0.001 0.000 0.314 224 V C -0.581 175.519 176.094 0.010 0.000 1.073 224 V CA -0.636 61.651 62.300 -0.021 0.000 0.956 224 V CB 1.734 33.565 31.823 0.013 0.000 1.023 224 V HN 0.295 nan 8.190 nan 0.000 0.435 225 D N 0.327 120.723 120.400 -0.006 0.000 2.462 225 D HA 0.120 4.761 4.640 0.001 0.000 0.221 225 D C 0.703 177.028 176.300 0.042 0.000 1.173 225 D CA 0.467 54.476 54.000 0.014 0.000 0.831 225 D CB -0.011 40.792 40.800 0.006 0.000 1.001 225 D HN 0.848 nan 8.370 nan 0.000 0.499 226 T N -2.502 112.084 114.554 0.054 0.000 2.882 226 T HA 0.207 4.558 4.350 0.001 0.000 0.287 226 T C 0.354 175.110 174.700 0.095 0.000 1.014 226 T CA -0.544 61.611 62.100 0.092 0.000 1.049 226 T CB 1.238 70.135 68.868 0.048 0.000 1.001 226 T HN 0.081 nan 8.240 nan 0.000 0.525 227 H N 1.716 120.794 119.070 0.013 0.000 2.551 227 H HA 0.210 4.767 4.556 0.002 0.000 0.358 227 H C -1.447 173.787 175.328 -0.156 0.000 1.151 227 H CA -1.689 54.350 56.048 -0.014 0.000 1.374 227 H CB 1.505 31.277 29.762 0.017 0.000 1.473 227 H HN 0.544 nan 8.280 nan 0.000 0.574 228 P HA -0.031 nan 4.420 nan 0.000 0.240 228 P C 0.815 178.118 177.300 0.004 0.000 1.190 228 P CA 0.523 63.500 63.100 -0.204 0.000 0.781 228 P CB 0.120 31.340 31.700 -0.799 0.000 0.931 229 Y N 1.282 121.680 120.300 0.164 0.000 2.256 229 Y HA -0.120 4.431 4.550 0.002 0.000 0.288 229 Y C 2.588 178.490 175.900 0.003 0.000 1.155 229 Y CA 0.935 59.142 58.100 0.178 0.000 1.203 229 Y CB -1.572 37.014 38.460 0.211 0.000 0.980 229 Y HN -0.028 nan 8.280 nan 0.000 0.530 230 A N -0.154 122.655 122.820 -0.018 0.000 2.125 230 A HA -0.184 4.136 4.320 0.001 0.000 0.219 230 A C 2.061 179.450 177.584 -0.325 0.000 1.156 230 A CA 1.440 53.354 52.037 -0.205 0.000 0.671 230 A CB -0.553 18.236 19.000 -0.352 0.000 0.794 230 A HN 0.547 nan 8.150 nan 0.000 0.459 231 E N -0.230 119.807 120.200 -0.271 0.000 2.110 231 E HA -0.148 4.202 4.350 0.001 0.000 0.193 231 E C 1.718 178.247 176.600 -0.118 0.000 0.988 231 E CA 1.235 57.517 56.400 -0.198 0.000 0.804 231 E CB -0.257 29.518 29.700 0.125 0.000 0.745 231 E HN 0.743 nan 8.360 nan 0.000 0.458 232 I N 0.939 121.508 120.570 -0.001 0.000 2.252 232 I HA -0.228 3.943 4.170 0.001 0.000 0.245 232 I C 2.353 178.488 176.117 0.030 0.000 1.102 232 I CA 1.116 62.419 61.300 0.006 0.000 1.385 232 I CB -0.418 37.595 38.000 0.021 0.000 1.064 232 I HN 0.089 nan 8.210 nan 0.000 0.414 233 T N 0.839 115.399 114.554 0.010 0.000 2.720 233 T HA -0.145 4.206 4.350 0.001 0.000 0.268 233 T C 1.678 176.360 174.700 -0.030 0.000 1.037 233 T CA 1.584 63.695 62.100 0.019 0.000 1.144 233 T CB -0.379 68.492 68.868 0.004 0.000 0.864 233 T HN 0.284 nan 8.240 nan 0.000 0.444 234 N N 0.758 119.350 118.700 -0.180 0.000 2.188 234 N HA 0.019 4.760 4.740 0.001 0.000 0.184 234 N C 1.451 176.895 175.510 -0.109 0.000 1.018 234 N CA 0.589 53.477 53.050 -0.270 0.000 0.858 234 N CB -0.680 37.337 38.487 -0.784 0.000 0.989 234 N HN 0.367 nan 8.380 nan 0.000 0.426 235 F N 1.598 121.451 119.950 -0.161 0.000 2.095 235 F HA -0.117 4.411 4.527 0.001 0.000 0.298 235 F C 1.944 177.795 175.800 0.084 0.000 1.104 235 F CA 1.270 59.309 58.000 0.065 0.000 1.232 235 F CB -0.239 38.804 39.000 0.073 0.000 0.987 235 F HN -0.049 nan 8.300 nan 0.000 0.475 236 L N 0.002 121.378 121.223 0.253 0.000 2.131 236 L HA -0.225 4.116 4.340 0.001 0.000 0.210 236 L C 2.380 179.279 176.870 0.049 0.000 1.092 236 L CA 1.337 56.278 54.840 0.168 0.000 0.759 236 L CB -0.673 41.492 42.059 0.177 0.000 0.903 236 L HN 0.070 nan 8.230 nan 0.000 0.435 237 K N -0.660 119.745 120.400 0.008 0.000 2.103 237 K HA -0.150 4.171 4.320 0.001 0.000 0.207 237 K C 2.002 178.555 176.600 -0.077 0.000 1.048 237 K CA 1.866 58.138 56.287 -0.024 0.000 0.930 237 K CB -0.172 32.311 32.500 -0.028 0.000 0.716 237 K HN 0.344 nan 8.250 nan 0.000 0.444 238 T N -0.416 114.041 114.554 -0.161 0.000 2.925 238 T HA -0.008 4.343 4.350 0.001 0.000 0.245 238 T C 0.629 175.091 174.700 -0.396 0.000 1.025 238 T CA 0.555 62.472 62.100 -0.304 0.000 1.149 238 T CB -0.049 68.554 68.868 -0.441 0.000 0.866 238 T HN 0.186 nan 8.240 nan 0.000 0.437 239 H N 2.499 121.397 119.070 -0.287 0.000 2.998 239 H HA 0.293 4.850 4.556 0.001 0.000 0.241 239 H C 1.013 176.282 175.328 -0.099 0.000 1.852 239 H CA -0.005 55.890 56.048 -0.255 0.000 1.419 239 H CB 0.014 29.472 29.762 -0.506 0.000 1.793 239 H HN 0.269 nan 8.280 nan 0.000 0.553 240 R N 0.554 121.057 120.500 0.006 0.000 2.235 240 R HA -0.076 4.265 4.340 0.001 0.000 0.213 240 R C 0.994 177.327 176.300 0.056 0.000 1.059 240 R CA 1.007 57.126 56.100 0.032 0.000 0.997 240 R CB 0.239 30.544 30.300 0.008 0.000 0.884 240 R HN 0.477 nan 8.270 nan 0.000 0.462 241 D N 0.019 120.455 120.400 0.060 0.000 2.340 241 D HA -0.064 4.577 4.640 0.001 0.000 0.220 241 D C 0.785 177.133 176.300 0.081 0.000 1.039 241 D CA 0.412 54.449 54.000 0.062 0.000 0.866 241 D CB 0.222 41.052 40.800 0.051 0.000 0.913 241 D HN -0.016 nan 8.370 nan 0.000 0.523 242 K N 0.438 120.904 120.400 0.111 0.000 2.387 242 K HA 0.079 4.400 4.320 0.001 0.000 0.203 242 K C 1.430 178.115 176.600 0.142 0.000 1.030 242 K CA -0.151 56.212 56.287 0.128 0.000 1.099 242 K CB 0.986 33.587 32.500 0.170 0.000 0.863 242 K HN 0.279 nan 8.250 nan 0.000 0.529 243 E N 2.096 122.391 120.200 0.157 0.000 2.049 243 E HA -0.264 4.087 4.350 0.001 0.000 0.198 243 E C 1.706 178.463 176.600 0.262 0.000 1.007 243 E CA 1.633 58.169 56.400 0.228 0.000 0.809 243 E CB 0.174 30.007 29.700 0.222 0.000 0.749 243 E HN 0.357 nan 8.360 nan 0.000 0.450 244 E N 0.102 120.407 120.200 0.175 0.000 2.077 244 E HA -0.195 4.155 4.350 0.001 0.000 0.193 244 E C 2.219 178.909 176.600 0.149 0.000 0.989 244 E CA 1.312 57.804 56.400 0.154 0.000 0.800 244 E CB -0.131 29.618 29.700 0.081 0.000 0.746 244 E HN 0.362 nan 8.360 nan 0.000 0.452 245 I N 0.255 120.885 120.570 0.100 0.000 2.226 245 I HA -0.264 3.907 4.170 0.001 0.000 0.245 245 I C 2.347 178.468 176.117 0.007 0.000 1.100 245 I CA 0.675 62.012 61.300 0.062 0.000 1.374 245 I CB -0.099 37.926 38.000 0.042 0.000 1.057 245 I HN 0.082 nan 8.210 nan 0.000 0.413 246 V N 0.333 120.219 119.914 -0.047 0.000 2.295 246 V HA -0.276 3.845 4.120 0.001 0.000 0.246 246 V C 2.163 178.049 176.094 -0.347 0.000 1.049 246 V CA 1.988 64.124 62.300 -0.273 0.000 1.024 246 V CB -0.578 31.016 31.823 -0.380 0.000 0.648 246 V HN 0.251 nan 8.190 nan 0.000 0.447 247 F N -0.084 119.878 119.950 0.021 0.000 2.259 247 F HA -0.013 4.515 4.527 0.002 0.000 0.298 247 F C 2.489 178.402 175.800 0.189 0.000 1.088 247 F CA 1.365 59.417 58.000 0.086 0.000 1.358 247 F CB -0.489 38.584 39.000 0.122 0.000 1.040 247 F HN -0.035 nan 8.300 nan 0.000 0.505 248 R N 0.083 120.780 120.500 0.328 0.000 2.080 248 R HA -0.163 4.178 4.340 0.001 0.000 0.236 248 R C 2.083 178.502 176.300 0.198 0.000 1.137 248 R CA 2.152 58.438 56.100 0.310 0.000 0.943 248 R CB -0.654 29.794 30.300 0.246 0.000 0.846 248 R HN 0.160 nan 8.270 nan 0.000 0.431 249 T N 1.498 116.111 114.554 0.098 0.000 2.684 249 T HA -0.123 4.228 4.350 0.001 0.000 0.267 249 T C 1.773 176.572 174.700 0.164 0.000 1.036 249 T CA 1.411 63.558 62.100 0.079 0.000 1.148 249 T CB -0.141 68.603 68.868 -0.206 0.000 0.863 249 T HN 0.191 nan 8.240 nan 0.000 0.436 250 L N 1.589 122.770 121.223 -0.070 0.000 2.191 250 L HA -0.101 4.240 4.340 0.001 0.000 0.212 250 L C 2.846 179.860 176.870 0.240 0.000 1.103 250 L CA 1.233 56.000 54.840 -0.121 0.000 0.769 250 L CB -0.671 41.041 42.059 -0.579 0.000 0.908 250 L HN 0.402 nan 8.230 nan 0.000 0.438 251 S N -0.876 114.901 115.700 0.127 0.000 2.419 251 S HA -0.229 4.242 4.470 0.001 0.000 0.233 251 S C 1.772 176.337 174.600 -0.058 0.000 1.016 251 S CA 0.962 59.120 58.200 -0.071 0.000 0.974 251 S CB -0.716 62.122 63.200 -0.604 0.000 0.786 251 S HN 0.452 nan 8.310 nan 0.000 0.492 252 Y N 0.422 120.664 120.300 -0.097 0.000 2.571 252 Y HA 0.247 4.798 4.550 0.001 0.000 0.294 252 Y C 0.939 176.651 175.900 -0.312 0.000 1.141 252 Y CA 0.313 58.179 58.100 -0.391 0.000 1.308 252 Y CB -0.284 37.472 38.460 -1.173 0.000 1.002 252 Y HN 0.335 nan 8.280 nan 0.000 0.551 253 F N -1.669 118.681 119.950 0.666 0.000 2.729 253 F HA 0.181 4.709 4.527 0.002 0.000 0.315 253 F C 0.323 176.693 175.800 0.951 0.000 1.102 253 F CA -0.795 57.795 58.000 0.983 0.000 1.204 253 F CB 0.386 39.847 39.000 0.768 0.000 1.052 253 F HN -0.220 nan 8.300 nan 0.000 0.551 254 D N 0.891 121.723 120.400 0.720 0.000 2.317 254 D HA 0.123 4.764 4.640 0.001 0.000 0.252 254 D C 1.532 178.025 176.300 0.322 0.000 1.174 254 D CA 0.341 54.632 54.000 0.485 0.000 0.866 254 D CB 1.858 42.847 40.800 0.315 0.000 1.127 254 D HN 0.329 nan 8.370 nan 0.000 0.467 255 G N 2.918 111.907 108.800 0.315 0.000 2.485 255 G HA2 -0.227 3.733 3.960 0.001 0.000 0.221 255 G HA3 -0.227 3.733 3.960 0.001 0.000 0.221 255 G C 1.634 176.652 174.900 0.198 0.000 1.115 255 G CA 0.675 45.966 45.100 0.317 0.000 0.751 255 G HN 0.494 nan 8.290 nan 0.000 0.567 256 V N 1.515 121.466 119.914 0.061 0.000 2.295 256 V HA -0.212 3.909 4.120 0.001 0.000 0.246 256 V C 2.619 178.583 176.094 -0.217 0.000 1.049 256 V CA 1.934 64.198 62.300 -0.061 0.000 1.024 256 V CB -0.450 31.261 31.823 -0.187 0.000 0.648 256 V HN 0.346 nan 8.190 nan 0.000 0.447 257 N N -0.160 118.351 118.700 -0.315 0.000 2.188 257 N HA -0.099 4.642 4.740 0.001 0.000 0.184 257 N C 1.655 176.873 175.510 -0.487 0.000 1.018 257 N CA 1.379 54.081 53.050 -0.579 0.000 0.858 257 N CB -0.407 37.550 38.487 -0.882 0.000 0.989 257 N HN 0.456 nan 8.380 nan 0.000 0.426 258 F N 1.415 121.323 119.950 -0.070 0.000 2.163 258 F HA 0.072 4.600 4.527 0.002 0.000 0.297 258 F C 2.416 178.191 175.800 -0.042 0.000 1.094 258 F CA 0.588 58.571 58.000 -0.029 0.000 1.290 258 F CB -0.860 38.123 39.000 -0.027 0.000 1.017 258 F HN -0.018 nan 8.300 nan 0.000 0.483 259 A N 0.315 123.250 122.820 0.190 0.000 1.908 259 A HA -0.146 4.175 4.320 0.001 0.000 0.218 259 A C 2.412 179.975 177.584 -0.035 0.000 1.181 259 A CA 1.903 54.055 52.037 0.191 0.000 0.627 259 A CB -1.378 17.808 19.000 0.311 0.000 0.818 259 A HN 0.298 nan 8.150 nan 0.000 0.445 260 A N -0.834 121.939 122.820 -0.079 0.000 2.131 260 A HA -0.143 4.177 4.320 0.001 0.000 0.220 260 A C 2.144 179.646 177.584 -0.137 0.000 1.158 260 A CA 1.644 53.609 52.037 -0.119 0.000 0.665 260 A CB -0.345 18.515 19.000 -0.234 0.000 0.795 260 A HN 0.588 nan 8.150 nan 0.000 0.460 261 R N -1.255 119.172 120.500 -0.121 0.000 2.335 261 R HA 0.347 4.688 4.340 0.001 0.000 0.210 261 R C 0.659 176.895 176.300 -0.106 0.000 0.892 261 R CA 0.413 56.464 56.100 -0.082 0.000 1.048 261 R CB 0.235 30.535 30.300 0.001 0.000 1.067 261 R HN 0.377 nan 8.270 nan 0.000 0.524 262 A N 1.247 123.946 122.820 -0.201 0.000 2.388 262 A HA 0.215 4.536 4.320 0.001 0.000 0.257 262 A C 0.445 177.808 177.584 -0.369 0.000 1.095 262 A CA -0.079 51.803 52.037 -0.258 0.000 0.791 262 A CB 0.504 19.339 19.000 -0.275 0.000 1.029 262 A HN 0.009 nan 8.150 nan 0.000 0.489 263 K N 1.558 121.862 120.400 -0.159 0.000 2.425 263 K HA 0.165 4.486 4.320 0.001 0.000 0.201 263 K C 0.727 177.345 176.600 0.031 0.000 1.128 263 K CA 0.230 56.467 56.287 -0.084 0.000 1.000 263 K CB -0.063 32.415 32.500 -0.036 0.000 0.961 263 K HN 0.869 nan 8.250 nan 0.000 0.555 264 I N 1.195 121.829 120.570 0.107 0.000 2.720 264 I HA 0.266 4.437 4.170 0.001 0.000 0.287 264 I C -2.374 173.922 176.117 0.297 0.000 1.090 264 I CA -2.118 59.288 61.300 0.176 0.000 1.384 264 I CB 0.408 38.504 38.000 0.159 0.000 1.420 264 I HN -0.236 nan 8.210 nan 0.000 0.575 265 P HA 0.232 nan 4.420 nan 0.000 0.269 265 P C -1.000 176.501 177.300 0.335 0.000 1.209 265 P CA -0.116 63.162 63.100 0.297 0.000 0.776 265 P CB 0.903 32.717 31.700 0.189 0.000 0.876 266 A N 2.578 125.598 122.820 0.333 0.000 2.486 266 A HA 0.632 4.953 4.320 0.001 0.000 0.300 266 A C -1.713 175.829 177.584 -0.070 0.000 1.048 266 A CA -0.622 51.461 52.037 0.077 0.000 0.696 266 A CB 1.218 20.087 19.000 -0.218 0.000 1.278 266 A HN 0.481 nan 8.150 nan 0.000 0.405 267 L N 2.224 123.197 121.223 -0.418 0.000 2.316 267 L HA 0.803 5.144 4.340 0.001 0.000 0.280 267 L C -1.634 175.033 176.870 -0.338 0.000 1.006 267 L CA -0.247 54.234 54.840 -0.598 0.000 0.836 267 L CB 0.397 41.729 42.059 -1.212 0.000 1.221 267 L HN 0.575 nan 8.230 nan 0.000 0.418 268 F N 2.338 122.096 119.950 -0.321 0.000 2.450 268 F HA 0.776 5.304 4.527 0.002 0.000 0.328 268 F C 0.656 176.289 175.800 -0.277 0.000 1.068 268 F CA -0.058 57.776 58.000 -0.276 0.000 1.007 268 F CB 2.108 40.922 39.000 -0.310 0.000 1.251 268 F HN 0.571 nan 8.300 nan 0.000 0.492 269 S N 0.583 116.262 115.700 -0.035 0.000 2.588 269 S HA 0.857 5.328 4.470 0.001 0.000 0.275 269 S C -1.527 173.054 174.600 -0.032 0.000 1.130 269 S CA -0.785 57.403 58.200 -0.021 0.000 0.855 269 S CB 1.751 65.016 63.200 0.107 0.000 1.116 269 S HN 0.761 nan 8.310 nan 0.000 0.472 270 V N 0.637 120.542 119.914 -0.015 0.000 2.969 270 V HA 0.807 4.928 4.120 0.001 0.000 0.304 270 V C -0.179 175.965 176.094 0.083 0.000 1.192 270 V CA 0.146 62.429 62.300 -0.028 0.000 0.962 270 V CB 1.889 33.573 31.823 -0.231 0.000 1.045 270 V HN 1.488 nan 8.190 nan 0.000 0.428 271 G N 4.709 113.564 108.800 0.090 0.000 2.368 271 G HA2 0.525 4.485 3.960 0.001 0.000 0.320 271 G HA3 0.525 4.485 3.960 0.001 0.000 0.320 271 G C 0.353 175.282 174.900 0.048 0.000 1.158 271 G CA -0.556 44.606 45.100 0.105 0.000 0.912 271 G HN 0.861 nan 8.290 nan 0.000 0.456 272 L N 1.861 123.066 121.223 -0.029 0.000 2.465 272 L HA 0.083 4.424 4.340 0.001 0.000 0.224 272 L C 2.041 178.807 176.870 -0.173 0.000 1.145 272 L CA 0.791 55.501 54.840 -0.216 0.000 0.834 272 L CB -0.075 41.676 42.059 -0.514 0.000 0.944 272 L HN 0.542 nan 8.230 nan 0.000 0.451 273 M N -1.248 118.394 119.600 0.069 0.000 2.475 273 M HA 0.124 4.605 4.480 0.001 0.000 0.283 273 M C -0.156 176.351 176.300 0.345 0.000 1.165 273 M CA -0.134 55.310 55.300 0.240 0.000 0.976 273 M CB 0.280 33.058 32.600 0.296 0.000 1.428 273 M HN -0.067 nan 8.290 nan 0.000 0.495 274 D N 2.431 122.999 120.400 0.281 0.000 2.346 274 D HA 0.002 4.643 4.640 0.001 0.000 0.260 274 D C 0.468 177.048 176.300 0.466 0.000 1.252 274 D CA 0.360 54.555 54.000 0.324 0.000 0.895 274 D CB 0.616 41.586 40.800 0.284 0.000 1.097 274 D HN 0.299 nan 8.370 nan 0.000 0.489 275 N N 4.479 123.375 118.700 0.326 0.000 2.230 275 N HA -0.045 4.696 4.740 0.001 0.000 0.202 275 N C 0.917 176.481 175.510 0.090 0.000 1.119 275 N CA -0.043 53.090 53.050 0.137 0.000 0.851 275 N CB 0.187 38.550 38.487 -0.207 0.000 0.990 275 N HN 0.310 nan 8.380 nan 0.000 0.497 276 I N 0.095 120.711 120.570 0.077 0.000 2.556 276 I HA 0.102 4.273 4.170 0.001 0.000 0.251 276 I C 0.082 176.299 176.117 0.167 0.000 1.105 276 I CA 0.221 61.491 61.300 -0.051 0.000 1.436 276 I CB -0.688 36.993 38.000 -0.531 0.000 1.139 276 I HN 0.078 nan 8.210 nan 0.000 0.438 277 C N 3.574 123.029 119.300 0.257 0.000 2.492 277 C HA 0.422 4.883 4.460 0.001 0.000 0.284 277 C C -2.285 172.926 174.990 0.368 0.000 1.082 277 C CA -1.290 57.983 59.018 0.425 0.000 1.555 277 C CB 0.260 28.262 27.740 0.437 0.000 1.798 277 C HN 0.117 nan 8.230 nan 0.000 0.413 278 P HA 0.136 nan 4.420 nan 0.000 0.269 278 P C -1.827 175.586 177.300 0.189 0.000 1.209 278 P CA -0.755 62.528 63.100 0.306 0.000 0.776 278 P CB 0.391 32.274 31.700 0.305 0.000 0.876 279 P HA -0.212 nan 4.420 nan 0.000 0.216 279 P C 1.477 178.921 177.300 0.240 0.000 1.150 279 P CA 1.848 65.027 63.100 0.132 0.000 0.837 279 P CB -0.462 31.232 31.700 -0.010 0.000 0.786 280 S N -0.634 115.123 115.700 0.095 0.000 2.382 280 S HA -0.179 4.292 4.470 0.001 0.000 0.228 280 S C 2.017 176.849 174.600 0.386 0.000 1.027 280 S CA 2.121 60.401 58.200 0.133 0.000 0.991 280 S CB -2.169 60.945 63.200 -0.143 0.000 0.823 280 S HN 0.358 nan 8.310 nan 0.000 0.469 281 T N 0.356 115.082 114.554 0.286 0.000 2.777 281 T HA 0.018 4.369 4.350 0.001 0.000 0.266 281 T C 1.812 176.693 174.700 0.302 0.000 1.040 281 T CA 1.142 63.430 62.100 0.313 0.000 1.141 281 T CB -1.027 67.957 68.868 0.193 0.000 0.868 281 T HN 0.243 nan 8.240 nan 0.000 0.444 282 V N 0.490 120.558 119.914 0.258 0.000 2.295 282 V HA -0.026 4.095 4.120 0.001 0.000 0.246 282 V C 2.426 178.608 176.094 0.148 0.000 1.049 282 V CA 1.628 64.039 62.300 0.185 0.000 1.024 282 V CB -0.992 30.882 31.823 0.085 0.000 0.648 282 V HN 0.367 nan 8.190 nan 0.000 0.447 283 F N 0.719 120.769 119.950 0.167 0.000 2.234 283 F HA -0.067 4.460 4.527 0.002 0.000 0.299 283 F C 2.417 178.333 175.800 0.193 0.000 1.087 283 F CA 1.198 59.298 58.000 0.167 0.000 1.340 283 F CB -0.775 38.304 39.000 0.132 0.000 1.031 283 F HN 0.069 nan 8.300 nan 0.000 0.500 284 A N 0.082 123.160 122.820 0.431 0.000 1.892 284 A HA -0.187 4.133 4.320 0.001 0.000 0.218 284 A C 2.434 180.155 177.584 0.228 0.000 1.188 284 A CA 2.071 54.256 52.037 0.247 0.000 0.631 284 A CB -1.352 17.777 19.000 0.215 0.000 0.822 284 A HN 0.326 nan 8.150 nan 0.000 0.447 285 A N -1.568 121.382 122.820 0.217 0.000 1.858 285 A HA -0.092 4.229 4.320 0.001 0.000 0.216 285 A C 2.185 179.830 177.584 0.102 0.000 1.190 285 A CA 1.716 53.878 52.037 0.208 0.000 0.617 285 A CB -0.929 18.235 19.000 0.273 0.000 0.827 285 A HN 0.763 nan 8.150 nan 0.000 0.443 286 Y N 1.582 121.743 120.300 -0.232 0.000 2.128 286 Y HA -0.237 4.314 4.550 0.001 0.000 0.284 286 Y C 2.134 177.870 175.900 -0.274 0.000 1.154 286 Y CA 2.188 59.893 58.100 -0.659 0.000 1.149 286 Y CB -0.321 37.671 38.460 -0.779 0.000 0.976 286 Y HN 0.327 nan 8.280 nan 0.000 0.505 287 N N -0.868 117.727 118.700 -0.176 0.000 2.244 287 N HA -0.190 4.550 4.740 0.001 0.000 0.183 287 N C 1.433 176.752 175.510 -0.318 0.000 1.016 287 N CA 1.493 54.386 53.050 -0.263 0.000 0.866 287 N CB -0.677 37.731 38.487 -0.132 0.000 0.980 287 N HN 0.450 nan 8.380 nan 0.000 0.430 288 Y N -0.373 119.839 120.300 -0.148 0.000 2.544 288 Y HA 0.049 4.600 4.550 0.001 0.000 0.286 288 Y C 0.272 176.103 175.900 -0.115 0.000 1.141 288 Y CA -0.410 57.610 58.100 -0.134 0.000 1.299 288 Y CB -0.489 37.895 38.460 -0.128 0.000 1.030 288 Y HN 0.018 nan 8.280 nan 0.000 0.543 289 Y N 0.739 120.974 120.300 -0.110 0.000 2.721 289 Y HA 0.158 4.709 4.550 0.001 0.000 0.329 289 Y C 1.196 177.039 175.900 -0.093 0.000 1.211 289 Y CA -0.283 57.764 58.100 -0.087 0.000 1.512 289 Y CB 0.803 39.165 38.460 -0.164 0.000 1.249 289 Y HN 0.082 nan 8.280 nan 0.000 0.549 290 A N 4.671 127.183 122.820 -0.514 0.000 2.238 290 A HA 0.314 4.635 4.320 0.001 0.000 0.210 290 A C 1.136 178.579 177.584 -0.236 0.000 1.179 290 A CA 0.553 52.419 52.037 -0.285 0.000 0.827 290 A CB -0.597 18.269 19.000 -0.222 0.000 0.856 290 A HN 0.854 nan 8.150 nan 0.000 0.488 291 G N -0.139 108.468 108.800 -0.321 0.000 2.511 291 G HA2 0.520 4.480 3.960 0.001 0.000 0.316 291 G HA3 0.520 4.480 3.960 0.001 0.000 0.316 291 G C -2.984 172.049 174.900 0.222 0.000 1.210 291 G CA -1.777 43.339 45.100 0.027 0.000 0.969 291 G HN 0.042 nan 8.290 nan 0.000 0.492 292 P HA 0.183 nan 4.420 nan 0.000 0.265 292 P C -0.616 176.853 177.300 0.282 0.000 1.193 292 P CA 0.323 63.539 63.100 0.194 0.000 0.765 292 P CB 0.488 32.281 31.700 0.154 0.000 0.823 293 K N 0.953 121.491 120.400 0.231 0.000 2.546 293 K HA 0.644 4.965 4.320 0.001 0.000 0.264 293 K C -1.198 175.564 176.600 0.271 0.000 0.937 293 K CA -0.966 55.470 56.287 0.248 0.000 0.833 293 K CB 2.362 34.938 32.500 0.128 0.000 1.378 293 K HN 0.304 nan 8.250 nan 0.000 0.432 294 E N 1.731 122.092 120.200 0.269 0.000 2.367 294 E HA 0.509 4.860 4.350 0.001 0.000 0.273 294 E C -1.459 175.138 176.600 -0.006 0.000 0.903 294 E CA -1.043 55.455 56.400 0.163 0.000 0.764 294 E CB 3.035 32.778 29.700 0.071 0.000 1.252 294 E HN 0.549 nan 8.360 nan 0.000 0.446 295 I N 1.049 121.468 120.570 -0.251 0.000 2.582 295 I HA 0.377 4.547 4.170 0.001 0.000 0.292 295 I C -1.214 174.703 176.117 -0.332 0.000 1.066 295 I CA -0.843 60.157 61.300 -0.500 0.000 1.053 295 I CB 1.084 38.336 38.000 -1.246 0.000 1.241 295 I HN 0.298 nan 8.210 nan 0.000 0.421 296 R N 7.923 128.246 120.500 -0.294 0.000 2.229 296 R HA 0.537 4.878 4.340 0.001 0.000 0.328 296 R C -1.045 174.949 176.300 -0.509 0.000 1.009 296 R CA -0.521 55.361 56.100 -0.364 0.000 0.864 296 R CB 1.005 31.148 30.300 -0.261 0.000 1.085 296 R HN 0.580 nan 8.270 nan 0.000 0.453 297 I N 3.909 124.148 120.570 -0.550 0.000 2.354 297 I HA 0.252 4.423 4.170 0.001 0.000 0.292 297 I C -0.567 175.211 176.117 -0.566 0.000 0.989 297 I CA -0.767 60.293 61.300 -0.400 0.000 1.188 297 I CB 0.917 38.809 38.000 -0.179 0.000 1.342 297 I HN 0.366 nan 8.210 nan 0.000 0.457 298 Y N 7.246 127.502 120.300 -0.074 0.000 2.575 298 Y HA 0.320 4.871 4.550 0.002 0.000 0.326 298 Y C -1.880 173.968 175.900 -0.087 0.000 0.979 298 Y CA -2.208 55.852 58.100 -0.067 0.000 1.286 298 Y CB 0.709 39.137 38.460 -0.054 0.000 1.093 298 Y HN 0.451 nan 8.280 nan 0.000 0.501 299 P HA -0.121 nan 4.420 nan 0.000 0.221 299 P C 0.346 177.472 177.300 -0.291 0.000 1.150 299 P CA 1.564 64.503 63.100 -0.267 0.000 0.800 299 P CB 0.161 31.561 31.700 -0.501 0.000 0.787 300 Y N -1.696 118.729 120.300 0.207 0.000 2.467 300 Y HA 0.229 4.780 4.550 0.001 0.000 0.250 300 Y C 0.526 176.507 175.900 0.136 0.000 1.155 300 Y CA -0.591 57.613 58.100 0.173 0.000 1.249 300 Y CB -0.909 37.603 38.460 0.087 0.000 1.146 300 Y HN -0.097 nan 8.280 nan 0.000 0.524 301 N N 0.442 119.262 118.700 0.201 0.000 2.509 301 N HA 0.080 4.821 4.740 0.001 0.000 0.287 301 N C 0.169 175.763 175.510 0.140 0.000 1.121 301 N CA -0.427 52.704 53.050 0.136 0.000 0.977 301 N CB 0.670 39.192 38.487 0.058 0.000 1.167 301 N HN 0.082 nan 8.380 nan 0.000 0.476 302 N N 0.167 118.944 118.700 0.129 0.000 2.577 302 N HA 0.003 4.744 4.740 0.001 0.000 0.296 302 N C 0.818 176.418 175.510 0.149 0.000 1.357 302 N CA 0.032 53.178 53.050 0.161 0.000 0.896 302 N CB 0.031 38.608 38.487 0.149 0.000 1.102 302 N HN 0.573 nan 8.380 nan 0.000 0.506 303 H N 0.470 119.572 119.070 0.052 0.000 2.521 303 H HA -0.019 4.537 4.556 0.001 0.000 0.286 303 H C 1.608 176.926 175.328 -0.017 0.000 1.034 303 H CA 1.584 57.648 56.048 0.026 0.000 1.278 303 H CB 0.059 29.826 29.762 0.007 0.000 1.386 303 H HN 0.495 nan 8.280 nan 0.000 0.567 304 E N 0.490 120.649 120.200 -0.067 0.000 2.265 304 E HA -0.066 4.285 4.350 0.001 0.000 0.196 304 E C 1.446 177.927 176.600 -0.197 0.000 0.996 304 E CA 0.882 57.194 56.400 -0.145 0.000 0.832 304 E CB -0.718 28.933 29.700 -0.081 0.000 0.756 304 E HN 0.538 nan 8.360 nan 0.000 0.491 305 G N 0.459 109.162 108.800 -0.162 0.000 2.566 305 G HA2 -0.351 3.610 3.960 0.001 0.000 0.280 305 G HA3 -0.351 3.610 3.960 0.001 0.000 0.280 305 G C 0.909 175.544 174.900 -0.442 0.000 1.225 305 G CA 0.811 45.793 45.100 -0.197 0.000 0.966 305 G HN 0.641 nan 8.290 nan 0.000 0.560 306 G N 0.610 108.923 108.800 -0.811 0.000 2.920 306 G HA2 0.501 4.461 3.960 0.001 0.000 0.208 306 G HA3 0.501 4.461 3.960 0.001 0.000 0.208 306 G C 1.862 176.480 174.900 -0.468 0.000 1.159 306 G CA 1.535 45.831 45.100 -1.340 0.000 0.784 306 G HN 2.501 nan 8.290 nan 0.000 0.535 307 G N 0.705 109.329 108.800 -0.292 0.000 2.627 307 G HA2 -0.381 3.580 3.960 0.001 0.000 0.312 307 G HA3 -0.381 3.580 3.960 0.001 0.000 0.312 307 G C 1.513 176.338 174.900 -0.125 0.000 1.299 307 G CA 0.828 45.831 45.100 -0.161 0.000 0.989 307 G HN 0.488 nan 8.290 nan 0.000 0.547 308 S N -0.002 115.651 115.700 -0.078 0.000 2.399 308 S HA -0.018 4.453 4.470 0.001 0.000 0.231 308 S C 2.082 176.614 174.600 -0.113 0.000 1.022 308 S CA 2.118 60.242 58.200 -0.126 0.000 0.983 308 S CB -0.331 62.786 63.200 -0.137 0.000 0.803 308 S HN 0.432 nan 8.310 nan 0.000 0.480 309 F N 1.737 121.624 119.950 -0.104 0.000 2.126 309 F HA -0.173 4.355 4.527 0.001 0.000 0.299 309 F C 2.724 178.520 175.800 -0.006 0.000 1.096 309 F CA 1.504 59.483 58.000 -0.035 0.000 1.255 309 F CB -0.562 38.428 39.000 -0.017 0.000 0.997 309 F HN 0.166 nan 8.300 nan 0.000 0.479 310 Q N 0.579 120.442 119.800 0.106 0.000 2.167 310 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 310 Q C 2.072 178.082 176.000 0.017 0.000 0.970 310 Q CA 1.554 57.413 55.803 0.093 0.000 0.855 310 Q CB -0.467 28.270 28.738 -0.002 0.000 0.911 310 Q HN 0.320 nan 8.270 nan 0.000 0.438 311 A N -0.497 122.260 122.820 -0.105 0.000 1.877 311 A HA -0.146 4.175 4.320 0.001 0.000 0.216 311 A C 2.255 179.841 177.584 0.003 0.000 1.186 311 A CA 1.701 53.595 52.037 -0.239 0.000 0.620 311 A CB -0.939 17.725 19.000 -0.560 0.000 0.822 311 A HN 0.269 nan 8.150 nan 0.000 0.443 312 V N 0.420 120.356 119.914 0.036 0.000 2.287 312 V HA -0.244 3.877 4.120 0.001 0.000 0.248 312 V C 2.566 178.744 176.094 0.141 0.000 1.053 312 V CA 2.205 64.559 62.300 0.090 0.000 1.027 312 V CB -0.770 31.066 31.823 0.022 0.000 0.646 312 V HN 0.521 nan 8.190 nan 0.000 0.447 313 E N -0.093 120.196 120.200 0.147 0.000 2.110 313 E HA -0.243 4.108 4.350 0.001 0.000 0.193 313 E C 2.252 178.974 176.600 0.204 0.000 0.988 313 E CA 1.290 57.791 56.400 0.169 0.000 0.804 313 E CB -0.279 29.514 29.700 0.154 0.000 0.745 313 E HN 0.702 nan 8.360 nan 0.000 0.458 314 Q N 0.083 120.005 119.800 0.204 0.000 2.079 314 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 314 Q C 2.377 178.641 176.000 0.441 0.000 0.974 314 Q CA 1.058 57.043 55.803 0.303 0.000 0.840 314 Q CB 0.045 28.987 28.738 0.340 0.000 0.898 314 Q HN 0.080 nan 8.270 nan 0.000 0.430 315 V N 1.363 121.516 119.914 0.400 0.000 2.295 315 V HA -0.288 3.833 4.120 0.001 0.000 0.246 315 V C 2.031 178.313 176.094 0.314 0.000 1.049 315 V CA 1.836 64.371 62.300 0.392 0.000 1.024 315 V CB -0.407 31.577 31.823 0.268 0.000 0.648 315 V HN 0.305 nan 8.190 nan 0.000 0.447 316 K N -0.766 119.785 120.400 0.253 0.000 2.057 316 K HA -0.200 4.121 4.320 0.001 0.000 0.207 316 K C 2.108 178.834 176.600 0.210 0.000 1.049 316 K CA 1.918 58.327 56.287 0.203 0.000 0.931 316 K CB -0.385 32.219 32.500 0.172 0.000 0.714 316 K HN 0.463 nan 8.250 nan 0.000 0.440 317 F N 1.869 121.874 119.950 0.092 0.000 2.102 317 F HA -0.171 4.356 4.527 0.001 0.000 0.298 317 F C 1.773 177.561 175.800 -0.020 0.000 1.105 317 F CA 1.341 59.365 58.000 0.039 0.000 1.239 317 F CB -0.135 38.889 39.000 0.041 0.000 0.991 317 F HN -0.115 nan 8.300 nan 0.000 0.474 318 L N 0.208 121.468 121.223 0.062 0.000 2.072 318 L HA -0.185 4.156 4.340 0.001 0.000 0.205 318 L C 2.553 179.362 176.870 -0.102 0.000 1.079 318 L CA 1.595 56.342 54.840 -0.155 0.000 0.752 318 L CB -0.796 41.381 42.059 0.196 0.000 0.906 318 L HN 0.118 nan 8.230 nan 0.000 0.436 319 K N 1.022 121.495 120.400 0.121 0.000 2.020 319 K HA -0.294 4.027 4.320 0.001 0.000 0.212 319 K C 2.254 178.869 176.600 0.026 0.000 1.050 319 K CA 2.034 58.403 56.287 0.136 0.000 0.929 319 K CB -0.090 32.500 32.500 0.150 0.000 0.714 319 K HN 0.070 nan 8.250 nan 0.000 0.443 320 K N 0.373 120.745 120.400 -0.047 0.000 2.057 320 K HA -0.175 4.146 4.320 0.001 0.000 0.207 320 K C 2.221 178.709 176.600 -0.187 0.000 1.049 320 K CA 1.369 57.602 56.287 -0.090 0.000 0.931 320 K CB -0.191 32.259 32.500 -0.084 0.000 0.714 320 K HN 0.184 nan 8.250 nan 0.000 0.440 321 L N 0.355 121.330 121.223 -0.414 0.000 2.046 321 L HA -0.089 4.252 4.340 0.001 0.000 0.208 321 L C 1.438 178.139 176.870 -0.282 0.000 1.077 321 L CA 1.695 56.216 54.840 -0.530 0.000 0.747 321 L CB -0.308 41.169 42.059 -0.971 0.000 0.896 321 L HN 0.127 nan 8.230 nan 0.000 0.432 322 F N -0.439 119.473 119.950 -0.064 0.000 2.732 322 F HA 0.171 4.699 4.527 0.001 0.000 0.303 322 F C 2.013 177.799 175.800 -0.024 0.000 1.110 322 F CA 0.025 58.006 58.000 -0.031 0.000 1.355 322 F CB -0.600 38.395 39.000 -0.009 0.000 1.081 322 F HN 0.223 nan 8.300 nan 0.000 0.565 323 E N 0.285 120.559 120.200 0.123 0.000 2.340 323 E HA 0.077 4.428 4.350 0.001 0.000 0.194 323 E C 1.572 178.199 176.600 0.045 0.000 0.996 323 E CA 0.420 56.862 56.400 0.070 0.000 0.869 323 E CB 0.183 29.910 29.700 0.045 0.000 0.835 323 E HN 0.324 nan 8.360 nan 0.000 0.493 324 K N 0.000 120.416 120.400 0.027 0.000 2.780 324 K HA 0.000 4.321 4.320 0.001 0.000 0.191 324 K CA 0.000 56.295 56.287 0.013 0.000 0.838 324 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543