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_E 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 EPK 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 0.000 176.186 176.094 0.154 0.000 1.182 2 V CA 0.000 62.391 62.300 0.152 0.000 1.235 2 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 3 Q N 4.669 124.605 119.800 0.226 0.000 2.289 3 Q HA 0.740 5.081 4.340 0.000 0.000 0.270 3 Q C -1.606 174.511 176.000 0.195 0.000 1.038 3 Q CA -0.690 55.215 55.803 0.170 0.000 0.812 3 Q CB 3.387 32.197 28.738 0.121 0.000 1.300 3 Q HN 0.729 nan 8.270 nan 0.000 0.427 4 L N 2.202 123.522 121.223 0.162 0.000 2.442 4 L HA 0.446 4.787 4.340 0.000 0.000 0.261 4 L C -0.657 176.291 176.870 0.129 0.000 1.000 4 L CA -0.795 54.136 54.840 0.151 0.000 0.882 4 L CB 1.724 43.880 42.059 0.161 0.000 1.207 4 L HN 0.285 nan 8.230 nan 0.000 0.443 5 V N 2.220 122.189 119.914 0.090 0.000 2.320 5 V HA 0.191 4.311 4.120 0.000 0.000 0.265 5 V C 0.366 176.511 176.094 0.085 0.000 1.048 5 V CA -0.521 61.829 62.300 0.084 0.000 0.865 5 V CB 0.919 32.775 31.823 0.054 0.000 1.043 5 V HN 0.649 nan 8.190 nan 0.000 0.474 6 E N 3.021 123.298 120.200 0.129 0.000 2.392 6 E HA 0.606 4.956 4.350 0.000 0.000 0.256 6 E C 0.169 176.821 176.600 0.087 0.000 1.145 6 E CA 0.023 56.516 56.400 0.155 0.000 0.929 6 E CB 0.919 30.753 29.700 0.223 0.000 0.998 6 E HN 0.886 nan 8.360 nan 0.000 0.442 7 S N -0.917 114.820 115.700 0.063 0.000 2.597 7 S HA 0.612 5.082 4.470 0.000 0.000 0.274 7 S C 0.110 174.699 174.600 -0.018 0.000 1.132 7 S CA -0.650 57.560 58.200 0.018 0.000 0.835 7 S CB 1.252 64.460 63.200 0.013 0.000 1.092 7 S HN 1.129 nan 8.310 nan 0.000 0.457 8 G N -0.402 108.377 108.800 -0.035 0.000 2.181 8 G HA2 0.308 4.268 3.960 0.000 0.000 0.152 8 G HA3 0.308 4.268 3.960 0.000 0.000 0.152 8 G C 0.272 175.113 174.900 -0.100 0.000 1.026 8 G CA -0.142 44.922 45.100 -0.061 0.000 0.699 8 G HN 1.640 nan 8.290 nan 0.000 0.497 9 G N -0.331 108.418 108.800 -0.085 0.000 2.422 9 G HA2 0.613 4.574 3.960 0.000 0.000 0.317 9 G HA3 0.613 4.574 3.960 0.000 0.000 0.317 9 G C -0.236 174.618 174.900 -0.078 0.000 1.210 9 G CA -0.014 45.022 45.100 -0.106 0.000 0.930 9 G HN 0.310 nan 8.290 nan 0.000 0.468 10 N N 0.701 119.354 118.700 -0.079 0.000 3.550 10 N HA 0.499 5.239 4.740 0.000 0.000 0.357 10 N C -0.990 174.495 175.510 -0.041 0.000 1.585 10 N CA -0.444 52.574 53.050 -0.053 0.000 0.651 10 N CB 1.661 40.124 38.487 -0.040 0.000 2.273 10 N HN 0.176 nan 8.380 nan 0.000 0.631 11 V N 1.483 121.391 119.914 -0.009 0.000 2.409 11 V HA 0.547 4.668 4.120 0.000 0.000 0.291 11 V C -0.340 175.775 176.094 0.034 0.000 1.020 11 V CA -0.613 61.707 62.300 0.033 0.000 0.848 11 V CB 1.292 33.171 31.823 0.094 0.000 0.990 11 V HN 0.313 nan 8.190 nan 0.000 0.430 12 V N 4.048 123.978 119.914 0.027 0.000 2.960 12 V HA 0.512 4.632 4.120 0.000 0.000 0.315 12 V C -0.305 175.802 176.094 0.022 0.000 1.087 12 V CA -0.817 61.488 62.300 0.008 0.000 0.982 12 V CB 2.081 33.888 31.823 -0.028 0.000 1.039 12 V HN 0.891 nan 8.190 nan 0.000 0.437 13 Q N 2.206 122.010 119.800 0.005 0.000 2.230 13 Q HA 0.402 4.742 4.340 0.000 0.000 0.253 13 Q C -2.551 173.447 176.000 -0.003 0.000 0.919 13 Q CA -1.987 53.815 55.803 -0.001 0.000 0.908 13 Q CB 1.790 30.520 28.738 -0.014 0.000 1.245 13 Q HN 0.441 nan 8.270 nan 0.000 0.437 14 P HA -0.054 nan 4.420 nan 0.000 0.253 14 P C 0.007 177.306 177.300 -0.002 0.000 1.170 14 P CA 1.508 64.609 63.100 0.001 0.000 0.806 14 P CB 0.100 31.797 31.700 -0.005 0.000 0.775 15 G N 2.356 111.158 108.800 0.003 0.000 2.428 15 G HA2 -0.133 3.827 3.960 0.000 0.000 0.199 15 G HA3 -0.133 3.827 3.960 0.000 0.000 0.199 15 G C 0.733 175.630 174.900 -0.006 0.000 1.005 15 G CA -0.132 44.969 45.100 0.000 0.000 0.671 15 G HN 0.771 nan 8.290 nan 0.000 0.485 16 G N 0.089 108.881 108.800 -0.013 0.000 2.467 16 G HA2 0.562 4.522 3.960 0.000 0.000 0.243 16 G HA3 0.562 4.522 3.960 0.000 0.000 0.243 16 G C 0.231 175.108 174.900 -0.038 0.000 1.521 16 G CA 1.156 46.241 45.100 -0.025 0.000 1.055 16 G HN 1.354 nan 8.290 nan 0.000 0.553 17 S N -2.376 113.288 115.700 -0.060 0.000 2.643 17 S HA 0.668 5.138 4.470 0.000 0.000 0.270 17 S C -1.698 172.827 174.600 -0.126 0.000 1.166 17 S CA -0.394 57.748 58.200 -0.097 0.000 0.815 17 S CB 1.918 65.067 63.200 -0.085 0.000 1.139 17 S HN 0.862 nan 8.310 nan 0.000 0.472 18 L N 1.032 122.146 121.223 -0.182 0.000 2.731 18 L HA 0.578 4.918 4.340 0.000 0.000 0.256 18 L C -1.703 175.017 176.870 -0.250 0.000 0.947 18 L CA -0.167 54.555 54.840 -0.197 0.000 0.914 18 L CB 1.925 43.856 42.059 -0.214 0.000 1.470 18 L HN 0.772 nan 8.230 nan 0.000 0.421 19 R N 3.274 123.658 120.500 -0.193 0.000 2.476 19 R HA 0.799 5.139 4.340 0.000 0.000 0.305 19 R C -1.692 174.516 176.300 -0.153 0.000 0.965 19 R CA -0.589 55.409 56.100 -0.170 0.000 0.867 19 R CB 1.153 31.409 30.300 -0.073 0.000 1.176 19 R HN 0.689 nan 8.270 nan 0.000 0.447 20 L N 2.598 123.682 121.223 -0.231 0.000 2.309 20 L HA 0.507 4.848 4.340 0.000 0.000 0.282 20 L C -0.189 176.653 176.870 -0.048 0.000 1.036 20 L CA -0.570 54.131 54.840 -0.231 0.000 0.806 20 L CB 2.088 43.828 42.059 -0.532 0.000 1.220 20 L HN 0.626 nan 8.230 nan 0.000 0.429 21 S N 0.610 116.309 115.700 -0.003 0.000 2.664 21 S HA 0.598 5.068 4.470 0.000 0.000 0.304 21 S C -1.053 173.580 174.600 0.055 0.000 1.099 21 S CA -0.633 57.529 58.200 -0.063 0.000 1.003 21 S CB 2.135 65.276 63.200 -0.098 0.000 1.092 21 S HN 0.683 nan 8.310 nan 0.000 0.525 22 c N 2.137 120.687 118.600 -0.083 0.000 2.607 22 c HA 0.625 5.195 4.570 0.000 0.000 0.350 22 c C -0.498 173.513 174.090 -0.131 0.000 1.101 22 c CA -0.286 56.032 56.329 -0.018 0.000 1.282 22 c CB 0.195 42.703 42.510 -0.003 0.000 1.825 22 c HN 0.871 nan 8.230 nan 0.000 0.460 23 T N 5.094 119.602 114.554 -0.078 0.000 2.743 23 T HA 0.660 5.011 4.350 0.000 0.000 0.292 23 T C 0.193 174.850 174.700 -0.072 0.000 0.972 23 T CA 0.007 62.037 62.100 -0.117 0.000 0.967 23 T CB 1.027 69.851 68.868 -0.073 0.000 0.926 23 T HN 0.995 nan 8.240 nan 0.000 0.459 24 A N 3.293 126.019 122.820 -0.157 0.000 2.311 24 A HA 0.947 5.268 4.320 0.000 0.000 0.334 24 A C 0.063 177.551 177.584 -0.160 0.000 1.139 24 A CA -0.671 51.330 52.037 -0.060 0.000 0.830 24 A CB 0.922 19.918 19.000 -0.007 0.000 1.234 24 A HN 1.000 nan 8.150 nan 0.000 0.483 25 S N -1.193 114.465 115.700 -0.070 0.000 2.597 25 S HA 0.616 5.086 4.470 0.000 0.000 0.274 25 S C 0.191 174.847 174.600 0.094 0.000 1.132 25 S CA 0.197 58.340 58.200 -0.094 0.000 0.835 25 S CB 0.716 63.899 63.200 -0.029 0.000 1.092 25 S HN 2.668 nan 8.310 nan 0.000 0.457 26 G N 0.269 109.110 108.800 0.068 0.000 2.141 26 G HA2 0.062 4.022 3.960 0.000 0.000 0.242 26 G HA3 0.062 4.022 3.960 0.000 0.000 0.242 26 G C -0.207 174.900 174.900 0.345 0.000 0.982 26 G CA 0.765 45.982 45.100 0.194 0.000 0.662 26 G HN 2.110 nan 8.290 nan 0.000 0.527 27 F N -2.645 117.336 119.950 0.051 0.000 3.122 27 F HA 0.761 5.289 4.527 0.000 0.000 0.325 27 F C -0.213 175.632 175.800 0.075 0.000 1.162 27 F CA -1.055 56.977 58.000 0.052 0.000 0.876 27 F CB 0.462 39.491 39.000 0.049 0.000 1.429 27 F HN 0.037 nan 8.300 nan 0.000 0.484 28 S N 1.927 117.733 115.700 0.176 0.000 2.485 28 S HA 0.185 4.655 4.470 0.000 0.000 0.312 28 S C 0.411 175.053 174.600 0.070 0.000 1.102 28 S CA -0.495 57.743 58.200 0.063 0.000 1.066 28 S CB -0.446 62.805 63.200 0.084 0.000 1.102 28 S HN 0.590 nan 8.310 nan 0.000 0.519 29 F N 4.115 123.894 119.950 -0.285 0.000 2.134 29 F HA -0.154 4.374 4.527 0.000 0.000 0.299 29 F C 1.739 177.569 175.800 0.050 0.000 1.097 29 F CA 1.841 59.731 58.000 -0.184 0.000 1.264 29 F CB -0.117 38.721 39.000 -0.269 0.000 1.001 29 F HN 0.560 nan 8.300 nan 0.000 0.479 30 D N -1.506 118.938 120.400 0.073 0.000 2.371 30 D HA -0.128 4.512 4.640 0.000 0.000 0.221 30 D C 1.114 177.477 176.300 0.106 0.000 0.986 30 D CA 0.862 54.930 54.000 0.114 0.000 0.899 30 D CB -0.697 40.242 40.800 0.231 0.000 0.902 30 D HN 0.298 nan 8.370 nan 0.000 0.530 31 D N -0.571 119.828 120.400 -0.001 0.000 2.369 31 D HA 0.137 4.777 4.640 0.000 0.000 0.211 31 D C -0.191 176.100 176.300 -0.015 0.000 1.077 31 D CA 0.170 54.121 54.000 -0.081 0.000 0.842 31 D CB 0.588 41.340 40.800 -0.080 0.000 0.947 31 D HN 0.031 nan 8.370 nan 0.000 0.509 32 S N -0.524 115.185 115.700 0.015 0.000 2.568 32 S HA 0.480 4.950 4.470 0.000 0.000 0.302 32 S C 0.063 174.641 174.600 -0.036 0.000 1.082 32 S CA -0.803 57.410 58.200 0.021 0.000 1.009 32 S CB 2.270 65.533 63.200 0.104 0.000 1.069 32 S HN 0.131 nan 8.310 nan 0.000 0.500 33 T N 0.472 115.011 114.554 -0.025 0.000 2.875 33 T HA 0.686 5.037 4.350 0.000 0.000 0.284 33 T C -0.334 174.273 174.700 -0.155 0.000 0.995 33 T CA -0.850 61.198 62.100 -0.087 0.000 1.060 33 T CB 0.375 69.205 68.868 -0.063 0.000 0.967 33 T HN 0.346 nan 8.240 nan 0.000 0.476 34 M N 2.205 121.669 119.600 -0.226 0.000 2.664 34 M HA 0.479 4.959 4.480 0.000 0.000 0.314 34 M C -0.198 175.887 176.300 -0.358 0.000 1.200 34 M CA -0.720 54.445 55.300 -0.225 0.000 0.916 34 M CB 1.802 34.291 32.600 -0.185 0.000 1.717 34 M HN 0.782 nan 8.290 nan 0.000 0.470 35 H N -0.917 118.083 119.070 -0.116 0.000 2.834 35 H HA 0.430 4.987 4.556 0.001 0.000 0.369 35 H C -1.507 173.742 175.328 -0.132 0.000 1.174 35 H CA -0.504 55.553 56.048 0.016 0.000 1.165 35 H CB 1.860 31.753 29.762 0.219 0.000 1.820 35 H HN 0.683 nan 8.280 nan 0.000 0.558 36 W N 1.309 122.757 121.300 0.247 0.000 2.417 36 W HA 0.453 5.113 4.660 0.000 0.000 0.315 36 W C -0.787 175.875 176.519 0.238 0.000 1.045 36 W CA -0.586 56.897 57.345 0.230 0.000 1.221 36 W CB 1.588 31.159 29.460 0.185 0.000 1.309 36 W HN 0.116 nan 8.180 nan 0.000 0.453 37 V N 5.351 125.656 119.914 0.651 0.000 2.483 37 V HA 0.491 4.611 4.120 0.000 0.000 0.297 37 V C 0.011 176.424 176.094 0.532 0.000 1.027 37 V CA -1.109 61.516 62.300 0.542 0.000 0.855 37 V CB 1.394 33.562 31.823 0.575 0.000 0.995 37 V HN 0.597 nan 8.190 nan 0.000 0.424 38 R N 3.788 124.418 120.500 0.216 0.000 2.758 38 R HA 0.822 5.162 4.340 0.000 0.000 0.265 38 R C -0.777 175.577 176.300 0.090 0.000 1.016 38 R CA -0.900 55.113 56.100 -0.146 0.000 1.040 38 R CB 1.952 31.720 30.300 -0.886 0.000 1.152 38 R HN 0.611 nan 8.270 nan 0.000 0.503 39 Q N 1.279 121.145 119.800 0.110 0.000 2.309 39 Q HA 0.376 4.716 4.340 0.000 0.000 0.254 39 Q C -1.337 174.799 176.000 0.225 0.000 0.938 39 Q CA -0.527 55.403 55.803 0.210 0.000 0.789 39 Q CB 2.121 31.055 28.738 0.328 0.000 1.313 39 Q HN 0.879 nan 8.270 nan 0.000 0.438 40 A N 4.597 127.502 122.820 0.141 0.000 2.492 40 A HA 0.341 4.661 4.320 0.000 0.000 0.236 40 A C -2.228 175.482 177.584 0.210 0.000 1.078 40 A CA -0.723 51.398 52.037 0.139 0.000 0.773 40 A CB -0.318 18.737 19.000 0.093 0.000 1.023 40 A HN 0.563 nan 8.150 nan 0.000 0.504 41 P HA 0.213 nan 4.420 nan 0.000 0.260 41 P C 0.871 178.273 177.300 0.169 0.000 1.207 41 P CA 1.921 65.174 63.100 0.254 0.000 0.780 41 P CB 0.191 32.001 31.700 0.183 0.000 0.789 42 G N 1.926 110.816 108.800 0.151 0.000 2.168 42 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 42 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 42 G C 0.448 175.391 174.900 0.071 0.000 0.997 42 G CA 0.142 45.296 45.100 0.091 0.000 0.708 42 G HN 0.422 nan 8.290 nan 0.000 0.520 43 K N -0.228 120.222 120.400 0.083 0.000 2.531 43 K HA 0.737 5.057 4.320 0.000 0.000 0.265 43 K C 0.998 177.628 176.600 0.049 0.000 1.045 43 K CA 0.072 56.397 56.287 0.064 0.000 1.040 43 K CB 0.071 32.616 32.500 0.074 0.000 1.436 43 K HN 0.371 nan 8.250 nan 0.000 0.571 44 G N 0.232 109.060 108.800 0.046 0.000 2.462 44 G HA2 0.505 4.465 3.960 0.000 0.000 0.319 44 G HA3 0.505 4.465 3.960 0.000 0.000 0.319 44 G C -0.222 174.710 174.900 0.053 0.000 1.171 44 G CA -0.720 44.399 45.100 0.032 0.000 0.920 44 G HN 0.269 nan 8.290 nan 0.000 0.499 45 L N -0.129 121.116 121.223 0.036 0.000 2.483 45 L HA 0.293 4.633 4.340 0.000 0.000 0.275 45 L C 0.525 177.471 176.870 0.126 0.000 1.220 45 L CA 0.193 55.079 54.840 0.077 0.000 0.833 45 L CB 0.543 42.623 42.059 0.035 0.000 1.102 45 L HN 0.473 nan 8.230 nan 0.000 0.490 46 Q N 1.112 121.019 119.800 0.179 0.000 2.289 46 Q HA 0.204 4.544 4.340 0.000 0.000 0.270 46 Q C -1.776 174.404 176.000 0.300 0.000 1.038 46 Q CA -0.772 55.155 55.803 0.207 0.000 0.812 46 Q CB 2.003 30.827 28.738 0.143 0.000 1.300 46 Q HN 0.552 nan 8.270 nan 0.000 0.427 47 W N 5.183 126.574 121.300 0.153 0.000 2.287 47 W HA 0.371 5.031 4.660 0.000 0.000 0.313 47 W C -0.610 176.045 176.519 0.227 0.000 1.267 47 W CA -0.068 57.396 57.345 0.198 0.000 1.201 47 W CB 1.000 30.557 29.460 0.161 0.000 1.196 47 W HN 0.537 nan 8.180 nan 0.000 0.536 48 V N 3.789 123.464 119.914 -0.399 0.000 2.627 48 V HA 0.183 4.304 4.120 0.000 0.000 0.239 48 V C 0.616 176.248 176.094 -0.769 0.000 1.077 48 V CA 1.250 63.341 62.300 -0.348 0.000 1.103 48 V CB -0.110 31.767 31.823 0.090 0.000 0.802 48 V HN 0.640 nan 8.190 nan 0.000 0.482 49 S N 0.231 115.422 115.700 -0.849 0.000 2.627 49 S HA 0.658 5.129 4.470 0.000 0.000 0.268 49 S C -1.811 172.844 174.600 0.092 0.000 1.130 49 S CA -0.699 57.208 58.200 -0.489 0.000 0.819 49 S CB 1.741 65.044 63.200 0.170 0.000 1.100 49 S HN 0.641 nan 8.310 nan 0.000 0.465 50 L N -0.282 121.178 121.223 0.395 0.000 2.415 50 L HA 0.962 5.302 4.340 0.000 0.000 0.256 50 L C -0.660 176.304 176.870 0.156 0.000 1.010 50 L CA -0.724 54.276 54.840 0.266 0.000 0.826 50 L CB 1.300 43.575 42.059 0.360 0.000 1.405 50 L HN 1.093 nan 8.230 nan 0.000 0.410 51 I N -0.191 120.376 120.570 -0.005 0.000 3.600 51 I HA 0.357 4.527 4.170 0.000 0.000 0.302 51 I C -0.091 175.986 176.117 -0.067 0.000 1.175 51 I CA -0.845 60.442 61.300 -0.022 0.000 1.059 51 I CB 1.879 39.875 38.000 -0.006 0.000 1.359 51 I HN 1.004 nan 8.210 nan 0.000 0.468 52 W N 1.627 122.864 121.300 -0.105 0.000 2.518 52 W HA 0.045 4.705 4.660 0.000 0.000 0.273 52 W C 0.417 176.869 176.519 -0.112 0.000 1.247 52 W CA 1.084 58.340 57.345 -0.147 0.000 1.288 52 W CB -0.848 28.545 29.460 -0.112 0.000 1.107 52 W HN 0.634 nan 8.180 nan 0.000 0.586 53 N N -0.095 117.893 118.700 -1.187 0.000 2.194 53 N HA 0.171 4.912 4.740 0.000 0.000 0.231 53 N C 1.360 176.510 175.510 -0.601 0.000 1.247 53 N CA 0.262 52.580 53.050 -1.220 0.000 0.884 53 N CB -0.190 36.997 38.487 -2.166 0.000 1.146 53 N HN 0.199 nan 8.380 nan 0.000 0.516 54 G N -0.311 108.251 108.800 -0.397 0.000 2.162 54 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 54 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 54 G C 1.094 175.854 174.900 -0.232 0.000 0.976 54 G CA 0.556 45.512 45.100 -0.239 0.000 0.655 54 G HN 0.665 nan 8.290 nan 0.000 0.533 55 G N 0.714 109.347 108.800 -0.277 0.000 2.513 55 G HA2 0.037 3.997 3.960 0.000 0.000 0.219 55 G HA3 0.037 3.997 3.960 0.000 0.000 0.219 55 G C 0.908 175.711 174.900 -0.162 0.000 1.160 55 G CA 1.328 46.315 45.100 -0.188 0.000 0.767 55 G HN 1.268 nan 8.290 nan 0.000 0.571 56 R N -0.054 120.347 120.500 -0.164 0.000 2.476 56 R HA 0.571 4.911 4.340 0.000 0.000 0.305 56 R C -1.471 174.632 176.300 -0.328 0.000 0.965 56 R CA -0.474 55.474 56.100 -0.253 0.000 0.867 56 R CB 1.454 31.693 30.300 -0.101 0.000 1.176 56 R HN 0.103 nan 8.270 nan 0.000 0.447 57 T N 0.346 114.575 114.554 -0.541 0.000 2.886 57 T HA 0.530 4.881 4.350 0.000 0.000 0.292 57 T C -1.002 173.291 174.700 -0.679 0.000 1.012 57 T CA -0.663 61.186 62.100 -0.419 0.000 0.982 57 T CB 1.064 69.772 68.868 -0.266 0.000 1.018 57 T HN 0.523 nan 8.240 nan 0.000 0.451 58 Y N 1.079 121.378 120.300 -0.003 0.000 2.536 58 Y HA 0.709 5.260 4.550 0.000 0.000 0.347 58 Y C -0.818 175.188 175.900 0.177 0.000 1.000 58 Y CA -1.256 56.884 58.100 0.067 0.000 1.051 58 Y CB 1.657 40.310 38.460 0.321 0.000 1.259 58 Y HN 0.604 nan 8.280 nan 0.000 0.468 59 Y N 0.354 120.820 120.300 0.277 0.000 2.524 59 Y HA 0.742 5.293 4.550 0.001 0.000 0.344 59 Y C 0.152 176.106 175.900 0.090 0.000 1.012 59 Y CA -2.393 55.743 58.100 0.061 0.000 1.068 59 Y CB 1.505 39.996 38.460 0.052 0.000 1.249 59 Y HN 0.706 nan 8.280 nan 0.000 0.468 60 A N 1.282 124.154 122.820 0.087 0.000 2.322 60 A HA 0.276 4.596 4.320 0.000 0.000 0.269 60 A C 0.788 178.440 177.584 0.113 0.000 1.094 60 A CA -0.368 51.761 52.037 0.153 0.000 0.807 60 A CB 0.169 19.198 19.000 0.048 0.000 1.047 60 A HN 0.812 nan 8.150 nan 0.000 0.487 61 D N 0.952 121.434 120.400 0.138 0.000 2.221 61 D HA -0.149 4.492 4.640 0.000 0.000 0.204 61 D C 2.124 178.434 176.300 0.017 0.000 0.982 61 D CA 2.038 56.090 54.000 0.085 0.000 0.857 61 D CB -0.037 40.816 40.800 0.088 0.000 0.934 61 D HN 0.628 nan 8.370 nan 0.000 0.475 62 S N -0.077 115.611 115.700 -0.020 0.000 2.404 62 S HA -0.071 4.400 4.470 0.000 0.000 0.223 62 S C 2.005 176.478 174.600 -0.212 0.000 1.040 62 S CA 0.669 58.819 58.200 -0.082 0.000 0.957 62 S CB -0.465 62.699 63.200 -0.061 0.000 0.826 62 S HN 0.209 nan 8.310 nan 0.000 0.491 63 V N -1.021 118.693 119.914 -0.333 0.000 3.577 63 V HA 0.441 4.561 4.120 0.000 0.000 0.294 63 V C 0.254 176.068 176.094 -0.466 0.000 1.317 63 V CA -0.296 61.575 62.300 -0.716 0.000 1.169 63 V CB -0.992 30.149 31.823 -1.136 0.000 1.011 63 V HN 0.167 nan 8.190 nan 0.000 0.426 64 K N 2.060 122.347 120.400 -0.188 0.000 2.297 64 K HA 0.575 4.895 4.320 0.000 0.000 0.286 64 K C 0.977 177.566 176.600 -0.018 0.000 1.053 64 K CA 0.752 57.023 56.287 -0.027 0.000 0.940 64 K CB 0.372 32.925 32.500 0.089 0.000 1.019 64 K HN 0.822 nan 8.250 nan 0.000 0.475 65 G N 3.839 112.657 108.800 0.030 0.000 2.134 65 G HA2 -0.222 3.738 3.960 0.000 0.000 0.209 65 G HA3 -0.222 3.738 3.960 0.000 0.000 0.209 65 G C 0.505 175.420 174.900 0.025 0.000 0.993 65 G CA 0.384 45.507 45.100 0.037 0.000 0.669 65 G HN 0.647 nan 8.290 nan 0.000 0.519 66 R N -2.066 118.445 120.500 0.019 0.000 3.246 66 R HA 0.295 4.635 4.340 0.000 0.000 0.144 66 R C 0.181 176.647 176.300 0.277 0.000 0.772 66 R CA -0.100 56.070 56.100 0.116 0.000 1.364 66 R CB 0.310 30.669 30.300 0.099 0.000 1.665 66 R HN 0.183 nan 8.270 nan 0.000 0.520 67 F N 1.541 121.354 119.950 -0.228 0.000 2.378 67 F HA 0.518 5.045 4.527 0.000 0.000 0.325 67 F C 0.321 175.874 175.800 -0.412 0.000 1.097 67 F CA -0.640 57.167 58.000 -0.321 0.000 1.079 67 F CB 1.594 40.360 39.000 -0.389 0.000 1.240 67 F HN -0.257 nan 8.300 nan 0.000 0.519 68 T N 3.169 117.658 114.554 -0.109 0.000 3.237 68 T HA 0.380 4.730 4.350 0.000 0.000 0.319 68 T C -0.806 173.954 174.700 0.101 0.000 1.037 68 T CA -0.420 61.695 62.100 0.025 0.000 1.048 68 T CB 1.338 70.254 68.868 0.080 0.000 1.081 68 T HN 0.517 nan 8.240 nan 0.000 0.455 69 I N 3.516 124.253 120.570 0.279 0.000 2.488 69 I HA 0.772 4.943 4.170 0.000 0.000 0.299 69 I C -0.229 176.049 176.117 0.268 0.000 0.984 69 I CA 0.008 61.506 61.300 0.330 0.000 1.250 69 I CB 0.945 39.211 38.000 0.443 0.000 1.389 69 I HN 0.787 nan 8.210 nan 0.000 0.488 70 S N 6.414 122.294 115.700 0.300 0.000 2.596 70 S HA 0.752 5.222 4.470 0.000 0.000 0.270 70 S C -1.087 173.728 174.600 0.359 0.000 1.155 70 S CA -1.084 57.258 58.200 0.237 0.000 0.827 70 S CB 2.054 65.334 63.200 0.133 0.000 1.130 70 S HN 0.913 nan 8.310 nan 0.000 0.467 71 R N -0.301 120.372 120.500 0.288 0.000 2.643 71 R HA 0.701 5.042 4.340 0.000 0.000 0.269 71 R C -2.437 174.049 176.300 0.309 0.000 1.037 71 R CA -0.679 55.656 56.100 0.392 0.000 0.894 71 R CB 1.425 31.909 30.300 0.307 0.000 1.238 71 R HN 0.561 nan 8.270 nan 0.000 0.459 72 D N 1.283 121.918 120.400 0.392 0.000 2.408 72 D HA 0.260 4.901 4.640 0.000 0.000 0.261 72 D C -0.268 176.200 176.300 0.280 0.000 1.190 72 D CA -0.605 53.547 54.000 0.254 0.000 0.910 72 D CB 1.031 41.947 40.800 0.194 0.000 1.097 72 D HN 0.573 nan 8.370 nan 0.000 0.522 73 N N 0.478 119.388 118.700 0.350 0.000 2.334 73 N HA -0.179 4.562 4.740 0.000 0.000 0.187 73 N C 1.514 177.166 175.510 0.237 0.000 1.016 73 N CA 1.211 54.534 53.050 0.455 0.000 0.879 73 N CB -0.045 38.641 38.487 0.331 0.000 0.965 73 N HN 0.413 nan 8.380 nan 0.000 0.438 74 S N -0.832 114.950 115.700 0.137 0.000 2.561 74 S HA 0.124 4.594 4.470 0.000 0.000 0.225 74 S C 1.107 175.719 174.600 0.020 0.000 0.977 74 S CA 0.427 58.670 58.200 0.073 0.000 0.926 74 S CB 0.126 63.361 63.200 0.059 0.000 0.769 74 S HN 0.247 nan 8.310 nan 0.000 0.533 75 K N 0.712 121.104 120.400 -0.012 0.000 2.483 75 K HA 0.254 4.574 4.320 0.000 0.000 0.206 75 K C -0.643 175.810 176.600 -0.245 0.000 1.086 75 K CA -0.370 55.872 56.287 -0.075 0.000 1.052 75 K CB 0.354 32.849 32.500 -0.008 0.000 0.904 75 K HN 0.077 nan 8.250 nan 0.000 0.557 76 N N 1.898 120.338 118.700 -0.433 0.000 2.671 76 N HA -0.136 4.604 4.740 0.000 0.000 0.261 76 N C -1.382 173.439 175.510 -1.148 0.000 1.053 76 N CA 0.972 53.366 53.050 -1.094 0.000 0.732 76 N CB -1.010 37.105 38.487 -0.621 0.000 0.887 76 N HN 0.086 nan 8.380 nan 0.000 0.546 77 S N 0.243 115.343 115.700 -1.001 0.000 2.540 77 S HA 0.689 5.160 4.470 0.000 0.000 0.275 77 S C -0.605 173.913 174.600 -0.138 0.000 1.123 77 S CA -0.766 57.147 58.200 -0.478 0.000 0.907 77 S CB 2.745 65.798 63.200 -0.245 0.000 1.081 77 S HN 0.322 nan 8.310 nan 0.000 0.476 78 L N 2.848 123.933 121.223 -0.229 0.000 2.362 78 L HA 0.760 5.100 4.340 0.000 0.000 0.271 78 L C -1.974 174.828 176.870 -0.113 0.000 1.002 78 L CA -0.324 54.525 54.840 0.015 0.000 0.818 78 L CB 1.048 43.110 42.059 0.005 0.000 1.298 78 L HN 0.728 nan 8.230 nan 0.000 0.420 79 Y N 4.249 124.770 120.300 0.368 0.000 2.602 79 Y HA 0.774 5.324 4.550 0.001 0.000 0.342 79 Y C -1.040 175.098 175.900 0.395 0.000 1.029 79 Y CA -0.968 57.332 58.100 0.333 0.000 1.080 79 Y CB 2.097 40.646 38.460 0.148 0.000 1.284 79 Y HN 0.512 nan 8.280 nan 0.000 0.485 80 L N 2.449 123.782 121.223 0.183 0.000 2.541 80 L HA 0.451 4.791 4.340 0.000 0.000 0.266 80 L C -1.186 175.509 176.870 -0.292 0.000 0.966 80 L CA -0.569 54.161 54.840 -0.183 0.000 0.871 80 L CB 1.620 43.158 42.059 -0.869 0.000 1.232 80 L HN 0.703 nan 8.230 nan 0.000 0.408 81 Q N 3.816 123.482 119.800 -0.223 0.000 2.230 81 Q HA 0.900 5.240 4.340 0.000 0.000 0.248 81 Q C -1.714 174.029 176.000 -0.427 0.000 0.915 81 Q CA -0.065 55.587 55.803 -0.252 0.000 0.900 81 Q CB 1.439 30.102 28.738 -0.126 0.000 1.229 81 Q HN 0.728 nan 8.270 nan 0.000 0.439 82 L N 1.579 122.840 121.223 0.063 0.000 2.794 82 L HA 0.555 4.895 4.340 0.000 0.000 0.261 82 L C -1.087 175.822 176.870 0.065 0.000 0.989 82 L CA -0.886 54.007 54.840 0.089 0.000 0.900 82 L CB 2.342 44.423 42.059 0.037 0.000 1.473 82 L HN 0.589 nan 8.230 nan 0.000 0.414 83 K N -1.051 119.395 120.400 0.077 0.000 2.444 83 K HA 0.428 4.748 4.320 0.000 0.000 0.252 83 K C 0.439 177.072 176.600 0.055 0.000 0.993 83 K CA -0.333 55.983 56.287 0.050 0.000 0.847 83 K CB 2.249 34.771 32.500 0.037 0.000 1.340 83 K HN 0.749 nan 8.250 nan 0.000 0.446 84 T N -1.926 112.651 114.554 0.039 0.000 2.881 84 T HA -0.140 4.210 4.350 0.000 0.000 0.270 84 T C 1.202 175.932 174.700 0.051 0.000 1.068 84 T CA 1.359 63.484 62.100 0.042 0.000 1.131 84 T CB -0.140 68.743 68.868 0.025 0.000 0.871 84 T HN 0.519 nan 8.240 nan 0.000 0.479 85 E N 1.560 121.788 120.200 0.047 0.000 2.204 85 E HA -0.053 4.297 4.350 0.000 0.000 0.195 85 E C 1.690 178.335 176.600 0.075 0.000 0.990 85 E CA 0.982 57.412 56.400 0.049 0.000 0.821 85 E CB -0.313 29.407 29.700 0.032 0.000 0.750 85 E HN 0.570 nan 8.360 nan 0.000 0.477 86 D N 0.058 120.522 120.400 0.107 0.000 2.363 86 D HA -0.029 4.611 4.640 0.000 0.000 0.226 86 D C -0.093 176.331 176.300 0.206 0.000 1.020 86 D CA 0.461 54.575 54.000 0.190 0.000 0.892 86 D CB -0.229 40.728 40.800 0.262 0.000 0.900 86 D HN 0.028 nan 8.370 nan 0.000 0.531 87 T N 1.360 115.989 114.554 0.125 0.000 2.867 87 T HA 0.432 4.782 4.350 0.000 0.000 0.297 87 T C 0.296 175.037 174.700 0.069 0.000 0.989 87 T CA 0.113 62.269 62.100 0.094 0.000 1.159 87 T CB 0.776 69.678 68.868 0.058 0.000 0.928 87 T HN 0.186 nan 8.240 nan 0.000 0.538 88 A N 3.287 126.138 122.820 0.052 0.000 2.490 88 A HA 0.629 4.950 4.320 0.000 0.000 0.292 88 A C -1.455 176.040 177.584 -0.148 0.000 1.047 88 A CA -1.030 50.967 52.037 -0.067 0.000 0.632 88 A CB 0.422 19.337 19.000 -0.142 0.000 1.323 88 A HN 0.551 nan 8.150 nan 0.000 0.448 89 F N -0.375 119.523 119.950 -0.085 0.000 2.378 89 F HA 0.634 5.162 4.527 0.000 0.000 0.319 89 F C -0.120 175.493 175.800 -0.312 0.000 1.155 89 F CA 0.797 58.718 58.000 -0.133 0.000 1.157 89 F CB 0.741 39.629 39.000 -0.187 0.000 1.252 89 F HN 0.443 nan 8.300 nan 0.000 0.550 90 Y N 0.684 120.906 120.300 -0.130 0.000 2.386 90 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 90 Y C -1.144 174.704 175.900 -0.086 0.000 1.002 90 Y CA -0.994 57.087 58.100 -0.033 0.000 1.068 90 Y CB 1.487 39.915 38.460 -0.054 0.000 1.203 90 Y HN 0.297 nan 8.280 nan 0.000 0.443 91 F N 2.301 122.605 119.950 0.589 0.000 2.495 91 F HA 0.587 5.114 4.527 0.000 0.000 0.327 91 F C 0.038 176.157 175.800 0.530 0.000 1.103 91 F CA -1.264 57.060 58.000 0.541 0.000 0.949 91 F CB 1.154 40.472 39.000 0.530 0.000 1.142 91 F HN 0.509 nan 8.300 nan 0.000 0.457 92 c N 1.438 120.275 118.600 0.394 0.000 2.350 92 c HA 0.945 5.515 4.570 0.000 0.000 0.348 92 c C -0.045 173.986 174.090 -0.097 0.000 1.260 92 c CA -0.612 55.597 56.329 -0.200 0.000 1.966 92 c CB -0.084 42.096 42.510 -0.551 0.000 2.380 92 c HN 1.023 nan 8.230 nan 0.000 0.535 93 A N 3.887 126.577 122.820 -0.217 0.000 2.343 93 A HA 0.687 5.007 4.320 0.000 0.000 0.308 93 A C -0.395 177.066 177.584 -0.205 0.000 1.092 93 A CA -0.560 51.248 52.037 -0.382 0.000 0.751 93 A CB 0.732 19.313 19.000 -0.698 0.000 1.203 93 A HN 1.034 nan 8.150 nan 0.000 0.452 94 K N 2.023 122.265 120.400 -0.264 0.000 2.174 94 K HA 0.330 4.650 4.320 0.000 0.000 0.275 94 K C -1.394 175.120 176.600 -0.142 0.000 1.015 94 K CA -0.352 55.831 56.287 -0.173 0.000 0.933 94 K CB 0.812 33.127 32.500 -0.308 0.000 1.025 94 K HN 0.684 nan 8.250 nan 0.000 0.463 95 D N 3.577 123.956 120.400 -0.034 0.000 2.649 95 D HA 0.175 4.816 4.640 0.000 0.000 0.249 95 D C 0.313 176.605 176.300 -0.012 0.000 1.112 95 D CA -0.414 53.600 54.000 0.022 0.000 0.850 95 D CB 1.687 42.622 40.800 0.225 0.000 1.399 95 D HN 0.579 nan 8.370 nan 0.000 0.503 96 K N 1.874 122.257 120.400 -0.027 0.000 2.020 96 K HA -0.083 4.237 4.320 0.000 0.000 0.212 96 K C 0.985 177.583 176.600 -0.004 0.000 1.050 96 K CA 1.359 57.630 56.287 -0.025 0.000 0.929 96 K CB -0.170 32.315 32.500 -0.025 0.000 0.714 96 K HN 0.720 nan 8.250 nan 0.000 0.443 97 G N 2.214 111.021 108.800 0.012 0.000 2.173 97 G HA2 -0.135 3.826 3.960 0.000 0.000 0.174 97 G HA3 -0.135 3.826 3.960 0.000 0.000 0.174 97 G C -0.758 174.149 174.900 0.012 0.000 1.025 97 G CA -0.140 44.973 45.100 0.021 0.000 0.706 97 G HN 0.201 nan 8.290 nan 0.000 0.499 98 D N 0.607 121.011 120.400 0.007 0.000 2.378 98 D HA 0.495 5.135 4.640 0.000 0.000 0.238 98 D C 1.165 177.469 176.300 0.006 0.000 1.180 98 D CA 1.187 55.187 54.000 0.001 0.000 0.895 98 D CB 1.199 41.996 40.800 -0.004 0.000 1.192 98 D HN 0.804 nan 8.370 nan 0.000 0.438 99 S N -0.650 115.052 115.700 0.002 0.000 2.584 99 S HA 0.253 4.723 4.470 0.000 0.000 0.189 99 S C -0.574 174.027 174.600 0.001 0.000 0.869 99 S CA -0.790 57.413 58.200 0.005 0.000 1.097 99 S CB -0.513 62.696 63.200 0.015 0.000 1.677 99 S HN 0.153 nan 8.310 nan 0.000 0.460 100 M N 3.289 122.826 119.600 -0.106 0.000 2.144 100 M HA 0.414 4.895 4.480 0.000 0.000 0.356 100 M C 0.015 176.277 176.300 -0.063 0.000 1.217 100 M CA -0.092 55.078 55.300 -0.216 0.000 1.087 100 M CB 0.805 33.034 32.600 -0.618 0.000 1.609 100 M HN 0.353 nan 8.290 nan 0.000 0.467 101 D N 1.086 121.415 120.400 -0.119 0.000 2.788 101 D HA 0.416 5.057 4.640 0.000 0.000 0.289 101 D C -0.348 175.902 176.300 -0.083 0.000 1.340 101 D CA -0.302 53.677 54.000 -0.035 0.000 0.831 101 D CB 0.371 41.146 40.800 -0.042 0.000 1.103 101 D HN 0.705 nan 8.370 nan 0.000 0.476 102 G N 0.237 108.931 108.800 -0.176 0.000 2.524 102 G HA2 0.398 4.359 3.960 0.000 0.000 0.306 102 G HA3 0.398 4.359 3.960 0.000 0.000 0.306 102 G C -1.991 172.748 174.900 -0.267 0.000 1.420 102 G CA -1.041 43.971 45.100 -0.148 0.000 1.086 102 G HN 0.004 nan 8.290 nan 0.000 0.591 103 W N 1.211 122.506 121.300 -0.008 0.000 2.781 103 W HA 0.724 5.385 4.660 0.001 0.000 0.345 103 W C 0.568 177.153 176.519 0.110 0.000 1.085 103 W CA -0.510 56.860 57.345 0.041 0.000 1.198 103 W CB 2.532 31.978 29.460 -0.023 0.000 1.423 103 W HN 0.807 nan 8.180 nan 0.000 0.532 104 G N 1.151 110.214 108.800 0.439 0.000 2.491 104 G HA2 0.312 4.272 3.960 0.000 0.000 0.327 104 G HA3 0.312 4.272 3.960 0.000 0.000 0.327 104 G C 0.442 175.610 174.900 0.446 0.000 1.189 104 G CA -0.516 44.802 45.100 0.363 0.000 0.956 104 G HN 0.456 nan 8.290 nan 0.000 0.491 105 K N -0.152 120.425 120.400 0.295 0.000 1.977 105 K HA 0.210 4.530 4.320 0.000 0.000 0.218 105 K C 1.075 177.820 176.600 0.242 0.000 1.051 105 K CA 1.985 58.421 56.287 0.249 0.000 0.953 105 K CB -0.659 31.934 32.500 0.155 0.000 0.727 105 K HN 1.563 nan 8.250 nan 0.000 0.445 106 G N -2.322 106.551 108.800 0.121 0.000 2.402 106 G HA2 0.124 4.084 3.960 0.000 0.000 0.666 106 G HA3 0.124 4.084 3.960 0.000 0.000 0.666 106 G C -1.178 173.735 174.900 0.021 0.000 1.402 106 G CA -0.326 44.708 45.100 -0.111 0.000 0.920 106 G HN 0.321 nan 8.290 nan 0.000 0.651 107 T N 0.161 114.735 114.554 0.034 0.000 2.886 107 T HA 0.714 5.065 4.350 0.000 0.000 0.292 107 T C 0.181 174.910 174.700 0.048 0.000 1.012 107 T CA 0.196 62.330 62.100 0.056 0.000 0.982 107 T CB 1.349 70.233 68.868 0.027 0.000 1.018 107 T HN 0.876 nan 8.240 nan 0.000 0.451 108 T N 3.821 118.364 114.554 -0.019 0.000 2.817 108 T HA 0.537 4.887 4.350 0.000 0.000 0.293 108 T C -0.251 174.369 174.700 -0.133 0.000 0.964 108 T CA -0.427 61.557 62.100 -0.194 0.000 1.085 108 T CB 0.977 69.654 68.868 -0.318 0.000 0.921 108 T HN 0.447 nan 8.240 nan 0.000 0.502 109 V N 3.577 123.431 119.914 -0.099 0.000 2.555 109 V HA 0.567 4.687 4.120 0.000 0.000 0.302 109 V C 0.041 176.101 176.094 -0.057 0.000 1.038 109 V CA -0.642 61.620 62.300 -0.064 0.000 0.887 109 V CB 2.210 34.013 31.823 -0.033 0.000 0.991 109 V HN 0.999 nan 8.190 nan 0.000 0.434 110 T N 3.857 118.390 114.554 -0.036 0.000 2.890 110 T HA 0.454 4.804 4.350 0.000 0.000 0.295 110 T C -0.656 174.078 174.700 0.058 0.000 0.993 110 T CA -0.349 61.756 62.100 0.008 0.000 0.979 110 T CB 1.475 70.340 68.868 -0.005 0.000 0.967 110 T HN 0.289 nan 8.240 nan 0.000 0.441 111 V N 3.357 123.316 119.914 0.074 0.000 2.275 111 V HA 0.681 4.801 4.120 0.000 0.000 0.272 111 V C -0.006 176.142 176.094 0.091 0.000 1.028 111 V CA -0.366 61.977 62.300 0.072 0.000 0.810 111 V CB 0.891 32.746 31.823 0.054 0.000 1.043 111 V HN 0.894 nan 8.190 nan 0.000 0.453 112 S N 2.774 118.545 115.700 0.119 0.000 2.564 112 S HA 0.485 4.956 4.470 0.000 0.000 0.274 112 S C 0.577 175.157 174.600 -0.034 0.000 1.124 112 S CA 0.058 58.302 58.200 0.074 0.000 0.869 112 S CB 2.254 65.585 63.200 0.218 0.000 1.105 112 S HN 0.769 nan 8.310 nan 0.000 0.472 113 S N 1.922 117.556 115.700 -0.109 0.000 2.618 113 S HA 0.568 5.038 4.470 0.000 0.000 0.242 113 S C 0.430 174.880 174.600 -0.249 0.000 0.972 113 S CA -0.191 57.927 58.200 -0.137 0.000 1.004 113 S CB -0.156 62.989 63.200 -0.091 0.000 0.778 113 S HN 0.973 nan 8.310 nan 0.000 0.459 114 A N 1.238 123.766 122.820 -0.487 0.000 2.304 114 A HA 0.745 5.065 4.320 0.000 0.000 0.301 114 A C 0.181 177.349 177.584 -0.694 0.000 1.132 114 A CA -0.599 50.997 52.037 -0.734 0.000 0.819 114 A CB 0.783 19.035 19.000 -1.247 0.000 1.094 114 A HN 0.369 nan 8.150 nan 0.000 0.492 115 S N 0.867 116.334 115.700 -0.388 0.000 2.462 115 S HA 0.467 4.938 4.470 0.000 0.000 0.294 115 S C 0.529 175.126 174.600 -0.005 0.000 1.144 115 S CA -0.074 58.036 58.200 -0.151 0.000 1.088 115 S CB 1.168 64.325 63.200 -0.072 0.000 1.009 115 S HN 1.123 nan 8.310 nan 0.000 0.484 116 T N 1.542 116.205 114.554 0.182 0.000 2.903 116 T HA 0.075 4.425 4.350 0.000 0.000 0.299 116 T C -0.374 174.477 174.700 0.252 0.000 1.041 116 T CA 0.170 62.475 62.100 0.343 0.000 1.138 116 T CB -0.113 68.909 68.868 0.257 0.000 1.040 116 T HN 0.727 nan 8.240 nan 0.000 0.524 117 K N 2.443 123.049 120.400 0.344 0.000 2.557 117 K HA 0.541 4.861 4.320 0.000 0.000 0.261 117 K C 0.223 177.009 176.600 0.311 0.000 0.932 117 K CA -0.658 55.781 56.287 0.254 0.000 0.829 117 K CB 1.453 34.055 32.500 0.170 0.000 1.358 117 K HN 0.900 nan 8.250 nan 0.000 0.430 118 G N 2.497 111.440 108.800 0.237 0.000 2.634 118 G HA2 0.393 4.354 3.960 0.000 0.000 0.255 118 G HA3 0.393 4.354 3.960 0.000 0.000 0.255 118 G C -2.499 172.462 174.900 0.102 0.000 1.205 118 G CA -0.882 44.343 45.100 0.209 0.000 0.884 118 G HN 0.458 nan 8.290 nan 0.000 0.549 119 P HA 0.352 nan 4.420 nan 0.000 0.296 119 P C -0.740 176.528 177.300 -0.053 0.000 1.310 119 P CA -0.609 62.490 63.100 -0.001 0.000 0.900 119 P CB 2.031 33.643 31.700 -0.146 0.000 1.111 120 S N 0.818 116.483 115.700 -0.058 0.000 2.537 120 S HA 0.375 4.845 4.470 0.000 0.000 0.275 120 S C 0.164 174.575 174.600 -0.316 0.000 1.272 120 S CA -0.505 57.556 58.200 -0.233 0.000 1.050 120 S CB 0.441 63.487 63.200 -0.256 0.000 0.961 120 S HN 0.241 nan 8.310 nan 0.000 0.496 121 V N 4.079 123.729 119.914 -0.439 0.000 2.305 121 V HA 0.407 4.527 4.120 0.000 0.000 0.275 121 V C -0.848 175.034 176.094 -0.353 0.000 1.020 121 V CA -0.626 61.498 62.300 -0.294 0.000 0.811 121 V CB -0.441 31.271 31.823 -0.185 0.000 1.031 121 V HN 0.705 nan 8.190 nan 0.000 0.439 122 F N 5.705 125.665 119.950 0.016 0.000 2.377 122 F HA 0.609 5.136 4.527 0.000 0.000 0.328 122 F C -1.852 173.969 175.800 0.034 0.000 1.094 122 F CA -2.634 55.380 58.000 0.024 0.000 1.093 122 F CB 1.045 40.061 39.000 0.028 0.000 1.214 122 F HN 0.256 nan 8.300 nan 0.000 0.518 123 P HA 0.242 nan 4.420 nan 0.000 0.293 123 P C -0.881 176.510 177.300 0.152 0.000 1.300 123 P CA -0.145 63.051 63.100 0.161 0.000 0.792 123 P CB 1.141 32.919 31.700 0.129 0.000 0.925 124 L N 2.905 124.219 121.223 0.151 0.000 2.475 124 L HA 0.420 4.761 4.340 0.000 0.000 0.253 124 L C 0.927 177.855 176.870 0.097 0.000 1.137 124 L CA -0.630 54.281 54.840 0.118 0.000 1.058 124 L CB 0.265 42.401 42.059 0.129 0.000 1.382 124 L HN 0.375 nan 8.230 nan 0.000 0.416 125 A N 3.881 126.746 122.820 0.075 0.000 2.322 125 A HA 0.688 5.008 4.320 0.000 0.000 0.269 125 A C -1.864 175.733 177.584 0.022 0.000 1.094 125 A CA -0.998 51.069 52.037 0.050 0.000 0.807 125 A CB -0.024 19.007 19.000 0.052 0.000 1.047 125 A HN 0.373 nan 8.150 nan 0.000 0.487 135 T N -2.172 112.370 114.554 -0.021 0.000 2.887 135 T HA 0.913 5.263 4.350 0.000 0.000 0.292 135 T C -0.449 174.228 174.700 -0.039 0.000 1.087 135 T CA -0.222 61.859 62.100 -0.031 0.000 1.009 135 T CB 2.591 71.440 68.868 -0.032 0.000 1.203 135 T HN 1.399 nan 8.240 nan 0.000 0.518 136 A N 0.088 122.873 122.820 -0.059 0.000 2.594 136 A HA 0.961 5.282 4.320 0.000 0.000 0.291 136 A C -0.975 176.552 177.584 -0.094 0.000 1.105 136 A CA -0.757 51.239 52.037 -0.067 0.000 0.694 136 A CB 1.311 20.269 19.000 -0.070 0.000 1.291 136 A HN 1.742 nan 8.150 nan 0.000 0.410 137 A N 0.529 123.302 122.820 -0.078 0.000 2.356 137 A HA 0.786 5.107 4.320 0.000 0.000 0.310 137 A C -0.865 176.674 177.584 -0.075 0.000 1.075 137 A CA -0.409 51.580 52.037 -0.081 0.000 0.746 137 A CB 0.538 19.522 19.000 -0.027 0.000 1.221 137 A HN 2.056 nan 8.150 nan 0.000 0.443 138 L N 0.045 121.200 121.223 -0.115 0.000 2.415 138 L HA 1.096 5.436 4.340 0.000 0.000 0.256 138 L C 0.074 176.961 176.870 0.028 0.000 1.010 138 L CA -0.067 54.743 54.840 -0.050 0.000 0.826 138 L CB 1.497 43.490 42.059 -0.109 0.000 1.405 138 L HN 1.240 nan 8.230 nan 0.000 0.410 139 G N -1.051 107.878 108.800 0.215 0.000 2.494 139 G HA2 0.558 4.518 3.960 0.000 0.000 0.308 139 G HA3 0.558 4.518 3.960 0.000 0.000 0.308 139 G C -1.822 173.321 174.900 0.403 0.000 1.263 139 G CA -0.294 45.088 45.100 0.470 0.000 0.840 139 G HN 0.837 nan 8.290 nan 0.000 0.479 140 c N -0.655 118.145 118.600 0.334 0.000 2.561 140 c HA 0.726 5.296 4.570 0.000 0.000 0.319 140 c C -0.310 173.876 174.090 0.160 0.000 1.198 140 c CA -0.446 55.981 56.329 0.163 0.000 1.665 140 c CB 1.078 43.585 42.510 -0.006 0.000 2.258 140 c HN 0.690 nan 8.230 nan 0.000 0.493 141 L N 3.516 124.833 121.223 0.156 0.000 2.504 141 L HA 0.467 4.807 4.340 0.000 0.000 0.249 141 L C -0.382 176.584 176.870 0.160 0.000 1.120 141 L CA 0.198 55.147 54.840 0.181 0.000 0.997 141 L CB 0.282 42.482 42.059 0.235 0.000 1.349 141 L HN 0.543 nan 8.230 nan 0.000 0.439 142 V N 4.965 124.933 119.914 0.091 0.000 2.390 142 V HA 0.177 4.297 4.120 0.000 0.000 0.260 142 V C 0.491 176.671 176.094 0.142 0.000 1.043 142 V CA -0.080 62.241 62.300 0.035 0.000 1.047 142 V CB -0.534 31.241 31.823 -0.080 0.000 1.066 142 V HN 0.775 nan 8.190 nan 0.000 0.481 143 K N 2.809 123.318 120.400 0.181 0.000 2.340 143 K HA 0.608 4.928 4.320 0.000 0.000 0.244 143 K C -0.869 175.878 176.600 0.245 0.000 0.973 143 K CA -0.909 55.526 56.287 0.246 0.000 0.828 143 K CB 1.727 34.373 32.500 0.244 0.000 1.226 143 K HN 0.289 nan 8.250 nan 0.000 0.437 144 D N 1.121 121.654 120.400 0.223 0.000 3.357 144 D HA -0.191 4.449 4.640 0.000 0.000 0.238 144 D C -1.451 174.984 176.300 0.226 0.000 1.126 144 D CA 1.536 55.632 54.000 0.161 0.000 0.984 144 D CB -1.133 39.743 40.800 0.127 0.000 0.925 144 D HN 0.623 nan 8.370 nan 0.000 0.414 145 Y N -0.880 119.466 120.300 0.078 0.000 2.597 145 Y HA 0.790 5.340 4.550 0.000 0.000 0.340 145 Y C -1.588 174.460 175.900 0.246 0.000 1.097 145 Y CA -1.656 56.465 58.100 0.034 0.000 1.037 145 Y CB 1.668 39.987 38.460 -0.235 0.000 1.305 145 Y HN 0.040 nan 8.280 nan 0.000 0.463 146 F N 4.150 124.173 119.950 0.121 0.000 2.622 146 F HA 0.681 5.208 4.527 0.000 0.000 0.318 146 F C -2.998 172.995 175.800 0.322 0.000 1.135 146 F CA -1.738 56.374 58.000 0.187 0.000 1.015 146 F CB 2.503 41.564 39.000 0.101 0.000 1.275 146 F HN 0.452 nan 8.300 nan 0.000 0.457 147 P HA 0.291 nan 4.420 nan 0.000 0.344 147 P C -1.058 176.119 177.300 -0.205 0.000 1.282 147 P CA -0.248 62.458 63.100 -0.657 0.000 0.769 147 P CB 1.196 32.397 31.700 -0.832 0.000 1.561 148 E N 0.004 119.917 120.200 -0.479 0.000 2.392 148 E HA 0.270 4.620 4.350 0.000 0.000 0.259 148 E C -1.810 174.760 176.600 -0.049 0.000 1.108 148 E CA -0.900 55.345 56.400 -0.259 0.000 0.916 148 E CB -0.418 29.015 29.700 -0.446 0.000 0.989 148 E HN 0.420 nan 8.360 nan 0.000 0.432 149 P HA 0.387 nan 4.420 nan 0.000 0.295 149 P C -1.293 176.071 177.300 0.107 0.000 1.303 149 P CA -0.741 62.391 63.100 0.052 0.000 0.907 149 P CB 1.470 33.169 31.700 -0.001 0.000 1.322 150 V N -0.199 119.698 119.914 -0.029 0.000 2.638 150 V HA 0.605 4.726 4.120 0.000 0.000 0.306 150 V C -0.457 175.564 176.094 -0.121 0.000 1.052 150 V CA -0.287 61.920 62.300 -0.156 0.000 0.885 150 V CB 1.705 33.166 31.823 -0.603 0.000 0.999 150 V HN 0.939 nan 8.190 nan 0.000 0.424 151 T N 3.808 118.307 114.554 -0.092 0.000 2.943 151 T HA 0.862 5.213 4.350 0.000 0.000 0.284 151 T C -0.690 173.949 174.700 -0.102 0.000 1.015 151 T CA -0.608 61.446 62.100 -0.077 0.000 1.042 151 T CB 1.761 70.597 68.868 -0.052 0.000 1.055 151 T HN 0.719 nan 8.240 nan 0.000 0.500 152 V N 1.534 121.395 119.914 -0.088 0.000 3.007 152 V HA 0.871 4.991 4.120 0.000 0.000 0.311 152 V C -0.137 175.897 176.094 -0.100 0.000 1.120 152 V CA -0.636 61.586 62.300 -0.129 0.000 0.980 152 V CB 2.061 33.813 31.823 -0.117 0.000 1.033 152 V HN 1.424 nan 8.190 nan 0.000 0.429 153 S N 0.825 116.405 115.700 -0.200 0.000 2.752 153 S HA 0.842 5.312 4.470 0.000 0.000 0.284 153 S C -2.350 172.081 174.600 -0.283 0.000 1.189 153 S CA -0.807 57.343 58.200 -0.083 0.000 0.835 153 S CB 1.864 65.045 63.200 -0.032 0.000 1.192 153 S HN 0.591 nan 8.310 nan 0.000 0.506 154 W N 0.420 121.725 121.300 0.009 0.000 3.097 154 W HA 0.565 5.226 4.660 0.001 0.000 0.335 154 W C -0.474 176.045 176.519 -0.001 0.000 1.114 154 W CA -0.258 57.100 57.345 0.022 0.000 1.231 154 W CB 1.023 30.516 29.460 0.055 0.000 1.388 154 W HN 0.871 nan 8.180 nan 0.000 0.485 155 N N 1.347 120.158 118.700 0.184 0.000 2.721 155 N HA -0.236 4.504 4.740 0.000 0.000 0.249 155 N C -0.000 175.538 175.510 0.047 0.000 1.072 155 N CA 1.713 54.814 53.050 0.085 0.000 0.710 155 N CB -1.615 36.909 38.487 0.062 0.000 0.993 155 N HN 0.489 nan 8.380 nan 0.000 0.547 156 S N -2.469 113.249 115.700 0.029 0.000 3.797 156 S HA -0.036 4.434 4.470 0.000 0.000 0.374 156 S C 1.347 175.962 174.600 0.024 0.000 0.970 156 S CA 1.491 59.697 58.200 0.010 0.000 1.177 156 S CB -1.579 61.621 63.200 -0.000 0.000 0.891 156 S HN 1.642 nan 8.310 nan 0.000 0.491 157 G N -0.287 108.543 108.800 0.049 0.000 2.184 157 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 157 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 157 G C 0.921 175.855 174.900 0.057 0.000 0.975 157 G CA 1.002 46.135 45.100 0.054 0.000 0.642 157 G HN 1.784 nan 8.290 nan 0.000 0.536 158 A N -0.922 121.931 122.820 0.055 0.000 2.016 158 A HA 0.558 4.878 4.320 0.000 0.000 0.217 158 A C 1.264 178.874 177.584 0.044 0.000 1.162 158 A CA 1.575 53.634 52.037 0.037 0.000 0.662 158 A CB 0.076 19.087 19.000 0.020 0.000 0.812 158 A HN 1.271 nan 8.150 nan 0.000 0.450 159 L N 1.425 122.698 121.223 0.084 0.000 2.272 159 L HA 0.405 4.745 4.340 0.000 0.000 0.284 159 L C 0.980 177.900 176.870 0.082 0.000 1.045 159 L CA 0.823 55.707 54.840 0.074 0.000 0.842 159 L CB 0.978 43.096 42.059 0.099 0.000 1.224 159 L HN 0.306 nan 8.230 nan 0.000 0.430 160 T N -1.378 113.200 114.554 0.040 0.000 3.019 160 T HA 0.150 4.501 4.350 0.000 0.000 0.247 160 T C 0.725 175.429 174.700 0.006 0.000 0.992 160 T CA 0.448 62.570 62.100 0.037 0.000 1.036 160 T CB -0.250 68.638 68.868 0.033 0.000 1.063 160 T HN 0.570 nan 8.240 nan 0.000 0.476 161 S N 1.157 116.854 115.700 -0.005 0.000 2.549 161 S HA 0.488 4.958 4.470 0.000 0.000 0.283 161 S C 1.612 176.188 174.600 -0.039 0.000 1.320 161 S CA 0.090 58.281 58.200 -0.016 0.000 1.058 161 S CB 0.305 63.499 63.200 -0.011 0.000 0.882 161 S HN 1.467 nan 8.310 nan 0.000 0.498 162 G N 1.262 110.038 108.800 -0.039 0.000 2.184 162 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 162 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 162 G C 0.053 174.904 174.900 -0.081 0.000 0.975 162 G CA 0.060 45.124 45.100 -0.060 0.000 0.642 162 G HN 1.201 nan 8.290 nan 0.000 0.536 163 V N 0.733 120.603 119.914 -0.072 0.000 2.461 163 V HA 0.602 4.722 4.120 0.000 0.000 0.275 163 V C 0.129 176.235 176.094 0.020 0.000 1.047 163 V CA -0.046 62.210 62.300 -0.072 0.000 0.955 163 V CB 1.479 33.273 31.823 -0.049 0.000 0.988 163 V HN 0.521 nan 8.190 nan 0.000 0.471 164 H N 2.230 121.233 119.070 -0.112 0.000 3.013 164 H HA 0.465 5.022 4.556 0.000 0.000 0.326 164 H C -0.455 174.707 175.328 -0.277 0.000 0.973 164 H CA -0.177 55.743 56.048 -0.215 0.000 1.369 164 H CB 1.309 30.872 29.762 -0.331 0.000 1.598 164 H HN 0.651 nan 8.280 nan 0.000 0.518 165 T N 5.913 120.130 114.554 -0.563 0.000 2.806 165 T HA 0.237 4.587 4.350 0.000 0.000 0.290 165 T C -0.083 174.269 174.700 -0.580 0.000 0.966 165 T CA -0.189 61.694 62.100 -0.361 0.000 1.060 165 T CB 0.117 68.907 68.868 -0.131 0.000 0.927 165 T HN 0.307 nan 8.240 nan 0.000 0.485 166 F N 3.019 122.897 119.950 -0.120 0.000 2.370 166 F HA 0.414 4.941 4.527 0.000 0.000 0.319 166 F C -1.564 174.241 175.800 0.009 0.000 1.129 166 F CA -2.200 55.782 58.000 -0.030 0.000 1.109 166 F CB 0.349 39.405 39.000 0.093 0.000 1.262 166 F HN 0.357 nan 8.300 nan 0.000 0.534 167 P HA 0.236 nan 4.420 nan 0.000 0.274 167 P C -1.345 176.075 177.300 0.200 0.000 1.231 167 P CA -0.459 62.758 63.100 0.196 0.000 0.790 167 P CB 0.625 32.439 31.700 0.191 0.000 0.951 168 A N 2.214 125.138 122.820 0.173 0.000 2.366 168 A HA 0.393 4.714 4.320 0.000 0.000 0.272 168 A C 0.070 177.773 177.584 0.197 0.000 1.135 168 A CA -0.366 51.795 52.037 0.208 0.000 0.804 168 A CB 0.150 19.274 19.000 0.207 0.000 1.064 168 A HN 0.446 nan 8.150 nan 0.000 0.499 169 V N 3.074 123.094 119.914 0.178 0.000 2.997 169 V HA 0.568 4.689 4.120 0.000 0.000 0.311 169 V C -0.560 175.606 176.094 0.120 0.000 1.066 169 V CA -0.673 61.703 62.300 0.128 0.000 1.039 169 V CB 1.595 33.463 31.823 0.075 0.000 1.081 169 V HN 0.864 nan 8.190 nan 0.000 0.467 170 L N 4.369 125.616 121.223 0.040 0.000 2.298 170 L HA 0.492 4.832 4.340 0.000 0.000 0.284 170 L C 0.114 176.923 176.870 -0.101 0.000 1.013 170 L CA 0.102 54.883 54.840 -0.099 0.000 0.824 170 L CB 1.383 43.387 42.059 -0.091 0.000 1.221 170 L HN 0.685 nan 8.230 nan 0.000 0.418 171 Q N 1.502 121.217 119.800 -0.142 0.000 2.500 171 Q HA 0.075 4.415 4.340 0.000 0.000 0.215 171 Q C 0.885 176.831 176.000 -0.089 0.000 1.062 171 Q CA 0.241 55.990 55.803 -0.089 0.000 0.996 171 Q CB 0.917 29.608 28.738 -0.078 0.000 1.239 171 Q HN 0.744 nan 8.270 nan 0.000 0.578 172 S N -0.246 115.418 115.700 -0.060 0.000 2.561 172 S HA -0.063 4.408 4.470 0.000 0.000 0.225 172 S C 1.404 175.967 174.600 -0.061 0.000 0.977 172 S CA 0.971 59.139 58.200 -0.052 0.000 0.926 172 S CB 0.088 63.267 63.200 -0.035 0.000 0.769 172 S HN 0.588 nan 8.310 nan 0.000 0.533 173 S N -0.538 115.117 115.700 -0.075 0.000 2.492 173 S HA 0.429 4.899 4.470 0.000 0.000 0.218 173 S C 1.479 176.010 174.600 -0.115 0.000 1.016 173 S CA 0.618 58.770 58.200 -0.081 0.000 0.916 173 S CB 0.020 63.180 63.200 -0.067 0.000 0.791 173 S HN 1.072 nan 8.310 nan 0.000 0.513 174 G N 0.864 109.577 108.800 -0.144 0.000 2.143 174 G HA2 -0.113 3.847 3.960 0.000 0.000 0.175 174 G HA3 -0.113 3.847 3.960 0.000 0.000 0.175 174 G C -0.299 174.474 174.900 -0.211 0.000 1.004 174 G CA -0.126 44.866 45.100 -0.179 0.000 0.671 174 G HN 0.459 nan 8.290 nan 0.000 0.512 175 L N 0.141 121.227 121.223 -0.228 0.000 2.334 175 L HA 0.667 5.007 4.340 0.000 0.000 0.276 175 L C 0.432 177.079 176.870 -0.372 0.000 1.014 175 L CA -1.437 53.277 54.840 -0.211 0.000 0.815 175 L CB 1.183 43.204 42.059 -0.063 0.000 1.268 175 L HN 0.108 nan 8.230 nan 0.000 0.428 176 Y N 0.322 120.412 120.300 -0.350 0.000 2.326 176 Y HA 0.474 5.024 4.550 0.000 0.000 0.324 176 Y C 0.520 176.297 175.900 -0.205 0.000 1.291 176 Y CA -0.186 57.641 58.100 -0.455 0.000 1.348 176 Y CB 1.578 39.466 38.460 -0.954 0.000 1.294 176 Y HN 0.479 nan 8.280 nan 0.000 0.525 177 S N 1.036 116.869 115.700 0.222 0.000 2.537 177 S HA 0.750 5.220 4.470 0.000 0.000 0.271 177 S C -1.635 173.139 174.600 0.290 0.000 1.148 177 S CA -0.836 57.544 58.200 0.301 0.000 0.868 177 S CB 1.859 65.160 63.200 0.168 0.000 1.115 177 S HN 0.566 nan 8.310 nan 0.000 0.461 178 L N -1.213 120.164 121.223 0.256 0.000 2.816 178 L HA 1.023 5.363 4.340 0.000 0.000 0.262 178 L C -0.915 176.066 176.870 0.184 0.000 1.106 178 L CA -0.648 54.318 54.840 0.210 0.000 0.973 178 L CB 0.934 43.129 42.059 0.226 0.000 1.570 178 L HN 0.569 nan 8.230 nan 0.000 0.379 179 S N -0.979 114.868 115.700 0.245 0.000 2.570 179 S HA 0.761 5.231 4.470 0.000 0.000 0.270 179 S C -1.310 173.536 174.600 0.409 0.000 1.149 179 S CA -0.511 57.860 58.200 0.286 0.000 0.837 179 S CB 1.643 64.982 63.200 0.233 0.000 1.124 179 S HN 0.868 nan 8.310 nan 0.000 0.465 180 S N 1.728 117.648 115.700 0.366 0.000 2.745 180 S HA 0.571 5.041 4.470 0.000 0.000 0.283 180 S C -0.752 174.132 174.600 0.473 0.000 1.170 180 S CA -0.451 57.984 58.200 0.391 0.000 1.119 180 S CB 0.064 63.486 63.200 0.370 0.000 1.035 180 S HN 0.497 nan 8.310 nan 0.000 0.483 181 V N 4.050 124.171 119.914 0.345 0.000 2.743 181 V HA 0.688 4.808 4.120 0.000 0.000 0.301 181 V C 0.130 176.203 176.094 -0.034 0.000 1.057 181 V CA -0.625 61.797 62.300 0.202 0.000 1.006 181 V CB 1.641 33.617 31.823 0.254 0.000 1.024 181 V HN 0.659 nan 8.190 nan 0.000 0.473 182 V N 3.639 123.414 119.914 -0.232 0.000 2.555 182 V HA 0.429 4.550 4.120 0.000 0.000 0.283 182 V C 0.066 175.986 176.094 -0.290 0.000 1.020 182 V CA -0.020 62.045 62.300 -0.391 0.000 0.883 182 V CB 1.834 33.126 31.823 -0.884 0.000 1.030 182 V HN 1.133 nan 8.190 nan 0.000 0.448 183 T N 4.373 118.825 114.554 -0.170 0.000 2.884 183 T HA 0.712 5.062 4.350 0.000 0.000 0.298 183 T C -0.162 174.460 174.700 -0.130 0.000 0.998 183 T CA 0.225 62.245 62.100 -0.133 0.000 1.124 183 T CB 1.285 70.108 68.868 -0.076 0.000 0.931 183 T HN 1.743 nan 8.240 nan 0.000 0.531 184 V N -0.674 119.162 119.914 -0.131 0.000 3.178 184 V HA 0.705 4.826 4.120 0.000 0.000 0.302 184 V C -3.026 173.035 176.094 -0.055 0.000 1.262 184 V CA -2.895 59.358 62.300 -0.079 0.000 1.030 184 V CB 1.679 33.455 31.823 -0.079 0.000 1.074 184 V HN 0.750 nan 8.190 nan 0.000 0.438 185 P HA 0.076 nan 4.420 nan 0.000 0.258 185 P C 0.888 178.183 177.300 -0.008 0.000 1.187 185 P CA 0.625 63.722 63.100 -0.005 0.000 0.767 185 P CB 0.846 32.554 31.700 0.014 0.000 0.770 186 S N 1.352 117.040 115.700 -0.020 0.000 2.653 186 S HA -0.096 4.374 4.470 0.000 0.000 0.233 186 S C 1.445 176.044 174.600 -0.002 0.000 0.970 186 S CA 0.795 58.982 58.200 -0.021 0.000 0.947 186 S CB -0.845 62.340 63.200 -0.024 0.000 0.771 186 S HN 0.552 nan 8.310 nan 0.000 0.538 187 S N 1.268 116.973 115.700 0.008 0.000 2.492 187 S HA 0.067 4.537 4.470 0.000 0.000 0.218 187 S C 1.573 176.189 174.600 0.028 0.000 1.016 187 S CA 0.247 58.456 58.200 0.015 0.000 0.916 187 S CB -0.467 62.740 63.200 0.011 0.000 0.791 187 S HN 0.611 nan 8.310 nan 0.000 0.513 188 S N 0.977 116.703 115.700 0.043 0.000 2.577 188 S HA 0.393 4.863 4.470 0.000 0.000 0.219 188 S C 0.170 174.833 174.600 0.105 0.000 0.962 188 S CA -0.587 57.653 58.200 0.066 0.000 0.921 188 S CB -0.579 62.665 63.200 0.075 0.000 0.789 188 S HN 0.241 nan 8.310 nan 0.000 0.497 189 L N 2.147 123.422 121.223 0.088 0.000 2.439 189 L HA 0.540 4.880 4.340 0.000 0.000 0.269 189 L C 1.582 178.502 176.870 0.085 0.000 1.179 189 L CA 1.601 56.504 54.840 0.105 0.000 0.828 189 L CB -0.350 41.735 42.059 0.042 0.000 1.106 189 L HN 0.452 nan 8.230 nan 0.000 0.467 190 G N 0.777 109.635 108.800 0.098 0.000 2.162 190 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 190 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 190 G C 0.622 175.556 174.900 0.057 0.000 0.976 190 G CA 0.825 45.967 45.100 0.069 0.000 0.655 190 G HN 0.920 nan 8.290 nan 0.000 0.533 191 T N -3.892 110.701 114.554 0.064 0.000 3.130 191 T HA 0.514 4.865 4.350 0.000 0.000 0.288 191 T C 0.274 174.989 174.700 0.024 0.000 0.936 191 T CA 0.587 62.711 62.100 0.039 0.000 0.897 191 T CB 0.630 69.517 68.868 0.032 0.000 1.178 191 T HN 0.513 nan 8.240 nan 0.000 0.543 192 Q N 1.888 121.712 119.800 0.040 0.000 2.315 192 Q HA 0.513 4.853 4.340 0.000 0.000 0.273 192 Q C -1.227 174.731 176.000 -0.070 0.000 1.053 192 Q CA -0.848 54.922 55.803 -0.056 0.000 0.817 192 Q CB 2.385 31.046 28.738 -0.128 0.000 1.326 192 Q HN 0.429 nan 8.270 nan 0.000 0.423 193 T N -1.144 113.329 114.554 -0.135 0.000 2.845 193 T HA 0.524 4.874 4.350 0.000 0.000 0.288 193 T C -0.718 173.875 174.700 -0.178 0.000 0.980 193 T CA -0.340 61.732 62.100 -0.045 0.000 1.071 193 T CB 0.370 69.237 68.868 -0.003 0.000 0.941 193 T HN 0.364 nan 8.240 nan 0.000 0.487 194 Y N 2.234 122.612 120.300 0.131 0.000 2.345 194 Y HA 0.542 5.092 4.550 0.000 0.000 0.331 194 Y C 0.076 176.163 175.900 0.312 0.000 0.959 194 Y CA -1.172 57.072 58.100 0.240 0.000 1.204 194 Y CB 0.988 39.570 38.460 0.203 0.000 1.135 194 Y HN 0.564 nan 8.280 nan 0.000 0.477 195 I N 3.284 124.090 120.570 0.392 0.000 2.406 195 I HA 0.247 4.417 4.170 0.000 0.000 0.290 195 I C -0.542 175.510 176.117 -0.109 0.000 0.999 195 I CA -0.799 60.592 61.300 0.152 0.000 1.124 195 I CB 1.449 39.480 38.000 0.053 0.000 1.289 195 I HN 0.582 nan 8.210 nan 0.000 0.441 196 c N 6.547 124.889 118.600 -0.431 0.000 2.227 196 c HA 0.343 4.913 4.570 0.000 0.000 0.333 196 c C 0.240 174.015 174.090 -0.526 0.000 1.145 196 c CA -0.663 55.090 56.329 -0.960 0.000 1.643 196 c CB -1.651 40.348 42.510 -0.852 0.000 2.185 196 c HN 0.769 nan 8.230 nan 0.000 0.497 197 N N 4.251 122.660 118.700 -0.484 0.000 2.406 197 N HA 0.420 5.161 4.740 0.000 0.000 0.251 197 N C -0.717 174.639 175.510 -0.256 0.000 1.069 197 N CA -0.363 52.522 53.050 -0.276 0.000 0.947 197 N CB 1.222 39.600 38.487 -0.183 0.000 1.111 197 N HN 0.507 nan 8.380 nan 0.000 0.497 198 V N 2.412 122.203 119.914 -0.204 0.000 2.547 198 V HA 0.412 4.532 4.120 0.000 0.000 0.299 198 V C -0.139 175.883 176.094 -0.120 0.000 1.040 198 V CA -0.725 61.471 62.300 -0.174 0.000 0.913 198 V CB 1.678 33.393 31.823 -0.180 0.000 0.992 198 V HN 0.674 nan 8.190 nan 0.000 0.449 199 N N 2.121 120.759 118.700 -0.102 0.000 2.558 199 N HA 0.206 4.946 4.740 0.000 0.000 0.285 199 N C -1.163 174.338 175.510 -0.014 0.000 1.112 199 N CA -0.433 52.583 53.050 -0.058 0.000 0.857 199 N CB 1.065 39.517 38.487 -0.058 0.000 1.376 199 N HN 0.886 nan 8.380 nan 0.000 0.526 200 H N 2.968 121.969 119.070 -0.116 0.000 2.641 200 H HA 0.174 4.730 4.556 0.000 0.000 0.295 200 H C 0.583 175.881 175.328 -0.050 0.000 1.070 200 H CA -0.156 55.832 56.048 -0.100 0.000 1.257 200 H CB 1.210 30.915 29.762 -0.095 0.000 1.393 200 H HN 0.505 nan 8.280 nan 0.000 0.464 201 K N 4.462 124.739 120.400 -0.206 0.000 2.186 201 K HA 0.050 4.370 4.320 0.000 0.000 0.202 201 K C -1.113 175.305 176.600 -0.303 0.000 1.052 201 K CA 0.095 56.260 56.287 -0.204 0.000 0.965 201 K CB -0.191 32.243 32.500 -0.110 0.000 0.746 201 K HN 0.470 nan 8.250 nan 0.000 0.457 202 P HA -0.048 nan 4.420 nan 0.000 0.231 202 P C 0.438 177.534 177.300 -0.340 0.000 1.158 202 P CA 0.996 63.867 63.100 -0.382 0.000 0.763 202 P CB 0.293 31.795 31.700 -0.330 0.000 0.805 203 S N -1.995 113.443 115.700 -0.437 0.000 2.728 203 S HA 0.127 4.597 4.470 0.000 0.000 0.257 203 S C 0.477 175.029 174.600 -0.079 0.000 1.060 203 S CA -0.086 58.028 58.200 -0.144 0.000 1.126 203 S CB -0.853 62.384 63.200 0.062 0.000 1.099 203 S HN -0.002 nan 8.310 nan 0.000 0.617 204 N N 1.032 119.662 118.700 -0.118 0.000 2.741 204 N HA -0.124 4.617 4.740 0.000 0.000 0.251 204 N C -0.802 174.688 175.510 -0.034 0.000 1.112 204 N CA 1.151 54.161 53.050 -0.066 0.000 0.750 204 N CB -1.539 36.920 38.487 -0.047 0.000 1.119 204 N HN 0.288 nan 8.380 nan 0.000 0.561 205 T N 0.699 115.245 114.554 -0.013 0.000 2.882 205 T HA 0.455 4.805 4.350 0.000 0.000 0.287 205 T C 0.220 174.914 174.700 -0.009 0.000 0.992 205 T CA -0.194 61.910 62.100 0.008 0.000 1.076 205 T CB 1.579 70.479 68.868 0.053 0.000 0.961 205 T HN 0.037 nan 8.240 nan 0.000 0.490 206 K N 2.130 122.514 120.400 -0.026 0.000 2.613 206 K HA 0.538 4.859 4.320 0.000 0.000 0.248 206 K C -1.349 175.216 176.600 -0.057 0.000 0.959 206 K CA -0.628 55.631 56.287 -0.045 0.000 0.855 206 K CB 2.000 34.473 32.500 -0.045 0.000 1.143 206 K HN 0.292 nan 8.250 nan 0.000 0.437 207 V N 2.224 122.091 119.914 -0.078 0.000 2.483 207 V HA 0.345 4.465 4.120 0.000 0.000 0.295 207 V C -0.590 175.440 176.094 -0.107 0.000 1.035 207 V CA -0.726 61.520 62.300 -0.091 0.000 0.896 207 V CB 1.743 33.500 31.823 -0.109 0.000 0.986 207 V HN 0.659 nan 8.190 nan 0.000 0.447 208 D N 3.618 123.962 120.400 -0.092 0.000 2.505 208 D HA 0.418 5.058 4.640 0.000 0.000 0.250 208 D C -0.476 175.776 176.300 -0.081 0.000 1.164 208 D CA -0.466 53.476 54.000 -0.096 0.000 0.870 208 D CB 1.744 42.502 40.800 -0.070 0.000 1.160 208 D HN 0.261 nan 8.370 nan 0.000 0.549 209 K N 1.818 122.159 120.400 -0.098 0.000 2.358 209 K HA 0.362 4.683 4.320 0.000 0.000 0.260 209 K C -0.109 176.485 176.600 -0.010 0.000 0.956 209 K CA -0.650 55.604 56.287 -0.055 0.000 0.834 209 K CB 2.749 35.212 32.500 -0.062 0.000 1.102 209 K HN 0.289 nan 8.250 nan 0.000 0.431 210 R N 2.251 122.771 120.500 0.034 0.000 2.308 210 R HA 0.322 4.662 4.340 0.000 0.000 0.305 210 R C -0.700 175.675 176.300 0.124 0.000 1.053 210 R CA -0.440 55.716 56.100 0.093 0.000 0.957 210 R CB 0.808 31.155 30.300 0.079 0.000 1.022 210 R HN 0.212 nan 8.270 nan 0.000 0.461 211 V N 4.934 124.968 119.914 0.199 0.000 2.459 211 V HA 0.328 4.448 4.120 0.000 0.000 0.295 211 V C -0.370 175.821 176.094 0.161 0.000 1.029 211 V CA -0.523 61.887 62.300 0.184 0.000 0.874 211 V CB 1.439 33.406 31.823 0.240 0.000 0.985 211 V HN 0.925 nan 8.190 nan 0.000 0.438 212 E N 4.719 124.985 120.200 0.109 0.000 2.393 212 E HA 0.677 5.027 4.350 0.000 0.000 0.273 212 E C -3.085 173.548 176.600 0.056 0.000 0.918 212 E CA -2.389 54.063 56.400 0.087 0.000 0.773 212 E CB 2.002 31.752 29.700 0.083 0.000 1.275 212 E HN 0.357 nan 8.360 nan 0.000 0.451 213 P HA 0.077 nan 4.420 nan 0.000 0.268 213 P C -0.910 176.406 177.300 0.028 0.000 1.208 213 P CA -0.107 63.007 63.100 0.024 0.000 0.777 213 P CB 0.511 32.222 31.700 0.019 0.000 0.875 214 K N 0.000 120.413 120.400 0.021 0.000 2.780 214 K HA 0.000 4.320 4.320 0.000 0.000 0.191 214 K CA 0.000 56.300 56.287 0.022 0.000 0.838 214 K CB 0.000 32.513 32.500 0.022 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543