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 1aqk_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGV VQPGRSLRLS cAASGFTFNN YAIHWVRQAP GKGLEWVAFI DATA SEQUENCE SYDGSKNYYA DSVKGRFTIS RDNSKNTLFL QMNSLRPEDT AIYYcARVLF DATA SEQUENCE QQLVLYAPFD IWGQGTMVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPQPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKKV EPKSC 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.153 176.094 0.099 0.000 1.182 2 V CA 0.000 62.375 62.300 0.125 0.000 1.235 2 V CB 0.000 31.831 31.823 0.014 0.000 1.184 3 Q N 3.522 123.418 119.800 0.159 0.000 2.468 3 Q HA 0.642 4.981 4.340 -0.000 0.000 0.263 3 Q C -2.509 173.569 176.000 0.129 0.000 0.979 3 Q CA -0.662 55.206 55.803 0.107 0.000 0.932 3 Q CB 2.364 31.146 28.738 0.073 0.000 1.462 3 Q HN 0.750 nan 8.270 nan 0.000 0.403 4 L N 3.183 124.460 121.223 0.090 0.000 2.341 4 L HA 0.734 5.074 4.340 -0.000 0.000 0.278 4 L C -0.976 175.921 176.870 0.045 0.000 1.005 4 L CA -1.010 53.866 54.840 0.061 0.000 0.818 4 L CB 2.111 44.192 42.059 0.037 0.000 1.259 4 L HN 0.411 nan 8.230 nan 0.000 0.418 5 V N 2.527 122.451 119.914 0.018 0.000 2.447 5 V HA 0.267 4.387 4.120 -0.000 0.000 0.292 5 V C -0.510 175.607 176.094 0.039 0.000 1.021 5 V CA -0.785 61.535 62.300 0.034 0.000 0.850 5 V CB 1.871 33.707 31.823 0.021 0.000 1.005 5 V HN 0.687 nan 8.190 nan 0.000 0.426 6 E N 2.083 122.334 120.200 0.085 0.000 2.349 6 E HA 0.762 5.111 4.350 -0.000 0.000 0.265 6 E C -0.278 176.395 176.600 0.122 0.000 1.064 6 E CA -0.118 56.374 56.400 0.154 0.000 0.886 6 E CB 1.403 31.249 29.700 0.243 0.000 1.036 6 E HN 0.607 nan 8.360 nan 0.000 0.413 7 S N -0.242 115.540 115.700 0.136 0.000 2.596 7 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 7 S C 0.118 174.755 174.600 0.061 0.000 1.155 7 S CA -0.302 57.946 58.200 0.080 0.000 0.827 7 S CB 1.797 65.034 63.200 0.062 0.000 1.130 7 S HN 0.861 nan 8.310 nan 0.000 0.467 8 G N 0.402 109.215 108.800 0.021 0.000 2.144 8 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.218 8 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.218 8 G C 0.374 175.243 174.900 -0.052 0.000 0.988 8 G CA -0.078 45.013 45.100 -0.015 0.000 0.659 8 G HN 1.073 nan 8.290 nan 0.000 0.522 9 G N -0.799 107.979 108.800 -0.037 0.000 2.580 9 G HA2 0.884 4.843 3.960 -0.000 0.000 0.278 9 G HA3 0.884 4.843 3.960 -0.000 0.000 0.278 9 G C 0.519 175.397 174.900 -0.038 0.000 1.212 9 G CA 0.489 45.556 45.100 -0.055 0.000 0.939 9 G HN 1.688 nan 8.290 nan 0.000 0.513 10 G N -2.379 106.402 108.800 -0.032 0.000 2.324 10 G HA2 0.458 4.417 3.960 -0.000 0.000 0.293 10 G HA3 0.458 4.417 3.960 -0.000 0.000 0.293 10 G C -1.375 173.526 174.900 0.002 0.000 1.297 10 G CA -0.263 44.826 45.100 -0.019 0.000 0.853 10 G HN 1.021 nan 8.290 nan 0.000 0.535 11 V N -0.125 119.803 119.914 0.022 0.000 2.649 11 V HA 0.667 4.787 4.120 -0.000 0.000 0.292 11 V C 0.386 176.525 176.094 0.074 0.000 1.055 11 V CA -0.246 62.101 62.300 0.078 0.000 1.023 11 V CB 0.885 32.779 31.823 0.117 0.000 0.992 11 V HN 0.946 nan 8.190 nan 0.000 0.480 12 V N 2.800 122.766 119.914 0.086 0.000 3.178 12 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 12 V C -1.087 175.041 176.094 0.057 0.000 1.262 12 V CA -1.120 61.210 62.300 0.049 0.000 1.030 12 V CB 2.229 34.057 31.823 0.009 0.000 1.074 12 V HN 0.757 nan 8.190 nan 0.000 0.438 13 Q N 1.158 120.976 119.800 0.031 0.000 2.230 13 Q HA 0.494 4.833 4.340 -0.000 0.000 0.248 13 Q C -2.680 173.327 176.000 0.012 0.000 0.915 13 Q CA -2.380 53.435 55.803 0.020 0.000 0.900 13 Q CB 0.702 29.444 28.738 0.006 0.000 1.229 13 Q HN 0.412 nan 8.270 nan 0.000 0.439 14 P HA -0.027 nan 4.420 nan 0.000 0.266 14 P C 0.804 178.107 177.300 0.004 0.000 1.193 14 P CA 1.232 64.340 63.100 0.012 0.000 0.770 14 P CB 0.282 31.986 31.700 0.007 0.000 0.836 15 G N 1.220 110.024 108.800 0.006 0.000 2.267 15 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 15 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 15 G C 0.499 175.393 174.900 -0.010 0.000 0.998 15 G CA -0.023 45.076 45.100 -0.001 0.000 0.620 15 G HN 0.612 nan 8.290 nan 0.000 0.529 16 R N 0.313 120.804 120.500 -0.014 0.000 2.611 16 R HA 0.716 5.055 4.340 -0.000 0.000 0.243 16 R C -0.129 176.142 176.300 -0.048 0.000 1.260 16 R CA 0.070 56.153 56.100 -0.028 0.000 1.095 16 R CB 0.201 30.485 30.300 -0.027 0.000 1.259 16 R HN 0.206 nan 8.270 nan 0.000 0.575 17 S N -0.323 115.336 115.700 -0.068 0.000 2.568 17 S HA 0.641 5.111 4.470 -0.000 0.000 0.293 17 S C -1.378 173.143 174.600 -0.130 0.000 1.089 17 S CA -0.676 57.460 58.200 -0.107 0.000 0.945 17 S CB 1.617 64.757 63.200 -0.101 0.000 1.077 17 S HN 0.317 nan 8.310 nan 0.000 0.485 18 L N 1.884 122.992 121.223 -0.192 0.000 2.505 18 L HA 0.606 4.946 4.340 -0.000 0.000 0.259 18 L C -1.108 175.608 176.870 -0.256 0.000 0.952 18 L CA -0.348 54.373 54.840 -0.197 0.000 0.840 18 L CB 2.066 43.996 42.059 -0.215 0.000 1.358 18 L HN 0.709 nan 8.230 nan 0.000 0.409 19 R N 3.754 124.132 120.500 -0.204 0.000 2.360 19 R HA 0.773 5.112 4.340 -0.000 0.000 0.318 19 R C -1.516 174.697 176.300 -0.145 0.000 0.950 19 R CA -0.436 55.547 56.100 -0.195 0.000 0.837 19 R CB 0.826 31.037 30.300 -0.149 0.000 1.165 19 R HN 0.708 nan 8.270 nan 0.000 0.458 20 L N 2.489 123.587 121.223 -0.209 0.000 2.375 20 L HA 0.577 4.917 4.340 -0.000 0.000 0.268 20 L C 0.136 177.087 176.870 0.136 0.000 1.058 20 L CA -0.724 54.049 54.840 -0.112 0.000 0.803 20 L CB 1.795 43.642 42.059 -0.354 0.000 1.212 20 L HN 0.757 nan 8.230 nan 0.000 0.451 21 S N -0.232 115.610 115.700 0.237 0.000 2.599 21 S HA 0.638 5.108 4.470 -0.000 0.000 0.287 21 S C -1.068 173.690 174.600 0.264 0.000 1.105 21 S CA -0.821 57.544 58.200 0.275 0.000 0.899 21 S CB 1.975 65.296 63.200 0.202 0.000 1.100 21 S HN 0.741 nan 8.310 nan 0.000 0.482 22 c N 2.247 120.904 118.600 0.096 0.000 2.522 22 c HA 0.833 5.403 4.570 -0.000 0.000 0.344 22 c C -0.095 173.885 174.090 -0.184 0.000 1.104 22 c CA 0.106 56.409 56.329 -0.043 0.000 1.317 22 c CB -0.275 42.089 42.510 -0.243 0.000 1.896 22 c HN 1.255 nan 8.230 nan 0.000 0.443 23 A N 4.607 127.327 122.820 -0.167 0.000 2.304 23 A HA 0.891 5.211 4.320 -0.000 0.000 0.323 23 A C 0.092 177.546 177.584 -0.215 0.000 1.195 23 A CA 0.086 51.969 52.037 -0.257 0.000 0.826 23 A CB 1.017 19.915 19.000 -0.170 0.000 1.184 23 A HN 1.818 nan 8.150 nan 0.000 0.496 24 A N 1.787 124.401 122.820 -0.342 0.000 2.294 24 A HA 0.887 5.207 4.320 -0.000 0.000 0.330 24 A C 0.306 177.741 177.584 -0.250 0.000 1.133 24 A CA 0.163 52.073 52.037 -0.212 0.000 0.836 24 A CB 0.708 19.489 19.000 -0.365 0.000 1.190 24 A HN 2.183 nan 8.150 nan 0.000 0.492 25 S N -0.908 114.713 115.700 -0.132 0.000 2.570 25 S HA 0.688 5.157 4.470 -0.000 0.000 0.270 25 S C 0.394 175.000 174.600 0.009 0.000 1.149 25 S CA 0.245 58.374 58.200 -0.117 0.000 0.837 25 S CB 1.065 64.227 63.200 -0.063 0.000 1.124 25 S HN 2.658 nan 8.310 nan 0.000 0.465 26 G N 0.223 109.028 108.800 0.008 0.000 2.199 26 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.254 26 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.254 26 G C -0.156 174.886 174.900 0.237 0.000 0.982 26 G CA 0.732 45.907 45.100 0.125 0.000 0.632 26 G HN 2.035 nan 8.290 nan 0.000 0.529 27 F N -1.934 118.037 119.950 0.036 0.000 2.745 27 F HA 0.748 5.276 4.527 0.001 0.000 0.316 27 F C -0.173 175.708 175.800 0.136 0.000 1.155 27 F CA -0.893 57.149 58.000 0.071 0.000 0.937 27 F CB 0.616 39.624 39.000 0.014 0.000 1.361 27 F HN -0.030 nan 8.300 nan 0.000 0.472 28 T N 3.255 117.942 114.554 0.222 0.000 2.987 28 T HA 0.088 4.437 4.350 -0.000 0.000 0.288 28 T C 0.724 175.575 174.700 0.252 0.000 0.981 28 T CA 0.041 62.235 62.100 0.157 0.000 1.031 28 T CB -0.674 68.319 68.868 0.208 0.000 0.976 28 T HN 0.580 nan 8.240 nan 0.000 0.612 29 F N 3.992 123.779 119.950 -0.271 0.000 2.154 29 F HA -0.217 4.309 4.527 -0.003 0.000 0.301 29 F C 1.713 177.628 175.800 0.192 0.000 1.087 29 F CA 1.550 59.492 58.000 -0.097 0.000 1.274 29 F CB -0.141 38.697 39.000 -0.270 0.000 1.009 29 F HN 0.413 nan 8.300 nan 0.000 0.485 30 N N 0.545 119.317 118.700 0.120 0.000 2.573 30 N HA -0.148 4.592 4.740 -0.000 0.000 0.187 30 N C 0.688 176.270 175.510 0.120 0.000 1.107 30 N CA 1.191 54.261 53.050 0.032 0.000 0.918 30 N CB -0.883 37.663 38.487 0.099 0.000 0.966 30 N HN 0.573 nan 8.380 nan 0.000 0.448 31 N N -1.055 117.738 118.700 0.154 0.000 2.280 31 N HA 0.069 4.809 4.740 -0.000 0.000 0.192 31 N C -0.799 174.602 175.510 -0.183 0.000 1.109 31 N CA -0.011 53.030 53.050 -0.016 0.000 0.855 31 N CB 0.349 38.737 38.487 -0.164 0.000 0.974 31 N HN 0.133 nan 8.380 nan 0.000 0.482 32 Y N 0.033 120.373 120.300 0.066 0.000 2.545 32 Y HA 0.581 5.130 4.550 -0.001 0.000 0.348 32 Y C -0.212 175.710 175.900 0.038 0.000 1.002 32 Y CA -1.524 56.616 58.100 0.068 0.000 1.039 32 Y CB 1.226 39.750 38.460 0.106 0.000 1.271 32 Y HN -0.213 nan 8.280 nan 0.000 0.467 33 A N 3.287 126.286 122.820 0.298 0.000 2.351 33 A HA 0.747 5.067 4.320 -0.000 0.000 0.257 33 A C -0.669 177.087 177.584 0.286 0.000 1.087 33 A CA -0.208 51.996 52.037 0.278 0.000 0.798 33 A CB 0.072 19.331 19.000 0.431 0.000 1.033 33 A HN 0.573 nan 8.150 nan 0.000 0.488 34 I N 1.072 121.770 120.570 0.214 0.000 2.730 34 I HA 0.450 4.620 4.170 -0.000 0.000 0.298 34 I C -0.450 175.785 176.117 0.197 0.000 1.089 34 I CA -0.286 61.121 61.300 0.178 0.000 1.041 34 I CB 1.760 39.779 38.000 0.032 0.000 1.235 34 I HN 0.736 nan 8.210 nan 0.000 0.423 35 H N 2.026 121.074 119.070 -0.037 0.000 2.894 35 H HA 0.409 4.965 4.556 0.000 0.000 0.368 35 H C -1.644 173.537 175.328 -0.246 0.000 1.181 35 H CA -0.534 55.529 56.048 0.024 0.000 1.146 35 H CB 2.850 32.655 29.762 0.073 0.000 1.839 35 H HN 0.497 nan 8.280 nan 0.000 0.557 36 W N 1.052 122.391 121.300 0.066 0.000 2.666 36 W HA 0.515 5.173 4.660 -0.002 0.000 0.334 36 W C -0.795 175.716 176.519 -0.013 0.000 1.051 36 W CA -0.431 56.944 57.345 0.051 0.000 1.224 36 W CB 1.734 31.259 29.460 0.108 0.000 1.405 36 W HN 0.132 nan 8.180 nan 0.000 0.513 37 V N 3.260 123.396 119.914 0.370 0.000 3.007 37 V HA 0.666 4.786 4.120 -0.000 0.000 0.311 37 V C -0.426 175.862 176.094 0.323 0.000 1.120 37 V CA -1.336 61.149 62.300 0.309 0.000 0.980 37 V CB 2.202 34.228 31.823 0.338 0.000 1.033 37 V HN 0.612 nan 8.190 nan 0.000 0.429 38 R N 2.380 122.967 120.500 0.146 0.000 2.808 38 R HA 0.826 5.165 4.340 -0.000 0.000 0.272 38 R C -1.331 174.974 176.300 0.008 0.000 0.995 38 R CA -0.960 55.065 56.100 -0.125 0.000 0.917 38 R CB 2.310 32.195 30.300 -0.692 0.000 1.217 38 R HN 0.645 nan 8.270 nan 0.000 0.471 39 Q N 1.990 121.765 119.800 -0.042 0.000 2.294 39 Q HA 0.529 4.868 4.340 -0.000 0.000 0.264 39 Q C -1.404 174.592 176.000 -0.007 0.000 0.992 39 Q CA -0.555 55.270 55.803 0.036 0.000 0.747 39 Q CB 2.153 30.975 28.738 0.140 0.000 1.262 39 Q HN 0.852 nan 8.270 nan 0.000 0.452 40 A N 4.449 127.271 122.820 0.005 0.000 2.327 40 A HA 0.593 4.913 4.320 -0.000 0.000 0.255 40 A C -2.292 175.317 177.584 0.042 0.000 1.099 40 A CA -1.172 50.880 52.037 0.024 0.000 0.801 40 A CB -0.225 18.795 19.000 0.034 0.000 1.062 40 A HN 0.662 nan 8.150 nan 0.000 0.496 41 P HA 0.303 nan 4.420 nan 0.000 0.271 41 P C 0.805 178.136 177.300 0.052 0.000 1.233 41 P CA 1.518 64.653 63.100 0.058 0.000 0.764 41 P CB 0.644 32.388 31.700 0.073 0.000 0.825 42 G N 1.989 110.819 108.800 0.050 0.000 2.184 42 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 42 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 42 G C 0.307 175.231 174.900 0.041 0.000 0.975 42 G CA 0.393 45.520 45.100 0.044 0.000 0.642 42 G HN 0.519 nan 8.290 nan 0.000 0.536 43 K N -0.045 120.381 120.400 0.043 0.000 2.267 43 K HA 0.679 4.999 4.320 -0.000 0.000 0.236 43 K C 1.152 177.781 176.600 0.048 0.000 1.030 43 K CA 0.209 56.522 56.287 0.044 0.000 0.930 43 K CB 0.941 33.468 32.500 0.044 0.000 1.182 43 K HN 0.328 nan 8.250 nan 0.000 0.474 44 G N -0.033 108.798 108.800 0.052 0.000 2.543 44 G HA2 0.360 4.320 3.960 -0.000 0.000 0.290 44 G HA3 0.360 4.320 3.960 -0.000 0.000 0.290 44 G C -0.638 174.309 174.900 0.079 0.000 1.310 44 G CA -0.804 44.331 45.100 0.058 0.000 1.025 44 G HN 0.396 nan 8.290 nan 0.000 0.502 45 L N 0.060 121.339 121.223 0.093 0.000 2.456 45 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 45 L C 0.510 177.479 176.870 0.165 0.000 1.189 45 L CA 0.312 55.235 54.840 0.139 0.000 0.846 45 L CB 0.747 42.895 42.059 0.148 0.000 1.111 45 L HN 0.548 nan 8.230 nan 0.000 0.475 46 E N 2.692 123.005 120.200 0.188 0.000 2.241 46 E HA 0.123 4.473 4.350 -0.000 0.000 0.263 46 E C -1.539 175.234 176.600 0.287 0.000 0.882 46 E CA -0.817 55.709 56.400 0.210 0.000 0.769 46 E CB 1.264 31.042 29.700 0.131 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 5.510 126.914 121.300 0.173 0.000 2.253 47 W HA 0.182 4.842 4.660 -0.000 0.000 0.322 47 W C -0.265 176.384 176.519 0.218 0.000 1.342 47 W CA 0.039 57.512 57.345 0.213 0.000 1.218 47 W CB 1.025 30.634 29.460 0.248 0.000 1.205 47 W HN 0.397 nan 8.180 nan 0.000 0.551 48 V N 4.738 124.383 119.914 -0.447 0.000 2.743 48 V HA 0.487 4.606 4.120 -0.000 0.000 0.237 48 V C 0.745 176.404 176.094 -0.724 0.000 1.113 48 V CA 1.044 63.119 62.300 -0.375 0.000 1.141 48 V CB -0.311 31.539 31.823 0.045 0.000 0.873 48 V HN 0.720 nan 8.190 nan 0.000 0.486 49 A N -0.322 122.020 122.820 -0.797 0.000 2.564 49 A HA 0.774 5.093 4.320 -0.000 0.000 0.291 49 A C -1.883 175.631 177.584 -0.117 0.000 1.102 49 A CA -0.285 51.419 52.037 -0.554 0.000 0.660 49 A CB 1.685 20.597 19.000 -0.146 0.000 1.283 49 A HN 0.604 nan 8.150 nan 0.000 0.430 50 F N -0.507 119.344 119.950 -0.165 0.000 2.668 50 F HA 0.851 5.379 4.527 0.002 0.000 0.309 50 F C -1.722 174.019 175.800 -0.097 0.000 1.117 50 F CA -1.105 56.798 58.000 -0.161 0.000 0.951 50 F CB 1.105 39.844 39.000 -0.435 0.000 1.323 50 F HN 0.763 nan 8.300 nan 0.000 0.451 51 I N 3.133 123.259 120.570 -0.741 0.000 2.619 51 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 51 I C -0.473 175.221 176.117 -0.704 0.000 1.100 51 I CA -0.658 60.144 61.300 -0.830 0.000 1.043 51 I CB 2.388 40.204 38.000 -0.308 0.000 1.239 51 I HN 0.979 nan 8.210 nan 0.000 0.420 52 S N 5.169 120.503 115.700 -0.611 0.000 2.596 52 S HA 0.003 4.473 4.470 -0.000 0.000 0.260 52 S C 0.988 175.541 174.600 -0.079 0.000 1.336 52 S CA 0.002 58.103 58.200 -0.165 0.000 0.993 52 S CB 0.330 63.500 63.200 -0.051 0.000 0.923 52 S HN 0.727 nan 8.310 nan 0.000 0.567 53 Y N 0.824 121.083 120.300 -0.069 0.000 2.207 53 Y HA -0.094 4.457 4.550 0.002 0.000 0.287 53 Y C 1.303 177.130 175.900 -0.123 0.000 1.156 53 Y CA 1.545 59.582 58.100 -0.106 0.000 1.182 53 Y CB -1.219 37.194 38.460 -0.077 0.000 0.979 53 Y HN 0.682 nan 8.280 nan 0.000 0.521 54 D N -1.423 118.445 120.400 -0.886 0.000 2.369 54 D HA 0.221 4.861 4.640 -0.000 0.000 0.211 54 D C 1.797 177.898 176.300 -0.332 0.000 1.077 54 D CA 0.323 53.932 54.000 -0.651 0.000 0.842 54 D CB -0.093 40.199 40.800 -0.847 0.000 0.947 54 D HN 0.569 nan 8.370 nan 0.000 0.509 55 G N 0.547 109.183 108.800 -0.272 0.000 2.162 55 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 55 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 55 G C 1.183 175.995 174.900 -0.146 0.000 0.976 55 G CA 0.861 45.860 45.100 -0.169 0.000 0.655 55 G HN 0.674 nan 8.290 nan 0.000 0.533 56 S N -1.120 114.475 115.700 -0.176 0.000 2.489 56 S HA 0.270 4.740 4.470 -0.000 0.000 0.228 56 S C 0.937 175.483 174.600 -0.091 0.000 0.995 56 S CA 1.459 59.591 58.200 -0.113 0.000 0.934 56 S CB 0.503 63.637 63.200 -0.110 0.000 0.771 56 S HN 0.679 nan 8.310 nan 0.000 0.522 57 K N 1.801 122.117 120.400 -0.139 0.000 2.385 57 K HA 0.391 4.711 4.320 -0.000 0.000 0.248 57 K C -1.522 174.899 176.600 -0.298 0.000 0.955 57 K CA -0.635 55.576 56.287 -0.127 0.000 0.816 57 K CB 1.561 34.039 32.500 -0.036 0.000 1.250 57 K HN 0.593 nan 8.250 nan 0.000 0.434 58 N N 1.286 119.884 118.700 -0.171 0.000 3.046 58 N HA 0.301 5.040 4.740 -0.000 0.000 0.243 58 N C -1.892 173.673 175.510 0.092 0.000 1.452 58 N CA -0.651 52.230 53.050 -0.281 0.000 0.882 58 N CB 1.406 39.694 38.487 -0.332 0.000 1.425 58 N HN 0.426 nan 8.380 nan 0.000 0.517 59 Y N -0.458 119.705 120.300 -0.229 0.000 2.641 59 Y HA 0.534 5.083 4.550 -0.001 0.000 0.333 59 Y C -1.962 173.757 175.900 -0.303 0.000 1.174 59 Y CA -0.835 57.251 58.100 -0.025 0.000 1.057 59 Y CB 1.345 40.104 38.460 0.498 0.000 1.322 59 Y HN 0.646 nan 8.280 nan 0.000 0.457 60 Y N 1.355 121.347 120.300 -0.513 0.000 2.545 60 Y HA 0.776 5.325 4.550 -0.002 0.000 0.348 60 Y C 0.089 175.794 175.900 -0.325 0.000 1.002 60 Y CA -1.015 56.857 58.100 -0.380 0.000 1.039 60 Y CB 1.742 40.037 38.460 -0.274 0.000 1.271 60 Y HN 0.750 nan 8.280 nan 0.000 0.467 61 A N 1.184 123.970 122.820 -0.057 0.000 2.445 61 A HA 0.135 4.455 4.320 -0.000 0.000 0.242 61 A C 0.852 178.446 177.584 0.016 0.000 1.075 61 A CA -0.146 51.948 52.037 0.095 0.000 0.777 61 A CB 0.094 19.134 19.000 0.067 0.000 1.013 61 A HN 0.896 nan 8.150 nan 0.000 0.493 62 D N 1.181 121.612 120.400 0.052 0.000 2.221 62 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 62 D C 1.954 178.229 176.300 -0.043 0.000 0.982 62 D CA 1.895 55.902 54.000 0.011 0.000 0.857 62 D CB -0.109 40.721 40.800 0.049 0.000 0.934 62 D HN 0.680 nan 8.370 nan 0.000 0.475 63 S N 0.015 115.683 115.700 -0.054 0.000 2.607 63 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 63 S C 1.677 176.126 174.600 -0.252 0.000 0.969 63 S CA 0.491 58.626 58.200 -0.109 0.000 0.927 63 S CB 0.088 63.248 63.200 -0.068 0.000 0.772 63 S HN 0.243 nan 8.310 nan 0.000 0.533 64 V N -4.033 115.692 119.914 -0.315 0.000 3.392 64 V HA 0.459 4.579 4.120 -0.000 0.000 0.285 64 V C 0.156 175.993 176.094 -0.429 0.000 1.582 64 V CA -0.710 61.235 62.300 -0.592 0.000 1.034 64 V CB -0.739 30.477 31.823 -1.012 0.000 0.846 64 V HN 0.146 nan 8.190 nan 0.000 0.431 65 K N 1.717 121.953 120.400 -0.273 0.000 2.530 65 K HA 0.353 4.673 4.320 -0.000 0.000 0.280 65 K C 1.446 177.897 176.600 -0.248 0.000 1.004 65 K CA 1.753 57.882 56.287 -0.263 0.000 1.071 65 K CB 0.135 32.560 32.500 -0.126 0.000 0.876 65 K HN 0.894 nan 8.250 nan 0.000 0.487 66 G N 3.108 111.737 108.800 -0.286 0.000 2.267 66 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 66 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 66 G C 0.893 175.712 174.900 -0.134 0.000 0.998 66 G CA 0.613 45.606 45.100 -0.178 0.000 0.620 66 G HN 0.692 nan 8.290 nan 0.000 0.529 67 R N -1.341 119.081 120.500 -0.130 0.000 2.250 67 R HA 0.389 4.729 4.340 -0.000 0.000 0.194 67 R C 0.106 176.562 176.300 0.261 0.000 0.927 67 R CA 0.181 56.307 56.100 0.043 0.000 1.052 67 R CB 0.382 30.716 30.300 0.057 0.000 1.055 67 R HN 0.262 nan 8.270 nan 0.000 0.537 68 F N 0.361 120.151 119.950 -0.267 0.000 2.492 68 F HA 0.443 4.970 4.527 -0.000 0.000 0.327 68 F C 0.177 175.795 175.800 -0.303 0.000 1.079 68 F CA -1.113 56.745 58.000 -0.236 0.000 0.967 68 F CB 2.103 41.002 39.000 -0.169 0.000 1.169 68 F HN -0.336 nan 8.300 nan 0.000 0.472 69 T N 4.066 118.653 114.554 0.054 0.000 2.928 69 T HA 0.492 4.842 4.350 -0.000 0.000 0.296 69 T C -0.755 174.081 174.700 0.227 0.000 1.000 69 T CA -0.402 61.780 62.100 0.136 0.000 0.989 69 T CB 1.473 70.367 68.868 0.043 0.000 1.005 69 T HN 0.497 nan 8.240 nan 0.000 0.442 70 I N 3.382 124.174 120.570 0.369 0.000 2.498 70 I HA 0.766 4.935 4.170 -0.000 0.000 0.301 70 I C -0.282 175.959 176.117 0.206 0.000 0.984 70 I CA -0.025 61.432 61.300 0.262 0.000 1.204 70 I CB 1.071 39.211 38.000 0.234 0.000 1.362 70 I HN 0.795 nan 8.210 nan 0.000 0.471 71 S N 6.578 122.426 115.700 0.246 0.000 2.567 71 S HA 0.680 5.150 4.470 -0.000 0.000 0.270 71 S C -1.165 173.605 174.600 0.283 0.000 1.152 71 S CA -1.064 57.272 58.200 0.228 0.000 0.835 71 S CB 1.937 65.272 63.200 0.226 0.000 1.115 71 S HN 0.900 nan 8.310 nan 0.000 0.459 72 R N 0.292 120.925 120.500 0.222 0.000 2.808 72 R HA 0.745 5.084 4.340 -0.000 0.000 0.272 72 R C -2.051 174.388 176.300 0.231 0.000 0.995 72 R CA -0.804 55.429 56.100 0.223 0.000 0.917 72 R CB 1.386 31.817 30.300 0.218 0.000 1.217 72 R HN 0.543 nan 8.270 nan 0.000 0.471 73 D N 0.811 121.335 120.400 0.207 0.000 2.461 73 D HA 0.201 4.840 4.640 -0.000 0.000 0.240 73 D C -0.552 175.861 176.300 0.188 0.000 1.094 73 D CA -0.531 53.585 54.000 0.194 0.000 0.868 73 D CB 0.899 41.826 40.800 0.211 0.000 1.062 73 D HN 0.697 nan 8.370 nan 0.000 0.530 74 N N 1.138 119.946 118.700 0.180 0.000 2.567 74 N HA -0.085 4.654 4.740 -0.000 0.000 0.195 74 N C 0.869 176.452 175.510 0.122 0.000 1.242 74 N CA 0.086 53.250 53.050 0.190 0.000 0.884 74 N CB 0.311 38.865 38.487 0.112 0.000 1.007 74 N HN 0.262 nan 8.380 nan 0.000 0.450 75 S N -0.810 114.942 115.700 0.087 0.000 2.593 75 S HA 0.272 4.742 4.470 -0.000 0.000 0.236 75 S C 0.757 175.370 174.600 0.022 0.000 0.991 75 S CA -0.360 57.871 58.200 0.051 0.000 0.963 75 S CB 0.440 63.666 63.200 0.043 0.000 0.865 75 S HN 0.065 nan 8.310 nan 0.000 0.488 76 K N 1.090 121.486 120.400 -0.008 0.000 2.614 76 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 76 K C -0.281 176.184 176.600 -0.225 0.000 1.338 76 K CA -0.218 56.023 56.287 -0.077 0.000 1.066 76 K CB 0.078 32.551 32.500 -0.045 0.000 1.119 76 K HN 0.273 nan 8.250 nan 0.000 0.609 77 N N 1.511 120.024 118.700 -0.312 0.000 2.735 77 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 77 N C -1.242 173.597 175.510 -1.118 0.000 1.083 77 N CA 1.063 53.619 53.050 -0.825 0.000 0.703 77 N CB -0.561 37.625 38.487 -0.501 0.000 1.005 77 N HN 0.133 nan 8.380 nan 0.000 0.550 78 T N 0.643 114.648 114.554 -0.916 0.000 2.912 78 T HA 0.609 4.959 4.350 -0.000 0.000 0.299 78 T C -0.070 174.248 174.700 -0.637 0.000 1.052 78 T CA -0.759 60.877 62.100 -0.774 0.000 0.996 78 T CB 2.452 70.952 68.868 -0.612 0.000 1.070 78 T HN 0.317 nan 8.240 nan 0.000 0.465 79 L N 0.199 121.132 121.223 -0.483 0.000 2.319 79 L HA 0.987 5.326 4.340 -0.000 0.000 0.267 79 L C -1.692 175.013 176.870 -0.275 0.000 1.011 79 L CA -0.910 53.792 54.840 -0.230 0.000 0.818 79 L CB 1.344 43.507 42.059 0.173 0.000 1.316 79 L HN 0.484 nan 8.230 nan 0.000 0.432 80 F N 2.322 122.455 119.950 0.306 0.000 2.576 80 F HA 0.681 5.207 4.527 -0.001 0.000 0.313 80 F C -0.744 175.172 175.800 0.193 0.000 1.078 80 F CA -0.747 57.393 58.000 0.232 0.000 0.921 80 F CB 2.169 41.221 39.000 0.088 0.000 1.232 80 F HN 0.344 nan 8.300 nan 0.000 0.459 81 L N 2.827 124.108 121.223 0.097 0.000 2.377 81 L HA 0.504 4.843 4.340 -0.000 0.000 0.270 81 L C -0.827 175.837 176.870 -0.343 0.000 0.991 81 L CA -0.591 54.058 54.840 -0.319 0.000 0.851 81 L CB 1.245 42.636 42.059 -1.113 0.000 1.218 81 L HN 0.620 nan 8.230 nan 0.000 0.420 82 Q N 5.040 124.698 119.800 -0.236 0.000 2.314 82 Q HA 0.526 4.866 4.340 -0.000 0.000 0.257 82 Q C -1.321 174.420 176.000 -0.433 0.000 0.975 82 Q CA 0.377 56.019 55.803 -0.269 0.000 0.933 82 Q CB 0.874 29.522 28.738 -0.150 0.000 1.195 82 Q HN 0.663 nan 8.270 nan 0.000 0.426 83 M N 4.097 123.355 119.600 -0.570 0.000 2.101 83 M HA 0.418 4.897 4.480 -0.000 0.000 0.340 83 M C -0.742 175.354 176.300 -0.340 0.000 1.057 83 M CA -0.241 54.580 55.300 -0.797 0.000 0.984 83 M CB 1.383 33.342 32.600 -1.067 0.000 1.560 83 M HN 0.584 nan 8.290 nan 0.000 0.435 84 N N 0.247 118.868 118.700 -0.132 0.000 2.362 84 N HA 0.419 5.159 4.740 -0.000 0.000 0.299 84 N C -0.253 175.276 175.510 0.033 0.000 1.170 84 N CA -0.653 52.366 53.050 -0.051 0.000 0.825 84 N CB 1.740 40.205 38.487 -0.037 0.000 1.299 84 N HN 0.738 nan 8.380 nan 0.000 0.502 85 S N 0.430 116.136 115.700 0.009 0.000 3.682 85 S HA -0.169 4.301 4.470 -0.000 0.000 0.354 85 S C -0.127 174.510 174.600 0.060 0.000 1.034 85 S CA -0.141 58.075 58.200 0.027 0.000 1.084 85 S CB -1.656 61.559 63.200 0.025 0.000 0.903 85 S HN 0.432 nan 8.310 nan 0.000 0.470 86 L N 1.725 122.979 121.223 0.052 0.000 2.506 86 L HA 0.264 4.604 4.340 -0.000 0.000 0.281 86 L C 1.323 178.234 176.870 0.067 0.000 1.228 86 L CA 0.339 55.229 54.840 0.084 0.000 0.850 86 L CB 0.222 42.298 42.059 0.029 0.000 1.110 86 L HN 0.437 nan 8.230 nan 0.000 0.496 87 R N 2.576 123.126 120.500 0.083 0.000 2.888 87 R HA 0.368 4.707 4.340 -0.000 0.000 0.266 87 R C -2.098 174.242 176.300 0.066 0.000 1.020 87 R CA -1.927 54.207 56.100 0.057 0.000 0.963 87 R CB 0.598 30.922 30.300 0.041 0.000 1.197 87 R HN 0.238 nan 8.270 nan 0.000 0.481 88 P HA -0.149 nan 4.420 nan 0.000 0.220 88 P C 0.576 177.916 177.300 0.066 0.000 1.148 88 P CA 1.161 64.295 63.100 0.057 0.000 0.803 88 P CB 0.190 31.912 31.700 0.036 0.000 0.782 89 E N -0.723 119.510 120.200 0.055 0.000 2.516 89 E HA -0.102 4.247 4.350 -0.000 0.000 0.199 89 E C 0.364 177.013 176.600 0.082 0.000 1.069 89 E CA 0.725 57.158 56.400 0.055 0.000 0.876 89 E CB -0.720 29.000 29.700 0.033 0.000 0.843 89 E HN 0.320 nan 8.360 nan 0.000 0.530 90 D N 1.213 121.688 120.400 0.125 0.000 2.369 90 D HA 0.034 4.673 4.640 -0.000 0.000 0.211 90 D C -0.172 176.281 176.300 0.255 0.000 1.077 90 D CA 0.142 54.271 54.000 0.214 0.000 0.842 90 D CB 0.400 41.373 40.800 0.290 0.000 0.947 90 D HN -0.013 nan 8.370 nan 0.000 0.509 91 T N 1.563 116.222 114.554 0.175 0.000 2.871 91 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 91 T C 0.214 175.012 174.700 0.163 0.000 0.998 91 T CA 0.198 62.404 62.100 0.177 0.000 1.162 91 T CB 0.798 69.745 68.868 0.132 0.000 0.947 91 T HN 0.179 nan 8.240 nan 0.000 0.536 92 A N 3.670 126.611 122.820 0.203 0.000 2.489 92 A HA 0.570 4.889 4.320 -0.000 0.000 0.293 92 A C -1.371 176.252 177.584 0.065 0.000 1.004 92 A CA -0.904 51.163 52.037 0.049 0.000 0.626 92 A CB 0.591 19.480 19.000 -0.185 0.000 1.345 92 A HN 0.699 nan 8.150 nan 0.000 0.447 93 I N 1.018 121.546 120.570 -0.070 0.000 2.365 93 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 93 I C -1.090 174.870 176.117 -0.262 0.000 1.004 93 I CA -0.129 61.114 61.300 -0.094 0.000 1.311 93 I CB 0.870 38.753 38.000 -0.195 0.000 1.401 93 I HN 0.566 nan 8.210 nan 0.000 0.491 94 Y N 5.810 126.019 120.300 -0.151 0.000 2.352 94 Y HA 0.476 5.026 4.550 0.000 0.000 0.339 94 Y C -0.685 175.240 175.900 0.041 0.000 0.992 94 Y CA -0.368 57.747 58.100 0.025 0.000 1.100 94 Y CB 1.155 39.664 38.460 0.083 0.000 1.192 94 Y HN 0.328 nan 8.280 nan 0.000 0.458 95 Y N 1.440 122.020 120.300 0.466 0.000 2.509 95 Y HA 0.572 5.121 4.550 -0.001 0.000 0.341 95 Y C -0.001 175.992 175.900 0.154 0.000 1.038 95 Y CA -1.392 56.923 58.100 0.357 0.000 1.089 95 Y CB 1.410 40.116 38.460 0.410 0.000 1.241 95 Y HN 0.680 nan 8.280 nan 0.000 0.468 96 c N 0.612 119.185 118.600 -0.044 0.000 2.376 96 c HA 1.011 5.581 4.570 -0.000 0.000 0.335 96 c C -0.150 173.720 174.090 -0.368 0.000 1.229 96 c CA -0.841 55.149 56.329 -0.565 0.000 1.867 96 c CB 0.165 41.996 42.510 -1.132 0.000 2.319 96 c HN 0.990 nan 8.230 nan 0.000 0.515 97 A N 2.961 125.462 122.820 -0.532 0.000 2.455 97 A HA 0.807 5.127 4.320 -0.000 0.000 0.300 97 A C -0.519 176.831 177.584 -0.389 0.000 1.040 97 A CA -0.623 50.990 52.037 -0.708 0.000 0.697 97 A CB 1.074 19.120 19.000 -1.591 0.000 1.265 97 A HN 1.072 nan 8.150 nan 0.000 0.407 98 R N 1.443 121.771 120.500 -0.288 0.000 2.459 98 R HA 0.580 4.920 4.340 -0.000 0.000 0.281 98 R C 0.043 176.309 176.300 -0.057 0.000 1.050 98 R CA -0.276 55.737 56.100 -0.145 0.000 1.055 98 R CB 0.864 30.947 30.300 -0.362 0.000 1.045 98 R HN 0.825 nan 8.270 nan 0.000 0.495 99 V N 2.679 122.653 119.914 0.100 0.000 3.170 99 V HA 0.177 4.297 4.120 -0.000 0.000 0.309 99 V C 1.191 177.267 176.094 -0.030 0.000 1.071 99 V CA -0.653 61.675 62.300 0.047 0.000 1.063 99 V CB 1.061 32.950 31.823 0.110 0.000 1.123 99 V HN 0.897 nan 8.190 nan 0.000 0.464 100 L N 0.406 121.492 121.223 -0.228 0.000 2.156 100 L HA 0.303 4.643 4.340 -0.000 0.000 0.208 100 L C 0.433 177.146 176.870 -0.262 0.000 1.095 100 L CA 1.499 56.102 54.840 -0.395 0.000 0.770 100 L CB -0.408 41.183 42.059 -0.780 0.000 0.914 100 L HN 0.597 nan 8.230 nan 0.000 0.439 101 F N -0.273 119.728 119.950 0.084 0.000 2.492 101 F HA 0.499 5.026 4.527 -0.001 0.000 0.327 101 F C 0.513 176.242 175.800 -0.119 0.000 1.079 101 F CA -1.328 56.670 58.000 -0.002 0.000 0.967 101 F CB 0.912 39.883 39.000 -0.050 0.000 1.169 101 F HN -0.071 nan 8.300 nan 0.000 0.472 102 Q N 1.505 121.238 119.800 -0.112 0.000 2.382 102 Q HA 0.329 4.669 4.340 -0.000 0.000 0.229 102 Q C -0.035 175.740 176.000 -0.375 0.000 1.006 102 Q CA -0.505 54.998 55.803 -0.500 0.000 0.916 102 Q CB 0.738 29.128 28.738 -0.580 0.000 1.235 102 Q HN 0.637 nan 8.270 nan 0.000 0.512 103 Q N -0.883 118.583 119.800 -0.556 0.000 1.261 103 Q HA -0.277 4.063 4.340 -0.000 0.000 0.355 103 Q C 0.190 175.874 176.000 -0.526 0.000 0.992 103 Q CA 0.796 56.068 55.803 -0.885 0.000 0.652 103 Q CB -1.060 27.161 28.738 -0.861 0.000 4.564 103 Q HN 0.561 nan 8.270 nan 0.000 0.538 104 L N 1.488 122.458 121.223 -0.422 0.000 2.801 104 L HA 0.229 4.569 4.340 -0.000 0.000 0.250 104 L C 0.125 176.946 176.870 -0.081 0.000 1.222 104 L CA 0.416 55.195 54.840 -0.101 0.000 1.054 104 L CB 0.178 42.233 42.059 -0.006 0.000 1.330 104 L HN 0.317 nan 8.230 nan 0.000 0.426 105 V N 0.418 120.282 119.914 -0.084 0.000 2.686 105 V HA 0.236 4.355 4.120 -0.000 0.000 0.295 105 V C 0.262 176.305 176.094 -0.084 0.000 1.055 105 V CA -0.453 61.807 62.300 -0.068 0.000 1.050 105 V CB 1.104 32.918 31.823 -0.016 0.000 0.984 105 V HN 0.232 nan 8.190 nan 0.000 0.482 106 L N 6.165 127.264 121.223 -0.205 0.000 2.358 106 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 106 L C -0.130 176.490 176.870 -0.417 0.000 1.032 106 L CA -0.894 53.644 54.840 -0.503 0.000 0.805 106 L CB 0.790 42.242 42.059 -1.010 0.000 1.253 106 L HN 0.816 nan 8.230 nan 0.000 0.452 107 Y N -0.952 119.296 120.300 -0.087 0.000 3.721 107 Y HA -0.239 4.311 4.550 0.000 0.000 0.218 107 Y C 0.473 176.304 175.900 -0.116 0.000 1.188 107 Y CA 0.193 58.217 58.100 -0.127 0.000 1.607 107 Y CB -2.595 35.807 38.460 -0.096 0.000 1.496 107 Y HN 0.556 nan 8.280 nan 0.000 0.626 108 A N 0.704 123.499 122.820 -0.042 0.000 2.316 108 A HA 0.711 5.030 4.320 -0.000 0.000 0.284 108 A C -1.396 175.993 177.584 -0.324 0.000 1.115 108 A CA -1.222 50.783 52.037 -0.053 0.000 0.812 108 A CB 0.460 19.484 19.000 0.041 0.000 1.064 108 A HN 0.108 nan 8.150 nan 0.000 0.489 109 P HA 0.340 nan 4.420 nan 0.000 0.275 109 P C -1.049 175.927 177.300 -0.540 0.000 1.266 109 P CA -0.214 62.575 63.100 -0.518 0.000 0.793 109 P CB 0.285 31.804 31.700 -0.302 0.000 1.074 110 F N 0.992 120.836 119.950 -0.176 0.000 2.335 110 F HA 0.139 4.666 4.527 -0.001 0.000 0.365 110 F C 1.487 177.204 175.800 -0.138 0.000 1.122 110 F CA -0.469 57.355 58.000 -0.294 0.000 1.151 110 F CB 0.060 38.786 39.000 -0.458 0.000 1.282 110 F HN 0.262 nan 8.300 nan 0.000 0.513 111 D N 1.519 121.897 120.400 -0.036 0.000 2.262 111 D HA 0.003 4.643 4.640 -0.000 0.000 0.212 111 D C 0.504 176.844 176.300 0.067 0.000 0.964 111 D CA 0.843 54.849 54.000 0.008 0.000 0.875 111 D CB 0.621 41.355 40.800 -0.110 0.000 0.996 111 D HN 0.107 nan 8.370 nan 0.000 0.497 112 I N 0.489 121.012 120.570 -0.079 0.000 2.404 112 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 112 I C -0.862 175.200 176.117 -0.092 0.000 0.992 112 I CA -0.810 60.465 61.300 -0.042 0.000 1.149 112 I CB 1.053 38.927 38.000 -0.211 0.000 1.315 112 I HN -0.001 nan 8.210 nan 0.000 0.446 113 W N 3.275 124.527 121.300 -0.078 0.000 2.950 113 W HA 0.678 5.339 4.660 0.001 0.000 0.340 113 W C 0.541 177.058 176.519 -0.004 0.000 1.139 113 W CA -0.422 56.883 57.345 -0.067 0.000 1.188 113 W CB 1.700 31.084 29.460 -0.126 0.000 1.426 113 W HN 0.608 nan 8.180 nan 0.000 0.531 114 G N 0.776 109.754 108.800 0.296 0.000 2.525 114 G HA2 0.303 4.263 3.960 -0.000 0.000 0.287 114 G HA3 0.303 4.263 3.960 -0.000 0.000 0.287 114 G C 0.441 175.547 174.900 0.343 0.000 1.350 114 G CA -0.339 44.904 45.100 0.237 0.000 1.039 114 G HN 0.439 nan 8.290 nan 0.000 0.513 115 Q N -0.508 119.443 119.800 0.253 0.000 2.451 115 Q HA 0.265 4.605 4.340 -0.000 0.000 0.206 115 Q C 0.937 177.099 176.000 0.270 0.000 0.947 115 Q CA 0.752 56.713 55.803 0.262 0.000 0.937 115 Q CB -0.530 28.296 28.738 0.146 0.000 1.025 115 Q HN 1.786 nan 8.270 nan 0.000 0.511 116 G N 0.149 109.068 108.800 0.197 0.000 2.730 116 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 116 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 116 G C -1.094 173.798 174.900 -0.013 0.000 1.343 116 G CA -0.194 44.843 45.100 -0.105 0.000 0.826 116 G HN 0.417 nan 8.290 nan 0.000 0.582 117 T N -0.031 114.531 114.554 0.013 0.000 2.916 117 T HA 0.603 4.952 4.350 -0.000 0.000 0.298 117 T C 0.001 174.744 174.700 0.072 0.000 1.031 117 T CA -0.029 62.103 62.100 0.053 0.000 0.993 117 T CB 1.299 70.220 68.868 0.088 0.000 1.045 117 T HN 1.202 nan 8.240 nan 0.000 0.454 118 M N 5.341 124.969 119.600 0.047 0.000 2.180 118 M HA 0.616 5.096 4.480 -0.000 0.000 0.358 118 M C -1.450 174.895 176.300 0.074 0.000 1.233 118 M CA -0.065 55.277 55.300 0.070 0.000 1.114 118 M CB 0.650 33.271 32.600 0.035 0.000 1.594 118 M HN 0.353 nan 8.290 nan 0.000 0.467 119 V N 4.920 124.915 119.914 0.135 0.000 2.444 119 V HA 0.525 4.645 4.120 -0.000 0.000 0.294 119 V C -0.578 175.588 176.094 0.120 0.000 1.022 119 V CA -0.577 61.771 62.300 0.080 0.000 0.850 119 V CB 1.913 33.746 31.823 0.016 0.000 0.992 119 V HN 0.904 nan 8.190 nan 0.000 0.426 120 T N 4.528 119.138 114.554 0.093 0.000 2.786 120 T HA 0.479 4.828 4.350 -0.000 0.000 0.283 120 T C -0.357 174.425 174.700 0.136 0.000 0.992 120 T CA -0.382 61.797 62.100 0.132 0.000 0.954 120 T CB 1.530 70.485 68.868 0.144 0.000 0.934 120 T HN 0.286 nan 8.240 nan 0.000 0.440 121 V N 3.480 123.473 119.914 0.132 0.000 2.318 121 V HA 0.637 4.757 4.120 -0.000 0.000 0.271 121 V C 0.175 176.337 176.094 0.113 0.000 1.030 121 V CA -0.281 62.083 62.300 0.106 0.000 0.844 121 V CB 0.941 32.817 31.823 0.087 0.000 1.015 121 V HN 0.908 nan 8.190 nan 0.000 0.460 122 S N 2.778 118.551 115.700 0.121 0.000 2.627 122 S HA 0.507 4.977 4.470 -0.000 0.000 0.283 122 S C 0.860 175.444 174.600 -0.026 0.000 1.127 122 S CA -0.049 58.185 58.200 0.058 0.000 0.863 122 S CB 2.323 65.585 63.200 0.104 0.000 1.121 122 S HN 0.663 nan 8.310 nan 0.000 0.479 123 S N 1.284 116.923 115.700 -0.102 0.000 2.548 123 S HA 0.384 4.853 4.470 -0.000 0.000 0.215 123 S C 0.906 175.379 174.600 -0.212 0.000 0.976 123 S CA 0.087 58.219 58.200 -0.114 0.000 0.908 123 S CB -0.183 62.964 63.200 -0.088 0.000 0.781 123 S HN 0.950 nan 8.310 nan 0.000 0.519 124 A N 1.857 124.427 122.820 -0.417 0.000 2.429 124 A HA 0.551 4.871 4.320 -0.000 0.000 0.242 124 A C 0.457 177.751 177.584 -0.483 0.000 1.088 124 A CA -0.068 51.588 52.037 -0.636 0.000 0.784 124 A CB 0.138 18.323 19.000 -1.357 0.000 1.038 124 A HN 0.287 nan 8.150 nan 0.000 0.501 125 S N -0.878 114.647 115.700 -0.293 0.000 2.568 125 S HA 0.506 4.976 4.470 -0.000 0.000 0.302 125 S C -0.073 174.626 174.600 0.166 0.000 1.082 125 S CA -0.476 57.708 58.200 -0.027 0.000 1.009 125 S CB 1.521 64.720 63.200 -0.000 0.000 1.069 125 S HN 0.763 nan 8.310 nan 0.000 0.500 126 T N 3.262 117.990 114.554 0.291 0.000 2.871 126 T HA 0.126 4.475 4.350 -0.000 0.000 0.296 126 T C -0.064 174.803 174.700 0.278 0.000 0.998 126 T CA 0.690 63.007 62.100 0.362 0.000 1.162 126 T CB -0.241 68.761 68.868 0.224 0.000 0.947 126 T HN 0.403 nan 8.240 nan 0.000 0.536 127 K N 2.249 122.858 120.400 0.348 0.000 2.553 127 K HA 0.495 4.815 4.320 -0.000 0.000 0.250 127 K C 0.208 176.941 176.600 0.223 0.000 0.953 127 K CA -0.675 55.754 56.287 0.237 0.000 0.800 127 K CB 1.493 34.100 32.500 0.179 0.000 1.243 127 K HN 0.726 nan 8.250 nan 0.000 0.435 128 G N 3.688 112.594 108.800 0.176 0.000 2.606 128 G HA2 0.312 4.272 3.960 -0.000 0.000 0.252 128 G HA3 0.312 4.272 3.960 -0.000 0.000 0.252 128 G C -2.453 172.435 174.900 -0.020 0.000 1.206 128 G CA -0.844 44.314 45.100 0.096 0.000 0.861 128 G HN 0.411 nan 8.290 nan 0.000 0.561 129 P HA 0.321 nan 4.420 nan 0.000 0.282 129 P C -0.513 176.725 177.300 -0.103 0.000 1.259 129 P CA -0.540 62.526 63.100 -0.056 0.000 0.826 129 P CB 1.692 33.303 31.700 -0.149 0.000 1.064 130 S N -0.002 115.623 115.700 -0.124 0.000 2.508 130 S HA 0.442 4.912 4.470 -0.000 0.000 0.284 130 S C -0.218 174.075 174.600 -0.512 0.000 1.192 130 S CA -0.514 57.496 58.200 -0.316 0.000 1.070 130 S CB 0.531 63.566 63.200 -0.274 0.000 1.004 130 S HN 0.200 nan 8.310 nan 0.000 0.493 131 V N 4.430 123.933 119.914 -0.686 0.000 2.487 131 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 131 V C -1.254 174.430 176.094 -0.683 0.000 1.028 131 V CA -0.574 61.395 62.300 -0.552 0.000 0.860 131 V CB 0.976 32.623 31.823 -0.294 0.000 0.991 131 V HN 0.744 nan 8.190 nan 0.000 0.427 132 F N 5.505 125.460 119.950 0.008 0.000 2.546 132 F HA 0.702 5.229 4.527 -0.000 0.000 0.320 132 F C -2.283 173.534 175.800 0.028 0.000 1.076 132 F CA -2.855 55.155 58.000 0.016 0.000 0.928 132 F CB 2.041 41.052 39.000 0.019 0.000 1.189 132 F HN 0.268 nan 8.300 nan 0.000 0.465 133 P HA 0.298 nan 4.420 nan 0.000 0.278 133 P C -0.962 176.432 177.300 0.156 0.000 1.238 133 P CA -0.195 63.009 63.100 0.175 0.000 0.794 133 P CB 1.196 32.985 31.700 0.147 0.000 0.955 134 L N 1.765 123.075 121.223 0.144 0.000 2.384 134 L HA 0.486 4.826 4.340 -0.000 0.000 0.261 134 L C 0.591 177.511 176.870 0.083 0.000 1.024 134 L CA -0.900 53.999 54.840 0.099 0.000 0.899 134 L CB 1.062 43.176 42.059 0.092 0.000 1.243 134 L HN 0.362 nan 8.230 nan 0.000 0.449 135 A N 4.986 127.845 122.820 0.065 0.000 2.425 135 A HA 0.614 4.934 4.320 -0.000 0.000 0.249 135 A C -2.130 175.470 177.584 0.027 0.000 1.084 135 A CA -0.967 51.103 52.037 0.055 0.000 0.781 135 A CB -0.204 18.828 19.000 0.054 0.000 1.019 135 A HN 0.390 nan 8.150 nan 0.000 0.490 136 P HA 0.331 nan 4.420 nan 0.000 0.272 136 P C -0.438 176.864 177.300 0.003 0.000 1.223 136 P CA 0.001 63.098 63.100 -0.006 0.000 0.784 136 P CB 0.939 32.630 31.700 -0.015 0.000 0.923 137 S N -0.792 114.905 115.700 -0.005 0.000 2.595 137 S HA 0.252 4.721 4.470 -0.000 0.000 0.270 137 S C 0.868 175.465 174.600 -0.004 0.000 1.145 137 S CA -0.653 57.546 58.200 -0.001 0.000 0.825 137 S CB 0.495 63.695 63.200 0.000 0.000 1.107 137 S HN 0.233 nan 8.310 nan 0.000 0.461 138 S N 1.009 116.708 115.700 -0.001 0.000 2.402 138 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 138 S C 1.763 176.361 174.600 -0.005 0.000 1.030 138 S CA 1.604 59.803 58.200 -0.002 0.000 1.003 138 S CB -0.459 62.741 63.200 0.000 0.000 0.813 138 S HN 0.741 nan 8.310 nan 0.000 0.477 139 K N 1.089 121.486 120.400 -0.005 0.000 2.442 139 K HA -0.036 4.283 4.320 -0.000 0.000 0.199 139 K C -0.111 176.483 176.600 -0.010 0.000 1.044 139 K CA 1.195 57.478 56.287 -0.007 0.000 0.941 139 K CB 0.013 32.508 32.500 -0.008 0.000 0.759 139 K HN 0.295 nan 8.250 nan 0.000 0.472 140 S N -0.269 115.424 115.700 -0.011 0.000 2.885 140 S HA 0.045 4.515 4.470 -0.000 0.000 0.238 140 S C -0.463 174.126 174.600 -0.018 0.000 0.766 140 S CA -0.603 57.588 58.200 -0.015 0.000 1.089 140 S CB 0.893 64.082 63.200 -0.019 0.000 1.396 140 S HN 0.206 nan 8.310 nan 0.000 0.509 141 T N 1.563 116.110 114.554 -0.013 0.000 2.893 141 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 141 T C 0.278 174.972 174.700 -0.011 0.000 0.991 141 T CA 0.299 62.391 62.100 -0.013 0.000 0.950 141 T CB 1.153 70.017 68.868 -0.007 0.000 1.223 141 T HN 0.394 nan 8.240 nan 0.000 0.585 142 S N 0.150 115.845 115.700 -0.009 0.000 3.739 142 S HA -0.130 4.340 4.470 -0.000 0.000 0.205 142 S C 1.003 175.599 174.600 -0.006 0.000 0.611 142 S CA 0.608 58.804 58.200 -0.006 0.000 1.381 142 S CB -1.226 61.973 63.200 -0.002 0.000 1.448 142 S HN 0.975 nan 8.310 nan 0.000 0.358 143 G N 2.033 110.828 108.800 -0.008 0.000 3.126 143 G HA2 0.499 4.458 3.960 -0.000 0.000 0.224 143 G HA3 0.499 4.458 3.960 -0.000 0.000 0.224 143 G C 1.095 175.992 174.900 -0.006 0.000 1.142 143 G CA 0.304 45.400 45.100 -0.006 0.000 0.759 143 G HN 1.874 nan 8.290 nan 0.000 0.550 144 G N -0.436 108.360 108.800 -0.006 0.000 2.428 144 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.199 144 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.199 144 G C 0.495 175.391 174.900 -0.007 0.000 1.005 144 G CA 0.547 45.644 45.100 -0.004 0.000 0.671 144 G HN 1.252 nan 8.290 nan 0.000 0.485 145 T N -1.200 113.345 114.554 -0.014 0.000 2.942 145 T HA 0.921 5.270 4.350 -0.000 0.000 0.289 145 T C -0.174 174.505 174.700 -0.035 0.000 1.044 145 T CA 0.383 62.467 62.100 -0.026 0.000 1.023 145 T CB 2.435 71.284 68.868 -0.031 0.000 1.123 145 T HN 1.773 nan 8.240 nan 0.000 0.512 146 A N 0.533 123.318 122.820 -0.058 0.000 2.413 146 A HA 0.914 5.233 4.320 -0.000 0.000 0.307 146 A C -0.353 177.165 177.584 -0.110 0.000 1.087 146 A CA -0.951 51.045 52.037 -0.069 0.000 0.750 146 A CB 1.285 20.249 19.000 -0.060 0.000 1.296 146 A HN 1.509 nan 8.150 nan 0.000 0.423 147 A N 1.161 123.926 122.820 -0.092 0.000 2.287 147 A HA 0.691 5.011 4.320 -0.000 0.000 0.317 147 A C -0.612 176.910 177.584 -0.104 0.000 1.220 147 A CA -0.364 51.611 52.037 -0.104 0.000 0.835 147 A CB -0.035 18.931 19.000 -0.057 0.000 1.180 147 A HN 1.915 nan 8.150 nan 0.000 0.500 148 L N 0.497 121.626 121.223 -0.156 0.000 2.376 148 L HA 1.100 5.440 4.340 -0.000 0.000 0.258 148 L C 0.024 176.867 176.870 -0.045 0.000 1.013 148 L CA -0.178 54.605 54.840 -0.094 0.000 0.822 148 L CB 1.508 43.496 42.059 -0.118 0.000 1.388 148 L HN 1.004 nan 8.230 nan 0.000 0.413 149 G N -1.117 107.765 108.800 0.138 0.000 2.634 149 G HA2 0.589 4.548 3.960 -0.000 0.000 0.309 149 G HA3 0.589 4.548 3.960 -0.000 0.000 0.309 149 G C -1.945 173.198 174.900 0.405 0.000 1.299 149 G CA -0.458 44.846 45.100 0.341 0.000 0.798 149 G HN 0.808 nan 8.290 nan 0.000 0.490 150 c N -0.276 118.537 118.600 0.356 0.000 2.482 150 c HA 0.698 5.267 4.570 -0.000 0.000 0.317 150 c C -0.383 173.788 174.090 0.135 0.000 1.197 150 c CA -0.564 55.864 56.329 0.166 0.000 1.432 150 c CB 0.449 42.945 42.510 -0.024 0.000 2.062 150 c HN 0.813 nan 8.230 nan 0.000 0.471 151 L N 4.775 126.076 121.223 0.130 0.000 2.282 151 L HA 0.766 5.105 4.340 -0.000 0.000 0.288 151 L C -0.697 176.227 176.870 0.091 0.000 1.033 151 L CA 0.233 55.153 54.840 0.133 0.000 0.807 151 L CB 1.131 43.303 42.059 0.188 0.000 1.209 151 L HN 0.479 nan 8.230 nan 0.000 0.423 152 V N 5.702 125.669 119.914 0.089 0.000 2.294 152 V HA 0.422 4.541 4.120 -0.000 0.000 0.272 152 V C 0.136 176.333 176.094 0.172 0.000 1.027 152 V CA -0.569 61.766 62.300 0.058 0.000 0.823 152 V CB 0.690 32.530 31.823 0.028 0.000 1.030 152 V HN 0.778 nan 8.190 nan 0.000 0.457 153 K N 2.739 123.207 120.400 0.113 0.000 2.156 153 K HA 0.368 4.688 4.320 -0.000 0.000 0.254 153 K C -0.491 176.200 176.600 0.152 0.000 0.950 153 K CA -0.638 55.742 56.287 0.155 0.000 0.849 153 K CB 0.895 33.508 32.500 0.188 0.000 1.100 153 K HN 0.676 nan 8.250 nan 0.000 0.434 154 D N 2.637 123.103 120.400 0.110 0.000 3.301 154 D HA -0.246 4.394 4.640 -0.000 0.000 0.220 154 D C -1.068 175.300 176.300 0.113 0.000 1.173 154 D CA 1.306 55.340 54.000 0.057 0.000 0.974 154 D CB -0.965 39.867 40.800 0.054 0.000 0.853 154 D HN 0.456 nan 8.370 nan 0.000 0.396 155 Y N -0.828 119.506 120.300 0.056 0.000 2.634 155 Y HA 0.812 5.362 4.550 -0.001 0.000 0.340 155 Y C -1.153 174.895 175.900 0.246 0.000 1.058 155 Y CA -1.791 56.304 58.100 -0.008 0.000 1.081 155 Y CB 1.635 39.895 38.460 -0.334 0.000 1.295 155 Y HN 0.028 nan 8.280 nan 0.000 0.487 156 F N 2.832 122.946 119.950 0.272 0.000 2.639 156 F HA 0.678 5.205 4.527 -0.001 0.000 0.320 156 F C -3.202 172.861 175.800 0.438 0.000 1.128 156 F CA -1.835 56.368 58.000 0.337 0.000 1.037 156 F CB 2.390 41.508 39.000 0.195 0.000 1.288 156 F HN 0.445 nan 8.300 nan 0.000 0.463 157 P HA 0.311 nan 4.420 nan 0.000 0.319 157 P C -1.288 175.948 177.300 -0.107 0.000 1.291 157 P CA -0.525 62.142 63.100 -0.722 0.000 0.817 157 P CB 1.558 32.670 31.700 -0.981 0.000 1.349 158 Q N -0.180 119.410 119.800 -0.348 0.000 2.492 158 Q HA 0.274 4.614 4.340 -0.000 0.000 0.238 158 Q C -1.833 174.105 176.000 -0.105 0.000 1.045 158 Q CA -0.628 55.054 55.803 -0.202 0.000 0.934 158 Q CB -0.413 28.082 28.738 -0.405 0.000 1.276 158 Q HN 0.408 nan 8.270 nan 0.000 0.521 159 P HA 0.433 nan 4.420 nan 0.000 0.295 159 P C -1.274 176.008 177.300 -0.030 0.000 1.303 159 P CA -0.648 62.427 63.100 -0.041 0.000 0.907 159 P CB 1.186 32.854 31.700 -0.053 0.000 1.322 160 V N -4.147 115.699 119.914 -0.113 0.000 2.960 160 V HA 0.812 4.931 4.120 -0.000 0.000 0.315 160 V C -0.421 175.607 176.094 -0.110 0.000 1.087 160 V CA -0.549 61.637 62.300 -0.190 0.000 0.982 160 V CB 1.529 33.054 31.823 -0.496 0.000 1.039 160 V HN 0.496 nan 8.190 nan 0.000 0.437 161 T N 1.872 116.366 114.554 -0.100 0.000 2.824 161 T HA 0.705 5.054 4.350 -0.000 0.000 0.282 161 T C -0.680 173.974 174.700 -0.076 0.000 0.993 161 T CA -0.319 61.743 62.100 -0.064 0.000 0.967 161 T CB 1.583 70.418 68.868 -0.055 0.000 0.960 161 T HN 0.699 nan 8.240 nan 0.000 0.441 162 V N 3.290 123.177 119.914 -0.046 0.000 2.680 162 V HA 0.849 4.969 4.120 -0.000 0.000 0.309 162 V C -0.027 176.043 176.094 -0.041 0.000 1.052 162 V CA -0.787 61.463 62.300 -0.084 0.000 0.908 162 V CB 1.932 33.717 31.823 -0.063 0.000 1.001 162 V HN 1.034 nan 8.190 nan 0.000 0.431 163 S N 2.320 117.950 115.700 -0.115 0.000 2.661 163 S HA 0.832 5.302 4.470 -0.000 0.000 0.285 163 S C -1.836 172.702 174.600 -0.104 0.000 1.138 163 S CA -0.769 57.429 58.200 -0.002 0.000 0.855 163 S CB 1.950 65.154 63.200 0.007 0.000 1.136 163 S HN 0.536 nan 8.310 nan 0.000 0.484 164 W N 0.508 121.832 121.300 0.041 0.000 2.844 164 W HA 0.529 5.189 4.660 -0.000 0.000 0.340 164 W C -0.199 176.356 176.519 0.060 0.000 1.093 164 W CA -0.306 57.076 57.345 0.062 0.000 1.212 164 W CB 0.935 30.447 29.460 0.087 0.000 1.422 164 W HN 0.850 nan 8.180 nan 0.000 0.515 165 N N 1.227 120.098 118.700 0.284 0.000 2.701 165 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 165 N C 0.103 175.676 175.510 0.105 0.000 1.046 165 N CA 1.661 54.812 53.050 0.169 0.000 0.733 165 N CB -1.727 36.861 38.487 0.169 0.000 0.973 165 N HN 0.498 nan 8.380 nan 0.000 0.541 166 S N -2.463 113.278 115.700 0.069 0.000 3.614 166 S HA -0.108 4.362 4.470 -0.000 0.000 0.360 166 S C 1.431 176.061 174.600 0.050 0.000 1.023 166 S CA 1.684 59.906 58.200 0.038 0.000 1.114 166 S CB -1.452 61.761 63.200 0.023 0.000 0.907 166 S HN 1.519 nan 8.310 nan 0.000 0.470 167 G N -0.254 108.593 108.800 0.079 0.000 2.299 167 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.237 167 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.237 167 G C 0.989 175.937 174.900 0.081 0.000 1.027 167 G CA 0.888 46.033 45.100 0.074 0.000 0.619 167 G HN 1.711 nan 8.290 nan 0.000 0.513 168 A N -0.180 122.689 122.820 0.081 0.000 2.019 168 A HA 0.450 4.770 4.320 -0.000 0.000 0.219 168 A C 1.339 178.974 177.584 0.085 0.000 1.164 168 A CA 1.475 53.554 52.037 0.070 0.000 0.644 168 A CB -0.026 19.006 19.000 0.054 0.000 0.805 168 A HN 1.055 nan 8.150 nan 0.000 0.449 169 L N 1.263 122.563 121.223 0.128 0.000 2.262 169 L HA 0.309 4.649 4.340 -0.000 0.000 0.288 169 L C 0.826 177.762 176.870 0.110 0.000 1.035 169 L CA 0.351 55.266 54.840 0.125 0.000 0.820 169 L CB 1.381 43.560 42.059 0.199 0.000 1.204 169 L HN 0.408 nan 8.230 nan 0.000 0.424 170 T N -2.269 112.323 114.554 0.063 0.000 3.016 170 T HA 0.142 4.491 4.350 -0.000 0.000 0.271 170 T C 0.448 175.158 174.700 0.016 0.000 0.968 170 T CA -0.055 62.077 62.100 0.052 0.000 0.891 170 T CB 0.233 69.130 68.868 0.049 0.000 1.149 170 T HN 0.491 nan 8.240 nan 0.000 0.524 171 S N 0.350 116.050 115.700 0.000 0.000 2.489 171 S HA 0.668 5.138 4.470 -0.000 0.000 0.291 171 S C 1.266 175.837 174.600 -0.048 0.000 1.151 171 S CA -0.103 58.084 58.200 -0.020 0.000 1.082 171 S CB 1.099 64.291 63.200 -0.013 0.000 1.019 171 S HN 1.170 nan 8.310 nan 0.000 0.492 172 G N 1.033 109.799 108.800 -0.056 0.000 2.213 172 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 172 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 172 G C -0.012 174.835 174.900 -0.089 0.000 0.991 172 G CA -0.125 44.929 45.100 -0.075 0.000 0.629 172 G HN 1.010 nan 8.290 nan 0.000 0.517 173 V N 1.980 121.845 119.914 -0.082 0.000 2.583 173 V HA 0.593 4.712 4.120 -0.000 0.000 0.287 173 V C 0.278 176.414 176.094 0.070 0.000 1.051 173 V CA -0.166 62.103 62.300 -0.050 0.000 1.010 173 V CB 1.512 33.337 31.823 0.004 0.000 0.988 173 V HN 0.483 nan 8.190 nan 0.000 0.478 174 H N 2.446 121.518 119.070 0.002 0.000 3.108 174 H HA 0.399 4.954 4.556 -0.001 0.000 0.329 174 H C -0.738 174.634 175.328 0.073 0.000 0.978 174 H CA -0.613 55.414 56.048 -0.036 0.000 1.413 174 H CB 1.565 31.277 29.762 -0.084 0.000 1.670 174 H HN 0.599 nan 8.280 nan 0.000 0.512 175 T N 6.805 121.581 114.554 0.371 0.000 2.733 175 T HA 0.287 4.637 4.350 -0.000 0.000 0.294 175 T C -0.008 174.817 174.700 0.208 0.000 0.956 175 T CA -0.296 61.980 62.100 0.293 0.000 0.987 175 T CB -0.307 68.693 68.868 0.220 0.000 0.920 175 T HN 0.215 nan 8.240 nan 0.000 0.470 176 F N 4.113 124.101 119.950 0.063 0.000 2.389 176 F HA 0.394 4.921 4.527 -0.001 0.000 0.337 176 F C -1.634 174.216 175.800 0.084 0.000 1.112 176 F CA -2.550 55.473 58.000 0.037 0.000 1.192 176 F CB -0.108 38.864 39.000 -0.048 0.000 1.185 176 F HN 0.327 nan 8.300 nan 0.000 0.552 177 P HA 0.157 nan 4.420 nan 0.000 0.267 177 P C -0.784 176.643 177.300 0.212 0.000 1.200 177 P CA -0.258 62.956 63.100 0.191 0.000 0.772 177 P CB 0.408 32.201 31.700 0.155 0.000 0.855 178 A N 2.666 125.605 122.820 0.197 0.000 2.366 178 A HA 0.358 4.678 4.320 -0.000 0.000 0.249 178 A C -0.084 177.633 177.584 0.222 0.000 1.084 178 A CA -0.277 51.898 52.037 0.230 0.000 0.794 178 A CB 0.235 19.389 19.000 0.257 0.000 1.034 178 A HN 0.448 nan 8.150 nan 0.000 0.491 179 V N 2.707 122.732 119.914 0.184 0.000 2.547 179 V HA 0.581 4.701 4.120 -0.000 0.000 0.299 179 V C -0.811 175.315 176.094 0.053 0.000 1.040 179 V CA -0.822 61.545 62.300 0.111 0.000 0.913 179 V CB 1.456 33.312 31.823 0.055 0.000 0.992 179 V HN 0.908 nan 8.190 nan 0.000 0.449 180 L N 6.714 127.915 121.223 -0.036 0.000 2.264 180 L HA 0.507 4.847 4.340 -0.000 0.000 0.287 180 L C 0.256 177.013 176.870 -0.187 0.000 1.039 180 L CA 0.328 55.008 54.840 -0.268 0.000 0.829 180 L CB 0.872 42.776 42.059 -0.257 0.000 1.211 180 L HN 0.828 nan 8.230 nan 0.000 0.427 181 Q N 2.019 121.700 119.800 -0.198 0.000 2.535 181 Q HA 0.164 4.503 4.340 -0.000 0.000 0.228 181 Q C 1.135 177.061 176.000 -0.124 0.000 1.062 181 Q CA 0.400 56.128 55.803 -0.125 0.000 0.967 181 Q CB 0.530 29.206 28.738 -0.104 0.000 1.273 181 Q HN 0.781 nan 8.270 nan 0.000 0.554 182 S N -0.193 115.456 115.700 -0.085 0.000 2.515 182 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 182 S C 1.651 176.200 174.600 -0.085 0.000 0.987 182 S CA 0.759 58.914 58.200 -0.076 0.000 0.936 182 S CB -0.139 63.029 63.200 -0.052 0.000 0.766 182 S HN 0.696 nan 8.310 nan 0.000 0.528 183 S N 0.888 116.532 115.700 -0.094 0.000 2.607 183 S HA 0.356 4.825 4.470 -0.000 0.000 0.224 183 S C 1.652 176.170 174.600 -0.137 0.000 0.969 183 S CA 0.529 58.671 58.200 -0.097 0.000 0.927 183 S CB -0.471 62.679 63.200 -0.083 0.000 0.772 183 S HN 0.934 nan 8.310 nan 0.000 0.533 184 G N 0.409 109.108 108.800 -0.168 0.000 2.176 184 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 184 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 184 G C -0.086 174.664 174.900 -0.249 0.000 0.979 184 G CA 0.317 45.286 45.100 -0.219 0.000 0.641 184 G HN 0.543 nan 8.290 nan 0.000 0.530 185 L N -0.426 120.669 121.223 -0.213 0.000 2.352 185 L HA 0.762 5.102 4.340 -0.000 0.000 0.269 185 L C 0.386 177.061 176.870 -0.326 0.000 1.034 185 L CA -1.528 53.216 54.840 -0.159 0.000 0.806 185 L CB 1.006 43.022 42.059 -0.071 0.000 1.244 185 L HN 0.074 nan 8.230 nan 0.000 0.447 186 Y N -0.524 119.571 120.300 -0.342 0.000 2.488 186 Y HA 0.562 5.112 4.550 -0.001 0.000 0.325 186 Y C 0.179 175.754 175.900 -0.542 0.000 1.204 186 Y CA -0.450 57.357 58.100 -0.489 0.000 1.229 186 Y CB 2.060 40.012 38.460 -0.846 0.000 1.274 186 Y HN 0.439 nan 8.280 nan 0.000 0.493 187 S N 1.660 117.326 115.700 -0.056 0.000 2.541 187 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 187 S C -1.736 172.982 174.600 0.196 0.000 1.133 187 S CA -0.773 57.485 58.200 0.096 0.000 0.876 187 S CB 1.885 65.133 63.200 0.079 0.000 1.105 187 S HN 0.543 nan 8.310 nan 0.000 0.470 188 L N -0.860 120.520 121.223 0.262 0.000 2.491 188 L HA 1.007 5.347 4.340 -0.000 0.000 0.254 188 L C -1.002 175.966 176.870 0.164 0.000 1.048 188 L CA -0.545 54.427 54.840 0.220 0.000 0.855 188 L CB 1.504 43.719 42.059 0.259 0.000 1.466 188 L HN 0.518 nan 8.230 nan 0.000 0.409 189 S N -0.036 115.753 115.700 0.147 0.000 2.541 189 S HA 0.795 5.265 4.470 -0.000 0.000 0.280 189 S C -0.974 173.763 174.600 0.228 0.000 1.112 189 S CA -0.651 57.623 58.200 0.123 0.000 0.925 189 S CB 1.599 64.799 63.200 0.000 0.000 1.067 189 S HN 0.864 nan 8.310 nan 0.000 0.479 190 S N 1.861 117.721 115.700 0.266 0.000 2.519 190 S HA 0.776 5.245 4.470 -0.000 0.000 0.309 190 S C -0.802 174.048 174.600 0.416 0.000 1.100 190 S CA -0.454 57.981 58.200 0.392 0.000 1.059 190 S CB 0.492 63.949 63.200 0.428 0.000 1.008 190 S HN 0.525 nan 8.310 nan 0.000 0.478 191 V N 4.112 124.213 119.914 0.311 0.000 2.960 191 V HA 0.784 4.904 4.120 -0.000 0.000 0.315 191 V C -0.596 175.445 176.094 -0.089 0.000 1.087 191 V CA -0.695 61.675 62.300 0.116 0.000 0.982 191 V CB 2.031 33.924 31.823 0.116 0.000 1.039 191 V HN 0.698 nan 8.190 nan 0.000 0.437 192 V N 0.590 120.309 119.914 -0.324 0.000 2.925 192 V HA 0.584 4.704 4.120 -0.000 0.000 0.311 192 V C -0.379 175.524 176.094 -0.319 0.000 1.104 192 V CA -0.404 61.625 62.300 -0.452 0.000 0.954 192 V CB 2.736 34.010 31.823 -0.915 0.000 1.022 192 V HN 0.976 nan 8.190 nan 0.000 0.427 193 T N 3.477 117.891 114.554 -0.233 0.000 2.779 193 T HA 0.736 5.085 4.350 -0.000 0.000 0.280 193 T C -0.570 174.022 174.700 -0.181 0.000 0.987 193 T CA -0.434 61.565 62.100 -0.168 0.000 0.966 193 T CB 1.393 70.210 68.868 -0.085 0.000 0.933 193 T HN 0.841 nan 8.240 nan 0.000 0.442 194 V N 0.999 120.805 119.914 -0.181 0.000 3.114 194 V HA 0.766 4.886 4.120 -0.000 0.000 0.308 194 V C -3.055 173.001 176.094 -0.064 0.000 1.168 194 V CA -3.372 58.845 62.300 -0.138 0.000 1.015 194 V CB 1.802 33.463 31.823 -0.271 0.000 1.050 194 V HN 0.480 nan 8.190 nan 0.000 0.433 195 P HA 0.095 nan 4.420 nan 0.000 0.262 195 P C 0.699 178.011 177.300 0.019 0.000 1.199 195 P CA 0.568 63.675 63.100 0.012 0.000 0.763 195 P CB 1.011 32.732 31.700 0.035 0.000 0.790 196 S N 2.338 118.042 115.700 0.006 0.000 2.607 196 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 196 S C 1.293 175.907 174.600 0.024 0.000 0.969 196 S CA 0.869 59.075 58.200 0.011 0.000 0.927 196 S CB -0.568 62.632 63.200 -0.000 0.000 0.772 196 S HN 0.483 nan 8.310 nan 0.000 0.533 197 S N 0.232 115.948 115.700 0.027 0.000 2.556 197 S HA 0.164 4.633 4.470 -0.000 0.000 0.216 197 S C 1.084 175.705 174.600 0.035 0.000 0.970 197 S CA 0.289 58.505 58.200 0.026 0.000 0.912 197 S CB 0.254 63.465 63.200 0.019 0.000 0.790 197 S HN 0.509 nan 8.310 nan 0.000 0.504 198 S N 0.169 115.900 115.700 0.053 0.000 2.847 198 S HA 0.417 4.887 4.470 -0.000 0.000 0.254 198 S C 0.191 174.847 174.600 0.092 0.000 1.039 198 S CA -0.617 57.620 58.200 0.061 0.000 1.113 198 S CB -0.436 62.802 63.200 0.064 0.000 1.092 198 S HN 0.368 nan 8.310 nan 0.000 0.620 199 L N 1.660 122.946 121.223 0.104 0.000 2.492 199 L HA 0.366 4.706 4.340 -0.000 0.000 0.280 199 L C 1.807 178.738 176.870 0.101 0.000 1.240 199 L CA 1.270 56.197 54.840 0.145 0.000 0.831 199 L CB -0.142 41.979 42.059 0.104 0.000 1.100 199 L HN 0.536 nan 8.230 nan 0.000 0.505 200 G N 0.599 109.465 108.800 0.110 0.000 2.382 200 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.259 200 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.259 200 G C 1.057 175.975 174.900 0.029 0.000 1.009 200 G CA 1.050 46.186 45.100 0.060 0.000 0.625 200 G HN 0.636 nan 8.290 nan 0.000 0.541 201 T N -0.138 114.430 114.554 0.024 0.000 3.037 201 T HA 0.270 4.620 4.350 -0.000 0.000 0.252 201 T C 0.858 175.532 174.700 -0.043 0.000 1.073 201 T CA 1.261 63.359 62.100 -0.002 0.000 1.091 201 T CB -0.014 68.857 68.868 0.004 0.000 0.935 201 T HN 0.320 nan 8.240 nan 0.000 0.488 202 Q N 1.622 121.376 119.800 -0.077 0.000 2.274 202 Q HA 0.380 4.719 4.340 -0.000 0.000 0.260 202 Q C -0.598 175.153 176.000 -0.415 0.000 0.974 202 Q CA -0.060 55.591 55.803 -0.253 0.000 0.876 202 Q CB 1.902 30.459 28.738 -0.301 0.000 1.297 202 Q HN 0.222 nan 8.270 nan 0.000 0.446 203 T N 2.434 116.731 114.554 -0.429 0.000 2.829 203 T HA 0.637 4.986 4.350 -0.000 0.000 0.282 203 T C -1.324 173.121 174.700 -0.424 0.000 0.990 203 T CA -0.171 61.747 62.100 -0.303 0.000 1.028 203 T CB 0.191 68.993 68.868 -0.110 0.000 0.951 203 T HN 0.354 nan 8.240 nan 0.000 0.460 204 Y N 4.097 124.474 120.300 0.127 0.000 2.361 204 Y HA 0.660 5.210 4.550 -0.001 0.000 0.337 204 Y C 0.054 176.112 175.900 0.264 0.000 0.965 204 Y CA -1.166 57.071 58.100 0.229 0.000 1.091 204 Y CB 1.573 40.169 38.460 0.227 0.000 1.182 204 Y HN 0.495 nan 8.280 nan 0.000 0.450 205 I N 3.693 124.499 120.570 0.393 0.000 2.534 205 I HA 0.354 4.523 4.170 -0.000 0.000 0.288 205 I C -0.675 175.400 176.117 -0.071 0.000 1.077 205 I CA -0.927 60.455 61.300 0.137 0.000 1.051 205 I CB 1.592 39.635 38.000 0.070 0.000 1.234 205 I HN 0.726 nan 8.210 nan 0.000 0.425 206 c N 3.086 121.395 118.600 -0.486 0.000 2.350 206 c HA 0.581 5.150 4.570 -0.000 0.000 0.348 206 c C -0.103 173.681 174.090 -0.509 0.000 1.260 206 c CA -0.681 55.021 56.329 -1.045 0.000 1.966 206 c CB -0.267 41.250 42.510 -1.655 0.000 2.380 206 c HN 0.822 nan 8.230 nan 0.000 0.535 207 N N 1.965 120.409 118.700 -0.427 0.000 2.469 207 N HA 0.563 5.302 4.740 -0.000 0.000 0.253 207 N C -1.079 174.298 175.510 -0.221 0.000 0.970 207 N CA -0.462 52.447 53.050 -0.236 0.000 0.940 207 N CB 1.706 40.107 38.487 -0.143 0.000 1.128 207 N HN 0.640 nan 8.380 nan 0.000 0.503 208 V N 2.208 122.008 119.914 -0.190 0.000 2.417 208 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 208 V C -0.282 175.736 176.094 -0.126 0.000 1.024 208 V CA -0.890 61.306 62.300 -0.173 0.000 0.861 208 V CB 1.439 33.146 31.823 -0.193 0.000 0.985 208 V HN 0.734 nan 8.190 nan 0.000 0.436 209 N N 3.020 121.655 118.700 -0.108 0.000 2.399 209 N HA 0.275 5.015 4.740 -0.000 0.000 0.280 209 N C -1.391 174.094 175.510 -0.041 0.000 1.008 209 N CA -0.446 52.561 53.050 -0.071 0.000 0.894 209 N CB 1.531 39.979 38.487 -0.065 0.000 1.273 209 N HN 0.857 nan 8.380 nan 0.000 0.486 210 H N 4.261 123.244 119.070 -0.145 0.000 2.632 210 H HA 0.312 4.868 4.556 -0.000 0.000 0.258 210 H C 0.701 175.970 175.328 -0.098 0.000 1.278 210 H CA -0.415 55.538 56.048 -0.158 0.000 1.352 210 H CB 0.606 30.263 29.762 -0.175 0.000 1.418 210 H HN 0.459 nan 8.280 nan 0.000 0.513 211 K N 3.414 123.668 120.400 -0.244 0.000 2.052 211 K HA -0.121 4.198 4.320 -0.000 0.000 0.215 211 K C -0.905 175.500 176.600 -0.326 0.000 1.053 211 K CA 1.752 57.899 56.287 -0.233 0.000 0.934 211 K CB -1.284 31.117 32.500 -0.165 0.000 0.717 211 K HN 0.527 nan 8.250 nan 0.000 0.450 212 P HA -0.119 nan 4.420 nan 0.000 0.216 212 P C 1.063 178.171 177.300 -0.320 0.000 1.150 212 P CA 1.727 64.563 63.100 -0.441 0.000 0.843 212 P CB -0.064 31.360 31.700 -0.459 0.000 0.787 213 S N -3.175 112.305 115.700 -0.368 0.000 2.568 213 S HA 0.181 4.651 4.470 -0.000 0.000 0.232 213 S C 0.368 174.956 174.600 -0.020 0.000 0.975 213 S CA -0.429 57.745 58.200 -0.043 0.000 0.949 213 S CB -1.271 62.042 63.200 0.190 0.000 0.829 213 S HN 0.003 nan 8.310 nan 0.000 0.479 214 N N 0.949 119.605 118.700 -0.073 0.000 2.725 214 N HA -0.132 4.608 4.740 -0.000 0.000 0.251 214 N C -1.116 174.386 175.510 -0.013 0.000 1.031 214 N CA 1.286 54.310 53.050 -0.043 0.000 0.720 214 N CB -1.492 36.975 38.487 -0.033 0.000 0.930 214 N HN 0.482 nan 8.380 nan 0.000 0.543 215 T N 0.079 114.637 114.554 0.007 0.000 2.812 215 T HA 0.540 4.889 4.350 -0.000 0.000 0.282 215 T C -0.114 174.583 174.700 -0.004 0.000 0.990 215 T CA -0.661 61.448 62.100 0.016 0.000 0.960 215 T CB 1.638 70.541 68.868 0.058 0.000 0.948 215 T HN -0.106 nan 8.240 nan 0.000 0.438 216 K N 1.942 122.326 120.400 -0.027 0.000 2.316 216 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 216 K C -1.056 175.508 176.600 -0.060 0.000 0.934 216 K CA -0.767 55.492 56.287 -0.047 0.000 0.802 216 K CB 1.983 34.455 32.500 -0.046 0.000 1.171 216 K HN 0.371 nan 8.250 nan 0.000 0.426 217 V N 1.697 121.559 119.914 -0.086 0.000 2.789 217 V HA 0.458 4.578 4.120 -0.000 0.000 0.311 217 V C -1.084 174.945 176.094 -0.108 0.000 1.073 217 V CA -1.010 61.234 62.300 -0.094 0.000 0.921 217 V CB 2.363 34.115 31.823 -0.118 0.000 1.009 217 V HN 0.613 nan 8.190 nan 0.000 0.426 218 D N 2.835 123.181 120.400 -0.090 0.000 2.278 218 D HA 0.658 5.298 4.640 -0.000 0.000 0.245 218 D C -0.564 175.685 176.300 -0.084 0.000 1.052 218 D CA -0.483 53.461 54.000 -0.095 0.000 0.834 218 D CB 2.267 43.029 40.800 -0.063 0.000 1.194 218 D HN 0.502 nan 8.370 nan 0.000 0.481 219 K N 1.536 121.875 120.400 -0.103 0.000 2.578 219 K HA 0.269 4.589 4.320 -0.000 0.000 0.250 219 K C -0.981 175.608 176.600 -0.018 0.000 0.955 219 K CA -0.778 55.473 56.287 -0.060 0.000 0.825 219 K CB 1.308 33.768 32.500 -0.067 0.000 1.151 219 K HN 0.165 nan 8.250 nan 0.000 0.432 220 K N 3.053 123.471 120.400 0.031 0.000 2.298 220 K HA 0.381 4.700 4.320 -0.000 0.000 0.280 220 K C -0.940 175.734 176.600 0.123 0.000 1.032 220 K CA -0.643 55.695 56.287 0.085 0.000 0.958 220 K CB 1.088 33.632 32.500 0.073 0.000 0.978 220 K HN 0.407 nan 8.250 nan 0.000 0.472 221 V N 4.375 124.411 119.914 0.204 0.000 2.417 221 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 221 V C -1.458 174.754 176.094 0.198 0.000 1.024 221 V CA -0.195 62.231 62.300 0.210 0.000 0.861 221 V CB 1.198 33.175 31.823 0.257 0.000 0.985 221 V HN 1.000 nan 8.190 nan 0.000 0.436 222 E N 6.808 127.093 120.200 0.141 0.000 2.367 222 E HA 0.602 4.951 4.350 -0.000 0.000 0.273 222 E C -3.028 173.628 176.600 0.094 0.000 0.903 222 E CA -2.504 53.971 56.400 0.125 0.000 0.764 222 E CB 1.935 31.695 29.700 0.099 0.000 1.252 222 E HN 0.492 nan 8.360 nan 0.000 0.446 223 P HA 0.001 nan 4.420 nan 0.000 0.276 223 P C -0.328 177.002 177.300 0.049 0.000 1.253 223 P CA -0.310 62.827 63.100 0.061 0.000 0.766 223 P CB 0.562 32.297 31.700 0.059 0.000 0.845 224 K N 2.262 122.686 120.400 0.039 0.000 2.916 224 K HA 0.312 4.632 4.320 -0.000 0.000 0.320 224 K C -0.282 176.334 176.600 0.026 0.000 1.032 224 K CA -0.238 56.068 56.287 0.032 0.000 1.074 224 K CB -0.632 31.883 32.500 0.025 0.000 1.192 224 K HN 0.441 nan 8.250 nan 0.000 0.468 225 S N -0.988 114.724 115.700 0.020 0.000 2.891 225 S HA 0.150 4.619 4.470 -0.000 0.000 0.141 225 S C 0.365 174.973 174.600 0.012 0.000 0.993 225 S CA -0.743 57.467 58.200 0.016 0.000 1.051 225 S CB -1.706 61.504 63.200 0.017 0.000 1.657 225 S HN 0.808 nan 8.310 nan 0.000 0.482 226 C N 0.000 119.306 119.300 0.009 0.000 2.653 226 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 226 C CA 0.000 59.022 59.018 0.006 0.000 1.963 226 C CB 0.000 27.742 27.740 0.003 0.000 2.134 226 C HN 0.000 nan 8.230 nan 0.000 0.568