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 3piq_1_G DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGNV VQPGGSLRLS cTASGFSFDD STMHWVRQAP GKGLQWVSLI DATA SEQUENCE WNGGRTYYAD SVKGRFTISR DNSKNSLYLQ LKTEDTAFYF cAKDKGDSMD DATA SEQUENCE GWGKGTTVTV SSASTKGPSV FPLAPXXXXX XXGTAALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKRV EP 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 0.000 175.981 176.094 -0.188 0.000 1.182 2 V CA 0.000 62.158 62.300 -0.237 0.000 1.235 2 V CB 0.000 31.660 31.823 -0.272 0.000 1.184 3 Q N 4.582 124.252 119.800 -0.217 0.000 2.389 3 Q HA 0.860 5.200 4.340 -0.000 0.000 0.277 3 Q C -1.588 174.367 176.000 -0.074 0.000 1.082 3 Q CA -0.894 54.855 55.803 -0.090 0.000 0.810 3 Q CB 3.575 32.303 28.738 -0.017 0.000 1.374 3 Q HN 0.658 nan 8.270 nan 0.000 0.422 4 L N 1.483 122.701 121.223 -0.009 0.000 2.596 4 L HA 0.415 4.755 4.340 -0.000 0.000 0.265 4 L C -1.197 175.710 176.870 0.061 0.000 0.962 4 L CA -0.664 54.194 54.840 0.031 0.000 0.891 4 L CB 2.181 44.262 42.059 0.037 0.000 1.248 4 L HN 0.325 nan 8.230 nan 0.000 0.410 5 V N 2.163 122.106 119.914 0.049 0.000 2.304 5 V HA 0.297 4.417 4.120 -0.000 0.000 0.278 5 V C 0.055 176.187 176.094 0.063 0.000 1.018 5 V CA -0.675 61.658 62.300 0.056 0.000 0.814 5 V CB 1.359 33.202 31.823 0.034 0.000 1.021 5 V HN 0.641 nan 8.190 nan 0.000 0.440 6 E N 2.636 122.899 120.200 0.104 0.000 2.409 6 E HA 0.607 4.957 4.350 -0.000 0.000 0.257 6 E C 0.167 176.813 176.600 0.076 0.000 1.150 6 E CA 0.047 56.526 56.400 0.131 0.000 0.942 6 E CB 0.878 30.699 29.700 0.201 0.000 0.979 6 E HN 0.865 nan 8.360 nan 0.000 0.447 7 S N -0.755 114.981 115.700 0.061 0.000 2.558 7 S HA 0.609 5.079 4.470 -0.000 0.000 0.277 7 S C -0.028 174.573 174.600 0.002 0.000 1.143 7 S CA -0.696 57.519 58.200 0.025 0.000 0.865 7 S CB 1.356 64.568 63.200 0.019 0.000 1.102 7 S HN 1.158 nan 8.310 nan 0.000 0.454 8 G N 0.229 109.021 108.800 -0.014 0.000 2.467 8 G HA2 0.360 4.320 3.960 -0.000 0.000 0.242 8 G HA3 0.360 4.320 3.960 -0.000 0.000 0.242 8 G C 0.213 175.066 174.900 -0.078 0.000 1.127 8 G CA -0.200 44.879 45.100 -0.035 0.000 0.924 8 G HN 1.652 nan 8.290 nan 0.000 0.499 9 G N -0.448 108.309 108.800 -0.073 0.000 2.590 9 G HA2 0.704 4.664 3.960 -0.000 0.000 0.310 9 G HA3 0.704 4.664 3.960 -0.000 0.000 0.310 9 G C -0.338 174.517 174.900 -0.074 0.000 1.347 9 G CA 0.081 45.118 45.100 -0.105 0.000 0.963 9 G HN 0.434 nan 8.290 nan 0.000 0.494 10 N N 0.269 118.922 118.700 -0.078 0.000 3.657 10 N HA 0.420 5.160 4.740 -0.000 0.000 0.320 10 N C -1.230 174.261 175.510 -0.032 0.000 1.445 10 N CA -0.246 52.776 53.050 -0.046 0.000 0.625 10 N CB 1.355 39.823 38.487 -0.031 0.000 3.293 10 N HN 0.253 nan 8.380 nan 0.000 0.536 11 V N 1.576 121.490 119.914 -0.000 0.000 2.448 11 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 11 V C -0.334 175.776 176.094 0.026 0.000 1.025 11 V CA -0.584 61.740 62.300 0.040 0.000 0.859 11 V CB 1.360 33.248 31.823 0.107 0.000 0.988 11 V HN 0.335 nan 8.190 nan 0.000 0.431 12 V N 3.848 123.776 119.914 0.022 0.000 3.001 12 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 12 V C -0.480 175.622 176.094 0.013 0.000 1.099 12 V CA -0.834 61.468 62.300 0.003 0.000 0.989 12 V CB 2.095 33.904 31.823 -0.023 0.000 1.040 12 V HN 0.887 nan 8.190 nan 0.000 0.434 13 Q N 1.725 121.524 119.800 -0.001 0.000 2.274 13 Q HA 0.441 4.781 4.340 -0.000 0.000 0.260 13 Q C -2.611 173.386 176.000 -0.006 0.000 0.974 13 Q CA -2.115 53.683 55.803 -0.008 0.000 0.876 13 Q CB 2.072 30.799 28.738 -0.019 0.000 1.297 13 Q HN 0.451 nan 8.270 nan 0.000 0.446 14 P HA -0.075 nan 4.420 nan 0.000 0.247 14 P C 0.032 177.330 177.300 -0.003 0.000 1.141 14 P CA 1.635 64.734 63.100 -0.002 0.000 0.858 14 P CB -0.039 31.656 31.700 -0.008 0.000 0.804 15 G N 2.284 111.086 108.800 0.003 0.000 2.428 15 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.199 15 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.199 15 G C 0.742 175.642 174.900 -0.000 0.000 1.005 15 G CA -0.136 44.965 45.100 0.002 0.000 0.671 15 G HN 0.769 nan 8.290 nan 0.000 0.485 16 G N 0.142 108.938 108.800 -0.007 0.000 2.393 16 G HA2 0.526 4.486 3.960 -0.000 0.000 0.268 16 G HA3 0.526 4.486 3.960 -0.000 0.000 0.268 16 G C 0.232 175.118 174.900 -0.023 0.000 1.472 16 G CA 1.220 46.311 45.100 -0.015 0.000 1.059 16 G HN 1.357 nan 8.290 nan 0.000 0.555 17 S N -2.402 113.272 115.700 -0.042 0.000 2.643 17 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 17 S C -1.628 172.912 174.600 -0.100 0.000 1.166 17 S CA -0.403 57.755 58.200 -0.070 0.000 0.815 17 S CB 1.909 65.073 63.200 -0.060 0.000 1.139 17 S HN 0.760 nan 8.310 nan 0.000 0.472 18 L N 1.007 122.139 121.223 -0.151 0.000 2.794 18 L HA 0.630 4.969 4.340 -0.000 0.000 0.261 18 L C -1.660 175.083 176.870 -0.213 0.000 0.989 18 L CA -0.226 54.512 54.840 -0.170 0.000 0.900 18 L CB 2.036 43.974 42.059 -0.200 0.000 1.473 18 L HN 0.771 nan 8.230 nan 0.000 0.414 19 R N 2.682 123.082 120.500 -0.166 0.000 2.483 19 R HA 0.763 5.103 4.340 -0.000 0.000 0.303 19 R C -1.750 174.482 176.300 -0.113 0.000 0.987 19 R CA -0.558 55.459 56.100 -0.137 0.000 0.881 19 R CB 1.124 31.397 30.300 -0.046 0.000 1.177 19 R HN 0.678 nan 8.270 nan 0.000 0.451 20 L N 2.368 123.483 121.223 -0.181 0.000 2.343 20 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 20 L C -0.011 176.889 176.870 0.051 0.000 1.056 20 L CA -0.497 54.254 54.840 -0.149 0.000 0.804 20 L CB 2.024 43.834 42.059 -0.416 0.000 1.203 20 L HN 0.628 nan 8.230 nan 0.000 0.440 21 S N 0.010 115.745 115.700 0.059 0.000 2.726 21 S HA 0.613 5.083 4.470 -0.000 0.000 0.308 21 S C -1.217 173.409 174.600 0.044 0.000 1.115 21 S CA -0.608 57.570 58.200 -0.038 0.000 0.965 21 S CB 2.130 65.287 63.200 -0.072 0.000 1.145 21 S HN 0.679 nan 8.310 nan 0.000 0.532 22 c N 2.132 120.666 118.600 -0.111 0.000 2.727 22 c HA 0.561 5.131 4.570 -0.000 0.000 0.369 22 c C -0.585 173.438 174.090 -0.113 0.000 1.067 22 c CA -0.344 55.957 56.329 -0.046 0.000 1.273 22 c CB -0.061 42.419 42.510 -0.050 0.000 1.778 22 c HN 0.865 nan 8.230 nan 0.000 0.467 23 T N 5.106 119.624 114.554 -0.059 0.000 2.728 23 T HA 0.651 5.001 4.350 -0.000 0.000 0.296 23 T C 0.272 174.951 174.700 -0.035 0.000 0.940 23 T CA 0.087 62.144 62.100 -0.071 0.000 1.013 23 T CB 0.982 69.829 68.868 -0.035 0.000 0.912 23 T HN 1.004 nan 8.240 nan 0.000 0.484 24 A N 3.189 125.968 122.820 -0.068 0.000 2.350 24 A HA 0.988 5.308 4.320 -0.000 0.000 0.318 24 A C -0.003 177.672 177.584 0.152 0.000 1.132 24 A CA -0.711 51.386 52.037 0.101 0.000 0.811 24 A CB 1.339 20.477 19.000 0.229 0.000 1.313 24 A HN 1.086 nan 8.150 nan 0.000 0.454 25 S N -1.617 114.324 115.700 0.403 0.000 2.645 25 S HA 0.559 5.029 4.470 -0.000 0.000 0.268 25 S C 0.212 175.051 174.600 0.397 0.000 1.110 25 S CA 0.256 58.646 58.200 0.318 0.000 0.823 25 S CB 0.387 63.658 63.200 0.119 0.000 1.091 25 S HN 2.729 nan 8.310 nan 0.000 0.466 26 G N 0.523 109.520 108.800 0.329 0.000 2.137 26 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.237 26 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.237 26 G C -0.096 175.043 174.900 0.399 0.000 1.002 26 G CA 0.629 45.874 45.100 0.241 0.000 0.702 26 G HN 2.068 nan 8.290 nan 0.000 0.515 27 F N -2.798 117.175 119.950 0.038 0.000 3.122 27 F HA 0.677 5.204 4.527 -0.000 0.000 0.325 27 F C 0.056 175.899 175.800 0.070 0.000 1.162 27 F CA -0.946 57.084 58.000 0.050 0.000 0.876 27 F CB 0.575 39.611 39.000 0.059 0.000 1.429 27 F HN 0.511 nan 8.300 nan 0.000 0.484 28 S N 1.018 116.681 115.700 -0.063 0.000 2.415 28 S HA 0.270 4.740 4.470 -0.000 0.000 0.313 28 S C 0.033 174.443 174.600 -0.318 0.000 1.067 28 S CA -0.571 57.528 58.200 -0.168 0.000 1.099 28 S CB 0.441 63.597 63.200 -0.073 0.000 0.991 28 S HN 0.622 nan 8.310 nan 0.000 0.491 29 F N 3.927 123.534 119.950 -0.573 0.000 2.102 29 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 29 F C 1.857 177.542 175.800 -0.192 0.000 1.105 29 F CA 2.041 59.740 58.000 -0.500 0.000 1.239 29 F CB -0.477 38.296 39.000 -0.380 0.000 0.991 29 F HN 0.674 nan 8.300 nan 0.000 0.474 30 D N -1.486 118.876 120.400 -0.063 0.000 2.309 30 D HA -0.167 4.473 4.640 -0.000 0.000 0.212 30 D C 1.012 177.251 176.300 -0.101 0.000 0.968 30 D CA 1.151 55.134 54.000 -0.028 0.000 0.882 30 D CB -0.777 40.036 40.800 0.022 0.000 0.918 30 D HN 0.268 nan 8.370 nan 0.000 0.503 31 D N -0.540 119.753 120.400 -0.179 0.000 2.363 31 D HA 0.153 4.793 4.640 -0.000 0.000 0.214 31 D C -0.152 176.084 176.300 -0.107 0.000 1.093 31 D CA 0.015 53.880 54.000 -0.226 0.000 0.837 31 D CB 0.513 41.190 40.800 -0.205 0.000 0.948 31 D HN 0.042 nan 8.370 nan 0.000 0.507 32 S N -0.597 115.044 115.700 -0.098 0.000 2.718 32 S HA 0.574 5.044 4.470 -0.000 0.000 0.300 32 S C 0.211 174.782 174.600 -0.049 0.000 1.117 32 S CA -0.724 57.439 58.200 -0.061 0.000 1.002 32 S CB 1.899 65.057 63.200 -0.071 0.000 1.092 32 S HN 0.161 nan 8.310 nan 0.000 0.542 33 T N 0.302 114.840 114.554 -0.027 0.000 3.064 33 T HA 0.440 4.790 4.350 -0.000 0.000 0.367 33 T C -0.149 174.478 174.700 -0.122 0.000 1.202 33 T CA -0.893 61.170 62.100 -0.062 0.000 1.133 33 T CB -0.097 68.766 68.868 -0.008 0.000 1.074 33 T HN 0.269 nan 8.240 nan 0.000 0.519 34 M N 2.764 122.264 119.600 -0.168 0.000 2.198 34 M HA 0.381 4.861 4.480 -0.000 0.000 0.315 34 M C 0.480 176.620 176.300 -0.266 0.000 1.134 34 M CA 0.072 55.276 55.300 -0.160 0.000 1.171 34 M CB -0.241 32.257 32.600 -0.170 0.000 1.413 34 M HN 0.596 nan 8.290 nan 0.000 0.467 35 H N -1.031 117.959 119.070 -0.134 0.000 2.834 35 H HA 0.419 4.975 4.556 -0.000 0.000 0.369 35 H C -1.448 173.792 175.328 -0.145 0.000 1.174 35 H CA -0.387 55.656 56.048 -0.009 0.000 1.165 35 H CB 1.605 31.420 29.762 0.088 0.000 1.820 35 H HN 0.699 nan 8.280 nan 0.000 0.558 36 W N 1.515 122.974 121.300 0.266 0.000 2.475 36 W HA 0.455 5.115 4.660 -0.000 0.000 0.320 36 W C -0.986 175.667 176.519 0.224 0.000 1.022 36 W CA -0.565 56.908 57.345 0.213 0.000 1.240 36 W CB 1.592 31.132 29.460 0.133 0.000 1.328 36 W HN 0.098 nan 8.180 nan 0.000 0.439 37 V N 5.265 125.576 119.914 0.662 0.000 2.531 37 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 37 V C 0.054 176.451 176.094 0.505 0.000 1.034 37 V CA -1.025 61.602 62.300 0.545 0.000 0.865 37 V CB 1.501 33.686 31.823 0.603 0.000 0.995 37 V HN 0.605 nan 8.190 nan 0.000 0.424 38 R N 3.724 124.342 120.500 0.197 0.000 2.797 38 R HA 0.842 5.182 4.340 -0.000 0.000 0.251 38 R C -0.780 175.584 176.300 0.106 0.000 1.107 38 R CA -0.922 55.089 56.100 -0.148 0.000 1.084 38 R CB 1.813 31.658 30.300 -0.757 0.000 1.205 38 R HN 0.595 nan 8.270 nan 0.000 0.515 39 Q N 0.822 120.677 119.800 0.092 0.000 2.444 39 Q HA 0.336 4.676 4.340 -0.000 0.000 0.239 39 Q C -1.476 174.659 176.000 0.225 0.000 0.853 39 Q CA -0.419 55.507 55.803 0.205 0.000 0.856 39 Q CB 2.000 30.937 28.738 0.331 0.000 1.413 39 Q HN 0.888 nan 8.270 nan 0.000 0.437 40 A N 4.466 127.373 122.820 0.145 0.000 2.492 40 A HA 0.360 4.680 4.320 -0.000 0.000 0.236 40 A C -2.241 175.474 177.584 0.218 0.000 1.078 40 A CA -0.630 51.495 52.037 0.147 0.000 0.773 40 A CB -0.309 18.750 19.000 0.098 0.000 1.023 40 A HN 0.535 nan 8.150 nan 0.000 0.504 41 P HA 0.209 nan 4.420 nan 0.000 0.261 41 P C 0.872 178.274 177.300 0.170 0.000 1.203 41 P CA 1.876 65.139 63.100 0.272 0.000 0.767 41 P CB 0.273 32.097 31.700 0.207 0.000 0.785 42 G N 1.852 110.736 108.800 0.141 0.000 2.225 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 42 G C 0.298 175.240 174.900 0.070 0.000 1.024 42 G CA 0.216 45.366 45.100 0.084 0.000 0.784 42 G HN 0.445 nan 8.290 nan 0.000 0.507 43 K N -0.523 119.927 120.400 0.082 0.000 2.312 43 K HA 0.742 5.062 4.320 -0.000 0.000 0.236 43 K C 0.899 177.532 176.600 0.056 0.000 1.079 43 K CA -0.051 56.276 56.287 0.067 0.000 0.900 43 K CB 0.595 33.142 32.500 0.077 0.000 1.297 43 K HN 0.334 nan 8.250 nan 0.000 0.498 44 G N 0.272 109.102 108.800 0.051 0.000 2.504 44 G HA2 0.421 4.381 3.960 -0.000 0.000 0.288 44 G HA3 0.421 4.381 3.960 -0.000 0.000 0.288 44 G C -0.134 174.802 174.900 0.060 0.000 1.182 44 G CA -0.695 44.429 45.100 0.039 0.000 0.894 44 G HN 0.299 nan 8.290 nan 0.000 0.521 45 L N 0.164 121.414 121.223 0.046 0.000 2.485 45 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 45 L C 0.521 177.473 176.870 0.135 0.000 1.207 45 L CA 0.368 55.259 54.840 0.085 0.000 0.855 45 L CB 0.671 42.759 42.059 0.048 0.000 1.114 45 L HN 0.502 nan 8.230 nan 0.000 0.485 46 Q N 2.336 122.247 119.800 0.184 0.000 2.305 46 Q HA 0.191 4.531 4.340 -0.000 0.000 0.271 46 Q C -1.581 174.604 176.000 0.307 0.000 1.046 46 Q CA -0.800 55.132 55.803 0.215 0.000 0.798 46 Q CB 2.064 30.893 28.738 0.151 0.000 1.286 46 Q HN 0.558 nan 8.270 nan 0.000 0.435 47 W N 5.358 126.756 121.300 0.163 0.000 2.287 47 W HA 0.330 4.990 4.660 -0.000 0.000 0.313 47 W C -0.508 176.157 176.519 0.243 0.000 1.267 47 W CA -0.088 57.385 57.345 0.214 0.000 1.201 47 W CB 0.913 30.482 29.460 0.181 0.000 1.196 47 W HN 0.538 nan 8.180 nan 0.000 0.536 48 V N 3.713 123.415 119.914 -0.354 0.000 2.484 48 V HA 0.150 4.270 4.120 -0.000 0.000 0.236 48 V C 0.751 176.330 176.094 -0.858 0.000 1.062 48 V CA 1.335 63.426 62.300 -0.349 0.000 1.081 48 V CB -0.411 31.450 31.823 0.063 0.000 0.751 48 V HN 0.647 nan 8.190 nan 0.000 0.484 49 S N 0.072 115.251 115.700 -0.869 0.000 2.615 49 S HA 0.667 5.137 4.470 -0.000 0.000 0.268 49 S C -1.669 173.002 174.600 0.119 0.000 1.146 49 S CA -0.746 57.114 58.200 -0.566 0.000 0.818 49 S CB 1.719 65.012 63.200 0.155 0.000 1.111 49 S HN 0.553 nan 8.310 nan 0.000 0.465 50 L N -0.018 121.472 121.223 0.445 0.000 2.327 50 L HA 0.963 5.303 4.340 -0.000 0.000 0.258 50 L C -0.489 176.444 176.870 0.104 0.000 1.024 50 L CA -0.826 54.126 54.840 0.186 0.000 0.825 50 L CB 1.234 43.351 42.059 0.096 0.000 1.386 50 L HN 1.092 nan 8.230 nan 0.000 0.417 51 I N -0.802 119.739 120.570 -0.048 0.000 3.524 51 I HA 0.328 4.498 4.170 -0.000 0.000 0.312 51 I C -0.247 175.807 176.117 -0.105 0.000 1.203 51 I CA -0.845 60.417 61.300 -0.063 0.000 0.974 51 I CB 1.993 39.973 38.000 -0.033 0.000 1.352 51 I HN 0.995 nan 8.210 nan 0.000 0.475 52 W N 1.578 122.799 121.300 -0.132 0.000 2.576 52 W HA 0.043 4.703 4.660 0.000 0.000 0.270 52 W C 0.618 177.056 176.519 -0.134 0.000 1.255 52 W CA 1.139 58.383 57.345 -0.168 0.000 1.314 52 W CB -0.836 28.539 29.460 -0.143 0.000 1.101 52 W HN 0.656 nan 8.180 nan 0.000 0.595 53 N N 0.232 118.271 118.700 -1.103 0.000 2.171 53 N HA 0.151 4.891 4.740 -0.000 0.000 0.212 53 N C 1.459 176.643 175.510 -0.543 0.000 1.184 53 N CA 0.625 53.052 53.050 -1.038 0.000 0.888 53 N CB -0.245 37.221 38.487 -1.702 0.000 1.038 53 N HN 0.210 nan 8.380 nan 0.000 0.517 54 G N -0.456 108.095 108.800 -0.414 0.000 2.136 54 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 54 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 54 G C 0.966 175.702 174.900 -0.272 0.000 0.989 54 G CA 0.455 45.394 45.100 -0.268 0.000 0.682 54 G HN 0.655 nan 8.290 nan 0.000 0.522 55 G N 0.772 109.376 108.800 -0.327 0.000 2.545 55 G HA2 0.065 4.025 3.960 -0.000 0.000 0.217 55 G HA3 0.065 4.025 3.960 -0.000 0.000 0.217 55 G C 0.934 175.701 174.900 -0.222 0.000 1.218 55 G CA 1.200 46.148 45.100 -0.254 0.000 0.787 55 G HN 1.198 nan 8.290 nan 0.000 0.571 56 R N 0.130 120.487 120.500 -0.238 0.000 2.494 56 R HA 0.578 4.918 4.340 -0.000 0.000 0.305 56 R C -1.681 174.355 176.300 -0.440 0.000 0.959 56 R CA -0.377 55.519 56.100 -0.340 0.000 0.864 56 R CB 1.428 31.552 30.300 -0.293 0.000 1.159 56 R HN 0.142 nan 8.270 nan 0.000 0.446 57 T N 0.471 114.681 114.554 -0.573 0.000 3.050 57 T HA 0.343 4.693 4.350 -0.000 0.000 0.310 57 T C -0.934 173.446 174.700 -0.532 0.000 0.978 57 T CA -0.758 61.067 62.100 -0.458 0.000 1.013 57 T CB 0.316 68.999 68.868 -0.308 0.000 1.000 57 T HN 0.483 nan 8.240 nan 0.000 0.447 58 Y N 1.675 122.003 120.300 0.046 0.000 2.352 58 Y HA 0.672 5.222 4.550 -0.000 0.000 0.326 58 Y C -0.278 175.779 175.900 0.262 0.000 1.166 58 Y CA -1.246 56.947 58.100 0.154 0.000 1.182 58 Y CB 0.916 39.597 38.460 0.369 0.000 1.216 58 Y HN 0.543 nan 8.280 nan 0.000 0.474 59 Y N 0.336 120.825 120.300 0.316 0.000 2.446 59 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 59 Y C 0.134 176.104 175.900 0.117 0.000 0.984 59 Y CA -2.535 55.624 58.100 0.098 0.000 1.058 59 Y CB 1.510 40.008 38.460 0.063 0.000 1.220 59 Y HN 0.732 nan 8.280 nan 0.000 0.455 60 A N 2.459 125.328 122.820 0.082 0.000 2.524 60 A HA 0.090 4.410 4.320 -0.000 0.000 0.250 60 A C 0.957 178.610 177.584 0.115 0.000 1.078 60 A CA -0.147 51.977 52.037 0.146 0.000 0.761 60 A CB -0.010 18.996 19.000 0.010 0.000 1.012 60 A HN 0.798 nan 8.150 nan 0.000 0.500 61 D N 1.890 122.382 120.400 0.153 0.000 2.354 61 D HA -0.142 4.498 4.640 -0.000 0.000 0.216 61 D C 2.136 178.452 176.300 0.028 0.000 0.970 61 D CA 1.765 55.822 54.000 0.094 0.000 0.905 61 D CB 0.019 40.878 40.800 0.098 0.000 0.903 61 D HN 0.717 nan 8.370 nan 0.000 0.508 62 S N -0.243 115.460 115.700 0.006 0.000 2.406 62 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 62 S C 1.651 176.160 174.600 -0.151 0.000 1.020 62 S CA 0.706 58.878 58.200 -0.046 0.000 0.965 62 S CB -0.130 63.056 63.200 -0.023 0.000 0.798 62 S HN 0.150 nan 8.310 nan 0.000 0.488 63 V N -1.358 118.416 119.914 -0.234 0.000 2.940 63 V HA 0.539 4.659 4.120 -0.000 0.000 0.366 63 V C -0.173 175.720 176.094 -0.335 0.000 1.353 63 V CA -0.940 61.071 62.300 -0.481 0.000 1.232 63 V CB -0.438 30.794 31.823 -0.985 0.000 1.278 63 V HN 0.159 nan 8.190 nan 0.000 0.546 64 K N 2.429 122.749 120.400 -0.134 0.000 2.378 64 K HA 0.535 4.855 4.320 -0.000 0.000 0.288 64 K C 1.091 177.677 176.600 -0.023 0.000 1.057 64 K CA 1.069 57.346 56.287 -0.016 0.000 0.971 64 K CB -0.032 32.497 32.500 0.048 0.000 0.975 64 K HN 1.209 nan 8.250 nan 0.000 0.475 65 G N 4.286 113.097 108.800 0.017 0.000 2.140 65 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.211 65 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.211 65 G C 0.453 175.353 174.900 -0.000 0.000 1.013 65 G CA 0.350 45.468 45.100 0.029 0.000 0.705 65 G HN 0.664 nan 8.290 nan 0.000 0.508 66 R N -1.912 118.565 120.500 -0.038 0.000 2.702 66 R HA 0.318 4.658 4.340 -0.000 0.000 0.223 66 R C -0.006 176.467 176.300 0.289 0.000 0.953 66 R CA -0.022 56.092 56.100 0.024 0.000 1.068 66 R CB 0.616 30.845 30.300 -0.118 0.000 1.600 66 R HN 0.229 nan 8.270 nan 0.000 0.602 67 F N 0.819 120.647 119.950 -0.205 0.000 2.541 67 F HA 0.589 5.116 4.527 -0.000 0.000 0.331 67 F C 0.225 175.832 175.800 -0.321 0.000 1.057 67 F CA -1.173 56.653 58.000 -0.290 0.000 0.975 67 F CB 2.043 40.810 39.000 -0.387 0.000 1.246 67 F HN -0.331 nan 8.300 nan 0.000 0.484 68 T N 2.745 117.266 114.554 -0.055 0.000 3.032 68 T HA 0.482 4.832 4.350 -0.000 0.000 0.312 68 T C -1.141 173.617 174.700 0.097 0.000 1.078 68 T CA -0.401 61.732 62.100 0.055 0.000 1.028 68 T CB 1.863 70.784 68.868 0.088 0.000 1.091 68 T HN 0.528 nan 8.240 nan 0.000 0.457 69 I N 3.140 123.871 120.570 0.269 0.000 2.493 69 I HA 0.801 4.971 4.170 -0.000 0.000 0.298 69 I C -0.447 175.834 176.117 0.273 0.000 0.998 69 I CA -0.212 61.290 61.300 0.337 0.000 1.137 69 I CB 1.283 39.565 38.000 0.470 0.000 1.310 69 I HN 0.820 nan 8.210 nan 0.000 0.445 70 S N 6.559 122.439 115.700 0.301 0.000 2.625 70 S HA 0.767 5.237 4.470 -0.000 0.000 0.271 70 S C -1.120 173.681 174.600 0.335 0.000 1.161 70 S CA -1.043 57.299 58.200 0.237 0.000 0.820 70 S CB 2.138 65.432 63.200 0.156 0.000 1.137 70 S HN 0.894 nan 8.310 nan 0.000 0.470 71 R N -0.195 120.471 120.500 0.275 0.000 2.604 71 R HA 0.697 5.037 4.340 -0.000 0.000 0.270 71 R C -2.389 174.106 176.300 0.326 0.000 1.052 71 R CA -0.668 55.649 56.100 0.361 0.000 0.902 71 R CB 1.465 31.893 30.300 0.214 0.000 1.233 71 R HN 0.571 nan 8.270 nan 0.000 0.455 72 D N 1.439 122.099 120.400 0.433 0.000 2.446 72 D HA 0.256 4.896 4.640 -0.000 0.000 0.251 72 D C -0.304 176.186 176.300 0.316 0.000 1.137 72 D CA -0.629 53.553 54.000 0.302 0.000 0.890 72 D CB 1.145 42.104 40.800 0.265 0.000 1.071 72 D HN 0.575 nan 8.370 nan 0.000 0.528 73 N N 0.585 119.483 118.700 0.329 0.000 2.364 73 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 73 N C 1.459 177.087 175.510 0.198 0.000 1.022 73 N CA 1.094 54.388 53.050 0.407 0.000 0.883 73 N CB -0.001 38.663 38.487 0.296 0.000 0.965 73 N HN 0.401 nan 8.380 nan 0.000 0.438 74 S N -0.840 114.937 115.700 0.128 0.000 2.603 74 S HA 0.152 4.622 4.470 -0.000 0.000 0.220 74 S C 1.075 175.694 174.600 0.032 0.000 0.967 74 S CA 0.360 58.601 58.200 0.068 0.000 0.920 74 S CB 0.110 63.347 63.200 0.061 0.000 0.773 74 S HN 0.220 nan 8.310 nan 0.000 0.529 75 K N 0.631 121.041 120.400 0.017 0.000 2.517 75 K HA 0.241 4.561 4.320 -0.000 0.000 0.210 75 K C -0.634 175.873 176.600 -0.155 0.000 1.166 75 K CA -0.341 55.931 56.287 -0.025 0.000 1.030 75 K CB 0.384 32.911 32.500 0.045 0.000 0.974 75 K HN 0.086 nan 8.250 nan 0.000 0.585 76 N N 1.765 120.269 118.700 -0.326 0.000 2.696 76 N HA -0.136 4.604 4.740 -0.000 0.000 0.256 76 N C -1.357 173.709 175.510 -0.740 0.000 1.031 76 N CA 0.975 53.544 53.050 -0.803 0.000 0.730 76 N CB -1.129 37.078 38.487 -0.467 0.000 0.894 76 N HN 0.062 nan 8.380 nan 0.000 0.544 77 S N 0.190 115.557 115.700 -0.556 0.000 2.547 77 S HA 0.692 5.162 4.470 -0.000 0.000 0.281 77 S C -0.517 174.034 174.600 -0.083 0.000 1.118 77 S CA -0.770 57.249 58.200 -0.301 0.000 0.947 77 S CB 2.707 65.806 63.200 -0.168 0.000 1.053 77 S HN 0.315 nan 8.310 nan 0.000 0.482 78 L N 3.067 124.152 121.223 -0.230 0.000 2.362 78 L HA 0.748 5.088 4.340 -0.000 0.000 0.271 78 L C -1.976 174.781 176.870 -0.189 0.000 1.002 78 L CA -0.364 54.456 54.840 -0.034 0.000 0.818 78 L CB 0.955 42.995 42.059 -0.033 0.000 1.298 78 L HN 0.709 nan 8.230 nan 0.000 0.420 79 Y N 4.488 124.993 120.300 0.342 0.000 2.570 79 Y HA 0.763 5.313 4.550 0.000 0.000 0.345 79 Y C -1.002 175.149 175.900 0.419 0.000 1.014 79 Y CA -0.973 57.328 58.100 0.335 0.000 1.063 79 Y CB 2.107 40.665 38.460 0.164 0.000 1.272 79 Y HN 0.527 nan 8.280 nan 0.000 0.477 80 L N 2.649 124.026 121.223 0.257 0.000 2.541 80 L HA 0.469 4.809 4.340 -0.000 0.000 0.266 80 L C -1.165 175.535 176.870 -0.284 0.000 0.966 80 L CA -0.574 54.180 54.840 -0.143 0.000 0.871 80 L CB 1.536 43.040 42.059 -0.924 0.000 1.232 80 L HN 0.705 nan 8.230 nan 0.000 0.408 81 Q N 3.771 123.446 119.800 -0.208 0.000 2.227 81 Q HA 0.908 5.248 4.340 -0.000 0.000 0.245 81 Q C -1.679 174.089 176.000 -0.386 0.000 0.926 81 Q CA -0.094 55.573 55.803 -0.226 0.000 0.895 81 Q CB 1.452 30.131 28.738 -0.099 0.000 1.230 81 Q HN 0.728 nan 8.270 nan 0.000 0.450 82 L N 1.233 122.502 121.223 0.077 0.000 2.794 82 L HA 0.535 4.875 4.340 -0.000 0.000 0.261 82 L C -0.993 175.912 176.870 0.058 0.000 0.989 82 L CA -0.887 54.013 54.840 0.100 0.000 0.900 82 L CB 2.239 44.333 42.059 0.059 0.000 1.473 82 L HN 0.580 nan 8.230 nan 0.000 0.414 83 K N -1.069 119.369 120.400 0.064 0.000 2.395 83 K HA 0.471 4.791 4.320 -0.000 0.000 0.245 83 K C 0.521 177.147 176.600 0.043 0.000 1.017 83 K CA -0.288 56.021 56.287 0.035 0.000 0.852 83 K CB 2.100 34.611 32.500 0.018 0.000 1.311 83 K HN 0.752 nan 8.250 nan 0.000 0.452 84 T N -1.914 112.656 114.554 0.028 0.000 2.833 84 T HA -0.140 4.209 4.350 -0.000 0.000 0.269 84 T C 1.273 175.997 174.700 0.041 0.000 1.054 84 T CA 1.378 63.497 62.100 0.031 0.000 1.135 84 T CB -0.174 68.703 68.868 0.016 0.000 0.869 84 T HN 0.515 nan 8.240 nan 0.000 0.466 85 E N 1.685 121.906 120.200 0.036 0.000 2.209 85 E HA -0.081 4.268 4.350 -0.000 0.000 0.196 85 E C 1.653 178.292 176.600 0.065 0.000 0.993 85 E CA 1.147 57.570 56.400 0.039 0.000 0.819 85 E CB -0.340 29.373 29.700 0.022 0.000 0.745 85 E HN 0.596 nan 8.360 nan 0.000 0.477 86 D N 0.065 120.522 120.400 0.094 0.000 2.363 86 D HA -0.021 4.619 4.640 -0.000 0.000 0.226 86 D C -0.178 176.236 176.300 0.189 0.000 1.020 86 D CA 0.425 54.529 54.000 0.172 0.000 0.892 86 D CB -0.125 40.829 40.800 0.255 0.000 0.900 86 D HN 0.023 nan 8.370 nan 0.000 0.531 87 T N 1.368 115.990 114.554 0.114 0.000 2.799 87 T HA 0.492 4.842 4.350 -0.000 0.000 0.296 87 T C 0.279 175.015 174.700 0.059 0.000 0.947 87 T CA -0.065 62.087 62.100 0.086 0.000 1.141 87 T CB 0.965 69.863 68.868 0.049 0.000 0.891 87 T HN 0.182 nan 8.240 nan 0.000 0.533 88 A N 3.409 126.255 122.820 0.043 0.000 2.415 88 A HA 0.619 4.938 4.320 -0.000 0.000 0.294 88 A C -1.495 176.005 177.584 -0.140 0.000 1.019 88 A CA -1.051 50.949 52.037 -0.062 0.000 0.603 88 A CB 0.328 19.299 19.000 -0.049 0.000 1.382 88 A HN 0.558 nan 8.150 nan 0.000 0.483 89 F N -0.351 119.554 119.950 -0.074 0.000 2.406 89 F HA 0.590 5.117 4.527 -0.000 0.000 0.327 89 F C -0.132 175.471 175.800 -0.329 0.000 1.153 89 F CA 0.842 58.764 58.000 -0.130 0.000 1.218 89 F CB 0.652 39.542 39.000 -0.184 0.000 1.215 89 F HN 0.423 nan 8.300 nan 0.000 0.570 90 Y N 1.235 121.459 120.300 -0.128 0.000 2.331 90 Y HA 0.438 4.988 4.550 -0.000 0.000 0.326 90 Y C -1.025 174.835 175.900 -0.067 0.000 1.020 90 Y CA -0.942 57.137 58.100 -0.034 0.000 1.136 90 Y CB 1.181 39.609 38.460 -0.052 0.000 1.157 90 Y HN 0.311 nan 8.280 nan 0.000 0.444 91 F N 2.384 122.650 119.950 0.525 0.000 2.458 91 F HA 0.614 5.141 4.527 -0.000 0.000 0.330 91 F C 0.171 176.300 175.800 0.548 0.000 1.082 91 F CA -1.226 57.082 58.000 0.513 0.000 0.995 91 F CB 1.102 40.419 39.000 0.529 0.000 1.170 91 F HN 0.471 nan 8.300 nan 0.000 0.478 92 c N 1.363 120.231 118.600 0.447 0.000 2.329 92 c HA 0.971 5.541 4.570 -0.000 0.000 0.329 92 c C -0.044 174.022 174.090 -0.039 0.000 1.275 92 c CA -0.460 55.822 56.329 -0.077 0.000 1.726 92 c CB -0.165 42.058 42.510 -0.479 0.000 2.291 92 c HN 1.054 nan 8.230 nan 0.000 0.514 93 A N 3.568 126.291 122.820 -0.162 0.000 2.389 93 A HA 0.948 5.268 4.320 -0.000 0.000 0.293 93 A C -0.733 176.755 177.584 -0.160 0.000 1.186 93 A CA -0.768 51.074 52.037 -0.325 0.000 0.828 93 A CB 1.309 19.861 19.000 -0.745 0.000 1.369 93 A HN 1.066 nan 8.150 nan 0.000 0.446 94 K N 0.301 120.587 120.400 -0.190 0.000 2.422 94 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 94 K C -2.224 174.390 176.600 0.024 0.000 0.933 94 K CA -0.485 55.796 56.287 -0.011 0.000 0.798 94 K CB 1.911 34.426 32.500 0.026 0.000 1.238 94 K HN 0.650 nan 8.250 nan 0.000 0.428 95 D N 2.767 123.228 120.400 0.103 0.000 2.787 95 D HA 0.239 4.879 4.640 -0.000 0.000 0.246 95 D C 0.133 176.479 176.300 0.077 0.000 1.150 95 D CA -0.407 53.657 54.000 0.107 0.000 0.864 95 D CB 2.004 42.937 40.800 0.221 0.000 1.481 95 D HN 0.584 nan 8.370 nan 0.000 0.509 96 K N 1.475 121.911 120.400 0.060 0.000 2.209 96 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 96 K C 0.991 177.617 176.600 0.043 0.000 1.048 96 K CA 0.892 57.209 56.287 0.049 0.000 0.940 96 K CB -0.078 32.444 32.500 0.037 0.000 0.729 96 K HN 0.712 nan 8.250 nan 0.000 0.451 97 G N 2.665 111.498 108.800 0.055 0.000 2.182 97 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 97 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 97 G C -0.824 174.103 174.900 0.045 0.000 1.042 97 G CA -0.047 45.089 45.100 0.059 0.000 0.775 97 G HN 0.231 nan 8.290 nan 0.000 0.501 98 D N 0.684 121.106 120.400 0.036 0.000 2.458 98 D HA 0.422 5.062 4.640 -0.000 0.000 0.243 98 D C 1.139 177.455 176.300 0.027 0.000 1.146 98 D CA 1.289 55.304 54.000 0.025 0.000 0.877 98 D CB 1.084 41.895 40.800 0.019 0.000 1.176 98 D HN 0.707 nan 8.370 nan 0.000 0.461 99 S N 0.628 116.342 115.700 0.023 0.000 2.686 99 S HA 0.258 4.728 4.470 -0.000 0.000 0.223 99 S C -0.242 174.368 174.600 0.018 0.000 0.885 99 S CA -0.795 57.420 58.200 0.024 0.000 1.115 99 S CB -0.257 62.965 63.200 0.036 0.000 1.459 99 S HN 0.131 nan 8.310 nan 0.000 0.444 100 M N 3.101 122.621 119.600 -0.133 0.000 2.274 100 M HA 0.464 4.944 4.480 -0.000 0.000 0.344 100 M C 0.556 176.815 176.300 -0.069 0.000 1.161 100 M CA 0.054 55.224 55.300 -0.216 0.000 1.126 100 M CB 0.650 32.895 32.600 -0.593 0.000 1.522 100 M HN 0.370 nan 8.290 nan 0.000 0.461 101 D N -0.754 119.586 120.400 -0.101 0.000 2.538 101 D HA 0.276 4.916 4.640 -0.000 0.000 0.241 101 D C -0.206 176.091 176.300 -0.004 0.000 1.297 101 D CA -0.135 53.870 54.000 0.008 0.000 0.804 101 D CB 0.198 41.008 40.800 0.015 0.000 1.122 101 D HN 0.671 nan 8.370 nan 0.000 0.519 102 G N 0.335 109.044 108.800 -0.152 0.000 2.684 102 G HA2 0.460 4.420 3.960 -0.000 0.000 0.289 102 G HA3 0.460 4.420 3.960 -0.000 0.000 0.289 102 G C -1.806 172.956 174.900 -0.230 0.000 1.416 102 G CA -0.928 44.110 45.100 -0.103 0.000 1.235 102 G HN -0.041 nan 8.290 nan 0.000 0.576 103 W N 1.157 122.448 121.300 -0.016 0.000 2.736 103 W HA 0.772 5.432 4.660 -0.000 0.000 0.355 103 W C 0.623 177.188 176.519 0.075 0.000 1.102 103 W CA -0.362 57.004 57.345 0.035 0.000 1.164 103 W CB 2.190 31.644 29.460 -0.010 0.000 1.422 103 W HN 0.780 nan 8.180 nan 0.000 0.572 104 G N 0.052 109.111 108.800 0.433 0.000 2.887 104 G HA2 0.414 4.374 3.960 -0.000 0.000 0.277 104 G HA3 0.414 4.374 3.960 -0.000 0.000 0.277 104 G C 0.310 175.443 174.900 0.389 0.000 1.346 104 G CA -0.738 44.555 45.100 0.322 0.000 1.058 104 G HN 0.490 nan 8.290 nan 0.000 0.535 105 K N -1.249 119.303 120.400 0.253 0.000 2.020 105 K HA 0.485 4.805 4.320 -0.000 0.000 0.206 105 K C 0.987 177.665 176.600 0.131 0.000 1.038 105 K CA 0.641 57.047 56.287 0.200 0.000 0.947 105 K CB -0.316 32.257 32.500 0.122 0.000 0.744 105 K HN 1.524 nan 8.250 nan 0.000 0.442 106 G N 0.624 109.478 108.800 0.091 0.000 2.539 106 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.686 106 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.686 106 G C -0.861 174.066 174.900 0.046 0.000 1.258 106 G CA -0.472 44.625 45.100 -0.005 0.000 0.846 106 G HN 0.542 nan 8.290 nan 0.000 0.647 107 T N -1.218 113.371 114.554 0.057 0.000 2.881 107 T HA 0.686 5.036 4.350 -0.000 0.000 0.291 107 T C 0.202 174.914 174.700 0.021 0.000 0.990 107 T CA -0.037 62.085 62.100 0.036 0.000 0.976 107 T CB 1.680 70.550 68.868 0.004 0.000 0.970 107 T HN 0.986 nan 8.240 nan 0.000 0.438 108 T N 2.856 117.395 114.554 -0.025 0.000 2.940 108 T HA 0.410 4.760 4.350 -0.000 0.000 0.309 108 T C 0.128 174.753 174.700 -0.124 0.000 1.056 108 T CA -0.343 61.651 62.100 -0.176 0.000 1.137 108 T CB 0.545 69.243 68.868 -0.284 0.000 0.976 108 T HN 0.623 nan 8.240 nan 0.000 0.547 109 V N 3.424 123.276 119.914 -0.103 0.000 2.540 109 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 109 V C 0.023 176.085 176.094 -0.052 0.000 1.035 109 V CA -0.713 61.549 62.300 -0.064 0.000 0.873 109 V CB 2.259 34.058 31.823 -0.040 0.000 0.992 109 V HN 1.015 nan 8.190 nan 0.000 0.428 110 T N 4.025 118.560 114.554 -0.032 0.000 2.840 110 T HA 0.502 4.852 4.350 -0.000 0.000 0.287 110 T C -0.619 174.113 174.700 0.052 0.000 0.991 110 T CA -0.393 61.715 62.100 0.014 0.000 0.964 110 T CB 1.551 70.434 68.868 0.025 0.000 0.954 110 T HN 0.306 nan 8.240 nan 0.000 0.438 111 V N 3.146 123.096 119.914 0.060 0.000 2.284 111 V HA 0.720 4.840 4.120 -0.000 0.000 0.274 111 V C -0.011 176.119 176.094 0.060 0.000 1.023 111 V CA -0.418 61.914 62.300 0.054 0.000 0.808 111 V CB 0.908 32.757 31.823 0.043 0.000 1.035 111 V HN 0.898 nan 8.190 nan 0.000 0.445 112 S N 2.813 118.555 115.700 0.070 0.000 2.579 112 S HA 0.541 5.011 4.470 -0.000 0.000 0.272 112 S C 0.237 174.813 174.600 -0.040 0.000 1.141 112 S CA -0.046 58.173 58.200 0.032 0.000 0.843 112 S CB 2.282 65.545 63.200 0.105 0.000 1.122 112 S HN 0.779 nan 8.310 nan 0.000 0.468 113 S N 1.570 117.214 115.700 -0.093 0.000 2.577 113 S HA 0.689 5.159 4.470 -0.000 0.000 0.239 113 S C 0.046 174.521 174.600 -0.209 0.000 1.236 113 S CA -0.342 57.788 58.200 -0.117 0.000 1.233 113 S CB -0.030 63.122 63.200 -0.081 0.000 0.908 113 S HN 0.983 nan 8.310 nan 0.000 0.493 114 A N 0.940 123.535 122.820 -0.375 0.000 2.380 114 A HA 0.876 5.196 4.320 -0.000 0.000 0.315 114 A C -0.139 177.044 177.584 -0.668 0.000 1.101 114 A CA -0.742 50.931 52.037 -0.607 0.000 0.771 114 A CB 1.594 19.991 19.000 -1.005 0.000 1.287 114 A HN 0.374 nan 8.150 nan 0.000 0.436 115 S N 0.441 115.862 115.700 -0.464 0.000 2.503 115 S HA 0.612 5.082 4.470 -0.000 0.000 0.301 115 S C 0.307 174.853 174.600 -0.091 0.000 1.087 115 S CA -0.113 57.955 58.200 -0.221 0.000 1.042 115 S CB 1.508 64.647 63.200 -0.101 0.000 1.043 115 S HN 1.215 nan 8.310 nan 0.000 0.489 116 T N 0.592 115.227 114.554 0.135 0.000 2.908 116 T HA 0.242 4.592 4.350 -0.000 0.000 0.325 116 T C -0.363 174.479 174.700 0.236 0.000 1.092 116 T CA -0.046 62.255 62.100 0.335 0.000 1.125 116 T CB 0.033 69.070 68.868 0.280 0.000 1.016 116 T HN 0.733 nan 8.240 nan 0.000 0.550 117 K N 1.405 122.007 120.400 0.336 0.000 2.589 117 K HA 0.484 4.804 4.320 -0.000 0.000 0.265 117 K C 0.100 176.889 176.600 0.315 0.000 0.935 117 K CA -0.616 55.819 56.287 0.247 0.000 0.850 117 K CB 1.247 33.843 32.500 0.161 0.000 1.372 117 K HN 0.970 nan 8.250 nan 0.000 0.420 118 G N 2.793 111.735 108.800 0.237 0.000 2.636 118 G HA2 0.353 4.313 3.960 -0.000 0.000 0.246 118 G HA3 0.353 4.313 3.960 -0.000 0.000 0.246 118 G C -2.449 172.518 174.900 0.111 0.000 1.216 118 G CA -0.804 44.425 45.100 0.216 0.000 0.854 118 G HN 0.455 nan 8.290 nan 0.000 0.572 119 P HA 0.337 nan 4.420 nan 0.000 0.296 119 P C -0.643 176.621 177.300 -0.061 0.000 1.301 119 P CA -0.577 62.522 63.100 -0.001 0.000 0.862 119 P CB 1.956 33.581 31.700 -0.125 0.000 1.046 120 S N 0.968 116.620 115.700 -0.080 0.000 2.537 120 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 120 S C 0.127 174.499 174.600 -0.381 0.000 1.272 120 S CA -0.443 57.594 58.200 -0.272 0.000 1.050 120 S CB 0.372 63.388 63.200 -0.306 0.000 0.961 120 S HN 0.226 nan 8.310 nan 0.000 0.496 121 V N 4.791 124.411 119.914 -0.489 0.000 2.305 121 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 121 V C -0.881 174.989 176.094 -0.375 0.000 1.020 121 V CA -0.593 61.509 62.300 -0.331 0.000 0.811 121 V CB -0.286 31.422 31.823 -0.193 0.000 1.031 121 V HN 0.697 nan 8.190 nan 0.000 0.439 122 F N 5.836 125.798 119.950 0.020 0.000 2.377 122 F HA 0.613 5.140 4.527 -0.000 0.000 0.328 122 F C -1.859 173.963 175.800 0.036 0.000 1.094 122 F CA -2.717 55.298 58.000 0.026 0.000 1.093 122 F CB 0.980 39.996 39.000 0.027 0.000 1.214 122 F HN 0.250 nan 8.300 nan 0.000 0.518 123 P HA 0.276 nan 4.420 nan 0.000 0.293 123 P C -1.012 176.376 177.300 0.147 0.000 1.300 123 P CA -0.174 63.023 63.100 0.162 0.000 0.792 123 P CB 1.231 33.010 31.700 0.132 0.000 0.925 124 L N 2.956 124.265 121.223 0.143 0.000 2.360 124 L HA 0.510 4.850 4.340 -0.000 0.000 0.265 124 L C 0.720 177.639 176.870 0.082 0.000 1.066 124 L CA -0.615 54.289 54.840 0.106 0.000 0.929 124 L CB 0.735 42.861 42.059 0.112 0.000 1.306 124 L HN 0.376 nan 8.230 nan 0.000 0.434 125 A N 4.673 127.528 122.820 0.058 0.000 2.293 125 A HA 0.833 5.153 4.320 -0.000 0.000 0.302 125 A C -1.922 175.665 177.584 0.005 0.000 1.119 125 A CA -1.109 50.945 52.037 0.029 0.000 0.823 125 A CB 0.181 19.201 19.000 0.034 0.000 1.097 125 A HN 0.454 nan 8.150 nan 0.000 0.491 135 T N -2.207 112.336 114.554 -0.018 0.000 2.883 135 T HA 0.902 5.252 4.350 -0.000 0.000 0.296 135 T C -0.402 174.277 174.700 -0.035 0.000 1.117 135 T CA -0.180 61.904 62.100 -0.026 0.000 1.006 135 T CB 2.603 71.456 68.868 -0.025 0.000 1.191 135 T HN 1.332 nan 8.240 nan 0.000 0.508 136 A N 0.364 123.152 122.820 -0.053 0.000 2.527 136 A HA 1.008 5.328 4.320 -0.000 0.000 0.293 136 A C -0.797 176.735 177.584 -0.087 0.000 1.117 136 A CA -0.803 51.196 52.037 -0.064 0.000 0.723 136 A CB 1.387 20.343 19.000 -0.074 0.000 1.313 136 A HN 1.750 nan 8.150 nan 0.000 0.411 137 A N 0.298 123.071 122.820 -0.078 0.000 2.371 137 A HA 0.798 5.118 4.320 -0.000 0.000 0.311 137 A C -0.931 176.603 177.584 -0.084 0.000 1.068 137 A CA -0.410 51.579 52.037 -0.080 0.000 0.744 137 A CB 0.708 19.692 19.000 -0.027 0.000 1.239 137 A HN 2.055 nan 8.150 nan 0.000 0.435 138 L N -0.284 120.867 121.223 -0.120 0.000 2.479 138 L HA 1.094 5.434 4.340 -0.000 0.000 0.255 138 L C 0.102 176.977 176.870 0.009 0.000 1.026 138 L CA 0.060 54.858 54.840 -0.070 0.000 0.842 138 L CB 1.346 43.317 42.059 -0.146 0.000 1.444 138 L HN 1.423 nan 8.230 nan 0.000 0.409 139 G N -1.284 107.636 108.800 0.200 0.000 2.450 139 G HA2 0.540 4.500 3.960 -0.000 0.000 0.273 139 G HA3 0.540 4.500 3.960 -0.000 0.000 0.273 139 G C -1.780 173.373 174.900 0.421 0.000 1.221 139 G CA -0.050 45.345 45.100 0.491 0.000 0.900 139 G HN 0.858 nan 8.290 nan 0.000 0.483 140 c N -0.874 117.926 118.600 0.334 0.000 2.779 140 c HA 0.787 5.357 4.570 -0.000 0.000 0.314 140 c C -0.628 173.553 174.090 0.152 0.000 1.231 140 c CA -0.479 55.949 56.329 0.165 0.000 1.652 140 c CB 1.253 43.767 42.510 0.008 0.000 2.198 140 c HN 0.747 nan 8.230 nan 0.000 0.483 141 L N 2.674 123.983 121.223 0.143 0.000 2.387 141 L HA 0.524 4.864 4.340 -0.000 0.000 0.259 141 L C -0.603 176.351 176.870 0.138 0.000 1.050 141 L CA 0.157 55.096 54.840 0.166 0.000 0.922 141 L CB 0.620 42.819 42.059 0.232 0.000 1.280 141 L HN 0.531 nan 8.230 nan 0.000 0.449 142 V N 5.419 125.386 119.914 0.089 0.000 2.370 142 V HA 0.259 4.379 4.120 -0.000 0.000 0.257 142 V C 0.355 176.547 176.094 0.163 0.000 1.064 142 V CA -0.239 62.091 62.300 0.050 0.000 0.975 142 V CB -0.169 31.629 31.823 -0.041 0.000 1.067 142 V HN 0.778 nan 8.190 nan 0.000 0.485 143 K N 2.963 123.469 120.400 0.177 0.000 2.328 143 K HA 0.614 4.934 4.320 -0.000 0.000 0.246 143 K C -1.005 175.724 176.600 0.215 0.000 0.955 143 K CA -0.859 55.562 56.287 0.224 0.000 0.817 143 K CB 1.855 34.492 32.500 0.228 0.000 1.208 143 K HN 0.326 nan 8.250 nan 0.000 0.432 144 D N 1.437 121.942 120.400 0.176 0.000 4.044 144 D HA -0.188 4.452 4.640 -0.000 0.000 0.242 144 D C -1.357 175.064 176.300 0.202 0.000 1.076 144 D CA 1.592 55.665 54.000 0.122 0.000 1.171 144 D CB -0.998 39.866 40.800 0.107 0.000 0.866 144 D HN 0.660 nan 8.370 nan 0.000 0.413 145 Y N -0.400 119.947 120.300 0.078 0.000 2.670 145 Y HA 0.802 5.352 4.550 0.000 0.000 0.334 145 Y C -1.718 174.345 175.900 0.271 0.000 1.185 145 Y CA -1.627 56.501 58.100 0.048 0.000 1.053 145 Y CB 1.514 39.835 38.460 -0.231 0.000 1.298 145 Y HN 0.123 nan 8.280 nan 0.000 0.459 146 F N 2.788 122.882 119.950 0.239 0.000 2.660 146 F HA 0.607 5.134 4.527 -0.000 0.000 0.320 146 F C -3.073 172.961 175.800 0.389 0.000 1.099 146 F CA -1.484 56.686 58.000 0.283 0.000 1.061 146 F CB 2.226 41.310 39.000 0.141 0.000 1.300 146 F HN 0.472 nan 8.300 nan 0.000 0.479 147 P HA 0.280 nan 4.420 nan 0.000 0.325 147 P C -1.044 176.232 177.300 -0.040 0.000 1.298 147 P CA -0.248 62.570 63.100 -0.470 0.000 0.771 147 P CB 1.109 32.422 31.700 -0.645 0.000 1.389 148 E N 0.015 120.004 120.200 -0.353 0.000 2.408 148 E HA 0.227 4.577 4.350 -0.000 0.000 0.259 148 E C -1.811 174.773 176.600 -0.026 0.000 1.110 148 E CA -0.778 55.508 56.400 -0.190 0.000 0.929 148 E CB -0.508 28.940 29.700 -0.420 0.000 0.971 148 E HN 0.428 nan 8.360 nan 0.000 0.438 149 P HA 0.369 nan 4.420 nan 0.000 0.291 149 P C -1.332 175.994 177.300 0.043 0.000 1.304 149 P CA -0.751 62.362 63.100 0.021 0.000 0.929 149 P CB 1.519 33.207 31.700 -0.021 0.000 1.317 150 V N 0.056 119.915 119.914 -0.090 0.000 2.577 150 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 150 V C -0.283 175.728 176.094 -0.138 0.000 1.042 150 V CA -0.248 61.935 62.300 -0.196 0.000 0.872 150 V CB 1.478 32.926 31.823 -0.626 0.000 0.998 150 V HN 0.930 nan 8.190 nan 0.000 0.423 151 T N 4.097 118.589 114.554 -0.103 0.000 2.927 151 T HA 0.847 5.197 4.350 -0.000 0.000 0.281 151 T C -0.600 174.035 174.700 -0.108 0.000 0.998 151 T CA -0.571 61.478 62.100 -0.085 0.000 1.019 151 T CB 1.757 70.587 68.868 -0.063 0.000 1.061 151 T HN 0.762 nan 8.240 nan 0.000 0.518 152 V N 1.409 121.265 119.914 -0.096 0.000 3.049 152 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 152 V C -0.300 175.722 176.094 -0.120 0.000 1.148 152 V CA -0.687 61.529 62.300 -0.140 0.000 0.990 152 V CB 2.127 33.874 31.823 -0.126 0.000 1.039 152 V HN 1.430 nan 8.190 nan 0.000 0.430 153 S N 1.054 116.619 115.700 -0.224 0.000 2.656 153 S HA 0.840 5.310 4.470 -0.000 0.000 0.273 153 S C -2.251 172.156 174.600 -0.323 0.000 1.168 153 S CA -0.855 57.272 58.200 -0.121 0.000 0.817 153 S CB 1.880 65.052 63.200 -0.048 0.000 1.146 153 S HN 0.580 nan 8.310 nan 0.000 0.475 154 W N 0.582 121.890 121.300 0.013 0.000 2.839 154 W HA 0.568 5.228 4.660 -0.000 0.000 0.334 154 W C -0.341 176.177 176.519 -0.002 0.000 1.064 154 W CA -0.265 57.095 57.345 0.024 0.000 1.236 154 W CB 1.046 30.540 29.460 0.056 0.000 1.405 154 W HN 0.863 nan 8.180 nan 0.000 0.478 155 N N 1.494 120.310 118.700 0.193 0.000 2.710 155 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 155 N C -0.191 175.348 175.510 0.048 0.000 1.059 155 N CA 1.728 54.831 53.050 0.088 0.000 0.720 155 N CB -1.647 36.875 38.487 0.059 0.000 0.983 155 N HN 0.484 nan 8.380 nan 0.000 0.544 156 S N -2.511 113.206 115.700 0.028 0.000 3.766 156 S HA -0.005 4.465 4.470 -0.000 0.000 0.416 156 S C 1.397 176.011 174.600 0.023 0.000 0.902 156 S CA 1.410 59.615 58.200 0.008 0.000 1.283 156 S CB -1.547 61.652 63.200 -0.000 0.000 0.891 156 S HN 1.569 nan 8.310 nan 0.000 0.556 157 G N 0.134 108.958 108.800 0.041 0.000 2.270 157 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.268 157 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.268 157 G C 1.172 176.105 174.900 0.055 0.000 0.982 157 G CA 1.301 46.429 45.100 0.048 0.000 0.628 157 G HN 1.827 nan 8.290 nan 0.000 0.544 158 A N -0.026 122.825 122.820 0.051 0.000 1.829 158 A HA 0.310 4.630 4.320 -0.000 0.000 0.216 158 A C 1.504 179.116 177.584 0.047 0.000 1.207 158 A CA 1.735 53.794 52.037 0.037 0.000 0.622 158 A CB -0.435 18.578 19.000 0.022 0.000 0.846 158 A HN 1.474 nan 8.150 nan 0.000 0.447 159 L N 0.952 122.218 121.223 0.072 0.000 2.477 159 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 159 L C 1.118 178.042 176.870 0.089 0.000 1.157 159 L CA 1.674 56.551 54.840 0.062 0.000 0.889 159 L CB 0.747 42.841 42.059 0.059 0.000 1.158 159 L HN 0.536 nan 8.230 nan 0.000 0.473 160 T N -1.487 113.095 114.554 0.046 0.000 3.010 160 T HA 0.136 4.486 4.350 -0.000 0.000 0.253 160 T C 0.532 175.245 174.700 0.021 0.000 0.939 160 T CA 0.353 62.483 62.100 0.050 0.000 0.910 160 T CB -0.312 68.582 68.868 0.042 0.000 1.226 160 T HN 0.619 nan 8.240 nan 0.000 0.508 161 S N 1.323 117.025 115.700 0.004 0.000 2.455 161 S HA 0.522 4.992 4.470 -0.000 0.000 0.278 161 S C 1.490 176.077 174.600 -0.022 0.000 1.216 161 S CA 0.202 58.399 58.200 -0.005 0.000 1.055 161 S CB 0.117 63.315 63.200 -0.005 0.000 0.939 161 S HN 1.574 nan 8.310 nan 0.000 0.494 162 G N 1.773 110.562 108.800 -0.019 0.000 2.157 162 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 162 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 162 G C -0.042 174.835 174.900 -0.038 0.000 0.979 162 G CA -0.091 44.990 45.100 -0.032 0.000 0.650 162 G HN 1.118 nan 8.290 nan 0.000 0.529 163 V N 0.868 120.770 119.914 -0.020 0.000 2.432 163 V HA 0.627 4.747 4.120 -0.000 0.000 0.275 163 V C 0.096 176.243 176.094 0.089 0.000 1.043 163 V CA -0.284 62.020 62.300 0.006 0.000 0.925 163 V CB 1.483 33.333 31.823 0.044 0.000 0.985 163 V HN 0.501 nan 8.190 nan 0.000 0.466 164 H N 2.351 121.406 119.070 -0.025 0.000 3.013 164 H HA 0.469 5.025 4.556 -0.000 0.000 0.326 164 H C -0.444 174.796 175.328 -0.147 0.000 0.973 164 H CA -0.208 55.751 56.048 -0.148 0.000 1.369 164 H CB 1.357 30.932 29.762 -0.311 0.000 1.598 164 H HN 0.626 nan 8.280 nan 0.000 0.518 165 T N 6.297 120.561 114.554 -0.482 0.000 2.743 165 T HA 0.218 4.568 4.350 -0.000 0.000 0.293 165 T C -0.029 174.359 174.700 -0.519 0.000 0.945 165 T CA -0.223 61.706 62.100 -0.286 0.000 1.030 165 T CB -0.147 68.656 68.868 -0.108 0.000 0.912 165 T HN 0.286 nan 8.240 nan 0.000 0.483 166 F N 3.381 123.236 119.950 -0.158 0.000 2.378 166 F HA 0.393 4.919 4.527 -0.000 0.000 0.319 166 F C -1.526 174.272 175.800 -0.004 0.000 1.155 166 F CA -2.131 55.837 58.000 -0.053 0.000 1.157 166 F CB 0.052 39.106 39.000 0.090 0.000 1.252 166 F HN 0.356 nan 8.300 nan 0.000 0.550 167 P HA 0.235 nan 4.420 nan 0.000 0.272 167 P C -1.378 176.035 177.300 0.189 0.000 1.223 167 P CA -0.408 62.798 63.100 0.177 0.000 0.784 167 P CB 0.569 32.376 31.700 0.178 0.000 0.923 168 A N 2.397 125.312 122.820 0.158 0.000 2.328 168 A HA 0.420 4.740 4.320 -0.000 0.000 0.284 168 A C 0.077 177.774 177.584 0.188 0.000 1.160 168 A CA -0.435 51.715 52.037 0.189 0.000 0.818 168 A CB 0.229 19.344 19.000 0.191 0.000 1.087 168 A HN 0.446 nan 8.150 nan 0.000 0.504 169 V N 2.942 122.957 119.914 0.169 0.000 3.295 169 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 169 V C -0.576 175.587 176.094 0.115 0.000 1.068 169 V CA -0.600 61.776 62.300 0.126 0.000 1.062 169 V CB 1.612 33.481 31.823 0.077 0.000 1.162 169 V HN 0.871 nan 8.190 nan 0.000 0.456 170 L N 3.583 124.827 121.223 0.034 0.000 2.343 170 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 170 L C 0.079 176.890 176.870 -0.098 0.000 0.996 170 L CA -0.004 54.775 54.840 -0.102 0.000 0.831 170 L CB 1.423 43.423 42.059 -0.098 0.000 1.232 170 L HN 0.691 nan 8.230 nan 0.000 0.413 171 Q N 1.464 121.183 119.800 -0.134 0.000 2.631 171 Q HA 0.063 4.403 4.340 -0.000 0.000 0.210 171 Q C 0.836 176.786 176.000 -0.084 0.000 1.094 171 Q CA 0.275 56.027 55.803 -0.086 0.000 1.055 171 Q CB 0.584 29.274 28.738 -0.079 0.000 1.261 171 Q HN 0.731 nan 8.270 nan 0.000 0.615 172 S N -0.417 115.248 115.700 -0.057 0.000 2.603 172 S HA -0.044 4.426 4.470 -0.000 0.000 0.220 172 S C 1.334 175.900 174.600 -0.057 0.000 0.967 172 S CA 0.790 58.961 58.200 -0.049 0.000 0.920 172 S CB 0.073 63.254 63.200 -0.033 0.000 0.773 172 S HN 0.573 nan 8.310 nan 0.000 0.529 173 S N -0.598 115.060 115.700 -0.071 0.000 2.503 173 S HA 0.437 4.907 4.470 -0.000 0.000 0.215 173 S C 1.470 176.008 174.600 -0.103 0.000 1.003 173 S CA 0.569 58.724 58.200 -0.075 0.000 0.910 173 S CB 0.156 63.318 63.200 -0.063 0.000 0.790 173 S HN 0.982 nan 8.310 nan 0.000 0.514 174 G N 0.791 109.513 108.800 -0.131 0.000 2.154 174 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.186 174 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.186 174 G C -0.216 174.562 174.900 -0.203 0.000 1.000 174 G CA -0.079 44.929 45.100 -0.154 0.000 0.664 174 G HN 0.458 nan 8.290 nan 0.000 0.513 175 L N -0.024 121.059 121.223 -0.233 0.000 2.334 175 L HA 0.709 5.049 4.340 -0.000 0.000 0.272 175 L C 0.412 177.003 176.870 -0.465 0.000 1.020 175 L CA -1.467 53.223 54.840 -0.249 0.000 0.812 175 L CB 1.075 43.079 42.059 -0.091 0.000 1.264 175 L HN 0.110 nan 8.230 nan 0.000 0.439 176 Y N -0.240 119.809 120.300 -0.418 0.000 2.403 176 Y HA 0.517 5.067 4.550 -0.000 0.000 0.323 176 Y C 0.286 175.951 175.900 -0.392 0.000 1.226 176 Y CA -0.396 57.357 58.100 -0.577 0.000 1.235 176 Y CB 1.870 39.680 38.460 -1.083 0.000 1.248 176 Y HN 0.449 nan 8.280 nan 0.000 0.489 177 S N 1.761 117.520 115.700 0.098 0.000 2.537 177 S HA 0.769 5.239 4.470 -0.000 0.000 0.270 177 S C -1.504 173.251 174.600 0.258 0.000 1.142 177 S CA -0.833 57.511 58.200 0.239 0.000 0.870 177 S CB 1.895 65.179 63.200 0.139 0.000 1.112 177 S HN 0.582 nan 8.310 nan 0.000 0.466 178 L N -1.225 120.149 121.223 0.252 0.000 2.630 178 L HA 1.026 5.366 4.340 -0.000 0.000 0.249 178 L C -0.731 176.237 176.870 0.164 0.000 1.130 178 L CA -0.628 54.332 54.840 0.200 0.000 0.987 178 L CB 0.843 43.034 42.059 0.220 0.000 1.575 178 L HN 0.572 nan 8.230 nan 0.000 0.386 179 S N -1.183 114.636 115.700 0.198 0.000 2.638 179 S HA 0.806 5.276 4.470 -0.000 0.000 0.274 179 S C -1.259 173.549 174.600 0.348 0.000 1.157 179 S CA -0.499 57.833 58.200 0.220 0.000 0.826 179 S CB 1.629 64.903 63.200 0.124 0.000 1.139 179 S HN 0.844 nan 8.310 nan 0.000 0.474 180 S N 1.453 117.372 115.700 0.365 0.000 2.609 180 S HA 0.506 4.976 4.470 -0.000 0.000 0.250 180 S C -1.150 173.764 174.600 0.524 0.000 1.112 180 S CA -0.424 58.035 58.200 0.432 0.000 1.102 180 S CB 0.167 63.576 63.200 0.349 0.000 1.124 180 S HN 0.488 nan 8.310 nan 0.000 0.460 181 V N 3.861 124.043 119.914 0.447 0.000 2.617 181 V HA 0.725 4.845 4.120 -0.000 0.000 0.298 181 V C 0.075 176.206 176.094 0.061 0.000 1.048 181 V CA -0.685 61.780 62.300 0.275 0.000 0.964 181 V CB 1.688 33.700 31.823 0.316 0.000 1.004 181 V HN 0.634 nan 8.190 nan 0.000 0.466 182 V N 4.062 123.873 119.914 -0.171 0.000 2.498 182 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 182 V C 0.137 176.085 176.094 -0.243 0.000 1.015 182 V CA -0.109 61.993 62.300 -0.329 0.000 0.867 182 V CB 1.849 33.182 31.823 -0.816 0.000 1.025 182 V HN 1.109 nan 8.190 nan 0.000 0.441 183 T N 4.528 119.005 114.554 -0.129 0.000 2.851 183 T HA 0.667 5.017 4.350 -0.000 0.000 0.298 183 T C -0.112 174.532 174.700 -0.093 0.000 0.977 183 T CA 0.126 62.166 62.100 -0.100 0.000 1.126 183 T CB 1.158 69.995 68.868 -0.052 0.000 0.916 183 T HN 1.553 nan 8.240 nan 0.000 0.529 184 V N -0.571 119.283 119.914 -0.099 0.000 3.159 184 V HA 0.771 4.891 4.120 -0.000 0.000 0.308 184 V C -2.972 173.100 176.094 -0.036 0.000 1.190 184 V CA -3.073 59.200 62.300 -0.046 0.000 1.037 184 V CB 1.753 33.569 31.823 -0.012 0.000 1.060 184 V HN 0.723 nan 8.190 nan 0.000 0.437 185 P HA 0.121 nan 4.420 nan 0.000 0.266 185 P C 0.737 178.034 177.300 -0.005 0.000 1.215 185 P CA 0.428 63.528 63.100 -0.001 0.000 0.763 185 P CB 1.070 32.779 31.700 0.015 0.000 0.806 186 S N 1.140 116.829 115.700 -0.018 0.000 2.727 186 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 186 S C 1.291 175.889 174.600 -0.004 0.000 0.963 186 S CA 0.613 58.800 58.200 -0.022 0.000 0.950 186 S CB -0.869 62.315 63.200 -0.026 0.000 0.779 186 S HN 0.526 nan 8.310 nan 0.000 0.532 187 S N 0.811 116.515 115.700 0.006 0.000 2.505 187 S HA 0.100 4.570 4.470 -0.000 0.000 0.216 187 S C 1.436 176.050 174.600 0.024 0.000 1.018 187 S CA 0.191 58.398 58.200 0.012 0.000 0.911 187 S CB -0.380 62.825 63.200 0.009 0.000 0.818 187 S HN 0.589 nan 8.310 nan 0.000 0.497 188 S N 1.004 116.727 115.700 0.038 0.000 2.597 188 S HA 0.415 4.885 4.470 -0.000 0.000 0.224 188 S C 0.088 174.744 174.600 0.092 0.000 0.955 188 S CA -0.576 57.659 58.200 0.059 0.000 0.933 188 S CB -0.561 62.680 63.200 0.067 0.000 0.788 188 S HN 0.257 nan 8.310 nan 0.000 0.488 189 L N 1.968 123.234 121.223 0.071 0.000 2.417 189 L HA 0.616 4.956 4.340 -0.000 0.000 0.268 189 L C 1.463 178.374 176.870 0.068 0.000 1.158 189 L CA 1.485 56.374 54.840 0.082 0.000 0.819 189 L CB 0.201 42.276 42.059 0.026 0.000 1.112 189 L HN 0.436 nan 8.230 nan 0.000 0.458 190 G N 0.754 109.603 108.800 0.082 0.000 2.159 190 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.256 190 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.256 190 G C 0.582 175.514 174.900 0.055 0.000 0.977 190 G CA 0.710 45.846 45.100 0.060 0.000 0.652 190 G HN 0.895 nan 8.290 nan 0.000 0.531 191 T N -3.878 110.715 114.554 0.065 0.000 3.131 191 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 191 T C 0.280 175.001 174.700 0.035 0.000 0.906 191 T CA 0.620 62.746 62.100 0.043 0.000 0.882 191 T CB 0.605 69.494 68.868 0.034 0.000 1.208 191 T HN 0.496 nan 8.240 nan 0.000 0.561 192 Q N 2.045 121.881 119.800 0.061 0.000 2.331 192 Q HA 0.528 4.868 4.340 -0.000 0.000 0.272 192 Q C -1.231 174.773 176.000 0.007 0.000 1.062 192 Q CA -0.813 54.981 55.803 -0.015 0.000 0.806 192 Q CB 2.395 31.083 28.738 -0.084 0.000 1.312 192 Q HN 0.432 nan 8.270 nan 0.000 0.431 193 T N -1.041 113.471 114.554 -0.071 0.000 2.799 193 T HA 0.524 4.874 4.350 -0.000 0.000 0.286 193 T C -0.723 173.933 174.700 -0.073 0.000 0.973 193 T CA -0.372 61.742 62.100 0.023 0.000 1.035 193 T CB 0.319 69.207 68.868 0.032 0.000 0.932 193 T HN 0.362 nan 8.240 nan 0.000 0.469 194 Y N 2.609 122.984 120.300 0.126 0.000 2.356 194 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 194 Y C 0.200 176.291 175.900 0.318 0.000 0.958 194 Y CA -1.184 57.054 58.100 0.231 0.000 1.196 194 Y CB 1.018 39.585 38.460 0.178 0.000 1.137 194 Y HN 0.553 nan 8.280 nan 0.000 0.485 195 I N 3.254 124.073 120.570 0.415 0.000 2.404 195 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 195 I C -0.629 175.462 176.117 -0.043 0.000 0.992 195 I CA -0.772 60.641 61.300 0.188 0.000 1.149 195 I CB 1.535 39.580 38.000 0.075 0.000 1.315 195 I HN 0.582 nan 8.210 nan 0.000 0.446 196 c N 6.426 124.836 118.600 -0.317 0.000 2.227 196 c HA 0.341 4.911 4.570 -0.000 0.000 0.333 196 c C 0.204 174.017 174.090 -0.461 0.000 1.145 196 c CA -0.645 55.206 56.329 -0.797 0.000 1.643 196 c CB -1.547 40.566 42.510 -0.662 0.000 2.185 196 c HN 0.747 nan 8.230 nan 0.000 0.497 197 N N 4.282 122.712 118.700 -0.450 0.000 2.469 197 N HA 0.415 5.155 4.740 -0.000 0.000 0.239 197 N C -0.675 174.689 175.510 -0.243 0.000 1.053 197 N CA -0.368 52.526 53.050 -0.259 0.000 0.937 197 N CB 1.182 39.563 38.487 -0.176 0.000 1.163 197 N HN 0.473 nan 8.380 nan 0.000 0.509 198 V N 2.119 121.914 119.914 -0.198 0.000 2.612 198 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 198 V C 0.027 176.049 176.094 -0.120 0.000 1.046 198 V CA -0.738 61.459 62.300 -0.171 0.000 0.946 198 V CB 1.673 33.392 31.823 -0.173 0.000 1.003 198 V HN 0.673 nan 8.190 nan 0.000 0.459 199 N N 1.791 120.428 118.700 -0.104 0.000 2.653 199 N HA 0.135 4.875 4.740 -0.000 0.000 0.261 199 N C -1.041 174.451 175.510 -0.031 0.000 1.216 199 N CA -0.417 52.593 53.050 -0.066 0.000 0.784 199 N CB 0.826 39.273 38.487 -0.067 0.000 1.327 199 N HN 0.909 nan 8.380 nan 0.000 0.539 200 H N 2.776 121.763 119.070 -0.138 0.000 2.761 200 H HA 0.144 4.700 4.556 -0.000 0.000 0.284 200 H C 0.728 176.013 175.328 -0.072 0.000 1.105 200 H CA -0.016 55.951 56.048 -0.135 0.000 1.352 200 H CB 1.148 30.820 29.762 -0.151 0.000 1.423 200 H HN 0.468 nan 8.280 nan 0.000 0.464 201 K N 4.625 124.890 120.400 -0.225 0.000 2.167 201 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 201 K C -1.083 175.338 176.600 -0.299 0.000 1.052 201 K CA 0.162 56.323 56.287 -0.210 0.000 0.956 201 K CB -0.206 32.224 32.500 -0.116 0.000 0.735 201 K HN 0.475 nan 8.250 nan 0.000 0.451 202 P HA -0.058 nan 4.420 nan 0.000 0.231 202 P C 0.510 177.621 177.300 -0.316 0.000 1.158 202 P CA 1.015 63.906 63.100 -0.348 0.000 0.763 202 P CB 0.273 31.800 31.700 -0.287 0.000 0.805 203 S N -1.885 113.554 115.700 -0.435 0.000 2.687 203 S HA 0.128 4.598 4.470 -0.000 0.000 0.247 203 S C 0.403 174.945 174.600 -0.096 0.000 1.050 203 S CA -0.185 57.916 58.200 -0.166 0.000 1.063 203 S CB -0.929 62.269 63.200 -0.003 0.000 1.039 203 S HN -0.001 nan 8.310 nan 0.000 0.580 204 N N 1.291 119.913 118.700 -0.129 0.000 2.735 204 N HA -0.120 4.620 4.740 -0.000 0.000 0.248 204 N C -0.920 174.563 175.510 -0.045 0.000 1.083 204 N CA 1.092 54.098 53.050 -0.075 0.000 0.703 204 N CB -1.461 36.995 38.487 -0.052 0.000 1.005 204 N HN 0.293 nan 8.380 nan 0.000 0.550 205 T N 0.510 115.044 114.554 -0.034 0.000 2.902 205 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 205 T C 0.179 174.866 174.700 -0.022 0.000 1.009 205 T CA -0.431 61.665 62.100 -0.007 0.000 1.051 205 T CB 1.898 70.790 68.868 0.040 0.000 0.999 205 T HN 0.043 nan 8.240 nan 0.000 0.474 206 K N 2.087 122.468 120.400 -0.033 0.000 2.740 206 K HA 0.465 4.785 4.320 -0.000 0.000 0.246 206 K C -1.369 175.196 176.600 -0.058 0.000 1.021 206 K CA -0.509 55.748 56.287 -0.049 0.000 1.021 206 K CB 1.720 34.192 32.500 -0.047 0.000 1.233 206 K HN 0.298 nan 8.250 nan 0.000 0.497 207 V N 1.890 121.758 119.914 -0.077 0.000 2.539 207 V HA 0.320 4.440 4.120 -0.000 0.000 0.292 207 V C -0.363 175.671 176.094 -0.101 0.000 1.045 207 V CA -0.601 61.648 62.300 -0.086 0.000 0.945 207 V CB 1.635 33.397 31.823 -0.102 0.000 0.993 207 V HN 0.593 nan 8.190 nan 0.000 0.464 208 D N 3.630 123.979 120.400 -0.084 0.000 2.471 208 D HA 0.399 5.038 4.640 -0.000 0.000 0.245 208 D C -0.451 175.810 176.300 -0.066 0.000 1.116 208 D CA -0.489 53.460 54.000 -0.084 0.000 0.853 208 D CB 1.653 42.418 40.800 -0.059 0.000 1.123 208 D HN 0.247 nan 8.370 nan 0.000 0.540 209 K N 1.774 122.125 120.400 -0.080 0.000 2.274 209 K HA 0.371 4.691 4.320 -0.000 0.000 0.262 209 K C -0.103 176.506 176.600 0.015 0.000 0.961 209 K CA -0.636 55.630 56.287 -0.035 0.000 0.833 209 K CB 2.658 35.132 32.500 -0.043 0.000 1.102 209 K HN 0.295 nan 8.250 nan 0.000 0.436 210 R N 2.202 122.736 120.500 0.056 0.000 2.297 210 R HA 0.358 4.698 4.340 -0.000 0.000 0.308 210 R C -0.758 175.625 176.300 0.140 0.000 1.029 210 R CA -0.500 55.669 56.100 0.116 0.000 0.929 210 R CB 0.885 31.243 30.300 0.097 0.000 1.046 210 R HN 0.213 nan 8.270 nan 0.000 0.461 211 V N 4.956 124.995 119.914 0.209 0.000 2.398 211 V HA 0.311 4.430 4.120 -0.000 0.000 0.286 211 V C -0.392 175.784 176.094 0.138 0.000 1.026 211 V CA -0.511 61.894 62.300 0.175 0.000 0.868 211 V CB 1.347 33.300 31.823 0.218 0.000 0.982 211 V HN 0.911 nan 8.190 nan 0.000 0.443 212 E N 4.575 124.831 120.200 0.092 0.000 2.367 212 E HA 0.713 5.063 4.350 -0.000 0.000 0.273 212 E C -2.888 173.736 176.600 0.040 0.000 0.903 212 E CA -2.028 54.413 56.400 0.069 0.000 0.764 212 E CB 1.532 31.275 29.700 0.073 0.000 1.252 212 E HN 0.393 nan 8.360 nan 0.000 0.446 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.107 63.100 0.011 0.000 0.800 213 P CB 0.000 31.705 31.700 0.008 0.000 0.726