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 3cfj_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.039 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 2 V N 2.880 122.727 119.914 -0.111 0.000 2.485 2 V HA 0.130 4.250 4.120 -0.000 0.000 0.287 2 V C 0.118 176.168 176.094 -0.074 0.000 1.022 2 V CA 0.971 63.166 62.300 -0.175 0.000 1.067 2 V CB 0.724 32.120 31.823 -0.711 0.000 0.967 2 V HN 0.082 nan 8.190 nan 0.000 0.479 3 K N 5.514 125.925 120.400 0.018 0.000 2.427 3 K HA 0.694 5.013 4.320 -0.000 0.000 0.252 3 K C -1.346 175.286 176.600 0.053 0.000 0.931 3 K CA -0.717 55.585 56.287 0.025 0.000 0.793 3 K CB 2.219 34.719 32.500 0.000 0.000 1.211 3 K HN 0.502 nan 8.250 nan 0.000 0.426 4 L N 5.223 126.475 121.223 0.048 0.000 2.442 4 L HA 0.424 4.763 4.340 -0.000 0.000 0.261 4 L C -0.948 175.935 176.870 0.022 0.000 1.000 4 L CA -0.640 54.218 54.840 0.030 0.000 0.882 4 L CB 0.920 43.003 42.059 0.039 0.000 1.207 4 L HN 0.398 nan 8.230 nan 0.000 0.443 5 L N 2.733 123.952 121.223 -0.007 0.000 2.265 5 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 5 L C 0.005 176.883 176.870 0.013 0.000 1.033 5 L CA -0.539 54.306 54.840 0.008 0.000 0.814 5 L CB 1.563 43.618 42.059 -0.007 0.000 1.203 5 L HN 0.529 nan 8.230 nan 0.000 0.423 6 E N 1.896 122.128 120.200 0.054 0.000 2.283 6 E HA 0.607 4.957 4.350 -0.000 0.000 0.267 6 E C -0.490 176.151 176.600 0.069 0.000 1.045 6 E CA -0.223 56.235 56.400 0.098 0.000 0.884 6 E CB 1.753 31.555 29.700 0.171 0.000 1.106 6 E HN 0.662 nan 8.360 nan 0.000 0.408 7 S N -0.732 115.013 115.700 0.074 0.000 2.643 7 S HA 0.720 5.190 4.470 -0.000 0.000 0.270 7 S C 0.501 175.110 174.600 0.016 0.000 1.166 7 S CA -0.524 57.696 58.200 0.033 0.000 0.815 7 S CB 1.440 64.652 63.200 0.019 0.000 1.139 7 S HN 0.927 nan 8.310 nan 0.000 0.472 8 G N -0.748 108.042 108.800 -0.015 0.000 2.195 8 G HA2 0.066 4.026 3.960 -0.000 0.000 0.224 8 G HA3 0.066 4.026 3.960 -0.000 0.000 0.224 8 G C 0.633 175.485 174.900 -0.081 0.000 0.990 8 G CA 0.230 45.303 45.100 -0.046 0.000 0.639 8 G HN 1.458 nan 8.290 nan 0.000 0.514 9 G N -0.637 108.120 108.800 -0.071 0.000 2.553 9 G HA2 0.796 4.756 3.960 -0.000 0.000 0.278 9 G HA3 0.796 4.756 3.960 -0.000 0.000 0.278 9 G C 0.859 175.715 174.900 -0.074 0.000 1.349 9 G CA 1.165 46.215 45.100 -0.084 0.000 1.037 9 G HN 1.942 nan 8.290 nan 0.000 0.508 10 G N -2.047 106.709 108.800 -0.073 0.000 2.306 10 G HA2 0.051 4.011 3.960 -0.000 0.000 0.262 10 G HA3 0.051 4.011 3.960 -0.000 0.000 0.262 10 G C -0.862 174.001 174.900 -0.061 0.000 1.263 10 G CA -0.446 44.609 45.100 -0.076 0.000 1.088 10 G HN 0.881 nan 8.290 nan 0.000 0.489 11 L N 1.183 122.377 121.223 -0.048 0.000 2.331 11 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 11 L C 0.711 177.581 176.870 -0.001 0.000 1.106 11 L CA -0.030 54.801 54.840 -0.015 0.000 0.824 11 L CB 0.858 42.928 42.059 0.017 0.000 1.142 11 L HN 1.265 nan 8.230 nan 0.000 0.443 12 A N 5.117 127.945 122.820 0.013 0.000 2.386 12 A HA 0.516 4.836 4.320 -0.000 0.000 0.311 12 A C -0.891 176.716 177.584 0.038 0.000 1.068 12 A CA -0.654 51.391 52.037 0.012 0.000 0.743 12 A CB 1.574 20.569 19.000 -0.010 0.000 1.258 12 A HN 0.702 nan 8.150 nan 0.000 0.429 13 Q N 1.375 121.195 119.800 0.033 0.000 2.293 13 Q HA 0.281 4.620 4.340 -0.000 0.000 0.251 13 Q C -2.266 173.756 176.000 0.037 0.000 0.930 13 Q CA -1.546 54.282 55.803 0.042 0.000 0.893 13 Q CB 0.628 29.385 28.738 0.032 0.000 1.215 13 Q HN 0.414 nan 8.270 nan 0.000 0.425 14 P HA -0.077 nan 4.420 nan 0.000 0.264 14 P C 0.579 177.893 177.300 0.024 0.000 1.183 14 P CA 1.003 64.126 63.100 0.038 0.000 0.763 14 P CB 0.367 32.091 31.700 0.040 0.000 0.807 15 G N 1.477 110.289 108.800 0.019 0.000 2.234 15 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 15 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 15 G C 0.687 175.590 174.900 0.004 0.000 0.987 15 G CA 0.027 45.132 45.100 0.009 0.000 0.625 15 G HN 0.899 nan 8.290 nan 0.000 0.532 16 G N -0.133 108.671 108.800 0.007 0.000 2.588 16 G HA2 0.670 4.630 3.960 -0.000 0.000 0.278 16 G HA3 0.670 4.630 3.960 -0.000 0.000 0.278 16 G C 0.362 175.259 174.900 -0.005 0.000 1.307 16 G CA 0.971 46.071 45.100 -0.001 0.000 1.016 16 G HN 1.648 nan 8.290 nan 0.000 0.503 17 S N -1.732 113.958 115.700 -0.016 0.000 2.634 17 S HA 0.794 5.263 4.470 -0.000 0.000 0.296 17 S C -1.172 173.398 174.600 -0.050 0.000 1.104 17 S CA -0.797 57.388 58.200 -0.026 0.000 0.920 17 S CB 2.128 65.313 63.200 -0.025 0.000 1.111 17 S HN 0.803 nan 8.310 nan 0.000 0.493 18 L N 0.389 121.564 121.223 -0.079 0.000 2.505 18 L HA 0.600 4.939 4.340 -0.000 0.000 0.259 18 L C -1.386 175.389 176.870 -0.157 0.000 0.952 18 L CA -0.351 54.419 54.840 -0.116 0.000 0.840 18 L CB 2.235 44.208 42.059 -0.145 0.000 1.358 18 L HN 0.919 nan 8.230 nan 0.000 0.409 19 K N 4.466 124.784 120.400 -0.138 0.000 2.367 19 K HA 0.603 4.923 4.320 -0.000 0.000 0.263 19 K C -1.421 175.096 176.600 -0.138 0.000 1.000 19 K CA -0.511 55.695 56.287 -0.135 0.000 0.891 19 K CB 0.779 33.231 32.500 -0.081 0.000 1.117 19 K HN 0.627 nan 8.250 nan 0.000 0.443 20 L N 2.532 123.612 121.223 -0.240 0.000 2.357 20 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 20 L C 0.294 177.172 176.870 0.013 0.000 1.080 20 L CA -0.489 54.227 54.840 -0.207 0.000 0.803 20 L CB 1.641 43.400 42.059 -0.501 0.000 1.174 20 L HN 0.705 nan 8.230 nan 0.000 0.443 21 S N 1.057 116.848 115.700 0.153 0.000 2.595 21 S HA 0.643 5.113 4.470 -0.000 0.000 0.281 21 S C -1.154 173.554 174.600 0.181 0.000 1.117 21 S CA -0.789 57.539 58.200 0.214 0.000 0.873 21 S CB 2.071 65.412 63.200 0.235 0.000 1.108 21 S HN 0.764 nan 8.310 nan 0.000 0.477 22 c N 2.300 120.896 118.600 -0.007 0.000 2.607 22 c HA 0.838 5.408 4.570 -0.000 0.000 0.350 22 c C -0.127 173.824 174.090 -0.233 0.000 1.101 22 c CA 0.191 56.472 56.329 -0.079 0.000 1.282 22 c CB 0.013 42.428 42.510 -0.159 0.000 1.825 22 c HN 1.333 nan 8.230 nan 0.000 0.460 23 A N 4.423 127.133 122.820 -0.185 0.000 2.292 23 A HA 0.892 5.212 4.320 -0.000 0.000 0.319 23 A C 0.044 177.487 177.584 -0.235 0.000 1.206 23 A CA 0.144 52.031 52.037 -0.250 0.000 0.835 23 A CB 0.920 19.817 19.000 -0.172 0.000 1.164 23 A HN 1.943 nan 8.150 nan 0.000 0.505 24 A N 1.877 124.478 122.820 -0.365 0.000 2.340 24 A HA 0.906 5.226 4.320 -0.000 0.000 0.331 24 A C 0.132 177.513 177.584 -0.338 0.000 1.140 24 A CA 0.116 51.981 52.037 -0.287 0.000 0.801 24 A CB 1.043 19.857 19.000 -0.309 0.000 1.234 24 A HN 2.182 nan 8.150 nan 0.000 0.469 25 S N -0.499 115.063 115.700 -0.229 0.000 2.596 25 S HA 0.722 5.192 4.470 -0.000 0.000 0.270 25 S C 0.393 174.931 174.600 -0.103 0.000 1.155 25 S CA 0.203 58.269 58.200 -0.223 0.000 0.827 25 S CB 1.032 64.152 63.200 -0.134 0.000 1.130 25 S HN 2.658 nan 8.310 nan 0.000 0.467 26 G N 0.042 108.788 108.800 -0.089 0.000 2.176 26 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.253 26 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.253 26 G C -0.206 174.764 174.900 0.117 0.000 0.979 26 G CA 0.616 45.724 45.100 0.014 0.000 0.641 26 G HN 1.985 nan 8.290 nan 0.000 0.530 27 F N -1.952 117.947 119.950 -0.085 0.000 2.711 27 F HA 0.736 5.263 4.527 -0.000 0.000 0.313 27 F C -0.728 175.103 175.800 0.051 0.000 1.141 27 F CA -1.908 56.059 58.000 -0.054 0.000 0.941 27 F CB 0.741 39.616 39.000 -0.209 0.000 1.349 27 F HN -0.124 nan 8.300 nan 0.000 0.464 28 D N 1.931 122.481 120.400 0.250 0.000 2.545 28 D HA 0.035 4.674 4.640 -0.000 0.000 0.227 28 D C 1.022 177.474 176.300 0.252 0.000 1.150 28 D CA 0.068 54.181 54.000 0.189 0.000 1.046 28 D CB -0.400 40.544 40.800 0.239 0.000 1.098 28 D HN 0.580 nan 8.370 nan 0.000 0.502 29 F N 3.059 122.854 119.950 -0.259 0.000 2.147 29 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 29 F C 1.989 177.827 175.800 0.063 0.000 1.084 29 F CA 1.544 59.436 58.000 -0.181 0.000 1.268 29 F CB 0.178 38.928 39.000 -0.416 0.000 1.009 29 F HN 0.217 nan 8.300 nan 0.000 0.486 30 R N -0.032 120.477 120.500 0.015 0.000 2.139 30 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 30 R C 2.070 178.277 176.300 -0.155 0.000 1.145 30 R CA 1.792 57.843 56.100 -0.081 0.000 0.976 30 R CB -0.421 29.877 30.300 -0.003 0.000 0.866 30 R HN 0.385 nan 8.270 nan 0.000 0.449 31 R N -1.194 119.269 120.500 -0.061 0.000 2.300 31 R HA 0.086 4.425 4.340 -0.000 0.000 0.199 31 R C -0.208 175.928 176.300 -0.275 0.000 0.920 31 R CA 0.200 56.201 56.100 -0.164 0.000 1.046 31 R CB 0.394 30.587 30.300 -0.178 0.000 0.984 31 R HN 0.096 nan 8.270 nan 0.000 0.493 32 Y N -0.825 119.387 120.300 -0.146 0.000 2.360 32 Y HA 0.203 4.753 4.550 -0.000 0.000 0.337 32 Y C -0.120 175.677 175.900 -0.172 0.000 1.039 32 Y CA -1.479 56.585 58.100 -0.059 0.000 1.109 32 Y CB 0.723 39.226 38.460 0.071 0.000 1.201 32 Y HN -0.089 nan 8.280 nan 0.000 0.458 33 W N 4.148 125.389 121.300 -0.098 0.000 2.193 33 W HA 0.311 4.971 4.660 -0.000 0.000 0.338 33 W C -0.308 176.174 176.519 -0.062 0.000 1.310 33 W CA -0.105 57.156 57.345 -0.139 0.000 1.243 33 W CB 0.251 29.599 29.460 -0.187 0.000 1.165 33 W HN 0.152 nan 8.180 nan 0.000 0.566 34 M N 1.944 121.615 119.600 0.118 0.000 2.591 34 M HA 0.448 4.928 4.480 -0.000 0.000 0.306 34 M C -0.520 175.775 176.300 -0.008 0.000 1.190 34 M CA -0.721 54.589 55.300 0.015 0.000 0.889 34 M CB 2.033 34.614 32.600 -0.032 0.000 1.728 34 M HN 0.272 nan 8.290 nan 0.000 0.458 35 T N 0.759 115.225 114.554 -0.147 0.000 2.893 35 T HA 0.566 4.915 4.350 -0.000 0.000 0.293 35 T C -1.537 172.959 174.700 -0.340 0.000 1.027 35 T CA -0.443 61.570 62.100 -0.146 0.000 0.988 35 T CB 1.246 70.091 68.868 -0.037 0.000 1.043 35 T HN 0.529 nan 8.240 nan 0.000 0.461 36 W N 1.766 122.967 121.300 -0.165 0.000 2.478 36 W HA 0.676 5.336 4.660 -0.000 0.000 0.318 36 W C -0.665 175.778 176.519 -0.127 0.000 1.062 36 W CA -0.556 56.718 57.345 -0.117 0.000 1.210 36 W CB 1.273 30.678 29.460 -0.091 0.000 1.325 36 W HN 0.332 nan 8.180 nan 0.000 0.496 37 V N 4.061 124.126 119.914 0.252 0.000 2.823 37 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 37 V C -0.231 176.061 176.094 0.329 0.000 1.072 37 V CA -1.326 61.141 62.300 0.279 0.000 0.937 37 V CB 2.020 34.027 31.823 0.307 0.000 1.013 37 V HN 0.597 nan 8.190 nan 0.000 0.430 38 R N 2.732 123.342 120.500 0.183 0.000 2.837 38 R HA 0.822 5.162 4.340 -0.000 0.000 0.271 38 R C -1.222 175.118 176.300 0.067 0.000 0.993 38 R CA -0.890 55.149 56.100 -0.103 0.000 0.931 38 R CB 2.296 32.202 30.300 -0.657 0.000 1.206 38 R HN 0.654 nan 8.270 nan 0.000 0.474 39 Q N 1.970 121.763 119.800 -0.012 0.000 2.295 39 Q HA 0.473 4.812 4.340 -0.000 0.000 0.259 39 Q C -1.481 174.522 176.000 0.004 0.000 0.966 39 Q CA -0.573 55.288 55.803 0.097 0.000 0.763 39 Q CB 2.190 31.108 28.738 0.300 0.000 1.283 39 Q HN 0.861 nan 8.270 nan 0.000 0.445 40 A N 4.671 127.501 122.820 0.017 0.000 2.386 40 A HA 0.552 4.872 4.320 -0.000 0.000 0.248 40 A C -2.326 175.288 177.584 0.050 0.000 1.082 40 A CA -1.127 50.927 52.037 0.028 0.000 0.789 40 A CB -0.119 18.910 19.000 0.049 0.000 1.025 40 A HN 0.593 nan 8.150 nan 0.000 0.490 41 P HA 0.234 nan 4.420 nan 0.000 0.263 41 P C 0.975 178.317 177.300 0.070 0.000 1.195 41 P CA 1.814 64.951 63.100 0.062 0.000 0.762 41 P CB 0.519 32.261 31.700 0.070 0.000 0.799 42 G N 1.783 110.623 108.800 0.067 0.000 2.189 42 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 42 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 42 G C 0.311 175.245 174.900 0.057 0.000 0.975 42 G CA 0.298 45.436 45.100 0.063 0.000 0.644 42 G HN 0.540 nan 8.290 nan 0.000 0.537 43 K N -0.414 120.023 120.400 0.061 0.000 2.354 43 K HA 0.630 4.950 4.320 -0.000 0.000 0.238 43 K C 1.127 177.765 176.600 0.064 0.000 1.068 43 K CA -0.386 55.937 56.287 0.060 0.000 0.925 43 K CB 1.152 33.690 32.500 0.064 0.000 1.286 43 K HN 0.188 nan 8.250 nan 0.000 0.500 44 G N 0.249 109.088 108.800 0.066 0.000 2.525 44 G HA2 0.391 4.351 3.960 -0.000 0.000 0.287 44 G HA3 0.391 4.351 3.960 -0.000 0.000 0.287 44 G C -0.399 174.561 174.900 0.100 0.000 1.350 44 G CA -0.707 44.434 45.100 0.069 0.000 1.039 44 G HN 0.314 nan 8.290 nan 0.000 0.513 45 L N -0.491 120.800 121.223 0.113 0.000 2.399 45 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 45 L C 0.253 177.238 176.870 0.192 0.000 1.114 45 L CA -0.270 54.675 54.840 0.176 0.000 0.804 45 L CB 1.349 43.528 42.059 0.200 0.000 1.146 45 L HN 0.503 nan 8.230 nan 0.000 0.451 46 E N 1.118 121.459 120.200 0.234 0.000 2.287 46 E HA 0.120 4.470 4.350 -0.000 0.000 0.274 46 E C -1.820 174.977 176.600 0.327 0.000 0.896 46 E CA -0.698 55.853 56.400 0.252 0.000 0.788 46 E CB 1.423 31.238 29.700 0.192 0.000 1.244 46 E HN 0.480 nan 8.360 nan 0.000 0.408 47 W N 6.660 128.057 121.300 0.162 0.000 2.303 47 W HA 0.229 4.889 4.660 -0.000 0.000 0.318 47 W C 0.008 176.654 176.519 0.211 0.000 1.362 47 W CA 0.033 57.480 57.345 0.169 0.000 1.234 47 W CB 0.473 30.012 29.460 0.132 0.000 1.248 47 W HN 0.662 nan 8.180 nan 0.000 0.546 48 I N 4.454 124.904 120.570 -0.200 0.000 2.512 48 I HA 0.341 4.511 4.170 -0.000 0.000 0.247 48 I C 1.478 177.196 176.117 -0.665 0.000 1.094 48 I CA 1.001 62.206 61.300 -0.157 0.000 1.427 48 I CB -0.476 37.543 38.000 0.032 0.000 1.149 48 I HN 0.556 nan 8.210 nan 0.000 0.438 49 G N -0.120 107.959 108.800 -1.203 0.000 2.342 49 G HA2 0.402 4.361 3.960 -0.000 0.000 0.297 49 G HA3 0.402 4.361 3.960 -0.000 0.000 0.297 49 G C -1.749 172.768 174.900 -0.639 0.000 1.313 49 G CA -0.620 43.696 45.100 -1.306 0.000 0.830 49 G HN 0.038 nan 8.290 nan 0.000 0.506 50 E N -0.964 119.113 120.200 -0.205 0.000 2.336 50 E HA 0.741 5.091 4.350 -0.000 0.000 0.267 50 E C -0.591 176.056 176.600 0.079 0.000 0.906 50 E CA -0.702 55.781 56.400 0.139 0.000 0.781 50 E CB 3.107 33.076 29.700 0.448 0.000 1.261 50 E HN 0.479 nan 8.360 nan 0.000 0.436 51 I N 0.789 121.433 120.570 0.124 0.000 3.631 51 I HA 0.336 4.506 4.170 -0.000 0.000 0.294 51 I C -2.174 173.828 176.117 -0.191 0.000 1.154 51 I CA -2.424 58.872 61.300 -0.007 0.000 1.092 51 I CB 2.321 40.312 38.000 -0.015 0.000 1.367 51 I HN 0.294 nan 8.210 nan 0.000 0.470 52 P HA -0.000 nan 4.420 nan 0.000 0.217 52 P C -0.211 176.892 177.300 -0.329 0.000 1.154 52 P CA 1.055 63.858 63.100 -0.495 0.000 0.841 52 P CB 0.010 31.437 31.700 -0.454 0.000 0.790 53 D N -2.464 117.744 120.400 -0.319 0.000 2.368 53 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 53 D C 0.176 176.386 176.300 -0.149 0.000 1.112 53 D CA -0.117 53.768 54.000 -0.192 0.000 0.834 53 D CB -0.666 40.038 40.800 -0.160 0.000 0.953 53 D HN -0.165 nan 8.370 nan 0.000 0.505 54 S N -0.730 114.861 115.700 -0.181 0.000 3.261 54 S HA -0.227 4.243 4.470 -0.000 0.000 0.287 54 S C 1.299 175.851 174.600 -0.080 0.000 1.281 54 S CA 0.722 58.859 58.200 -0.105 0.000 1.053 54 S CB -1.070 62.111 63.200 -0.032 0.000 1.251 54 S HN 0.375 nan 8.310 nan 0.000 0.659 55 R N 0.716 121.148 120.500 -0.114 0.000 2.200 55 R HA 0.145 4.485 4.340 -0.000 0.000 0.208 55 R C 0.342 176.619 176.300 -0.038 0.000 1.033 55 R CA 0.690 56.752 56.100 -0.062 0.000 1.000 55 R CB -0.221 30.041 30.300 -0.064 0.000 0.906 55 R HN 0.479 nan 8.270 nan 0.000 0.462 56 T N 1.952 116.453 114.554 -0.087 0.000 2.833 56 T HA 0.554 4.904 4.350 -0.000 0.000 0.297 56 T C -0.134 174.569 174.700 0.005 0.000 1.015 56 T CA -0.356 61.745 62.100 0.002 0.000 0.963 56 T CB 1.230 70.146 68.868 0.080 0.000 0.955 56 T HN -0.063 nan 8.240 nan 0.000 0.449 57 I N 3.827 124.417 120.570 0.033 0.000 2.439 57 I HA 0.418 4.588 4.170 -0.000 0.000 0.285 57 I C -0.373 175.672 176.117 -0.119 0.000 1.021 57 I CA -0.961 60.292 61.300 -0.077 0.000 1.091 57 I CB 1.518 39.455 38.000 -0.104 0.000 1.242 57 I HN 0.393 nan 8.210 nan 0.000 0.439 58 N N 5.720 124.351 118.700 -0.116 0.000 2.399 58 N HA 0.516 5.256 4.740 -0.000 0.000 0.295 58 N C -1.354 174.038 175.510 -0.195 0.000 1.048 58 N CA -0.479 52.602 53.050 0.052 0.000 0.886 58 N CB 2.134 40.843 38.487 0.371 0.000 1.185 58 N HN 0.380 nan 8.380 nan 0.000 0.487 59 Y N 0.008 120.442 120.300 0.224 0.000 2.536 59 Y HA 0.356 4.906 4.550 -0.000 0.000 0.347 59 Y C 0.724 176.795 175.900 0.285 0.000 1.000 59 Y CA -0.911 57.246 58.100 0.095 0.000 1.051 59 Y CB 1.527 40.044 38.460 0.094 0.000 1.259 59 Y HN 0.300 nan 8.280 nan 0.000 0.468 60 M N 4.813 124.654 119.600 0.402 0.000 2.284 60 M HA 0.053 4.533 4.480 -0.000 0.000 0.351 60 M C -1.687 174.798 176.300 0.308 0.000 1.443 60 M CA -1.020 54.557 55.300 0.463 0.000 1.031 60 M CB 0.846 33.675 32.600 0.382 0.000 1.893 60 M HN 0.414 nan 8.290 nan 0.000 0.456 61 P HA -0.130 nan 4.420 nan 0.000 0.219 61 P C 1.297 178.662 177.300 0.107 0.000 1.146 61 P CA 1.030 64.237 63.100 0.178 0.000 0.808 61 P CB 0.147 31.933 31.700 0.145 0.000 0.779 62 S N -0.849 114.910 115.700 0.099 0.000 2.368 62 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 62 S C 1.462 176.046 174.600 -0.026 0.000 1.029 62 S CA 0.963 59.187 58.200 0.040 0.000 0.988 62 S CB -0.812 62.421 63.200 0.055 0.000 0.838 62 S HN 0.042 nan 8.310 nan 0.000 0.462 63 L N 1.075 122.286 121.223 -0.020 0.000 2.653 63 L HA 0.297 4.637 4.340 -0.000 0.000 0.231 63 L C 2.006 178.748 176.870 -0.214 0.000 1.153 63 L CA -0.032 54.700 54.840 -0.180 0.000 0.933 63 L CB -0.159 41.816 42.059 -0.140 0.000 1.175 63 L HN 0.253 nan 8.230 nan 0.000 0.473 64 K N 1.205 121.525 120.400 -0.133 0.000 2.089 64 K HA -0.226 4.093 4.320 -0.000 0.000 0.210 64 K C 0.163 176.543 176.600 -0.366 0.000 1.048 64 K CA 2.080 58.223 56.287 -0.240 0.000 0.926 64 K CB 0.085 32.546 32.500 -0.065 0.000 0.714 64 K HN 0.339 nan 8.250 nan 0.000 0.448 65 D N -1.099 119.153 120.400 -0.246 0.000 2.643 65 D HA 0.101 4.741 4.640 -0.000 0.000 0.244 65 D C 0.489 176.665 176.300 -0.207 0.000 1.257 65 D CA -0.040 53.837 54.000 -0.205 0.000 0.831 65 D CB 0.840 41.563 40.800 -0.128 0.000 1.043 65 D HN 0.101 nan 8.370 nan 0.000 0.488 66 K N -0.366 119.861 120.400 -0.289 0.000 2.603 66 K HA 0.154 4.474 4.320 -0.000 0.000 0.205 66 K C -0.539 175.927 176.600 -0.222 0.000 1.500 66 K CA 0.032 56.121 56.287 -0.329 0.000 1.059 66 K CB 0.787 32.957 32.500 -0.550 0.000 1.416 66 K HN -0.096 nan 8.250 nan 0.000 0.562 67 F N 1.398 121.245 119.950 -0.172 0.000 2.480 67 F HA 0.504 5.030 4.527 -0.000 0.000 0.329 67 F C -0.148 175.539 175.800 -0.188 0.000 1.091 67 F CA -1.363 56.550 58.000 -0.146 0.000 0.972 67 F CB 1.250 40.213 39.000 -0.062 0.000 1.150 67 F HN -0.168 nan 8.300 nan 0.000 0.467 68 I N 4.278 124.932 120.570 0.140 0.000 2.447 68 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 68 I C -0.720 175.521 176.117 0.207 0.000 1.023 68 I CA -0.357 61.034 61.300 0.151 0.000 1.083 68 I CB 1.816 39.856 38.000 0.068 0.000 1.245 68 I HN 0.359 nan 8.210 nan 0.000 0.434 69 I N 5.716 126.508 120.570 0.370 0.000 2.359 69 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 69 I C 0.097 176.363 176.117 0.249 0.000 0.987 69 I CA 0.046 61.514 61.300 0.280 0.000 1.225 69 I CB 1.567 39.716 38.000 0.248 0.000 1.366 69 I HN 0.660 nan 8.210 nan 0.000 0.466 70 S N 6.053 121.925 115.700 0.287 0.000 2.685 70 S HA 0.854 5.324 4.470 -0.000 0.000 0.282 70 S C -0.805 174.028 174.600 0.387 0.000 1.159 70 S CA -1.100 57.264 58.200 0.273 0.000 0.833 70 S CB 2.588 65.914 63.200 0.210 0.000 1.151 70 S HN 0.787 nan 8.310 nan 0.000 0.485 71 R N -0.385 120.325 120.500 0.351 0.000 2.710 71 R HA 0.704 5.044 4.340 -0.000 0.000 0.270 71 R C -2.450 174.062 176.300 0.352 0.000 1.021 71 R CA -0.697 55.621 56.100 0.363 0.000 0.889 71 R CB 1.457 31.924 30.300 0.278 0.000 1.243 71 R HN 0.590 nan 8.270 nan 0.000 0.464 72 D N 0.824 121.433 120.400 0.349 0.000 2.358 72 D HA 0.234 4.873 4.640 -0.000 0.000 0.253 72 D C -0.434 175.991 176.300 0.208 0.000 1.288 72 D CA -0.523 53.632 54.000 0.259 0.000 0.950 72 D CB 1.302 42.288 40.800 0.309 0.000 1.197 72 D HN 0.553 nan 8.370 nan 0.000 0.550 73 N N 1.927 120.767 118.700 0.234 0.000 2.223 73 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 73 N C 1.663 177.251 175.510 0.129 0.000 1.016 73 N CA 1.184 54.400 53.050 0.276 0.000 0.863 73 N CB 0.023 38.607 38.487 0.163 0.000 0.983 73 N HN 0.542 nan 8.380 nan 0.000 0.429 74 A N 0.636 123.498 122.820 0.069 0.000 2.019 74 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 74 A C 1.666 179.241 177.584 -0.016 0.000 1.164 74 A CA 1.224 53.275 52.037 0.023 0.000 0.644 74 A CB -0.046 18.967 19.000 0.022 0.000 0.805 74 A HN 0.205 nan 8.150 nan 0.000 0.449 75 K N -0.562 119.818 120.400 -0.034 0.000 2.399 75 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 75 K C -0.431 176.017 176.600 -0.253 0.000 1.023 75 K CA -0.223 56.008 56.287 -0.093 0.000 1.127 75 K CB 0.287 32.772 32.500 -0.026 0.000 0.856 75 K HN 0.331 nan 8.250 nan 0.000 0.514 76 N N 2.126 120.614 118.700 -0.355 0.000 2.708 76 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 76 N C -0.897 173.841 175.510 -1.287 0.000 1.017 76 N CA 1.406 53.916 53.050 -0.901 0.000 0.742 76 N CB -1.215 36.907 38.487 -0.608 0.000 0.943 76 N HN 0.437 nan 8.380 nan 0.000 0.539 77 S N -1.417 113.706 115.700 -0.962 0.000 2.570 77 S HA 0.799 5.269 4.470 -0.000 0.000 0.286 77 S C -0.540 173.704 174.600 -0.593 0.000 1.099 77 S CA -1.078 56.676 58.200 -0.744 0.000 0.913 77 S CB 3.096 65.981 63.200 -0.526 0.000 1.085 77 S HN 0.218 nan 8.310 nan 0.000 0.480 78 L N 1.413 122.292 121.223 -0.574 0.000 2.370 78 L HA 0.807 5.147 4.340 -0.000 0.000 0.266 78 L C -2.124 174.568 176.870 -0.296 0.000 1.002 78 L CA -0.508 54.185 54.840 -0.246 0.000 0.818 78 L CB 1.497 43.534 42.059 -0.036 0.000 1.325 78 L HN 0.849 nan 8.230 nan 0.000 0.418 79 Y N 4.219 124.772 120.300 0.423 0.000 2.512 79 Y HA 0.744 5.294 4.550 -0.000 0.000 0.348 79 Y C -1.049 174.945 175.900 0.157 0.000 0.990 79 Y CA -0.898 57.379 58.100 0.295 0.000 1.033 79 Y CB 2.081 40.612 38.460 0.118 0.000 1.259 79 Y HN 0.539 nan 8.280 nan 0.000 0.461 80 L N 2.873 124.007 121.223 -0.149 0.000 2.441 80 L HA 0.544 4.884 4.340 -0.000 0.000 0.270 80 L C -1.040 175.586 176.870 -0.407 0.000 0.973 80 L CA -0.589 53.892 54.840 -0.598 0.000 0.842 80 L CB 1.684 42.727 42.059 -1.694 0.000 1.239 80 L HN 0.728 nan 8.230 nan 0.000 0.406 81 Q N 4.198 123.865 119.800 -0.222 0.000 2.226 81 Q HA 0.903 5.243 4.340 -0.000 0.000 0.256 81 Q C -1.872 174.073 176.000 -0.091 0.000 0.962 81 Q CA -0.243 55.475 55.803 -0.142 0.000 0.887 81 Q CB 1.605 30.311 28.738 -0.055 0.000 1.282 81 Q HN 0.720 nan 8.270 nan 0.000 0.449 82 L N 2.343 123.581 121.223 0.025 0.000 2.666 82 L HA 0.528 4.868 4.340 -0.000 0.000 0.259 82 L C -0.806 176.092 176.870 0.047 0.000 0.919 82 L CA -0.514 54.357 54.840 0.052 0.000 0.927 82 L CB 2.213 44.301 42.059 0.049 0.000 1.423 82 L HN 0.664 nan 8.230 nan 0.000 0.426 83 R N -0.248 120.289 120.500 0.063 0.000 2.930 83 R HA 0.449 4.789 4.340 -0.000 0.000 0.257 83 R C 0.926 177.276 176.300 0.084 0.000 1.107 83 R CA -0.168 55.968 56.100 0.061 0.000 0.999 83 R CB 1.883 32.209 30.300 0.045 0.000 1.209 83 R HN 0.719 nan 8.270 nan 0.000 0.486 84 S N -0.232 115.517 115.700 0.082 0.000 2.442 84 S HA -0.127 4.342 4.470 -0.000 0.000 0.236 84 S C 1.172 175.834 174.600 0.104 0.000 1.007 84 S CA 1.140 59.399 58.200 0.098 0.000 0.965 84 S CB -0.101 63.156 63.200 0.095 0.000 0.773 84 S HN 0.541 nan 8.310 nan 0.000 0.504 85 E N 1.775 122.031 120.200 0.094 0.000 2.265 85 E HA -0.072 4.277 4.350 -0.000 0.000 0.196 85 E C 1.151 177.833 176.600 0.136 0.000 0.996 85 E CA 1.224 57.685 56.400 0.100 0.000 0.832 85 E CB -0.200 29.550 29.700 0.083 0.000 0.756 85 E HN 0.644 nan 8.360 nan 0.000 0.491 86 D N -0.175 120.325 120.400 0.167 0.000 2.340 86 D HA 0.029 4.668 4.640 -0.000 0.000 0.220 86 D C -0.216 176.244 176.300 0.266 0.000 1.039 86 D CA 0.204 54.360 54.000 0.260 0.000 0.866 86 D CB 0.242 41.220 40.800 0.298 0.000 0.913 86 D HN -0.041 nan 8.370 nan 0.000 0.523 87 S N 0.949 116.755 115.700 0.176 0.000 2.481 87 S HA 0.436 4.906 4.470 -0.000 0.000 0.282 87 S C 0.293 174.964 174.600 0.118 0.000 1.243 87 S CA -0.346 57.945 58.200 0.151 0.000 1.078 87 S CB 1.046 64.316 63.200 0.117 0.000 0.916 87 S HN 0.342 nan 8.310 nan 0.000 0.495 88 A N 3.347 126.242 122.820 0.126 0.000 2.540 88 A HA 0.621 4.941 4.320 -0.000 0.000 0.291 88 A C -1.448 176.093 177.584 -0.071 0.000 1.083 88 A CA -0.867 51.141 52.037 -0.049 0.000 0.650 88 A CB 0.617 19.449 19.000 -0.281 0.000 1.292 88 A HN 0.606 nan 8.150 nan 0.000 0.435 89 L N 0.753 121.851 121.223 -0.209 0.000 2.326 89 L HA 0.442 4.781 4.340 -0.000 0.000 0.278 89 L C -1.271 175.228 176.870 -0.618 0.000 1.092 89 L CA -0.192 54.451 54.840 -0.328 0.000 0.810 89 L CB 0.701 42.520 42.059 -0.401 0.000 1.153 89 L HN 0.685 nan 8.230 nan 0.000 0.439 90 Y N 2.414 122.479 120.300 -0.393 0.000 2.328 90 Y HA 0.393 4.943 4.550 -0.000 0.000 0.337 90 Y C -0.697 175.149 175.900 -0.091 0.000 0.966 90 Y CA -0.484 57.506 58.100 -0.183 0.000 1.136 90 Y CB 1.054 39.455 38.460 -0.099 0.000 1.170 90 Y HN 0.287 nan 8.280 nan 0.000 0.470 91 Y N 1.736 122.268 120.300 0.386 0.000 2.341 91 Y HA 0.410 4.960 4.550 -0.000 0.000 0.337 91 Y C 0.102 176.033 175.900 0.051 0.000 1.014 91 Y CA -1.198 57.065 58.100 0.271 0.000 1.111 91 Y CB 1.197 39.853 38.460 0.328 0.000 1.194 91 Y HN 0.576 nan 8.280 nan 0.000 0.462 92 c N 4.998 123.559 118.600 -0.066 0.000 2.415 92 c HA 0.813 5.383 4.570 -0.000 0.000 0.369 92 c C -0.449 173.411 174.090 -0.385 0.000 1.279 92 c CA -0.331 55.630 56.329 -0.613 0.000 1.886 92 c CB -1.481 40.699 42.510 -0.549 0.000 2.468 92 c HN 0.637 nan 8.230 nan 0.000 0.553 93 V N 7.013 126.619 119.914 -0.514 0.000 2.686 93 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 93 V C -0.184 175.692 176.094 -0.364 0.000 1.065 93 V CA -0.742 61.222 62.300 -0.561 0.000 0.894 93 V CB 1.701 32.909 31.823 -1.025 0.000 1.004 93 V HN 0.885 nan 8.190 nan 0.000 0.424 94 R N 3.528 123.859 120.500 -0.282 0.000 2.347 94 R HA 0.524 4.864 4.340 -0.000 0.000 0.304 94 R C -0.971 175.271 176.300 -0.098 0.000 1.072 94 R CA -0.249 55.741 56.100 -0.183 0.000 0.980 94 R CB 0.798 30.903 30.300 -0.325 0.000 0.986 94 R HN 0.628 nan 8.270 nan 0.000 0.448 95 L N 4.074 125.323 121.223 0.044 0.000 2.272 95 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 95 L C -1.114 175.910 176.870 0.256 0.000 1.032 95 L CA -0.228 54.688 54.840 0.126 0.000 0.810 95 L CB 1.407 43.568 42.059 0.170 0.000 1.205 95 L HN 0.712 nan 8.230 nan 0.000 0.422 96 D N 3.913 124.435 120.400 0.205 0.000 2.313 96 D HA 0.253 4.893 4.640 -0.000 0.000 0.239 96 D C -1.062 175.367 176.300 0.215 0.000 1.142 96 D CA 0.114 54.272 54.000 0.263 0.000 0.847 96 D CB 0.429 41.339 40.800 0.183 0.000 1.082 96 D HN 0.300 nan 8.370 nan 0.000 0.480 97 F N 2.302 122.267 119.950 0.024 0.000 2.440 97 F HA 0.500 5.026 4.527 -0.000 0.000 0.328 97 F C -0.209 175.566 175.800 -0.042 0.000 1.070 97 F CA -0.567 57.391 58.000 -0.069 0.000 1.011 97 F CB 1.481 40.447 39.000 -0.055 0.000 1.226 97 F HN 0.200 nan 8.300 nan 0.000 0.491 98 D N 2.667 122.898 120.400 -0.282 0.000 2.229 98 D HA 0.046 4.686 4.640 -0.000 0.000 0.209 98 D C -1.287 174.833 176.300 -0.300 0.000 1.295 98 D CA -0.121 53.779 54.000 -0.167 0.000 0.913 98 D CB 0.772 41.519 40.800 -0.087 0.000 1.581 98 D HN 0.213 nan 8.370 nan 0.000 0.502 99 V N 4.739 124.497 119.914 -0.259 0.000 2.085 99 V HA 0.087 4.206 4.120 -0.000 0.000 0.282 99 V C 0.655 176.667 176.094 -0.136 0.000 1.787 99 V CA 0.576 62.732 62.300 -0.240 0.000 1.715 99 V CB -1.003 30.761 31.823 -0.099 0.000 1.501 99 V HN 0.354 nan 8.190 nan 0.000 0.506 100 L N 2.296 123.557 121.223 0.064 0.000 2.387 100 L HA 0.415 4.755 4.340 -0.000 0.000 0.259 100 L C 0.883 177.834 176.870 0.135 0.000 1.050 100 L CA -0.492 54.370 54.840 0.037 0.000 0.922 100 L CB 1.118 43.197 42.059 0.034 0.000 1.280 100 L HN 0.354 nan 8.230 nan 0.000 0.449 101 D N 0.401 120.806 120.400 0.009 0.000 2.240 101 D HA -0.083 4.556 4.640 -0.000 0.000 0.206 101 D C 0.017 176.161 176.300 -0.260 0.000 0.963 101 D CA 0.854 54.789 54.000 -0.108 0.000 0.863 101 D CB 0.103 40.785 40.800 -0.197 0.000 0.973 101 D HN 0.205 nan 8.370 nan 0.000 0.501 102 Y N -0.855 119.448 120.300 0.006 0.000 2.350 102 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 102 Y C -0.888 175.007 175.900 -0.007 0.000 0.961 102 Y CA -1.121 56.994 58.100 0.026 0.000 1.100 102 Y CB 1.372 39.732 38.460 -0.166 0.000 1.179 102 Y HN -0.201 nan 8.280 nan 0.000 0.454 103 W N 1.542 122.871 121.300 0.048 0.000 2.736 103 W HA 0.674 5.334 4.660 -0.000 0.000 0.335 103 W C 0.357 176.910 176.519 0.056 0.000 1.059 103 W CA -1.224 56.128 57.345 0.011 0.000 1.226 103 W CB 1.674 31.089 29.460 -0.074 0.000 1.416 103 W HN 0.692 nan 8.180 nan 0.000 0.505 104 G N 1.302 110.258 108.800 0.260 0.000 2.606 104 G HA2 0.080 4.039 3.960 -0.000 0.000 0.252 104 G HA3 0.080 4.039 3.960 -0.000 0.000 0.252 104 G C 0.532 175.634 174.900 0.335 0.000 1.206 104 G CA -0.373 44.865 45.100 0.231 0.000 0.861 104 G HN 0.549 nan 8.290 nan 0.000 0.561 105 Q N -0.033 119.915 119.800 0.246 0.000 2.224 105 Q HA 0.084 4.424 4.340 -0.000 0.000 0.203 105 Q C 1.336 177.528 176.000 0.319 0.000 0.970 105 Q CA 1.201 57.154 55.803 0.249 0.000 0.865 105 Q CB -0.093 28.733 28.738 0.146 0.000 0.922 105 Q HN 1.113 nan 8.270 nan 0.000 0.445 106 G N 0.229 109.184 108.800 0.259 0.000 2.650 106 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 106 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 106 G C -0.758 174.170 174.900 0.046 0.000 1.205 106 G CA -0.454 44.689 45.100 0.071 0.000 0.781 106 G HN 0.042 nan 8.290 nan 0.000 0.648 107 T N 0.655 115.233 114.554 0.039 0.000 2.856 107 T HA 0.685 5.035 4.350 -0.000 0.000 0.283 107 T C 0.261 174.979 174.700 0.030 0.000 1.008 107 T CA 0.084 62.204 62.100 0.033 0.000 0.997 107 T CB 1.779 70.671 68.868 0.041 0.000 0.992 107 T HN 1.024 nan 8.240 nan 0.000 0.454 108 S N 1.845 117.547 115.700 0.003 0.000 2.475 108 S HA 0.564 5.034 4.470 -0.000 0.000 0.281 108 S C -0.486 174.121 174.600 0.012 0.000 1.198 108 S CA -0.596 57.609 58.200 0.008 0.000 1.063 108 S CB 0.151 63.334 63.200 -0.030 0.000 0.972 108 S HN 0.466 nan 8.310 nan 0.000 0.486 109 V N 5.276 125.237 119.914 0.077 0.000 2.448 109 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 109 V C -0.052 176.073 176.094 0.051 0.000 1.025 109 V CA -0.650 61.671 62.300 0.035 0.000 0.859 109 V CB 1.833 33.658 31.823 0.004 0.000 0.988 109 V HN 0.895 nan 8.190 nan 0.000 0.431 110 T N 4.339 118.896 114.554 0.004 0.000 2.786 110 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 110 T C -0.301 174.430 174.700 0.051 0.000 0.992 110 T CA -0.369 61.740 62.100 0.015 0.000 0.954 110 T CB 1.522 70.342 68.868 -0.081 0.000 0.934 110 T HN 0.331 nan 8.240 nan 0.000 0.440 111 V N 3.538 123.507 119.914 0.091 0.000 2.348 111 V HA 0.734 4.854 4.120 -0.000 0.000 0.270 111 V C 0.215 176.393 176.094 0.140 0.000 1.037 111 V CA -0.225 62.134 62.300 0.099 0.000 0.872 111 V CB 0.881 32.759 31.823 0.092 0.000 1.002 111 V HN 0.947 nan 8.190 nan 0.000 0.464 112 S N 2.800 118.593 115.700 0.155 0.000 2.578 112 S HA 0.390 4.860 4.470 -0.000 0.000 0.272 112 S C 0.640 175.335 174.600 0.159 0.000 1.145 112 S CA 0.154 58.475 58.200 0.202 0.000 0.835 112 S CB 2.061 65.508 63.200 0.411 0.000 1.104 112 S HN 0.890 nan 8.310 nan 0.000 0.458 113 S N 2.008 117.775 115.700 0.112 0.000 2.497 113 S HA 0.482 4.952 4.470 -0.000 0.000 0.218 113 S C 0.999 175.637 174.600 0.063 0.000 1.023 113 S CA 0.450 58.694 58.200 0.073 0.000 0.913 113 S CB -0.340 62.884 63.200 0.039 0.000 0.800 113 S HN 1.351 nan 8.310 nan 0.000 0.505 114 A N 2.624 125.468 122.820 0.040 0.000 2.547 114 A HA 0.479 4.799 4.320 -0.000 0.000 0.233 114 A C 0.772 178.417 177.584 0.101 0.000 1.067 114 A CA 0.166 52.181 52.037 -0.036 0.000 0.763 114 A CB -0.164 18.628 19.000 -0.347 0.000 1.007 114 A HN 0.766 nan 8.150 nan 0.000 0.506 115 S N 0.868 116.613 115.700 0.075 0.000 2.669 115 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 115 S C 0.245 175.000 174.600 0.259 0.000 1.225 115 S CA -0.336 57.950 58.200 0.145 0.000 0.991 115 S CB 0.617 63.869 63.200 0.087 0.000 0.987 115 S HN 0.785 nan 8.310 nan 0.000 0.552 116 T N 1.659 116.361 114.554 0.246 0.000 2.930 116 T HA 0.294 4.644 4.350 -0.000 0.000 0.306 116 T C -0.098 174.753 174.700 0.251 0.000 1.045 116 T CA -0.151 62.122 62.100 0.289 0.000 1.134 116 T CB 0.073 69.058 68.868 0.196 0.000 0.961 116 T HN 0.632 nan 8.240 nan 0.000 0.545 117 K N 1.090 121.675 120.400 0.309 0.000 2.507 117 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 117 K C 0.029 176.745 176.600 0.194 0.000 0.943 117 K CA -0.662 55.754 56.287 0.215 0.000 0.794 117 K CB 1.546 34.152 32.500 0.177 0.000 1.188 117 K HN 0.791 nan 8.250 nan 0.000 0.428 118 G N 3.833 112.715 108.800 0.136 0.000 2.503 118 G HA2 0.331 4.290 3.960 -0.000 0.000 0.257 118 G HA3 0.331 4.290 3.960 -0.000 0.000 0.257 118 G C -2.410 172.487 174.900 -0.005 0.000 1.214 118 G CA -0.992 44.145 45.100 0.063 0.000 0.839 118 G HN 0.407 nan 8.290 nan 0.000 0.559 119 P HA 0.227 nan 4.420 nan 0.000 0.277 119 P C -0.318 176.915 177.300 -0.113 0.000 1.240 119 P CA -0.353 62.719 63.100 -0.047 0.000 0.798 119 P CB 1.394 32.999 31.700 -0.159 0.000 0.979 120 S N 0.365 115.967 115.700 -0.163 0.000 2.554 120 S HA 0.371 4.841 4.470 -0.000 0.000 0.278 120 S C 0.009 174.247 174.600 -0.603 0.000 1.242 120 S CA -0.599 57.352 58.200 -0.416 0.000 1.051 120 S CB 0.749 63.627 63.200 -0.537 0.000 0.986 120 S HN 0.221 nan 8.310 nan 0.000 0.502 121 V N 4.022 123.547 119.914 -0.650 0.000 2.409 121 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 121 V C -1.201 174.600 176.094 -0.488 0.000 1.020 121 V CA -0.528 61.498 62.300 -0.457 0.000 0.848 121 V CB 0.474 32.151 31.823 -0.242 0.000 0.990 121 V HN 0.717 nan 8.190 nan 0.000 0.430 122 F N 6.067 126.040 119.950 0.039 0.000 2.520 122 F HA 0.629 5.156 4.527 -0.000 0.000 0.322 122 F C -2.158 173.681 175.800 0.064 0.000 1.103 122 F CA -2.990 55.038 58.000 0.047 0.000 0.926 122 F CB 2.061 41.090 39.000 0.048 0.000 1.154 122 F HN 0.282 nan 8.300 nan 0.000 0.453 123 P HA 0.214 nan 4.420 nan 0.000 0.275 123 P C -0.897 176.515 177.300 0.186 0.000 1.227 123 P CA -0.128 63.095 63.100 0.204 0.000 0.781 123 P CB 1.136 32.937 31.700 0.168 0.000 0.906 124 L N 2.183 123.514 121.223 0.180 0.000 2.297 124 L HA 0.469 4.809 4.340 -0.000 0.000 0.277 124 L C 0.832 177.761 176.870 0.098 0.000 1.040 124 L CA -0.844 54.073 54.840 0.129 0.000 0.867 124 L CB 0.726 42.865 42.059 0.133 0.000 1.244 124 L HN 0.345 nan 8.230 nan 0.000 0.433 125 A N 5.474 128.340 122.820 0.077 0.000 2.440 125 A HA 0.596 4.916 4.320 -0.000 0.000 0.251 125 A C -2.069 175.531 177.584 0.026 0.000 1.089 125 A CA -0.928 51.145 52.037 0.059 0.000 0.779 125 A CB -0.217 18.818 19.000 0.058 0.000 1.022 125 A HN 0.419 nan 8.150 nan 0.000 0.492 126 P HA 0.359 nan 4.420 nan 0.000 0.276 126 P C -0.663 176.638 177.300 0.001 0.000 1.244 126 P CA -0.240 62.848 63.100 -0.019 0.000 0.801 126 P CB 1.292 32.955 31.700 -0.062 0.000 1.006 127 S N -0.950 114.748 115.700 -0.003 0.000 2.536 127 S HA 0.252 4.722 4.470 -0.000 0.000 0.287 127 S C 0.872 175.473 174.600 0.002 0.000 1.101 127 S CA -0.615 57.588 58.200 0.005 0.000 0.950 127 S CB 1.452 64.656 63.200 0.007 0.000 1.056 127 S HN 0.428 nan 8.310 nan 0.000 0.481 128 S N 0.763 116.468 115.700 0.008 0.000 2.474 128 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 128 S C 1.179 175.782 174.600 0.005 0.000 0.997 128 S CA 0.896 59.101 58.200 0.008 0.000 0.949 128 S CB -0.352 62.856 63.200 0.014 0.000 0.766 128 S HN 0.704 nan 8.310 nan 0.000 0.517 129 K N 0.352 120.755 120.400 0.004 0.000 2.393 129 K HA 0.239 4.558 4.320 -0.000 0.000 0.193 129 K C 0.555 177.155 176.600 0.000 0.000 1.026 129 K CA 0.034 56.322 56.287 0.003 0.000 1.064 129 K CB 0.368 32.871 32.500 0.004 0.000 0.833 129 K HN 0.101 nan 8.250 nan 0.000 0.521 134 S N 1.404 117.100 115.700 -0.007 0.000 2.502 134 S HA 0.681 5.151 4.470 -0.000 0.000 0.304 134 S C 1.314 175.913 174.600 -0.003 0.000 1.097 134 S CA 0.651 58.849 58.200 -0.004 0.000 1.045 134 S CB 0.627 63.826 63.200 -0.003 0.000 1.019 134 S HN 2.574 nan 8.310 nan 0.000 0.481 135 G N 2.748 111.547 108.800 -0.001 0.000 2.283 135 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.280 135 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.280 135 G C 1.225 176.124 174.900 -0.001 0.000 1.029 135 G CA 0.739 45.839 45.100 -0.000 0.000 0.840 135 G HN 2.195 nan 8.290 nan 0.000 0.505 136 G N -2.335 106.464 108.800 -0.002 0.000 2.179 136 G HA2 0.072 4.032 3.960 -0.000 0.000 0.260 136 G HA3 0.072 4.032 3.960 -0.000 0.000 0.260 136 G C 0.679 175.575 174.900 -0.007 0.000 0.977 136 G CA 1.509 46.608 45.100 -0.003 0.000 0.641 136 G HN 2.519 nan 8.290 nan 0.000 0.533 137 T N -1.975 112.573 114.554 -0.010 0.000 2.932 137 T HA 0.881 5.231 4.350 -0.000 0.000 0.289 137 T C -0.080 174.605 174.700 -0.026 0.000 1.039 137 T CA 0.227 62.316 62.100 -0.019 0.000 1.024 137 T CB 2.486 71.344 68.868 -0.018 0.000 1.090 137 T HN 1.681 nan 8.240 nan 0.000 0.496 138 A N 0.864 123.657 122.820 -0.045 0.000 2.337 138 A HA 0.903 5.222 4.320 -0.000 0.000 0.329 138 A C -0.074 177.454 177.584 -0.093 0.000 1.146 138 A CA -0.888 51.114 52.037 -0.059 0.000 0.800 138 A CB 0.879 19.841 19.000 -0.062 0.000 1.220 138 A HN 1.462 nan 8.150 nan 0.000 0.472 139 A N 1.290 124.059 122.820 -0.084 0.000 2.350 139 A HA 0.828 5.148 4.320 -0.000 0.000 0.324 139 A C -0.741 176.769 177.584 -0.122 0.000 1.118 139 A CA -0.474 51.502 52.037 -0.101 0.000 0.783 139 A CB 0.736 19.713 19.000 -0.040 0.000 1.236 139 A HN 1.904 nan 8.150 nan 0.000 0.457 140 L N -0.776 120.338 121.223 -0.182 0.000 2.479 140 L HA 1.082 5.422 4.340 -0.000 0.000 0.255 140 L C 0.029 176.842 176.870 -0.094 0.000 1.026 140 L CA -0.039 54.716 54.840 -0.141 0.000 0.842 140 L CB 1.397 43.313 42.059 -0.238 0.000 1.444 140 L HN 1.337 nan 8.230 nan 0.000 0.409 141 G N -1.343 107.524 108.800 0.111 0.000 2.490 141 G HA2 0.579 4.539 3.960 -0.000 0.000 0.308 141 G HA3 0.579 4.539 3.960 -0.000 0.000 0.308 141 G C -2.003 173.175 174.900 0.464 0.000 1.286 141 G CA -0.347 44.962 45.100 0.348 0.000 0.825 141 G HN 0.812 nan 8.290 nan 0.000 0.479 142 c N -0.541 118.327 118.600 0.448 0.000 2.609 142 c HA 0.710 5.280 4.570 -0.000 0.000 0.313 142 c C -0.577 173.647 174.090 0.224 0.000 1.175 142 c CA -0.544 55.940 56.329 0.260 0.000 1.434 142 c CB 0.823 43.387 42.510 0.091 0.000 2.005 142 c HN 0.786 nan 8.230 nan 0.000 0.471 143 L N 4.340 125.687 121.223 0.206 0.000 2.265 143 L HA 0.660 4.999 4.340 -0.000 0.000 0.289 143 L C -0.545 176.411 176.870 0.144 0.000 1.033 143 L CA 0.200 55.167 54.840 0.212 0.000 0.814 143 L CB 1.071 43.293 42.059 0.271 0.000 1.203 143 L HN 0.525 nan 8.230 nan 0.000 0.423 144 V N 5.713 125.709 119.914 0.137 0.000 2.320 144 V HA 0.401 4.521 4.120 -0.000 0.000 0.265 144 V C 0.083 176.310 176.094 0.221 0.000 1.048 144 V CA -0.570 61.782 62.300 0.086 0.000 0.865 144 V CB 0.501 32.342 31.823 0.029 0.000 1.043 144 V HN 0.781 nan 8.190 nan 0.000 0.474 145 K N 3.370 123.858 120.400 0.147 0.000 2.259 145 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 145 K C -0.787 175.921 176.600 0.179 0.000 0.936 145 K CA -0.467 55.941 56.287 0.202 0.000 0.810 145 K CB 1.205 33.861 32.500 0.260 0.000 1.143 145 K HN 0.537 nan 8.250 nan 0.000 0.427 146 D N 2.255 122.732 120.400 0.129 0.000 2.872 146 D HA -0.192 4.448 4.640 -0.000 0.000 0.248 146 D C -1.403 174.965 176.300 0.113 0.000 1.104 146 D CA 1.300 55.342 54.000 0.069 0.000 0.784 146 D CB -1.429 39.421 40.800 0.082 0.000 1.036 146 D HN 0.537 nan 8.370 nan 0.000 0.426 147 Y N -1.467 118.866 120.300 0.056 0.000 2.602 147 Y HA 0.831 5.381 4.550 -0.000 0.000 0.342 147 Y C -1.028 175.019 175.900 0.243 0.000 1.029 147 Y CA -1.763 56.334 58.100 -0.006 0.000 1.080 147 Y CB 1.604 39.863 38.460 -0.335 0.000 1.284 147 Y HN -0.020 nan 8.280 nan 0.000 0.485 148 F N 3.151 123.233 119.950 0.221 0.000 2.654 148 F HA 0.634 5.161 4.527 -0.000 0.000 0.314 148 F C -3.034 172.996 175.800 0.383 0.000 1.116 148 F CA -2.030 56.145 58.000 0.292 0.000 1.017 148 F CB 2.334 41.434 39.000 0.168 0.000 1.285 148 F HN 0.450 nan 8.300 nan 0.000 0.448 149 P HA 0.246 nan 4.420 nan 0.000 0.310 149 P C -0.884 176.400 177.300 -0.027 0.000 1.309 149 P CA -0.268 62.385 63.100 -0.746 0.000 0.769 149 P CB 1.086 32.291 31.700 -0.825 0.000 1.327 150 E N 0.134 120.191 120.200 -0.239 0.000 2.409 150 E HA 0.166 4.515 4.350 -0.000 0.000 0.257 150 E C -1.757 174.807 176.600 -0.061 0.000 1.150 150 E CA -0.834 55.499 56.400 -0.111 0.000 0.942 150 E CB -0.414 29.078 29.700 -0.346 0.000 0.979 150 E HN 0.433 nan 8.360 nan 0.000 0.447 151 P HA 0.319 nan 4.420 nan 0.000 0.289 151 P C -0.816 176.513 177.300 0.048 0.000 1.300 151 P CA -0.590 62.518 63.100 0.014 0.000 0.828 151 P CB 1.134 32.823 31.700 -0.019 0.000 1.235 152 V N 0.044 119.938 119.914 -0.034 0.000 2.680 152 V HA 0.473 4.593 4.120 -0.000 0.000 0.309 152 V C 0.171 176.215 176.094 -0.083 0.000 1.052 152 V CA -0.345 61.872 62.300 -0.139 0.000 0.908 152 V CB 1.963 33.495 31.823 -0.484 0.000 1.001 152 V HN 0.852 nan 8.190 nan 0.000 0.431 153 T N 2.617 117.124 114.554 -0.079 0.000 2.859 153 T HA 0.853 5.203 4.350 -0.000 0.000 0.281 153 T C -0.621 174.030 174.700 -0.080 0.000 1.005 153 T CA -0.516 61.550 62.100 -0.057 0.000 1.025 153 T CB 1.626 70.468 68.868 -0.042 0.000 0.977 153 T HN 0.381 nan 8.240 nan 0.000 0.458 163 S N -0.216 115.504 115.700 0.034 0.000 3.533 163 S HA -0.181 4.289 4.470 -0.000 0.000 0.347 163 S C 1.305 175.922 174.600 0.027 0.000 1.101 163 S CA 1.770 59.977 58.200 0.012 0.000 1.009 163 S CB -1.358 61.844 63.200 0.004 0.000 0.916 163 S HN 1.098 nan 8.310 nan 0.000 0.496 164 G N -0.493 108.339 108.800 0.053 0.000 2.199 164 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.254 164 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.254 164 G C 0.911 175.846 174.900 0.059 0.000 0.982 164 G CA 0.915 46.049 45.100 0.056 0.000 0.632 164 G HN 1.684 nan 8.290 nan 0.000 0.529 165 A N -0.817 122.040 122.820 0.062 0.000 2.015 165 A HA 0.520 4.840 4.320 -0.000 0.000 0.219 165 A C 1.255 178.877 177.584 0.062 0.000 1.163 165 A CA 1.664 53.732 52.037 0.051 0.000 0.646 165 A CB 0.027 19.051 19.000 0.041 0.000 0.806 165 A HN 1.280 nan 8.150 nan 0.000 0.448 166 L N 0.583 121.868 121.223 0.104 0.000 2.280 166 L HA 0.467 4.807 4.340 -0.000 0.000 0.287 166 L C 0.938 177.859 176.870 0.085 0.000 1.023 166 L CA 0.759 55.659 54.840 0.100 0.000 0.819 166 L CB 1.637 43.793 42.059 0.161 0.000 1.212 166 L HN 0.325 nan 8.230 nan 0.000 0.420 167 T N -1.209 113.359 114.554 0.023 0.000 3.105 167 T HA 0.125 4.475 4.350 -0.000 0.000 0.257 167 T C 0.773 175.432 174.700 -0.068 0.000 0.949 167 T CA 0.453 62.550 62.100 -0.006 0.000 0.959 167 T CB -0.142 68.728 68.868 0.003 0.000 1.205 167 T HN 0.479 nan 8.240 nan 0.000 0.496 168 S N 1.341 117.004 115.700 -0.061 0.000 2.525 168 S HA 0.487 4.957 4.470 -0.000 0.000 0.285 168 S C 0.954 175.471 174.600 -0.139 0.000 1.283 168 S CA 0.743 58.891 58.200 -0.086 0.000 1.072 168 S CB -0.981 62.188 63.200 -0.051 0.000 0.867 168 S HN 1.690 nan 8.310 nan 0.000 0.492 172 H N 1.899 120.868 119.070 -0.169 0.000 2.658 172 H HA 0.572 5.128 4.556 -0.000 0.000 0.337 172 H C -0.714 174.406 175.328 -0.348 0.000 1.009 172 H CA -0.424 55.427 56.048 -0.329 0.000 1.231 172 H CB 2.386 31.833 29.762 -0.526 0.000 1.508 172 H HN 0.580 nan 8.280 nan 0.000 0.517 173 T N 4.638 119.087 114.554 -0.174 0.000 2.758 173 T HA 0.316 4.666 4.350 -0.000 0.000 0.285 173 T C 0.219 174.817 174.700 -0.170 0.000 0.981 173 T CA -0.514 61.550 62.100 -0.061 0.000 0.965 173 T CB 0.245 69.150 68.868 0.062 0.000 0.927 173 T HN 0.173 nan 8.240 nan 0.000 0.448 174 F N 3.438 123.470 119.950 0.137 0.000 2.371 174 F HA 0.404 4.931 4.527 -0.000 0.000 0.329 174 F C -1.627 174.235 175.800 0.104 0.000 1.107 174 F CA -2.365 55.700 58.000 0.108 0.000 1.137 174 F CB 0.030 39.088 39.000 0.098 0.000 1.214 174 F HN 0.336 nan 8.300 nan 0.000 0.536 175 P HA 0.093 nan 4.420 nan 0.000 0.265 175 P C -0.856 176.576 177.300 0.220 0.000 1.187 175 P CA -0.199 63.020 63.100 0.197 0.000 0.766 175 P CB 0.299 32.099 31.700 0.167 0.000 0.820 176 A N 2.832 125.770 122.820 0.196 0.000 2.425 176 A HA 0.443 4.763 4.320 -0.000 0.000 0.242 176 A C 0.234 177.962 177.584 0.240 0.000 1.077 176 A CA -0.260 51.917 52.037 0.233 0.000 0.781 176 A CB -0.062 19.072 19.000 0.223 0.000 1.020 176 A HN 0.471 nan 8.150 nan 0.000 0.494 177 V N 0.360 120.409 119.914 0.226 0.000 2.667 177 V HA 0.709 4.828 4.120 -0.000 0.000 0.308 177 V C -0.333 175.839 176.094 0.130 0.000 1.048 177 V CA -1.045 61.355 62.300 0.167 0.000 0.928 177 V CB 1.369 33.243 31.823 0.084 0.000 1.004 177 V HN 0.861 nan 8.190 nan 0.000 0.444 178 L N 3.931 125.158 121.223 0.006 0.000 2.261 178 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 178 L C 0.368 177.128 176.870 -0.183 0.000 1.059 178 L CA 0.414 55.078 54.840 -0.293 0.000 0.816 178 L CB 0.666 42.533 42.059 -0.320 0.000 1.191 178 L HN 0.908 nan 8.230 nan 0.000 0.431 179 Q N 2.113 121.795 119.800 -0.197 0.000 2.396 179 Q HA 0.375 4.715 4.340 -0.000 0.000 0.221 179 Q C 0.581 176.507 176.000 -0.123 0.000 1.025 179 Q CA -0.223 55.509 55.803 -0.119 0.000 0.946 179 Q CB 0.580 29.264 28.738 -0.091 0.000 1.224 179 Q HN 0.833 nan 8.270 nan 0.000 0.539 183 G N 1.503 110.193 108.800 -0.184 0.000 2.179 183 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.260 183 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.260 183 G C -0.136 174.580 174.900 -0.307 0.000 0.977 183 G CA 0.433 45.378 45.100 -0.258 0.000 0.641 183 G HN 0.750 nan 8.290 nan 0.000 0.533 184 L N -0.372 120.702 121.223 -0.247 0.000 2.331 184 L HA 0.695 5.035 4.340 -0.000 0.000 0.275 184 L C 0.419 177.091 176.870 -0.330 0.000 1.022 184 L CA -1.531 53.195 54.840 -0.190 0.000 0.812 184 L CB 1.052 43.059 42.059 -0.088 0.000 1.257 184 L HN 0.059 nan 8.230 nan 0.000 0.435 185 Y N 0.297 120.413 120.300 -0.307 0.000 2.316 185 Y HA 0.438 4.988 4.550 -0.000 0.000 0.324 185 Y C 0.561 176.166 175.900 -0.492 0.000 1.267 185 Y CA 0.013 57.833 58.100 -0.467 0.000 1.311 185 Y CB 1.785 39.823 38.460 -0.703 0.000 1.267 185 Y HN 0.480 nan 8.280 nan 0.000 0.516 186 S N 2.531 118.222 115.700 -0.015 0.000 2.548 186 S HA 0.781 5.251 4.470 -0.000 0.000 0.276 186 S C -1.821 172.917 174.600 0.231 0.000 1.129 186 S CA -0.655 57.621 58.200 0.126 0.000 0.931 186 S CB 0.571 63.827 63.200 0.093 0.000 1.068 186 S HN 0.587 nan 8.310 nan 0.000 0.480 187 L N 1.779 123.187 121.223 0.308 0.000 2.409 187 L HA 0.993 5.332 4.340 -0.000 0.000 0.255 187 L C -0.641 176.382 176.870 0.255 0.000 1.027 187 L CA -0.580 54.427 54.840 0.278 0.000 0.834 187 L CB 1.530 43.773 42.059 0.307 0.000 1.426 187 L HN 0.609 nan 8.230 nan 0.000 0.411 188 S N 0.057 115.931 115.700 0.290 0.000 2.566 188 S HA 0.893 5.363 4.470 -0.000 0.000 0.298 188 S C -0.468 174.403 174.600 0.451 0.000 1.083 188 S CA -0.494 57.898 58.200 0.321 0.000 0.978 188 S CB 1.555 64.895 63.200 0.234 0.000 1.073 188 S HN 1.036 nan 8.310 nan 0.000 0.491 189 S N 0.624 116.573 115.700 0.413 0.000 2.536 189 S HA 0.787 5.257 4.470 -0.000 0.000 0.287 189 S C -1.415 173.477 174.600 0.486 0.000 1.101 189 S CA -0.529 57.943 58.200 0.453 0.000 0.950 189 S CB 1.281 64.760 63.200 0.465 0.000 1.056 189 S HN 0.841 nan 8.310 nan 0.000 0.481 190 V N 4.235 124.340 119.914 0.318 0.000 2.971 190 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 190 V C -1.244 174.730 176.094 -0.200 0.000 1.130 190 V CA -0.475 61.900 62.300 0.125 0.000 0.964 190 V CB 2.412 34.421 31.823 0.310 0.000 1.029 190 V HN 0.776 nan 8.190 nan 0.000 0.427 191 V N 2.960 122.621 119.914 -0.422 0.000 2.588 191 V HA 0.667 4.787 4.120 -0.000 0.000 0.304 191 V C -0.076 175.828 176.094 -0.317 0.000 1.042 191 V CA -0.577 61.422 62.300 -0.502 0.000 0.877 191 V CB 2.046 33.383 31.823 -0.810 0.000 0.996 191 V HN 0.986 nan 8.190 nan 0.000 0.425 192 T N 1.470 115.900 114.554 -0.206 0.000 2.855 192 T HA 0.854 5.204 4.350 -0.000 0.000 0.281 192 T C -0.481 174.137 174.700 -0.137 0.000 1.007 192 T CA -0.657 61.360 62.100 -0.139 0.000 1.009 192 T CB 1.693 70.534 68.868 -0.046 0.000 0.983 192 T HN 1.181 nan 8.240 nan 0.000 0.455 193 V N -0.777 119.065 119.914 -0.121 0.000 3.007 193 V HA 0.796 4.915 4.120 -0.000 0.000 0.311 193 V C -3.225 172.843 176.094 -0.042 0.000 1.120 193 V CA -3.328 58.926 62.300 -0.075 0.000 0.980 193 V CB 1.600 33.383 31.823 -0.066 0.000 1.033 193 V HN 0.679 nan 8.190 nan 0.000 0.429 194 P HA 0.135 nan 4.420 nan 0.000 0.262 194 P C 1.139 178.437 177.300 -0.003 0.000 1.182 194 P CA 0.746 63.841 63.100 -0.008 0.000 0.761 194 P CB 0.836 32.536 31.700 0.000 0.000 0.795 195 S N 1.451 117.148 115.700 -0.005 0.000 2.380 195 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 195 S C 1.698 176.304 174.600 0.011 0.000 1.043 195 S CA 1.727 59.925 58.200 -0.002 0.000 1.038 195 S CB -1.247 61.950 63.200 -0.003 0.000 0.872 195 S HN 0.398 nan 8.310 nan 0.000 0.456 196 S N 1.686 117.394 115.700 0.013 0.000 2.603 196 S HA 0.053 4.522 4.470 -0.000 0.000 0.229 196 S C 1.884 176.501 174.600 0.029 0.000 0.972 196 S CA 0.779 58.990 58.200 0.019 0.000 0.935 196 S CB -0.376 62.832 63.200 0.014 0.000 0.769 196 S HN 0.857 nan 8.310 nan 0.000 0.536 197 S N 0.484 116.206 115.700 0.038 0.000 2.556 197 S HA 0.263 4.733 4.470 -0.000 0.000 0.216 197 S C 1.494 176.158 174.600 0.105 0.000 0.970 197 S CA -0.277 57.959 58.200 0.059 0.000 0.912 197 S CB -0.287 62.948 63.200 0.058 0.000 0.790 197 S HN 0.364 nan 8.310 nan 0.000 0.504 198 L N 1.489 122.768 121.223 0.094 0.000 1.963 198 L HA -0.108 4.231 4.340 -0.000 0.000 0.220 198 L C 2.540 179.527 176.870 0.195 0.000 1.076 198 L CA 1.849 56.772 54.840 0.140 0.000 0.772 198 L CB -1.034 41.066 42.059 0.069 0.000 0.892 198 L HN 0.600 nan 8.230 nan 0.000 0.435 199 G N -1.643 107.223 108.800 0.111 0.000 3.061 199 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.208 199 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.208 199 G C 0.572 175.498 174.900 0.043 0.000 1.175 199 G CA 0.008 45.158 45.100 0.083 0.000 0.812 199 G HN 0.252 nan 8.290 nan 0.000 0.523 206 Y N 1.462 121.844 120.300 0.138 0.000 2.326 206 Y HA 0.733 5.283 4.550 -0.000 0.000 0.329 206 Y C -0.140 175.941 175.900 0.302 0.000 0.973 206 Y CA -1.110 57.142 58.100 0.254 0.000 1.162 206 Y CB 1.077 39.679 38.460 0.236 0.000 1.147 206 Y HN 0.465 nan 8.280 nan 0.000 0.456 207 I N 4.028 124.830 120.570 0.387 0.000 2.418 207 I HA 0.377 4.546 4.170 -0.000 0.000 0.287 207 I C -0.427 175.617 176.117 -0.120 0.000 1.008 207 I CA -0.925 60.458 61.300 0.138 0.000 1.104 207 I CB 1.277 39.306 38.000 0.049 0.000 1.264 207 I HN 0.733 nan 8.210 nan 0.000 0.438 208 c N 3.399 121.660 118.600 -0.565 0.000 2.347 208 c HA 0.573 5.143 4.570 -0.000 0.000 0.353 208 c C -0.156 173.612 174.090 -0.538 0.000 1.273 208 c CA -0.781 54.871 56.329 -1.129 0.000 1.861 208 c CB -0.682 40.800 42.510 -1.713 0.000 2.420 208 c HN 0.786 nan 8.230 nan 0.000 0.542 209 N N 2.438 120.868 118.700 -0.450 0.000 2.437 209 N HA 0.577 5.317 4.740 -0.000 0.000 0.259 209 N C -1.009 174.358 175.510 -0.238 0.000 0.983 209 N CA -0.474 52.423 53.050 -0.256 0.000 0.937 209 N CB 1.711 40.098 38.487 -0.165 0.000 1.122 209 N HN 0.641 nan 8.380 nan 0.000 0.499 210 V N 2.066 121.862 119.914 -0.196 0.000 2.448 210 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 210 V C -0.443 175.576 176.094 -0.125 0.000 1.025 210 V CA -0.766 61.430 62.300 -0.174 0.000 0.859 210 V CB 1.385 33.094 31.823 -0.189 0.000 0.988 210 V HN 0.667 nan 8.190 nan 0.000 0.431 211 N N 2.452 121.088 118.700 -0.106 0.000 2.354 211 N HA 0.323 5.063 4.740 -0.000 0.000 0.287 211 N C -1.031 174.455 175.510 -0.040 0.000 1.016 211 N CA -0.448 52.560 53.050 -0.070 0.000 0.871 211 N CB 1.276 39.722 38.487 -0.067 0.000 1.299 211 N HN 0.822 nan 8.380 nan 0.000 0.482 212 H N 4.528 123.513 119.070 -0.142 0.000 2.645 212 H HA 0.209 4.765 4.556 -0.000 0.000 0.257 212 H C 0.435 175.712 175.328 -0.085 0.000 1.269 212 H CA -0.381 55.579 56.048 -0.146 0.000 1.409 212 H CB 0.739 30.393 29.762 -0.180 0.000 1.434 212 H HN 0.517 nan 8.280 nan 0.000 0.505 213 K N 2.527 122.749 120.400 -0.296 0.000 2.034 213 K HA -0.133 4.187 4.320 -0.000 0.000 0.214 213 K C -0.989 175.443 176.600 -0.279 0.000 1.051 213 K CA 1.389 57.536 56.287 -0.234 0.000 0.931 213 K CB -1.153 31.241 32.500 -0.176 0.000 0.715 213 K HN 0.494 nan 8.250 nan 0.000 0.446 214 P HA -0.116 nan 4.420 nan 0.000 0.219 214 P C 1.218 178.433 177.300 -0.141 0.000 1.146 214 P CA 1.582 64.509 63.100 -0.289 0.000 0.808 214 P CB -0.014 31.487 31.700 -0.332 0.000 0.779 215 S N -3.207 112.427 115.700 -0.109 0.000 2.539 215 S HA 0.110 4.580 4.470 -0.000 0.000 0.221 215 S C 0.680 175.300 174.600 0.033 0.000 0.987 215 S CA -0.364 57.879 58.200 0.072 0.000 0.929 215 S CB -0.931 62.425 63.200 0.259 0.000 0.832 215 S HN 0.013 nan 8.310 nan 0.000 0.492 216 N N 1.428 120.114 118.700 -0.024 0.000 2.735 216 N HA -0.113 4.627 4.740 -0.000 0.000 0.248 216 N C -1.113 174.396 175.510 -0.001 0.000 1.083 216 N CA 1.250 54.286 53.050 -0.022 0.000 0.703 216 N CB -1.843 36.635 38.487 -0.016 0.000 1.005 216 N HN 0.512 nan 8.380 nan 0.000 0.550 217 T N 1.282 115.849 114.554 0.023 0.000 2.744 217 T HA 0.341 4.691 4.350 -0.000 0.000 0.291 217 T C 0.494 175.187 174.700 -0.012 0.000 0.957 217 T CA -0.246 61.865 62.100 0.018 0.000 1.002 217 T CB 1.884 70.781 68.868 0.047 0.000 0.919 217 T HN 0.009 nan 8.240 nan 0.000 0.468 218 K N 2.638 123.020 120.400 -0.030 0.000 2.323 218 K HA 0.664 4.984 4.320 -0.000 0.000 0.259 218 K C -1.226 175.338 176.600 -0.059 0.000 0.947 218 K CA -0.738 55.520 56.287 -0.048 0.000 0.819 218 K CB 2.073 34.547 32.500 -0.044 0.000 1.109 218 K HN 0.304 nan 8.250 nan 0.000 0.429 219 V N 2.582 122.446 119.914 -0.082 0.000 2.638 219 V HA 0.245 4.365 4.120 -0.000 0.000 0.306 219 V C -1.174 174.855 176.094 -0.108 0.000 1.052 219 V CA -0.966 61.279 62.300 -0.091 0.000 0.885 219 V CB 2.104 33.861 31.823 -0.109 0.000 0.999 219 V HN 0.679 nan 8.190 nan 0.000 0.424 220 D N 3.267 123.614 120.400 -0.088 0.000 2.414 220 D HA 0.501 5.141 4.640 -0.000 0.000 0.232 220 D C -0.409 175.846 176.300 -0.076 0.000 1.070 220 D CA -0.401 53.543 54.000 -0.093 0.000 0.839 220 D CB 1.713 42.475 40.800 -0.065 0.000 1.079 220 D HN 0.327 nan 8.370 nan 0.000 0.521 221 K N 1.581 121.920 120.400 -0.101 0.000 2.339 221 K HA 0.258 4.578 4.320 -0.000 0.000 0.264 221 K C -0.456 176.141 176.600 -0.006 0.000 0.986 221 K CA -0.762 55.494 56.287 -0.051 0.000 0.866 221 K CB 1.017 33.480 32.500 -0.062 0.000 1.103 221 K HN 0.082 nan 8.250 nan 0.000 0.441 222 K N 3.526 123.951 120.400 0.042 0.000 2.339 222 K HA 0.216 4.536 4.320 -0.000 0.000 0.286 222 K C -0.637 176.051 176.600 0.146 0.000 1.050 222 K CA -0.430 55.916 56.287 0.097 0.000 0.956 222 K CB 0.554 33.100 32.500 0.076 0.000 0.990 222 K HN 0.340 nan 8.250 nan 0.000 0.475 227 P HA -0.016 nan 4.420 nan 0.000 0.256 227 P C -0.899 176.438 177.300 0.061 0.000 1.173 227 P CA 0.689 63.834 63.100 0.076 0.000 0.768 227 P CB 0.327 32.075 31.700 0.080 0.000 0.758 228 K N 0.000 120.429 120.400 0.048 0.000 2.780 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 228 K CA 0.000 56.312 56.287 0.041 0.000 0.838 228 K CB 0.000 32.529 32.500 0.047 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543