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 2jbm_1_K DATA FIRST_RESID 4 DATA SEQUENCE DAEGLALLLP PVTLAALVDS WLREDCPGLN YAALVSGAGP SQAALWAKSP DATA SEQUENCE GVLAGQPFFD AIFTQLNCQV SWFLPEGSKL VPVARVAEVR GPAHCLLLGE DATA SEQUENCE RVALNTLARC SGIASAAAAA VEAARGAGWT GHVAGTRKTT PGFRLVEKYG DATA SEQUENCE LLVGGAASHR YDLGGLVMVK DNHVVAAGGV EKAVRAARQA ADFALKVEVE DATA SEQUENCE CSSLQEAVQA AEAGADLVLL DNFKPEELHP TATVLKAQFP SVAVEASGGI DATA SEQUENCE TLDNLPQFCG PHIDVISMGM LTQAAPALDF SLKLF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.272 176.300 -0.047 0.000 2.045 4 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 4 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 5 A N 3.250 126.036 122.820 -0.058 0.000 1.940 5 A HA -0.191 4.129 4.320 0.000 0.000 0.219 5 A C 1.619 179.170 177.584 -0.055 0.000 1.176 5 A CA 1.733 53.723 52.037 -0.078 0.000 0.631 5 A CB -0.453 18.497 19.000 -0.085 0.000 0.814 5 A HN 0.739 nan 8.150 nan 0.000 0.446 6 E N -0.947 119.227 120.200 -0.043 0.000 2.204 6 E HA -0.085 4.265 4.350 0.000 0.000 0.194 6 E C 1.898 178.486 176.600 -0.020 0.000 0.989 6 E CA 0.659 57.037 56.400 -0.037 0.000 0.824 6 E CB -0.265 29.414 29.700 -0.035 0.000 0.756 6 E HN 0.628 nan 8.360 nan 0.000 0.477 7 G N 0.619 109.409 108.800 -0.016 0.000 2.712 7 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 7 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 7 G C 1.395 176.303 174.900 0.012 0.000 1.142 7 G CA -0.142 44.954 45.100 -0.007 0.000 0.789 7 G HN 0.054 nan 8.290 nan 0.000 0.535 8 L N 1.042 122.285 121.223 0.032 0.000 2.201 8 L HA 0.009 4.349 4.340 0.000 0.000 0.212 8 L C 3.111 180.106 176.870 0.209 0.000 1.105 8 L CA 1.494 56.392 54.840 0.095 0.000 0.775 8 L CB -1.306 40.767 42.059 0.024 0.000 0.913 8 L HN 0.328 nan 8.230 nan 0.000 0.440 9 A N 0.175 123.086 122.820 0.152 0.000 2.024 9 A HA -0.171 4.149 4.320 0.000 0.000 0.220 9 A C 2.282 179.830 177.584 -0.060 0.000 1.164 9 A CA 1.091 53.127 52.037 -0.002 0.000 0.643 9 A CB -0.567 18.388 19.000 -0.075 0.000 0.806 9 A HN 0.422 nan 8.150 nan 0.000 0.451 10 L N -0.793 120.417 121.223 -0.021 0.000 2.353 10 L HA -0.142 4.198 4.340 0.000 0.000 0.220 10 L C 2.077 178.925 176.870 -0.036 0.000 1.133 10 L CA 0.613 55.432 54.840 -0.035 0.000 0.798 10 L CB -0.580 41.467 42.059 -0.021 0.000 0.922 10 L HN 0.395 nan 8.230 nan 0.000 0.445 11 L N -0.195 121.022 121.223 -0.011 0.000 2.465 11 L HA -0.056 4.284 4.340 0.000 0.000 0.224 11 L C 0.674 177.516 176.870 -0.048 0.000 1.145 11 L CA 0.460 55.295 54.840 -0.008 0.000 0.834 11 L CB -0.067 42.027 42.059 0.058 0.000 0.944 11 L HN 0.231 nan 8.230 nan 0.000 0.451 12 L N 1.028 122.190 121.223 -0.103 0.000 2.277 12 L HA 0.357 4.697 4.340 0.000 0.000 0.284 12 L C -2.198 174.586 176.870 -0.143 0.000 1.028 12 L CA -1.971 52.773 54.840 -0.160 0.000 0.835 12 L CB 0.633 42.482 42.059 -0.349 0.000 1.215 12 L HN -0.200 nan 8.230 nan 0.000 0.425 13 P HA 0.102 nan 4.420 nan 0.000 0.268 13 P C -1.896 175.342 177.300 -0.103 0.000 1.204 13 P CA -1.105 61.942 63.100 -0.088 0.000 0.768 13 P CB 0.282 31.942 31.700 -0.067 0.000 0.842 14 P HA -0.111 nan 4.420 nan 0.000 0.219 14 P C 1.193 178.440 177.300 -0.088 0.000 1.150 14 P CA 1.008 64.050 63.100 -0.097 0.000 0.814 14 P CB 0.059 31.715 31.700 -0.075 0.000 0.787 15 V N 0.451 120.321 119.914 -0.073 0.000 2.358 15 V HA -0.175 3.945 4.120 0.000 0.000 0.246 15 V C 2.587 178.636 176.094 -0.076 0.000 1.047 15 V CA 2.467 64.727 62.300 -0.067 0.000 1.035 15 V CB -1.933 29.858 31.823 -0.052 0.000 0.658 15 V HN 0.176 nan 8.190 nan 0.000 0.452 16 T N 0.609 115.119 114.554 -0.072 0.000 2.708 16 T HA -0.139 4.211 4.350 0.000 0.000 0.266 16 T C 1.920 176.562 174.700 -0.096 0.000 1.037 16 T CA 1.490 63.549 62.100 -0.068 0.000 1.146 16 T CB -0.292 68.549 68.868 -0.045 0.000 0.865 16 T HN 0.271 nan 8.240 nan 0.000 0.435 17 L N 0.709 121.865 121.223 -0.112 0.000 2.017 17 L HA -0.111 4.229 4.340 0.000 0.000 0.208 17 L C 3.138 179.901 176.870 -0.179 0.000 1.073 17 L CA 1.363 56.119 54.840 -0.140 0.000 0.745 17 L CB -0.836 41.116 42.059 -0.179 0.000 0.894 17 L HN 0.277 nan 8.230 nan 0.000 0.432 18 A N 0.133 122.868 122.820 -0.142 0.000 1.883 18 A HA -0.223 4.097 4.320 0.000 0.000 0.217 18 A C 2.522 180.006 177.584 -0.167 0.000 1.186 18 A CA 1.969 53.925 52.037 -0.135 0.000 0.624 18 A CB -0.726 18.217 19.000 -0.095 0.000 0.822 18 A HN 0.432 nan 8.150 nan 0.000 0.444 19 A N -0.917 121.810 122.820 -0.155 0.000 1.902 19 A HA -0.005 4.315 4.320 0.000 0.000 0.217 19 A C 2.123 179.555 177.584 -0.253 0.000 1.181 19 A CA 1.740 53.683 52.037 -0.156 0.000 0.623 19 A CB -0.579 18.357 19.000 -0.107 0.000 0.818 19 A HN 0.519 nan 8.150 nan 0.000 0.443 20 L N -0.234 120.776 121.223 -0.355 0.000 1.994 20 L HA -0.098 4.242 4.340 0.000 0.000 0.208 20 L C 2.522 178.699 176.870 -1.156 0.000 1.071 20 L CA 1.748 56.190 54.840 -0.663 0.000 0.745 20 L CB -0.673 41.020 42.059 -0.610 0.000 0.892 20 L HN 0.172 nan 8.230 nan 0.000 0.431 21 V N -0.076 119.316 119.914 -0.871 0.000 2.332 21 V HA -0.328 3.792 4.120 0.000 0.000 0.248 21 V C 2.251 178.177 176.094 -0.281 0.000 1.055 21 V CA 2.006 63.960 62.300 -0.577 0.000 1.038 21 V CB -0.704 30.967 31.823 -0.253 0.000 0.651 21 V HN 0.459 nan 8.190 nan 0.000 0.450 22 D N 0.202 120.462 120.400 -0.233 0.000 2.123 22 D HA -0.137 4.503 4.640 0.000 0.000 0.196 22 D C 2.425 178.674 176.300 -0.085 0.000 0.992 22 D CA 1.787 55.713 54.000 -0.123 0.000 0.833 22 D CB -0.350 40.387 40.800 -0.105 0.000 0.954 22 D HN 0.615 nan 8.370 nan 0.000 0.455 23 S N -0.393 115.223 115.700 -0.140 0.000 2.402 23 S HA -0.141 4.329 4.470 0.000 0.000 0.229 23 S C 1.931 176.605 174.600 0.123 0.000 1.021 23 S CA 0.477 58.657 58.200 -0.033 0.000 0.974 23 S CB -0.610 62.562 63.200 -0.047 0.000 0.800 23 S HN 0.260 nan 8.310 nan 0.000 0.484 24 W N 1.731 123.031 121.300 -0.001 0.000 2.381 24 W HA 0.277 4.937 4.660 -0.000 0.000 0.301 24 W C 2.203 178.700 176.519 -0.037 0.000 1.205 24 W CA -0.296 57.040 57.345 -0.015 0.000 1.285 24 W CB -1.301 28.156 29.460 -0.005 0.000 1.133 24 W HN 0.328 nan 8.180 nan 0.000 0.521 25 L N -0.099 121.228 121.223 0.174 0.000 2.093 25 L HA -0.136 4.204 4.340 0.000 0.000 0.208 25 L C 2.749 179.645 176.870 0.044 0.000 1.085 25 L CA 1.315 56.195 54.840 0.066 0.000 0.755 25 L CB -0.786 41.277 42.059 0.007 0.000 0.904 25 L HN -0.089 nan 8.230 nan 0.000 0.435 26 R N 0.441 120.967 120.500 0.044 0.000 2.081 26 R HA -0.224 4.116 4.340 0.000 0.000 0.235 26 R C 2.229 178.554 176.300 0.042 0.000 1.131 26 R CA 1.771 57.889 56.100 0.031 0.000 0.960 26 R CB -0.129 30.184 30.300 0.022 0.000 0.856 26 R HN 0.386 nan 8.270 nan 0.000 0.436 27 E N 0.024 120.264 120.200 0.068 0.000 2.085 27 E HA -0.236 4.114 4.350 0.000 0.000 0.194 27 E C 1.163 177.785 176.600 0.036 0.000 0.994 27 E CA 1.805 58.239 56.400 0.057 0.000 0.801 27 E CB -0.081 29.666 29.700 0.078 0.000 0.743 27 E HN 0.263 nan 8.360 nan 0.000 0.453 28 D N -1.015 119.408 120.400 0.037 0.000 2.289 28 D HA -0.030 4.610 4.640 0.000 0.000 0.207 28 D C -0.575 175.740 176.300 0.024 0.000 0.966 28 D CA 0.300 54.312 54.000 0.021 0.000 0.868 28 D CB 0.365 41.172 40.800 0.011 0.000 0.943 28 D HN 0.075 nan 8.370 nan 0.000 0.514 29 C N 1.415 120.728 119.300 0.023 0.000 3.362 29 C HA 0.380 4.840 4.460 0.000 0.000 0.276 29 C C -1.752 173.244 174.990 0.010 0.000 1.102 29 C CA -1.150 57.878 59.018 0.017 0.000 1.361 29 C CB 0.470 28.214 27.740 0.006 0.000 1.822 29 C HN 0.127 nan 8.230 nan 0.000 0.538 30 P HA 0.158 nan 4.420 nan 0.000 0.225 30 P C 0.870 178.171 177.300 0.001 0.000 1.156 30 P CA 1.322 64.430 63.100 0.013 0.000 0.787 30 P CB 0.569 32.282 31.700 0.022 0.000 0.802 31 G N -0.283 108.511 108.800 -0.009 0.000 3.359 31 G HA2 0.457 4.417 3.960 0.000 0.000 0.187 31 G HA3 0.457 4.417 3.960 0.000 0.000 0.187 31 G C -0.787 174.047 174.900 -0.110 0.000 1.294 31 G CA -0.529 44.548 45.100 -0.038 0.000 0.769 31 G HN 0.037 nan 8.290 nan 0.000 0.733 32 L N 1.488 122.575 121.223 -0.227 0.000 2.380 32 L HA 0.264 4.604 4.340 0.000 0.000 0.273 32 L C -0.070 176.498 176.870 -0.503 0.000 1.138 32 L CA -0.494 54.078 54.840 -0.446 0.000 0.832 32 L CB 0.870 42.470 42.059 -0.765 0.000 1.124 32 L HN 0.379 nan 8.230 nan 0.000 0.454 33 N N 1.743 120.253 118.700 -0.316 0.000 3.083 33 N HA 0.098 4.838 4.740 0.000 0.000 0.260 33 N C 0.619 176.053 175.510 -0.127 0.000 1.163 33 N CA -0.139 52.820 53.050 -0.151 0.000 1.060 33 N CB 0.054 38.521 38.487 -0.034 0.000 1.345 33 N HN 0.372 nan 8.380 nan 0.000 0.515 34 Y N 1.122 121.436 120.300 0.022 0.000 2.139 34 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 34 Y C 2.271 178.183 175.900 0.021 0.000 1.179 34 Y CA 1.619 59.729 58.100 0.017 0.000 1.161 34 Y CB -0.430 38.038 38.460 0.013 0.000 0.970 34 Y HN 0.553 nan 8.280 nan 0.000 0.511 35 A N 0.224 123.153 122.820 0.181 0.000 2.125 35 A HA -0.056 4.264 4.320 0.000 0.000 0.219 35 A C 2.398 180.037 177.584 0.093 0.000 1.156 35 A CA 1.267 53.376 52.037 0.119 0.000 0.671 35 A CB -1.072 17.990 19.000 0.104 0.000 0.794 35 A HN 0.450 nan 8.150 nan 0.000 0.459 36 A N 0.043 122.913 122.820 0.085 0.000 1.978 36 A HA -0.083 4.237 4.320 0.000 0.000 0.220 36 A C 2.015 179.613 177.584 0.023 0.000 1.170 36 A CA 1.465 53.551 52.037 0.082 0.000 0.636 36 A CB -0.527 18.519 19.000 0.077 0.000 0.810 36 A HN 0.508 nan 8.150 nan 0.000 0.448 37 L N -0.527 120.710 121.223 0.023 0.000 2.291 37 L HA -0.108 4.232 4.340 0.000 0.000 0.214 37 L C 2.282 179.164 176.870 0.021 0.000 1.120 37 L CA 0.534 55.380 54.840 0.009 0.000 0.799 37 L CB -0.439 41.637 42.059 0.029 0.000 0.925 37 L HN 0.256 nan 8.230 nan 0.000 0.446 38 V N -0.552 119.386 119.914 0.040 0.000 2.346 38 V HA -0.190 3.930 4.120 0.000 0.000 0.244 38 V C 2.565 178.680 176.094 0.034 0.000 1.037 38 V CA 1.948 64.272 62.300 0.038 0.000 1.029 38 V CB -0.308 31.544 31.823 0.048 0.000 0.663 38 V HN 0.584 nan 8.190 nan 0.000 0.454 39 S N -0.520 115.207 115.700 0.045 0.000 2.439 39 S HA 0.327 4.797 4.470 0.000 0.000 0.224 39 S C 1.347 175.967 174.600 0.034 0.000 1.029 39 S CA 0.630 58.858 58.200 0.047 0.000 0.946 39 S CB 0.028 63.271 63.200 0.073 0.000 0.797 39 S HN 1.239 nan 8.310 nan 0.000 0.504 40 G N 1.113 109.920 108.800 0.011 0.000 2.750 40 G HA2 0.118 4.078 3.960 0.000 0.000 0.228 40 G HA3 0.118 4.078 3.960 0.000 0.000 0.228 40 G C 0.388 175.287 174.900 -0.002 0.000 1.367 40 G CA -0.182 44.898 45.100 -0.032 0.000 0.871 40 G HN 1.388 nan 8.290 nan 0.000 0.560 41 A N -0.011 122.792 122.820 -0.028 0.000 2.430 41 A HA 0.706 5.026 4.320 0.000 0.000 0.243 41 A C 1.550 179.186 177.584 0.086 0.000 1.254 41 A CA 1.394 53.481 52.037 0.084 0.000 0.914 41 A CB -0.269 18.702 19.000 -0.048 0.000 0.998 41 A HN 2.406 nan 8.150 nan 0.000 0.515 42 G N 1.290 110.114 108.800 0.041 0.000 2.321 42 G HA2 0.373 4.333 3.960 0.000 0.000 0.237 42 G HA3 0.373 4.333 3.960 0.000 0.000 0.237 42 G C -2.706 172.201 174.900 0.012 0.000 1.282 42 G CA -0.499 44.612 45.100 0.018 0.000 0.886 42 G HN 0.174 nan 8.290 nan 0.000 0.528 43 P HA 0.160 nan 4.420 nan 0.000 0.264 43 P C -0.255 177.010 177.300 -0.059 0.000 1.193 43 P CA 0.329 63.413 63.100 -0.027 0.000 0.763 43 P CB 0.991 32.676 31.700 -0.025 0.000 0.810 44 S N 2.202 117.845 115.700 -0.094 0.000 2.661 44 S HA 0.632 5.102 4.470 0.000 0.000 0.285 44 S C -1.005 173.447 174.600 -0.247 0.000 1.138 44 S CA -0.760 57.344 58.200 -0.159 0.000 0.855 44 S CB 1.684 64.808 63.200 -0.126 0.000 1.136 44 S HN 0.305 nan 8.310 nan 0.000 0.484 45 Q N 0.144 119.686 119.800 -0.431 0.000 2.389 45 Q HA 0.824 5.164 4.340 0.000 0.000 0.277 45 Q C -1.285 174.272 176.000 -0.739 0.000 1.082 45 Q CA -0.597 54.844 55.803 -0.602 0.000 0.810 45 Q CB 2.234 30.440 28.738 -0.886 0.000 1.374 45 Q HN 0.831 nan 8.270 nan 0.000 0.422 46 A N 0.801 123.411 122.820 -0.349 0.000 2.449 46 A HA 0.907 5.227 4.320 0.000 0.000 0.302 46 A C -1.309 176.415 177.584 0.234 0.000 1.048 46 A CA -0.593 51.429 52.037 -0.025 0.000 0.708 46 A CB 1.433 20.410 19.000 -0.038 0.000 1.274 46 A HN 0.723 nan 8.150 nan 0.000 0.410 47 A N 1.203 124.264 122.820 0.402 0.000 2.301 47 A HA 0.631 4.951 4.320 0.000 0.000 0.312 47 A C -0.574 176.945 177.584 -0.108 0.000 1.182 47 A CA -0.400 51.672 52.037 0.057 0.000 0.826 47 A CB 0.452 19.367 19.000 -0.141 0.000 1.134 47 A HN 1.559 nan 8.150 nan 0.000 0.501 48 L N 2.619 123.679 121.223 -0.270 0.000 2.265 48 L HA 0.641 4.981 4.340 0.000 0.000 0.288 48 L C -1.318 175.434 176.870 -0.196 0.000 1.058 48 L CA -0.135 54.623 54.840 -0.138 0.000 0.809 48 L CB 0.174 42.088 42.059 -0.241 0.000 1.179 48 L HN 0.670 nan 8.230 nan 0.000 0.429 49 W N 4.701 126.129 121.300 0.214 0.000 2.529 49 W HA 0.729 5.389 4.660 -0.000 0.000 0.321 49 W C -0.201 176.485 176.519 0.278 0.000 1.047 49 W CA -0.817 56.650 57.345 0.204 0.000 1.216 49 W CB 1.781 31.323 29.460 0.138 0.000 1.357 49 W HN 0.701 nan 8.180 nan 0.000 0.489 50 A N 3.277 126.360 122.820 0.438 0.000 2.260 50 A HA 0.444 4.764 4.320 0.000 0.000 0.308 50 A C 0.388 178.006 177.584 0.056 0.000 1.254 50 A CA -0.562 51.559 52.037 0.139 0.000 0.874 50 A CB 0.602 19.699 19.000 0.162 0.000 1.153 50 A HN 0.847 nan 8.150 nan 0.000 0.527 51 K N 1.008 121.353 120.400 -0.092 0.000 2.358 51 K HA 0.212 4.532 4.320 0.000 0.000 0.200 51 K C -0.164 176.383 176.600 -0.088 0.000 1.030 51 K CA 0.306 56.566 56.287 -0.045 0.000 1.097 51 K CB 0.681 33.167 32.500 -0.023 0.000 0.862 51 K HN 0.554 nan 8.250 nan 0.000 0.534 52 S N 1.698 117.301 115.700 -0.162 0.000 2.542 52 S HA 0.443 4.913 4.470 0.000 0.000 0.293 52 S C -2.676 171.870 174.600 -0.091 0.000 1.089 52 S CA -1.380 56.744 58.200 -0.127 0.000 0.961 52 S CB 1.960 65.058 63.200 -0.171 0.000 1.062 52 S HN -0.022 nan 8.310 nan 0.000 0.483 53 P HA 0.625 nan 4.420 nan 0.000 0.276 53 P C 0.293 177.585 177.300 -0.014 0.000 1.244 53 P CA 0.078 63.167 63.100 -0.017 0.000 0.801 53 P CB 0.937 32.634 31.700 -0.005 0.000 1.006 54 G N -0.594 108.211 108.800 0.009 0.000 2.288 54 G HA2 0.180 4.140 3.960 0.000 0.000 0.227 54 G HA3 0.180 4.140 3.960 0.000 0.000 0.227 54 G C -1.827 173.098 174.900 0.042 0.000 1.339 54 G CA -0.466 44.648 45.100 0.023 0.000 1.057 54 G HN 0.466 nan 8.290 nan 0.000 0.470 55 V N 0.788 120.737 119.914 0.057 0.000 2.540 55 V HA 0.634 4.754 4.120 0.000 0.000 0.302 55 V C -0.170 175.987 176.094 0.105 0.000 1.035 55 V CA -0.666 61.670 62.300 0.060 0.000 0.873 55 V CB 1.519 33.361 31.823 0.032 0.000 0.992 55 V HN 0.916 nan 8.190 nan 0.000 0.428 56 L N 4.987 126.274 121.223 0.106 0.000 2.361 56 L HA 0.733 5.073 4.340 0.000 0.000 0.278 56 L C 0.201 177.101 176.870 0.050 0.000 1.113 56 L CA 0.556 55.474 54.840 0.132 0.000 0.849 56 L CB 0.392 42.508 42.059 0.094 0.000 1.155 56 L HN 0.862 nan 8.230 nan 0.000 0.452 57 A N 3.334 126.204 122.820 0.084 0.000 2.520 57 A HA 0.721 5.041 4.320 0.000 0.000 0.298 57 A C 0.347 178.040 177.584 0.182 0.000 1.051 57 A CA 0.096 52.189 52.037 0.094 0.000 0.690 57 A CB 1.458 20.501 19.000 0.072 0.000 1.281 57 A HN 1.553 nan 8.150 nan 0.000 0.402 58 G N 0.401 109.399 108.800 0.330 0.000 2.183 58 G HA2 -0.190 3.770 3.960 0.000 0.000 0.168 58 G HA3 -0.190 3.770 3.960 0.000 0.000 0.168 58 G C 0.709 175.754 174.900 0.241 0.000 1.008 58 G CA 0.525 45.876 45.100 0.419 0.000 0.677 58 G HN 0.746 nan 8.290 nan 0.000 0.498 59 Q N 0.152 119.894 119.800 -0.096 0.000 2.133 59 Q HA -0.157 4.183 4.340 0.000 0.000 0.208 59 Q C -0.340 175.657 176.000 -0.005 0.000 0.991 59 Q CA 2.255 57.850 55.803 -0.345 0.000 0.867 59 Q CB -0.550 27.555 28.738 -1.055 0.000 0.911 59 Q HN 0.526 nan 8.270 nan 0.000 0.417 60 P HA -0.145 nan 4.420 nan 0.000 0.218 60 P C 0.637 177.797 177.300 -0.234 0.000 1.149 60 P CA 1.234 64.164 63.100 -0.284 0.000 0.817 60 P CB -0.113 31.209 31.700 -0.631 0.000 0.785 61 F N -2.146 117.829 119.950 0.041 0.000 2.128 61 F HA -0.024 4.503 4.527 -0.000 0.000 0.295 61 F C 2.308 178.264 175.800 0.259 0.000 1.100 61 F CA 0.805 58.896 58.000 0.152 0.000 1.260 61 F CB -1.246 37.890 39.000 0.226 0.000 1.009 61 F HN -0.187 nan 8.300 nan 0.000 0.476 62 F N 1.581 121.753 119.950 0.370 0.000 2.091 62 F HA -0.279 4.248 4.527 0.000 0.000 0.299 62 F C 2.127 178.150 175.800 0.372 0.000 1.103 62 F CA 1.844 60.064 58.000 0.367 0.000 1.228 62 F CB -0.391 38.901 39.000 0.488 0.000 0.984 62 F HN -0.111 nan 8.300 nan 0.000 0.477 63 D N 0.367 121.142 120.400 0.625 0.000 2.104 63 D HA -0.188 4.452 4.640 0.000 0.000 0.194 63 D C 2.348 178.777 176.300 0.214 0.000 0.994 63 D CA 1.533 55.791 54.000 0.431 0.000 0.830 63 D CB -0.767 40.242 40.800 0.347 0.000 0.959 63 D HN 0.385 nan 8.370 nan 0.000 0.452 64 A N 0.450 123.346 122.820 0.126 0.000 1.933 64 A HA -0.145 4.175 4.320 0.000 0.000 0.218 64 A C 2.372 179.959 177.584 0.005 0.000 1.175 64 A CA 0.931 52.988 52.037 0.034 0.000 0.628 64 A CB -0.720 18.268 19.000 -0.020 0.000 0.814 64 A HN 0.200 nan 8.150 nan 0.000 0.444 65 I N -1.841 118.722 120.570 -0.012 0.000 2.127 65 I HA -0.272 3.898 4.170 0.000 0.000 0.241 65 I C 2.268 178.231 176.117 -0.257 0.000 1.075 65 I CA 1.655 62.851 61.300 -0.173 0.000 1.334 65 I CB -0.365 37.442 38.000 -0.323 0.000 1.040 65 I HN 0.354 nan 8.210 nan 0.000 0.405 66 F N 0.193 120.081 119.950 -0.103 0.000 2.325 66 F HA -0.162 4.365 4.527 0.000 0.000 0.299 66 F C 2.630 178.389 175.800 -0.068 0.000 1.090 66 F CA 1.156 59.087 58.000 -0.116 0.000 1.392 66 F CB -0.579 38.326 39.000 -0.158 0.000 1.053 66 F HN -0.019 nan 8.300 nan 0.000 0.521 67 T N -0.702 113.924 114.554 0.121 0.000 2.746 67 T HA -0.200 4.150 4.350 0.000 0.000 0.267 67 T C 1.922 176.632 174.700 0.017 0.000 1.039 67 T CA 1.139 63.275 62.100 0.059 0.000 1.142 67 T CB -0.226 68.667 68.868 0.043 0.000 0.866 67 T HN 0.137 nan 8.240 nan 0.000 0.444 68 Q N 0.526 120.318 119.800 -0.012 0.000 2.291 68 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 68 Q C 1.721 177.701 176.000 -0.033 0.000 0.976 68 Q CA 0.874 56.657 55.803 -0.034 0.000 0.875 68 Q CB -0.311 28.392 28.738 -0.060 0.000 0.927 68 Q HN 0.509 nan 8.270 nan 0.000 0.450 69 L N 0.542 121.752 121.223 -0.021 0.000 2.818 69 L HA 0.155 4.495 4.340 0.000 0.000 0.243 69 L C -0.234 176.632 176.870 -0.007 0.000 1.185 69 L CA -0.289 54.536 54.840 -0.025 0.000 0.988 69 L CB 0.030 42.070 42.059 -0.032 0.000 1.292 69 L HN 0.104 nan 8.230 nan 0.000 0.519 70 N N -0.410 118.294 118.700 0.007 0.000 2.735 70 N HA -0.170 4.570 4.740 0.000 0.000 0.248 70 N C -0.444 175.069 175.510 0.004 0.000 1.083 70 N CA 0.652 53.704 53.050 0.003 0.000 0.703 70 N CB -1.812 36.670 38.487 -0.008 0.000 1.005 70 N HN 0.306 nan 8.380 nan 0.000 0.550 71 C N 0.262 119.585 119.300 0.038 0.000 2.562 71 C HA 0.566 5.026 4.460 0.000 0.000 0.332 71 C C 0.538 175.523 174.990 -0.008 0.000 1.201 71 C CA -0.719 58.298 59.018 -0.002 0.000 1.803 71 C CB 2.040 29.786 27.740 0.009 0.000 2.328 71 C HN 0.264 nan 8.230 nan 0.000 0.500 72 Q N 0.624 120.377 119.800 -0.079 0.000 2.345 72 Q HA 0.766 5.106 4.340 0.000 0.000 0.268 72 Q C -1.095 174.815 176.000 -0.150 0.000 1.054 72 Q CA -0.417 55.346 55.803 -0.067 0.000 0.835 72 Q CB 1.722 30.429 28.738 -0.052 0.000 1.339 72 Q HN 0.536 nan 8.270 nan 0.000 0.447 73 V N 1.084 120.926 119.914 -0.121 0.000 2.540 73 V HA 0.603 4.723 4.120 0.000 0.000 0.302 73 V C -0.709 175.198 176.094 -0.312 0.000 1.035 73 V CA -0.768 61.362 62.300 -0.283 0.000 0.873 73 V CB 2.043 33.730 31.823 -0.227 0.000 0.992 73 V HN 0.745 nan 8.190 nan 0.000 0.428 74 S N 3.642 119.063 115.700 -0.465 0.000 2.474 74 S HA 0.510 4.980 4.470 0.000 0.000 0.321 74 S C -0.991 173.141 174.600 -0.781 0.000 1.080 74 S CA -0.542 57.426 58.200 -0.387 0.000 1.106 74 S CB 0.575 63.666 63.200 -0.182 0.000 0.984 74 S HN 0.628 nan 8.310 nan 0.000 0.464 75 W N 2.625 123.715 121.300 -0.351 0.000 2.365 75 W HA 0.429 5.089 4.660 -0.000 0.000 0.316 75 W C 0.197 176.564 176.519 -0.253 0.000 1.164 75 W CA -0.793 56.309 57.345 -0.404 0.000 1.204 75 W CB 0.291 29.630 29.460 -0.201 0.000 1.213 75 W HN 0.648 nan 8.180 nan 0.000 0.539 76 F N 1.598 121.642 119.950 0.156 0.000 2.721 76 F HA 0.356 4.883 4.527 0.000 0.000 0.301 76 F C 0.307 176.162 175.800 0.091 0.000 1.096 76 F CA -0.423 57.620 58.000 0.072 0.000 1.308 76 F CB -0.481 38.513 39.000 -0.010 0.000 1.086 76 F HN -0.056 nan 8.300 nan 0.000 0.587 77 L N 1.785 123.170 121.223 0.271 0.000 2.408 77 L HA 0.471 4.811 4.340 0.000 0.000 0.268 77 L C -2.424 174.498 176.870 0.088 0.000 0.986 77 L CA -2.133 52.807 54.840 0.166 0.000 0.820 77 L CB 2.506 44.656 42.059 0.152 0.000 1.303 77 L HN -0.304 nan 8.230 nan 0.000 0.411 78 P HA 0.053 nan 4.420 nan 0.000 0.272 78 P C -0.701 176.537 177.300 -0.104 0.000 1.230 78 P CA -0.414 62.661 63.100 -0.042 0.000 0.788 78 P CB 0.724 32.414 31.700 -0.017 0.000 0.949 79 E N 0.649 120.744 120.200 -0.175 0.000 2.452 79 E HA 0.247 4.597 4.350 0.000 0.000 0.261 79 E C 1.297 177.843 176.600 -0.090 0.000 0.987 79 E CA 1.613 57.912 56.400 -0.169 0.000 0.926 79 E CB -0.795 28.815 29.700 -0.150 0.000 0.934 79 E HN 0.771 nan 8.360 nan 0.000 0.452 80 G N 2.972 111.729 108.800 -0.071 0.000 2.176 80 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 80 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 80 G C 0.238 175.129 174.900 -0.016 0.000 0.979 80 G CA 0.213 45.285 45.100 -0.047 0.000 0.641 80 G HN 0.586 nan 8.290 nan 0.000 0.530 81 S N 1.173 116.871 115.700 -0.003 0.000 2.572 81 S HA 0.437 4.907 4.470 0.000 0.000 0.279 81 S C 0.667 175.290 174.600 0.039 0.000 1.341 81 S CA -0.253 57.961 58.200 0.023 0.000 1.043 81 S CB 1.024 64.249 63.200 0.041 0.000 0.887 81 S HN 0.309 nan 8.310 nan 0.000 0.516 82 K N 2.341 122.763 120.400 0.037 0.000 2.368 82 K HA 0.222 4.542 4.320 0.000 0.000 0.282 82 K C -0.433 176.202 176.600 0.057 0.000 1.035 82 K CA 0.114 56.426 56.287 0.041 0.000 0.973 82 K CB 0.195 32.714 32.500 0.031 0.000 0.957 82 K HN 0.504 nan 8.250 nan 0.000 0.474 83 L N 3.233 124.492 121.223 0.061 0.000 2.264 83 L HA 0.279 4.619 4.340 0.000 0.000 0.289 83 L C -0.183 176.715 176.870 0.047 0.000 1.044 83 L CA -0.914 53.967 54.840 0.069 0.000 0.807 83 L CB 1.192 43.294 42.059 0.071 0.000 1.192 83 L HN 0.105 nan 8.230 nan 0.000 0.425 84 V N 5.163 125.111 119.914 0.058 0.000 2.304 84 V HA 0.300 4.420 4.120 0.000 0.000 0.278 84 V C -1.838 174.292 176.094 0.061 0.000 1.018 84 V CA -1.502 60.827 62.300 0.048 0.000 0.814 84 V CB 1.130 32.981 31.823 0.046 0.000 1.021 84 V HN 0.615 nan 8.190 nan 0.000 0.440 85 P HA 0.193 nan 4.420 nan 0.000 0.272 85 P C -0.477 176.858 177.300 0.059 0.000 1.223 85 P CA -0.054 63.080 63.100 0.056 0.000 0.784 85 P CB 1.294 33.003 31.700 0.016 0.000 0.923 86 V N 1.755 121.717 119.914 0.079 0.000 2.406 86 V HA 0.471 4.591 4.120 0.000 0.000 0.272 86 V C 0.667 176.928 176.094 0.278 0.000 1.043 86 V CA -0.348 62.039 62.300 0.146 0.000 0.915 86 V CB 0.442 32.304 31.823 0.066 0.000 0.988 86 V HN 0.769 nan 8.190 nan 0.000 0.466 87 A N 5.275 128.289 122.820 0.324 0.000 2.342 87 A HA 0.679 4.999 4.320 0.000 0.000 0.323 87 A C 0.018 177.761 177.584 0.265 0.000 1.125 87 A CA -0.846 51.362 52.037 0.284 0.000 0.785 87 A CB 0.774 19.884 19.000 0.184 0.000 1.221 87 A HN 0.814 nan 8.150 nan 0.000 0.463 88 R N 2.861 123.382 120.500 0.035 0.000 2.288 88 R HA 0.359 4.699 4.340 0.000 0.000 0.330 88 R C -0.229 176.076 176.300 0.008 0.000 1.069 88 R CA -0.092 55.782 56.100 -0.376 0.000 0.941 88 R CB 0.396 30.402 30.300 -0.489 0.000 0.998 88 R HN 0.512 nan 8.270 nan 0.000 0.452 89 V N 3.454 123.346 119.914 -0.036 0.000 3.085 89 V HA 0.300 4.420 4.120 0.000 0.000 0.245 89 V C 0.421 176.401 176.094 -0.190 0.000 1.114 89 V CA 1.264 63.602 62.300 0.063 0.000 1.108 89 V CB 0.574 32.496 31.823 0.165 0.000 0.798 89 V HN 0.879 nan 8.190 nan 0.000 0.471 90 A N -0.452 122.029 122.820 -0.565 0.000 2.599 90 A HA 0.728 5.048 4.320 0.000 0.000 0.290 90 A C -1.272 175.756 177.584 -0.926 0.000 1.101 90 A CA -0.472 50.856 52.037 -1.183 0.000 0.674 90 A CB 1.694 19.783 19.000 -1.519 0.000 1.277 90 A HN 0.140 nan 8.150 nan 0.000 0.419 91 E N 0.286 119.932 120.200 -0.924 0.000 2.248 91 E HA 0.642 4.992 4.350 0.000 0.000 0.267 91 E C -1.778 174.581 176.600 -0.403 0.000 0.877 91 E CA -0.575 55.603 56.400 -0.369 0.000 0.759 91 E CB 2.075 31.760 29.700 -0.025 0.000 1.182 91 E HN 0.509 nan 8.360 nan 0.000 0.418 92 V N 4.041 123.766 119.914 -0.314 0.000 2.555 92 V HA 0.593 4.713 4.120 0.000 0.000 0.302 92 V C -0.292 175.606 176.094 -0.327 0.000 1.038 92 V CA -0.765 61.282 62.300 -0.422 0.000 0.887 92 V CB 1.725 33.131 31.823 -0.695 0.000 0.991 92 V HN 0.683 nan 8.190 nan 0.000 0.434 93 R N 1.891 122.218 120.500 -0.287 0.000 2.686 93 R HA 0.857 5.197 4.340 0.000 0.000 0.283 93 R C -0.091 176.107 176.300 -0.170 0.000 0.978 93 R CA -0.452 55.526 56.100 -0.202 0.000 0.897 93 R CB 2.446 32.665 30.300 -0.134 0.000 1.192 93 R HN 1.075 nan 8.270 nan 0.000 0.457 94 G N 1.936 110.655 108.800 -0.134 0.000 2.315 94 G HA2 0.190 4.150 3.960 0.000 0.000 0.294 94 G HA3 0.190 4.150 3.960 0.000 0.000 0.294 94 G C -3.177 171.683 174.900 -0.067 0.000 1.300 94 G CA -0.996 44.050 45.100 -0.090 0.000 0.843 94 G HN 0.267 nan 8.290 nan 0.000 0.527 95 P HA 0.358 nan 4.420 nan 0.000 0.268 95 P C 0.989 178.295 177.300 0.009 0.000 1.205 95 P CA 0.719 63.834 63.100 0.025 0.000 0.771 95 P CB 1.165 32.923 31.700 0.096 0.000 0.858 96 A N 4.001 126.867 122.820 0.075 0.000 1.892 96 A HA -0.263 4.057 4.320 0.000 0.000 0.218 96 A C 1.987 179.622 177.584 0.085 0.000 1.188 96 A CA 2.024 54.095 52.037 0.056 0.000 0.631 96 A CB -1.799 17.237 19.000 0.060 0.000 0.822 96 A HN 0.791 nan 8.150 nan 0.000 0.447 97 H N -0.933 118.143 119.070 0.009 0.000 2.387 97 H HA -0.118 4.438 4.556 0.000 0.000 0.299 97 H C 2.128 177.475 175.328 0.031 0.000 1.090 97 H CA 1.704 57.763 56.048 0.018 0.000 1.332 97 H CB -1.318 28.450 29.762 0.009 0.000 1.386 97 H HN 0.429 nan 8.280 nan 0.000 0.516 98 C N 1.219 120.175 119.300 -0.573 0.000 2.446 98 C HA 0.007 4.467 4.460 0.000 0.000 0.277 98 C C 3.313 178.284 174.990 -0.031 0.000 1.275 98 C CA 0.442 59.254 59.018 -0.343 0.000 1.727 98 C CB -1.069 26.469 27.740 -0.337 0.000 2.010 98 C HN 0.457 nan 8.230 nan 0.000 0.486 99 L N 0.423 121.650 121.223 0.006 0.000 2.042 99 L HA -0.178 4.162 4.340 0.000 0.000 0.210 99 L C 2.479 179.455 176.870 0.177 0.000 1.076 99 L CA 1.554 56.465 54.840 0.118 0.000 0.749 99 L CB -0.591 41.452 42.059 -0.027 0.000 0.893 99 L HN 0.404 nan 8.230 nan 0.000 0.432 100 L N -1.027 120.247 121.223 0.086 0.000 2.240 100 L HA -0.159 4.181 4.340 0.000 0.000 0.211 100 L C 2.442 179.350 176.870 0.063 0.000 1.106 100 L CA 0.202 55.094 54.840 0.086 0.000 0.793 100 L CB -0.320 41.785 42.059 0.077 0.000 0.927 100 L HN 0.258 nan 8.230 nan 0.000 0.446 101 L N 0.414 121.656 121.223 0.032 0.000 2.093 101 L HA -0.012 4.328 4.340 0.000 0.000 0.208 101 L C 2.194 179.031 176.870 -0.056 0.000 1.085 101 L CA 1.969 56.805 54.840 -0.006 0.000 0.755 101 L CB -0.867 41.174 42.059 -0.030 0.000 0.904 101 L HN 0.088 nan 8.230 nan 0.000 0.435 102 G N -1.548 107.197 108.800 -0.091 0.000 2.603 102 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 102 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 102 G C 1.349 176.054 174.900 -0.325 0.000 1.140 102 G CA 0.470 45.336 45.100 -0.390 0.000 0.800 102 G HN 0.510 nan 8.290 nan 0.000 0.533 103 E N 0.577 120.781 120.200 0.007 0.000 2.035 103 E HA -0.311 4.039 4.350 0.000 0.000 0.204 103 E C 2.448 179.073 176.600 0.041 0.000 1.025 103 E CA 1.603 58.076 56.400 0.122 0.000 0.835 103 E CB -0.104 29.684 29.700 0.148 0.000 0.764 103 E HN 0.265 nan 8.360 nan 0.000 0.457 104 R N 0.166 120.675 120.500 0.016 0.000 2.073 104 R HA -0.107 4.233 4.340 0.000 0.000 0.234 104 R C 2.354 178.634 176.300 -0.033 0.000 1.134 104 R CA 1.654 57.761 56.100 0.012 0.000 0.952 104 R CB -0.780 29.524 30.300 0.007 0.000 0.850 104 R HN 0.185 nan 8.270 nan 0.000 0.433 105 V N 0.833 120.699 119.914 -0.079 0.000 2.287 105 V HA -0.257 3.863 4.120 0.000 0.000 0.248 105 V C 2.353 178.379 176.094 -0.112 0.000 1.053 105 V CA 2.064 64.301 62.300 -0.105 0.000 1.027 105 V CB -0.984 30.807 31.823 -0.054 0.000 0.646 105 V HN 0.565 nan 8.190 nan 0.000 0.447 106 A N -0.441 122.269 122.820 -0.184 0.000 1.898 106 A HA -0.127 4.193 4.320 0.000 0.000 0.216 106 A C 2.211 179.864 177.584 0.114 0.000 1.181 106 A CA 1.712 53.631 52.037 -0.197 0.000 0.620 106 A CB -0.486 18.083 19.000 -0.717 0.000 0.819 106 A HN 0.503 nan 8.150 nan 0.000 0.442 107 L N -0.366 120.942 121.223 0.142 0.000 2.056 107 L HA -0.187 4.153 4.340 0.000 0.000 0.207 107 L C 2.309 179.278 176.870 0.164 0.000 1.078 107 L CA 1.179 56.155 54.840 0.227 0.000 0.749 107 L CB -0.700 41.500 42.059 0.234 0.000 0.901 107 L HN 0.342 nan 8.230 nan 0.000 0.433 108 N N -0.395 118.338 118.700 0.056 0.000 2.104 108 N HA -0.150 4.590 4.740 0.000 0.000 0.190 108 N C 1.831 177.332 175.510 -0.016 0.000 1.024 108 N CA 1.907 54.946 53.050 -0.019 0.000 0.853 108 N CB -0.619 37.782 38.487 -0.143 0.000 1.008 108 N HN 0.281 nan 8.380 nan 0.000 0.424 109 T N 1.543 116.085 114.554 -0.020 0.000 2.668 109 T HA -0.074 4.276 4.350 0.000 0.000 0.262 109 T C 2.019 176.818 174.700 0.164 0.000 1.045 109 T CA 0.582 62.713 62.100 0.052 0.000 1.152 109 T CB -0.498 68.372 68.868 0.004 0.000 0.864 109 T HN 0.055 nan 8.240 nan 0.000 0.419 110 L N 1.294 122.637 121.223 0.200 0.000 2.042 110 L HA -0.023 4.317 4.340 0.000 0.000 0.210 110 L C 2.640 179.642 176.870 0.221 0.000 1.076 110 L CA 1.822 56.745 54.840 0.138 0.000 0.749 110 L CB -0.906 41.111 42.059 -0.070 0.000 0.893 110 L HN 0.262 nan 8.230 nan 0.000 0.432 111 A N -0.719 122.292 122.820 0.319 0.000 1.902 111 A HA -0.229 4.091 4.320 0.000 0.000 0.217 111 A C 2.434 180.182 177.584 0.273 0.000 1.181 111 A CA 1.939 54.238 52.037 0.437 0.000 0.623 111 A CB -0.479 18.721 19.000 0.333 0.000 0.818 111 A HN 0.476 nan 8.150 nan 0.000 0.443 112 R N -1.658 118.965 120.500 0.205 0.000 2.075 112 R HA -0.058 4.282 4.340 0.000 0.000 0.226 112 R C 2.360 178.774 176.300 0.190 0.000 1.114 112 R CA 1.196 57.409 56.100 0.187 0.000 0.972 112 R CB -0.790 29.644 30.300 0.224 0.000 0.869 112 R HN 0.628 nan 8.270 nan 0.000 0.437 113 C N 0.324 119.734 119.300 0.183 0.000 2.432 113 C HA -0.089 4.371 4.460 0.000 0.000 0.277 113 C C 2.656 177.740 174.990 0.156 0.000 1.249 113 C CA 1.359 60.460 59.018 0.139 0.000 1.725 113 C CB -0.736 27.095 27.740 0.151 0.000 2.028 113 C HN 0.462 nan 8.230 nan 0.000 0.477 114 S N 0.275 116.101 115.700 0.210 0.000 2.383 114 S HA -0.025 4.445 4.470 0.000 0.000 0.227 114 S C 1.981 176.676 174.600 0.158 0.000 1.026 114 S CA 1.365 59.698 58.200 0.221 0.000 0.981 114 S CB -0.709 62.736 63.200 0.408 0.000 0.818 114 S HN 0.830 nan 8.310 nan 0.000 0.472 115 G N 1.617 110.509 108.800 0.154 0.000 2.418 115 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 115 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 115 G C 1.336 176.280 174.900 0.074 0.000 1.158 115 G CA 0.629 45.788 45.100 0.098 0.000 0.771 115 G HN 0.481 nan 8.290 nan 0.000 0.545 116 I N 1.248 121.866 120.570 0.080 0.000 2.202 116 I HA -0.111 4.059 4.170 0.000 0.000 0.242 116 I C 3.287 179.428 176.117 0.040 0.000 1.091 116 I CA 0.888 62.222 61.300 0.057 0.000 1.368 116 I CB -0.197 37.839 38.000 0.059 0.000 1.058 116 I HN 0.231 nan 8.210 nan 0.000 0.410 117 A N 0.204 123.049 122.820 0.042 0.000 1.940 117 A HA -0.219 4.101 4.320 0.000 0.000 0.219 117 A C 2.476 180.073 177.584 0.022 0.000 1.176 117 A CA 2.341 54.388 52.037 0.017 0.000 0.631 117 A CB -0.754 18.254 19.000 0.013 0.000 0.814 117 A HN 0.411 nan 8.150 nan 0.000 0.446 118 S N -0.092 115.632 115.700 0.039 0.000 2.356 118 S HA -0.030 4.440 4.470 0.000 0.000 0.223 118 S C 2.325 176.940 174.600 0.025 0.000 1.032 118 S CA 1.205 59.425 58.200 0.033 0.000 1.005 118 S CB -0.516 62.707 63.200 0.038 0.000 0.867 118 S HN 0.817 nan 8.310 nan 0.000 0.449 119 A N 1.720 124.555 122.820 0.026 0.000 1.902 119 A HA 0.129 4.449 4.320 0.000 0.000 0.217 119 A C 2.379 179.975 177.584 0.019 0.000 1.181 119 A CA 1.694 53.744 52.037 0.021 0.000 0.623 119 A CB -1.165 17.848 19.000 0.022 0.000 0.818 119 A HN 0.509 nan 8.150 nan 0.000 0.443 120 A N -0.035 122.795 122.820 0.017 0.000 1.883 120 A HA 0.105 4.425 4.320 0.000 0.000 0.217 120 A C 2.521 180.114 177.584 0.016 0.000 1.186 120 A CA 2.303 54.349 52.037 0.014 0.000 0.624 120 A CB -1.088 17.915 19.000 0.005 0.000 0.822 120 A HN 1.107 nan 8.150 nan 0.000 0.444 121 A N -0.329 122.498 122.820 0.012 0.000 1.933 121 A HA 0.172 4.492 4.320 0.000 0.000 0.218 121 A C 2.482 180.079 177.584 0.021 0.000 1.175 121 A CA 2.064 54.108 52.037 0.013 0.000 0.628 121 A CB -0.935 18.071 19.000 0.009 0.000 0.814 121 A HN 1.063 nan 8.150 nan 0.000 0.444 122 A N -0.178 122.655 122.820 0.022 0.000 1.898 122 A HA 0.201 4.521 4.320 0.000 0.000 0.216 122 A C 2.491 180.093 177.584 0.030 0.000 1.181 122 A CA 1.955 54.006 52.037 0.024 0.000 0.620 122 A CB -0.944 18.068 19.000 0.020 0.000 0.819 122 A HN 0.994 nan 8.150 nan 0.000 0.442 123 A N -0.524 122.315 122.820 0.030 0.000 1.873 123 A HA 0.011 4.331 4.320 0.000 0.000 0.215 123 A C 2.217 179.841 177.584 0.066 0.000 1.186 123 A CA 1.723 53.783 52.037 0.038 0.000 0.616 123 A CB -0.979 18.039 19.000 0.030 0.000 0.823 123 A HN 0.379 nan 8.150 nan 0.000 0.442 124 V N 0.299 120.252 119.914 0.066 0.000 2.332 124 V HA -0.266 3.854 4.120 0.000 0.000 0.248 124 V C 2.649 178.792 176.094 0.082 0.000 1.055 124 V CA 2.522 64.872 62.300 0.084 0.000 1.038 124 V CB -0.727 31.125 31.823 0.047 0.000 0.651 124 V HN 0.756 nan 8.190 nan 0.000 0.450 125 E N 0.891 121.125 120.200 0.056 0.000 2.077 125 E HA -0.166 4.184 4.350 0.000 0.000 0.193 125 E C 2.096 178.731 176.600 0.059 0.000 0.989 125 E CA 1.733 58.163 56.400 0.050 0.000 0.800 125 E CB -0.508 29.212 29.700 0.035 0.000 0.746 125 E HN 0.501 nan 8.360 nan 0.000 0.452 126 A N 0.793 123.647 122.820 0.057 0.000 1.902 126 A HA 0.004 4.324 4.320 0.000 0.000 0.217 126 A C 2.451 180.081 177.584 0.076 0.000 1.181 126 A CA 2.031 54.100 52.037 0.054 0.000 0.623 126 A CB -1.009 18.015 19.000 0.040 0.000 0.818 126 A HN 0.396 nan 8.150 nan 0.000 0.443 127 A N -0.344 122.545 122.820 0.116 0.000 1.902 127 A HA -0.162 4.158 4.320 0.000 0.000 0.217 127 A C 2.268 179.989 177.584 0.229 0.000 1.181 127 A CA 1.717 53.878 52.037 0.207 0.000 0.623 127 A CB -0.490 18.738 19.000 0.379 0.000 0.818 127 A HN 0.542 nan 8.150 nan 0.000 0.443 128 R N -0.621 119.978 120.500 0.164 0.000 2.075 128 R HA -0.096 4.244 4.340 0.000 0.000 0.232 128 R C 2.249 178.604 176.300 0.092 0.000 1.126 128 R CA 1.410 57.582 56.100 0.121 0.000 0.963 128 R CB -0.670 29.677 30.300 0.078 0.000 0.858 128 R HN 0.465 nan 8.270 nan 0.000 0.435 129 G N -0.144 108.701 108.800 0.075 0.000 2.450 129 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 129 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 129 G C 1.290 176.223 174.900 0.056 0.000 1.130 129 G CA 0.734 45.866 45.100 0.054 0.000 0.760 129 G HN 0.467 nan 8.290 nan 0.000 0.557 130 A N -0.292 122.574 122.820 0.076 0.000 2.238 130 A HA 0.462 4.782 4.320 0.000 0.000 0.208 130 A C 2.045 179.686 177.584 0.094 0.000 1.177 130 A CA 1.240 53.318 52.037 0.068 0.000 0.804 130 A CB -0.488 18.544 19.000 0.055 0.000 0.823 130 A HN 1.576 nan 8.150 nan 0.000 0.482 131 G N -2.476 106.389 108.800 0.108 0.000 2.143 131 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 131 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 131 G C -0.117 174.882 174.900 0.165 0.000 0.991 131 G CA 0.329 45.490 45.100 0.101 0.000 0.689 131 G HN 0.690 nan 8.290 nan 0.000 0.522 132 W N 1.494 122.794 121.300 -0.000 0.000 2.315 132 W HA 0.569 5.229 4.660 -0.000 0.000 0.316 132 W C 1.454 177.983 176.519 0.016 0.000 1.211 132 W CA 0.315 57.663 57.345 0.005 0.000 1.201 132 W CB 1.146 30.620 29.460 0.023 0.000 1.184 132 W HN 0.359 nan 8.180 nan 0.000 0.544 133 T N 1.650 115.937 114.554 -0.445 0.000 3.092 133 T HA 0.347 4.697 4.350 0.000 0.000 0.258 133 T C 0.731 174.988 174.700 -0.738 0.000 1.031 133 T CA 0.071 61.915 62.100 -0.428 0.000 0.925 133 T CB -0.224 68.493 68.868 -0.251 0.000 1.036 133 T HN 0.445 nan 8.240 nan 0.000 0.544 134 G N 0.376 108.135 108.800 -1.735 0.000 2.553 134 G HA2 0.461 4.421 3.960 0.000 0.000 0.278 134 G HA3 0.461 4.421 3.960 0.000 0.000 0.278 134 G C -0.977 173.359 174.900 -0.940 0.000 1.349 134 G CA -0.825 43.213 45.100 -1.770 0.000 1.037 134 G HN 0.669 nan 8.290 nan 0.000 0.508 135 H N -1.570 117.187 119.070 -0.522 0.000 2.466 135 H HA 0.373 4.929 4.556 -0.000 0.000 0.338 135 H C -0.512 174.929 175.328 0.189 0.000 1.091 135 H CA -1.046 54.941 56.048 -0.102 0.000 1.207 135 H CB 2.079 31.788 29.762 -0.088 0.000 1.466 135 H HN 0.167 nan 8.280 nan 0.000 0.493 136 V N 2.667 122.779 119.914 0.330 0.000 2.555 136 V HA 0.401 4.521 4.120 0.000 0.000 0.286 136 V C 0.341 176.490 176.094 0.092 0.000 1.044 136 V CA -0.134 62.301 62.300 0.226 0.000 1.026 136 V CB 0.815 32.741 31.823 0.172 0.000 0.981 136 V HN 0.892 nan 8.190 nan 0.000 0.480 137 A N 3.745 126.581 122.820 0.026 0.000 2.454 137 A HA 0.920 5.240 4.320 0.000 0.000 0.302 137 A C 0.167 177.761 177.584 0.016 0.000 1.079 137 A CA -0.068 51.953 52.037 -0.027 0.000 0.731 137 A CB 1.714 20.547 19.000 -0.278 0.000 1.299 137 A HN 0.971 nan 8.150 nan 0.000 0.413 138 G N -0.602 108.238 108.800 0.067 0.000 2.532 138 G HA2 0.660 4.620 3.960 0.000 0.000 0.291 138 G HA3 0.660 4.620 3.960 0.000 0.000 0.291 138 G C 0.114 175.083 174.900 0.116 0.000 1.349 138 G CA 0.310 45.453 45.100 0.072 0.000 1.038 138 G HN 1.555 nan 8.290 nan 0.000 0.518 139 T N -3.891 110.708 114.554 0.074 0.000 2.654 139 T HA 0.439 4.789 4.350 0.000 0.000 0.289 139 T C 0.533 175.241 174.700 0.012 0.000 1.062 139 T CA -0.823 61.316 62.100 0.066 0.000 1.041 139 T CB 1.790 70.686 68.868 0.046 0.000 1.417 139 T HN 0.284 nan 8.240 nan 0.000 0.510 140 R N -0.048 120.450 120.500 -0.003 0.000 2.335 140 R HA 0.211 4.551 4.340 0.000 0.000 0.223 140 R C 0.262 176.546 176.300 -0.027 0.000 0.940 140 R CA 0.000 56.076 56.100 -0.041 0.000 1.086 140 R CB -0.074 30.205 30.300 -0.034 0.000 1.073 140 R HN 0.422 nan 8.270 nan 0.000 0.504 141 K N 1.597 121.992 120.400 -0.008 0.000 2.737 141 K HA 0.025 4.345 4.320 0.000 0.000 0.251 141 K C -0.172 176.429 176.600 0.001 0.000 1.280 141 K CA 0.055 56.341 56.287 -0.002 0.000 1.219 141 K CB 0.261 32.763 32.500 0.004 0.000 1.587 141 K HN 0.105 nan 8.250 nan 0.000 0.279 142 T N -2.790 111.761 114.554 -0.005 0.000 2.950 142 T HA 0.257 4.607 4.350 0.000 0.000 0.288 142 T C 0.351 175.072 174.700 0.035 0.000 1.035 142 T CA -0.937 61.170 62.100 0.011 0.000 1.028 142 T CB 1.515 70.368 68.868 -0.024 0.000 1.109 142 T HN -0.004 nan 8.240 nan 0.000 0.514 143 T N 3.974 118.575 114.554 0.079 0.000 2.817 143 T HA 0.275 4.625 4.350 0.000 0.000 0.295 143 T C -2.335 172.422 174.700 0.096 0.000 0.958 143 T CA -0.438 61.709 62.100 0.077 0.000 1.157 143 T CB -0.118 68.799 68.868 0.083 0.000 0.898 143 T HN 0.458 nan 8.240 nan 0.000 0.536 144 P HA 0.147 nan 4.420 nan 0.000 0.262 144 P C 1.126 178.492 177.300 0.110 0.000 1.182 144 P CA 0.945 64.083 63.100 0.064 0.000 0.761 144 P CB 0.179 31.902 31.700 0.039 0.000 0.795 145 G N 2.237 111.118 108.800 0.135 0.000 2.225 145 G HA2 -0.329 3.631 3.960 0.000 0.000 0.254 145 G HA3 -0.329 3.631 3.960 0.000 0.000 0.254 145 G C 0.461 175.560 174.900 0.331 0.000 0.988 145 G CA -0.075 45.145 45.100 0.199 0.000 0.625 145 G HN 0.514 nan 8.290 nan 0.000 0.527 146 F N 1.087 121.081 119.950 0.073 0.000 2.683 146 F HA 0.468 4.995 4.527 0.000 0.000 0.306 146 F C 1.922 177.741 175.800 0.032 0.000 1.102 146 F CA 0.154 58.191 58.000 0.063 0.000 1.244 146 F CB 0.062 39.046 39.000 -0.026 0.000 1.029 146 F HN 0.164 nan 8.300 nan 0.000 0.545 147 R N -0.118 120.411 120.500 0.048 0.000 2.091 147 R HA -0.179 4.161 4.340 0.000 0.000 0.238 147 R C 2.041 178.309 176.300 -0.053 0.000 1.136 147 R CA 1.833 57.891 56.100 -0.070 0.000 0.959 147 R CB -0.445 29.743 30.300 -0.186 0.000 0.856 147 R HN 0.382 nan 8.270 nan 0.000 0.437 148 L N 0.444 121.700 121.223 0.056 0.000 2.042 148 L HA -0.151 4.189 4.340 0.000 0.000 0.210 148 L C 2.056 178.965 176.870 0.064 0.000 1.076 148 L CA 1.543 56.502 54.840 0.199 0.000 0.749 148 L CB -0.269 41.940 42.059 0.251 0.000 0.893 148 L HN 0.042 nan 8.230 nan 0.000 0.432 149 V N -0.479 119.185 119.914 -0.417 0.000 2.307 149 V HA -0.239 3.881 4.120 0.000 0.000 0.245 149 V C 2.441 178.345 176.094 -0.318 0.000 1.045 149 V CA 1.938 63.769 62.300 -0.781 0.000 1.024 149 V CB -0.652 30.146 31.823 -1.708 0.000 0.651 149 V HN 0.487 nan 8.190 nan 0.000 0.449 150 E N -0.037 119.976 120.200 -0.311 0.000 2.047 150 E HA -0.191 4.159 4.350 0.000 0.000 0.191 150 E C 2.315 178.924 176.600 0.016 0.000 0.987 150 E CA 0.940 57.287 56.400 -0.088 0.000 0.799 150 E CB -0.153 29.530 29.700 -0.028 0.000 0.752 150 E HN 0.430 nan 8.360 nan 0.000 0.449 151 K N 0.555 120.989 120.400 0.057 0.000 2.057 151 K HA -0.156 4.164 4.320 0.000 0.000 0.206 151 K C 2.068 178.774 176.600 0.176 0.000 1.050 151 K CA 0.940 57.307 56.287 0.134 0.000 0.935 151 K CB -0.603 32.043 32.500 0.243 0.000 0.715 151 K HN 0.237 nan 8.250 nan 0.000 0.439 152 Y N 1.650 122.021 120.300 0.119 0.000 2.165 152 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 152 Y C 2.226 178.181 175.900 0.092 0.000 1.155 152 Y CA 1.913 60.096 58.100 0.138 0.000 1.164 152 Y CB -0.673 37.952 38.460 0.276 0.000 0.978 152 Y HN 0.102 nan 8.280 nan 0.000 0.513 153 G N 0.454 109.305 108.800 0.084 0.000 2.446 153 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 153 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 153 G C 1.698 176.562 174.900 -0.060 0.000 1.168 153 G CA 1.252 46.349 45.100 -0.005 0.000 0.771 153 G HN 0.464 nan 8.290 nan 0.000 0.551 154 L N -0.100 121.111 121.223 -0.020 0.000 2.013 154 L HA -0.112 4.228 4.340 0.000 0.000 0.212 154 L C 2.976 179.811 176.870 -0.058 0.000 1.073 154 L CA 0.856 55.686 54.840 -0.017 0.000 0.753 154 L CB -0.480 41.592 42.059 0.020 0.000 0.890 154 L HN 0.199 nan 8.230 nan 0.000 0.432 155 L N -1.049 120.119 121.223 -0.092 0.000 2.012 155 L HA -0.225 4.115 4.340 0.000 0.000 0.210 155 L C 2.532 179.285 176.870 -0.195 0.000 1.073 155 L CA 1.027 55.787 54.840 -0.133 0.000 0.748 155 L CB -0.614 41.363 42.059 -0.137 0.000 0.891 155 L HN 0.072 nan 8.230 nan 0.000 0.431 156 V N 0.198 119.924 119.914 -0.313 0.000 2.392 156 V HA -0.225 3.895 4.120 0.000 0.000 0.249 156 V C 2.440 178.452 176.094 -0.136 0.000 1.059 156 V CA 1.962 64.100 62.300 -0.270 0.000 1.051 156 V CB -1.182 30.440 31.823 -0.334 0.000 0.658 156 V HN 0.602 nan 8.190 nan 0.000 0.455 157 G N -1.088 107.653 108.800 -0.098 0.000 2.679 157 G HA2 0.277 4.237 3.960 0.000 0.000 0.212 157 G HA3 0.277 4.237 3.960 0.000 0.000 0.212 157 G C 1.242 176.116 174.900 -0.043 0.000 1.137 157 G CA 0.768 45.839 45.100 -0.049 0.000 0.787 157 G HN 1.020 nan 8.290 nan 0.000 0.534 158 G N -1.681 107.081 108.800 -0.064 0.000 2.159 158 G HA2 0.153 4.113 3.960 0.000 0.000 0.227 158 G HA3 0.153 4.113 3.960 0.000 0.000 0.227 158 G C 0.412 175.276 174.900 -0.061 0.000 0.986 158 G CA 0.254 45.316 45.100 -0.064 0.000 0.651 158 G HN 1.286 nan 8.290 nan 0.000 0.523 159 A N -0.072 122.723 122.820 -0.041 0.000 2.279 159 A HA 0.952 5.272 4.320 0.000 0.000 0.303 159 A C 0.782 178.350 177.584 -0.026 0.000 1.108 159 A CA 0.661 52.686 52.037 -0.020 0.000 0.830 159 A CB 0.920 19.925 19.000 0.008 0.000 1.106 159 A HN 2.031 nan 8.150 nan 0.000 0.493 160 A N 0.739 123.554 122.820 -0.007 0.000 2.401 160 A HA 0.469 4.789 4.320 0.000 0.000 0.259 160 A C 1.391 179.031 177.584 0.094 0.000 1.103 160 A CA 0.221 52.279 52.037 0.035 0.000 0.789 160 A CB -0.108 18.936 19.000 0.074 0.000 1.035 160 A HN 1.638 nan 8.150 nan 0.000 0.491 161 S N 1.893 117.665 115.700 0.120 0.000 2.382 161 S HA -0.069 4.401 4.470 0.000 0.000 0.228 161 S C 1.060 175.803 174.600 0.239 0.000 1.027 161 S CA 1.323 59.623 58.200 0.165 0.000 0.991 161 S CB -0.652 62.669 63.200 0.201 0.000 0.823 161 S HN 1.350 nan 8.310 nan 0.000 0.469 162 H N 1.523 120.653 119.070 0.101 0.000 1.452 162 H HA -0.198 4.358 4.556 0.000 0.000 0.090 162 H C -0.396 174.998 175.328 0.109 0.000 0.811 162 H CA 1.096 57.200 56.048 0.094 0.000 1.901 162 H CB -1.011 28.798 29.762 0.079 0.000 2.257 162 H HN 0.477 nan 8.280 nan 0.000 0.961 163 R N 0.936 121.332 120.500 -0.174 0.000 2.446 163 R HA 0.039 4.379 4.340 0.000 0.000 0.314 163 R C 0.483 176.804 176.300 0.035 0.000 1.003 163 R CA 0.786 56.814 56.100 -0.120 0.000 1.018 163 R CB -0.181 30.024 30.300 -0.158 0.000 0.945 163 R HN 0.431 nan 8.270 nan 0.000 0.419 164 Y N 2.443 122.729 120.300 -0.023 0.000 2.301 164 Y HA -0.064 4.486 4.550 -0.000 0.000 0.295 164 Y C 0.344 176.252 175.900 0.013 0.000 1.126 164 Y CA 1.281 59.388 58.100 0.011 0.000 1.154 164 Y CB 0.634 39.105 38.460 0.018 0.000 1.075 164 Y HN 0.743 nan 8.280 nan 0.000 0.534 165 D N -2.477 118.025 120.400 0.170 0.000 2.768 165 D HA 0.124 4.764 4.640 0.000 0.000 0.327 165 D C -0.144 176.195 176.300 0.065 0.000 1.302 165 D CA -0.525 53.535 54.000 0.100 0.000 0.897 165 D CB 0.073 40.988 40.800 0.191 0.000 1.420 165 D HN 0.034 nan 8.370 nan 0.000 0.494 166 L N -0.113 121.140 121.223 0.050 0.000 2.551 166 L HA 0.232 4.572 4.340 0.000 0.000 0.228 166 L C 1.917 178.805 176.870 0.030 0.000 1.153 166 L CA 1.122 55.982 54.840 0.034 0.000 0.851 166 L CB -0.287 41.794 42.059 0.036 0.000 0.959 166 L HN 0.699 nan 8.230 nan 0.000 0.451 167 G N -0.739 108.088 108.800 0.045 0.000 3.042 167 G HA2 0.167 4.127 3.960 0.000 0.000 0.212 167 G HA3 0.167 4.127 3.960 0.000 0.000 0.212 167 G C 0.849 175.764 174.900 0.025 0.000 1.166 167 G CA 0.399 45.519 45.100 0.033 0.000 0.767 167 G HN 0.400 nan 8.290 nan 0.000 0.546 168 G N 0.620 109.438 108.800 0.029 0.000 2.666 168 G HA2 0.458 4.418 3.960 0.000 0.000 0.207 168 G HA3 0.458 4.418 3.960 0.000 0.000 0.207 168 G C 0.244 175.135 174.900 -0.014 0.000 1.481 168 G CA -0.305 44.802 45.100 0.012 0.000 1.071 168 G HN 0.619 nan 8.290 nan 0.000 0.572 169 L N -0.967 120.236 121.223 -0.034 0.000 2.529 169 L HA 0.366 4.706 4.340 0.000 0.000 0.287 169 L C 0.121 176.955 176.870 -0.059 0.000 1.241 169 L CA -0.574 54.236 54.840 -0.050 0.000 0.857 169 L CB 0.030 42.049 42.059 -0.067 0.000 1.113 169 L HN 0.093 nan 8.230 nan 0.000 0.504 170 V N 4.794 124.667 119.914 -0.067 0.000 2.387 170 V HA 0.179 4.299 4.120 0.000 0.000 0.260 170 V C 0.585 176.606 176.094 -0.122 0.000 1.054 170 V CA -0.068 62.175 62.300 -0.094 0.000 0.967 170 V CB 0.301 32.067 31.823 -0.094 0.000 1.036 170 V HN 0.912 nan 8.190 nan 0.000 0.481 171 M N 7.325 126.840 119.600 -0.140 0.000 2.120 171 M HA 0.368 4.848 4.480 0.000 0.000 0.354 171 M C -0.620 175.507 176.300 -0.289 0.000 1.287 171 M CA 0.305 55.521 55.300 -0.140 0.000 1.103 171 M CB 1.029 33.587 32.600 -0.070 0.000 1.623 171 M HN 0.359 nan 8.290 nan 0.000 0.471 172 V N 7.193 126.985 119.914 -0.202 0.000 2.304 172 V HA 0.392 4.512 4.120 0.000 0.000 0.269 172 V C 0.157 176.260 176.094 0.014 0.000 1.036 172 V CA -0.667 61.511 62.300 -0.203 0.000 0.840 172 V CB 0.274 32.032 31.823 -0.108 0.000 1.036 172 V HN 0.797 nan 8.190 nan 0.000 0.466 173 K N 2.364 122.912 120.400 0.246 0.000 2.240 173 K HA 0.300 4.620 4.320 0.000 0.000 0.237 173 K C 0.982 177.688 176.600 0.178 0.000 1.027 173 K CA -0.529 55.894 56.287 0.226 0.000 0.937 173 K CB 0.840 33.483 32.500 0.239 0.000 1.171 173 K HN 0.652 nan 8.250 nan 0.000 0.479 174 D N 0.661 121.117 120.400 0.093 0.000 2.149 174 D HA -0.254 4.386 4.640 0.000 0.000 0.194 174 D C 0.953 177.266 176.300 0.022 0.000 1.001 174 D CA 1.713 55.744 54.000 0.050 0.000 0.849 174 D CB -0.454 40.364 40.800 0.029 0.000 0.939 174 D HN 0.339 nan 8.370 nan 0.000 0.449 175 N N 0.416 119.102 118.700 -0.023 0.000 2.166 175 N HA -0.140 4.600 4.740 0.000 0.000 0.186 175 N C 1.746 177.160 175.510 -0.162 0.000 1.019 175 N CA 1.137 54.112 53.050 -0.125 0.000 0.856 175 N CB -0.605 37.750 38.487 -0.221 0.000 0.993 175 N HN 0.527 nan 8.380 nan 0.000 0.426 176 H N -0.434 118.636 119.070 0.000 0.000 2.389 176 H HA 0.063 4.619 4.556 0.000 0.000 0.299 176 H C 2.045 177.371 175.328 -0.002 0.000 1.081 176 H CA 0.919 56.965 56.048 -0.002 0.000 1.345 176 H CB -0.016 29.744 29.762 -0.003 0.000 1.393 176 H HN -0.059 nan 8.280 nan 0.000 0.520 177 V N 0.103 120.082 119.914 0.110 0.000 2.295 177 V HA -0.235 3.885 4.120 0.000 0.000 0.246 177 V C 2.333 178.445 176.094 0.030 0.000 1.049 177 V CA 1.493 63.828 62.300 0.058 0.000 1.024 177 V CB -0.522 31.329 31.823 0.046 0.000 0.648 177 V HN 0.266 nan 8.190 nan 0.000 0.447 178 V N 0.448 120.370 119.914 0.013 0.000 2.255 178 V HA -0.281 3.839 4.120 0.000 0.000 0.247 178 V C 2.733 178.825 176.094 -0.002 0.000 1.051 178 V CA 2.204 64.503 62.300 -0.001 0.000 1.018 178 V CB -1.235 30.579 31.823 -0.015 0.000 0.641 178 V HN 0.560 nan 8.190 nan 0.000 0.445 179 A N -0.146 122.670 122.820 -0.008 0.000 1.902 179 A HA -0.069 4.251 4.320 0.000 0.000 0.217 179 A C 2.334 179.925 177.584 0.012 0.000 1.181 179 A CA 2.049 54.082 52.037 -0.006 0.000 0.623 179 A CB -0.696 18.292 19.000 -0.020 0.000 0.818 179 A HN 0.594 nan 8.150 nan 0.000 0.443 180 A N -2.023 120.813 122.820 0.026 0.000 2.067 180 A HA 0.381 4.702 4.320 0.000 0.000 0.217 180 A C 1.872 179.466 177.584 0.016 0.000 1.156 180 A CA 1.424 53.477 52.037 0.026 0.000 0.683 180 A CB -0.795 18.227 19.000 0.037 0.000 0.808 180 A HN 1.953 nan 8.150 nan 0.000 0.455 181 G N -2.659 106.149 108.800 0.014 0.000 2.130 181 G HA2 0.374 4.334 3.960 0.000 0.000 0.216 181 G HA3 0.374 4.334 3.960 0.000 0.000 0.216 181 G C 0.820 175.726 174.900 0.010 0.000 0.999 181 G CA 0.297 45.402 45.100 0.009 0.000 0.686 181 G HN 2.307 nan 8.290 nan 0.000 0.515 182 G N -2.934 105.874 108.800 0.013 0.000 2.321 182 G HA2 0.412 4.372 3.960 0.000 0.000 0.339 182 G HA3 0.412 4.372 3.960 0.000 0.000 0.339 182 G C 0.439 175.347 174.900 0.013 0.000 1.518 182 G CA 0.504 45.611 45.100 0.012 0.000 0.994 182 G HN 1.453 nan 8.290 nan 0.000 0.668 183 V N 0.224 120.145 119.914 0.010 0.000 2.295 183 V HA -0.067 4.053 4.120 0.000 0.000 0.246 183 V C 2.424 178.516 176.094 -0.003 0.000 1.049 183 V CA 3.179 65.482 62.300 0.006 0.000 1.024 183 V CB -0.270 31.555 31.823 0.003 0.000 0.648 183 V HN 0.902 nan 8.190 nan 0.000 0.447 184 E N -0.403 119.795 120.200 -0.004 0.000 2.058 184 E HA -0.269 4.081 4.350 0.000 0.000 0.194 184 E C 2.298 178.893 176.600 -0.008 0.000 0.997 184 E CA 1.718 58.112 56.400 -0.009 0.000 0.801 184 E CB -0.092 29.606 29.700 -0.003 0.000 0.746 184 E HN 0.637 nan 8.360 nan 0.000 0.450 185 K N 0.051 120.450 120.400 -0.001 0.000 2.057 185 K HA -0.139 4.181 4.320 0.000 0.000 0.207 185 K C 2.197 178.797 176.600 -0.000 0.000 1.049 185 K CA 1.087 57.374 56.287 0.000 0.000 0.931 185 K CB -0.175 32.328 32.500 0.005 0.000 0.714 185 K HN 0.093 nan 8.250 nan 0.000 0.440 186 A N 1.245 124.068 122.820 0.006 0.000 1.877 186 A HA -0.141 4.179 4.320 0.000 0.000 0.216 186 A C 2.360 179.934 177.584 -0.016 0.000 1.186 186 A CA 1.693 53.736 52.037 0.009 0.000 0.620 186 A CB -0.828 18.189 19.000 0.029 0.000 0.822 186 A HN 0.181 nan 8.150 nan 0.000 0.443 187 V N -0.046 119.853 119.914 -0.025 0.000 2.427 187 V HA -0.188 3.932 4.120 0.000 0.000 0.248 187 V C 2.470 178.536 176.094 -0.045 0.000 1.051 187 V CA 2.393 64.667 62.300 -0.044 0.000 1.048 187 V CB -0.670 31.123 31.823 -0.050 0.000 0.666 187 V HN 0.639 nan 8.190 nan 0.000 0.456 188 R N -0.125 120.354 120.500 -0.034 0.000 2.083 188 R HA -0.156 4.184 4.340 0.000 0.000 0.237 188 R C 2.296 178.575 176.300 -0.034 0.000 1.137 188 R CA 1.877 57.957 56.100 -0.033 0.000 0.951 188 R CB -0.642 29.645 30.300 -0.021 0.000 0.851 188 R HN 0.605 nan 8.270 nan 0.000 0.434 189 A N 0.565 123.370 122.820 -0.025 0.000 1.902 189 A HA -0.105 4.215 4.320 0.000 0.000 0.217 189 A C 2.330 179.893 177.584 -0.036 0.000 1.181 189 A CA 1.714 53.737 52.037 -0.022 0.000 0.623 189 A CB -0.665 18.330 19.000 -0.008 0.000 0.818 189 A HN 0.532 nan 8.150 nan 0.000 0.443 190 A N -0.205 122.586 122.820 -0.049 0.000 1.902 190 A HA -0.168 4.152 4.320 0.000 0.000 0.217 190 A C 2.252 179.794 177.584 -0.071 0.000 1.181 190 A CA 1.505 53.501 52.037 -0.068 0.000 0.623 190 A CB -0.481 18.466 19.000 -0.087 0.000 0.818 190 A HN 0.539 nan 8.150 nan 0.000 0.443 191 R N -0.633 119.822 120.500 -0.075 0.000 2.096 191 R HA -0.151 4.189 4.340 0.000 0.000 0.235 191 R C 2.438 178.680 176.300 -0.097 0.000 1.127 191 R CA 1.638 57.681 56.100 -0.095 0.000 0.968 191 R CB -0.337 29.904 30.300 -0.098 0.000 0.861 191 R HN 0.700 nan 8.270 nan 0.000 0.440 192 Q N -0.075 119.684 119.800 -0.068 0.000 2.084 192 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 192 Q C 2.159 178.135 176.000 -0.041 0.000 0.978 192 Q CA 1.558 57.330 55.803 -0.052 0.000 0.844 192 Q CB -0.084 28.635 28.738 -0.032 0.000 0.898 192 Q HN 0.349 nan 8.270 nan 0.000 0.426 193 A N 0.869 123.666 122.820 -0.039 0.000 1.897 193 A HA -0.021 4.299 4.320 0.000 0.000 0.215 193 A C 2.231 179.795 177.584 -0.032 0.000 1.181 193 A CA 1.425 53.444 52.037 -0.029 0.000 0.620 193 A CB -0.585 18.397 19.000 -0.030 0.000 0.821 193 A HN 0.374 nan 8.150 nan 0.000 0.443 194 A N -1.200 121.589 122.820 -0.051 0.000 1.970 194 A HA 0.189 4.509 4.320 0.000 0.000 0.216 194 A C 1.018 178.571 177.584 -0.052 0.000 1.170 194 A CA 1.478 53.485 52.037 -0.051 0.000 0.645 194 A CB -0.548 18.411 19.000 -0.068 0.000 0.816 194 A HN 0.638 nan 8.150 nan 0.000 0.447 195 D N -2.803 117.544 120.400 -0.088 0.000 3.321 195 D HA -0.280 4.360 4.640 0.000 0.000 0.178 195 D C 0.336 176.522 176.300 -0.191 0.000 1.208 195 D CA 2.219 56.151 54.000 -0.114 0.000 1.074 195 D CB -1.226 39.589 40.800 0.024 0.000 0.560 195 D HN 0.183 nan 8.370 nan 0.000 0.618 196 F N -0.601 119.347 119.950 -0.005 0.000 2.569 196 F HA 0.375 4.902 4.527 -0.000 0.000 0.295 196 F C 2.133 177.930 175.800 -0.004 0.000 1.115 196 F CA 0.827 58.825 58.000 -0.004 0.000 1.450 196 F CB -0.117 38.882 39.000 -0.002 0.000 1.107 196 F HN 0.316 nan 8.300 nan 0.000 0.563 197 A N -0.313 122.595 122.820 0.146 0.000 2.016 197 A HA 0.190 4.510 4.320 0.000 0.000 0.217 197 A C 0.827 178.437 177.584 0.044 0.000 1.162 197 A CA 0.688 52.777 52.037 0.086 0.000 0.662 197 A CB -0.309 18.729 19.000 0.064 0.000 0.812 197 A HN 0.201 nan 8.150 nan 0.000 0.450 198 L N -0.264 120.970 121.223 0.018 0.000 2.354 198 L HA 0.377 4.717 4.340 0.000 0.000 0.269 198 L C -0.295 176.561 176.870 -0.023 0.000 1.005 198 L CA -0.894 53.943 54.840 -0.005 0.000 0.819 198 L CB 2.052 44.102 42.059 -0.015 0.000 1.311 198 L HN 0.072 nan 8.230 nan 0.000 0.423 199 K N 0.752 121.137 120.400 -0.024 0.000 2.107 199 K HA 0.531 4.851 4.320 0.000 0.000 0.251 199 K C -0.998 175.572 176.600 -0.051 0.000 1.012 199 K CA -0.606 55.661 56.287 -0.033 0.000 0.920 199 K CB 1.647 34.135 32.500 -0.021 0.000 1.033 199 K HN 0.196 nan 8.250 nan 0.000 0.478 200 V N 1.561 121.440 119.914 -0.057 0.000 2.448 200 V HA 0.226 4.346 4.120 0.000 0.000 0.295 200 V C -0.509 175.551 176.094 -0.058 0.000 1.025 200 V CA -0.664 61.595 62.300 -0.067 0.000 0.859 200 V CB 1.447 33.223 31.823 -0.078 0.000 0.988 200 V HN 0.755 nan 8.190 nan 0.000 0.431 201 E N 3.444 123.609 120.200 -0.059 0.000 2.212 201 E HA 0.733 5.083 4.350 0.000 0.000 0.268 201 E C -1.772 174.802 176.600 -0.044 0.000 0.902 201 E CA -0.542 55.834 56.400 -0.039 0.000 0.779 201 E CB 2.221 31.909 29.700 -0.020 0.000 1.172 201 E HN 0.457 nan 8.360 nan 0.000 0.409 202 V N 3.871 123.766 119.914 -0.031 0.000 2.483 202 V HA 0.229 4.349 4.120 0.000 0.000 0.297 202 V C -0.336 175.762 176.094 0.006 0.000 1.027 202 V CA -0.847 61.441 62.300 -0.021 0.000 0.855 202 V CB 1.504 33.307 31.823 -0.034 0.000 0.995 202 V HN 0.758 nan 8.190 nan 0.000 0.424 203 E N 3.626 123.843 120.200 0.028 0.000 2.223 203 E HA 0.328 4.678 4.350 0.000 0.000 0.282 203 E C -1.159 175.481 176.600 0.067 0.000 1.046 203 E CA -0.263 56.169 56.400 0.053 0.000 0.857 203 E CB 0.708 30.447 29.700 0.064 0.000 1.055 203 E HN 0.794 nan 8.360 nan 0.000 0.409 204 C N 3.215 122.571 119.300 0.095 0.000 2.455 204 C HA 0.331 4.791 4.460 0.000 0.000 0.320 204 C C 1.065 176.217 174.990 0.269 0.000 1.226 204 C CA -0.610 58.489 59.018 0.135 0.000 1.569 204 C CB 1.285 29.091 27.740 0.109 0.000 2.200 204 C HN 0.859 nan 8.230 nan 0.000 0.491 205 S N -0.012 115.808 115.700 0.201 0.000 2.559 205 S HA 0.283 4.753 4.470 0.000 0.000 0.226 205 S C 0.243 174.789 174.600 -0.090 0.000 1.000 205 S CA 0.089 58.352 58.200 0.105 0.000 0.948 205 S CB -0.118 63.078 63.200 -0.007 0.000 0.870 205 S HN 1.072 nan 8.310 nan 0.000 0.497 206 S N 0.069 115.865 115.700 0.159 0.000 2.625 206 S HA 0.597 5.067 4.470 0.000 0.000 0.271 206 S C 0.232 175.018 174.600 0.310 0.000 1.161 206 S CA -0.704 57.581 58.200 0.141 0.000 0.820 206 S CB 0.911 64.124 63.200 0.020 0.000 1.137 206 S HN 0.149 nan 8.310 nan 0.000 0.470 207 L N 1.292 122.667 121.223 0.253 0.000 2.046 207 L HA 0.070 4.410 4.340 0.000 0.000 0.208 207 L C 2.503 179.441 176.870 0.113 0.000 1.077 207 L CA 2.146 57.094 54.840 0.180 0.000 0.747 207 L CB -1.339 40.807 42.059 0.146 0.000 0.896 207 L HN 0.879 nan 8.230 nan 0.000 0.432 208 Q N 0.200 120.053 119.800 0.089 0.000 2.062 208 Q HA -0.259 4.081 4.340 0.000 0.000 0.209 208 Q C 2.198 178.230 176.000 0.053 0.000 0.996 208 Q CA 2.544 58.384 55.803 0.062 0.000 0.859 208 Q CB -0.290 28.474 28.738 0.044 0.000 0.920 208 Q HN 0.646 nan 8.270 nan 0.000 0.415 209 E N -0.557 119.679 120.200 0.059 0.000 2.106 209 E HA -0.127 4.223 4.350 0.000 0.000 0.192 209 E C 1.888 178.503 176.600 0.025 0.000 0.984 209 E CA 0.781 57.207 56.400 0.043 0.000 0.806 209 E CB -0.178 29.557 29.700 0.057 0.000 0.750 209 E HN 0.398 nan 8.360 nan 0.000 0.458 210 A N 0.952 123.799 122.820 0.045 0.000 1.902 210 A HA -0.142 4.178 4.320 0.000 0.000 0.217 210 A C 2.485 180.032 177.584 -0.062 0.000 1.181 210 A CA 1.141 53.176 52.037 -0.002 0.000 0.623 210 A CB -0.590 18.421 19.000 0.019 0.000 0.818 210 A HN 0.116 nan 8.150 nan 0.000 0.443 211 V N -0.182 119.731 119.914 -0.002 0.000 2.358 211 V HA -0.297 3.823 4.120 0.000 0.000 0.246 211 V C 2.627 178.679 176.094 -0.070 0.000 1.047 211 V CA 2.147 64.452 62.300 0.009 0.000 1.035 211 V CB -0.914 30.997 31.823 0.146 0.000 0.658 211 V HN 0.620 nan 8.190 nan 0.000 0.452 212 Q N -0.120 119.663 119.800 -0.029 0.000 2.030 212 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 212 Q C 2.480 178.424 176.000 -0.093 0.000 0.986 212 Q CA 2.028 57.809 55.803 -0.036 0.000 0.843 212 Q CB -0.487 28.246 28.738 -0.010 0.000 0.904 212 Q HN 0.661 nan 8.270 nan 0.000 0.420 213 A N 1.101 123.859 122.820 -0.103 0.000 1.892 213 A HA -0.247 4.073 4.320 0.000 0.000 0.218 213 A C 2.297 179.745 177.584 -0.228 0.000 1.188 213 A CA 2.018 53.978 52.037 -0.128 0.000 0.631 213 A CB -1.011 17.931 19.000 -0.096 0.000 0.822 213 A HN 0.458 nan 8.150 nan 0.000 0.447 214 A N -0.698 121.882 122.820 -0.400 0.000 1.877 214 A HA -0.185 4.135 4.320 0.000 0.000 0.216 214 A C 1.952 179.126 177.584 -0.684 0.000 1.186 214 A CA 1.749 53.330 52.037 -0.759 0.000 0.620 214 A CB -0.591 17.485 19.000 -1.540 0.000 0.822 214 A HN 0.632 nan 8.150 nan 0.000 0.443 215 E N -0.581 119.336 120.200 -0.471 0.000 2.204 215 E HA -0.094 4.256 4.350 0.000 0.000 0.195 215 E C 1.989 178.556 176.600 -0.056 0.000 0.990 215 E CA 0.800 57.151 56.400 -0.083 0.000 0.821 215 E CB -0.188 29.547 29.700 0.059 0.000 0.750 215 E HN 0.623 nan 8.360 nan 0.000 0.477 216 A N -0.252 122.509 122.820 -0.098 0.000 2.169 216 A HA 0.196 4.516 4.320 0.000 0.000 0.212 216 A C 1.560 179.100 177.584 -0.073 0.000 1.153 216 A CA 0.933 52.931 52.037 -0.066 0.000 0.756 216 A CB -0.003 18.959 19.000 -0.063 0.000 0.813 216 A HN 0.330 nan 8.150 nan 0.000 0.471 217 G N -2.047 106.694 108.800 -0.099 0.000 2.145 217 G HA2 0.213 4.173 3.960 0.000 0.000 0.176 217 G HA3 0.213 4.173 3.960 0.000 0.000 0.176 217 G C 0.240 175.083 174.900 -0.095 0.000 1.013 217 G CA 0.044 45.094 45.100 -0.084 0.000 0.689 217 G HN 1.429 nan 8.290 nan 0.000 0.506 218 A N 0.012 122.759 122.820 -0.120 0.000 2.462 218 A HA 0.558 4.878 4.320 0.000 0.000 0.243 218 A C 1.206 178.740 177.584 -0.084 0.000 1.076 218 A CA 0.723 52.699 52.037 -0.102 0.000 0.773 218 A CB 0.349 19.282 19.000 -0.111 0.000 1.010 218 A HN 0.261 nan 8.150 nan 0.000 0.493 219 D N 0.838 121.204 120.400 -0.057 0.000 2.183 219 D HA 0.058 4.698 4.640 0.000 0.000 0.205 219 D C -0.150 176.139 176.300 -0.019 0.000 0.962 219 D CA 1.287 55.269 54.000 -0.031 0.000 0.849 219 D CB 0.107 40.895 40.800 -0.020 0.000 0.978 219 D HN 0.402 nan 8.370 nan 0.000 0.488 220 L N 0.604 121.814 121.223 -0.021 0.000 2.386 220 L HA 0.329 4.669 4.340 0.000 0.000 0.271 220 L C -0.628 176.229 176.870 -0.021 0.000 0.993 220 L CA -0.662 54.176 54.840 -0.002 0.000 0.819 220 L CB 2.994 45.073 42.059 0.033 0.000 1.294 220 L HN -0.347 nan 8.230 nan 0.000 0.414 221 V N 3.691 123.592 119.914 -0.022 0.000 2.384 221 V HA 0.386 4.506 4.120 0.000 0.000 0.287 221 V C -0.594 175.491 176.094 -0.016 0.000 1.020 221 V CA -0.576 61.704 62.300 -0.034 0.000 0.850 221 V CB 1.786 33.572 31.823 -0.062 0.000 0.987 221 V HN 0.463 nan 8.190 nan 0.000 0.436 222 L N 7.448 128.671 121.223 -0.001 0.000 2.259 222 L HA 0.500 4.840 4.340 0.000 0.000 0.288 222 L C -0.401 176.470 176.870 0.001 0.000 1.051 222 L CA 0.069 54.916 54.840 0.011 0.000 0.824 222 L CB 0.653 42.736 42.059 0.041 0.000 1.206 222 L HN 0.520 nan 8.230 nan 0.000 0.429 223 L N 4.946 126.122 121.223 -0.077 0.000 2.295 223 L HA 0.313 4.653 4.340 0.000 0.000 0.288 223 L C -0.283 176.627 176.870 0.066 0.000 1.079 223 L CA -0.254 54.474 54.840 -0.187 0.000 0.830 223 L CB 0.588 42.213 42.059 -0.722 0.000 1.200 223 L HN 0.609 nan 8.230 nan 0.000 0.438 224 D N 3.402 123.987 120.400 0.308 0.000 2.193 224 D HA 0.175 4.815 4.640 0.000 0.000 0.244 224 D C 0.406 176.894 176.300 0.313 0.000 1.064 224 D CA -0.230 53.913 54.000 0.239 0.000 0.845 224 D CB 0.686 41.570 40.800 0.141 0.000 1.148 224 D HN 0.392 nan 8.370 nan 0.000 0.464 225 N N 2.514 121.339 118.700 0.209 0.000 2.721 225 N HA -0.224 4.516 4.740 0.000 0.000 0.249 225 N C -0.885 174.737 175.510 0.187 0.000 1.072 225 N CA 0.583 53.726 53.050 0.156 0.000 0.710 225 N CB -0.962 37.561 38.487 0.060 0.000 0.993 225 N HN 0.331 nan 8.380 nan 0.000 0.547 226 F N 1.330 121.337 119.950 0.095 0.000 2.418 226 F HA 0.213 4.740 4.527 0.000 0.000 0.341 226 F C 1.579 177.452 175.800 0.122 0.000 1.120 226 F CA -0.088 57.961 58.000 0.081 0.000 1.232 226 F CB 0.615 39.643 39.000 0.048 0.000 1.175 226 F HN -0.245 nan 8.300 nan 0.000 0.569 227 K N 4.277 124.776 120.400 0.166 0.000 2.326 227 K HA 0.095 4.415 4.320 0.000 0.000 0.275 227 K C -1.717 174.854 176.600 -0.049 0.000 1.018 227 K CA -1.193 55.126 56.287 0.053 0.000 0.962 227 K CB 0.436 32.940 32.500 0.007 0.000 0.953 227 K HN 0.255 nan 8.250 nan 0.000 0.475 228 P HA -0.285 nan 4.420 nan 0.000 0.216 228 P C 0.848 178.075 177.300 -0.121 0.000 1.154 228 P CA 1.408 64.248 63.100 -0.434 0.000 0.865 228 P CB 0.134 31.518 31.700 -0.527 0.000 0.789 229 E N -0.427 119.743 120.200 -0.050 0.000 2.268 229 E HA -0.189 4.161 4.350 0.000 0.000 0.195 229 E C 1.425 178.056 176.600 0.051 0.000 0.995 229 E CA 1.129 57.541 56.400 0.019 0.000 0.836 229 E CB -0.687 29.015 29.700 0.005 0.000 0.763 229 E HN 0.321 nan 8.360 nan 0.000 0.491 230 E N 0.621 120.862 120.200 0.069 0.000 2.216 230 E HA 0.018 4.368 4.350 0.000 0.000 0.192 230 E C 2.177 178.902 176.600 0.208 0.000 0.973 230 E CA 0.070 56.564 56.400 0.156 0.000 0.851 230 E CB -0.179 29.628 29.700 0.178 0.000 0.804 230 E HN 0.194 nan 8.360 nan 0.000 0.477 231 L N 1.673 122.953 121.223 0.096 0.000 1.989 231 L HA -0.208 4.132 4.340 0.000 0.000 0.211 231 L C 2.288 179.017 176.870 -0.236 0.000 1.071 231 L CA 1.900 56.632 54.840 -0.181 0.000 0.749 231 L CB -0.547 41.295 42.059 -0.361 0.000 0.890 231 L HN 0.148 nan 8.230 nan 0.000 0.431 232 H N -0.799 118.275 119.070 0.008 0.000 2.357 232 H HA -0.015 4.541 4.556 0.000 0.000 0.301 232 H C -0.342 175.022 175.328 0.059 0.000 1.082 232 H CA 1.784 57.854 56.048 0.036 0.000 1.342 232 H CB -1.764 28.014 29.762 0.027 0.000 1.389 232 H HN 0.384 nan 8.280 nan 0.000 0.511 233 P HA -0.081 nan 4.420 nan 0.000 0.216 233 P C 1.612 178.947 177.300 0.059 0.000 1.150 233 P CA 1.637 64.794 63.100 0.095 0.000 0.837 233 P CB -0.063 31.688 31.700 0.086 0.000 0.786 234 T N -0.389 114.196 114.554 0.053 0.000 2.674 234 T HA -0.143 4.207 4.350 0.000 0.000 0.265 234 T C 1.926 176.613 174.700 -0.021 0.000 1.039 234 T CA 1.767 63.883 62.100 0.027 0.000 1.150 234 T CB -1.031 67.849 68.868 0.019 0.000 0.864 234 T HN 0.039 nan 8.240 nan 0.000 0.427 235 A N 1.246 124.042 122.820 -0.040 0.000 1.933 235 A HA -0.136 4.184 4.320 0.000 0.000 0.218 235 A C 2.542 180.092 177.584 -0.058 0.000 1.175 235 A CA 2.128 54.162 52.037 -0.006 0.000 0.628 235 A CB -1.274 17.769 19.000 0.072 0.000 0.814 235 A HN 0.490 nan 8.150 nan 0.000 0.444 236 T N -0.312 114.183 114.554 -0.098 0.000 2.674 236 T HA -0.140 4.210 4.350 0.000 0.000 0.265 236 T C 1.869 176.403 174.700 -0.278 0.000 1.039 236 T CA 1.678 63.530 62.100 -0.413 0.000 1.150 236 T CB -0.546 68.251 68.868 -0.120 0.000 0.864 236 T HN 0.146 nan 8.240 nan 0.000 0.427 237 V N 1.185 121.037 119.914 -0.102 0.000 2.392 237 V HA -0.116 4.004 4.120 0.000 0.000 0.249 237 V C 2.402 178.489 176.094 -0.012 0.000 1.059 237 V CA 1.267 63.540 62.300 -0.046 0.000 1.051 237 V CB -0.585 31.241 31.823 0.005 0.000 0.658 237 V HN 0.286 nan 8.190 nan 0.000 0.455 238 L N -0.384 120.847 121.223 0.013 0.000 2.072 238 L HA -0.051 4.289 4.340 0.000 0.000 0.205 238 L C 2.391 179.329 176.870 0.112 0.000 1.079 238 L CA 1.812 56.721 54.840 0.114 0.000 0.752 238 L CB -0.591 41.513 42.059 0.076 0.000 0.906 238 L HN 0.124 nan 8.230 nan 0.000 0.436 239 K N -0.544 119.847 120.400 -0.015 0.000 2.211 239 K HA 0.046 4.366 4.320 0.000 0.000 0.203 239 K C 1.982 178.556 176.600 -0.043 0.000 1.050 239 K CA 1.073 57.350 56.287 -0.015 0.000 0.945 239 K CB -0.377 32.086 32.500 -0.061 0.000 0.732 239 K HN 0.393 nan 8.250 nan 0.000 0.451 240 A N 0.705 123.467 122.820 -0.096 0.000 1.930 240 A HA -0.134 4.186 4.320 0.000 0.000 0.215 240 A C 2.110 179.615 177.584 -0.131 0.000 1.176 240 A CA 1.185 53.164 52.037 -0.096 0.000 0.632 240 A CB -0.202 18.739 19.000 -0.098 0.000 0.819 240 A HN 0.340 nan 8.150 nan 0.000 0.445 241 Q N -2.148 117.542 119.800 -0.183 0.000 2.297 241 Q HA 0.131 4.471 4.340 0.000 0.000 0.203 241 Q C -0.738 174.815 176.000 -0.745 0.000 0.931 241 Q CA 0.425 55.940 55.803 -0.481 0.000 0.885 241 Q CB 0.278 28.662 28.738 -0.591 0.000 0.991 241 Q HN 0.584 nan 8.270 nan 0.000 0.498 242 F N -0.269 119.671 119.950 -0.017 0.000 2.622 242 F HA 0.360 4.887 4.527 0.000 0.000 0.338 242 F C -2.092 173.705 175.800 -0.005 0.000 1.334 242 F CA -1.975 56.020 58.000 -0.009 0.000 1.179 242 F CB 1.477 40.472 39.000 -0.008 0.000 1.471 242 F HN 0.017 nan 8.300 nan 0.000 0.576 243 P HA -0.155 nan 4.420 nan 0.000 0.217 243 P C 1.347 178.696 177.300 0.082 0.000 1.148 243 P CA 1.447 64.590 63.100 0.071 0.000 0.828 243 P CB 0.255 31.976 31.700 0.035 0.000 0.783 244 S N -1.453 114.304 115.700 0.095 0.000 2.496 244 S HA 0.026 4.496 4.470 0.000 0.000 0.224 244 S C 0.890 175.531 174.600 0.068 0.000 0.996 244 S CA 0.209 58.453 58.200 0.073 0.000 0.927 244 S CB -0.404 62.838 63.200 0.071 0.000 0.774 244 S HN -0.056 nan 8.310 nan 0.000 0.524 245 V N 2.546 122.515 119.914 0.092 0.000 2.530 245 V HA 0.533 4.653 4.120 0.000 0.000 0.282 245 V C 0.427 176.549 176.094 0.046 0.000 1.048 245 V CA -0.893 61.437 62.300 0.051 0.000 0.997 245 V CB 0.638 32.473 31.823 0.019 0.000 0.987 245 V HN 0.376 nan 8.190 nan 0.000 0.477 246 A N 5.198 128.036 122.820 0.029 0.000 2.327 246 A HA 0.689 5.009 4.320 0.000 0.000 0.283 246 A C -0.413 177.191 177.584 0.034 0.000 1.127 246 A CA -0.380 51.676 52.037 0.032 0.000 0.810 246 A CB 0.835 19.851 19.000 0.027 0.000 1.066 246 A HN 0.660 nan 8.150 nan 0.000 0.492 247 V N 2.514 122.458 119.914 0.050 0.000 2.417 247 V HA 0.395 4.515 4.120 0.000 0.000 0.291 247 V C 0.082 176.213 176.094 0.062 0.000 1.024 247 V CA -0.432 61.894 62.300 0.043 0.000 0.861 247 V CB 1.318 33.172 31.823 0.052 0.000 0.985 247 V HN 1.008 nan 8.190 nan 0.000 0.436 248 E N 3.472 123.696 120.200 0.039 0.000 2.183 248 E HA 0.764 5.114 4.350 0.000 0.000 0.271 248 E C -0.714 175.888 176.600 0.003 0.000 0.919 248 E CA -0.663 55.766 56.400 0.048 0.000 0.781 248 E CB 1.902 31.645 29.700 0.071 0.000 1.140 248 E HN 0.816 nan 8.360 nan 0.000 0.402 249 A N 3.005 125.823 122.820 -0.004 0.000 2.337 249 A HA 0.705 5.025 4.320 0.000 0.000 0.329 249 A C -0.731 176.805 177.584 -0.081 0.000 1.146 249 A CA -0.454 51.555 52.037 -0.046 0.000 0.800 249 A CB 1.854 20.839 19.000 -0.026 0.000 1.220 249 A HN 0.462 nan 8.150 nan 0.000 0.472 250 S N -0.229 115.419 115.700 -0.086 0.000 2.588 250 S HA 0.760 5.230 4.470 0.000 0.000 0.269 250 S C -0.592 173.941 174.600 -0.111 0.000 1.157 250 S CA 0.459 58.587 58.200 -0.119 0.000 0.824 250 S CB 1.581 64.757 63.200 -0.040 0.000 1.126 250 S HN 2.691 nan 8.310 nan 0.000 0.464 251 G N 0.702 109.416 108.800 -0.143 0.000 3.373 251 G HA2 0.443 4.403 3.960 0.000 0.000 0.685 251 G HA3 0.443 4.403 3.960 0.000 0.000 0.685 251 G C 0.871 175.686 174.900 -0.142 0.000 1.166 251 G CA 0.396 45.443 45.100 -0.087 0.000 1.063 251 G HN 2.119 nan 8.290 nan 0.000 0.481 252 G N 0.364 109.095 108.800 -0.115 0.000 2.179 252 G HA2 -0.182 3.778 3.960 0.000 0.000 0.257 252 G HA3 -0.182 3.778 3.960 0.000 0.000 0.257 252 G C 0.493 175.284 174.900 -0.181 0.000 1.010 252 G CA 0.611 45.657 45.100 -0.090 0.000 0.736 252 G HN 1.595 nan 8.290 nan 0.000 0.513 253 I N 1.773 122.151 120.570 -0.320 0.000 2.342 253 I HA 0.478 4.648 4.170 0.000 0.000 0.291 253 I C 1.020 177.032 176.117 -0.174 0.000 1.010 253 I CA 0.101 61.150 61.300 -0.419 0.000 1.308 253 I CB 1.352 38.976 38.000 -0.626 0.000 1.400 253 I HN 0.302 nan 8.210 nan 0.000 0.488 254 T N 2.477 116.981 114.554 -0.083 0.000 2.926 254 T HA 0.319 4.669 4.350 0.000 0.000 0.289 254 T C 0.671 175.365 174.700 -0.010 0.000 1.054 254 T CA -0.844 61.237 62.100 -0.031 0.000 1.015 254 T CB 1.743 70.611 68.868 0.001 0.000 1.167 254 T HN 0.409 nan 8.240 nan 0.000 0.526 255 L N 0.842 122.064 121.223 -0.002 0.000 2.043 255 L HA -0.042 4.298 4.340 0.000 0.000 0.212 255 L C 2.047 178.930 176.870 0.023 0.000 1.075 255 L CA 2.440 57.286 54.840 0.009 0.000 0.752 255 L CB -1.051 41.014 42.059 0.011 0.000 0.891 255 L HN 0.961 nan 8.230 nan 0.000 0.432 256 D N -0.836 119.580 120.400 0.027 0.000 2.117 256 D HA -0.194 4.446 4.640 0.000 0.000 0.198 256 D C 1.699 178.030 176.300 0.052 0.000 0.982 256 D CA 1.313 55.334 54.000 0.034 0.000 0.828 256 D CB -0.129 40.688 40.800 0.030 0.000 0.967 256 D HN 0.670 nan 8.370 nan 0.000 0.464 257 N N -0.066 118.685 118.700 0.084 0.000 2.280 257 N HA -0.048 4.692 4.740 0.000 0.000 0.192 257 N C 1.611 177.254 175.510 0.222 0.000 1.109 257 N CA -0.008 53.131 53.050 0.149 0.000 0.855 257 N CB -0.427 38.196 38.487 0.227 0.000 0.974 257 N HN 0.197 nan 8.380 nan 0.000 0.482 258 L N 1.411 122.715 121.223 0.134 0.000 2.021 258 L HA -0.018 4.322 4.340 0.000 0.000 0.215 258 L C -0.916 175.997 176.870 0.071 0.000 1.074 258 L CA 2.132 57.032 54.840 0.100 0.000 0.760 258 L CB -1.587 40.475 42.059 0.006 0.000 0.889 258 L HN 0.055 nan 8.230 nan 0.000 0.433 259 P HA -0.208 nan 4.420 nan 0.000 0.217 259 P C 1.424 178.706 177.300 -0.030 0.000 1.148 259 P CA 1.566 64.659 63.100 -0.011 0.000 0.828 259 P CB -0.119 31.582 31.700 0.001 0.000 0.783 260 Q N -2.194 117.597 119.800 -0.015 0.000 2.224 260 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 260 Q C 1.446 177.353 176.000 -0.155 0.000 0.970 260 Q CA 1.109 56.837 55.803 -0.124 0.000 0.865 260 Q CB -0.434 28.164 28.738 -0.233 0.000 0.922 260 Q HN 0.331 nan 8.270 nan 0.000 0.445 261 F N -0.525 119.409 119.950 -0.027 0.000 2.743 261 F HA 0.052 4.579 4.527 0.000 0.000 0.297 261 F C 0.856 176.558 175.800 -0.163 0.000 1.131 261 F CA -0.474 57.474 58.000 -0.086 0.000 1.426 261 F CB 0.334 39.227 39.000 -0.178 0.000 1.116 261 F HN -0.054 nan 8.300 nan 0.000 0.583 262 C N 1.405 120.590 119.300 -0.192 0.000 2.632 262 C HA 0.622 5.082 4.460 0.000 0.000 0.415 262 C C 0.969 175.834 174.990 -0.208 0.000 1.332 262 C CA -0.302 58.362 59.018 -0.590 0.000 1.874 262 C CB -0.679 26.756 27.740 -0.509 0.000 2.596 262 C HN 0.575 nan 8.230 nan 0.000 0.590 263 G N 3.758 112.539 108.800 -0.032 0.000 2.601 263 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 263 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 263 G C -2.406 172.637 174.900 0.239 0.000 1.456 263 G CA -0.498 44.599 45.100 -0.005 0.000 0.804 263 G HN 0.275 nan 8.290 nan 0.000 0.499 264 P HA -0.056 nan 4.420 nan 0.000 0.225 264 P C 0.526 177.706 177.300 -0.199 0.000 1.148 264 P CA 1.199 64.215 63.100 -0.139 0.000 0.779 264 P CB 0.103 31.587 31.700 -0.360 0.000 0.780 265 H N -1.313 117.869 119.070 0.187 0.000 2.542 265 H HA 0.219 4.775 4.556 0.000 0.000 0.283 265 H C 0.429 175.865 175.328 0.180 0.000 1.059 265 H CA -0.494 55.644 56.048 0.150 0.000 1.162 265 H CB 0.186 30.017 29.762 0.115 0.000 1.539 265 H HN 0.025 nan 8.280 nan 0.000 0.543 266 I N 1.377 122.169 120.570 0.371 0.000 2.339 266 I HA 0.064 4.234 4.170 0.000 0.000 0.290 266 I C 0.252 176.662 176.117 0.487 0.000 0.994 266 I CA -0.296 61.237 61.300 0.389 0.000 1.191 266 I CB 1.722 39.939 38.000 0.362 0.000 1.343 266 I HN 0.247 nan 8.210 nan 0.000 0.458 267 D N 4.235 124.801 120.400 0.277 0.000 2.323 267 D HA 0.098 4.738 4.640 0.000 0.000 0.218 267 D C 0.322 176.683 176.300 0.103 0.000 0.973 267 D CA 1.154 55.198 54.000 0.073 0.000 0.890 267 D CB 1.249 42.038 40.800 -0.018 0.000 1.011 267 D HN 0.218 nan 8.370 nan 0.000 0.499 268 V N 1.496 121.573 119.914 0.271 0.000 2.760 268 V HA 0.405 4.525 4.120 0.000 0.000 0.309 268 V C -0.515 175.737 176.094 0.264 0.000 1.077 268 V CA -0.697 61.745 62.300 0.238 0.000 0.910 268 V CB 2.924 34.743 31.823 -0.006 0.000 1.008 268 V HN -0.092 nan 8.190 nan 0.000 0.424 269 I N 3.728 124.455 120.570 0.261 0.000 2.439 269 I HA 0.450 4.620 4.170 0.000 0.000 0.285 269 I C 0.056 176.163 176.117 -0.017 0.000 1.021 269 I CA -0.170 61.141 61.300 0.018 0.000 1.091 269 I CB 2.116 40.009 38.000 -0.180 0.000 1.242 269 I HN 0.737 nan 8.210 nan 0.000 0.439 270 S N 6.764 122.430 115.700 -0.057 0.000 2.525 270 S HA 0.805 5.275 4.470 0.000 0.000 0.290 270 S C -0.568 173.996 174.600 -0.060 0.000 1.152 270 S CA -0.826 57.348 58.200 -0.044 0.000 1.072 270 S CB 1.772 64.973 63.200 0.002 0.000 1.027 270 S HN 0.544 nan 8.310 nan 0.000 0.500 271 M N 2.848 122.425 119.600 -0.038 0.000 2.106 271 M HA 0.381 4.861 4.480 0.000 0.000 0.288 271 M C 1.204 177.490 176.300 -0.023 0.000 0.941 271 M CA -0.800 54.468 55.300 -0.053 0.000 0.934 271 M CB 2.124 34.692 32.600 -0.054 0.000 1.551 271 M HN 0.960 nan 8.290 nan 0.000 0.437 272 G N 2.711 111.497 108.800 -0.025 0.000 2.432 272 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 272 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 272 G C 1.214 176.109 174.900 -0.008 0.000 1.135 272 G CA 0.726 45.820 45.100 -0.010 0.000 0.767 272 G HN 0.676 nan 8.290 nan 0.000 0.550 273 M N 0.025 119.615 119.600 -0.017 0.000 2.202 273 M HA 0.018 4.498 4.480 0.000 0.000 0.262 273 M C 2.437 178.737 176.300 0.001 0.000 1.063 273 M CA 0.922 56.216 55.300 -0.010 0.000 1.097 273 M CB -0.358 32.232 32.600 -0.017 0.000 1.382 273 M HN 0.194 nan 8.290 nan 0.000 0.413 274 L N -0.472 120.752 121.223 0.002 0.000 2.187 274 L HA -0.203 4.137 4.340 0.000 0.000 0.213 274 L C 2.454 179.337 176.870 0.021 0.000 1.100 274 L CA 1.723 56.570 54.840 0.012 0.000 0.765 274 L CB -0.986 41.081 42.059 0.013 0.000 0.904 274 L HN 0.484 nan 8.230 nan 0.000 0.437 275 T N -6.005 108.561 114.554 0.020 0.000 2.978 275 T HA 0.026 4.376 4.350 0.000 0.000 0.248 275 T C 1.683 176.400 174.700 0.028 0.000 1.018 275 T CA -0.174 61.944 62.100 0.030 0.000 1.026 275 T CB 0.217 69.101 68.868 0.027 0.000 1.032 275 T HN 0.213 nan 8.240 nan 0.000 0.485 276 Q N 0.810 120.620 119.800 0.016 0.000 2.354 276 Q HA 0.441 4.781 4.340 0.000 0.000 0.203 276 Q C 1.220 177.225 176.000 0.009 0.000 0.933 276 Q CA 0.742 56.551 55.803 0.011 0.000 0.901 276 Q CB 0.373 29.113 28.738 0.004 0.000 1.007 276 Q HN 0.628 nan 8.270 nan 0.000 0.495 277 A N 0.069 122.895 122.820 0.010 0.000 2.676 277 A HA 0.574 4.894 4.320 0.000 0.000 0.258 277 A C -0.431 177.160 177.584 0.012 0.000 0.898 277 A CA -0.325 51.717 52.037 0.007 0.000 1.087 277 A CB 0.522 19.523 19.000 0.002 0.000 1.214 277 A HN 0.122 nan 8.150 nan 0.000 0.474 278 A N 1.523 124.355 122.820 0.020 0.000 2.253 278 A HA 0.704 5.024 4.320 0.000 0.000 0.316 278 A C -2.624 174.977 177.584 0.029 0.000 1.327 278 A CA -1.316 50.736 52.037 0.026 0.000 0.917 278 A CB -0.173 18.849 19.000 0.035 0.000 1.162 278 A HN 0.259 nan 8.150 nan 0.000 0.535 279 P HA 0.339 nan 4.420 nan 0.000 0.268 279 P C 0.190 177.511 177.300 0.035 0.000 1.205 279 P CA 0.005 63.118 63.100 0.021 0.000 0.771 279 P CB 0.810 32.517 31.700 0.012 0.000 0.858 280 A N 3.618 126.463 122.820 0.042 0.000 2.483 280 A HA 0.208 4.528 4.320 0.000 0.000 0.238 280 A C 0.314 177.931 177.584 0.055 0.000 1.070 280 A CA -0.237 51.843 52.037 0.072 0.000 0.770 280 A CB -0.356 18.689 19.000 0.075 0.000 1.008 280 A HN 0.542 nan 8.150 nan 0.000 0.497 281 L N 0.976 122.245 121.223 0.076 0.000 2.453 281 L HA 0.190 4.530 4.340 0.000 0.000 0.261 281 L C 0.196 177.011 176.870 -0.091 0.000 1.179 281 L CA -0.527 54.279 54.840 -0.057 0.000 0.813 281 L CB 0.540 42.503 42.059 -0.160 0.000 1.110 281 L HN 0.709 nan 8.230 nan 0.000 0.466 282 D N 1.436 121.714 120.400 -0.203 0.000 2.347 282 D HA 0.339 4.979 4.640 0.000 0.000 0.235 282 D C -1.062 175.094 176.300 -0.240 0.000 1.149 282 D CA 0.099 54.029 54.000 -0.115 0.000 0.850 282 D CB 0.203 40.962 40.800 -0.068 0.000 1.061 282 D HN 0.082 nan 8.370 nan 0.000 0.487 283 F N 1.259 121.289 119.950 0.134 0.000 2.561 283 F HA 0.451 4.978 4.527 0.000 0.000 0.321 283 F C 0.720 176.634 175.800 0.191 0.000 1.065 283 F CA -0.771 57.336 58.000 0.177 0.000 0.934 283 F CB 1.994 41.110 39.000 0.194 0.000 1.215 283 F HN 0.214 nan 8.300 nan 0.000 0.471 284 S N 2.022 117.993 115.700 0.453 0.000 2.599 284 S HA 0.818 5.288 4.470 0.000 0.000 0.287 284 S C -1.765 173.080 174.600 0.408 0.000 1.105 284 S CA -0.784 57.636 58.200 0.367 0.000 0.899 284 S CB 2.071 65.440 63.200 0.281 0.000 1.100 284 S HN 0.589 nan 8.310 nan 0.000 0.482 285 L N 1.699 123.121 121.223 0.331 0.000 2.343 285 L HA 0.618 4.958 4.340 0.000 0.000 0.278 285 L C -1.145 175.892 176.870 0.279 0.000 0.996 285 L CA -0.225 54.793 54.840 0.298 0.000 0.831 285 L CB 1.267 43.484 42.059 0.263 0.000 1.232 285 L HN 0.723 nan 8.230 nan 0.000 0.413 286 K N 6.150 126.756 120.400 0.344 0.000 2.394 286 K HA 0.370 4.690 4.320 0.000 0.000 0.260 286 K C -0.789 176.001 176.600 0.316 0.000 0.967 286 K CA -0.788 55.696 56.287 0.329 0.000 0.855 286 K CB 2.252 35.001 32.500 0.416 0.000 1.101 286 K HN 0.582 nan 8.250 nan 0.000 0.433 287 L N 4.226 125.557 121.223 0.180 0.000 2.490 287 L HA 0.099 4.439 4.340 0.000 0.000 0.274 287 L C -0.199 176.780 176.870 0.181 0.000 1.201 287 L CA 0.275 55.157 54.840 0.071 0.000 0.869 287 L CB 0.044 42.114 42.059 0.018 0.000 1.123 287 L HN 0.509 nan 8.230 nan 0.000 0.484 288 F N 0.000 119.993 119.950 0.072 0.000 2.286 288 F HA 0.000 4.527 4.527 0.000 0.000 0.279 288 F CA 0.000 58.045 58.000 0.074 0.000 1.383 288 F CB 0.000 39.060 39.000 0.100 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574