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 3kn3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELRXATTTS TDNTGLLDVL APAYKKDTGV DLKWVAVGTG NALKLGENcD DATA SEQUENCE VDVVFVHAPK VELEYVEKGF GIDRTPVXYN DFVIIGNPSF KQKFTGXSVA DATA SEQUENCE EAFKLIEKEQ VKFVSRGDKS GTHSKEREVW KEALGKIPEK ESWYIEAGQG DATA SEQUENCE XLATINIAEE QKGLTLTDRG TFIKYESNHK GKPPXVIVLE GDNTLKNFYS DATA SEQUENCE IXAVNPKRcE KADYKGAKQF IDWIVSEKXQ AEIANFKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.570 177.584 -0.023 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 3 E N 0.094 120.287 120.200 -0.011 0.000 2.336 3 E HA 0.713 5.064 4.350 0.002 0.000 0.267 3 E C -1.661 174.939 176.600 0.001 0.000 0.906 3 E CA -0.886 55.511 56.400 -0.005 0.000 0.781 3 E CB 2.693 32.388 29.700 -0.009 0.000 1.261 3 E HN 0.632 nan 8.360 nan 0.000 0.436 4 L N 1.831 123.049 121.223 -0.008 0.000 2.409 4 L HA 0.484 4.825 4.340 0.002 0.000 0.272 4 L C -1.011 175.829 176.870 -0.050 0.000 0.980 4 L CA -0.157 54.658 54.840 -0.041 0.000 0.826 4 L CB 1.273 43.272 42.059 -0.100 0.000 1.268 4 L HN 0.477 nan 8.230 nan 0.000 0.407 8 T N 0.065 114.740 114.554 0.202 0.000 2.633 8 T HA 0.842 5.194 4.350 0.002 0.000 0.262 8 T C -0.304 174.480 174.700 0.139 0.000 0.920 8 T CA 0.146 62.358 62.100 0.185 0.000 1.062 8 T CB 1.679 70.679 68.868 0.221 0.000 1.390 8 T HN 0.829 nan 8.240 nan 0.000 0.549 9 T N 1.004 115.625 114.554 0.111 0.000 2.829 9 T HA 0.395 4.746 4.350 0.002 0.000 0.280 9 T C 1.155 175.914 174.700 0.098 0.000 0.999 9 T CA -0.382 61.771 62.100 0.089 0.000 0.983 9 T CB 1.422 70.330 68.868 0.066 0.000 0.968 9 T HN 0.667 nan 8.240 nan 0.000 0.446 10 T N 2.713 117.322 114.554 0.091 0.000 2.597 10 T HA -0.161 4.190 4.350 0.002 0.000 0.267 10 T C 2.219 176.966 174.700 0.079 0.000 1.053 10 T CA 2.258 64.411 62.100 0.088 0.000 1.165 10 T CB -0.348 68.562 68.868 0.070 0.000 0.863 10 T HN 0.644 nan 8.240 nan 0.000 0.427 11 S N 1.122 116.861 115.700 0.065 0.000 2.374 11 S HA -0.154 4.317 4.470 0.002 0.000 0.227 11 S C 2.336 176.971 174.600 0.058 0.000 1.037 11 S CA 1.709 59.942 58.200 0.055 0.000 1.024 11 S CB -0.888 62.336 63.200 0.040 0.000 0.861 11 S HN 0.570 nan 8.310 nan 0.000 0.456 12 T N 1.891 116.482 114.554 0.062 0.000 2.701 12 T HA -0.124 4.227 4.350 0.002 0.000 0.263 12 T C 1.659 176.374 174.700 0.026 0.000 1.040 12 T CA 1.456 63.574 62.100 0.030 0.000 1.147 12 T CB -0.664 68.191 68.868 -0.023 0.000 0.865 12 T HN 0.344 nan 8.240 nan 0.000 0.426 13 D N 1.539 121.982 120.400 0.071 0.000 2.172 13 D HA -0.137 4.505 4.640 0.002 0.000 0.196 13 D C 1.865 178.223 176.300 0.098 0.000 0.999 13 D CA 0.995 55.065 54.000 0.116 0.000 0.856 13 D CB -0.443 40.487 40.800 0.217 0.000 0.934 13 D HN 0.152 nan 8.370 nan 0.000 0.453 14 N N -0.624 118.127 118.700 0.084 0.000 2.520 14 N HA -0.094 4.647 4.740 0.002 0.000 0.185 14 N C 1.669 177.219 175.510 0.066 0.000 1.068 14 N CA 1.324 54.418 53.050 0.073 0.000 0.911 14 N CB -0.423 38.103 38.487 0.064 0.000 0.961 14 N HN 0.476 nan 8.380 nan 0.000 0.446 15 T N -3.279 111.317 114.554 0.071 0.000 2.915 15 T HA 0.064 4.416 4.350 0.002 0.000 0.269 15 T C 1.584 176.338 174.700 0.090 0.000 1.071 15 T CA 1.191 63.353 62.100 0.103 0.000 1.132 15 T CB -0.214 68.778 68.868 0.206 0.000 0.878 15 T HN 0.266 nan 8.240 nan 0.000 0.479 16 G N 0.828 109.658 108.800 0.050 0.000 2.179 16 G HA2 -0.275 3.686 3.960 0.002 0.000 0.260 16 G HA3 -0.275 3.686 3.960 0.002 0.000 0.260 16 G C 0.600 175.467 174.900 -0.054 0.000 0.977 16 G CA 0.438 45.549 45.100 0.020 0.000 0.641 16 G HN 0.650 nan 8.290 nan 0.000 0.533 17 L N 0.490 121.658 121.223 -0.092 0.000 2.042 17 L HA 0.115 4.457 4.340 0.002 0.000 0.210 17 L C 2.688 179.413 176.870 -0.240 0.000 1.076 17 L CA 2.727 57.423 54.840 -0.239 0.000 0.749 17 L CB -0.413 41.352 42.059 -0.489 0.000 0.893 17 L HN 0.418 nan 8.230 nan 0.000 0.432 18 L N -0.683 120.361 121.223 -0.298 0.000 2.056 18 L HA -0.198 4.143 4.340 0.002 0.000 0.207 18 L C 2.314 178.985 176.870 -0.330 0.000 1.078 18 L CA 1.397 55.915 54.840 -0.536 0.000 0.749 18 L CB -1.004 40.318 42.059 -1.228 0.000 0.901 18 L HN 0.335 nan 8.230 nan 0.000 0.433 19 D N -0.045 120.307 120.400 -0.080 0.000 2.133 19 D HA -0.175 4.466 4.640 0.002 0.000 0.195 19 D C 2.260 178.578 176.300 0.029 0.000 0.997 19 D CA 1.445 55.516 54.000 0.117 0.000 0.840 19 D CB -0.052 40.825 40.800 0.128 0.000 0.947 19 D HN 0.204 nan 8.370 nan 0.000 0.452 20 V N 0.981 120.848 119.914 -0.079 0.000 2.379 20 V HA -0.181 3.941 4.120 0.002 0.000 0.245 20 V C 2.460 178.550 176.094 -0.007 0.000 1.044 20 V CA 0.848 63.077 62.300 -0.118 0.000 1.036 20 V CB -0.248 31.355 31.823 -0.367 0.000 0.664 20 V HN 0.086 nan 8.190 nan 0.000 0.453 21 L N 0.449 121.678 121.223 0.010 0.000 2.056 21 L HA -0.058 4.283 4.340 0.002 0.000 0.207 21 L C 2.607 179.605 176.870 0.213 0.000 1.078 21 L CA 2.144 57.093 54.840 0.182 0.000 0.749 21 L CB -1.342 40.795 42.059 0.131 0.000 0.901 21 L HN 0.279 nan 8.230 nan 0.000 0.433 22 A N 0.245 123.129 122.820 0.107 0.000 1.859 22 A HA -0.189 4.132 4.320 0.002 0.000 0.217 22 A C 0.084 177.757 177.584 0.148 0.000 1.198 22 A CA 2.244 54.377 52.037 0.159 0.000 0.629 22 A CB -2.108 17.061 19.000 0.281 0.000 0.830 22 A HN 0.348 nan 8.150 nan 0.000 0.446 23 P HA -0.138 nan 4.420 nan 0.000 0.216 23 P C 1.666 179.027 177.300 0.102 0.000 1.153 23 P CA 2.042 65.197 63.100 0.091 0.000 0.858 23 P CB -0.165 31.582 31.700 0.077 0.000 0.789 24 A N -1.674 121.252 122.820 0.176 0.000 1.930 24 A HA -0.218 4.103 4.320 0.002 0.000 0.217 24 A C 2.279 180.001 177.584 0.230 0.000 1.175 24 A CA 1.341 53.541 52.037 0.271 0.000 0.627 24 A CB -1.827 17.431 19.000 0.430 0.000 0.815 24 A HN 0.140 nan 8.150 nan 0.000 0.443 25 Y N 0.694 120.906 120.300 -0.147 0.000 2.263 25 Y HA -0.089 4.462 4.550 0.002 0.000 0.292 25 Y C 2.240 177.929 175.900 -0.352 0.000 1.130 25 Y CA 1.949 59.632 58.100 -0.694 0.000 1.179 25 Y CB -0.216 37.734 38.460 -0.850 0.000 0.998 25 Y HN 0.289 nan 8.280 nan 0.000 0.532 26 K N 0.802 121.092 120.400 -0.184 0.000 2.097 26 K HA -0.192 4.130 4.320 0.002 0.000 0.206 26 K C 2.054 178.546 176.600 -0.181 0.000 1.049 26 K CA 1.736 57.908 56.287 -0.192 0.000 0.933 26 K CB -0.256 32.209 32.500 -0.059 0.000 0.717 26 K HN 0.060 nan 8.250 nan 0.000 0.442 27 K N 0.830 121.172 120.400 -0.095 0.000 2.025 27 K HA -0.071 4.250 4.320 0.002 0.000 0.207 27 K C 1.291 177.846 176.600 -0.074 0.000 1.049 27 K CA 1.960 58.219 56.287 -0.048 0.000 0.933 27 K CB -0.360 32.155 32.500 0.026 0.000 0.714 27 K HN 0.216 nan 8.250 nan 0.000 0.438 28 D N -1.367 118.978 120.400 -0.091 0.000 2.317 28 D HA -0.039 4.602 4.640 0.002 0.000 0.211 28 D C 0.980 177.166 176.300 -0.189 0.000 0.966 28 D CA 0.946 54.911 54.000 -0.057 0.000 0.876 28 D CB 0.512 41.386 40.800 0.123 0.000 0.927 28 D HN 0.205 nan 8.370 nan 0.000 0.519 29 T N -2.561 111.774 114.554 -0.366 0.000 3.074 29 T HA 0.310 4.662 4.350 0.002 0.000 0.258 29 T C 1.252 175.731 174.700 -0.368 0.000 0.891 29 T CA 0.759 62.580 62.100 -0.466 0.000 0.867 29 T CB 0.598 68.852 68.868 -1.024 0.000 1.261 29 T HN 0.143 nan 8.240 nan 0.000 0.537 30 G N 1.298 109.904 108.800 -0.323 0.000 2.234 30 G HA2 -0.245 3.716 3.960 0.002 0.000 0.260 30 G HA3 -0.245 3.716 3.960 0.002 0.000 0.260 30 G C 0.197 174.970 174.900 -0.213 0.000 0.987 30 G CA 0.349 45.321 45.100 -0.213 0.000 0.625 30 G HN 0.627 nan 8.290 nan 0.000 0.532 31 V N 1.933 121.650 119.914 -0.329 0.000 2.649 31 V HA 0.391 4.512 4.120 0.002 0.000 0.292 31 V C 0.002 176.032 176.094 -0.105 0.000 1.055 31 V CA -0.557 61.624 62.300 -0.198 0.000 1.023 31 V CB 1.598 33.324 31.823 -0.161 0.000 0.992 31 V HN 0.265 nan 8.190 nan 0.000 0.480 32 D N 3.810 124.192 120.400 -0.031 0.000 2.313 32 D HA 0.279 4.920 4.640 0.002 0.000 0.239 32 D C -0.232 176.100 176.300 0.052 0.000 1.142 32 D CA -0.304 53.705 54.000 0.015 0.000 0.847 32 D CB 1.846 42.643 40.800 -0.004 0.000 1.082 32 D HN 0.299 nan 8.370 nan 0.000 0.480 33 L N 2.990 124.278 121.223 0.107 0.000 2.319 33 L HA 0.243 4.585 4.340 0.002 0.000 0.280 33 L C -0.397 176.607 176.870 0.223 0.000 1.099 33 L CA 0.175 55.075 54.840 0.099 0.000 0.828 33 L CB 0.356 42.434 42.059 0.032 0.000 1.150 33 L HN 0.087 nan 8.230 nan 0.000 0.442 34 K N 4.777 125.271 120.400 0.155 0.000 2.345 34 K HA 0.668 4.989 4.320 0.002 0.000 0.255 34 K C -1.759 174.964 176.600 0.204 0.000 0.934 34 K CA -0.156 56.178 56.287 0.079 0.000 0.801 34 K CB 1.356 33.836 32.500 -0.034 0.000 1.137 34 K HN 0.672 nan 8.250 nan 0.000 0.424 35 W N 1.714 122.990 121.300 -0.040 0.000 3.217 35 W HA 0.636 5.297 4.660 0.002 0.000 0.323 35 W C -1.399 175.120 176.519 0.000 0.000 1.216 35 W CA -1.288 56.045 57.345 -0.020 0.000 1.194 35 W CB 0.454 29.908 29.460 -0.011 0.000 1.397 35 W HN 0.293 nan 8.180 nan 0.000 0.537 36 V N 0.942 120.954 119.914 0.164 0.000 2.513 36 V HA 0.918 5.039 4.120 0.002 0.000 0.299 36 V C -0.310 175.917 176.094 0.222 0.000 1.035 36 V CA -0.896 61.460 62.300 0.093 0.000 0.889 36 V CB 0.863 32.712 31.823 0.044 0.000 0.988 36 V HN 1.333 nan 8.190 nan 0.000 0.440 37 A N 5.506 128.447 122.820 0.201 0.000 2.273 37 A HA 0.832 5.153 4.320 0.002 0.000 0.320 37 A C -0.023 177.630 177.584 0.116 0.000 1.358 37 A CA 0.042 52.198 52.037 0.198 0.000 0.910 37 A CB 0.491 19.629 19.000 0.229 0.000 1.159 37 A HN 2.073 nan 8.150 nan 0.000 0.526 38 V N 0.378 120.351 119.914 0.099 0.000 3.165 38 V HA 0.985 5.106 4.120 0.002 0.000 0.307 38 V C 0.699 176.832 176.094 0.064 0.000 1.281 38 V CA -0.490 61.852 62.300 0.069 0.000 1.056 38 V CB 0.537 32.394 31.823 0.057 0.000 1.178 38 V HN 1.037 nan 8.190 nan 0.000 0.475 39 G N -0.272 108.558 108.800 0.051 0.000 2.569 39 G HA2 0.412 4.374 3.960 0.002 0.000 0.249 39 G HA3 0.412 4.374 3.960 0.002 0.000 0.249 39 G C 0.715 175.641 174.900 0.043 0.000 1.216 39 G CA 0.553 45.681 45.100 0.047 0.000 0.845 39 G HN 0.965 nan 8.290 nan 0.000 0.568 40 T N 1.741 116.320 114.554 0.040 0.000 2.635 40 T HA -0.189 4.162 4.350 0.002 0.000 0.267 40 T C 2.606 177.315 174.700 0.015 0.000 1.040 40 T CA 2.060 64.176 62.100 0.026 0.000 1.156 40 T CB -0.662 68.224 68.868 0.031 0.000 0.863 40 T HN 0.670 nan 8.240 nan 0.000 0.430 41 G N 1.337 110.154 108.800 0.028 0.000 2.446 41 G HA2 -0.284 3.677 3.960 0.002 0.000 0.217 41 G HA3 -0.284 3.677 3.960 0.002 0.000 0.217 41 G C 1.505 176.423 174.900 0.030 0.000 1.168 41 G CA 1.184 46.304 45.100 0.034 0.000 0.771 41 G HN 0.578 nan 8.290 nan 0.000 0.551 42 N N 0.785 119.503 118.700 0.031 0.000 2.120 42 N HA -0.010 4.731 4.740 0.002 0.000 0.188 42 N C 2.538 178.067 175.510 0.032 0.000 1.024 42 N CA 0.958 54.026 53.050 0.031 0.000 0.852 42 N CB -0.171 38.336 38.487 0.034 0.000 1.003 42 N HN 0.364 nan 8.380 nan 0.000 0.424 43 A N 1.122 123.960 122.820 0.030 0.000 1.902 43 A HA -0.078 4.243 4.320 0.002 0.000 0.217 43 A C 2.137 179.724 177.584 0.005 0.000 1.181 43 A CA 1.029 53.084 52.037 0.031 0.000 0.623 43 A CB -0.730 18.291 19.000 0.035 0.000 0.818 43 A HN 0.175 nan 8.150 nan 0.000 0.443 44 L N -0.583 120.615 121.223 -0.042 0.000 2.083 44 L HA -0.203 4.138 4.340 0.002 0.000 0.209 44 L C 2.610 179.541 176.870 0.102 0.000 1.083 44 L CA 1.899 56.689 54.840 -0.084 0.000 0.752 44 L CB -0.408 41.572 42.059 -0.132 0.000 0.899 44 L HN 0.528 nan 8.230 nan 0.000 0.433 45 K N 0.887 121.319 120.400 0.054 0.000 2.032 45 K HA -0.204 4.117 4.320 0.002 0.000 0.209 45 K C 2.156 178.767 176.600 0.018 0.000 1.048 45 K CA 1.433 57.733 56.287 0.021 0.000 0.927 45 K CB -0.217 32.290 32.500 0.013 0.000 0.712 45 K HN 0.154 nan 8.250 nan 0.000 0.441 46 L N 0.428 121.673 121.223 0.036 0.000 2.021 46 L HA -0.220 4.121 4.340 0.002 0.000 0.215 46 L C 2.621 179.525 176.870 0.056 0.000 1.074 46 L CA 1.738 56.602 54.840 0.041 0.000 0.760 46 L CB -0.846 41.245 42.059 0.053 0.000 0.889 46 L HN 0.554 nan 8.230 nan 0.000 0.433 47 G N -1.168 107.696 108.800 0.107 0.000 2.408 47 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 47 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 47 G C 1.476 176.432 174.900 0.093 0.000 1.150 47 G CA 0.688 45.891 45.100 0.170 0.000 0.776 47 G HN 0.461 nan 8.290 nan 0.000 0.542 48 E N 0.619 120.815 120.200 -0.007 0.000 2.106 48 E HA -0.075 4.276 4.350 0.002 0.000 0.192 48 E C 1.935 178.406 176.600 -0.215 0.000 0.984 48 E CA 0.709 56.901 56.400 -0.347 0.000 0.806 48 E CB -0.245 29.058 29.700 -0.662 0.000 0.750 48 E HN 0.556 nan 8.360 nan 0.000 0.458 49 N N -0.693 117.945 118.700 -0.103 0.000 2.571 49 N HA -0.020 4.722 4.740 0.002 0.000 0.189 49 N C -0.433 175.063 175.510 -0.023 0.000 1.154 49 N CA 0.191 53.206 53.050 -0.059 0.000 0.907 49 N CB -0.119 38.349 38.487 -0.032 0.000 0.977 49 N HN 0.164 nan 8.380 nan 0.000 0.449 50 c N 1.168 119.764 118.600 -0.007 0.000 4.354 50 c HA -0.099 4.472 4.570 0.002 0.000 0.307 50 c C 0.326 174.432 174.090 0.026 0.000 1.318 50 c CA -0.026 56.316 56.329 0.020 0.000 2.060 50 c CB -2.009 40.509 42.510 0.014 0.000 1.283 50 c HN 0.513 nan 8.230 nan 0.000 0.723 51 D N -0.768 119.652 120.400 0.034 0.000 2.479 51 D HA 0.321 4.962 4.640 0.002 0.000 0.216 51 D C 0.713 177.038 176.300 0.041 0.000 1.110 51 D CA 1.086 55.104 54.000 0.030 0.000 0.841 51 D CB 0.875 41.690 40.800 0.024 0.000 1.040 51 D HN 0.676 nan 8.370 nan 0.000 0.505 52 V N -2.398 117.551 119.914 0.057 0.000 3.181 52 V HA 0.509 4.630 4.120 0.002 0.000 0.308 52 V C 0.049 176.189 176.094 0.077 0.000 1.214 52 V CA -0.785 61.553 62.300 0.064 0.000 1.053 52 V CB 2.527 34.397 31.823 0.077 0.000 1.069 52 V HN -0.327 nan 8.190 nan 0.000 0.441 53 D N 0.401 120.841 120.400 0.066 0.000 2.301 53 D HA 0.193 4.834 4.640 0.002 0.000 0.206 53 D C 0.605 176.969 176.300 0.106 0.000 0.979 53 D CA 1.709 55.758 54.000 0.081 0.000 0.874 53 D CB 1.391 42.219 40.800 0.047 0.000 0.968 53 D HN 0.750 nan 8.370 nan 0.000 0.510 54 V N -1.951 118.015 119.914 0.086 0.000 3.114 54 V HA 0.684 4.805 4.120 0.002 0.000 0.308 54 V C -0.587 175.588 176.094 0.136 0.000 1.168 54 V CA -0.991 61.379 62.300 0.115 0.000 1.015 54 V CB 2.607 34.467 31.823 0.061 0.000 1.050 54 V HN -0.260 nan 8.190 nan 0.000 0.433 55 V N 2.487 122.511 119.914 0.184 0.000 2.604 55 V HA 0.646 4.767 4.120 0.002 0.000 0.305 55 V C -1.244 175.025 176.094 0.292 0.000 1.043 55 V CA -0.257 62.154 62.300 0.185 0.000 0.888 55 V CB 1.811 33.703 31.823 0.115 0.000 0.995 55 V HN 0.882 nan 8.190 nan 0.000 0.429 56 F N 6.392 126.385 119.950 0.072 0.000 2.810 56 F HA 0.715 5.243 4.527 0.002 0.000 0.373 56 F C -0.360 175.517 175.800 0.128 0.000 1.174 56 F CA -0.775 57.287 58.000 0.103 0.000 1.141 56 F CB 1.238 40.282 39.000 0.073 0.000 1.420 56 F HN 0.380 nan 8.300 nan 0.000 0.518 57 V N 2.004 121.897 119.914 -0.036 0.000 3.139 57 V HA 0.637 4.758 4.120 0.002 0.000 0.310 57 V C -1.102 174.994 176.094 0.003 0.000 1.260 57 V CA -0.543 61.731 62.300 -0.043 0.000 1.064 57 V CB 2.100 33.914 31.823 -0.015 0.000 1.160 57 V HN 0.676 nan 8.190 nan 0.000 0.470 58 H N 0.449 119.470 119.070 -0.081 0.000 2.825 58 H HA 0.716 5.273 4.556 0.002 0.000 0.226 58 H C -0.568 174.711 175.328 -0.081 0.000 1.414 58 H CA 0.484 56.450 56.048 -0.138 0.000 1.198 58 H CB 0.791 30.443 29.762 -0.184 0.000 2.013 58 H HN 1.137 nan 8.280 nan 0.000 0.530 59 A N 2.103 124.853 122.820 -0.116 0.000 3.005 59 A HA 0.346 4.668 4.320 0.002 0.000 0.308 59 A C -2.484 175.060 177.584 -0.067 0.000 1.173 59 A CA -1.002 50.989 52.037 -0.076 0.000 0.796 59 A CB 0.872 19.866 19.000 -0.009 0.000 1.325 59 A HN 0.190 nan 8.150 nan 0.000 0.467 60 P HA -0.224 nan 4.420 nan 0.000 0.214 60 P C 1.692 178.978 177.300 -0.023 0.000 1.163 60 P CA 1.446 64.509 63.100 -0.061 0.000 0.889 60 P CB 0.297 31.948 31.700 -0.081 0.000 0.790 61 K N -0.039 120.349 120.400 -0.020 0.000 2.032 61 K HA -0.124 4.197 4.320 0.002 0.000 0.209 61 K C 1.835 178.450 176.600 0.024 0.000 1.048 61 K CA 1.603 57.890 56.287 -0.001 0.000 0.927 61 K CB -0.620 31.878 32.500 -0.002 0.000 0.712 61 K HN -0.078 nan 8.250 nan 0.000 0.441 62 V N 1.602 121.532 119.914 0.027 0.000 2.490 62 V HA -0.212 3.909 4.120 0.002 0.000 0.250 62 V C 1.896 178.041 176.094 0.086 0.000 1.061 62 V CA 1.866 64.200 62.300 0.057 0.000 1.064 62 V CB -0.476 31.373 31.823 0.043 0.000 0.670 62 V HN 0.384 nan 8.190 nan 0.000 0.461 63 E N 0.252 120.482 120.200 0.051 0.000 2.077 63 E HA -0.176 4.175 4.350 0.002 0.000 0.193 63 E C 2.194 178.880 176.600 0.143 0.000 0.989 63 E CA 1.219 57.669 56.400 0.085 0.000 0.800 63 E CB -0.233 29.493 29.700 0.044 0.000 0.746 63 E HN 0.495 nan 8.360 nan 0.000 0.452 64 L N 0.847 122.119 121.223 0.082 0.000 2.093 64 L HA -0.178 4.163 4.340 0.002 0.000 0.208 64 L C 2.236 179.145 176.870 0.067 0.000 1.085 64 L CA 1.149 56.027 54.840 0.063 0.000 0.755 64 L CB -0.271 41.803 42.059 0.025 0.000 0.904 64 L HN 0.118 nan 8.230 nan 0.000 0.435 65 E N -0.850 119.398 120.200 0.081 0.000 2.110 65 E HA -0.265 4.087 4.350 0.002 0.000 0.193 65 E C 2.010 178.662 176.600 0.087 0.000 0.988 65 E CA 1.290 57.731 56.400 0.068 0.000 0.804 65 E CB -0.172 29.579 29.700 0.085 0.000 0.745 65 E HN 0.395 nan 8.360 nan 0.000 0.458 66 Y N 0.897 121.216 120.300 0.032 0.000 2.224 66 Y HA -0.241 4.310 4.550 0.002 0.000 0.289 66 Y C 2.055 177.952 175.900 -0.004 0.000 1.146 66 Y CA 1.028 59.173 58.100 0.074 0.000 1.182 66 Y CB -0.064 38.483 38.460 0.145 0.000 0.983 66 Y HN -0.149 nan 8.280 nan 0.000 0.524 67 V N 0.120 120.101 119.914 0.112 0.000 2.270 67 V HA -0.242 3.879 4.120 0.002 0.000 0.245 67 V C 2.422 178.460 176.094 -0.094 0.000 1.043 67 V CA 2.205 64.514 62.300 0.016 0.000 1.014 67 V CB -0.648 31.212 31.823 0.061 0.000 0.645 67 V HN 0.360 nan 8.190 nan 0.000 0.447 68 E N 0.785 120.935 120.200 -0.083 0.000 2.110 68 E HA -0.247 4.104 4.350 0.002 0.000 0.193 68 E C 2.133 178.605 176.600 -0.213 0.000 0.988 68 E CA 1.313 57.645 56.400 -0.113 0.000 0.804 68 E CB -0.088 29.569 29.700 -0.072 0.000 0.745 68 E HN 0.535 nan 8.360 nan 0.000 0.458 69 K N -0.997 119.209 120.400 -0.323 0.000 2.442 69 K HA -0.069 4.253 4.320 0.002 0.000 0.198 69 K C 1.204 177.316 176.600 -0.813 0.000 1.042 69 K CA 0.637 56.565 56.287 -0.598 0.000 0.958 69 K CB -0.068 31.938 32.500 -0.824 0.000 0.766 69 K HN 0.355 nan 8.250 nan 0.000 0.474 70 G N 0.021 108.493 108.800 -0.547 0.000 2.176 70 G HA2 -0.262 3.699 3.960 0.002 0.000 0.253 70 G HA3 -0.262 3.699 3.960 0.002 0.000 0.253 70 G C 0.651 175.359 174.900 -0.320 0.000 0.979 70 G CA 0.230 45.100 45.100 -0.383 0.000 0.641 70 G HN 0.224 nan 8.290 nan 0.000 0.530 71 F N 1.266 120.991 119.950 -0.376 0.000 2.259 71 F HA 0.365 4.893 4.527 0.002 0.000 0.298 71 F C 2.024 177.603 175.800 -0.369 0.000 1.088 71 F CA 0.534 58.220 58.000 -0.524 0.000 1.358 71 F CB -0.660 37.697 39.000 -1.072 0.000 1.040 71 F HN 0.411 nan 8.300 nan 0.000 0.505 72 G N -0.200 108.522 108.800 -0.131 0.000 2.473 72 G HA2 0.671 4.632 3.960 0.002 0.000 0.321 72 G HA3 0.671 4.632 3.960 0.002 0.000 0.321 72 G C -1.000 173.975 174.900 0.126 0.000 1.200 72 G CA -0.593 44.620 45.100 0.187 0.000 0.963 72 G HN 0.138 nan 8.290 nan 0.000 0.483 73 I N -3.082 117.587 120.570 0.164 0.000 3.343 73 I HA 0.619 4.791 4.170 0.002 0.000 0.315 73 I C -0.746 175.478 176.117 0.178 0.000 1.153 73 I CA -1.032 60.347 61.300 0.133 0.000 0.952 73 I CB 2.437 40.489 38.000 0.087 0.000 1.287 73 I HN 0.443 nan 8.210 nan 0.000 0.472 74 D N 1.229 121.722 120.400 0.154 0.000 2.737 74 D HA -0.212 4.430 4.640 0.002 0.000 0.233 74 D C 0.246 176.629 176.300 0.138 0.000 1.155 74 D CA 0.874 54.965 54.000 0.151 0.000 0.667 74 D CB -0.830 40.086 40.800 0.193 0.000 1.060 74 D HN 0.678 nan 8.370 nan 0.000 0.427 75 R N 0.516 121.093 120.500 0.128 0.000 2.502 75 R HA 0.138 4.479 4.340 0.002 0.000 0.292 75 R C -0.578 175.781 176.300 0.099 0.000 0.998 75 R CA 0.787 56.963 56.100 0.126 0.000 1.056 75 R CB 0.382 30.749 30.300 0.112 0.000 0.939 75 R HN -0.102 nan 8.270 nan 0.000 0.411 76 T N 8.002 122.628 114.554 0.119 0.000 3.008 76 T HA 0.272 4.623 4.350 0.002 0.000 0.328 76 T C -2.573 172.210 174.700 0.139 0.000 1.020 76 T CA -1.232 60.928 62.100 0.099 0.000 1.043 76 T CB 1.804 70.723 68.868 0.085 0.000 1.010 76 T HN 0.499 nan 8.240 nan 0.000 0.466 77 P HA 0.271 nan 4.420 nan 0.000 0.266 77 P C -0.520 176.949 177.300 0.281 0.000 1.195 77 P CA -0.181 63.026 63.100 0.178 0.000 0.768 77 P CB 0.670 32.367 31.700 -0.005 0.000 0.838 81 N N 3.462 121.699 118.700 -0.772 0.000 2.726 81 N HA -0.169 4.572 4.740 0.002 0.000 0.253 81 N C -1.108 174.067 175.510 -0.559 0.000 1.059 81 N CA 1.245 53.814 53.050 -0.800 0.000 0.701 81 N CB -0.805 37.078 38.487 -1.006 0.000 0.899 81 N HN 0.877 nan 8.380 nan 0.000 0.548 82 D N -0.447 119.702 120.400 -0.419 0.000 2.390 82 D HA -0.012 4.629 4.640 0.002 0.000 0.236 82 D C 0.372 176.425 176.300 -0.413 0.000 1.189 82 D CA 0.395 54.159 54.000 -0.393 0.000 0.887 82 D CB 0.162 40.842 40.800 -0.200 0.000 1.198 82 D HN 0.269 nan 8.370 nan 0.000 0.444 83 F N -0.599 119.302 119.950 -0.081 0.000 2.375 83 F HA 0.349 4.878 4.527 0.003 0.000 0.333 83 F C 0.796 176.549 175.800 -0.078 0.000 1.104 83 F CA -0.660 57.301 58.000 -0.064 0.000 1.149 83 F CB 1.485 40.454 39.000 -0.052 0.000 1.190 83 F HN 0.234 nan 8.300 nan 0.000 0.533 84 V N 0.887 120.867 119.914 0.110 0.000 3.078 84 V HA 0.614 4.735 4.120 0.002 0.000 0.311 84 V C -0.883 175.194 176.094 -0.028 0.000 1.138 84 V CA -1.134 61.161 62.300 -0.009 0.000 1.007 84 V CB 2.076 33.840 31.823 -0.100 0.000 1.045 84 V HN 0.442 nan 8.190 nan 0.000 0.432 85 I N 3.692 124.229 120.570 -0.055 0.000 2.359 85 I HA 0.614 4.786 4.170 0.002 0.000 0.294 85 I C 0.088 176.128 176.117 -0.128 0.000 0.987 85 I CA -0.613 60.658 61.300 -0.049 0.000 1.225 85 I CB 1.019 39.013 38.000 -0.010 0.000 1.366 85 I HN 0.879 nan 8.210 nan 0.000 0.466 86 I N 1.844 122.305 120.570 -0.180 0.000 3.002 86 I HA 1.068 5.239 4.170 0.002 0.000 0.310 86 I C 0.027 176.049 176.117 -0.158 0.000 1.087 86 I CA -0.614 60.545 61.300 -0.236 0.000 1.017 86 I CB 2.572 40.321 38.000 -0.419 0.000 1.226 86 I HN 0.612 nan 8.210 nan 0.000 0.443 87 G N 2.022 110.777 108.800 -0.076 0.000 2.356 87 G HA2 0.271 4.232 3.960 0.002 0.000 0.294 87 G HA3 0.271 4.232 3.960 0.002 0.000 0.294 87 G C -1.823 173.183 174.900 0.178 0.000 1.423 87 G CA -0.895 44.206 45.100 0.002 0.000 0.806 87 G HN 1.115 nan 8.290 nan 0.000 0.527 88 N N -0.048 118.848 118.700 0.327 0.000 2.444 88 N HA 0.400 5.141 4.740 0.002 0.000 0.255 88 N C -1.623 174.013 175.510 0.211 0.000 1.255 88 N CA -1.039 52.148 53.050 0.229 0.000 0.933 88 N CB 1.006 39.599 38.487 0.176 0.000 1.143 88 N HN 0.114 nan 8.380 nan 0.000 0.453 89 P HA -0.189 nan 4.420 nan 0.000 0.218 89 P C 1.014 178.327 177.300 0.022 0.000 1.146 89 P CA 1.522 64.666 63.100 0.074 0.000 0.813 89 P CB -0.097 31.633 31.700 0.050 0.000 0.778 90 S N -1.946 113.720 115.700 -0.057 0.000 2.474 90 S HA -0.099 4.373 4.470 0.002 0.000 0.235 90 S C 1.480 175.920 174.600 -0.266 0.000 0.997 90 S CA 0.762 58.850 58.200 -0.187 0.000 0.949 90 S CB -1.598 61.428 63.200 -0.290 0.000 0.766 90 S HN 0.097 nan 8.310 nan 0.000 0.517 91 F N 1.418 121.346 119.950 -0.037 0.000 2.797 91 F HA 0.383 4.911 4.527 0.002 0.000 0.302 91 F C 2.273 178.023 175.800 -0.084 0.000 1.130 91 F CA -0.219 57.735 58.000 -0.077 0.000 1.387 91 F CB 0.035 39.020 39.000 -0.026 0.000 1.107 91 F HN 0.132 nan 8.300 nan 0.000 0.577 92 K N 0.485 120.940 120.400 0.093 0.000 2.103 92 K HA -0.180 4.141 4.320 0.002 0.000 0.207 92 K C 1.393 178.017 176.600 0.040 0.000 1.048 92 K CA 1.311 57.643 56.287 0.076 0.000 0.930 92 K CB 0.074 32.606 32.500 0.053 0.000 0.716 92 K HN 0.318 nan 8.250 nan 0.000 0.444 93 Q N -0.376 119.417 119.800 -0.012 0.000 2.282 93 Q HA 0.004 4.345 4.340 0.002 0.000 0.206 93 Q C 1.349 177.292 176.000 -0.096 0.000 0.878 93 Q CA 0.099 55.885 55.803 -0.028 0.000 0.944 93 Q CB 0.544 29.266 28.738 -0.027 0.000 1.100 93 Q HN 0.046 nan 8.270 nan 0.000 0.509 94 K N 1.380 121.651 120.400 -0.214 0.000 2.089 94 K HA -0.128 4.194 4.320 0.002 0.000 0.210 94 K C 0.549 176.817 176.600 -0.554 0.000 1.048 94 K CA 1.534 57.530 56.287 -0.484 0.000 0.926 94 K CB -0.148 31.864 32.500 -0.812 0.000 0.714 94 K HN 0.189 nan 8.250 nan 0.000 0.448 95 F N 0.814 120.799 119.950 0.058 0.000 2.772 95 F HA 0.196 4.724 4.527 0.002 0.000 0.302 95 F C -0.062 175.754 175.800 0.025 0.000 1.136 95 F CA -0.658 57.365 58.000 0.038 0.000 1.322 95 F CB -0.256 38.766 39.000 0.037 0.000 0.967 95 F HN -0.189 nan 8.300 nan 0.000 0.513 96 T N -0.356 114.265 114.554 0.112 0.000 2.866 96 T HA 0.405 4.757 4.350 0.002 0.000 0.293 96 T C 0.777 175.526 174.700 0.081 0.000 1.005 96 T CA 0.322 62.471 62.100 0.082 0.000 1.162 96 T CB 0.387 69.278 68.868 0.039 0.000 0.968 96 T HN 0.847 nan 8.240 nan 0.000 0.530 100 V N -0.389 119.396 119.914 -0.216 0.000 2.407 100 V HA 0.050 4.171 4.120 0.002 0.000 0.248 100 V C 2.842 178.694 176.094 -0.402 0.000 1.055 100 V CA 2.038 64.114 62.300 -0.373 0.000 1.049 100 V CB -2.151 29.347 31.823 -0.541 0.000 0.662 100 V HN 1.287 nan 8.190 nan 0.000 0.455 101 A N 0.583 123.222 122.820 -0.301 0.000 1.908 101 A HA -0.249 4.072 4.320 0.002 0.000 0.218 101 A C 2.202 179.726 177.584 -0.100 0.000 1.181 101 A CA 2.131 54.036 52.037 -0.220 0.000 0.627 101 A CB -0.620 18.291 19.000 -0.148 0.000 0.818 101 A HN 0.666 nan 8.150 nan 0.000 0.445 102 E N -0.349 119.808 120.200 -0.072 0.000 2.072 102 E HA -0.058 4.293 4.350 0.002 0.000 0.191 102 E C 2.334 178.950 176.600 0.027 0.000 0.985 102 E CA 0.859 57.256 56.400 -0.006 0.000 0.801 102 E CB -0.298 29.408 29.700 0.011 0.000 0.750 102 E HN 0.620 nan 8.360 nan 0.000 0.452 103 A N 0.915 123.707 122.820 -0.046 0.000 1.877 103 A HA -0.185 4.136 4.320 0.002 0.000 0.216 103 A C 1.879 179.441 177.584 -0.036 0.000 1.186 103 A CA 1.227 53.165 52.037 -0.166 0.000 0.620 103 A CB -0.666 17.891 19.000 -0.738 0.000 0.822 103 A HN 0.158 nan 8.150 nan 0.000 0.443 104 F N 0.389 120.123 119.950 -0.361 0.000 2.146 104 F HA -0.069 4.460 4.527 0.002 0.000 0.298 104 F C 2.274 178.011 175.800 -0.104 0.000 1.096 104 F CA 1.348 59.108 58.000 -0.400 0.000 1.275 104 F CB -0.453 38.103 39.000 -0.740 0.000 1.008 104 F HN 0.180 nan 8.300 nan 0.000 0.480 105 K N -0.323 120.146 120.400 0.115 0.000 2.063 105 K HA -0.211 4.110 4.320 0.002 0.000 0.208 105 K C 2.021 178.653 176.600 0.053 0.000 1.048 105 K CA 1.433 57.778 56.287 0.095 0.000 0.928 105 K CB -0.695 31.842 32.500 0.062 0.000 0.713 105 K HN 0.183 nan 8.250 nan 0.000 0.442 106 L N 1.485 122.749 121.223 0.069 0.000 2.056 106 L HA -0.082 4.259 4.340 0.002 0.000 0.207 106 L C 1.971 178.849 176.870 0.014 0.000 1.078 106 L CA 1.295 56.180 54.840 0.075 0.000 0.749 106 L CB -0.206 41.964 42.059 0.186 0.000 0.901 106 L HN 0.113 nan 8.230 nan 0.000 0.433 107 I N -0.021 120.552 120.570 0.005 0.000 2.151 107 I HA -0.342 3.829 4.170 0.002 0.000 0.243 107 I C 2.489 178.315 176.117 -0.485 0.000 1.080 107 I CA 1.869 63.087 61.300 -0.136 0.000 1.339 107 I CB -0.306 37.596 38.000 -0.163 0.000 1.039 107 I HN 0.468 nan 8.210 nan 0.000 0.409 108 E N 1.422 121.351 120.200 -0.451 0.000 2.152 108 E HA -0.259 4.092 4.350 0.002 0.000 0.192 108 E C 2.069 178.405 176.600 -0.440 0.000 0.983 108 E CA 1.270 57.227 56.400 -0.738 0.000 0.818 108 E CB -0.291 29.301 29.700 -0.180 0.000 0.758 108 E HN 0.362 nan 8.360 nan 0.000 0.467 109 K N 0.652 120.925 120.400 -0.212 0.000 2.057 109 K HA -0.127 4.195 4.320 0.002 0.000 0.206 109 K C 1.639 178.154 176.600 -0.142 0.000 1.050 109 K CA 1.590 57.804 56.287 -0.121 0.000 0.935 109 K CB 0.038 32.509 32.500 -0.047 0.000 0.715 109 K HN 0.191 nan 8.250 nan 0.000 0.439 110 E N 0.398 120.501 120.200 -0.161 0.000 2.489 110 E HA -0.018 4.333 4.350 0.002 0.000 0.193 110 E C -0.594 175.893 176.600 -0.188 0.000 1.057 110 E CA -0.034 56.294 56.400 -0.119 0.000 0.866 110 E CB 0.421 30.089 29.700 -0.053 0.000 0.916 110 E HN 0.272 nan 8.360 nan 0.000 0.500 111 Q N 0.360 119.899 119.800 -0.436 0.000 2.452 111 Q HA -0.157 4.184 4.340 0.002 0.000 0.318 111 Q C -0.277 175.553 176.000 -0.284 0.000 1.386 111 Q CA 0.408 55.799 55.803 -0.686 0.000 0.872 111 Q CB -1.895 26.677 28.738 -0.277 0.000 1.151 111 Q HN 0.245 nan 8.270 nan 0.000 0.417 112 V N -0.908 118.875 119.914 -0.218 0.000 2.649 112 V HA 0.303 4.425 4.120 0.002 0.000 0.292 112 V C 0.641 176.868 176.094 0.223 0.000 1.055 112 V CA -0.743 61.596 62.300 0.064 0.000 1.023 112 V CB 1.415 33.314 31.823 0.126 0.000 0.992 112 V HN 0.116 nan 8.190 nan 0.000 0.480 113 K N 4.518 125.081 120.400 0.271 0.000 2.511 113 K HA 0.185 4.506 4.320 0.002 0.000 0.280 113 K C -0.817 175.974 176.600 0.318 0.000 1.008 113 K CA 0.726 57.198 56.287 0.308 0.000 1.050 113 K CB 0.148 32.764 32.500 0.193 0.000 0.889 113 K HN 0.802 nan 8.250 nan 0.000 0.484 114 F N 1.983 122.067 119.950 0.223 0.000 2.588 114 F HA 0.263 4.792 4.527 0.002 0.000 0.314 114 F C -1.159 174.652 175.800 0.018 0.000 1.134 114 F CA -0.914 57.184 58.000 0.162 0.000 0.961 114 F CB 1.387 40.618 39.000 0.384 0.000 1.239 114 F HN 0.096 nan 8.300 nan 0.000 0.448 115 V N 4.726 124.311 119.914 -0.549 0.000 2.384 115 V HA 0.488 4.609 4.120 0.002 0.000 0.287 115 V C -0.307 175.561 176.094 -0.377 0.000 1.020 115 V CA -0.602 61.475 62.300 -0.373 0.000 0.850 115 V CB 1.393 33.042 31.823 -0.289 0.000 0.987 115 V HN 0.779 nan 8.190 nan 0.000 0.436 116 S N 4.771 120.328 115.700 -0.239 0.000 2.525 116 S HA 0.416 4.887 4.470 0.002 0.000 0.290 116 S C 1.229 175.707 174.600 -0.203 0.000 1.152 116 S CA -0.754 57.390 58.200 -0.092 0.000 1.072 116 S CB 1.282 64.431 63.200 -0.085 0.000 1.027 116 S HN 0.663 nan 8.310 nan 0.000 0.500 117 R N 2.879 123.262 120.500 -0.195 0.000 2.119 117 R HA -0.086 4.255 4.340 0.002 0.000 0.246 117 R C 1.769 177.859 176.300 -0.350 0.000 1.146 117 R CA 1.331 57.291 56.100 -0.233 0.000 0.962 117 R CB -1.446 28.750 30.300 -0.173 0.000 0.863 117 R HN 1.232 nan 8.270 nan 0.000 0.442 118 G N 2.538 110.919 108.800 -0.699 0.000 2.258 118 G HA2 -0.293 3.668 3.960 0.002 0.000 0.274 118 G HA3 -0.293 3.668 3.960 0.002 0.000 0.274 118 G C -0.272 174.478 174.900 -0.251 0.000 1.021 118 G CA 1.025 45.814 45.100 -0.519 0.000 0.798 118 G HN 0.585 nan 8.290 nan 0.000 0.507 119 D N -1.460 118.797 120.400 -0.237 0.000 2.758 119 D HA 0.622 5.263 4.640 0.002 0.000 0.262 119 D C 0.153 176.604 176.300 0.251 0.000 1.113 119 D CA -0.888 53.136 54.000 0.040 0.000 1.114 119 D CB 0.348 41.153 40.800 0.007 0.000 1.363 119 D HN 0.391 nan 8.370 nan 0.000 0.617 120 K N -0.631 119.866 120.400 0.163 0.000 2.253 120 K HA 0.609 4.930 4.320 0.002 0.000 0.277 120 K C -0.822 175.862 176.600 0.141 0.000 1.053 120 K CA -0.267 56.116 56.287 0.161 0.000 0.892 120 K CB 0.913 33.473 32.500 0.099 0.000 1.102 120 K HN 0.604 nan 8.250 nan 0.000 0.469 121 S N 0.811 116.609 115.700 0.163 0.000 2.614 121 S HA 0.355 4.826 4.470 0.002 0.000 0.280 121 S C 0.803 175.497 174.600 0.157 0.000 1.111 121 S CA -0.679 57.610 58.200 0.149 0.000 0.847 121 S CB 0.671 63.955 63.200 0.140 0.000 1.079 121 S HN 0.643 nan 8.310 nan 0.000 0.452 122 G N 1.460 110.367 108.800 0.177 0.000 2.476 122 G HA2 -0.155 3.806 3.960 0.002 0.000 0.218 122 G HA3 -0.155 3.806 3.960 0.002 0.000 0.218 122 G C 1.138 176.127 174.900 0.148 0.000 1.164 122 G CA 1.842 47.060 45.100 0.197 0.000 0.768 122 G HN 0.891 nan 8.290 nan 0.000 0.560 123 T N -0.627 114.037 114.554 0.184 0.000 2.708 123 T HA -0.124 4.227 4.350 0.002 0.000 0.266 123 T C 1.935 176.678 174.700 0.071 0.000 1.037 123 T CA 1.413 63.562 62.100 0.081 0.000 1.146 123 T CB -0.423 68.553 68.868 0.180 0.000 0.865 123 T HN 0.567 nan 8.240 nan 0.000 0.435 124 H N 0.462 119.554 119.070 0.035 0.000 2.321 124 H HA -0.080 4.478 4.556 0.002 0.000 0.300 124 H C 2.499 177.855 175.328 0.047 0.000 1.087 124 H CA 1.259 57.347 56.048 0.066 0.000 1.319 124 H CB 0.107 29.916 29.762 0.077 0.000 1.379 124 H HN 0.250 nan 8.280 nan 0.000 0.501 125 S N 0.430 116.150 115.700 0.032 0.000 2.359 125 S HA -0.188 4.283 4.470 0.002 0.000 0.224 125 S C 2.021 176.574 174.600 -0.078 0.000 1.035 125 S CA 1.590 59.752 58.200 -0.063 0.000 1.018 125 S CB -0.235 62.943 63.200 -0.037 0.000 0.876 125 S HN 0.298 nan 8.310 nan 0.000 0.448 126 K N 1.892 122.210 120.400 -0.137 0.000 2.063 126 K HA -0.118 4.203 4.320 0.002 0.000 0.208 126 K C 2.069 178.545 176.600 -0.207 0.000 1.048 126 K CA 1.731 57.856 56.287 -0.270 0.000 0.928 126 K CB -0.492 31.596 32.500 -0.687 0.000 0.713 126 K HN 0.455 nan 8.250 nan 0.000 0.442 127 E N 0.276 120.432 120.200 -0.074 0.000 2.047 127 E HA -0.199 4.152 4.350 0.002 0.000 0.191 127 E C 2.029 178.736 176.600 0.179 0.000 0.987 127 E CA 1.080 57.540 56.400 0.100 0.000 0.799 127 E CB -0.018 29.908 29.700 0.376 0.000 0.752 127 E HN 0.290 nan 8.360 nan 0.000 0.449 128 R N 0.590 121.208 120.500 0.197 0.000 2.091 128 R HA -0.159 4.183 4.340 0.002 0.000 0.238 128 R C 2.571 178.933 176.300 0.105 0.000 1.136 128 R CA 1.637 57.858 56.100 0.202 0.000 0.959 128 R CB -0.347 29.955 30.300 0.003 0.000 0.856 128 R HN 0.333 nan 8.270 nan 0.000 0.437 129 E N 0.703 120.897 120.200 -0.010 0.000 2.085 129 E HA -0.197 4.154 4.350 0.002 0.000 0.194 129 E C 1.825 178.362 176.600 -0.106 0.000 0.994 129 E CA 1.628 57.993 56.400 -0.058 0.000 0.801 129 E CB 0.121 29.766 29.700 -0.092 0.000 0.743 129 E HN 0.149 nan 8.360 nan 0.000 0.453 130 V N -0.019 119.764 119.914 -0.220 0.000 2.427 130 V HA -0.232 3.889 4.120 0.002 0.000 0.248 130 V C 1.882 177.805 176.094 -0.286 0.000 1.051 130 V CA 1.946 63.992 62.300 -0.424 0.000 1.048 130 V CB -0.753 30.531 31.823 -0.897 0.000 0.666 130 V HN 0.432 nan 8.190 nan 0.000 0.456 131 W N -0.029 121.283 121.300 0.020 0.000 2.338 131 W HA -0.139 4.523 4.660 0.003 0.000 0.304 131 W C 2.650 179.160 176.519 -0.015 0.000 1.212 131 W CA 1.061 58.440 57.345 0.056 0.000 1.264 131 W CB -0.277 29.189 29.460 0.009 0.000 1.142 131 W HN 0.002 nan 8.180 nan 0.000 0.512 132 K N 0.799 121.302 120.400 0.171 0.000 2.032 132 K HA -0.237 4.084 4.320 0.002 0.000 0.209 132 K C 1.808 178.428 176.600 0.033 0.000 1.048 132 K CA 1.943 58.276 56.287 0.076 0.000 0.927 132 K CB -0.711 31.808 32.500 0.031 0.000 0.712 132 K HN 0.317 nan 8.250 nan 0.000 0.441 133 E N -0.015 120.176 120.200 -0.016 0.000 2.038 133 E HA -0.185 4.166 4.350 0.002 0.000 0.195 133 E C 1.834 178.421 176.600 -0.022 0.000 1.000 133 E CA 1.351 57.725 56.400 -0.044 0.000 0.803 133 E CB -0.079 29.559 29.700 -0.104 0.000 0.750 133 E HN 0.275 nan 8.360 nan 0.000 0.448 134 A N 0.356 123.168 122.820 -0.013 0.000 1.898 134 A HA -0.070 4.251 4.320 0.002 0.000 0.216 134 A C 2.002 179.641 177.584 0.091 0.000 1.181 134 A CA 1.367 53.422 52.037 0.030 0.000 0.620 134 A CB -0.170 18.860 19.000 0.050 0.000 0.819 134 A HN 0.355 nan 8.150 nan 0.000 0.442 135 L N -3.054 118.252 121.223 0.137 0.000 2.878 135 L HA 0.336 4.677 4.340 0.002 0.000 0.253 135 L C 1.498 178.410 176.870 0.070 0.000 1.135 135 L CA 0.408 55.320 54.840 0.121 0.000 0.943 135 L CB 0.264 42.428 42.059 0.175 0.000 1.307 135 L HN 0.509 nan 8.230 nan 0.000 0.545 136 G N 2.056 110.893 108.800 0.062 0.000 2.148 136 G HA2 -0.312 3.649 3.960 0.002 0.000 0.254 136 G HA3 -0.312 3.649 3.960 0.002 0.000 0.254 136 G C 0.121 175.036 174.900 0.024 0.000 0.981 136 G CA 1.008 46.128 45.100 0.033 0.000 0.670 136 G HN 0.558 nan 8.290 nan 0.000 0.528 137 K N -1.638 118.785 120.400 0.038 0.000 2.842 137 K HA 0.684 5.006 4.320 0.002 0.000 0.293 137 K C -0.999 175.576 176.600 -0.042 0.000 1.068 137 K CA -1.087 55.196 56.287 -0.007 0.000 0.827 137 K CB 0.423 32.902 32.500 -0.035 0.000 1.524 137 K HN 0.332 nan 8.250 nan 0.000 0.368 138 I N 1.151 121.634 120.570 -0.146 0.000 2.382 138 I HA 0.332 4.504 4.170 0.002 0.000 0.285 138 I C -2.237 173.554 176.117 -0.544 0.000 1.007 138 I CA -2.185 58.913 61.300 -0.337 0.000 1.142 138 I CB 1.129 39.001 38.000 -0.214 0.000 1.289 138 I HN 0.499 nan 8.210 nan 0.000 0.453 139 P HA -0.128 nan 4.420 nan 0.000 0.258 139 P C 0.237 176.975 177.300 -0.937 0.000 1.136 139 P CA 0.909 63.285 63.100 -1.207 0.000 0.761 139 P CB 1.067 31.380 31.700 -2.312 0.000 0.724 140 E N 2.589 122.508 120.200 -0.468 0.000 3.203 140 E HA 0.059 4.411 4.350 0.002 0.000 0.200 140 E C 0.506 177.039 176.600 -0.111 0.000 1.089 140 E CA 0.036 56.332 56.400 -0.173 0.000 1.430 140 E CB 0.407 30.026 29.700 -0.135 0.000 1.328 140 E HN 0.304 nan 8.360 nan 0.000 0.580 141 K N 1.591 121.891 120.400 -0.168 0.000 2.414 141 K HA 0.194 4.515 4.320 0.002 0.000 0.204 141 K C -0.440 176.048 176.600 -0.186 0.000 1.026 141 K CA -0.054 56.152 56.287 -0.135 0.000 1.108 141 K CB 0.966 33.409 32.500 -0.094 0.000 0.855 141 K HN 0.087 nan 8.250 nan 0.000 0.517 142 E N 1.417 121.421 120.200 -0.326 0.000 2.398 142 E HA -0.022 4.330 4.350 0.002 0.000 0.263 142 E C 0.835 177.176 176.600 -0.431 0.000 1.046 142 E CA 0.163 56.291 56.400 -0.453 0.000 0.908 142 E CB 0.976 30.124 29.700 -0.920 0.000 0.963 142 E HN 0.082 nan 8.360 nan 0.000 0.431 143 S N 2.112 117.671 115.700 -0.236 0.000 2.423 143 S HA -0.106 4.366 4.470 0.002 0.000 0.231 143 S C 1.426 176.010 174.600 -0.026 0.000 1.014 143 S CA 0.422 58.574 58.200 -0.079 0.000 0.965 143 S CB -0.414 62.811 63.200 0.043 0.000 0.785 143 S HN 0.794 nan 8.310 nan 0.000 0.495 144 W N -0.068 121.269 121.300 0.061 0.000 3.197 144 W HA 0.366 5.027 4.660 0.002 0.000 0.274 144 W C 0.151 176.755 176.519 0.141 0.000 1.297 144 W CA -0.845 56.552 57.345 0.087 0.000 1.662 144 W CB -0.644 28.868 29.460 0.087 0.000 1.106 144 W HN 0.265 nan 8.180 nan 0.000 0.663 145 Y N 2.450 122.371 120.300 -0.631 0.000 2.385 145 Y HA 0.480 5.031 4.550 0.002 0.000 0.341 145 Y C -0.536 175.218 175.900 -0.243 0.000 0.965 145 Y CA -0.746 57.046 58.100 -0.513 0.000 1.180 145 Y CB 0.427 38.211 38.460 -1.127 0.000 1.139 145 Y HN -0.242 nan 8.280 nan 0.000 0.502 146 I N 6.498 126.792 120.570 -0.460 0.000 2.354 146 I HA 0.220 4.391 4.170 0.002 0.000 0.286 146 I C -0.652 175.183 176.117 -0.470 0.000 1.007 146 I CA -0.503 60.583 61.300 -0.356 0.000 1.167 146 I CB 1.299 39.189 38.000 -0.184 0.000 1.320 146 I HN 0.543 nan 8.210 nan 0.000 0.458 147 E N 4.968 124.937 120.200 -0.384 0.000 2.152 147 E HA 0.314 4.665 4.350 0.002 0.000 0.285 147 E C 0.517 177.004 176.600 -0.188 0.000 1.043 147 E CA -0.246 55.981 56.400 -0.288 0.000 0.839 147 E CB 1.755 31.355 29.700 -0.167 0.000 1.069 147 E HN 0.785 nan 8.360 nan 0.000 0.399 148 A N 3.275 125.985 122.820 -0.183 0.000 1.975 148 A HA 0.159 4.480 4.320 0.002 0.000 0.215 148 A C 1.681 179.207 177.584 -0.096 0.000 1.170 148 A CA 0.733 52.693 52.037 -0.128 0.000 0.656 148 A CB -0.341 18.586 19.000 -0.123 0.000 0.821 148 A HN 0.857 nan 8.150 nan 0.000 0.449 149 G N -0.928 107.808 108.800 -0.107 0.000 2.221 149 G HA2 -0.232 3.729 3.960 0.002 0.000 0.265 149 G HA3 -0.232 3.729 3.960 0.002 0.000 0.265 149 G C -0.074 174.797 174.900 -0.048 0.000 1.041 149 G CA 0.738 45.796 45.100 -0.069 0.000 0.807 149 G HN 0.698 nan 8.290 nan 0.000 0.502 150 Q N -1.515 118.250 119.800 -0.058 0.000 2.553 150 Q HA 0.634 4.976 4.340 0.002 0.000 0.293 150 Q C 0.749 176.734 176.000 -0.025 0.000 1.038 150 Q CA -0.638 55.145 55.803 -0.033 0.000 0.777 150 Q CB 1.437 30.156 28.738 -0.032 0.000 1.487 150 Q HN 0.514 nan 8.270 nan 0.000 0.426 154 A N -0.411 122.434 122.820 0.042 0.000 1.902 154 A HA -0.100 4.221 4.320 0.002 0.000 0.217 154 A C 1.941 179.520 177.584 -0.009 0.000 1.181 154 A CA 2.588 54.641 52.037 0.027 0.000 0.623 154 A CB -1.072 17.937 19.000 0.015 0.000 0.818 154 A HN 0.500 nan 8.150 nan 0.000 0.443 155 T N 0.348 114.882 114.554 -0.034 0.000 2.788 155 T HA -0.085 4.266 4.350 0.002 0.000 0.268 155 T C 1.751 176.386 174.700 -0.109 0.000 1.044 155 T CA 1.462 63.515 62.100 -0.079 0.000 1.139 155 T CB -0.391 68.423 68.868 -0.091 0.000 0.867 155 T HN 0.437 nan 8.240 nan 0.000 0.454 156 I N 1.362 121.866 120.570 -0.111 0.000 2.252 156 I HA -0.161 4.010 4.170 0.002 0.000 0.245 156 I C 2.470 178.466 176.117 -0.201 0.000 1.102 156 I CA 0.887 62.058 61.300 -0.215 0.000 1.385 156 I CB -0.351 37.463 38.000 -0.309 0.000 1.064 156 I HN 0.210 nan 8.210 nan 0.000 0.414 157 N N 1.132 119.800 118.700 -0.054 0.000 2.120 157 N HA -0.120 4.621 4.740 0.002 0.000 0.188 157 N C 1.945 177.466 175.510 0.018 0.000 1.024 157 N CA 1.397 54.484 53.050 0.063 0.000 0.852 157 N CB -0.161 38.408 38.487 0.136 0.000 1.003 157 N HN 0.353 nan 8.380 nan 0.000 0.424 158 I N 1.240 121.797 120.570 -0.021 0.000 2.226 158 I HA -0.230 3.942 4.170 0.002 0.000 0.245 158 I C 2.414 178.501 176.117 -0.049 0.000 1.100 158 I CA 0.951 62.232 61.300 -0.032 0.000 1.374 158 I CB -0.318 37.650 38.000 -0.054 0.000 1.057 158 I HN 0.044 nan 8.210 nan 0.000 0.413 159 A N 0.241 123.004 122.820 -0.095 0.000 1.877 159 A HA -0.251 4.070 4.320 0.002 0.000 0.216 159 A C 2.364 179.918 177.584 -0.050 0.000 1.186 159 A CA 1.759 53.730 52.037 -0.110 0.000 0.620 159 A CB -0.573 18.311 19.000 -0.193 0.000 0.822 159 A HN 0.405 nan 8.150 nan 0.000 0.443 160 E N 0.214 120.386 120.200 -0.046 0.000 2.051 160 E HA -0.222 4.130 4.350 0.002 0.000 0.192 160 E C 1.865 178.494 176.600 0.049 0.000 0.991 160 E CA 1.713 58.121 56.400 0.015 0.000 0.799 160 E CB -0.258 29.469 29.700 0.045 0.000 0.748 160 E HN 0.745 nan 8.360 nan 0.000 0.449 161 E N -0.364 119.864 120.200 0.046 0.000 2.153 161 E HA -0.152 4.199 4.350 0.002 0.000 0.194 161 E C 1.760 178.386 176.600 0.043 0.000 0.988 161 E CA 0.802 57.232 56.400 0.050 0.000 0.811 161 E CB 0.147 29.874 29.700 0.045 0.000 0.746 161 E HN 0.147 nan 8.360 nan 0.000 0.466 162 Q N 0.075 119.895 119.800 0.035 0.000 2.360 162 Q HA 0.073 4.414 4.340 0.002 0.000 0.202 162 Q C -0.222 175.824 176.000 0.076 0.000 0.915 162 Q CA 0.142 55.972 55.803 0.044 0.000 0.943 162 Q CB 0.544 29.298 28.738 0.027 0.000 1.064 162 Q HN 0.072 nan 8.270 nan 0.000 0.511 163 K N 0.133 120.587 120.400 0.089 0.000 3.148 163 K HA -0.187 4.135 4.320 0.002 0.000 0.267 163 K C 0.237 176.975 176.600 0.230 0.000 0.996 163 K CA 0.777 57.159 56.287 0.157 0.000 0.737 163 K CB -1.431 31.151 32.500 0.136 0.000 1.308 163 K HN 0.425 nan 8.250 nan 0.000 0.470 164 G N -0.605 108.262 108.800 0.111 0.000 3.140 164 G HA2 0.802 4.764 3.960 0.002 0.000 0.271 164 G HA3 0.802 4.764 3.960 0.002 0.000 0.271 164 G C -0.839 173.956 174.900 -0.175 0.000 1.370 164 G CA -1.093 44.015 45.100 0.013 0.000 1.014 164 G HN 0.066 nan 8.290 nan 0.000 0.541 165 L N -0.681 120.382 121.223 -0.266 0.000 2.332 165 L HA 0.818 5.160 4.340 0.002 0.000 0.269 165 L C 0.268 176.797 176.870 -0.568 0.000 1.016 165 L CA -0.699 53.933 54.840 -0.348 0.000 0.809 165 L CB 2.323 44.252 42.059 -0.216 0.000 1.280 165 L HN 0.605 nan 8.230 nan 0.000 0.447 166 T N 0.807 115.054 114.554 -0.512 0.000 2.840 166 T HA 0.428 4.779 4.350 0.002 0.000 0.317 166 T C -1.763 172.772 174.700 -0.275 0.000 1.401 166 T CA -0.519 61.181 62.100 -0.667 0.000 1.028 166 T CB 1.554 70.151 68.868 -0.452 0.000 1.317 166 T HN 0.490 nan 8.240 nan 0.000 0.495 167 L N 2.887 124.042 121.223 -0.113 0.000 2.289 167 L HA 0.839 5.180 4.340 0.002 0.000 0.285 167 L C -0.431 176.474 176.870 0.058 0.000 1.049 167 L CA -0.017 54.867 54.840 0.074 0.000 0.804 167 L CB 1.488 43.683 42.059 0.227 0.000 1.195 167 L HN 0.740 nan 8.230 nan 0.000 0.428 168 T N 2.835 117.454 114.554 0.109 0.000 2.923 168 T HA 0.266 4.617 4.350 0.002 0.000 0.311 168 T C -1.322 173.541 174.700 0.271 0.000 1.183 168 T CA -0.834 61.362 62.100 0.160 0.000 1.020 168 T CB 1.091 69.997 68.868 0.064 0.000 1.165 168 T HN 0.808 nan 8.240 nan 0.000 0.482 169 D N 2.976 123.534 120.400 0.262 0.000 2.423 169 D HA 0.061 4.702 4.640 0.002 0.000 0.238 169 D C 1.107 177.413 176.300 0.009 0.000 1.142 169 D CA -0.472 53.520 54.000 -0.014 0.000 0.884 169 D CB 0.987 41.703 40.800 -0.140 0.000 1.199 169 D HN 0.651 nan 8.370 nan 0.000 0.438 170 R N 1.668 122.129 120.500 -0.066 0.000 2.091 170 R HA -0.131 4.210 4.340 0.002 0.000 0.238 170 R C 2.272 178.631 176.300 0.098 0.000 1.136 170 R CA 1.778 57.913 56.100 0.059 0.000 0.959 170 R CB -0.835 29.461 30.300 -0.007 0.000 0.856 170 R HN 0.714 nan 8.270 nan 0.000 0.437 171 G N -0.333 108.454 108.800 -0.021 0.000 2.553 171 G HA2 -0.327 3.634 3.960 0.002 0.000 0.218 171 G HA3 -0.327 3.634 3.960 0.002 0.000 0.218 171 G C 1.316 176.249 174.900 0.055 0.000 1.195 171 G CA 1.586 46.686 45.100 -0.000 0.000 0.779 171 G HN 0.397 nan 8.290 nan 0.000 0.577 172 T N 0.706 115.306 114.554 0.077 0.000 2.833 172 T HA -0.101 4.251 4.350 0.002 0.000 0.269 172 T C 1.924 176.724 174.700 0.166 0.000 1.054 172 T CA 1.115 63.279 62.100 0.107 0.000 1.135 172 T CB -0.246 68.685 68.868 0.104 0.000 0.869 172 T HN 0.261 nan 8.240 nan 0.000 0.466 173 F N 1.740 121.719 119.950 0.048 0.000 2.171 173 F HA 0.021 4.549 4.527 0.002 0.000 0.300 173 F C 1.814 177.691 175.800 0.129 0.000 1.090 173 F CA 0.613 58.657 58.000 0.074 0.000 1.293 173 F CB -0.510 38.509 39.000 0.031 0.000 1.013 173 F HN 0.100 nan 8.300 nan 0.000 0.486 174 I N 0.152 120.635 120.570 -0.146 0.000 2.252 174 I HA -0.274 3.897 4.170 0.002 0.000 0.245 174 I C 2.538 178.568 176.117 -0.145 0.000 1.102 174 I CA 1.313 62.474 61.300 -0.231 0.000 1.385 174 I CB -0.557 37.406 38.000 -0.061 0.000 1.064 174 I HN 0.070 nan 8.210 nan 0.000 0.414 175 K N 0.534 120.911 120.400 -0.038 0.000 2.020 175 K HA -0.301 4.021 4.320 0.002 0.000 0.212 175 K C 2.357 178.958 176.600 0.002 0.000 1.050 175 K CA 2.109 58.395 56.287 -0.002 0.000 0.929 175 K CB -0.391 32.135 32.500 0.043 0.000 0.714 175 K HN 0.239 nan 8.250 nan 0.000 0.443 176 Y N 1.631 121.879 120.300 -0.087 0.000 2.128 176 Y HA -0.255 4.296 4.550 0.002 0.000 0.284 176 Y C 1.976 177.831 175.900 -0.075 0.000 1.154 176 Y CA 2.086 60.162 58.100 -0.040 0.000 1.149 176 Y CB -0.097 38.368 38.460 0.008 0.000 0.976 176 Y HN 0.223 nan 8.280 nan 0.000 0.505 177 E N -0.246 119.836 120.200 -0.197 0.000 2.012 177 E HA -0.261 4.090 4.350 0.002 0.000 0.197 177 E C 2.374 178.874 176.600 -0.166 0.000 1.007 177 E CA 1.982 58.234 56.400 -0.247 0.000 0.816 177 E CB -0.390 29.078 29.700 -0.386 0.000 0.762 177 E HN 0.586 nan 8.360 nan 0.000 0.451 178 S N 0.794 116.409 115.700 -0.141 0.000 2.441 178 S HA -0.226 4.245 4.470 0.002 0.000 0.242 178 S C 1.466 176.008 174.600 -0.096 0.000 1.018 178 S CA 1.573 59.717 58.200 -0.094 0.000 0.988 178 S CB -0.316 62.842 63.200 -0.071 0.000 0.778 178 S HN 0.260 nan 8.310 nan 0.000 0.498 179 N N 0.118 118.739 118.700 -0.131 0.000 2.214 179 N HA -0.015 4.726 4.740 0.002 0.000 0.214 179 N C -0.689 174.682 175.510 -0.231 0.000 1.132 179 N CA -0.211 52.746 53.050 -0.155 0.000 0.856 179 N CB 0.146 38.547 38.487 -0.143 0.000 1.020 179 N HN 0.419 nan 8.380 nan 0.000 0.509 180 H N 1.409 120.328 119.070 -0.250 0.000 2.638 180 H HA 0.235 4.792 4.556 0.002 0.000 0.303 180 H C -0.661 174.584 175.328 -0.139 0.000 1.034 180 H CA -0.309 55.586 56.048 -0.255 0.000 1.225 180 H CB 0.921 30.442 29.762 -0.400 0.000 1.394 180 H HN 0.059 nan 8.280 nan 0.000 0.477 181 K N 2.729 123.038 120.400 -0.152 0.000 2.379 181 K HA 0.413 4.734 4.320 0.002 0.000 0.284 181 K C 0.602 177.232 176.600 0.049 0.000 1.044 181 K CA 0.176 56.430 56.287 -0.056 0.000 0.974 181 K CB 0.938 33.375 32.500 -0.105 0.000 0.962 181 K HN 0.897 nan 8.250 nan 0.000 0.474 182 G N 1.433 110.262 108.800 0.048 0.000 2.498 182 G HA2 -0.160 3.801 3.960 0.002 0.000 0.651 182 G HA3 -0.160 3.801 3.960 0.002 0.000 0.651 182 G C -1.302 173.636 174.900 0.063 0.000 1.284 182 G CA -0.935 44.204 45.100 0.064 0.000 0.950 182 G HN 0.564 nan 8.290 nan 0.000 0.511 183 K N 0.606 121.037 120.400 0.053 0.000 2.202 183 K HA 0.449 4.770 4.320 0.002 0.000 0.264 183 K C -2.169 174.461 176.600 0.049 0.000 1.010 183 K CA -1.004 55.311 56.287 0.046 0.000 0.940 183 K CB 0.629 33.152 32.500 0.038 0.000 0.983 183 K HN 0.199 nan 8.250 nan 0.000 0.475 184 P HA 0.038 nan 4.420 nan 0.000 0.253 184 P C -2.341 174.998 177.300 0.063 0.000 1.159 184 P CA -0.444 62.695 63.100 0.065 0.000 0.779 184 P CB -0.207 31.555 31.700 0.103 0.000 0.745 188 I N 2.608 123.103 120.570 -0.125 0.000 2.618 188 I HA 0.178 4.349 4.170 0.002 0.000 0.284 188 I C 0.664 176.765 176.117 -0.028 0.000 1.146 188 I CA 0.602 61.785 61.300 -0.194 0.000 1.425 188 I CB 1.266 39.174 38.000 -0.154 0.000 1.383 188 I HN 0.398 nan 8.210 nan 0.000 0.562 189 V N 7.394 127.309 119.914 0.003 0.000 3.485 189 V HA 0.353 4.474 4.120 0.002 0.000 0.280 189 V C -0.151 176.063 176.094 0.200 0.000 1.495 189 V CA 0.095 62.477 62.300 0.137 0.000 1.018 189 V CB 0.937 32.876 31.823 0.193 0.000 0.818 189 V HN 0.584 nan 8.190 nan 0.000 0.436 190 L N 1.095 122.361 121.223 0.072 0.000 2.643 190 L HA 0.550 4.891 4.340 0.002 0.000 0.257 190 L C -1.700 175.157 176.870 -0.021 0.000 0.922 190 L CA -0.057 54.803 54.840 0.033 0.000 0.909 190 L CB 1.964 43.989 42.059 -0.056 0.000 1.424 190 L HN 0.382 nan 8.230 nan 0.000 0.422 191 E N 2.870 123.059 120.200 -0.018 0.000 2.416 191 E HA 0.658 5.010 4.350 0.002 0.000 0.280 191 E C -0.042 176.543 176.600 -0.024 0.000 1.055 191 E CA -0.372 56.012 56.400 -0.025 0.000 0.825 191 E CB 1.715 31.403 29.700 -0.019 0.000 1.312 191 E HN 0.902 nan 8.360 nan 0.000 0.452 192 G N 1.046 109.830 108.800 -0.027 0.000 2.284 192 G HA2 -0.226 3.735 3.960 0.002 0.000 0.216 192 G HA3 -0.226 3.735 3.960 0.002 0.000 0.216 192 G C -0.399 174.484 174.900 -0.028 0.000 1.009 192 G CA 0.084 45.169 45.100 -0.025 0.000 0.625 192 G HN 0.631 nan 8.290 nan 0.000 0.501 193 D N 0.214 120.589 120.400 -0.041 0.000 2.449 193 D HA 0.326 4.967 4.640 0.002 0.000 0.236 193 D C 1.295 177.579 176.300 -0.026 0.000 1.149 193 D CA 0.560 54.531 54.000 -0.047 0.000 0.878 193 D CB 0.460 41.207 40.800 -0.088 0.000 1.198 193 D HN 0.335 nan 8.370 nan 0.000 0.446 194 N N 0.461 119.151 118.700 -0.016 0.000 2.104 194 N HA -0.227 4.514 4.740 0.002 0.000 0.190 194 N C 1.578 177.109 175.510 0.036 0.000 1.024 194 N CA 1.744 54.804 53.050 0.017 0.000 0.853 194 N CB 0.020 38.516 38.487 0.015 0.000 1.008 194 N HN 0.384 nan 8.380 nan 0.000 0.424 195 T N -0.905 113.643 114.554 -0.009 0.000 3.035 195 T HA 0.064 4.415 4.350 0.002 0.000 0.268 195 T C 1.256 175.963 174.700 0.012 0.000 1.109 195 T CA 0.446 62.538 62.100 -0.015 0.000 1.119 195 T CB -0.253 68.560 68.868 -0.092 0.000 0.900 195 T HN 0.238 nan 8.240 nan 0.000 0.503 196 L N 0.434 121.668 121.223 0.019 0.000 2.612 196 L HA 0.288 4.629 4.340 0.002 0.000 0.230 196 L C 0.699 177.676 176.870 0.177 0.000 1.140 196 L CA -0.035 54.875 54.840 0.117 0.000 0.896 196 L CB -0.081 42.006 42.059 0.047 0.000 1.065 196 L HN 0.028 nan 8.230 nan 0.000 0.447 197 K N 0.880 121.340 120.400 0.100 0.000 2.270 197 K HA 0.106 4.427 4.320 0.002 0.000 0.276 197 K C 0.028 176.583 176.600 -0.075 0.000 1.023 197 K CA -0.161 56.086 56.287 -0.067 0.000 0.955 197 K CB 0.542 32.988 32.500 -0.090 0.000 0.975 197 K HN -0.121 nan 8.250 nan 0.000 0.471 198 N N 2.030 120.495 118.700 -0.392 0.000 2.405 198 N HA 0.443 5.184 4.740 0.002 0.000 0.299 198 N C -1.599 173.623 175.510 -0.480 0.000 1.075 198 N CA -0.470 52.390 53.050 -0.317 0.000 0.884 198 N CB 0.582 38.722 38.487 -0.579 0.000 1.194 198 N HN 0.268 nan 8.380 nan 0.000 0.491 199 F N 1.776 121.710 119.950 -0.027 0.000 2.565 199 F HA 0.438 4.966 4.527 0.002 0.000 0.313 199 F C -0.798 174.937 175.800 -0.108 0.000 1.091 199 F CA -0.659 57.363 58.000 0.037 0.000 0.915 199 F CB 1.427 40.436 39.000 0.014 0.000 1.208 199 F HN 0.321 nan 8.300 nan 0.000 0.453 200 Y N 0.382 120.864 120.300 0.303 0.000 2.393 200 Y HA 0.523 5.074 4.550 0.002 0.000 0.341 200 Y C -0.020 175.998 175.900 0.195 0.000 0.988 200 Y CA -0.967 57.223 58.100 0.150 0.000 1.078 200 Y CB 2.181 40.596 38.460 -0.076 0.000 1.203 200 Y HN 0.397 nan 8.280 nan 0.000 0.453 201 S N 3.923 119.760 115.700 0.228 0.000 2.457 201 S HA 0.479 4.951 4.470 0.002 0.000 0.289 201 S C -0.438 174.413 174.600 0.420 0.000 1.163 201 S CA -0.616 57.741 58.200 0.262 0.000 1.078 201 S CB 0.661 63.941 63.200 0.135 0.000 0.987 201 S HN 0.587 nan 8.310 nan 0.000 0.482 205 V N 2.619 122.686 119.914 0.255 0.000 2.585 205 V HA 0.102 4.223 4.120 0.002 0.000 0.296 205 V C 0.941 177.139 176.094 0.172 0.000 1.035 205 V CA -0.285 62.148 62.300 0.222 0.000 1.084 205 V CB 0.870 32.803 31.823 0.183 0.000 0.953 205 V HN 0.835 nan 8.190 nan 0.000 0.483 206 N N 8.147 126.916 118.700 0.115 0.000 2.429 206 N HA 0.074 4.815 4.740 0.002 0.000 0.271 206 N C -1.152 174.356 175.510 -0.002 0.000 1.272 206 N CA -1.654 51.412 53.050 0.026 0.000 0.921 206 N CB 1.265 39.760 38.487 0.013 0.000 1.128 206 N HN 0.350 nan 8.380 nan 0.000 0.481 207 P HA -0.095 nan 4.420 nan 0.000 0.222 207 P C 0.526 177.798 177.300 -0.046 0.000 1.153 207 P CA 1.146 64.215 63.100 -0.053 0.000 0.798 207 P CB 0.418 32.029 31.700 -0.148 0.000 0.796 208 K N -0.018 120.339 120.400 -0.071 0.000 2.209 208 K HA -0.114 4.207 4.320 0.002 0.000 0.204 208 K C 2.492 179.083 176.600 -0.013 0.000 1.048 208 K CA 0.995 57.255 56.287 -0.045 0.000 0.940 208 K CB -0.134 32.332 32.500 -0.057 0.000 0.729 208 K HN 0.087 nan 8.250 nan 0.000 0.451 209 R N 0.216 120.718 120.500 0.002 0.000 2.087 209 R HA 0.056 4.397 4.340 0.002 0.000 0.216 209 R C 0.036 176.354 176.300 0.030 0.000 1.114 209 R CA 0.750 56.867 56.100 0.029 0.000 1.002 209 R CB 0.275 30.615 30.300 0.068 0.000 0.903 209 R HN 0.052 nan 8.270 nan 0.000 0.445 210 c N 2.355 120.975 118.600 0.033 0.000 2.184 210 c HA 0.321 4.892 4.570 0.002 0.000 0.328 210 c C 0.796 174.906 174.090 0.035 0.000 1.081 210 c CA -0.766 55.584 56.329 0.035 0.000 1.533 210 c CB 0.447 42.987 42.510 0.049 0.000 1.905 210 c HN 0.563 nan 8.230 nan 0.000 0.439 211 E N 0.788 121.004 120.200 0.026 0.000 2.265 211 E HA -0.171 4.180 4.350 0.002 0.000 0.196 211 E C 1.394 178.015 176.600 0.034 0.000 0.996 211 E CA 0.992 57.406 56.400 0.025 0.000 0.832 211 E CB 0.206 29.916 29.700 0.018 0.000 0.756 211 E HN 0.660 nan 8.360 nan 0.000 0.491 212 K N 0.455 120.877 120.400 0.036 0.000 2.404 212 K HA 0.171 4.492 4.320 0.002 0.000 0.194 212 K C 0.194 176.826 176.600 0.053 0.000 1.023 212 K CA -0.242 56.069 56.287 0.039 0.000 1.094 212 K CB 0.737 33.255 32.500 0.030 0.000 0.841 212 K HN -0.031 nan 8.250 nan 0.000 0.523 213 A N 1.788 124.649 122.820 0.068 0.000 2.450 213 A HA -0.000 4.321 4.320 0.002 0.000 0.255 213 A C -0.270 177.384 177.584 0.116 0.000 1.096 213 A CA -0.195 51.898 52.037 0.094 0.000 0.778 213 A CB 0.184 19.253 19.000 0.116 0.000 1.031 213 A HN 0.130 nan 8.150 nan 0.000 0.494 214 D N 2.166 122.627 120.400 0.102 0.000 2.498 214 D HA 0.026 4.668 4.640 0.002 0.000 0.229 214 D C 0.624 177.001 176.300 0.129 0.000 1.188 214 D CA 0.058 54.116 54.000 0.097 0.000 1.028 214 D CB -0.356 40.478 40.800 0.056 0.000 1.087 214 D HN 0.578 nan 8.370 nan 0.000 0.510 215 Y N 3.531 123.861 120.300 0.051 0.000 2.200 215 Y HA -0.132 4.420 4.550 0.003 0.000 0.290 215 Y C 1.896 177.836 175.900 0.066 0.000 1.137 215 Y CA 1.373 59.509 58.100 0.060 0.000 1.163 215 Y CB 0.139 38.632 38.460 0.055 0.000 0.988 215 Y HN 0.117 nan 8.280 nan 0.000 0.518 216 K N 0.163 120.548 120.400 -0.024 0.000 2.044 216 K HA -0.118 4.203 4.320 0.002 0.000 0.210 216 K C 2.388 178.932 176.600 -0.094 0.000 1.049 216 K CA 1.713 57.949 56.287 -0.086 0.000 0.927 216 K CB -1.193 31.319 32.500 0.020 0.000 0.713 216 K HN 0.465 nan 8.250 nan 0.000 0.443 217 G N -0.235 108.551 108.800 -0.024 0.000 2.418 217 G HA2 -0.243 3.719 3.960 0.002 0.000 0.217 217 G HA3 -0.243 3.719 3.960 0.002 0.000 0.217 217 G C 1.597 176.512 174.900 0.025 0.000 1.158 217 G CA 1.130 46.244 45.100 0.023 0.000 0.771 217 G HN 0.420 nan 8.290 nan 0.000 0.545 218 A N 0.992 123.790 122.820 -0.037 0.000 1.865 218 A HA -0.072 4.250 4.320 0.002 0.000 0.217 218 A C 2.234 179.793 177.584 -0.042 0.000 1.191 218 A CA 2.470 54.499 52.037 -0.014 0.000 0.623 218 A CB -0.503 18.500 19.000 0.005 0.000 0.826 218 A HN 0.342 nan 8.150 nan 0.000 0.444 219 K N -0.030 120.209 120.400 -0.269 0.000 2.074 219 K HA -0.234 4.087 4.320 0.002 0.000 0.209 219 K C 2.266 178.841 176.600 -0.042 0.000 1.048 219 K CA 2.213 58.366 56.287 -0.224 0.000 0.926 219 K CB -0.424 31.831 32.500 -0.408 0.000 0.713 219 K HN 0.657 nan 8.250 nan 0.000 0.444 220 Q N -1.071 118.733 119.800 0.007 0.000 2.050 220 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 220 Q C 2.013 178.137 176.000 0.206 0.000 0.980 220 Q CA 1.841 57.710 55.803 0.110 0.000 0.840 220 Q CB -0.350 28.464 28.738 0.127 0.000 0.898 220 Q HN 0.401 nan 8.270 nan 0.000 0.424 221 F N 0.669 120.629 119.950 0.016 0.000 2.186 221 F HA -0.113 4.415 4.527 0.003 0.000 0.299 221 F C 1.741 177.525 175.800 -0.027 0.000 1.090 221 F CA 1.233 59.137 58.000 -0.161 0.000 1.307 221 F CB -0.063 38.703 39.000 -0.392 0.000 1.019 221 F HN 0.083 nan 8.300 nan 0.000 0.489 222 I N 0.111 120.666 120.570 -0.026 0.000 2.202 222 I HA -0.287 3.884 4.170 0.002 0.000 0.242 222 I C 2.031 178.082 176.117 -0.109 0.000 1.091 222 I CA 1.383 62.623 61.300 -0.101 0.000 1.368 222 I CB -0.607 37.410 38.000 0.028 0.000 1.058 222 I HN 0.058 nan 8.210 nan 0.000 0.410 223 D N 0.144 120.529 120.400 -0.025 0.000 2.116 223 D HA -0.272 4.369 4.640 0.002 0.000 0.193 223 D C 1.645 177.943 176.300 -0.004 0.000 0.998 223 D CA 1.390 55.389 54.000 -0.000 0.000 0.836 223 D CB -0.469 40.359 40.800 0.046 0.000 0.951 223 D HN 0.479 nan 8.370 nan 0.000 0.449 224 W N 1.388 122.580 121.300 -0.180 0.000 2.355 224 W HA -0.074 4.586 4.660 0.001 0.000 0.309 224 W C 2.182 178.526 176.519 -0.291 0.000 1.206 224 W CA 0.914 58.156 57.345 -0.172 0.000 1.284 224 W CB -0.498 28.926 29.460 -0.061 0.000 1.145 224 W HN -0.066 nan 8.180 nan 0.000 0.502 225 I N 0.052 120.368 120.570 -0.423 0.000 2.614 225 I HA -0.184 3.987 4.170 0.002 0.000 0.258 225 I C 1.520 177.358 176.117 -0.464 0.000 1.189 225 I CA 1.034 61.937 61.300 -0.661 0.000 1.462 225 I CB -0.088 37.495 38.000 -0.695 0.000 1.092 225 I HN -0.067 nan 8.210 nan 0.000 0.442 226 V N 0.255 119.983 119.914 -0.311 0.000 3.528 226 V HA 0.132 4.253 4.120 0.002 0.000 0.294 226 V C 1.010 176.996 176.094 -0.180 0.000 1.404 226 V CA 0.380 62.562 62.300 -0.196 0.000 1.065 226 V CB -0.073 31.688 31.823 -0.102 0.000 0.904 226 V HN 0.526 nan 8.190 nan 0.000 0.435 227 S N -0.707 114.852 115.700 -0.235 0.000 2.580 227 S HA 0.024 4.495 4.470 0.002 0.000 0.266 227 S C 1.197 175.682 174.600 -0.190 0.000 1.354 227 S CA 0.545 58.635 58.200 -0.185 0.000 1.008 227 S CB 0.853 63.935 63.200 -0.196 0.000 0.898 227 S HN 0.551 nan 8.310 nan 0.000 0.555 228 E N 1.014 121.135 120.200 -0.131 0.000 2.110 228 E HA -0.145 4.207 4.350 0.002 0.000 0.193 228 E C 1.092 177.606 176.600 -0.144 0.000 0.988 228 E CA 0.867 57.198 56.400 -0.116 0.000 0.804 228 E CB -0.046 29.609 29.700 -0.075 0.000 0.745 228 E HN 0.718 nan 8.360 nan 0.000 0.458 232 A N 1.567 124.256 122.820 -0.219 0.000 1.825 232 A HA -0.126 4.195 4.320 0.002 0.000 0.214 232 A C 1.747 179.153 177.584 -0.297 0.000 1.206 232 A CA 1.737 53.653 52.037 -0.201 0.000 0.609 232 A CB -0.644 18.265 19.000 -0.152 0.000 0.851 232 A HN 0.434 nan 8.150 nan 0.000 0.445 233 E N -0.161 119.823 120.200 -0.359 0.000 2.086 233 E HA -0.254 4.097 4.350 0.002 0.000 0.205 233 E C 1.930 177.832 176.600 -1.163 0.000 1.027 233 E CA 1.709 57.759 56.400 -0.584 0.000 0.830 233 E CB -0.492 28.952 29.700 -0.427 0.000 0.751 233 E HN 0.683 nan 8.360 nan 0.000 0.456 234 I N 1.036 121.041 120.570 -0.943 0.000 2.163 234 I HA -0.274 3.897 4.170 0.002 0.000 0.243 234 I C 2.522 178.394 176.117 -0.409 0.000 1.085 234 I CA 1.084 61.880 61.300 -0.841 0.000 1.347 234 I CB -0.378 37.377 38.000 -0.408 0.000 1.044 234 I HN 0.092 nan 8.210 nan 0.000 0.408 235 A N 0.344 123.006 122.820 -0.263 0.000 2.178 235 A HA -0.149 4.173 4.320 0.002 0.000 0.218 235 A C 1.877 179.400 177.584 -0.102 0.000 1.157 235 A CA 1.468 53.438 52.037 -0.112 0.000 0.689 235 A CB -0.506 18.426 19.000 -0.113 0.000 0.787 235 A HN 0.439 nan 8.150 nan 0.000 0.465 236 N N -1.175 117.403 118.700 -0.204 0.000 2.325 236 N HA 0.159 4.900 4.740 0.002 0.000 0.182 236 N C -0.167 175.374 175.510 0.053 0.000 1.088 236 N CA -0.071 52.918 53.050 -0.102 0.000 0.879 236 N CB -0.056 38.353 38.487 -0.130 0.000 0.983 236 N HN 0.535 nan 8.380 nan 0.000 0.471 237 F N 1.423 121.427 119.950 0.090 0.000 2.563 237 F HA 0.036 4.564 4.527 0.002 0.000 0.363 237 F C 0.893 176.766 175.800 0.120 0.000 1.123 237 F CA 0.007 58.076 58.000 0.114 0.000 1.307 237 F CB 0.584 39.674 39.000 0.149 0.000 1.115 237 F HN -0.367 nan 8.300 nan 0.000 0.592 238 K N 4.669 125.247 120.400 0.297 0.000 2.827 238 K HA 0.267 4.588 4.320 0.002 0.000 0.186 238 K C -1.181 175.479 176.600 0.101 0.000 1.093 238 K CA -0.594 55.789 56.287 0.161 0.000 0.993 238 K CB 0.823 33.393 32.500 0.116 0.000 1.199 238 K HN 0.235 nan 8.250 nan 0.000 0.598 239 L N 0.000 121.282 121.223 0.098 0.000 2.949 239 L HA 0.000 4.341 4.340 0.002 0.000 0.249 239 L CA 0.000 54.857 54.840 0.028 0.000 0.813 239 L CB 0.000 42.062 42.059 0.004 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502