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 1w8x_1_C DATA FIRST_RESID 5 DATA SEQUENCE QQLTPAQQAA LRNQQAMAAN LQARQIVLQQ SYPVIQQVET QTFDPANRSV DATA SEQUENCE FDVTPANVGI VKGFLVKVTA AITNNHATEA VALTDFGPAN LVQRVIYYDP DATA SEQUENCE DNQRHTETSG WHLHFVNTAK QGAPFLSSMV TDSPIKYGDV MNVIDAPATI DATA SEQUENCE AAGATGELTM YYWVPLAYSE TDLTGAVLAN VPQSKQRLKL EFANNNTAFA DATA SEQUENCE AVGANPLEAI YQGAGAADCE FEEISYTVYQ SYLDQLPVGQ NGYILPLIDL DATA SEQUENCE STLYNLENSA QAGLTPNVDF VVQYANLYRY LSTIAVFDNG GSFNAGTDIN DATA SEQUENCE YLSQRTANFS DTRKLDPKTW AAQTRRRIAT DFPKGVYYCD NRDKPIYTLQ DATA SEQUENCE YGNVGFVVNP KTVNQNARLL MGYEYFTSRT ELVNA 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.001 176.000 0.001 0.000 1.003 5 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 5 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 6 Q N 0.623 120.424 119.800 0.001 0.000 2.451 6 Q HA -0.205 4.135 4.340 0.000 0.000 0.305 6 Q C -0.745 175.255 176.000 0.001 0.000 1.345 6 Q CA 0.363 56.166 55.803 0.001 0.000 0.854 6 Q CB -1.307 27.431 28.738 0.001 0.000 1.162 6 Q HN 0.279 nan 8.270 nan 0.000 0.440 7 L N 0.589 121.812 121.223 0.001 0.000 2.490 7 L HA 0.056 4.396 4.340 0.000 0.000 0.274 7 L C 1.238 178.108 176.870 0.001 0.000 1.201 7 L CA 1.134 55.975 54.840 0.001 0.000 0.869 7 L CB 0.359 42.418 42.059 0.001 0.000 1.123 7 L HN 0.075 nan 8.230 nan 0.000 0.484 8 T N 4.597 119.152 114.554 0.001 0.000 2.754 8 T HA 0.163 4.513 4.350 0.000 0.000 0.286 8 T C -1.373 173.328 174.700 0.001 0.000 0.997 8 T CA -0.797 61.304 62.100 0.001 0.000 0.982 8 T CB 0.678 69.547 68.868 0.001 0.000 1.027 8 T HN 0.543 nan 8.240 nan 0.000 0.529 9 P HA -0.134 nan 4.420 nan 0.000 0.215 9 P C 1.357 178.658 177.300 0.002 0.000 1.153 9 P CA 1.350 64.451 63.100 0.001 0.000 0.853 9 P CB -0.171 31.530 31.700 0.001 0.000 0.788 10 A N 0.371 123.192 122.820 0.002 0.000 1.877 10 A HA -0.240 4.080 4.320 0.000 0.000 0.216 10 A C 2.415 180.000 177.584 0.002 0.000 1.186 10 A CA 1.882 53.921 52.037 0.002 0.000 0.620 10 A CB -1.498 17.503 19.000 0.002 0.000 0.822 10 A HN 0.225 nan 8.150 nan 0.000 0.443 11 Q N -0.675 119.126 119.800 0.002 0.000 2.084 11 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 11 Q C 2.339 178.340 176.000 0.001 0.000 0.978 11 Q CA 1.663 57.467 55.803 0.002 0.000 0.844 11 Q CB -0.243 28.496 28.738 0.002 0.000 0.898 11 Q HN 0.783 nan 8.270 nan 0.000 0.426 12 Q N 0.341 120.142 119.800 0.001 0.000 2.050 12 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 12 Q C 2.216 178.217 176.000 0.001 0.000 0.980 12 Q CA 1.315 57.118 55.803 0.001 0.000 0.840 12 Q CB -0.266 28.473 28.738 0.001 0.000 0.898 12 Q HN 0.378 nan 8.270 nan 0.000 0.424 13 A N 1.380 124.201 122.820 0.001 0.000 1.908 13 A HA -0.169 4.151 4.320 0.000 0.000 0.218 13 A C 2.354 179.938 177.584 0.001 0.000 1.181 13 A CA 1.696 53.734 52.037 0.002 0.000 0.627 13 A CB -0.927 18.075 19.000 0.003 0.000 0.818 13 A HN 0.407 nan 8.150 nan 0.000 0.445 14 A N -0.359 122.462 122.820 0.001 0.000 1.873 14 A HA -0.091 4.229 4.320 0.000 0.000 0.218 14 A C 2.017 179.600 177.584 -0.002 0.000 1.193 14 A CA 1.894 53.931 52.037 0.000 0.000 0.629 14 A CB -0.699 18.302 19.000 0.001 0.000 0.826 14 A HN 0.431 nan 8.150 nan 0.000 0.447 15 L N -0.578 120.644 121.223 -0.001 0.000 2.042 15 L HA -0.143 4.197 4.340 0.000 0.000 0.210 15 L C 2.460 179.329 176.870 -0.002 0.000 1.076 15 L CA 1.885 56.724 54.840 -0.001 0.000 0.749 15 L CB -0.591 41.467 42.059 -0.000 0.000 0.893 15 L HN 0.314 nan 8.230 nan 0.000 0.432 16 R N -0.232 120.267 120.500 -0.002 0.000 2.310 16 R HA 0.002 4.342 4.340 0.000 0.000 0.202 16 R C 1.373 177.671 176.300 -0.004 0.000 0.933 16 R CA 0.683 56.781 56.100 -0.002 0.000 1.054 16 R CB -0.313 29.986 30.300 -0.001 0.000 0.985 16 R HN 0.614 nan 8.270 nan 0.000 0.489 17 N N -0.805 117.891 118.700 -0.006 0.000 2.463 17 N HA -0.108 4.632 4.740 0.000 0.000 0.183 17 N C 1.611 177.114 175.510 -0.012 0.000 1.064 17 N CA 0.051 53.095 53.050 -0.010 0.000 0.879 17 N CB -0.107 38.373 38.487 -0.010 0.000 1.148 17 N HN -0.013 nan 8.380 nan 0.000 0.451 18 Q N 0.124 119.918 119.800 -0.010 0.000 2.124 18 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 18 Q C 1.631 177.625 176.000 -0.010 0.000 0.977 18 Q CA 1.559 57.356 55.803 -0.010 0.000 0.850 18 Q CB 0.007 28.741 28.738 -0.007 0.000 0.901 18 Q HN 0.598 nan 8.270 nan 0.000 0.429 19 Q N -0.937 118.858 119.800 -0.008 0.000 2.187 19 Q HA -0.025 4.315 4.340 0.000 0.000 0.199 19 Q C 1.942 177.938 176.000 -0.008 0.000 0.957 19 Q CA 0.912 56.711 55.803 -0.006 0.000 0.857 19 Q CB 0.040 28.776 28.738 -0.004 0.000 0.929 19 Q HN 0.372 nan 8.270 nan 0.000 0.453 20 A N 0.834 123.648 122.820 -0.010 0.000 1.898 20 A HA -0.153 4.167 4.320 0.000 0.000 0.216 20 A C 2.054 179.627 177.584 -0.019 0.000 1.181 20 A CA 1.091 53.121 52.037 -0.013 0.000 0.620 20 A CB -0.296 18.695 19.000 -0.014 0.000 0.819 20 A HN 0.209 nan 8.150 nan 0.000 0.442 21 M N -0.311 119.276 119.600 -0.023 0.000 2.086 21 M HA -0.124 4.356 4.480 0.000 0.000 0.261 21 M C 2.531 178.816 176.300 -0.024 0.000 1.067 21 M CA 1.678 56.961 55.300 -0.030 0.000 1.116 21 M CB -1.463 31.119 32.600 -0.031 0.000 1.348 21 M HN 0.490 nan 8.290 nan 0.000 0.407 22 A N 0.085 122.895 122.820 -0.017 0.000 1.902 22 A HA 0.007 4.327 4.320 0.000 0.000 0.217 22 A C 2.418 179.995 177.584 -0.011 0.000 1.181 22 A CA 2.071 54.100 52.037 -0.013 0.000 0.623 22 A CB -0.890 18.105 19.000 -0.009 0.000 0.818 22 A HN 0.483 nan 8.150 nan 0.000 0.443 23 A N 0.286 123.100 122.820 -0.009 0.000 1.902 23 A HA -0.220 4.100 4.320 0.000 0.000 0.217 23 A C 1.963 179.543 177.584 -0.007 0.000 1.181 23 A CA 2.137 54.171 52.037 -0.005 0.000 0.623 23 A CB -0.794 18.204 19.000 -0.003 0.000 0.818 23 A HN 0.652 nan 8.150 nan 0.000 0.443 24 N N -0.289 118.402 118.700 -0.015 0.000 2.025 24 N HA -0.169 4.571 4.740 0.000 0.000 0.194 24 N C 1.603 177.100 175.510 -0.021 0.000 1.044 24 N CA 1.759 54.797 53.050 -0.021 0.000 0.851 24 N CB -0.367 38.098 38.487 -0.036 0.000 1.036 24 N HN 0.282 nan 8.380 nan 0.000 0.422 25 L N 1.253 122.462 121.223 -0.024 0.000 2.042 25 L HA -0.177 4.163 4.340 0.000 0.000 0.210 25 L C 2.347 179.210 176.870 -0.012 0.000 1.076 25 L CA 1.861 56.689 54.840 -0.021 0.000 0.749 25 L CB -1.206 40.840 42.059 -0.020 0.000 0.893 25 L HN 0.434 nan 8.230 nan 0.000 0.432 26 Q N -0.945 118.850 119.800 -0.008 0.000 2.084 26 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 26 Q C 2.121 178.121 176.000 0.000 0.000 0.978 26 Q CA 1.854 57.655 55.803 -0.003 0.000 0.844 26 Q CB -0.210 28.528 28.738 0.000 0.000 0.898 26 Q HN 0.649 nan 8.270 nan 0.000 0.426 27 A N 1.335 124.156 122.820 0.001 0.000 1.902 27 A HA -0.222 4.098 4.320 0.000 0.000 0.217 27 A C 2.140 179.724 177.584 0.001 0.000 1.181 27 A CA 1.537 53.578 52.037 0.006 0.000 0.623 27 A CB -0.702 18.303 19.000 0.009 0.000 0.818 27 A HN 0.437 nan 8.150 nan 0.000 0.443 28 R N -0.321 120.176 120.500 -0.007 0.000 2.073 28 R HA -0.198 4.142 4.340 0.000 0.000 0.234 28 R C 2.346 178.641 176.300 -0.008 0.000 1.134 28 R CA 1.951 58.044 56.100 -0.010 0.000 0.952 28 R CB -0.390 29.900 30.300 -0.017 0.000 0.850 28 R HN 0.709 nan 8.270 nan 0.000 0.433 29 Q N 0.079 119.876 119.800 -0.007 0.000 2.096 29 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 29 Q C 2.232 178.232 176.000 -0.001 0.000 0.982 29 Q CA 1.790 57.590 55.803 -0.005 0.000 0.850 29 Q CB -0.126 28.610 28.738 -0.004 0.000 0.901 29 Q HN 0.456 nan 8.270 nan 0.000 0.422 30 I N -0.186 120.386 120.570 0.003 0.000 2.252 30 I HA -0.234 3.936 4.170 0.000 0.000 0.245 30 I C 2.209 178.331 176.117 0.007 0.000 1.102 30 I CA 0.684 61.989 61.300 0.008 0.000 1.385 30 I CB -0.177 37.831 38.000 0.014 0.000 1.064 30 I HN 0.040 nan 8.210 nan 0.000 0.414 31 V N 1.195 121.110 119.914 0.001 0.000 2.287 31 V HA -0.288 3.832 4.120 0.000 0.000 0.248 31 V C 2.393 178.482 176.094 -0.009 0.000 1.053 31 V CA 1.796 64.091 62.300 -0.007 0.000 1.027 31 V CB -0.438 31.376 31.823 -0.016 0.000 0.646 31 V HN 0.361 nan 8.190 nan 0.000 0.447 32 L N -0.585 120.631 121.223 -0.012 0.000 2.083 32 L HA -0.232 4.108 4.340 0.000 0.000 0.209 32 L C 2.662 179.524 176.870 -0.014 0.000 1.083 32 L CA 1.650 56.478 54.840 -0.021 0.000 0.752 32 L CB -0.581 41.465 42.059 -0.023 0.000 0.899 32 L HN 0.414 nan 8.230 nan 0.000 0.433 33 Q N -0.895 118.903 119.800 -0.002 0.000 2.187 33 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 33 Q C 2.166 178.181 176.000 0.025 0.000 0.957 33 Q CA 0.802 56.610 55.803 0.009 0.000 0.857 33 Q CB 0.057 28.800 28.738 0.009 0.000 0.929 33 Q HN 0.509 nan 8.270 nan 0.000 0.453 34 Q N 0.466 120.281 119.800 0.025 0.000 2.204 34 Q HA 0.036 4.376 4.340 0.000 0.000 0.198 34 Q C 1.314 177.345 176.000 0.052 0.000 0.946 34 Q CA 0.569 56.395 55.803 0.037 0.000 0.859 34 Q CB 0.190 28.947 28.738 0.031 0.000 0.946 34 Q HN 0.259 nan 8.270 nan 0.000 0.474 35 S N -0.504 115.220 115.700 0.040 0.000 2.645 35 S HA 0.341 4.811 4.470 0.000 0.000 0.266 35 S C -0.645 174.017 174.600 0.104 0.000 1.258 35 S CA -0.655 57.578 58.200 0.055 0.000 0.990 35 S CB 0.886 64.094 63.200 0.013 0.000 0.967 35 S HN 0.196 nan 8.310 nan 0.000 0.556 36 Y N 1.851 122.133 120.300 -0.030 0.000 2.376 36 Y HA 0.519 5.069 4.550 0.000 0.000 0.340 36 Y C -2.557 173.293 175.900 -0.084 0.000 0.965 36 Y CA -2.271 55.801 58.100 -0.047 0.000 1.078 36 Y CB 1.950 40.387 38.460 -0.038 0.000 1.193 36 Y HN 0.566 nan 8.280 nan 0.000 0.452 37 P HA 0.198 nan 4.420 nan 0.000 0.271 37 P C -1.267 175.804 177.300 -0.382 0.000 1.216 37 P CA 0.126 62.975 63.100 -0.418 0.000 0.776 37 P CB 1.952 33.401 31.700 -0.417 0.000 0.881 38 V N 4.375 124.030 119.914 -0.432 0.000 2.841 38 V HA 0.477 4.597 4.120 0.000 0.000 0.310 38 V C -0.043 175.809 176.094 -0.403 0.000 1.090 38 V CA -0.739 61.303 62.300 -0.431 0.000 0.930 38 V CB 2.475 33.876 31.823 -0.704 0.000 1.014 38 V HN 0.534 nan 8.190 nan 0.000 0.425 39 I N 4.196 124.679 120.570 -0.145 0.000 2.478 39 I HA 0.638 4.808 4.170 0.000 0.000 0.287 39 I C -0.843 175.375 176.117 0.168 0.000 1.042 39 I CA -0.096 61.221 61.300 0.028 0.000 1.067 39 I CB 1.584 39.604 38.000 0.033 0.000 1.233 39 I HN 0.933 nan 8.210 nan 0.000 0.431 40 Q N 5.768 125.758 119.800 0.317 0.000 2.379 40 Q HA 0.386 4.726 4.340 0.000 0.000 0.278 40 Q C -1.371 174.855 176.000 0.376 0.000 1.068 40 Q CA -0.940 55.081 55.803 0.363 0.000 0.816 40 Q CB 1.933 30.853 28.738 0.304 0.000 1.387 40 Q HN 0.672 nan 8.270 nan 0.000 0.413 41 Q N 1.199 121.146 119.800 0.244 0.000 2.330 41 Q HA 0.106 4.446 4.340 0.000 0.000 0.279 41 Q C -0.559 175.444 176.000 0.005 0.000 1.024 41 Q CA 0.133 55.851 55.803 -0.141 0.000 0.900 41 Q CB 1.086 29.670 28.738 -0.256 0.000 1.221 41 Q HN 0.707 nan 8.270 nan 0.000 0.396 42 V N 2.962 122.874 119.914 -0.004 0.000 2.908 42 V HA 0.191 4.311 4.120 0.000 0.000 0.240 42 V C 0.182 176.295 176.094 0.031 0.000 1.117 42 V CA 0.959 63.297 62.300 0.064 0.000 1.133 42 V CB 0.428 32.328 31.823 0.129 0.000 0.857 42 V HN 0.927 nan 8.190 nan 0.000 0.478 43 E N -1.070 119.135 120.200 0.008 0.000 2.388 43 E HA 0.407 4.757 4.350 0.000 0.000 0.282 43 E C -1.653 174.925 176.600 -0.037 0.000 1.026 43 E CA -0.345 56.067 56.400 0.019 0.000 0.820 43 E CB 2.219 31.984 29.700 0.109 0.000 1.226 43 E HN 0.157 nan 8.360 nan 0.000 0.432 44 T N 2.561 117.024 114.554 -0.150 0.000 2.912 44 T HA 0.495 4.845 4.350 0.000 0.000 0.299 44 T C -1.295 173.124 174.700 -0.467 0.000 1.052 44 T CA -0.626 61.283 62.100 -0.319 0.000 0.996 44 T CB 1.748 70.492 68.868 -0.206 0.000 1.070 44 T HN 0.458 nan 8.240 nan 0.000 0.465 45 Q N 0.784 120.091 119.800 -0.822 0.000 2.353 45 Q HA 0.583 4.923 4.340 0.000 0.000 0.275 45 Q C -1.662 174.060 176.000 -0.463 0.000 1.029 45 Q CA -0.605 54.834 55.803 -0.607 0.000 0.848 45 Q CB 2.144 30.474 28.738 -0.680 0.000 1.390 45 Q HN 0.646 nan 8.270 nan 0.000 0.401 46 T N 3.600 118.034 114.554 -0.199 0.000 2.824 46 T HA 0.771 5.121 4.350 0.000 0.000 0.282 46 T C -1.223 173.476 174.700 -0.002 0.000 0.993 46 T CA -0.372 61.623 62.100 -0.176 0.000 0.967 46 T CB 0.359 69.132 68.868 -0.158 0.000 0.960 46 T HN 0.458 nan 8.240 nan 0.000 0.441 47 F N -0.204 119.637 119.950 -0.182 0.000 2.779 47 F HA 0.733 5.260 4.527 0.000 0.000 0.316 47 F C -1.594 174.172 175.800 -0.057 0.000 1.164 47 F CA -1.319 56.640 58.000 -0.068 0.000 0.924 47 F CB 1.145 40.167 39.000 0.038 0.000 1.348 47 F HN 0.301 nan 8.300 nan 0.000 0.467 48 D N 2.280 122.760 120.400 0.133 0.000 2.349 48 D HA 0.367 5.007 4.640 0.000 0.000 0.232 48 D C -1.894 174.559 176.300 0.255 0.000 1.071 48 D CA -2.617 51.418 54.000 0.058 0.000 0.832 48 D CB 2.246 43.100 40.800 0.090 0.000 1.086 48 D HN 0.324 nan 8.370 nan 0.000 0.504 49 P HA -0.076 nan 4.420 nan 0.000 0.228 49 P C 0.881 178.302 177.300 0.202 0.000 1.151 49 P CA 0.412 63.676 63.100 0.274 0.000 0.770 49 P CB 0.264 31.981 31.700 0.030 0.000 0.786 50 A N -0.077 122.850 122.820 0.179 0.000 2.066 50 A HA -0.112 4.208 4.320 0.000 0.000 0.218 50 A C 2.069 179.725 177.584 0.121 0.000 1.157 50 A CA 1.145 53.273 52.037 0.150 0.000 0.670 50 A CB -0.740 18.344 19.000 0.141 0.000 0.804 50 A HN 0.144 nan 8.150 nan 0.000 0.453 51 N N -1.022 117.760 118.700 0.138 0.000 2.349 51 N HA 0.081 4.821 4.740 0.000 0.000 0.180 51 N C 0.753 176.303 175.510 0.066 0.000 1.024 51 N CA 0.658 53.769 53.050 0.102 0.000 0.869 51 N CB 0.113 38.672 38.487 0.119 0.000 1.022 51 N HN 0.518 nan 8.380 nan 0.000 0.433 52 R N -0.176 120.384 120.500 0.100 0.000 2.561 52 R HA 0.229 4.569 4.340 0.000 0.000 0.266 52 R C -0.687 175.612 176.300 -0.002 0.000 1.091 52 R CA -0.044 56.022 56.100 -0.058 0.000 0.927 52 R CB 0.881 31.040 30.300 -0.236 0.000 1.240 52 R HN 0.098 nan 8.270 nan 0.000 0.449 53 S N 1.081 116.752 115.700 -0.048 0.000 2.733 53 S HA 0.209 4.679 4.470 0.000 0.000 0.247 53 S C -0.230 174.457 174.600 0.146 0.000 1.043 53 S CA -0.234 58.067 58.200 0.168 0.000 1.066 53 S CB 0.827 64.151 63.200 0.206 0.000 1.045 53 S HN 0.164 nan 8.310 nan 0.000 0.586 54 V N 2.706 122.492 119.914 -0.213 0.000 2.417 54 V HA 0.644 4.764 4.120 0.000 0.000 0.291 54 V C -1.341 174.447 176.094 -0.511 0.000 1.024 54 V CA -0.554 61.634 62.300 -0.187 0.000 0.861 54 V CB 0.966 32.689 31.823 -0.168 0.000 0.985 54 V HN 0.405 nan 8.190 nan 0.000 0.436 55 F N 2.083 121.971 119.950 -0.104 0.000 2.556 55 F HA 0.473 5.000 4.527 0.000 0.000 0.314 55 F C -0.071 175.649 175.800 -0.133 0.000 1.106 55 F CA -0.838 57.100 58.000 -0.104 0.000 0.911 55 F CB 1.918 40.882 39.000 -0.060 0.000 1.190 55 F HN 0.385 nan 8.300 nan 0.000 0.448 56 D N 3.171 123.590 120.400 0.033 0.000 2.427 56 D HA 0.360 5.000 4.640 0.000 0.000 0.226 56 D C -0.964 175.337 176.300 0.001 0.000 1.076 56 D CA -0.068 53.915 54.000 -0.028 0.000 0.849 56 D CB 1.427 42.187 40.800 -0.066 0.000 1.052 56 D HN 0.198 nan 8.370 nan 0.000 0.515 57 V N 3.308 123.197 119.914 -0.043 0.000 2.546 57 V HA 0.293 4.413 4.120 0.000 0.000 0.284 57 V C 0.796 176.849 176.094 -0.068 0.000 1.050 57 V CA -0.331 61.949 62.300 -0.033 0.000 0.981 57 V CB 1.665 33.432 31.823 -0.095 0.000 0.990 57 V HN 0.503 nan 8.190 nan 0.000 0.474 58 T N 6.677 121.215 114.554 -0.026 0.000 2.929 58 T HA 0.363 4.713 4.350 0.000 0.000 0.331 58 T C -2.341 172.363 174.700 0.005 0.000 1.120 58 T CA -0.879 61.205 62.100 -0.027 0.000 0.973 58 T CB 0.964 69.824 68.868 -0.013 0.000 1.036 58 T HN 0.488 nan 8.240 nan 0.000 0.502 59 P HA 0.318 nan 4.420 nan 0.000 0.269 59 P C -0.531 176.826 177.300 0.094 0.000 1.215 59 P CA -0.444 62.734 63.100 0.129 0.000 0.780 59 P CB 0.456 32.327 31.700 0.285 0.000 0.898 60 A N 2.271 125.142 122.820 0.084 0.000 2.388 60 A HA 0.223 4.543 4.320 0.000 0.000 0.257 60 A C 0.138 177.702 177.584 -0.033 0.000 1.095 60 A CA -0.291 51.751 52.037 0.008 0.000 0.791 60 A CB -0.274 18.710 19.000 -0.026 0.000 1.029 60 A HN 0.468 nan 8.150 nan 0.000 0.489 61 N N 1.204 119.881 118.700 -0.037 0.000 2.602 61 N HA 0.427 5.168 4.740 0.000 0.000 0.238 61 N C -1.246 174.205 175.510 -0.098 0.000 1.084 61 N CA 0.172 53.197 53.050 -0.042 0.000 0.952 61 N CB 0.900 39.383 38.487 -0.007 0.000 1.244 61 N HN 0.307 nan 8.380 nan 0.000 0.512 62 V N 0.318 120.112 119.914 -0.200 0.000 2.711 62 V HA 0.623 4.743 4.120 0.000 0.000 0.304 62 V C 0.828 176.782 176.094 -0.234 0.000 1.097 62 V CA -0.657 61.487 62.300 -0.261 0.000 0.906 62 V CB 1.331 32.865 31.823 -0.481 0.000 1.015 62 V HN 0.783 nan 8.190 nan 0.000 0.427 63 G N 4.903 113.653 108.800 -0.083 0.000 2.582 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.300 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.300 63 G C -0.121 174.770 174.900 -0.016 0.000 1.300 63 G CA 0.484 45.565 45.100 -0.031 0.000 0.959 63 G HN 0.843 nan 8.290 nan 0.000 0.548 64 I N 0.658 121.241 120.570 0.023 0.000 2.325 64 I HA 0.353 4.523 4.170 0.000 0.000 0.291 64 I C 0.456 176.608 176.117 0.058 0.000 1.019 64 I CA -0.638 60.676 61.300 0.023 0.000 1.302 64 I CB 1.460 39.463 38.000 0.006 0.000 1.401 64 I HN 0.302 nan 8.210 nan 0.000 0.485 65 V N 7.600 127.521 119.914 0.012 0.000 2.432 65 V HA 0.171 4.291 4.120 0.000 0.000 0.275 65 V C 0.811 176.842 176.094 -0.106 0.000 1.043 65 V CA -0.302 61.969 62.300 -0.048 0.000 0.925 65 V CB 1.226 32.982 31.823 -0.111 0.000 0.985 65 V HN 0.743 nan 8.190 nan 0.000 0.466 66 K N 2.794 123.131 120.400 -0.105 0.000 2.308 66 K HA 0.483 4.803 4.320 0.000 0.000 0.197 66 K C 0.803 177.301 176.600 -0.170 0.000 1.049 66 K CA 0.708 56.972 56.287 -0.038 0.000 0.991 66 K CB 0.662 33.227 32.500 0.108 0.000 0.836 66 K HN 0.934 nan 8.250 nan 0.000 0.500 67 G N -0.173 108.297 108.800 -0.550 0.000 2.315 67 G HA2 0.344 4.304 3.960 0.000 0.000 0.294 67 G HA3 0.344 4.304 3.960 0.000 0.000 0.294 67 G C -1.951 172.069 174.900 -1.466 0.000 1.300 67 G CA -1.061 43.358 45.100 -1.135 0.000 0.843 67 G HN -0.012 nan 8.290 nan 0.000 0.527 68 F N -0.517 118.845 119.950 -0.980 0.000 2.547 68 F HA 0.672 5.199 4.527 0.000 0.000 0.316 68 F C -0.223 175.466 175.800 -0.185 0.000 1.121 68 F CA -0.847 56.923 58.000 -0.383 0.000 0.911 68 F CB 2.356 41.229 39.000 -0.211 0.000 1.179 68 F HN 0.423 nan 8.300 nan 0.000 0.443 69 L N 4.369 125.862 121.223 0.451 0.000 2.272 69 L HA 0.719 5.059 4.340 0.000 0.000 0.289 69 L C -1.048 176.159 176.870 0.561 0.000 1.032 69 L CA -0.518 54.713 54.840 0.652 0.000 0.810 69 L CB 1.150 43.629 42.059 0.699 0.000 1.205 69 L HN 0.408 nan 8.230 nan 0.000 0.422 70 V N 5.638 125.844 119.914 0.486 0.000 2.357 70 V HA 0.392 4.512 4.120 0.000 0.000 0.284 70 V C 0.057 176.313 176.094 0.270 0.000 1.018 70 V CA -0.821 61.699 62.300 0.365 0.000 0.841 70 V CB 1.166 33.139 31.823 0.251 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.437 71 K N 4.286 124.756 120.400 0.117 0.000 2.201 71 K HA 0.677 4.997 4.320 0.000 0.000 0.278 71 K C -1.328 175.239 176.600 -0.055 0.000 1.027 71 K CA -0.345 55.724 56.287 -0.363 0.000 0.909 71 K CB 1.488 33.842 32.500 -0.244 0.000 1.062 71 K HN 0.498 nan 8.250 nan 0.000 0.465 72 V N 3.670 123.536 119.914 -0.080 0.000 2.577 72 V HA 0.333 4.453 4.120 0.000 0.000 0.303 72 V C -0.285 175.825 176.094 0.027 0.000 1.042 72 V CA -0.827 61.537 62.300 0.107 0.000 0.872 72 V CB 1.638 33.655 31.823 0.323 0.000 0.998 72 V HN 1.022 nan 8.190 nan 0.000 0.423 73 T N 1.381 115.937 114.554 0.003 0.000 2.924 73 T HA 0.977 5.327 4.350 0.000 0.000 0.291 73 T C -0.463 174.236 174.700 -0.003 0.000 1.045 73 T CA -0.446 61.658 62.100 0.007 0.000 1.015 73 T CB 2.365 71.227 68.868 -0.010 0.000 1.103 73 T HN 1.448 nan 8.240 nan 0.000 0.496 74 A N 0.363 123.217 122.820 0.057 0.000 2.612 74 A HA 0.897 5.217 4.320 0.000 0.000 0.293 74 A C -1.110 176.552 177.584 0.130 0.000 1.075 74 A CA -0.732 51.366 52.037 0.103 0.000 0.680 74 A CB 1.096 20.263 19.000 0.277 0.000 1.279 74 A HN 1.732 nan 8.150 nan 0.000 0.411 75 A N 0.992 123.897 122.820 0.142 0.000 2.330 75 A HA 0.797 5.117 4.320 0.000 0.000 0.313 75 A C -0.907 176.751 177.584 0.123 0.000 1.124 75 A CA -0.292 51.803 52.037 0.097 0.000 0.774 75 A CB 0.513 19.540 19.000 0.045 0.000 1.198 75 A HN 0.796 nan 8.150 nan 0.000 0.465 76 I N 1.591 122.183 120.570 0.037 0.000 2.509 76 I HA 0.429 4.599 4.170 0.000 0.000 0.293 76 I C -0.324 175.714 176.117 -0.131 0.000 1.020 76 I CA -0.292 60.973 61.300 -0.059 0.000 1.088 76 I CB 2.731 40.668 38.000 -0.104 0.000 1.267 76 I HN 0.578 nan 8.210 nan 0.000 0.430 77 T N 4.002 118.458 114.554 -0.164 0.000 2.807 77 T HA 0.274 4.624 4.350 0.000 0.000 0.279 77 T C -0.398 174.148 174.700 -0.257 0.000 0.993 77 T CA -0.602 61.395 62.100 -0.171 0.000 0.970 77 T CB 1.150 69.957 68.868 -0.101 0.000 0.950 77 T HN 0.416 nan 8.240 nan 0.000 0.441 78 N N 2.760 121.319 118.700 -0.234 0.000 2.485 78 N HA 0.190 4.930 4.740 0.000 0.000 0.243 78 N C -0.020 175.409 175.510 -0.135 0.000 0.987 78 N CA -0.517 52.391 53.050 -0.236 0.000 0.940 78 N CB 0.407 38.760 38.487 -0.224 0.000 1.122 78 N HN 0.368 nan 8.380 nan 0.000 0.509 79 N N 1.507 120.135 118.700 -0.119 0.000 2.276 79 N HA -0.038 4.702 4.740 0.000 0.000 0.212 79 N C -0.323 175.157 175.510 -0.049 0.000 1.127 79 N CA -0.114 52.890 53.050 -0.076 0.000 0.834 79 N CB -0.189 38.250 38.487 -0.079 0.000 1.014 79 N HN 0.654 nan 8.380 nan 0.000 0.491 80 H N 0.321 119.325 119.070 -0.109 0.000 2.871 80 H HA 0.194 4.750 4.556 0.000 0.000 0.355 80 H C 1.327 176.617 175.328 -0.063 0.000 1.092 80 H CA 0.391 56.389 56.048 -0.082 0.000 1.420 80 H CB 1.093 30.805 29.762 -0.084 0.000 1.400 80 H HN 0.133 nan 8.280 nan 0.000 0.604 81 A N 2.584 125.198 122.820 -0.344 0.000 1.969 81 A HA -0.126 4.194 4.320 0.000 0.000 0.218 81 A C 1.868 179.466 177.584 0.024 0.000 1.169 81 A CA 2.171 54.121 52.037 -0.145 0.000 0.635 81 A CB -0.454 18.424 19.000 -0.203 0.000 0.810 81 A HN 0.889 nan 8.150 nan 0.000 0.445 82 T N -5.195 109.502 114.554 0.238 0.000 3.074 82 T HA 0.178 4.528 4.350 0.000 0.000 0.258 82 T C 0.157 174.937 174.700 0.133 0.000 0.891 82 T CA -0.261 61.941 62.100 0.169 0.000 0.867 82 T CB 0.117 69.055 68.868 0.116 0.000 1.261 82 T HN 0.200 nan 8.240 nan 0.000 0.537 83 E N 1.744 122.030 120.200 0.143 0.000 2.242 83 E HA 0.744 5.094 4.350 0.000 0.000 0.275 83 E C -0.185 176.327 176.600 -0.146 0.000 1.002 83 E CA -0.421 55.889 56.400 -0.150 0.000 0.841 83 E CB 1.937 31.365 29.700 -0.453 0.000 1.109 83 E HN 0.538 nan 8.360 nan 0.000 0.394 84 A N 1.695 124.451 122.820 -0.107 0.000 2.239 84 A HA 0.684 5.004 4.320 0.000 0.000 0.303 84 A C -0.110 177.421 177.584 -0.089 0.000 1.114 84 A CA -0.544 51.440 52.037 -0.087 0.000 0.871 84 A CB 0.741 19.713 19.000 -0.047 0.000 1.201 84 A HN 0.401 nan 8.150 nan 0.000 0.506 85 V N -4.025 115.853 119.914 -0.059 0.000 3.007 85 V HA 0.936 5.056 4.120 0.000 0.000 0.311 85 V C -0.225 175.954 176.094 0.141 0.000 1.120 85 V CA -0.332 61.982 62.300 0.024 0.000 0.980 85 V CB 1.098 32.932 31.823 0.019 0.000 1.033 85 V HN 1.857 nan 8.190 nan 0.000 0.429 86 A N 2.759 125.716 122.820 0.228 0.000 2.413 86 A HA 0.856 5.176 4.320 0.000 0.000 0.307 86 A C -0.551 177.157 177.584 0.207 0.000 1.087 86 A CA -0.978 51.203 52.037 0.240 0.000 0.750 86 A CB 1.458 20.518 19.000 0.099 0.000 1.296 86 A HN 1.082 nan 8.150 nan 0.000 0.423 87 L N 1.830 123.072 121.223 0.032 0.000 2.514 87 L HA 0.152 4.492 4.340 0.000 0.000 0.280 87 L C 1.487 178.261 176.870 -0.160 0.000 1.223 87 L CA 0.102 54.762 54.840 -0.300 0.000 0.864 87 L CB 0.513 42.426 42.059 -0.243 0.000 1.118 87 L HN 0.998 nan 8.230 nan 0.000 0.494 88 T N -2.004 112.427 114.554 -0.206 0.000 2.770 88 T HA 0.090 4.440 4.350 0.000 0.000 0.281 88 T C 0.740 175.358 174.700 -0.137 0.000 0.981 88 T CA -0.792 61.203 62.100 -0.175 0.000 0.955 88 T CB 0.792 69.522 68.868 -0.231 0.000 1.060 88 T HN 0.503 nan 8.240 nan 0.000 0.531 89 D N -0.242 120.050 120.400 -0.180 0.000 2.178 89 D HA -0.011 4.629 4.640 0.000 0.000 0.201 89 D C 1.522 177.978 176.300 0.260 0.000 0.980 89 D CA 1.039 55.029 54.000 -0.017 0.000 0.842 89 D CB -0.221 40.524 40.800 -0.092 0.000 0.948 89 D HN 0.468 nan 8.370 nan 0.000 0.472 90 F N 0.204 120.091 119.950 -0.104 0.000 2.473 90 F HA 0.241 4.768 4.527 0.000 0.000 0.294 90 F C 2.201 177.953 175.800 -0.079 0.000 1.103 90 F CA 0.429 58.404 58.000 -0.041 0.000 1.442 90 F CB -0.948 38.004 39.000 -0.080 0.000 1.097 90 F HN -0.020 nan 8.300 nan 0.000 0.547 91 G N 2.643 111.469 108.800 0.043 0.000 2.685 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.329 91 G C -1.109 173.764 174.900 -0.045 0.000 1.271 91 G CA 0.580 45.621 45.100 -0.098 0.000 1.003 91 G HN 0.211 nan 8.290 nan 0.000 0.549 92 P HA 0.044 nan 4.420 nan 0.000 0.225 92 P C 1.664 178.974 177.300 0.017 0.000 1.148 92 P CA 2.316 65.422 63.100 0.010 0.000 0.779 92 P CB -0.379 31.320 31.700 -0.003 0.000 0.780 93 A N 0.192 122.980 122.820 -0.053 0.000 2.121 93 A HA -0.116 4.204 4.320 0.000 0.000 0.218 93 A C 1.878 179.594 177.584 0.220 0.000 1.154 93 A CA 1.114 53.118 52.037 -0.056 0.000 0.679 93 A CB -1.036 17.826 19.000 -0.230 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.359 118.468 118.700 0.213 0.000 2.314 94 N HA 0.174 4.914 4.740 0.000 0.000 0.200 94 N C 1.102 176.753 175.510 0.235 0.000 1.135 94 N CA 0.099 53.297 53.050 0.246 0.000 0.835 94 N CB 0.029 38.644 38.487 0.214 0.000 0.989 94 N HN 0.482 nan 8.380 nan 0.000 0.478 95 L N -0.301 121.092 121.223 0.285 0.000 2.141 95 L HA -0.012 4.328 4.340 0.000 0.000 0.209 95 L C 0.328 177.375 176.870 0.295 0.000 1.094 95 L CA 0.805 55.843 54.840 0.331 0.000 0.763 95 L CB 0.194 42.470 42.059 0.362 0.000 0.908 95 L HN -0.116 nan 8.230 nan 0.000 0.437 96 V N -0.001 120.009 119.914 0.161 0.000 2.370 96 V HA 0.121 4.241 4.120 0.000 0.000 0.283 96 V C 0.556 176.556 176.094 -0.157 0.000 1.023 96 V CA -0.526 61.645 62.300 -0.216 0.000 0.857 96 V CB 1.679 33.068 31.823 -0.723 0.000 0.985 96 V HN 0.184 nan 8.190 nan 0.000 0.443 97 Q N 3.568 123.287 119.800 -0.134 0.000 2.123 97 Q HA 0.200 4.540 4.340 0.000 0.000 0.196 97 Q C 0.452 176.360 176.000 -0.153 0.000 0.958 97 Q CA 1.017 56.783 55.803 -0.061 0.000 0.841 97 Q CB 0.441 29.179 28.738 -0.000 0.000 0.915 97 Q HN 0.613 nan 8.270 nan 0.000 0.455 98 R N -0.758 119.600 120.500 -0.236 0.000 2.707 98 R HA 0.616 4.956 4.340 0.000 0.000 0.272 98 R C -1.401 174.707 176.300 -0.321 0.000 1.011 98 R CA -0.483 55.468 56.100 -0.249 0.000 0.893 98 R CB 2.376 32.579 30.300 -0.161 0.000 1.233 98 R HN -0.181 nan 8.270 nan 0.000 0.464 99 V N 3.229 122.962 119.914 -0.302 0.000 2.686 99 V HA 0.576 4.696 4.120 0.000 0.000 0.306 99 V C -1.030 174.931 176.094 -0.222 0.000 1.065 99 V CA -0.740 61.377 62.300 -0.304 0.000 0.894 99 V CB 2.082 33.693 31.823 -0.355 0.000 1.004 99 V HN 0.533 nan 8.190 nan 0.000 0.424 100 I N 4.700 125.159 120.570 -0.185 0.000 2.569 100 I HA 0.493 4.663 4.170 0.000 0.000 0.290 100 I C -1.159 174.874 176.117 -0.140 0.000 1.088 100 I CA -0.526 60.668 61.300 -0.175 0.000 1.047 100 I CB 1.972 39.883 38.000 -0.148 0.000 1.237 100 I HN 0.638 nan 8.210 nan 0.000 0.421 101 Y N 6.094 126.209 120.300 -0.308 0.000 2.393 101 Y HA 0.715 5.265 4.550 0.000 0.000 0.341 101 Y C -1.735 173.993 175.900 -0.287 0.000 0.988 101 Y CA -0.854 57.103 58.100 -0.238 0.000 1.078 101 Y CB 1.353 39.683 38.460 -0.217 0.000 1.203 101 Y HN 0.463 nan 8.280 nan 0.000 0.453 102 Y N 4.128 123.870 120.300 -0.931 0.000 2.425 102 Y HA 0.305 4.855 4.550 0.000 0.000 0.344 102 Y C -0.250 175.083 175.900 -0.945 0.000 0.969 102 Y CA -1.182 56.556 58.100 -0.603 0.000 1.052 102 Y CB 1.309 39.576 38.460 -0.322 0.000 1.215 102 Y HN 0.716 nan 8.280 nan 0.000 0.451 103 D N 2.297 122.547 120.400 -0.250 0.000 2.478 103 D HA 0.251 4.891 4.640 0.000 0.000 0.269 103 D C -2.203 174.088 176.300 -0.014 0.000 1.232 103 D CA -2.237 51.714 54.000 -0.082 0.000 1.059 103 D CB 0.255 41.191 40.800 0.227 0.000 1.104 103 D HN 0.163 nan 8.370 nan 0.000 0.566 104 P HA -0.070 nan 4.420 nan 0.000 0.221 104 P C 0.076 177.393 177.300 0.028 0.000 1.145 104 P CA 1.065 64.180 63.100 0.026 0.000 0.795 104 P CB 0.097 31.825 31.700 0.046 0.000 0.775 105 D N -1.988 118.447 120.400 0.058 0.000 2.328 105 D HA 0.034 4.674 4.640 0.000 0.000 0.221 105 D C 0.386 176.718 176.300 0.054 0.000 1.072 105 D CA 0.101 54.133 54.000 0.053 0.000 0.850 105 D CB -0.669 40.172 40.800 0.069 0.000 0.922 105 D HN 0.004 nan 8.370 nan 0.000 0.516 106 N N 1.102 119.833 118.700 0.053 0.000 2.741 106 N HA -0.229 4.511 4.740 0.000 0.000 0.250 106 N C -0.324 175.301 175.510 0.193 0.000 1.115 106 N CA 0.453 53.548 53.050 0.076 0.000 0.724 106 N CB -0.909 37.571 38.487 -0.012 0.000 1.090 106 N HN 0.165 nan 8.380 nan 0.000 0.558 107 Q N 1.042 120.951 119.800 0.182 0.000 2.279 107 Q HA 0.300 4.640 4.340 0.000 0.000 0.256 107 Q C -0.125 176.003 176.000 0.213 0.000 0.937 107 Q CA -0.289 55.617 55.803 0.171 0.000 0.933 107 Q CB 0.752 29.565 28.738 0.125 0.000 1.189 107 Q HN 0.300 nan 8.270 nan 0.000 0.417 108 R N 3.959 124.507 120.500 0.081 0.000 2.438 108 R HA 0.190 4.530 4.340 0.000 0.000 0.287 108 R C -0.089 176.214 176.300 0.005 0.000 1.077 108 R CA 0.069 56.076 56.100 -0.156 0.000 1.034 108 R CB 0.421 30.535 30.300 -0.310 0.000 0.993 108 R HN 0.885 nan 8.270 nan 0.000 0.459 109 H N 0.915 119.923 119.070 -0.102 0.000 4.661 109 H HA 0.147 4.703 4.556 0.000 0.000 0.141 109 H C 0.060 175.293 175.328 -0.158 0.000 1.436 109 H CA -0.455 55.560 56.048 -0.054 0.000 1.052 109 H CB 0.142 29.948 29.762 0.074 0.000 1.383 109 H HN 0.434 nan 8.280 nan 0.000 0.422 110 T N 1.381 115.926 114.554 -0.016 0.000 2.940 110 T HA 0.087 4.437 4.350 0.000 0.000 0.309 110 T C 0.087 174.699 174.700 -0.146 0.000 1.056 110 T CA 0.522 62.530 62.100 -0.154 0.000 1.137 110 T CB 0.314 69.051 68.868 -0.219 0.000 0.976 110 T HN 0.418 nan 8.240 nan 0.000 0.547 111 E N 1.786 121.904 120.200 -0.137 0.000 2.542 111 E HA 0.440 4.790 4.350 0.000 0.000 0.298 111 E C -0.867 175.672 176.600 -0.103 0.000 0.980 111 E CA -0.493 55.828 56.400 -0.131 0.000 0.792 111 E CB 1.032 30.665 29.700 -0.112 0.000 1.463 111 E HN 0.584 nan 8.360 nan 0.000 0.389 112 T N 1.158 115.623 114.554 -0.149 0.000 2.665 112 T HA 0.469 4.819 4.350 0.000 0.000 0.303 112 T C -0.996 173.546 174.700 -0.263 0.000 1.334 112 T CA -0.159 61.846 62.100 -0.159 0.000 1.011 112 T CB 1.008 69.838 68.868 -0.065 0.000 1.573 112 T HN 0.457 nan 8.240 nan 0.000 0.492 113 S N 0.011 115.473 115.700 -0.397 0.000 2.617 113 S HA 0.487 4.957 4.470 0.000 0.000 0.269 113 S C 1.637 175.941 174.600 -0.493 0.000 1.292 113 S CA 0.044 57.936 58.200 -0.513 0.000 1.010 113 S CB 0.883 63.518 63.200 -0.941 0.000 0.944 113 S HN 1.079 nan 8.310 nan 0.000 0.536 114 G N 1.217 109.805 108.800 -0.354 0.000 2.440 114 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 114 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 114 G C 1.324 176.206 174.900 -0.030 0.000 1.154 114 G CA 0.806 45.764 45.100 -0.235 0.000 0.767 114 G HN 0.960 nan 8.290 nan 0.000 0.552 115 W N 0.197 121.454 121.300 -0.072 0.000 2.388 115 W HA -0.045 4.615 4.660 0.000 0.000 0.294 115 W C 1.800 178.014 176.519 -0.509 0.000 1.212 115 W CA 0.883 57.990 57.345 -0.396 0.000 1.271 115 W CB -1.085 28.104 29.460 -0.452 0.000 1.126 115 W HN 0.425 nan 8.180 nan 0.000 0.535 116 H N 1.167 119.806 119.070 -0.719 0.000 2.357 116 H HA -0.173 4.383 4.556 0.000 0.000 0.301 116 H C 2.359 177.556 175.328 -0.218 0.000 1.082 116 H CA 1.744 57.519 56.048 -0.455 0.000 1.342 116 H CB -0.072 29.222 29.762 -0.780 0.000 1.389 116 H HN 0.117 nan 8.280 nan 0.000 0.511 117 L N 0.968 121.955 121.223 -0.393 0.000 2.042 117 L HA -0.195 4.145 4.340 0.000 0.000 0.210 117 L C 2.555 179.321 176.870 -0.173 0.000 1.076 117 L CA 2.369 57.018 54.840 -0.320 0.000 0.749 117 L CB -1.068 40.868 42.059 -0.204 0.000 0.893 117 L HN 0.359 nan 8.230 nan 0.000 0.432 118 H N -1.007 117.976 119.070 -0.145 0.000 2.353 118 H HA -0.187 4.369 4.556 0.000 0.000 0.300 118 H C 1.916 177.216 175.328 -0.047 0.000 1.090 118 H CA 2.229 58.185 56.048 -0.153 0.000 1.327 118 H CB -0.564 29.079 29.762 -0.198 0.000 1.383 118 H HN 0.470 nan 8.280 nan 0.000 0.508 119 F N -0.759 119.071 119.950 -0.200 0.000 2.216 119 F HA -0.158 4.369 4.527 0.000 0.000 0.300 119 F C 2.525 178.251 175.800 -0.123 0.000 1.085 119 F CA 0.555 58.484 58.000 -0.117 0.000 1.326 119 F CB -0.037 38.937 39.000 -0.044 0.000 1.027 119 F HN 0.085 nan 8.300 nan 0.000 0.497 120 V N 0.260 120.162 119.914 -0.019 0.000 2.453 120 V HA -0.284 3.836 4.120 0.000 0.000 0.247 120 V C 1.644 177.676 176.094 -0.102 0.000 1.048 120 V CA 1.961 64.234 62.300 -0.046 0.000 1.049 120 V CB -0.781 30.953 31.823 -0.147 0.000 0.672 120 V HN 0.376 nan 8.190 nan 0.000 0.457 121 N N -0.263 118.285 118.700 -0.254 0.000 2.104 121 N HA -0.188 4.552 4.740 0.000 0.000 0.190 121 N C 1.834 177.201 175.510 -0.238 0.000 1.024 121 N CA 1.817 54.590 53.050 -0.461 0.000 0.853 121 N CB -0.213 37.568 38.487 -1.176 0.000 1.008 121 N HN 0.414 nan 8.380 nan 0.000 0.424 122 T N 0.568 115.018 114.554 -0.173 0.000 2.708 122 T HA -0.092 4.258 4.350 0.000 0.000 0.266 122 T C 2.062 176.732 174.700 -0.049 0.000 1.037 122 T CA 1.194 63.272 62.100 -0.038 0.000 1.146 122 T CB -0.328 68.498 68.868 -0.070 0.000 0.865 122 T HN 0.333 nan 8.240 nan 0.000 0.435 123 A N 1.910 124.708 122.820 -0.036 0.000 1.908 123 A HA -0.145 4.175 4.320 0.000 0.000 0.218 123 A C 2.265 179.841 177.584 -0.014 0.000 1.181 123 A CA 1.364 53.344 52.037 -0.094 0.000 0.627 123 A CB -0.323 18.563 19.000 -0.190 0.000 0.818 123 A HN 0.303 nan 8.150 nan 0.000 0.445 124 K N -0.584 119.812 120.400 -0.007 0.000 2.217 124 K HA -0.138 4.182 4.320 0.000 0.000 0.202 124 K C 2.121 178.704 176.600 -0.028 0.000 1.051 124 K CA 1.406 57.678 56.287 -0.024 0.000 0.952 124 K CB -0.201 32.257 32.500 -0.070 0.000 0.736 124 K HN 0.771 nan 8.250 nan 0.000 0.453 125 Q N -0.003 119.799 119.800 0.003 0.000 2.187 125 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 125 Q C 0.676 176.665 176.000 -0.019 0.000 0.957 125 Q CA 1.306 57.118 55.803 0.014 0.000 0.857 125 Q CB 0.267 29.066 28.738 0.102 0.000 0.929 125 Q HN 0.422 nan 8.270 nan 0.000 0.453 126 G N -0.569 108.213 108.800 -0.030 0.000 2.141 126 G HA2 -0.150 3.810 3.960 0.000 0.000 0.231 126 G HA3 -0.150 3.810 3.960 0.000 0.000 0.231 126 G C -0.058 174.801 174.900 -0.069 0.000 0.984 126 G CA 0.173 45.247 45.100 -0.044 0.000 0.660 126 G HN 0.840 nan 8.290 nan 0.000 0.525 127 A N -1.275 121.502 122.820 -0.072 0.000 2.586 127 A HA 0.790 5.110 4.320 0.000 0.000 0.291 127 A C -3.156 174.394 177.584 -0.057 0.000 1.062 127 A CA -0.747 51.240 52.037 -0.084 0.000 0.666 127 A CB 0.715 19.675 19.000 -0.066 0.000 1.281 127 A HN 0.156 nan 8.150 nan 0.000 0.421 128 P HA 0.130 nan 4.420 nan 0.000 0.258 128 P C -0.351 177.013 177.300 0.107 0.000 1.172 128 P CA 0.517 63.633 63.100 0.026 0.000 0.762 128 P CB -0.145 31.571 31.700 0.027 0.000 0.764 129 F N 5.762 125.718 119.950 0.010 0.000 2.580 129 F HA -0.068 4.459 4.527 0.000 0.000 0.398 129 F C 1.174 176.995 175.800 0.035 0.000 1.023 129 F CA 0.376 58.391 58.000 0.024 0.000 1.188 129 F CB -0.424 38.615 39.000 0.065 0.000 1.005 129 F HN 0.274 nan 8.300 nan 0.000 0.546 130 L N 3.563 124.429 121.223 -0.596 0.000 3.976 130 L HA -0.327 4.013 4.340 0.000 0.000 0.418 130 L C 0.656 177.375 176.870 -0.250 0.000 1.177 130 L CA 0.549 55.055 54.840 -0.557 0.000 0.968 130 L CB -2.384 39.193 42.059 -0.804 0.000 1.933 130 L HN 0.726 nan 8.230 nan 0.000 0.976 131 S N -1.838 113.780 115.700 -0.137 0.000 2.645 131 S HA 0.515 4.985 4.470 0.000 0.000 0.266 131 S C 0.324 174.875 174.600 -0.081 0.000 1.258 131 S CA -0.048 58.110 58.200 -0.070 0.000 0.990 131 S CB 2.184 65.369 63.200 -0.025 0.000 0.967 131 S HN 0.273 nan 8.310 nan 0.000 0.556 132 S N 1.441 117.110 115.700 -0.052 0.000 2.474 132 S HA 0.405 4.875 4.470 0.000 0.000 0.321 132 S C -0.356 174.223 174.600 -0.035 0.000 1.080 132 S CA -0.831 57.343 58.200 -0.045 0.000 1.106 132 S CB 0.002 63.187 63.200 -0.024 0.000 0.984 132 S HN 0.774 nan 8.310 nan 0.000 0.464 133 M N 5.882 125.454 119.600 -0.047 0.000 2.238 133 M HA 0.370 4.850 4.480 0.000 0.000 0.347 133 M C -1.064 175.216 176.300 -0.032 0.000 1.173 133 M CA -0.255 55.019 55.300 -0.044 0.000 1.147 133 M CB 0.641 33.204 32.600 -0.061 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.708 124.608 119.914 -0.023 0.000 2.465 134 V HA 0.470 4.590 4.120 0.000 0.000 0.279 134 V C 0.440 176.523 176.094 -0.017 0.000 1.045 134 V CA -0.221 62.072 62.300 -0.011 0.000 0.938 134 V CB 1.005 32.825 31.823 -0.004 0.000 0.986 134 V HN 1.023 nan 8.190 nan 0.000 0.467 135 T N -0.090 114.457 114.554 -0.011 0.000 2.838 135 T HA 0.353 4.703 4.350 0.000 0.000 0.292 135 T C 0.272 174.973 174.700 0.003 0.000 1.113 135 T CA -0.260 61.831 62.100 -0.016 0.000 1.008 135 T CB 1.908 70.752 68.868 -0.041 0.000 1.259 135 T HN 0.619 nan 8.240 nan 0.000 0.520 136 D N -0.134 120.267 120.400 0.002 0.000 2.328 136 D HA 0.083 4.723 4.640 0.000 0.000 0.226 136 D C 0.655 176.970 176.300 0.026 0.000 1.066 136 D CA -0.192 53.815 54.000 0.011 0.000 0.861 136 D CB -0.356 40.447 40.800 0.005 0.000 0.912 136 D HN 0.388 nan 8.370 nan 0.000 0.521 137 S N 1.826 117.550 115.700 0.041 0.000 2.525 137 S HA 0.091 4.561 4.470 0.000 0.000 0.285 137 S C -1.042 173.611 174.600 0.090 0.000 1.283 137 S CA -0.924 57.325 58.200 0.082 0.000 1.072 137 S CB 0.997 64.287 63.200 0.151 0.000 0.867 137 S HN 0.098 nan 8.310 nan 0.000 0.492 138 P HA 0.080 nan 4.420 nan 0.000 0.227 138 P C 0.124 177.442 177.300 0.030 0.000 1.161 138 P CA 0.273 63.397 63.100 0.040 0.000 0.788 138 P CB -0.017 31.698 31.700 0.025 0.000 0.822 139 I N 1.170 121.772 120.570 0.054 0.000 2.648 139 I HA -0.020 4.150 4.170 0.000 0.000 0.284 139 I C 1.332 177.395 176.117 -0.089 0.000 1.153 139 I CA 0.270 61.543 61.300 -0.045 0.000 1.426 139 I CB 0.237 38.207 38.000 -0.050 0.000 1.381 139 I HN -0.272 nan 8.210 nan 0.000 0.571 140 K N 6.667 126.961 120.400 -0.177 0.000 3.000 140 K HA 0.097 4.418 4.320 0.000 0.000 0.265 140 K C -0.733 175.775 176.600 -0.154 0.000 1.260 140 K CA -0.019 56.194 56.287 -0.124 0.000 1.209 140 K CB -0.524 31.922 32.500 -0.090 0.000 1.484 140 K HN 0.388 nan 8.250 nan 0.000 0.283 141 Y N 0.442 120.730 120.300 -0.019 0.000 2.281 141 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 141 Y C 1.546 177.433 175.900 -0.023 0.000 1.304 141 Y CA 0.588 58.673 58.100 -0.024 0.000 1.465 141 Y CB 0.929 39.373 38.460 -0.027 0.000 1.350 141 Y HN 0.470 nan 8.280 nan 0.000 0.575 142 G N 0.156 109.050 108.800 0.157 0.000 2.302 142 G HA2 -0.070 3.890 3.960 0.000 0.000 0.264 142 G HA3 -0.070 3.890 3.960 0.000 0.000 0.264 142 G C -1.767 173.156 174.900 0.039 0.000 1.335 142 G CA -0.865 44.279 45.100 0.074 0.000 0.982 142 G HN 0.540 nan 8.290 nan 0.000 0.473 143 D N 0.501 120.915 120.400 0.022 0.000 2.470 143 D HA 0.436 5.076 4.640 0.000 0.000 0.226 143 D C 1.354 177.661 176.300 0.011 0.000 1.196 143 D CA 0.195 54.202 54.000 0.012 0.000 0.979 143 D CB 0.739 41.546 40.800 0.012 0.000 1.059 143 D HN 0.268 nan 8.370 nan 0.000 0.515 144 V N 3.151 123.070 119.914 0.008 0.000 2.672 144 V HA -0.023 4.097 4.120 0.000 0.000 0.242 144 V C 1.875 177.971 176.094 0.003 0.000 1.059 144 V CA 0.716 63.018 62.300 0.002 0.000 1.081 144 V CB -0.092 31.728 31.823 -0.005 0.000 0.752 144 V HN 0.557 nan 8.190 nan 0.000 0.472 145 M N -0.425 119.175 119.600 0.001 0.000 2.371 145 M HA 0.286 4.766 4.480 0.000 0.000 0.246 145 M C 0.381 176.694 176.300 0.022 0.000 1.103 145 M CA 0.106 55.410 55.300 0.007 0.000 1.010 145 M CB -0.642 31.954 32.600 -0.007 0.000 1.457 145 M HN 0.379 nan 8.290 nan 0.000 0.486 146 N N 1.206 119.918 118.700 0.020 0.000 2.705 146 N HA -0.142 4.598 4.740 0.000 0.000 0.255 146 N C 1.008 176.557 175.510 0.064 0.000 1.008 146 N CA 0.252 53.324 53.050 0.037 0.000 0.742 146 N CB -1.125 37.389 38.487 0.045 0.000 0.906 146 N HN 0.148 nan 8.380 nan 0.000 0.541 147 V N -0.222 119.713 119.914 0.035 0.000 2.255 147 V HA -0.106 4.014 4.120 0.000 0.000 0.247 147 V C 1.405 177.600 176.094 0.170 0.000 1.051 147 V CA 1.569 63.902 62.300 0.056 0.000 1.018 147 V CB 0.024 31.762 31.823 -0.141 0.000 0.641 147 V HN 0.404 nan 8.190 nan 0.000 0.445 148 I N 0.407 121.026 120.570 0.081 0.000 2.447 148 I HA 0.504 4.674 4.170 0.000 0.000 0.287 148 I C -1.139 175.011 176.117 0.056 0.000 1.023 148 I CA -0.317 61.039 61.300 0.094 0.000 1.083 148 I CB 1.795 39.831 38.000 0.059 0.000 1.245 148 I HN 0.257 nan 8.210 nan 0.000 0.434 149 D N 5.465 125.902 120.400 0.062 0.000 2.717 149 D HA 0.786 5.426 4.640 0.000 0.000 0.223 149 D C -1.670 174.671 176.300 0.068 0.000 1.240 149 D CA -0.310 53.723 54.000 0.056 0.000 0.801 149 D CB 2.255 43.090 40.800 0.059 0.000 1.556 149 D HN 0.697 nan 8.370 nan 0.000 0.462 150 A N 2.439 125.302 122.820 0.072 0.000 2.532 150 A HA 0.643 4.963 4.320 0.000 0.000 0.296 150 A C -2.818 174.842 177.584 0.128 0.000 1.058 150 A CA -1.154 50.950 52.037 0.112 0.000 0.729 150 A CB 1.415 20.465 19.000 0.083 0.000 1.285 150 A HN 0.438 nan 8.150 nan 0.000 0.396 151 P HA 0.277 nan 4.420 nan 0.000 0.268 151 P C 0.988 178.411 177.300 0.204 0.000 1.204 151 P CA 0.506 63.698 63.100 0.153 0.000 0.768 151 P CB 1.231 33.004 31.700 0.121 0.000 0.842 152 A N 3.485 126.383 122.820 0.131 0.000 1.978 152 A HA -0.031 4.289 4.320 0.000 0.000 0.220 152 A C 1.117 178.814 177.584 0.189 0.000 1.170 152 A CA 1.891 54.000 52.037 0.120 0.000 0.636 152 A CB -0.926 18.117 19.000 0.071 0.000 0.810 152 A HN 0.741 nan 8.150 nan 0.000 0.448 153 T N -3.746 110.912 114.554 0.174 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.866 173.855 174.700 0.036 0.000 1.158 153 T CA -0.626 61.562 62.100 0.145 0.000 1.007 153 T CB 1.504 70.412 68.868 0.066 0.000 1.186 153 T HN 0.174 nan 8.240 nan 0.000 0.499 154 I N 1.772 122.286 120.570 -0.093 0.000 2.439 154 I HA 0.567 4.737 4.170 0.000 0.000 0.283 154 I C 0.637 176.672 176.117 -0.138 0.000 1.023 154 I CA -1.125 60.062 61.300 -0.187 0.000 1.100 154 I CB 1.412 39.163 38.000 -0.415 0.000 1.238 154 I HN 1.025 nan 8.210 nan 0.000 0.445 155 A N 4.693 127.462 122.820 -0.085 0.000 2.346 155 A HA 0.698 5.018 4.320 0.000 0.000 0.252 155 A C 0.658 178.201 177.584 -0.067 0.000 1.089 155 A CA -0.246 51.754 52.037 -0.062 0.000 0.797 155 A CB 0.438 19.416 19.000 -0.037 0.000 1.047 155 A HN 0.838 nan 8.150 nan 0.000 0.494 156 A N -0.055 122.741 122.820 -0.040 0.000 2.567 156 A HA 0.456 4.776 4.320 0.000 0.000 0.240 156 A C 1.623 179.189 177.584 -0.030 0.000 1.053 156 A CA 0.928 52.955 52.037 -0.016 0.000 0.755 156 A CB -1.020 18.001 19.000 0.034 0.000 0.978 156 A HN 2.756 nan 8.150 nan 0.000 0.507 157 G N 0.707 109.481 108.800 -0.043 0.000 2.176 157 G HA2 0.148 4.108 3.960 0.000 0.000 0.253 157 G HA3 0.148 4.108 3.960 0.000 0.000 0.253 157 G C 0.521 175.389 174.900 -0.054 0.000 0.979 157 G CA 0.616 45.689 45.100 -0.046 0.000 0.641 157 G HN 2.197 nan 8.290 nan 0.000 0.530 158 A N -0.578 122.200 122.820 -0.069 0.000 2.281 158 A HA 0.880 5.200 4.320 0.000 0.000 0.329 158 A C 0.178 177.707 177.584 -0.092 0.000 1.122 158 A CA 0.540 52.535 52.037 -0.070 0.000 0.850 158 A CB 1.226 20.187 19.000 -0.066 0.000 1.207 158 A HN 0.702 nan 8.150 nan 0.000 0.495 159 T N 0.568 115.079 114.554 -0.072 0.000 2.812 159 T HA 0.625 4.975 4.350 0.000 0.000 0.282 159 T C 0.158 174.824 174.700 -0.056 0.000 0.990 159 T CA 0.021 62.079 62.100 -0.071 0.000 0.960 159 T CB 1.538 70.380 68.868 -0.043 0.000 0.948 159 T HN 1.054 nan 8.240 nan 0.000 0.438 160 G N 1.855 110.616 108.800 -0.066 0.000 2.432 160 G HA2 0.661 4.621 3.960 0.000 0.000 0.331 160 G HA3 0.661 4.621 3.960 0.000 0.000 0.331 160 G C -0.975 173.941 174.900 0.027 0.000 1.170 160 G CA -0.607 44.480 45.100 -0.021 0.000 0.943 160 G HN 0.490 nan 8.290 nan 0.000 0.483 161 E N 0.667 120.898 120.200 0.052 0.000 2.183 161 E HA 0.488 4.838 4.350 0.000 0.000 0.271 161 E C -0.444 176.214 176.600 0.097 0.000 0.919 161 E CA -0.421 56.019 56.400 0.067 0.000 0.781 161 E CB 2.452 32.180 29.700 0.047 0.000 1.140 161 E HN 0.307 nan 8.360 nan 0.000 0.402 162 L N 0.866 122.157 121.223 0.113 0.000 2.354 162 L HA 0.654 4.994 4.340 0.000 0.000 0.264 162 L C -0.119 176.809 176.870 0.097 0.000 1.008 162 L CA -0.888 54.026 54.840 0.123 0.000 0.819 162 L CB 2.142 44.304 42.059 0.170 0.000 1.339 162 L HN 0.333 nan 8.230 nan 0.000 0.420 163 T N 2.151 116.757 114.554 0.087 0.000 2.916 163 T HA 0.703 5.053 4.350 0.000 0.000 0.298 163 T C -0.857 173.884 174.700 0.068 0.000 1.031 163 T CA -0.438 61.706 62.100 0.074 0.000 0.993 163 T CB 2.279 71.211 68.868 0.106 0.000 1.045 163 T HN 0.504 nan 8.240 nan 0.000 0.454 164 M N 2.934 122.544 119.600 0.016 0.000 2.484 164 M HA 0.671 5.151 4.480 0.000 0.000 0.289 164 M C -2.434 173.807 176.300 -0.098 0.000 1.206 164 M CA -0.710 54.575 55.300 -0.024 0.000 0.892 164 M CB 1.760 34.321 32.600 -0.065 0.000 1.712 164 M HN 0.631 nan 8.290 nan 0.000 0.462 165 Y N 2.580 122.840 120.300 -0.068 0.000 2.462 165 Y HA 0.705 5.255 4.550 0.000 0.000 0.346 165 Y C -1.564 174.370 175.900 0.058 0.000 0.976 165 Y CA -0.328 57.842 58.100 0.116 0.000 1.044 165 Y CB 2.089 40.672 38.460 0.204 0.000 1.230 165 Y HN 0.621 nan 8.280 nan 0.000 0.455 166 Y N 1.423 122.007 120.300 0.472 0.000 2.477 166 Y HA 0.269 4.819 4.550 0.000 0.000 0.347 166 Y C -0.945 175.172 175.900 0.362 0.000 0.981 166 Y CA -1.521 56.759 58.100 0.301 0.000 1.033 166 Y CB 1.935 40.453 38.460 0.097 0.000 1.245 166 Y HN 0.646 nan 8.280 nan 0.000 0.455 167 W N 5.228 126.616 121.300 0.147 0.000 2.329 167 W HA 0.657 5.317 4.660 0.000 0.000 0.312 167 W C -1.857 174.685 176.519 0.039 0.000 1.054 167 W CA -1.016 56.404 57.345 0.125 0.000 1.245 167 W CB 1.406 30.898 29.460 0.052 0.000 1.255 167 W HN 0.306 nan 8.180 nan 0.000 0.436 168 V N 9.464 129.099 119.914 -0.465 0.000 2.334 168 V HA 0.184 4.304 4.120 0.000 0.000 0.267 168 V C -1.590 174.003 176.094 -0.835 0.000 1.040 168 V CA -1.553 60.472 62.300 -0.458 0.000 0.866 168 V CB 0.882 32.567 31.823 -0.231 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.392 nan 4.420 nan 0.000 0.282 169 P C 0.046 177.216 177.300 -0.216 0.000 1.249 169 P CA -0.298 62.594 63.100 -0.347 0.000 0.806 169 P CB 2.506 34.327 31.700 0.200 0.000 0.984 170 L N 1.258 122.406 121.223 -0.125 0.000 2.675 170 L HA 0.327 4.667 4.340 0.000 0.000 0.178 170 L C 1.365 178.362 176.870 0.212 0.000 1.135 170 L CA 0.095 54.889 54.840 -0.077 0.000 0.855 170 L CB -0.786 41.102 42.059 -0.285 0.000 1.235 170 L HN 0.323 nan 8.230 nan 0.000 0.499 171 A N -0.919 121.998 122.820 0.162 0.000 2.407 171 A HA -0.006 4.314 4.320 0.000 0.000 0.248 171 A C 0.515 178.266 177.584 0.278 0.000 1.082 171 A CA 0.017 52.173 52.037 0.199 0.000 0.785 171 A CB -0.003 19.076 19.000 0.132 0.000 1.020 171 A HN 0.356 nan 8.150 nan 0.000 0.489 172 Y N 2.224 122.526 120.300 0.003 0.000 2.181 172 Y HA -0.012 4.538 4.550 0.000 0.000 0.288 172 Y C 1.266 177.135 175.900 -0.051 0.000 1.146 172 Y CA 1.725 59.663 58.100 -0.269 0.000 1.164 172 Y CB 0.009 38.328 38.460 -0.234 0.000 0.982 172 Y HN 0.884 nan 8.280 nan 0.000 0.515 173 S N -2.431 113.246 115.700 -0.037 0.000 2.757 173 S HA 0.263 4.733 4.470 0.000 0.000 0.285 173 S C 0.367 174.951 174.600 -0.027 0.000 1.196 173 S CA -0.625 57.508 58.200 -0.112 0.000 0.856 173 S CB 1.067 64.177 63.200 -0.151 0.000 1.212 173 S HN 0.078 nan 8.310 nan 0.000 0.516 174 E N 1.074 121.228 120.200 -0.077 0.000 2.204 174 E HA -0.019 4.331 4.350 0.000 0.000 0.194 174 E C 1.715 178.290 176.600 -0.042 0.000 0.989 174 E CA 1.906 58.263 56.400 -0.072 0.000 0.824 174 E CB -0.368 29.261 29.700 -0.120 0.000 0.756 174 E HN 0.848 nan 8.360 nan 0.000 0.477 175 T N -2.446 112.096 114.554 -0.021 0.000 2.971 175 T HA 0.051 4.401 4.350 0.000 0.000 0.252 175 T C 0.474 175.186 174.700 0.019 0.000 1.022 175 T CA -0.292 61.804 62.100 -0.007 0.000 0.980 175 T CB 0.424 69.287 68.868 -0.008 0.000 1.044 175 T HN -0.201 nan 8.240 nan 0.000 0.501 176 D N 1.226 121.660 120.400 0.056 0.000 2.441 176 D HA 0.307 4.947 4.640 0.000 0.000 0.231 176 D C 0.617 176.958 176.300 0.069 0.000 1.073 176 D CA -0.718 53.328 54.000 0.077 0.000 0.850 176 D CB 0.940 41.850 40.800 0.183 0.000 1.062 176 D HN 0.212 nan 8.370 nan 0.000 0.524 177 L N 2.592 123.827 121.223 0.020 0.000 2.645 177 L HA 0.083 4.423 4.340 0.000 0.000 0.235 177 L C 0.753 177.620 176.870 -0.005 0.000 1.150 177 L CA 0.170 55.020 54.840 0.018 0.000 0.911 177 L CB -0.378 41.683 42.059 0.003 0.000 1.077 177 L HN 0.261 nan 8.230 nan 0.000 0.438 178 T N 0.758 115.275 114.554 -0.062 0.000 2.871 178 T HA 0.249 4.599 4.350 0.000 0.000 0.296 178 T C 1.244 175.919 174.700 -0.043 0.000 0.998 178 T CA 1.007 62.989 62.100 -0.197 0.000 1.162 178 T CB 0.913 69.440 68.868 -0.568 0.000 0.947 178 T HN 0.623 nan 8.240 nan 0.000 0.536 179 G N 2.082 110.885 108.800 0.004 0.000 2.194 179 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 179 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 179 G C 0.372 175.377 174.900 0.175 0.000 0.987 179 G CA -0.043 45.162 45.100 0.175 0.000 0.635 179 G HN 1.148 nan 8.290 nan 0.000 0.520 180 A N -0.529 122.350 122.820 0.098 0.000 2.429 180 A HA 0.754 5.074 4.320 0.000 0.000 0.242 180 A C 0.938 178.565 177.584 0.072 0.000 1.088 180 A CA 1.000 53.072 52.037 0.058 0.000 0.784 180 A CB 0.768 19.789 19.000 0.035 0.000 1.038 180 A HN 1.178 nan 8.150 nan 0.000 0.501 181 V N -0.565 119.370 119.914 0.035 0.000 4.114 181 V HA 0.743 4.863 4.120 0.000 0.000 0.293 181 V C -0.972 175.155 176.094 0.055 0.000 1.371 181 V CA -0.407 61.935 62.300 0.071 0.000 0.929 181 V CB 1.662 33.529 31.823 0.073 0.000 1.281 181 V HN 1.016 nan 8.190 nan 0.000 0.468 182 L N 0.721 121.993 121.223 0.080 0.000 2.949 182 L HA 0.708 5.048 4.340 0.000 0.000 0.258 182 L C -0.883 176.016 176.870 0.048 0.000 0.941 182 L CA -0.005 54.867 54.840 0.053 0.000 1.053 182 L CB 1.033 43.130 42.059 0.063 0.000 1.550 182 L HN 0.674 nan 8.230 nan 0.000 0.493 183 A N 3.727 126.560 122.820 0.022 0.000 2.938 183 A HA 0.695 5.015 4.320 0.000 0.000 0.344 183 A C -0.622 176.980 177.584 0.031 0.000 1.142 183 A CA -0.343 51.706 52.037 0.020 0.000 0.841 183 A CB -0.511 18.481 19.000 -0.013 0.000 1.083 183 A HN 0.706 nan 8.150 nan 0.000 0.479 184 N N -0.281 118.472 118.700 0.089 0.000 2.918 184 N HA 0.460 5.200 4.740 0.000 0.000 0.270 184 N C -0.969 174.712 175.510 0.284 0.000 1.536 184 N CA -0.654 52.504 53.050 0.180 0.000 0.877 184 N CB 0.825 39.398 38.487 0.143 0.000 1.190 184 N HN 0.478 nan 8.380 nan 0.000 0.492 185 V N -1.573 118.443 119.914 0.169 0.000 2.939 185 V HA -0.097 4.023 4.120 0.000 0.000 0.426 185 V C -2.741 173.407 176.094 0.089 0.000 0.682 185 V CA -1.043 61.340 62.300 0.138 0.000 1.956 185 V CB -0.783 31.155 31.823 0.192 0.000 2.453 185 V HN 0.324 nan 8.190 nan 0.000 0.485 186 P HA 0.441 nan 4.420 nan 0.000 0.272 186 P C 0.629 177.949 177.300 0.034 0.000 1.240 186 P CA 0.467 63.591 63.100 0.041 0.000 0.791 186 P CB 0.548 32.267 31.700 0.031 0.000 0.978 187 Q N -2.227 117.590 119.800 0.028 0.000 2.654 187 Q HA 0.027 4.367 4.340 0.000 0.000 0.157 187 Q C -0.410 175.599 176.000 0.015 0.000 0.849 187 Q CA 0.000 55.816 55.803 0.021 0.000 0.580 187 Q CB -0.708 28.044 28.738 0.023 0.000 0.954 187 Q HN 0.319 nan 8.270 nan 0.000 0.417 188 S N 1.397 117.108 115.700 0.018 0.000 2.652 188 S HA 0.393 4.863 4.470 0.000 0.000 0.252 188 S C -0.978 173.626 174.600 0.007 0.000 1.219 188 S CA -0.655 57.553 58.200 0.014 0.000 1.151 188 S CB 0.467 63.684 63.200 0.027 0.000 1.080 188 S HN 0.258 nan 8.310 nan 0.000 0.481 189 K N 3.390 123.784 120.400 -0.010 0.000 2.087 189 K HA 0.535 4.855 4.320 0.000 0.000 0.255 189 K C 0.313 176.882 176.600 -0.052 0.000 0.988 189 K CA -0.768 55.505 56.287 -0.023 0.000 0.915 189 K CB 1.061 33.546 32.500 -0.025 0.000 1.043 189 K HN 0.488 nan 8.250 nan 0.000 0.457 190 Q N 0.716 120.472 119.800 -0.072 0.000 3.064 190 Q HA 0.395 4.735 4.340 0.000 0.000 0.232 190 Q C -0.568 175.354 176.000 -0.130 0.000 1.165 190 Q CA -0.563 55.163 55.803 -0.129 0.000 0.339 190 Q CB 0.481 29.113 28.738 -0.177 0.000 5.742 190 Q HN 0.520 nan 8.270 nan 0.000 0.323 191 R N -0.146 120.192 120.500 -0.270 0.000 4.599 191 R HA 0.234 4.574 4.340 0.000 0.000 0.243 191 R C -2.205 173.965 176.300 -0.216 0.000 1.010 191 R CA -0.274 55.710 56.100 -0.193 0.000 1.340 191 R CB 0.515 30.722 30.300 -0.155 0.000 1.223 191 R HN 0.306 nan 8.270 nan 0.000 0.609 192 L N 3.369 124.476 121.223 -0.193 0.000 2.324 192 L HA 0.459 4.799 4.340 0.000 0.000 0.274 192 L C -0.920 175.839 176.870 -0.185 0.000 1.012 192 L CA -0.207 54.504 54.840 -0.216 0.000 0.859 192 L CB 1.085 42.881 42.059 -0.439 0.000 1.224 192 L HN 0.412 nan 8.230 nan 0.000 0.429 193 K N 6.146 126.466 120.400 -0.134 0.000 2.227 193 K HA 0.552 4.872 4.320 0.000 0.000 0.280 193 K C -1.174 175.294 176.600 -0.219 0.000 1.041 193 K CA -0.402 55.807 56.287 -0.131 0.000 0.905 193 K CB 1.302 33.766 32.500 -0.060 0.000 1.068 193 K HN 0.546 nan 8.250 nan 0.000 0.470 194 L N 3.361 124.428 121.223 -0.259 0.000 2.325 194 L HA 0.324 4.664 4.340 0.000 0.000 0.281 194 L C -0.268 176.362 176.870 -0.401 0.000 1.004 194 L CA -0.551 54.008 54.840 -0.467 0.000 0.823 194 L CB 1.524 43.172 42.059 -0.686 0.000 1.236 194 L HN 0.527 nan 8.230 nan 0.000 0.415 195 E N 3.809 123.755 120.200 -0.424 0.000 2.114 195 E HA 0.392 4.742 4.350 0.000 0.000 0.266 195 E C -1.093 175.338 176.600 -0.282 0.000 0.896 195 E CA -0.453 55.812 56.400 -0.225 0.000 0.750 195 E CB 1.446 31.061 29.700 -0.141 0.000 1.121 195 E HN 0.261 nan 8.360 nan 0.000 0.413 196 F N 1.294 121.266 119.950 0.036 0.000 2.370 196 F HA 0.410 4.937 4.527 0.000 0.000 0.319 196 F C 1.102 176.926 175.800 0.040 0.000 1.129 196 F CA -0.737 57.299 58.000 0.061 0.000 1.109 196 F CB 0.679 39.794 39.000 0.192 0.000 1.262 196 F HN 0.400 nan 8.300 nan 0.000 0.534 197 A N 1.628 124.592 122.820 0.240 0.000 2.406 197 A HA 0.445 4.765 4.320 0.000 0.000 0.243 197 A C -0.306 177.329 177.584 0.085 0.000 1.082 197 A CA -0.275 51.864 52.037 0.170 0.000 0.786 197 A CB -0.062 19.094 19.000 0.260 0.000 1.029 197 A HN 0.856 nan 8.150 nan 0.000 0.495 198 N N -0.664 118.156 118.700 0.200 0.000 3.157 198 N HA 0.238 4.978 4.740 0.000 0.000 0.291 198 N C -0.069 175.695 175.510 0.424 0.000 1.515 198 N CA -0.826 52.375 53.050 0.252 0.000 0.807 198 N CB 0.109 38.709 38.487 0.188 0.000 1.672 198 N HN 0.288 nan 8.380 nan 0.000 0.592 199 N N -0.185 118.788 118.700 0.455 0.000 2.272 199 N HA -0.093 4.647 4.740 0.000 0.000 0.185 199 N C 0.452 176.148 175.510 0.309 0.000 1.014 199 N CA 0.849 54.179 53.050 0.468 0.000 0.870 199 N CB -0.496 38.248 38.487 0.428 0.000 0.975 199 N HN 0.482 nan 8.380 nan 0.000 0.433 200 N N -0.143 118.685 118.700 0.212 0.000 2.171 200 N HA -0.073 4.667 4.740 0.000 0.000 0.184 200 N C 1.889 177.463 175.510 0.107 0.000 1.021 200 N CA 1.619 54.761 53.050 0.154 0.000 0.854 200 N CB -0.575 37.987 38.487 0.125 0.000 0.994 200 N HN 0.460 nan 8.380 nan 0.000 0.426 201 T N -1.965 112.642 114.554 0.088 0.000 3.009 201 T HA 0.254 4.604 4.350 0.000 0.000 0.258 201 T C 1.907 176.588 174.700 -0.033 0.000 1.063 201 T CA 0.737 62.870 62.100 0.055 0.000 1.139 201 T CB -0.095 68.826 68.868 0.088 0.000 0.890 201 T HN 0.103 nan 8.240 nan 0.000 0.471 202 A N 0.629 123.337 122.820 -0.187 0.000 2.067 202 A HA 0.415 4.735 4.320 0.000 0.000 0.217 202 A C 0.424 177.564 177.584 -0.739 0.000 1.156 202 A CA 0.052 51.762 52.037 -0.544 0.000 0.683 202 A CB -0.480 17.986 19.000 -0.891 0.000 0.808 202 A HN 0.589 nan 8.150 nan 0.000 0.455 203 F N -0.492 119.509 119.950 0.086 0.000 2.477 203 F HA 0.640 5.167 4.527 0.000 0.000 0.335 203 F C 0.281 176.112 175.800 0.051 0.000 1.130 203 F CA -0.758 57.279 58.000 0.060 0.000 0.948 203 F CB 1.739 40.755 39.000 0.026 0.000 1.154 203 F HN 0.073 nan 8.300 nan 0.000 0.439 204 A N 2.337 125.270 122.820 0.188 0.000 2.318 204 A HA 0.853 5.173 4.320 0.000 0.000 0.324 204 A C -0.200 177.441 177.584 0.094 0.000 1.170 204 A CA -0.606 51.496 52.037 0.109 0.000 0.810 204 A CB 0.714 19.746 19.000 0.054 0.000 1.198 204 A HN 0.906 nan 8.150 nan 0.000 0.484 205 A N 1.650 124.513 122.820 0.072 0.000 2.346 205 A HA 0.531 4.851 4.320 0.000 0.000 0.252 205 A C 0.421 178.022 177.584 0.028 0.000 1.089 205 A CA -0.289 51.775 52.037 0.044 0.000 0.797 205 A CB -0.022 19.002 19.000 0.040 0.000 1.047 205 A HN 1.193 nan 8.150 nan 0.000 0.494 206 V N 1.035 120.955 119.914 0.011 0.000 2.694 206 V HA 0.375 4.495 4.120 0.000 0.000 0.306 206 V C 1.692 177.791 176.094 0.008 0.000 1.054 206 V CA 1.831 64.134 62.300 0.005 0.000 1.161 206 V CB 0.055 31.875 31.823 -0.006 0.000 0.916 206 V HN 1.959 nan 8.190 nan 0.000 0.490 207 G N 3.297 112.100 108.800 0.006 0.000 2.225 207 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 207 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 207 G C 0.435 175.340 174.900 0.008 0.000 0.988 207 G CA 0.308 45.410 45.100 0.004 0.000 0.625 207 G HN 1.506 nan 8.290 nan 0.000 0.527 208 A N -0.153 122.677 122.820 0.017 0.000 2.271 208 A HA 0.644 4.964 4.320 0.000 0.000 0.288 208 A C 0.518 178.118 177.584 0.027 0.000 1.094 208 A CA 0.155 52.206 52.037 0.024 0.000 0.828 208 A CB 0.367 19.388 19.000 0.035 0.000 1.091 208 A HN 0.542 nan 8.150 nan 0.000 0.493 209 N N 1.180 119.900 118.700 0.033 0.000 2.431 209 N HA 0.139 4.879 4.740 0.000 0.000 0.265 209 N C -1.697 173.834 175.510 0.036 0.000 1.184 209 N CA -1.439 51.645 53.050 0.057 0.000 0.943 209 N CB 0.984 39.506 38.487 0.058 0.000 1.080 209 N HN 0.350 nan 8.380 nan 0.000 0.477 210 P HA -0.024 nan 4.420 nan 0.000 0.255 210 P C 1.532 178.655 177.300 -0.295 0.000 1.248 210 P CA -0.115 62.910 63.100 -0.124 0.000 0.807 210 P CB 0.462 32.063 31.700 -0.164 0.000 1.150 211 L N 1.422 122.492 121.223 -0.255 0.000 2.010 211 L HA -0.193 4.147 4.340 0.000 0.000 0.219 211 L C 1.762 178.442 176.870 -0.315 0.000 1.077 211 L CA 2.204 56.785 54.840 -0.432 0.000 0.773 211 L CB -0.880 41.148 42.059 -0.053 0.000 0.892 211 L HN -0.119 nan 8.230 nan 0.000 0.436 212 E N -0.202 119.960 120.200 -0.064 0.000 2.474 212 E HA 0.312 4.662 4.350 0.000 0.000 0.195 212 E C 0.644 177.270 176.600 0.044 0.000 1.039 212 E CA 0.585 57.033 56.400 0.080 0.000 0.881 212 E CB -0.004 29.775 29.700 0.132 0.000 0.970 212 E HN 0.566 nan 8.360 nan 0.000 0.486 213 A N 0.686 123.480 122.820 -0.042 0.000 2.271 213 A HA 0.482 4.802 4.320 0.000 0.000 0.288 213 A C 1.115 178.654 177.584 -0.075 0.000 1.094 213 A CA -0.395 51.609 52.037 -0.055 0.000 0.828 213 A CB 0.484 19.456 19.000 -0.046 0.000 1.091 213 A HN 0.052 nan 8.150 nan 0.000 0.493 214 I N -1.341 119.171 120.570 -0.096 0.000 2.810 214 I HA 0.116 4.286 4.170 0.000 0.000 0.262 214 I C -0.378 175.541 176.117 -0.329 0.000 1.131 214 I CA 0.668 61.874 61.300 -0.157 0.000 1.453 214 I CB 0.007 37.963 38.000 -0.073 0.000 1.161 214 I HN 0.593 nan 8.210 nan 0.000 0.444 215 Y N 0.356 120.677 120.300 0.035 0.000 2.512 215 Y HA 0.554 5.104 4.550 0.000 0.000 0.348 215 Y C -0.276 175.686 175.900 0.103 0.000 0.990 215 Y CA -0.736 57.426 58.100 0.103 0.000 1.033 215 Y CB 1.787 40.371 38.460 0.206 0.000 1.259 215 Y HN -0.069 nan 8.280 nan 0.000 0.461 216 Q N 1.550 121.473 119.800 0.205 0.000 2.359 216 Q HA 0.768 5.108 4.340 0.000 0.000 0.274 216 Q C -1.020 175.035 176.000 0.091 0.000 1.074 216 Q CA -0.656 55.219 55.803 0.119 0.000 0.810 216 Q CB 2.587 31.350 28.738 0.042 0.000 1.342 216 Q HN 0.965 nan 8.270 nan 0.000 0.427 217 G N 0.448 109.277 108.800 0.048 0.000 2.321 217 G HA2 0.376 4.336 3.960 0.000 0.000 0.298 217 G HA3 0.376 4.336 3.960 0.000 0.000 0.298 217 G C -0.370 174.495 174.900 -0.059 0.000 1.385 217 G CA -0.141 44.957 45.100 -0.004 0.000 0.856 217 G HN 0.682 nan 8.290 nan 0.000 0.584 218 A N -0.842 121.912 122.820 -0.110 0.000 2.178 218 A HA 0.353 4.673 4.320 0.000 0.000 0.218 218 A C 2.157 179.502 177.584 -0.399 0.000 1.157 218 A CA 2.527 54.451 52.037 -0.188 0.000 0.689 218 A CB -0.361 18.533 19.000 -0.176 0.000 0.787 218 A HN 1.922 nan 8.150 nan 0.000 0.465 219 G N -1.731 106.846 108.800 -0.373 0.000 3.126 219 G HA2 0.334 4.294 3.960 0.000 0.000 0.224 219 G HA3 0.334 4.294 3.960 0.000 0.000 0.224 219 G C 1.320 176.119 174.900 -0.168 0.000 1.142 219 G CA 0.843 45.670 45.100 -0.456 0.000 0.759 219 G HN 0.585 nan 8.290 nan 0.000 0.550 220 A N 1.597 124.354 122.820 -0.104 0.000 1.903 220 A HA 0.040 4.360 4.320 0.000 0.000 0.219 220 A C 2.778 180.346 177.584 -0.027 0.000 1.191 220 A CA 2.413 54.430 52.037 -0.033 0.000 0.638 220 A CB -0.827 18.217 19.000 0.073 0.000 0.823 220 A HN 0.857 nan 8.150 nan 0.000 0.451 221 A N -0.818 122.019 122.820 0.029 0.000 2.032 221 A HA -0.174 4.146 4.320 0.000 0.000 0.221 221 A C 1.417 179.008 177.584 0.012 0.000 1.165 221 A CA 1.818 53.885 52.037 0.050 0.000 0.645 221 A CB -0.373 18.674 19.000 0.077 0.000 0.807 221 A HN 0.503 nan 8.150 nan 0.000 0.453 222 D N -1.203 119.196 120.400 -0.003 0.000 2.388 222 D HA 0.182 4.822 4.640 0.000 0.000 0.221 222 D C -0.422 175.763 176.300 -0.192 0.000 1.133 222 D CA -0.018 53.949 54.000 -0.055 0.000 0.831 222 D CB -0.095 40.703 40.800 -0.003 0.000 0.962 222 D HN 0.284 nan 8.370 nan 0.000 0.502 223 C N 1.160 120.226 119.300 -0.390 0.000 2.401 223 C HA 0.459 4.919 4.460 0.000 0.000 0.365 223 C C 0.600 175.162 174.990 -0.714 0.000 1.250 223 C CA -0.472 58.066 59.018 -0.799 0.000 2.131 223 C CB 0.787 27.552 27.740 -1.625 0.000 2.445 223 C HN 0.206 nan 8.230 nan 0.000 0.550 224 E N 0.664 120.567 120.200 -0.496 0.000 2.343 224 E HA 0.362 4.712 4.350 0.000 0.000 0.278 224 E C -1.376 175.244 176.600 0.033 0.000 0.910 224 E CA -0.485 55.869 56.400 -0.076 0.000 0.757 224 E CB 1.564 31.266 29.700 0.003 0.000 1.218 224 E HN 0.486 nan 8.360 nan 0.000 0.435 225 F N 1.759 121.859 119.950 0.249 0.000 2.459 225 F HA 0.055 4.582 4.527 0.000 0.000 0.346 225 F C 1.810 177.648 175.800 0.063 0.000 1.128 225 F CA 0.354 58.457 58.000 0.171 0.000 1.268 225 F CB 0.769 39.853 39.000 0.140 0.000 1.161 225 F HN 0.496 nan 8.300 nan 0.000 0.583 226 E N 1.221 121.556 120.200 0.224 0.000 2.201 226 E HA 0.042 4.392 4.350 0.000 0.000 0.193 226 E C -0.212 176.423 176.600 0.058 0.000 0.957 226 E CA 0.576 57.037 56.400 0.102 0.000 0.858 226 E CB 0.357 30.087 29.700 0.050 0.000 0.816 226 E HN 0.803 nan 8.360 nan 0.000 0.475 227 E N -0.502 119.723 120.200 0.042 0.000 2.403 227 E HA 0.505 4.855 4.350 0.000 0.000 0.280 227 E C -1.138 175.302 176.600 -0.268 0.000 1.101 227 E CA -0.523 55.787 56.400 -0.151 0.000 0.856 227 E CB 0.957 30.568 29.700 -0.148 0.000 1.303 227 E HN -0.134 nan 8.360 nan 0.000 0.441 228 I N 0.939 121.099 120.570 -0.684 0.000 2.686 228 I HA 0.548 4.718 4.170 0.000 0.000 0.295 228 I C -0.974 174.609 176.117 -0.889 0.000 1.114 228 I CA -0.939 59.883 61.300 -0.796 0.000 1.038 228 I CB 2.285 39.579 38.000 -1.176 0.000 1.238 228 I HN 0.562 nan 8.210 nan 0.000 0.420 229 S N 4.073 119.482 115.700 -0.485 0.000 2.549 229 S HA 0.776 5.246 4.470 0.000 0.000 0.280 229 S C -1.579 172.922 174.600 -0.164 0.000 1.109 229 S CA -0.434 57.554 58.200 -0.353 0.000 0.905 229 S CB 1.389 64.448 63.200 -0.235 0.000 1.081 229 S HN 0.472 nan 8.310 nan 0.000 0.477 230 Y N -0.037 120.176 120.300 -0.145 0.000 2.553 230 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 230 Y C -0.872 175.004 175.900 -0.039 0.000 1.019 230 Y CA -0.883 57.196 58.100 -0.034 0.000 1.032 230 Y CB 1.409 39.932 38.460 0.105 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 2.951 117.639 114.554 0.225 0.000 3.011 231 T HA 0.504 4.854 4.350 0.000 0.000 0.303 231 T C -1.437 173.359 174.700 0.159 0.000 0.997 231 T CA -0.638 61.508 62.100 0.077 0.000 1.007 231 T CB 1.367 70.222 68.868 -0.022 0.000 1.017 231 T HN 0.625 nan 8.240 nan 0.000 0.443 232 V N 4.219 124.204 119.914 0.120 0.000 2.394 232 V HA 0.476 4.596 4.120 0.000 0.000 0.282 232 V C -1.081 175.043 176.094 0.050 0.000 1.031 232 V CA -0.730 61.666 62.300 0.159 0.000 0.881 232 V CB 0.758 32.665 31.823 0.140 0.000 0.982 232 V HN 0.810 nan 8.190 nan 0.000 0.451 233 Y N 3.019 123.500 120.300 0.301 0.000 2.352 233 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 233 Y C 0.298 176.394 175.900 0.327 0.000 0.992 233 Y CA -0.346 57.927 58.100 0.288 0.000 1.100 233 Y CB 1.724 40.347 38.460 0.271 0.000 1.192 233 Y HN 0.553 nan 8.280 nan 0.000 0.458 234 Q N 2.117 122.179 119.800 0.438 0.000 2.290 234 Q HA 0.434 4.774 4.340 0.000 0.000 0.259 234 Q C -0.929 175.219 176.000 0.248 0.000 0.941 234 Q CA -0.557 55.414 55.803 0.281 0.000 0.912 234 Q CB 1.342 30.287 28.738 0.344 0.000 1.244 234 Q HN 0.657 nan 8.270 nan 0.000 0.441 235 S N 4.252 119.995 115.700 0.071 0.000 2.429 235 S HA 0.618 5.088 4.470 0.000 0.000 0.302 235 S C -1.377 173.280 174.600 0.096 0.000 1.115 235 S CA -0.359 57.906 58.200 0.108 0.000 1.095 235 S CB 0.202 63.577 63.200 0.291 0.000 0.987 235 S HN 0.564 nan 8.310 nan 0.000 0.474 236 Y N 2.128 122.415 120.300 -0.023 0.000 2.744 236 Y HA 0.722 5.272 4.550 0.000 0.000 0.330 236 Y C -1.847 174.038 175.900 -0.025 0.000 1.263 236 Y CA -1.569 56.507 58.100 -0.041 0.000 1.065 236 Y CB 0.869 39.306 38.460 -0.038 0.000 1.306 236 Y HN 0.394 nan 8.280 nan 0.000 0.459 237 L N 2.320 123.640 121.223 0.161 0.000 2.313 237 L HA 0.481 4.821 4.340 0.000 0.000 0.283 237 L C -1.011 175.968 176.870 0.182 0.000 1.013 237 L CA -0.568 54.306 54.840 0.056 0.000 0.816 237 L CB 1.475 43.541 42.059 0.013 0.000 1.236 237 L HN 0.667 nan 8.230 nan 0.000 0.419 238 D N 1.348 121.835 120.400 0.144 0.000 2.384 238 D HA 0.271 4.911 4.640 0.000 0.000 0.250 238 D C -0.411 175.947 176.300 0.097 0.000 1.029 238 D CA -0.053 54.059 54.000 0.187 0.000 0.990 238 D CB 1.265 42.216 40.800 0.252 0.000 1.175 238 D HN 0.427 nan 8.370 nan 0.000 0.532 239 Q N 0.006 119.852 119.800 0.076 0.000 2.460 239 Q HA -0.184 4.156 4.340 0.000 0.000 0.311 239 Q C -0.510 175.495 176.000 0.009 0.000 1.396 239 Q CA 0.116 55.951 55.803 0.054 0.000 0.838 239 Q CB -1.369 27.412 28.738 0.071 0.000 1.140 239 Q HN 0.409 nan 8.270 nan 0.000 0.415 240 L N 2.135 123.306 121.223 -0.087 0.000 2.499 240 L HA 0.168 4.508 4.340 0.000 0.000 0.273 240 L C -1.147 175.687 176.870 -0.060 0.000 1.195 240 L CA -1.355 53.374 54.840 -0.185 0.000 0.882 240 L CB -0.291 41.427 42.059 -0.567 0.000 1.133 240 L HN 0.078 nan 8.230 nan 0.000 0.483 241 P HA 0.071 nan 4.420 nan 0.000 0.268 241 P C -0.764 176.635 177.300 0.165 0.000 1.204 241 P CA -0.096 63.048 63.100 0.073 0.000 0.768 241 P CB 1.182 32.911 31.700 0.047 0.000 0.842 242 V N 2.924 122.943 119.914 0.175 0.000 2.513 242 V HA 0.742 4.862 4.120 0.000 0.000 0.299 242 V C 0.897 177.049 176.094 0.097 0.000 1.035 242 V CA -0.095 62.318 62.300 0.187 0.000 0.889 242 V CB 1.652 33.570 31.823 0.158 0.000 0.988 242 V HN 0.904 nan 8.190 nan 0.000 0.440 243 G N 1.815 110.660 108.800 0.075 0.000 3.222 243 G HA2 0.427 4.387 3.960 0.000 0.000 0.263 243 G HA3 0.427 4.387 3.960 0.000 0.000 0.263 243 G C 0.047 174.962 174.900 0.025 0.000 1.312 243 G CA -0.316 44.811 45.100 0.045 0.000 0.934 243 G HN 0.541 nan 8.290 nan 0.000 0.577 244 Q N -0.309 119.502 119.800 0.019 0.000 1.817 244 Q HA -0.262 4.078 4.340 0.000 0.000 0.290 244 Q C 2.193 178.193 176.000 0.000 0.000 1.048 244 Q CA 2.163 57.971 55.803 0.009 0.000 0.889 244 Q CB -0.383 28.361 28.738 0.010 0.000 0.991 244 Q HN 0.462 nan 8.270 nan 0.000 0.416 245 N N 0.201 118.901 118.700 0.000 0.000 2.334 245 N HA -0.073 4.667 4.740 0.000 0.000 0.187 245 N C 0.735 176.232 175.510 -0.022 0.000 1.016 245 N CA 1.361 54.407 53.050 -0.007 0.000 0.879 245 N CB -0.084 38.405 38.487 0.002 0.000 0.965 245 N HN 0.512 nan 8.380 nan 0.000 0.438 246 G N -1.413 107.366 108.800 -0.034 0.000 2.295 246 G HA2 -0.175 3.785 3.960 0.000 0.000 0.195 246 G HA3 -0.175 3.785 3.960 0.000 0.000 0.195 246 G C -1.026 173.880 174.900 0.009 0.000 1.269 246 G CA -0.684 44.357 45.100 -0.098 0.000 1.170 246 G HN 0.155 nan 8.290 nan 0.000 0.511 247 Y N 0.564 120.874 120.300 0.017 0.000 2.712 247 Y HA 0.315 4.865 4.550 0.000 0.000 0.333 247 Y C 1.416 177.326 175.900 0.017 0.000 1.225 247 Y CA -0.153 57.959 58.100 0.019 0.000 1.499 247 Y CB 0.375 38.849 38.460 0.023 0.000 1.288 247 Y HN 0.285 nan 8.280 nan 0.000 0.575 248 I N 6.143 126.830 120.570 0.196 0.000 2.308 248 I HA 0.127 4.297 4.170 0.000 0.000 0.293 248 I C -0.605 175.557 176.117 0.076 0.000 1.078 248 I CA 0.251 61.612 61.300 0.101 0.000 1.292 248 I CB 0.000 38.042 38.000 0.070 0.000 1.423 248 I HN 0.341 nan 8.210 nan 0.000 0.493 249 L N 8.694 129.959 121.223 0.069 0.000 2.408 249 L HA 0.506 4.846 4.340 0.000 0.000 0.268 249 L C -2.391 174.494 176.870 0.025 0.000 0.986 249 L CA -1.903 52.964 54.840 0.044 0.000 0.820 249 L CB 2.349 44.448 42.059 0.066 0.000 1.303 249 L HN 0.340 nan 8.230 nan 0.000 0.411 250 P HA 0.152 nan 4.420 nan 0.000 0.273 250 P C 0.701 177.998 177.300 -0.005 0.000 1.428 250 P CA -0.212 62.885 63.100 -0.004 0.000 0.995 250 P CB 0.676 32.366 31.700 -0.016 0.000 1.286 251 L N 2.776 123.999 121.223 -0.000 0.000 2.079 251 L HA -0.177 4.163 4.340 0.000 0.000 0.210 251 L C 2.419 179.280 176.870 -0.015 0.000 1.081 251 L CA 1.421 56.262 54.840 0.001 0.000 0.752 251 L CB -0.552 41.511 42.059 0.006 0.000 0.896 251 L HN 0.270 nan 8.230 nan 0.000 0.433 252 I N -0.474 120.076 120.570 -0.033 0.000 2.233 252 I HA -0.243 3.927 4.170 0.000 0.000 0.243 252 I C 2.111 178.179 176.117 -0.081 0.000 1.093 252 I CA 1.024 62.289 61.300 -0.059 0.000 1.380 252 I CB -0.430 37.525 38.000 -0.075 0.000 1.067 252 I HN 0.207 nan 8.210 nan 0.000 0.413 253 D N 1.308 121.660 120.400 -0.081 0.000 2.106 253 D HA -0.178 4.462 4.640 0.000 0.000 0.191 253 D C 2.163 178.433 176.300 -0.050 0.000 0.997 253 D CA 1.479 55.424 54.000 -0.092 0.000 0.834 253 D CB -0.394 40.369 40.800 -0.062 0.000 0.956 253 D HN 0.271 nan 8.370 nan 0.000 0.448 254 L N 0.308 121.523 121.223 -0.013 0.000 2.551 254 L HA -0.012 4.328 4.340 0.000 0.000 0.228 254 L C 1.520 178.410 176.870 0.033 0.000 1.153 254 L CA 0.705 55.559 54.840 0.023 0.000 0.851 254 L CB -0.236 41.842 42.059 0.032 0.000 0.959 254 L HN 0.031 nan 8.230 nan 0.000 0.451 255 S N -3.261 112.441 115.700 0.003 0.000 2.663 255 S HA 0.179 4.649 4.470 0.000 0.000 0.243 255 S C 0.503 175.091 174.600 -0.019 0.000 1.009 255 S CA -0.558 57.646 58.200 0.006 0.000 0.988 255 S CB 0.182 63.383 63.200 0.003 0.000 0.896 255 S HN 0.085 nan 8.310 nan 0.000 0.502 256 T N 2.820 117.349 114.554 -0.042 0.000 2.855 256 T HA 0.598 4.948 4.350 0.000 0.000 0.281 256 T C -0.572 174.106 174.700 -0.038 0.000 1.007 256 T CA -0.594 61.461 62.100 -0.076 0.000 1.009 256 T CB 1.327 70.076 68.868 -0.197 0.000 0.983 256 T HN 0.254 nan 8.240 nan 0.000 0.455 257 L N 3.032 124.232 121.223 -0.040 0.000 2.295 257 L HA 0.489 4.829 4.340 0.000 0.000 0.285 257 L C -0.998 175.939 176.870 0.112 0.000 1.035 257 L CA -1.123 53.670 54.840 -0.078 0.000 0.806 257 L CB 0.824 42.728 42.059 -0.259 0.000 1.214 257 L HN 0.625 nan 8.230 nan 0.000 0.426 258 Y N 4.268 124.604 120.300 0.060 0.000 2.402 258 Y HA 0.485 5.035 4.550 0.000 0.000 0.332 258 Y C -0.878 174.965 175.900 -0.095 0.000 0.960 258 Y CA -1.151 57.043 58.100 0.158 0.000 1.228 258 Y CB 0.622 39.308 38.460 0.377 0.000 1.120 258 Y HN 0.529 nan 8.280 nan 0.000 0.491 259 N N 5.057 123.320 118.700 -0.727 0.000 2.312 259 N HA 0.552 5.292 4.740 0.000 0.000 0.296 259 N C -1.898 173.102 175.510 -0.850 0.000 1.193 259 N CA -0.627 51.924 53.050 -0.832 0.000 0.773 259 N CB 2.305 40.300 38.487 -0.819 0.000 1.435 259 N HN 0.487 nan 8.380 nan 0.000 0.484 260 L N 0.730 121.655 121.223 -0.497 0.000 2.346 260 L HA 0.521 4.861 4.340 0.000 0.000 0.276 260 L C 0.023 176.877 176.870 -0.026 0.000 1.006 260 L CA -0.212 54.506 54.840 -0.203 0.000 0.817 260 L CB 1.449 43.352 42.059 -0.259 0.000 1.272 260 L HN 0.477 nan 8.230 nan 0.000 0.421 261 E N 2.079 122.401 120.200 0.204 0.000 2.412 261 E HA 0.476 4.826 4.350 0.000 0.000 0.279 261 E C -1.537 175.152 176.600 0.148 0.000 0.984 261 E CA -0.915 55.600 56.400 0.192 0.000 0.788 261 E CB 2.972 32.852 29.700 0.300 0.000 1.277 261 E HN 0.644 nan 8.360 nan 0.000 0.455 262 N N -0.133 118.590 118.700 0.040 0.000 2.455 262 N HA 0.533 5.273 4.740 0.000 0.000 0.278 262 N C -1.268 174.270 175.510 0.046 0.000 1.291 262 N CA -0.575 52.429 53.050 -0.076 0.000 0.780 262 N CB 2.113 40.432 38.487 -0.281 0.000 1.520 262 N HN 0.490 nan 8.380 nan 0.000 0.486 263 S N -1.252 114.485 115.700 0.061 0.000 2.656 263 S HA 0.862 5.332 4.470 0.000 0.000 0.273 263 S C -1.495 173.174 174.600 0.114 0.000 1.168 263 S CA -0.959 57.305 58.200 0.107 0.000 0.817 263 S CB 1.237 64.525 63.200 0.147 0.000 1.146 263 S HN 1.035 nan 8.310 nan 0.000 0.475 264 A N 0.945 123.838 122.820 0.121 0.000 2.355 264 A HA 0.810 5.130 4.320 0.000 0.000 0.317 264 A C -1.026 176.636 177.584 0.130 0.000 1.094 264 A CA -0.677 51.438 52.037 0.130 0.000 0.764 264 A CB 1.256 20.334 19.000 0.130 0.000 1.230 264 A HN 0.614 nan 8.150 nan 0.000 0.448 265 Q N 0.383 120.278 119.800 0.159 0.000 2.353 265 Q HA 0.735 5.075 4.340 0.000 0.000 0.268 265 Q C -0.556 175.592 176.000 0.247 0.000 1.045 265 Q CA -0.437 55.505 55.803 0.232 0.000 0.811 265 Q CB 2.216 31.142 28.738 0.313 0.000 1.305 265 Q HN 0.978 nan 8.270 nan 0.000 0.447 266 A N -0.278 122.697 122.820 0.259 0.000 2.435 266 A HA 0.911 5.231 4.320 0.000 0.000 0.296 266 A C 0.304 178.034 177.584 0.243 0.000 1.147 266 A CA -0.169 51.941 52.037 0.122 0.000 0.775 266 A CB 1.542 20.582 19.000 0.066 0.000 1.340 266 A HN 0.975 nan 8.150 nan 0.000 0.427 267 G N -0.851 107.985 108.800 0.060 0.000 2.157 267 G HA2 0.024 3.984 3.960 0.000 0.000 0.118 267 G HA3 0.024 3.984 3.960 0.000 0.000 0.118 267 G C -0.463 174.485 174.900 0.080 0.000 1.032 267 G CA -0.127 45.080 45.100 0.178 0.000 0.697 267 G HN 0.741 nan 8.290 nan 0.000 0.495 268 L N 1.970 123.000 121.223 -0.322 0.000 2.349 268 L HA 0.735 5.075 4.340 0.000 0.000 0.275 268 L C 0.901 177.693 176.870 -0.130 0.000 1.115 268 L CA 0.464 55.074 54.840 -0.383 0.000 0.820 268 L CB 1.617 43.293 42.059 -0.638 0.000 1.135 268 L HN 0.404 nan 8.230 nan 0.000 0.445 269 T N 0.381 114.893 114.554 -0.070 0.000 2.933 269 T HA 0.537 4.887 4.350 0.000 0.000 0.305 269 T C -2.830 171.843 174.700 -0.044 0.000 1.092 269 T CA -2.336 59.742 62.100 -0.036 0.000 1.008 269 T CB 1.805 70.671 68.868 -0.003 0.000 1.102 269 T HN 0.140 nan 8.240 nan 0.000 0.469 270 P HA 0.127 nan 4.420 nan 0.000 0.261 270 P C 0.215 177.490 177.300 -0.043 0.000 1.173 270 P CA 0.736 63.812 63.100 -0.040 0.000 0.760 270 P CB -0.170 31.515 31.700 -0.024 0.000 0.783 271 N N -1.125 117.535 118.700 -0.067 0.000 2.778 271 N HA -0.154 4.586 4.740 0.000 0.000 0.249 271 N C -0.688 174.791 175.510 -0.051 0.000 1.069 271 N CA 0.293 53.305 53.050 -0.064 0.000 0.831 271 N CB -1.408 37.063 38.487 -0.027 0.000 1.142 271 N HN 0.130 nan 8.380 nan 0.000 0.573 272 V N 0.632 120.515 119.914 -0.052 0.000 2.513 272 V HA 0.258 4.378 4.120 0.000 0.000 0.299 272 V C 0.019 176.097 176.094 -0.026 0.000 1.035 272 V CA -0.714 61.577 62.300 -0.015 0.000 0.889 272 V CB 1.795 33.626 31.823 0.014 0.000 0.988 272 V HN 0.016 nan 8.190 nan 0.000 0.440 273 D N 3.248 123.651 120.400 0.005 0.000 2.382 273 D HA 0.141 4.781 4.640 0.000 0.000 0.259 273 D C -0.550 175.781 176.300 0.051 0.000 1.224 273 D CA 0.413 54.417 54.000 0.007 0.000 0.894 273 D CB 0.417 41.255 40.800 0.064 0.000 1.127 273 D HN 0.350 nan 8.370 nan 0.000 0.487 274 F N 3.666 123.535 119.950 -0.135 0.000 2.391 274 F HA 0.306 4.833 4.527 0.000 0.000 0.359 274 F C -0.625 175.120 175.800 -0.091 0.000 1.122 274 F CA -0.746 57.184 58.000 -0.116 0.000 1.120 274 F CB 0.728 39.628 39.000 -0.167 0.000 1.142 274 F HN -0.004 nan 8.300 nan 0.000 0.483 275 V N 7.063 126.721 119.914 -0.427 0.000 2.384 275 V HA 0.364 4.484 4.120 0.000 0.000 0.287 275 V C -0.581 175.262 176.094 -0.419 0.000 1.020 275 V CA -0.875 61.238 62.300 -0.312 0.000 0.850 275 V CB 1.454 33.157 31.823 -0.199 0.000 0.987 275 V HN 0.483 nan 8.190 nan 0.000 0.436 276 V N 5.302 125.067 119.914 -0.249 0.000 2.311 276 V HA 0.308 4.428 4.120 0.000 0.000 0.275 276 V C 0.195 176.156 176.094 -0.220 0.000 1.022 276 V CA -0.700 61.466 62.300 -0.224 0.000 0.830 276 V CB 1.103 32.867 31.823 -0.098 0.000 1.012 276 V HN 0.805 nan 8.190 nan 0.000 0.452 277 Q N 2.872 122.550 119.800 -0.204 0.000 2.364 277 Q HA 0.210 4.550 4.340 0.000 0.000 0.267 277 Q C -0.679 175.167 176.000 -0.257 0.000 0.999 277 Q CA 0.118 55.820 55.803 -0.168 0.000 0.886 277 Q CB 0.868 29.533 28.738 -0.122 0.000 1.243 277 Q HN 0.623 nan 8.270 nan 0.000 0.415 278 Y N 0.083 120.261 120.300 -0.202 0.000 2.402 278 Y HA 0.153 4.703 4.550 0.000 0.000 0.333 278 Y C 0.734 176.492 175.900 -0.238 0.000 1.076 278 Y CA -0.342 57.514 58.100 -0.407 0.000 1.299 278 Y CB 0.779 38.919 38.460 -0.532 0.000 1.197 278 Y HN 0.616 nan 8.280 nan 0.000 0.517 279 A N 5.092 127.855 122.820 -0.095 0.000 2.897 279 A HA 0.076 4.396 4.320 0.000 0.000 0.287 279 A C 0.149 177.630 177.584 -0.171 0.000 1.748 279 A CA -0.676 51.288 52.037 -0.121 0.000 1.397 279 A CB -1.218 17.664 19.000 -0.196 0.000 1.049 279 A HN 0.782 nan 8.150 nan 0.000 0.592 280 N N 0.711 119.333 118.700 -0.130 0.000 2.265 280 N HA 0.145 4.885 4.740 0.000 0.000 0.231 280 N C 0.875 176.277 175.510 -0.180 0.000 1.266 280 N CA 0.515 53.506 53.050 -0.099 0.000 0.862 280 N CB 0.150 38.569 38.487 -0.114 0.000 1.100 280 N HN 0.537 nan 8.380 nan 0.000 0.439 281 L N -1.991 119.191 121.223 -0.069 0.000 2.614 281 L HA -0.260 4.080 4.340 0.000 0.000 0.448 281 L C -0.111 176.954 176.870 0.324 0.000 0.707 281 L CA 1.329 56.214 54.840 0.075 0.000 3.083 281 L CB -1.693 40.348 42.059 -0.030 0.000 0.738 281 L HN 0.653 nan 8.230 nan 0.000 0.734 282 Y N 0.402 120.702 120.300 0.001 0.000 2.326 282 Y HA 0.380 4.930 4.550 0.000 0.000 0.333 282 Y C 0.982 176.854 175.900 -0.046 0.000 1.240 282 Y CA -0.731 57.217 58.100 -0.253 0.000 1.365 282 Y CB 0.444 38.256 38.460 -1.080 0.000 1.289 282 Y HN -0.036 nan 8.280 nan 0.000 0.548 283 R N 2.487 123.054 120.500 0.111 0.000 2.278 283 R HA 0.212 4.552 4.340 0.000 0.000 0.322 283 R C -1.803 174.550 176.300 0.087 0.000 1.058 283 R CA -0.496 55.673 56.100 0.114 0.000 0.991 283 R CB 0.117 30.422 30.300 0.009 0.000 1.140 283 R HN 0.482 nan 8.270 nan 0.000 0.518 284 Y N 3.276 123.690 120.300 0.190 0.000 2.531 284 Y HA 0.024 4.574 4.550 0.000 0.000 0.347 284 Y C 1.325 177.297 175.900 0.120 0.000 1.024 284 Y CA -0.229 57.999 58.100 0.213 0.000 1.306 284 Y CB 0.466 39.065 38.460 0.231 0.000 1.149 284 Y HN 0.483 nan 8.280 nan 0.000 0.527 285 L N 1.905 123.248 121.223 0.201 0.000 2.131 285 L HA 0.011 4.351 4.340 0.000 0.000 0.206 285 L C 0.796 177.782 176.870 0.194 0.000 1.087 285 L CA 0.683 55.582 54.840 0.097 0.000 0.767 285 L CB -0.135 41.890 42.059 -0.056 0.000 0.917 285 L HN 0.625 nan 8.230 nan 0.000 0.441 286 S N -2.053 113.826 115.700 0.299 0.000 2.570 286 S HA 0.594 5.064 4.470 0.000 0.000 0.270 286 S C -0.628 174.184 174.600 0.352 0.000 1.149 286 S CA -0.703 57.650 58.200 0.254 0.000 0.837 286 S CB 2.338 65.732 63.200 0.324 0.000 1.124 286 S HN -0.074 nan 8.310 nan 0.000 0.465 287 T N 1.998 116.675 114.554 0.205 0.000 2.921 287 T HA 0.595 4.945 4.350 0.000 0.000 0.297 287 T C -0.923 173.767 174.700 -0.016 0.000 1.013 287 T CA -0.418 61.754 62.100 0.120 0.000 0.990 287 T CB 0.863 69.830 68.868 0.164 0.000 1.023 287 T HN 0.660 nan 8.240 nan 0.000 0.447 288 I N 2.339 122.842 120.570 -0.112 0.000 2.465 288 I HA 0.701 4.871 4.170 0.000 0.000 0.291 288 I C -0.273 175.713 176.117 -0.220 0.000 1.014 288 I CA -1.009 60.263 61.300 -0.048 0.000 1.093 288 I CB 1.718 39.787 38.000 0.116 0.000 1.267 288 I HN 0.717 nan 8.210 nan 0.000 0.431 289 A N 6.498 129.230 122.820 -0.147 0.000 2.335 289 A HA 0.736 5.056 4.320 0.000 0.000 0.304 289 A C -1.004 176.655 177.584 0.125 0.000 1.118 289 A CA -0.470 51.496 52.037 -0.118 0.000 0.757 289 A CB 1.290 20.140 19.000 -0.250 0.000 1.188 289 A HN 0.406 nan 8.150 nan 0.000 0.460 290 V N 3.439 123.441 119.914 0.148 0.000 2.347 290 V HA 0.293 4.413 4.120 0.000 0.000 0.280 290 V C -0.625 175.644 176.094 0.291 0.000 1.021 290 V CA -0.398 62.031 62.300 0.214 0.000 0.847 290 V CB 1.132 33.037 31.823 0.138 0.000 0.990 290 V HN 0.779 nan 8.190 nan 0.000 0.444 291 F N 5.324 125.356 119.950 0.136 0.000 2.515 291 F HA 0.356 4.883 4.527 0.000 0.000 0.353 291 F C 0.469 176.138 175.800 -0.220 0.000 1.213 291 F CA -1.758 56.242 58.000 -0.000 0.000 1.194 291 F CB 0.130 39.163 39.000 0.055 0.000 1.488 291 F HN 0.605 nan 8.300 nan 0.000 0.619 292 D N 4.158 124.528 120.400 -0.050 0.000 2.435 292 D HA -0.025 4.615 4.640 0.000 0.000 0.230 292 D C -0.094 175.884 176.300 -0.537 0.000 1.215 292 D CA 0.058 53.699 54.000 -0.598 0.000 0.947 292 D CB -0.310 40.373 40.800 -0.196 0.000 1.048 292 D HN 0.253 nan 8.370 nan 0.000 0.512 293 N N 2.828 120.974 118.700 -0.923 0.000 3.050 293 N HA 0.203 4.943 4.740 0.000 0.000 0.289 293 N C 0.791 176.014 175.510 -0.477 0.000 1.209 293 N CA 0.458 53.025 53.050 -0.805 0.000 1.154 293 N CB -0.446 37.353 38.487 -1.146 0.000 1.444 293 N HN 0.613 nan 8.380 nan 0.000 0.529 294 G N 0.917 109.530 108.800 -0.312 0.000 2.273 294 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 294 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 294 G C 0.957 175.735 174.900 -0.204 0.000 1.047 294 G CA 0.526 45.505 45.100 -0.201 0.000 0.869 294 G HN 1.118 nan 8.290 nan 0.000 0.502 295 G N -2.402 106.232 108.800 -0.277 0.000 2.195 295 G HA2 -0.044 3.916 3.960 0.000 0.000 0.246 295 G HA3 -0.044 3.916 3.960 0.000 0.000 0.246 295 G C 0.433 175.218 174.900 -0.192 0.000 0.984 295 G CA 0.657 45.667 45.100 -0.150 0.000 0.633 295 G HN 1.727 nan 8.290 nan 0.000 0.525 296 S N 0.140 115.596 115.700 -0.407 0.000 2.489 296 S HA 0.764 5.234 4.470 0.000 0.000 0.291 296 S C -0.814 173.403 174.600 -0.637 0.000 1.151 296 S CA -0.324 57.682 58.200 -0.324 0.000 1.082 296 S CB 0.869 63.907 63.200 -0.269 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.978 122.820 119.950 -0.180 0.000 2.445 297 F HA 0.436 4.963 4.527 0.000 0.000 0.348 297 F C 0.458 176.192 175.800 -0.110 0.000 1.125 297 F CA -0.859 57.043 58.000 -0.163 0.000 0.983 297 F CB 1.132 40.039 39.000 -0.155 0.000 1.198 297 F HN 0.385 nan 8.300 nan 0.000 0.436 298 N N 1.461 120.154 118.700 -0.013 0.000 2.417 298 N HA 0.490 5.230 4.740 0.000 0.000 0.300 298 N C -0.422 175.150 175.510 0.104 0.000 1.102 298 N CA -0.675 52.388 53.050 0.022 0.000 0.886 298 N CB 2.216 40.677 38.487 -0.043 0.000 1.203 298 N HN 0.568 nan 8.380 nan 0.000 0.496 299 A N 0.666 123.547 122.820 0.100 0.000 3.063 299 A HA 0.456 4.776 4.320 0.000 0.000 0.263 299 A C 1.360 179.052 177.584 0.181 0.000 1.736 299 A CA 0.329 52.446 52.037 0.133 0.000 1.408 299 A CB -1.426 17.633 19.000 0.098 0.000 1.108 299 A HN 0.911 nan 8.150 nan 0.000 0.621 300 G N 1.088 110.057 108.800 0.281 0.000 2.302 300 G HA2 -0.423 3.537 3.960 0.000 0.000 0.263 300 G HA3 -0.423 3.537 3.960 0.000 0.000 0.263 300 G C 1.357 176.338 174.900 0.135 0.000 0.995 300 G CA 1.566 46.821 45.100 0.258 0.000 0.622 300 G HN 1.577 nan 8.290 nan 0.000 0.538 301 T N -0.690 113.925 114.554 0.102 0.000 3.025 301 T HA 0.041 4.391 4.350 0.000 0.000 0.270 301 T C 1.485 176.210 174.700 0.043 0.000 1.126 301 T CA 1.873 64.008 62.100 0.059 0.000 1.105 301 T CB -0.233 68.659 68.868 0.041 0.000 0.884 301 T HN 0.622 nan 8.240 nan 0.000 0.522 302 D N 0.311 120.746 120.400 0.059 0.000 2.368 302 D HA 0.250 4.891 4.640 0.000 0.000 0.218 302 D C 0.170 176.546 176.300 0.126 0.000 1.112 302 D CA -0.498 53.543 54.000 0.068 0.000 0.834 302 D CB -0.285 40.514 40.800 -0.001 0.000 0.953 302 D HN 0.482 nan 8.370 nan 0.000 0.505 303 I N 0.470 121.072 120.570 0.053 0.000 2.545 303 I HA 0.223 4.393 4.170 0.000 0.000 0.292 303 I C 0.599 176.661 176.117 -0.092 0.000 1.040 303 I CA -0.862 60.400 61.300 -0.063 0.000 1.068 303 I CB 2.146 40.051 38.000 -0.159 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.828 122.422 118.700 -0.176 0.000 2.220 304 N HA 0.013 4.753 4.740 0.000 0.000 0.182 304 N C -0.578 174.925 175.510 -0.012 0.000 1.023 304 N CA 1.342 54.328 53.050 -0.108 0.000 0.856 304 N CB 0.285 38.661 38.487 -0.185 0.000 0.997 304 N HN 0.627 nan 8.380 nan 0.000 0.429 305 Y N -1.863 118.364 120.300 -0.121 0.000 2.713 305 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 305 Y C -1.777 173.957 175.900 -0.277 0.000 1.222 305 Y CA -1.463 56.550 58.100 -0.145 0.000 1.061 305 Y CB 0.481 38.896 38.460 -0.075 0.000 1.314 305 Y HN -0.282 nan 8.280 nan 0.000 0.453 306 L N 1.604 122.782 121.223 -0.075 0.000 2.333 306 L HA 0.928 5.268 4.340 0.000 0.000 0.263 306 L C -0.141 176.614 176.870 -0.191 0.000 1.014 306 L CA -0.546 54.009 54.840 -0.474 0.000 0.820 306 L CB 2.217 43.499 42.059 -1.296 0.000 1.352 306 L HN 0.897 nan 8.230 nan 0.000 0.421 307 S N -0.154 115.331 115.700 -0.358 0.000 2.636 307 S HA 0.546 5.016 4.470 0.000 0.000 0.266 307 S C -2.095 172.385 174.600 -0.199 0.000 1.147 307 S CA -0.635 57.533 58.200 -0.052 0.000 0.815 307 S CB 1.530 64.726 63.200 -0.006 0.000 1.119 307 S HN 0.577 nan 8.310 nan 0.000 0.470 308 Q N 1.242 121.036 119.800 -0.011 0.000 2.330 308 Q HA 0.543 4.883 4.340 0.000 0.000 0.269 308 Q C -0.948 175.040 176.000 -0.021 0.000 1.022 308 Q CA -0.584 55.233 55.803 0.023 0.000 0.796 308 Q CB 2.252 31.054 28.738 0.107 0.000 1.271 308 Q HN 0.551 nan 8.270 nan 0.000 0.450 309 R N 1.108 121.590 120.500 -0.030 0.000 2.686 309 R HA 0.554 4.894 4.340 0.000 0.000 0.283 309 R C -0.850 175.389 176.300 -0.103 0.000 0.978 309 R CA -0.227 55.828 56.100 -0.074 0.000 0.897 309 R CB 1.702 31.954 30.300 -0.080 0.000 1.192 309 R HN 0.744 nan 8.270 nan 0.000 0.457 310 T N -0.068 114.404 114.554 -0.136 0.000 2.948 310 T HA 0.517 4.867 4.350 0.000 0.000 0.285 310 T C 0.443 175.041 174.700 -0.171 0.000 1.019 310 T CA -0.667 61.347 62.100 -0.144 0.000 1.013 310 T CB 1.609 70.374 68.868 -0.171 0.000 1.117 310 T HN 0.624 nan 8.240 nan 0.000 0.533 311 A N 1.942 124.678 122.820 -0.140 0.000 3.092 311 A HA 0.262 4.582 4.320 0.000 0.000 0.278 311 A C 0.558 178.086 177.584 -0.093 0.000 1.956 311 A CA -0.341 51.595 52.037 -0.167 0.000 1.501 311 A CB -1.606 17.343 19.000 -0.086 0.000 0.977 311 A HN 0.716 nan 8.150 nan 0.000 0.607 312 N N -0.487 118.171 118.700 -0.071 0.000 1.938 312 N HA 0.153 4.893 4.740 0.000 0.000 0.225 312 N C -0.272 175.416 175.510 0.298 0.000 1.400 312 N CA -0.068 53.051 53.050 0.114 0.000 0.772 312 N CB 0.114 38.651 38.487 0.082 0.000 1.124 312 N HN 0.401 nan 8.380 nan 0.000 0.513 313 F N -0.423 119.513 119.950 -0.025 0.000 2.737 313 F HA -0.216 4.311 4.527 0.000 0.000 0.288 313 F C 0.277 176.055 175.800 -0.037 0.000 0.708 313 F CA 0.147 58.130 58.000 -0.027 0.000 1.483 313 F CB -1.925 37.062 39.000 -0.022 0.000 1.745 313 F HN -0.080 nan 8.300 nan 0.000 0.354 314 S N 1.105 116.845 115.700 0.066 0.000 2.422 314 S HA 0.328 4.798 4.470 0.000 0.000 0.298 314 S C -0.081 174.501 174.600 -0.029 0.000 1.118 314 S CA -0.646 57.564 58.200 0.017 0.000 1.083 314 S CB 0.510 63.710 63.200 -0.001 0.000 0.971 314 S HN 0.182 nan 8.310 nan 0.000 0.478 315 D N 3.361 123.744 120.400 -0.029 0.000 2.264 315 D HA 0.152 4.792 4.640 0.000 0.000 0.250 315 D C 1.116 177.386 176.300 -0.050 0.000 1.113 315 D CA -0.011 53.962 54.000 -0.046 0.000 0.871 315 D CB 1.771 42.536 40.800 -0.058 0.000 1.167 315 D HN 0.712 nan 8.370 nan 0.000 0.447 316 T N -0.450 114.071 114.554 -0.055 0.000 3.065 316 T HA 0.004 4.354 4.350 0.000 0.000 0.252 316 T C 0.977 175.653 174.700 -0.040 0.000 1.099 316 T CA -0.122 61.943 62.100 -0.058 0.000 1.063 316 T CB 0.171 68.988 68.868 -0.085 0.000 0.948 316 T HN 0.591 nan 8.240 nan 0.000 0.506 317 R N 0.276 120.767 120.500 -0.015 0.000 2.714 317 R HA 0.310 4.650 4.340 0.000 0.000 0.214 317 R C -0.868 175.484 176.300 0.087 0.000 1.474 317 R CA -0.647 55.458 56.100 0.008 0.000 1.435 317 R CB -0.315 29.962 30.300 -0.039 0.000 1.517 317 R HN 0.084 nan 8.270 nan 0.000 0.748 318 K N 2.985 123.396 120.400 0.019 0.000 2.292 318 K HA 0.279 4.599 4.320 0.000 0.000 0.290 318 K C -0.945 175.669 176.600 0.024 0.000 1.083 318 K CA -0.167 56.108 56.287 -0.019 0.000 0.918 318 K CB 0.432 32.816 32.500 -0.193 0.000 1.089 318 K HN 0.447 nan 8.250 nan 0.000 0.473 319 L N 3.384 124.713 121.223 0.178 0.000 2.370 319 L HA 0.354 4.694 4.340 0.000 0.000 0.266 319 L C -0.289 176.718 176.870 0.229 0.000 1.002 319 L CA -1.384 53.582 54.840 0.210 0.000 0.818 319 L CB 1.924 44.169 42.059 0.310 0.000 1.325 319 L HN 0.715 nan 8.230 nan 0.000 0.418 320 D N 0.711 121.216 120.400 0.176 0.000 2.368 320 D HA 0.126 4.766 4.640 0.000 0.000 0.240 320 D C -2.096 174.314 176.300 0.184 0.000 1.169 320 D CA -1.143 52.953 54.000 0.160 0.000 0.906 320 D CB 0.626 41.499 40.800 0.122 0.000 1.187 320 D HN 0.208 nan 8.370 nan 0.000 0.435 321 P HA -0.196 nan 4.420 nan 0.000 0.216 321 P C 1.006 178.470 177.300 0.273 0.000 1.153 321 P CA 1.499 64.696 63.100 0.162 0.000 0.858 321 P CB 0.112 31.870 31.700 0.098 0.000 0.789 322 K N -1.212 119.312 120.400 0.206 0.000 2.097 322 K HA -0.047 4.273 4.320 0.000 0.000 0.205 322 K C 1.914 178.635 176.600 0.201 0.000 1.050 322 K CA 1.537 57.941 56.287 0.195 0.000 0.938 322 K CB -0.623 31.958 32.500 0.136 0.000 0.718 322 K HN 0.164 nan 8.250 nan 0.000 0.442 323 T N 0.477 115.147 114.554 0.194 0.000 2.904 323 T HA -0.143 4.207 4.350 0.000 0.000 0.267 323 T C 1.184 176.008 174.700 0.207 0.000 1.059 323 T CA 0.603 62.800 62.100 0.163 0.000 1.137 323 T CB -0.133 68.812 68.868 0.128 0.000 0.879 323 T HN 0.427 nan 8.240 nan 0.000 0.467 324 W N 2.275 123.642 121.300 0.111 0.000 2.355 324 W HA -0.091 4.569 4.660 0.000 0.000 0.309 324 W C 2.470 179.107 176.519 0.197 0.000 1.206 324 W CA 1.300 58.732 57.345 0.145 0.000 1.284 324 W CB -0.641 28.909 29.460 0.150 0.000 1.145 324 W HN 0.293 nan 8.180 nan 0.000 0.502 325 A N 0.941 124.056 122.820 0.492 0.000 1.933 325 A HA -0.088 4.232 4.320 0.000 0.000 0.218 325 A C 2.199 179.905 177.584 0.204 0.000 1.175 325 A CA 2.687 54.950 52.037 0.377 0.000 0.628 325 A CB -1.254 17.941 19.000 0.324 0.000 0.814 325 A HN 0.306 nan 8.150 nan 0.000 0.444 326 A N -0.830 122.081 122.820 0.151 0.000 1.908 326 A HA -0.212 4.108 4.320 0.000 0.000 0.218 326 A C 2.094 179.708 177.584 0.051 0.000 1.181 326 A CA 1.742 53.831 52.037 0.086 0.000 0.627 326 A CB -0.484 18.558 19.000 0.070 0.000 0.818 326 A HN 0.514 nan 8.150 nan 0.000 0.445 327 Q N -0.534 119.272 119.800 0.009 0.000 2.124 327 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 327 Q C 2.116 178.132 176.000 0.026 0.000 0.977 327 Q CA 1.984 57.763 55.803 -0.041 0.000 0.850 327 Q CB -1.220 27.405 28.738 -0.188 0.000 0.901 327 Q HN 0.647 nan 8.270 nan 0.000 0.429 328 T N 1.048 115.657 114.554 0.092 0.000 2.821 328 T HA -0.053 4.297 4.350 0.000 0.000 0.267 328 T C 1.809 176.572 174.700 0.105 0.000 1.046 328 T CA 0.721 62.948 62.100 0.212 0.000 1.139 328 T CB -0.036 69.057 68.868 0.375 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.699 121.241 120.500 0.070 0.000 2.152 329 R HA 0.038 4.378 4.340 0.000 0.000 0.232 329 R C 2.443 178.748 176.300 0.009 0.000 1.117 329 R CA 0.746 56.858 56.100 0.019 0.000 0.981 329 R CB -0.048 30.268 30.300 0.027 0.000 0.870 329 R HN 0.211 nan 8.270 nan 0.000 0.451 330 R N 0.133 120.649 120.500 0.026 0.000 2.189 330 R HA 0.022 4.362 4.340 0.000 0.000 0.218 330 R C 1.890 178.205 176.300 0.026 0.000 1.074 330 R CA 0.710 56.822 56.100 0.019 0.000 0.991 330 R CB 0.026 30.338 30.300 0.020 0.000 0.883 330 R HN 0.163 nan 8.270 nan 0.000 0.457 331 R N 0.514 121.044 120.500 0.050 0.000 2.105 331 R HA 0.138 4.478 4.340 0.000 0.000 0.214 331 R C 2.052 178.344 176.300 -0.013 0.000 1.091 331 R CA 0.842 56.982 56.100 0.066 0.000 1.007 331 R CB -0.039 30.378 30.300 0.196 0.000 0.912 331 R HN 0.312 nan 8.270 nan 0.000 0.450 332 I N -3.773 116.748 120.570 -0.082 0.000 4.050 332 I HA 0.472 4.642 4.170 0.000 0.000 0.327 332 I C 0.485 176.512 176.117 -0.151 0.000 1.473 332 I CA 0.102 61.298 61.300 -0.173 0.000 1.124 332 I CB 0.837 38.602 38.000 -0.392 0.000 1.129 332 I HN -0.026 nan 8.210 nan 0.000 0.428 333 A N 0.244 123.008 122.820 -0.092 0.000 2.861 333 A HA -0.222 4.098 4.320 0.000 0.000 0.261 333 A C 0.651 178.187 177.584 -0.079 0.000 1.351 333 A CA 1.707 53.701 52.037 -0.070 0.000 0.904 333 A CB -2.288 16.674 19.000 -0.064 0.000 1.076 333 A HN 0.804 nan 8.150 nan 0.000 0.729 334 T N -1.889 112.599 114.554 -0.110 0.000 2.654 334 T HA 0.497 4.847 4.350 0.000 0.000 0.303 334 T C -2.137 172.484 174.700 -0.132 0.000 1.656 334 T CA 0.135 62.174 62.100 -0.102 0.000 0.971 334 T CB 0.937 69.737 68.868 -0.114 0.000 1.811 334 T HN 0.286 nan 8.240 nan 0.000 0.483 335 D N 0.561 120.903 120.400 -0.096 0.000 2.217 335 D HA 0.515 5.155 4.640 0.000 0.000 0.248 335 D C -0.291 175.922 176.300 -0.145 0.000 1.008 335 D CA -0.133 53.831 54.000 -0.061 0.000 0.914 335 D CB 0.829 41.647 40.800 0.030 0.000 1.182 335 D HN 0.338 nan 8.370 nan 0.000 0.451 336 F N 0.583 120.476 119.950 -0.096 0.000 2.399 336 F HA 0.217 4.744 4.527 0.000 0.000 0.313 336 F C -1.337 174.368 175.800 -0.158 0.000 1.202 336 F CA -1.254 56.613 58.000 -0.222 0.000 1.192 336 F CB 0.055 38.817 39.000 -0.397 0.000 1.256 336 F HN 0.061 nan 8.300 nan 0.000 0.558 337 P HA -0.010 nan 4.420 nan 0.000 0.270 337 P C -1.156 176.181 177.300 0.061 0.000 1.227 337 P CA -0.257 62.913 63.100 0.118 0.000 0.788 337 P CB 0.333 32.202 31.700 0.282 0.000 0.926 338 K N 1.177 121.619 120.400 0.070 0.000 2.530 338 K HA 0.106 4.426 4.320 0.000 0.000 0.280 338 K C 1.299 177.960 176.600 0.102 0.000 1.004 338 K CA 1.288 57.617 56.287 0.069 0.000 1.071 338 K CB -0.765 31.794 32.500 0.098 0.000 0.876 338 K HN 0.861 nan 8.250 nan 0.000 0.487 339 G N 1.186 109.992 108.800 0.011 0.000 2.179 339 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 339 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 339 G C 0.032 174.848 174.900 -0.141 0.000 0.977 339 G CA 0.075 45.225 45.100 0.083 0.000 0.641 339 G HN 0.431 nan 8.290 nan 0.000 0.533 340 V N 1.044 120.727 119.914 -0.384 0.000 2.370 340 V HA 0.646 4.766 4.120 0.000 0.000 0.279 340 V C -0.269 175.441 176.094 -0.640 0.000 1.029 340 V CA -0.769 61.303 62.300 -0.380 0.000 0.870 340 V CB 0.814 32.412 31.823 -0.375 0.000 0.984 340 V HN 0.255 nan 8.190 nan 0.000 0.451 341 Y N 4.181 124.519 120.300 0.063 0.000 2.393 341 Y HA 0.617 5.167 4.550 0.000 0.000 0.341 341 Y C -0.503 175.569 175.900 0.287 0.000 0.988 341 Y CA -0.777 57.459 58.100 0.227 0.000 1.078 341 Y CB 1.833 40.349 38.460 0.094 0.000 1.203 341 Y HN 0.633 nan 8.280 nan 0.000 0.453 342 Y N 2.245 122.842 120.300 0.494 0.000 2.468 342 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 342 Y C -1.196 175.020 175.900 0.528 0.000 1.021 342 Y CA -1.833 56.459 58.100 0.321 0.000 1.079 342 Y CB 1.732 40.294 38.460 0.169 0.000 1.226 342 Y HN 0.800 nan 8.280 nan 0.000 0.460 343 C N 6.592 125.663 119.300 -0.381 0.000 2.505 343 C HA 0.363 4.823 4.460 0.000 0.000 0.342 343 C C -1.316 173.300 174.990 -0.624 0.000 1.121 343 C CA -0.715 58.135 59.018 -0.281 0.000 1.306 343 C CB -0.052 27.907 27.740 0.365 0.000 1.897 343 C HN 0.888 nan 8.230 nan 0.000 0.446 344 D N 3.901 123.998 120.400 -0.506 0.000 2.280 344 D HA 0.302 4.942 4.640 0.000 0.000 0.243 344 D C 0.100 176.368 176.300 -0.054 0.000 1.129 344 D CA 0.317 54.188 54.000 -0.215 0.000 0.848 344 D CB 0.766 41.569 40.800 0.005 0.000 1.107 344 D HN 0.712 nan 8.370 nan 0.000 0.471 345 N N 3.411 122.123 118.700 0.020 0.000 2.377 345 N HA 0.094 4.834 4.740 0.000 0.000 0.259 345 N C 1.101 176.646 175.510 0.058 0.000 1.332 345 N CA -0.162 52.915 53.050 0.045 0.000 0.877 345 N CB 0.702 39.230 38.487 0.068 0.000 1.299 345 N HN 0.357 nan 8.380 nan 0.000 0.501 346 R N 0.531 121.072 120.500 0.068 0.000 2.073 346 R HA -0.066 4.274 4.340 0.000 0.000 0.234 346 R C 0.725 177.041 176.300 0.028 0.000 1.134 346 R CA 1.285 57.418 56.100 0.056 0.000 0.952 346 R CB 0.063 30.437 30.300 0.124 0.000 0.850 346 R HN 0.069 nan 8.270 nan 0.000 0.433 347 D N 0.231 120.656 120.400 0.042 0.000 2.224 347 D HA -0.028 4.612 4.640 0.000 0.000 0.205 347 D C 0.133 176.455 176.300 0.037 0.000 0.965 347 D CA 1.249 55.270 54.000 0.035 0.000 0.852 347 D CB 0.244 41.066 40.800 0.037 0.000 0.947 347 D HN 0.103 nan 8.370 nan 0.000 0.494 348 K N 0.645 121.075 120.400 0.050 0.000 2.827 348 K HA 0.278 4.598 4.320 0.000 0.000 0.186 348 K C -2.746 173.916 176.600 0.104 0.000 1.093 348 K CA -1.450 54.884 56.287 0.079 0.000 0.993 348 K CB 2.388 34.941 32.500 0.087 0.000 1.199 348 K HN -0.109 nan 8.250 nan 0.000 0.598 349 P HA -0.059 nan 4.420 nan 0.000 0.265 349 P C -0.076 177.349 177.300 0.207 0.000 1.187 349 P CA -0.117 63.053 63.100 0.116 0.000 0.766 349 P CB 0.450 32.189 31.700 0.065 0.000 0.820 350 I N 3.733 124.418 120.570 0.192 0.000 2.598 350 I HA -0.019 4.151 4.170 0.000 0.000 0.284 350 I C -0.004 176.334 176.117 0.367 0.000 1.140 350 I CA 0.360 61.770 61.300 0.182 0.000 1.420 350 I CB -1.072 36.725 38.000 -0.338 0.000 1.387 350 I HN 0.417 nan 8.210 nan 0.000 0.553 351 Y N 6.537 126.937 120.300 0.168 0.000 2.359 351 Y HA 0.217 4.767 4.550 0.000 0.000 0.336 351 Y C 0.319 176.143 175.900 -0.126 0.000 1.098 351 Y CA -1.333 56.774 58.100 0.013 0.000 1.272 351 Y CB 0.876 39.288 38.460 -0.080 0.000 1.112 351 Y HN 0.708 nan 8.280 nan 0.000 0.481 352 T N 2.358 116.812 114.554 -0.167 0.000 2.903 352 T HA 0.376 4.726 4.350 0.000 0.000 0.314 352 T C 0.848 175.208 174.700 -0.566 0.000 1.078 352 T CA 0.600 62.568 62.100 -0.220 0.000 1.114 352 T CB 0.826 69.637 68.868 -0.094 0.000 0.987 352 T HN 0.945 nan 8.240 nan 0.000 0.548 353 L N -1.098 119.881 121.223 -0.406 0.000 3.294 353 L HA -0.181 4.159 4.340 0.000 0.000 0.437 353 L C 1.613 178.244 176.870 -0.399 0.000 0.749 353 L CA 1.223 55.822 54.840 -0.401 0.000 2.510 353 L CB -1.499 40.247 42.059 -0.521 0.000 1.159 353 L HN 0.834 nan 8.230 nan 0.000 0.602 354 Q N 0.370 119.853 119.800 -0.529 0.000 2.391 354 Q HA 0.070 4.410 4.340 0.000 0.000 0.243 354 Q C -0.188 175.563 176.000 -0.415 0.000 0.874 354 Q CA 0.853 56.352 55.803 -0.506 0.000 0.950 354 Q CB 0.903 29.223 28.738 -0.696 0.000 1.103 354 Q HN 0.636 nan 8.270 nan 0.000 0.544 355 Y N -2.323 117.941 120.300 -0.060 0.000 2.988 355 Y HA 0.547 5.097 4.550 0.000 0.000 0.241 355 Y C -0.046 175.818 175.900 -0.060 0.000 0.904 355 Y CA -0.927 57.147 58.100 -0.044 0.000 1.146 355 Y CB -0.421 38.025 38.460 -0.023 0.000 1.178 355 Y HN 0.157 nan 8.280 nan 0.000 0.584 356 G N 1.763 110.624 108.800 0.103 0.000 2.907 356 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 356 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 356 G C -0.336 174.597 174.900 0.056 0.000 1.448 356 G CA -0.254 44.873 45.100 0.045 0.000 0.911 356 G HN 0.651 nan 8.290 nan 0.000 0.553 357 N N -0.859 117.840 118.700 -0.002 0.000 2.454 357 N HA 0.329 5.069 4.740 0.000 0.000 0.254 357 N C 0.242 175.754 175.510 0.004 0.000 1.228 357 N CA 0.264 53.310 53.050 -0.007 0.000 0.900 357 N CB 1.398 39.856 38.487 -0.048 0.000 1.089 357 N HN 0.585 nan 8.380 nan 0.000 0.449 358 V N -0.242 119.706 119.914 0.057 0.000 2.864 358 V HA 0.826 4.946 4.120 0.000 0.000 0.314 358 V C 0.599 176.820 176.094 0.211 0.000 1.073 358 V CA -0.870 61.473 62.300 0.072 0.000 0.956 358 V CB 2.119 33.955 31.823 0.022 0.000 1.023 358 V HN 0.811 nan 8.190 nan 0.000 0.435 359 G N 0.817 109.724 108.800 0.178 0.000 2.612 359 G HA2 0.651 4.611 3.960 0.000 0.000 0.298 359 G HA3 0.651 4.611 3.960 0.000 0.000 0.298 359 G C -1.956 173.073 174.900 0.216 0.000 1.336 359 G CA -0.587 44.598 45.100 0.142 0.000 0.953 359 G HN 0.480 nan 8.290 nan 0.000 0.482 360 F N 1.929 121.862 119.950 -0.029 0.000 2.408 360 F HA 0.655 5.182 4.527 0.000 0.000 0.344 360 F C -0.244 175.531 175.800 -0.042 0.000 1.112 360 F CA -0.474 57.546 58.000 0.033 0.000 1.096 360 F CB 1.677 40.647 39.000 -0.051 0.000 1.129 360 F HN 0.282 nan 8.300 nan 0.000 0.486 361 V N 6.448 126.064 119.914 -0.497 0.000 2.555 361 V HA 0.599 4.719 4.120 0.000 0.000 0.302 361 V C -0.869 175.002 176.094 -0.372 0.000 1.038 361 V CA -0.867 61.265 62.300 -0.281 0.000 0.887 361 V CB 1.679 33.420 31.823 -0.136 0.000 0.991 361 V HN 0.574 nan 8.190 nan 0.000 0.434 362 V N 3.738 123.539 119.914 -0.189 0.000 2.525 362 V HA 0.467 4.587 4.120 0.000 0.000 0.299 362 V C -0.413 175.485 176.094 -0.326 0.000 1.034 362 V CA -0.655 61.463 62.300 -0.304 0.000 0.863 362 V CB 2.018 33.664 31.823 -0.294 0.000 0.999 362 V HN 0.886 nan 8.190 nan 0.000 0.423 363 N N 6.724 125.092 118.700 -0.553 0.000 2.546 363 N HA 0.378 5.118 4.740 0.000 0.000 0.238 363 N C -2.778 172.448 175.510 -0.473 0.000 0.984 363 N CA -1.643 51.054 53.050 -0.588 0.000 0.935 363 N CB 2.539 40.336 38.487 -1.150 0.000 1.122 363 N HN 0.343 nan 8.380 nan 0.000 0.510 364 P HA 0.150 nan 4.420 nan 0.000 0.279 364 P C 0.160 177.392 177.300 -0.113 0.000 1.239 364 P CA -0.184 62.791 63.100 -0.209 0.000 0.789 364 P CB 2.003 33.576 31.700 -0.211 0.000 0.933 365 K N 1.639 122.011 120.400 -0.046 0.000 2.211 365 K HA 0.085 4.405 4.320 0.000 0.000 0.201 365 K C -0.115 176.481 176.600 -0.005 0.000 1.052 365 K CA 0.897 57.166 56.287 -0.029 0.000 0.973 365 K CB 0.332 32.823 32.500 -0.015 0.000 0.766 365 K HN 0.427 nan 8.250 nan 0.000 0.466 366 T N 0.586 115.157 114.554 0.027 0.000 2.916 366 T HA 0.409 4.759 4.350 0.000 0.000 0.298 366 T C -1.538 173.192 174.700 0.049 0.000 1.031 366 T CA -0.706 61.402 62.100 0.013 0.000 0.993 366 T CB 2.343 71.200 68.868 -0.018 0.000 1.045 366 T HN -0.190 nan 8.240 nan 0.000 0.454 367 V N 4.125 124.048 119.914 0.015 0.000 2.419 367 V HA 0.412 4.532 4.120 0.000 0.000 0.287 367 V C -0.353 175.721 176.094 -0.032 0.000 1.017 367 V CA -1.113 61.203 62.300 0.027 0.000 0.844 367 V CB 1.503 33.334 31.823 0.014 0.000 1.011 367 V HN 0.774 nan 8.190 nan 0.000 0.429 368 N N 2.345 120.999 118.700 -0.078 0.000 2.379 368 N HA 0.232 4.972 4.740 0.000 0.000 0.260 368 N C 0.026 175.494 175.510 -0.070 0.000 1.254 368 N CA -0.490 52.507 53.050 -0.089 0.000 0.958 368 N CB 0.754 39.158 38.487 -0.137 0.000 1.208 368 N HN 0.779 nan 8.380 nan 0.000 0.532 369 Q N 0.569 120.333 119.800 -0.061 0.000 2.337 369 Q HA -0.015 4.325 4.340 0.000 0.000 0.270 369 Q C -0.498 175.470 176.000 -0.053 0.000 1.002 369 Q CA 0.120 55.895 55.803 -0.046 0.000 0.888 369 Q CB 0.166 28.883 28.738 -0.035 0.000 1.222 369 Q HN 0.437 nan 8.270 nan 0.000 0.400 370 N N 0.327 119.003 118.700 -0.038 0.000 2.776 370 N HA -0.185 4.555 4.740 0.000 0.000 0.249 370 N C -1.243 174.238 175.510 -0.049 0.000 1.111 370 N CA 0.955 53.984 53.050 -0.034 0.000 0.711 370 N CB -1.664 36.805 38.487 -0.031 0.000 1.065 370 N HN 0.638 nan 8.380 nan 0.000 0.556 371 A N 0.812 123.602 122.820 -0.049 0.000 2.371 371 A HA 0.667 4.987 4.320 0.000 0.000 0.257 371 A C 0.873 178.447 177.584 -0.018 0.000 1.089 371 A CA 0.187 52.208 52.037 -0.026 0.000 0.794 371 A CB 0.624 19.649 19.000 0.040 0.000 1.029 371 A HN 0.463 nan 8.150 nan 0.000 0.488 372 R N 0.787 121.304 120.500 0.029 0.000 2.690 372 R HA 0.605 4.945 4.340 0.000 0.000 0.269 372 R C -2.132 174.197 176.300 0.047 0.000 1.037 372 R CA -0.927 55.166 56.100 -0.011 0.000 0.877 372 R CB 0.869 31.186 30.300 0.028 0.000 1.255 372 R HN 0.455 nan 8.270 nan 0.000 0.467 373 L N 2.629 123.859 121.223 0.012 0.000 2.296 373 L HA 0.477 4.817 4.340 0.000 0.000 0.286 373 L C -0.646 176.292 176.870 0.114 0.000 1.023 373 L CA -1.032 53.847 54.840 0.065 0.000 0.812 373 L CB 1.657 43.752 42.059 0.061 0.000 1.223 373 L HN 0.445 nan 8.230 nan 0.000 0.421 374 L N 4.834 126.143 121.223 0.142 0.000 2.257 374 L HA 0.420 4.760 4.340 0.000 0.000 0.290 374 L C -0.198 176.742 176.870 0.115 0.000 1.044 374 L CA -0.318 54.640 54.840 0.196 0.000 0.810 374 L CB 1.109 43.362 42.059 0.324 0.000 1.193 374 L HN 0.487 nan 8.230 nan 0.000 0.425 375 M N 2.858 122.447 119.600 -0.020 0.000 2.209 375 M HA 0.454 4.934 4.480 0.000 0.000 0.355 375 M C 0.335 176.340 176.300 -0.491 0.000 1.171 375 M CA -0.335 54.773 55.300 -0.320 0.000 1.069 375 M CB 1.344 33.703 32.600 -0.403 0.000 1.622 375 M HN 0.559 nan 8.290 nan 0.000 0.459 376 G N 3.523 111.907 108.800 -0.694 0.000 2.544 376 G HA2 0.680 4.640 3.960 0.000 0.000 0.313 376 G HA3 0.680 4.640 3.960 0.000 0.000 0.313 376 G C -1.781 172.739 174.900 -0.633 0.000 1.316 376 G CA -0.251 44.241 45.100 -1.014 0.000 0.944 376 G HN 0.597 nan 8.290 nan 0.000 0.489 377 Y N 0.227 120.578 120.300 0.085 0.000 2.485 377 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 377 Y C 0.294 176.448 175.900 0.423 0.000 0.998 377 Y CA -0.934 57.400 58.100 0.391 0.000 1.059 377 Y CB 2.812 41.628 38.460 0.592 0.000 1.234 377 Y HN 0.488 nan 8.280 nan 0.000 0.461 378 E N 2.742 123.275 120.200 0.554 0.000 2.191 378 E HA 0.424 4.774 4.350 0.000 0.000 0.263 378 E C -1.875 174.884 176.600 0.266 0.000 0.881 378 E CA -0.673 55.890 56.400 0.272 0.000 0.757 378 E CB 1.262 31.148 29.700 0.310 0.000 1.147 378 E HN 0.585 nan 8.360 nan 0.000 0.414 379 Y N 1.736 122.037 120.300 0.001 0.000 2.670 379 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 379 Y C -1.882 173.971 175.900 -0.077 0.000 1.185 379 Y CA -1.465 56.538 58.100 -0.161 0.000 1.053 379 Y CB 1.016 39.228 38.460 -0.412 0.000 1.298 379 Y HN 0.284 nan 8.280 nan 0.000 0.459 380 F N 0.740 120.788 119.950 0.163 0.000 2.480 380 F HA 0.673 5.200 4.527 0.000 0.000 0.329 380 F C 0.017 175.877 175.800 0.100 0.000 1.091 380 F CA -1.008 57.035 58.000 0.071 0.000 0.972 380 F CB 2.516 41.504 39.000 -0.020 0.000 1.150 380 F HN 0.667 nan 8.300 nan 0.000 0.467 381 T N 1.917 116.620 114.554 0.249 0.000 3.237 381 T HA 0.369 4.719 4.350 0.000 0.000 0.319 381 T C -0.843 173.905 174.700 0.079 0.000 1.037 381 T CA -0.597 61.600 62.100 0.163 0.000 1.048 381 T CB 0.990 69.938 68.868 0.133 0.000 1.081 381 T HN 0.759 nan 8.240 nan 0.000 0.455 382 S N 4.267 120.013 115.700 0.076 0.000 2.786 382 S HA 0.714 5.184 4.470 0.000 0.000 0.307 382 S C -0.197 174.428 174.600 0.040 0.000 1.121 382 S CA -1.104 57.112 58.200 0.027 0.000 0.975 382 S CB 1.058 64.246 63.200 -0.019 0.000 1.220 382 S HN 0.763 nan 8.310 nan 0.000 0.550 383 R N 0.855 121.368 120.500 0.021 0.000 2.347 383 R HA 0.368 4.708 4.340 0.000 0.000 0.304 383 R C -0.548 175.775 176.300 0.039 0.000 1.072 383 R CA 0.035 56.151 56.100 0.028 0.000 0.980 383 R CB 0.494 30.802 30.300 0.013 0.000 0.986 383 R HN 0.584 nan 8.270 nan 0.000 0.448 384 T N 3.402 117.986 114.554 0.048 0.000 2.767 384 T HA 0.202 4.552 4.350 0.000 0.000 0.284 384 T C -0.198 174.523 174.700 0.035 0.000 0.973 384 T CA -0.608 61.525 62.100 0.054 0.000 0.996 384 T CB 1.120 70.022 68.868 0.057 0.000 0.927 384 T HN 0.445 nan 8.240 nan 0.000 0.456 385 E N 2.313 122.533 120.200 0.033 0.000 2.199 385 E HA 0.523 4.873 4.350 0.000 0.000 0.269 385 E C -1.135 175.475 176.600 0.016 0.000 0.899 385 E CA -0.885 55.528 56.400 0.021 0.000 0.772 385 E CB 1.557 31.268 29.700 0.018 0.000 1.155 385 E HN 0.248 nan 8.360 nan 0.000 0.408 386 L N 2.081 123.310 121.223 0.009 0.000 2.346 386 L HA 0.543 4.883 4.340 0.000 0.000 0.274 386 L C -0.514 176.358 176.870 0.002 0.000 1.007 386 L CA -0.834 54.008 54.840 0.003 0.000 0.818 386 L CB 1.662 43.721 42.059 -0.001 0.000 1.284 386 L HN 0.315 nan 8.230 nan 0.000 0.424 387 V N 1.893 121.807 119.914 0.000 0.000 2.960 387 V HA 0.631 4.751 4.120 0.000 0.000 0.315 387 V C -1.005 175.088 176.094 -0.002 0.000 1.087 387 V CA -0.606 61.694 62.300 0.000 0.000 0.982 387 V CB 2.331 34.155 31.823 0.002 0.000 1.039 387 V HN 0.825 nan 8.190 nan 0.000 0.437 388 N N 3.872 122.571 118.700 -0.001 0.000 2.437 388 N HA 0.707 5.447 4.740 0.000 0.000 0.259 388 N C -0.020 175.489 175.510 -0.002 0.000 0.983 388 N CA 0.146 53.195 53.050 -0.002 0.000 0.937 388 N CB 1.617 40.103 38.487 -0.002 0.000 1.122 388 N HN 0.973 nan 8.380 nan 0.000 0.499 389 A N 0.000 122.819 122.820 -0.002 0.000 2.254 389 A HA 0.000 4.320 4.320 0.000 0.000 0.244 389 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 389 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 389 A HN 0.000 nan 8.150 nan 0.000 0.486