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 3d0v_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAXXXXX XXXXTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLX XQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.327 176.300 0.046 0.000 0.893 1 R CA 0.000 56.117 56.100 0.029 0.000 0.921 1 R CB 0.000 30.316 30.300 0.027 0.000 0.687 2 I N 3.544 124.135 120.570 0.035 0.000 2.353 2 I HA 0.383 4.554 4.170 0.001 0.000 0.293 2 I C 0.194 176.364 176.117 0.089 0.000 0.992 2 I CA -0.358 60.987 61.300 0.076 0.000 1.268 2 I CB 1.956 39.931 38.000 -0.042 0.000 1.387 2 I HN 0.693 nan 8.210 nan 0.000 0.478 3 T N 4.256 118.893 114.554 0.139 0.000 2.909 3 T HA 0.805 5.156 4.350 0.001 0.000 0.299 3 T C -0.898 173.912 174.700 0.182 0.000 1.073 3 T CA -0.800 61.377 62.100 0.128 0.000 0.999 3 T CB 1.836 70.757 68.868 0.088 0.000 1.098 3 T HN 0.263 nan 8.240 nan 0.000 0.477 4 L N 1.109 122.430 121.223 0.164 0.000 2.409 4 L HA 0.801 5.142 4.340 0.001 0.000 0.262 4 L C -0.508 176.437 176.870 0.126 0.000 0.992 4 L CA -0.776 54.169 54.840 0.175 0.000 0.817 4 L CB 2.491 44.643 42.059 0.155 0.000 1.350 4 L HN 0.879 nan 8.230 nan 0.000 0.411 5 K N 1.230 121.695 120.400 0.109 0.000 2.553 5 K HA 0.563 4.884 4.320 0.001 0.000 0.250 5 K C -1.446 175.218 176.600 0.106 0.000 0.953 5 K CA -0.602 55.745 56.287 0.100 0.000 0.800 5 K CB 1.773 34.320 32.500 0.079 0.000 1.243 5 K HN 0.573 nan 8.250 nan 0.000 0.435 6 E N 1.164 121.443 120.200 0.130 0.000 2.301 6 E HA 0.332 4.683 4.350 0.001 0.000 0.275 6 E C -0.891 175.804 176.600 0.159 0.000 1.030 6 E CA -0.358 56.160 56.400 0.196 0.000 0.852 6 E CB 1.648 31.507 29.700 0.264 0.000 1.060 6 E HN 0.562 nan 8.360 nan 0.000 0.401 7 S N 0.394 116.194 115.700 0.166 0.000 2.564 7 S HA 0.947 5.418 4.470 0.001 0.000 0.274 7 S C -0.062 174.580 174.600 0.070 0.000 1.124 7 S CA -0.349 57.909 58.200 0.096 0.000 0.869 7 S CB 2.102 65.343 63.200 0.068 0.000 1.105 7 S HN 0.824 nan 8.310 nan 0.000 0.472 8 G N 0.631 109.450 108.800 0.032 0.000 2.343 8 G HA2 0.459 4.420 3.960 0.001 0.000 0.289 8 G HA3 0.459 4.420 3.960 0.001 0.000 0.289 8 G C -3.494 171.402 174.900 -0.008 0.000 1.295 8 G CA -0.606 44.490 45.100 -0.007 0.000 0.869 8 G HN 0.762 nan 8.290 nan 0.000 0.522 9 P HA 0.318 nan 4.420 nan 0.000 0.281 9 P C -2.014 175.287 177.300 0.002 0.000 1.252 9 P CA -1.198 61.897 63.100 -0.009 0.000 0.778 9 P CB 2.095 33.785 31.700 -0.017 0.000 0.895 10 P HA 0.057 nan 4.420 nan 0.000 0.227 10 P C 0.031 177.367 177.300 0.060 0.000 1.161 10 P CA 0.710 63.831 63.100 0.035 0.000 0.788 10 P CB 0.467 32.184 31.700 0.028 0.000 0.822 11 L N -0.330 120.934 121.223 0.068 0.000 2.386 11 L HA 0.451 4.791 4.340 0.001 0.000 0.271 11 L C -0.312 176.604 176.870 0.077 0.000 0.993 11 L CA -0.899 54.011 54.840 0.116 0.000 0.819 11 L CB 2.339 44.504 42.059 0.177 0.000 1.294 11 L HN -0.319 nan 8.230 nan 0.000 0.414 12 V N 2.115 122.073 119.914 0.074 0.000 3.012 12 V HA 0.507 4.628 4.120 0.001 0.000 0.307 12 V C -0.519 175.589 176.094 0.023 0.000 1.166 12 V CA -1.190 61.126 62.300 0.027 0.000 0.974 12 V CB 2.667 34.484 31.823 -0.011 0.000 1.040 12 V HN 0.593 nan 8.190 nan 0.000 0.428 13 K N 2.905 123.304 120.400 -0.002 0.000 2.110 13 K HA 0.508 4.828 4.320 0.001 0.000 0.263 13 K C -2.708 173.876 176.600 -0.026 0.000 0.975 13 K CA -1.724 54.550 56.287 -0.021 0.000 0.895 13 K CB 1.238 33.720 32.500 -0.030 0.000 1.060 13 K HN 0.342 nan 8.250 nan 0.000 0.448 14 P HA -0.147 nan 4.420 nan 0.000 0.265 14 P C 0.264 177.546 177.300 -0.030 0.000 1.187 14 P CA 1.003 64.085 63.100 -0.030 0.000 0.766 14 P CB 0.430 32.109 31.700 -0.036 0.000 0.820 15 T N -1.711 112.826 114.554 -0.029 0.000 7.880 15 T HA -0.257 4.094 4.350 0.001 0.000 0.303 15 T C 0.417 175.098 174.700 -0.033 0.000 2.087 15 T CA 0.907 62.990 62.100 -0.030 0.000 3.396 15 T CB -2.148 66.703 68.868 -0.028 0.000 1.703 15 T HN 0.521 nan 8.240 nan 0.000 0.997 16 Q N 1.304 121.084 119.800 -0.034 0.000 2.500 16 Q HA 0.550 4.891 4.340 0.001 0.000 0.215 16 Q C -0.073 175.898 176.000 -0.049 0.000 1.062 16 Q CA 0.113 55.893 55.803 -0.038 0.000 0.996 16 Q CB 0.554 29.271 28.738 -0.034 0.000 1.239 16 Q HN 0.444 nan 8.270 nan 0.000 0.578 17 T N 1.480 116.001 114.554 -0.055 0.000 2.795 17 T HA 0.428 4.778 4.350 0.001 0.000 0.282 17 T C -0.998 173.649 174.700 -0.089 0.000 0.980 17 T CA -0.561 61.496 62.100 -0.072 0.000 1.012 17 T CB 0.572 69.400 68.868 -0.067 0.000 0.936 17 T HN 0.259 nan 8.240 nan 0.000 0.457 18 L N 3.753 124.901 121.223 -0.124 0.000 2.296 18 L HA 0.628 4.969 4.340 0.001 0.000 0.286 18 L C -0.407 176.342 176.870 -0.201 0.000 1.023 18 L CA 0.100 54.840 54.840 -0.167 0.000 0.812 18 L CB 1.478 43.403 42.059 -0.224 0.000 1.223 18 L HN 0.547 nan 8.230 nan 0.000 0.421 19 T N 6.643 121.091 114.554 -0.178 0.000 2.791 19 T HA 0.560 4.911 4.350 0.001 0.000 0.288 19 T C -0.390 174.193 174.700 -0.195 0.000 0.999 19 T CA -0.292 61.701 62.100 -0.178 0.000 0.952 19 T CB 0.645 69.447 68.868 -0.109 0.000 0.938 19 T HN 0.444 nan 8.240 nan 0.000 0.444 20 L N 2.937 123.987 121.223 -0.289 0.000 2.334 20 L HA 0.627 4.968 4.340 0.001 0.000 0.276 20 L C 0.148 176.972 176.870 -0.076 0.000 1.014 20 L CA -0.806 53.878 54.840 -0.260 0.000 0.815 20 L CB 1.981 43.687 42.059 -0.588 0.000 1.268 20 L HN 0.548 nan 8.230 nan 0.000 0.428 21 T N 0.846 115.484 114.554 0.139 0.000 2.824 21 T HA 0.248 4.598 4.350 0.001 0.000 0.282 21 T C -0.889 174.043 174.700 0.387 0.000 0.993 21 T CA -0.355 61.894 62.100 0.248 0.000 0.967 21 T CB 1.643 70.580 68.868 0.115 0.000 0.960 21 T HN 0.609 nan 8.240 nan 0.000 0.441 22 c N 3.795 122.643 118.600 0.413 0.000 2.271 22 c HA 0.696 5.267 4.570 0.001 0.000 0.323 22 c C 0.120 174.312 174.090 0.170 0.000 1.245 22 c CA -0.367 56.104 56.329 0.235 0.000 1.548 22 c CB -1.088 41.452 42.510 0.051 0.000 2.214 22 c HN 0.884 nan 8.230 nan 0.000 0.477 23 S N 5.675 121.426 115.700 0.085 0.000 2.451 23 S HA 0.817 5.288 4.470 0.001 0.000 0.301 23 S C -0.631 173.961 174.600 -0.014 0.000 1.116 23 S CA -0.385 57.773 58.200 -0.069 0.000 1.093 23 S CB 0.733 63.891 63.200 -0.071 0.000 1.017 23 S HN 0.736 nan 8.310 nan 0.000 0.482 24 F N -0.089 119.796 119.950 -0.110 0.000 2.640 24 F HA 0.935 5.462 4.527 0.001 0.000 0.324 24 F C -0.221 175.424 175.800 -0.260 0.000 1.077 24 F CA -1.135 56.763 58.000 -0.169 0.000 0.965 24 F CB 1.148 40.003 39.000 -0.242 0.000 1.351 24 F HN 0.513 nan 8.300 nan 0.000 0.487 25 S N -1.155 114.578 115.700 0.055 0.000 2.570 25 S HA 0.704 5.175 4.470 0.001 0.000 0.270 25 S C -0.060 174.570 174.600 0.049 0.000 1.149 25 S CA -0.370 57.817 58.200 -0.023 0.000 0.837 25 S CB 1.136 64.321 63.200 -0.025 0.000 1.124 25 S HN 2.461 nan 8.310 nan 0.000 0.465 26 G N 0.224 109.051 108.800 0.045 0.000 2.213 26 G HA2 -0.042 3.919 3.960 0.001 0.000 0.226 26 G HA3 -0.042 3.919 3.960 0.001 0.000 0.226 26 G C -0.192 174.841 174.900 0.221 0.000 0.992 26 G CA 0.390 45.561 45.100 0.119 0.000 0.632 26 G HN 2.030 nan 8.290 nan 0.000 0.511 27 F N -0.754 119.258 119.950 0.104 0.000 2.741 27 F HA 0.857 5.384 4.527 0.001 0.000 0.313 27 F C -0.591 175.336 175.800 0.213 0.000 1.153 27 F CA -0.849 57.205 58.000 0.090 0.000 0.931 27 F CB 1.257 40.254 39.000 -0.005 0.000 1.335 27 F HN 0.463 nan 8.300 nan 0.000 0.460 28 S N 1.001 116.896 115.700 0.325 0.000 2.542 28 S HA 0.578 5.049 4.470 0.001 0.000 0.293 28 S C -0.711 174.091 174.600 0.337 0.000 1.089 28 S CA -0.546 57.812 58.200 0.263 0.000 0.961 28 S CB 1.537 64.844 63.200 0.177 0.000 1.062 28 S HN 0.791 nan 8.310 nan 0.000 0.483 29 L N 4.457 125.869 121.223 0.315 0.000 2.777 29 L HA 0.330 4.671 4.340 0.001 0.000 0.244 29 L C 1.426 178.403 176.870 0.179 0.000 1.235 29 L CA 0.727 55.716 54.840 0.249 0.000 1.062 29 L CB -0.787 41.435 42.059 0.272 0.000 1.340 29 L HN 0.834 nan 8.230 nan 0.000 0.439 30 S N -4.305 111.499 115.700 0.173 0.000 2.666 30 S HA 0.238 4.709 4.470 0.001 0.000 0.239 30 S C 0.303 174.994 174.600 0.152 0.000 1.031 30 S CA -0.633 57.651 58.200 0.139 0.000 1.015 30 S CB 0.336 63.606 63.200 0.117 0.000 0.981 30 S HN 0.217 nan 8.310 nan 0.000 0.547 31 D N 2.432 122.935 120.400 0.173 0.000 2.350 31 D HA 0.254 4.894 4.640 0.001 0.000 0.249 31 D C -0.353 176.049 176.300 0.170 0.000 1.119 31 D CA -0.417 53.693 54.000 0.182 0.000 0.886 31 D CB 0.348 41.267 40.800 0.199 0.000 1.195 31 D HN 0.278 nan 8.370 nan 0.000 0.437 32 F N 1.704 121.688 119.950 0.057 0.000 2.580 32 F HA 0.171 4.699 4.527 0.001 0.000 0.398 32 F C 1.661 177.473 175.800 0.021 0.000 1.023 32 F CA 0.895 58.915 58.000 0.034 0.000 1.188 32 F CB 0.003 39.015 39.000 0.020 0.000 1.005 32 F HN 0.593 nan 8.300 nan 0.000 0.546 33 G N 3.878 112.153 108.800 -0.874 0.000 2.205 33 G HA2 -0.280 3.681 3.960 0.001 0.000 0.269 33 G HA3 -0.280 3.681 3.960 0.001 0.000 0.269 33 G C 0.265 174.997 174.900 -0.280 0.000 0.977 33 G CA 0.329 44.984 45.100 -0.741 0.000 0.652 33 G HN 0.771 nan 8.290 nan 0.000 0.539 34 V N -0.040 119.774 119.914 -0.166 0.000 3.237 34 V HA 0.652 4.772 4.120 0.001 0.000 0.305 34 V C 1.131 177.142 176.094 -0.138 0.000 1.096 34 V CA 0.883 63.073 62.300 -0.184 0.000 1.130 34 V CB 1.381 33.129 31.823 -0.124 0.000 1.048 34 V HN 1.338 nan 8.190 nan 0.000 0.484 35 G N 0.856 109.386 108.800 -0.450 0.000 2.523 35 G HA2 0.487 4.448 3.960 0.001 0.000 0.291 35 G HA3 0.487 4.448 3.960 0.001 0.000 0.291 35 G C -2.462 172.137 174.900 -0.501 0.000 1.450 35 G CA -0.762 44.103 45.100 -0.390 0.000 0.790 35 G HN 0.544 nan 8.290 nan 0.000 0.496 36 W N -0.269 120.813 121.300 -0.364 0.000 2.656 36 W HA 0.751 5.412 4.660 0.001 0.000 0.327 36 W C -0.685 175.685 176.519 -0.249 0.000 1.041 36 W CA -0.578 56.634 57.345 -0.221 0.000 1.229 36 W CB 2.274 31.651 29.460 -0.138 0.000 1.397 36 W HN 0.355 nan 8.180 nan 0.000 0.479 37 I N 3.886 124.574 120.570 0.196 0.000 2.647 37 I HA 0.493 4.664 4.170 0.001 0.000 0.295 37 I C -0.126 176.203 176.117 0.353 0.000 1.078 37 I CA -1.114 60.328 61.300 0.237 0.000 1.048 37 I CB 1.793 39.974 38.000 0.302 0.000 1.239 37 I HN 0.352 nan 8.210 nan 0.000 0.421 38 R N 4.749 125.354 120.500 0.175 0.000 2.892 38 R HA 0.747 5.087 4.340 0.001 0.000 0.265 38 R C -1.376 174.951 176.300 0.045 0.000 1.025 38 R CA -0.748 55.297 56.100 -0.092 0.000 0.982 38 R CB 2.110 32.064 30.300 -0.577 0.000 1.185 38 R HN 0.721 nan 8.270 nan 0.000 0.484 39 Q N 2.083 121.856 119.800 -0.045 0.000 2.374 39 Q HA 0.389 4.730 4.340 0.001 0.000 0.250 39 Q C -2.667 173.330 176.000 -0.004 0.000 0.918 39 Q CA -1.882 53.961 55.803 0.066 0.000 0.778 39 Q CB 2.580 31.471 28.738 0.256 0.000 1.328 39 Q HN 0.445 nan 8.270 nan 0.000 0.445 40 P HA 0.146 nan 4.420 nan 0.000 0.269 40 P C -2.572 174.753 177.300 0.042 0.000 1.215 40 P CA -0.970 62.139 63.100 0.015 0.000 0.780 40 P CB 0.077 31.792 31.700 0.026 0.000 0.898 41 P HA -0.022 nan 4.420 nan 0.000 0.262 41 P C 1.007 178.345 177.300 0.063 0.000 1.182 41 P CA 1.426 64.566 63.100 0.067 0.000 0.761 41 P CB -0.121 31.631 31.700 0.085 0.000 0.795 42 G N 1.721 110.559 108.800 0.063 0.000 2.186 42 G HA2 -0.294 3.666 3.960 0.001 0.000 0.266 42 G HA3 -0.294 3.666 3.960 0.001 0.000 0.266 42 G C 0.264 175.193 174.900 0.049 0.000 0.982 42 G CA 0.397 45.530 45.100 0.056 0.000 0.670 42 G HN 0.540 nan 8.290 nan 0.000 0.533 43 K N -0.379 120.052 120.400 0.052 0.000 2.354 43 K HA 0.799 5.120 4.320 0.001 0.000 0.238 43 K C 0.668 177.300 176.600 0.054 0.000 1.068 43 K CA -0.326 55.990 56.287 0.048 0.000 0.925 43 K CB 1.392 33.920 32.500 0.046 0.000 1.286 43 K HN 0.361 nan 8.250 nan 0.000 0.500 44 A N 0.775 123.627 122.820 0.053 0.000 2.296 44 A HA 0.386 4.706 4.320 0.001 0.000 0.264 44 A C -0.096 177.540 177.584 0.086 0.000 1.097 44 A CA -0.454 51.619 52.037 0.059 0.000 0.811 44 A CB -0.037 18.995 19.000 0.053 0.000 1.072 44 A HN 0.540 nan 8.150 nan 0.000 0.495 45 L N 0.514 121.797 121.223 0.101 0.000 2.397 45 L HA 0.358 4.699 4.340 0.001 0.000 0.271 45 L C 0.588 177.561 176.870 0.171 0.000 1.148 45 L CA 0.152 55.087 54.840 0.158 0.000 0.825 45 L CB 0.643 42.805 42.059 0.172 0.000 1.117 45 L HN 0.847 nan 8.230 nan 0.000 0.456 46 E N 2.512 122.829 120.200 0.194 0.000 2.241 46 E HA 0.131 4.482 4.350 0.001 0.000 0.263 46 E C -1.533 175.227 176.600 0.265 0.000 0.882 46 E CA -0.804 55.717 56.400 0.202 0.000 0.769 46 E CB 1.130 30.911 29.700 0.135 0.000 1.185 46 E HN 0.481 nan 8.360 nan 0.000 0.415 47 W N 6.191 127.556 121.300 0.109 0.000 2.216 47 W HA 0.172 4.833 4.660 0.001 0.000 0.326 47 W C -0.269 176.320 176.519 0.118 0.000 1.319 47 W CA 0.056 57.465 57.345 0.106 0.000 1.213 47 W CB 0.605 30.109 29.460 0.074 0.000 1.171 47 W HN 0.691 nan 8.180 nan 0.000 0.557 48 L N 4.246 125.185 121.223 -0.475 0.000 2.519 48 L HA 0.562 4.903 4.340 0.001 0.000 0.194 48 L C 0.854 177.286 176.870 -0.730 0.000 1.072 48 L CA 0.360 54.978 54.840 -0.370 0.000 0.845 48 L CB -0.603 41.395 42.059 -0.101 0.000 1.138 48 L HN 0.507 nan 8.230 nan 0.000 0.487 49 A N -0.469 121.682 122.820 -1.115 0.000 2.540 49 A HA 0.700 5.021 4.320 0.001 0.000 0.291 49 A C -1.920 175.244 177.584 -0.699 0.000 1.083 49 A CA -0.316 51.173 52.037 -0.912 0.000 0.650 49 A CB 1.692 20.473 19.000 -0.365 0.000 1.292 49 A HN 0.022 nan 8.150 nan 0.000 0.435 50 I N -0.013 120.308 120.570 -0.416 0.000 2.841 50 I HA 0.716 4.887 4.170 0.001 0.000 0.298 50 I C -1.958 173.924 176.117 -0.392 0.000 1.304 50 I CA -0.815 60.290 61.300 -0.324 0.000 1.019 50 I CB 1.824 39.713 38.000 -0.185 0.000 1.282 50 I HN 0.848 nan 8.210 nan 0.000 0.432 51 I N 5.631 125.935 120.570 -0.443 0.000 2.647 51 I HA 0.500 4.670 4.170 0.001 0.000 0.295 51 I C -1.594 174.251 176.117 -0.453 0.000 1.078 51 I CA -0.376 60.725 61.300 -0.332 0.000 1.048 51 I CB 1.839 39.767 38.000 -0.119 0.000 1.239 51 I HN 0.536 nan 8.210 nan 0.000 0.421 52 Y N 3.256 123.518 120.300 -0.063 0.000 2.568 52 Y HA 0.265 4.815 4.550 0.001 0.000 0.327 52 Y C 1.568 177.441 175.900 -0.044 0.000 1.163 52 Y CA -0.143 57.906 58.100 -0.085 0.000 1.219 52 Y CB 1.599 39.991 38.460 -0.112 0.000 1.308 52 Y HN 0.601 nan 8.280 nan 0.000 0.503 53 S N -0.852 114.925 115.700 0.127 0.000 2.442 53 S HA -0.184 4.287 4.470 0.001 0.000 0.236 53 S C 0.885 175.540 174.600 0.093 0.000 1.007 53 S CA 1.471 59.730 58.200 0.098 0.000 0.965 53 S CB -0.505 62.748 63.200 0.089 0.000 0.773 53 S HN 0.808 nan 8.310 nan 0.000 0.504 54 D N 0.082 120.532 120.400 0.082 0.000 2.328 54 D HA 0.101 4.741 4.640 0.001 0.000 0.226 54 D C 0.378 176.724 176.300 0.076 0.000 1.066 54 D CA 0.526 54.567 54.000 0.067 0.000 0.861 54 D CB -0.657 40.162 40.800 0.032 0.000 0.912 54 D HN 0.339 nan 8.370 nan 0.000 0.521 55 D N -0.662 119.795 120.400 0.096 0.000 3.070 55 D HA -0.200 4.441 4.640 0.001 0.000 0.210 55 D C -0.766 175.592 176.300 0.097 0.000 1.103 55 D CA 0.937 54.990 54.000 0.089 0.000 0.980 55 D CB -1.170 39.674 40.800 0.072 0.000 1.100 55 D HN 0.378 nan 8.370 nan 0.000 0.423 56 D N 0.554 121.035 120.400 0.134 0.000 2.424 56 D HA 0.322 4.963 4.640 0.001 0.000 0.244 56 D C -0.148 176.264 176.300 0.187 0.000 1.134 56 D CA 0.572 54.661 54.000 0.148 0.000 0.881 56 D CB 0.520 41.391 40.800 0.119 0.000 1.191 56 D HN 0.263 nan 8.370 nan 0.000 0.445 57 K N 2.907 123.362 120.400 0.092 0.000 2.477 57 K HA 0.654 4.975 4.320 0.001 0.000 0.255 57 K C -0.476 176.073 176.600 -0.084 0.000 0.952 57 K CA -1.090 55.162 56.287 -0.059 0.000 0.826 57 K CB 2.309 34.708 32.500 -0.167 0.000 1.331 57 K HN 0.187 nan 8.250 nan 0.000 0.437 58 R N 1.467 121.839 120.500 -0.214 0.000 2.698 58 R HA 0.453 4.794 4.340 0.001 0.000 0.275 58 R C -1.415 174.738 176.300 -0.246 0.000 1.001 58 R CA -0.822 55.249 56.100 -0.049 0.000 0.896 58 R CB 1.387 31.828 30.300 0.235 0.000 1.218 58 R HN 0.640 nan 8.270 nan 0.000 0.462 59 Y N -0.861 119.549 120.300 0.183 0.000 2.536 59 Y HA 0.316 4.867 4.550 0.001 0.000 0.347 59 Y C 0.710 176.754 175.900 0.238 0.000 1.000 59 Y CA -0.780 57.378 58.100 0.097 0.000 1.051 59 Y CB 2.045 40.530 38.460 0.043 0.000 1.259 59 Y HN 0.505 nan 8.280 nan 0.000 0.468 60 S N 2.993 118.908 115.700 0.359 0.000 2.525 60 S HA 0.073 4.543 4.470 0.001 0.000 0.285 60 S C -1.774 172.980 174.600 0.256 0.000 1.283 60 S CA -1.029 57.400 58.200 0.381 0.000 1.072 60 S CB 0.532 63.895 63.200 0.272 0.000 0.867 60 S HN 0.455 nan 8.310 nan 0.000 0.492 61 P HA -0.093 nan 4.420 nan 0.000 0.218 61 P C 1.303 178.662 177.300 0.099 0.000 1.148 61 P CA 1.190 64.376 63.100 0.142 0.000 0.822 61 P CB -0.091 31.680 31.700 0.118 0.000 0.784 62 S N -2.125 113.637 115.700 0.103 0.000 2.562 62 S HA 0.061 4.531 4.470 0.001 0.000 0.221 62 S C 1.270 175.904 174.600 0.056 0.000 0.975 62 S CA 0.436 58.679 58.200 0.072 0.000 0.918 62 S CB -0.536 62.709 63.200 0.075 0.000 0.772 62 S HN -0.064 nan 8.310 nan 0.000 0.531 63 L N 2.361 123.622 121.223 0.064 0.000 3.086 63 L HA 0.312 4.653 4.340 0.001 0.000 0.274 63 L C 1.744 178.604 176.870 -0.017 0.000 1.184 63 L CA 0.244 55.102 54.840 0.031 0.000 1.002 63 L CB -0.754 41.335 42.059 0.049 0.000 1.383 63 L HN 0.490 nan 8.230 nan 0.000 0.582 64 N N 0.136 118.829 118.700 -0.010 0.000 2.443 64 N HA -0.182 4.559 4.740 0.001 0.000 0.184 64 N C 1.244 176.634 175.510 -0.202 0.000 1.037 64 N CA 1.766 54.739 53.050 -0.127 0.000 0.896 64 N CB -0.113 38.353 38.487 -0.035 0.000 0.959 64 N HN 0.419 nan 8.380 nan 0.000 0.442 65 T N -2.224 112.263 114.554 -0.112 0.000 3.088 65 T HA 0.165 4.516 4.350 0.001 0.000 0.259 65 T C 1.629 176.257 174.700 -0.119 0.000 1.122 65 T CA 0.240 62.275 62.100 -0.109 0.000 1.095 65 T CB -0.034 68.798 68.868 -0.061 0.000 0.930 65 T HN 0.257 nan 8.240 nan 0.000 0.508 66 R N -0.183 120.246 120.500 -0.120 0.000 2.404 66 R HA 0.474 4.815 4.340 0.001 0.000 0.237 66 R C -0.083 176.134 176.300 -0.139 0.000 0.907 66 R CA -0.128 55.907 56.100 -0.107 0.000 1.063 66 R CB 0.436 30.695 30.300 -0.068 0.000 1.134 66 R HN 0.329 nan 8.270 nan 0.000 0.529 67 L N 0.632 121.731 121.223 -0.207 0.000 2.325 67 L HA 0.495 4.836 4.340 0.001 0.000 0.278 67 L C -0.415 176.273 176.870 -0.303 0.000 1.023 67 L CA -0.544 54.175 54.840 -0.201 0.000 0.811 67 L CB 2.268 44.282 42.059 -0.074 0.000 1.249 67 L HN -0.102 nan 8.230 nan 0.000 0.431 68 T N 3.380 117.893 114.554 -0.068 0.000 2.928 68 T HA 0.522 4.873 4.350 0.001 0.000 0.296 68 T C -0.846 173.954 174.700 0.167 0.000 1.000 68 T CA -0.316 61.820 62.100 0.061 0.000 0.989 68 T CB 1.956 70.816 68.868 -0.015 0.000 1.005 68 T HN 0.397 nan 8.240 nan 0.000 0.442 69 I N 2.370 123.120 120.570 0.299 0.000 2.509 69 I HA 0.761 4.932 4.170 0.001 0.000 0.293 69 I C -0.669 175.508 176.117 0.100 0.000 1.020 69 I CA -0.159 61.213 61.300 0.119 0.000 1.088 69 I CB 1.920 39.932 38.000 0.020 0.000 1.267 69 I HN 0.642 nan 8.210 nan 0.000 0.430 70 T N 6.135 120.743 114.554 0.090 0.000 2.868 70 T HA 0.498 4.849 4.350 0.001 0.000 0.306 70 T C -1.682 173.082 174.700 0.106 0.000 1.224 70 T CA -0.736 61.415 62.100 0.085 0.000 1.012 70 T CB 1.438 70.347 68.868 0.068 0.000 1.221 70 T HN 0.727 nan 8.240 nan 0.000 0.499 71 K N 1.629 122.088 120.400 0.100 0.000 2.375 71 K HA 0.605 4.926 4.320 0.001 0.000 0.249 71 K C -1.459 175.198 176.600 0.096 0.000 0.942 71 K CA -0.939 55.423 56.287 0.125 0.000 0.806 71 K CB 2.081 34.665 32.500 0.140 0.000 1.227 71 K HN 0.427 nan 8.250 nan 0.000 0.430 72 D N 2.800 123.254 120.400 0.089 0.000 2.438 72 D HA 0.126 4.766 4.640 0.001 0.000 0.257 72 D C 0.105 176.429 176.300 0.040 0.000 1.148 72 D CA -0.358 53.670 54.000 0.046 0.000 0.902 72 D CB 1.472 42.280 40.800 0.014 0.000 1.062 72 D HN 0.648 nan 8.370 nan 0.000 0.518 73 T N 0.836 115.430 114.554 0.067 0.000 2.699 73 T HA -0.153 4.198 4.350 0.001 0.000 0.268 73 T C 1.857 176.572 174.700 0.025 0.000 1.036 73 T CA 1.268 63.416 62.100 0.081 0.000 1.147 73 T CB 0.105 69.024 68.868 0.085 0.000 0.862 73 T HN 0.246 nan 8.240 nan 0.000 0.446 74 S N 0.790 116.492 115.700 0.003 0.000 2.428 74 S HA 0.025 4.496 4.470 0.001 0.000 0.230 74 S C 1.816 176.376 174.600 -0.067 0.000 1.014 74 S CA 0.791 58.978 58.200 -0.022 0.000 0.957 74 S CB -0.076 63.117 63.200 -0.011 0.000 0.784 74 S HN 0.517 nan 8.310 nan 0.000 0.499 75 K N 0.741 121.085 120.400 -0.092 0.000 2.374 75 K HA 0.224 4.544 4.320 0.001 0.000 0.196 75 K C -0.389 176.029 176.600 -0.302 0.000 1.023 75 K CA -0.089 56.108 56.287 -0.149 0.000 1.103 75 K CB 0.079 32.514 32.500 -0.109 0.000 0.848 75 K HN 0.271 nan 8.250 nan 0.000 0.528 76 N N 2.323 120.791 118.700 -0.388 0.000 2.708 76 N HA -0.200 4.541 4.740 0.001 0.000 0.255 76 N C -1.338 173.431 175.510 -1.236 0.000 1.046 76 N CA 0.455 52.890 53.050 -1.024 0.000 0.715 76 N CB -0.675 37.161 38.487 -1.085 0.000 0.895 76 N HN 0.275 nan 8.380 nan 0.000 0.545 77 Q N -0.507 119.019 119.800 -0.457 0.000 2.416 77 Q HA 0.755 5.096 4.340 0.001 0.000 0.281 77 Q C -1.190 174.922 176.000 0.187 0.000 1.067 77 Q CA -0.920 54.808 55.803 -0.124 0.000 0.809 77 Q CB 3.012 31.704 28.738 -0.077 0.000 1.418 77 Q HN 0.037 nan 8.270 nan 0.000 0.411 78 V N 1.390 121.474 119.914 0.282 0.000 2.638 78 V HA 0.506 4.627 4.120 0.001 0.000 0.306 78 V C -0.874 175.434 176.094 0.357 0.000 1.052 78 V CA -0.693 61.798 62.300 0.319 0.000 0.885 78 V CB 2.165 34.197 31.823 0.348 0.000 0.999 78 V HN 0.530 nan 8.190 nan 0.000 0.424 79 V N 5.372 125.433 119.914 0.245 0.000 2.555 79 V HA 0.585 4.706 4.120 0.001 0.000 0.302 79 V C -0.728 175.366 176.094 -0.000 0.000 1.038 79 V CA -0.687 61.692 62.300 0.132 0.000 0.887 79 V CB 1.895 33.748 31.823 0.049 0.000 0.991 79 V HN 0.654 nan 8.190 nan 0.000 0.434 80 L N 5.632 126.684 121.223 -0.285 0.000 2.356 80 L HA 0.757 5.098 4.340 0.001 0.000 0.277 80 L C -0.639 176.005 176.870 -0.378 0.000 0.996 80 L CA 0.019 54.562 54.840 -0.494 0.000 0.822 80 L CB 1.833 43.144 42.059 -1.247 0.000 1.256 80 L HN 0.456 nan 8.230 nan 0.000 0.413 81 V N 5.315 125.091 119.914 -0.231 0.000 2.667 81 V HA 0.925 5.045 4.120 0.001 0.000 0.308 81 V C -0.545 175.440 176.094 -0.181 0.000 1.048 81 V CA -0.208 61.979 62.300 -0.188 0.000 0.928 81 V CB 1.970 33.724 31.823 -0.115 0.000 1.004 81 V HN 0.771 nan 8.190 nan 0.000 0.444 82 V N 0.814 120.707 119.914 -0.035 0.000 3.216 82 V HA 0.860 4.981 4.120 0.001 0.000 0.273 82 V C -0.792 175.294 176.094 -0.012 0.000 1.664 82 V CA -0.290 61.997 62.300 -0.022 0.000 1.021 82 V CB 1.395 33.201 31.823 -0.028 0.000 1.250 82 V HN 1.210 nan 8.190 nan 0.000 0.463 83 S N 0.571 116.272 115.700 0.002 0.000 2.661 83 S HA 0.842 5.312 4.470 0.001 0.000 0.285 83 S C -2.492 172.116 174.600 0.013 0.000 1.138 83 S CA -1.222 56.978 58.200 0.000 0.000 0.855 83 S CB 1.940 65.139 63.200 -0.001 0.000 1.136 83 S HN 0.600 nan 8.310 nan 0.000 0.484 84 P HA -0.092 nan 4.420 nan 0.000 0.218 84 P C 1.610 178.926 177.300 0.027 0.000 1.146 84 P CA 1.361 64.468 63.100 0.010 0.000 0.813 84 P CB -0.290 31.401 31.700 -0.016 0.000 0.778 85 V N -3.796 116.133 119.914 0.026 0.000 3.141 85 V HA -0.080 4.041 4.120 0.001 0.000 0.265 85 V C 1.291 177.420 176.094 0.058 0.000 1.126 85 V CA 1.692 64.013 62.300 0.035 0.000 1.141 85 V CB -1.192 30.647 31.823 0.028 0.000 0.743 85 V HN 0.010 nan 8.190 nan 0.000 0.492 86 D N 1.442 121.887 120.400 0.075 0.000 2.349 86 D HA 0.039 4.680 4.640 0.001 0.000 0.224 86 D C 1.314 177.727 176.300 0.189 0.000 1.029 86 D CA 1.095 55.175 54.000 0.133 0.000 0.879 86 D CB 0.181 41.054 40.800 0.121 0.000 0.906 86 D HN 0.699 nan 8.370 nan 0.000 0.528 87 T N -0.543 114.089 114.554 0.131 0.000 2.870 87 T HA 0.498 4.849 4.350 0.001 0.000 0.300 87 T C -0.075 174.696 174.700 0.118 0.000 0.989 87 T CA -0.288 61.905 62.100 0.155 0.000 1.139 87 T CB 1.261 70.204 68.868 0.124 0.000 0.920 87 T HN 0.093 nan 8.240 nan 0.000 0.537 88 A N 3.273 126.175 122.820 0.136 0.000 2.456 88 A HA 0.599 4.919 4.320 0.001 0.000 0.294 88 A C -0.278 177.280 177.584 -0.043 0.000 1.057 88 A CA -1.023 50.997 52.037 -0.030 0.000 0.623 88 A CB 0.480 19.339 19.000 -0.235 0.000 1.338 88 A HN 0.806 nan 8.150 nan 0.000 0.464 89 T N 1.228 115.678 114.554 -0.173 0.000 2.767 89 T HA 0.585 4.936 4.350 0.001 0.000 0.288 89 T C -1.318 173.104 174.700 -0.462 0.000 0.963 89 T CA 0.518 62.473 62.100 -0.241 0.000 1.019 89 T CB -0.015 68.654 68.868 -0.331 0.000 0.923 89 T HN 0.327 nan 8.240 nan 0.000 0.468 90 Y N 2.554 122.717 120.300 -0.229 0.000 2.331 90 Y HA 0.556 5.107 4.550 0.001 0.000 0.338 90 Y C -0.269 175.605 175.900 -0.042 0.000 0.992 90 Y CA -1.103 56.988 58.100 -0.015 0.000 1.121 90 Y CB 0.806 39.346 38.460 0.133 0.000 1.184 90 Y HN 0.548 nan 8.280 nan 0.000 0.469 91 F N 2.297 122.484 119.950 0.396 0.000 2.508 91 F HA 0.618 5.146 4.527 0.001 0.000 0.325 91 F C -0.040 175.702 175.800 -0.096 0.000 1.090 91 F CA -1.106 57.034 58.000 0.233 0.000 0.945 91 F CB 1.260 40.481 39.000 0.368 0.000 1.156 91 F HN 0.505 nan 8.300 nan 0.000 0.463 92 c N 1.108 119.560 118.600 -0.247 0.000 2.454 92 c HA 1.020 5.591 4.570 0.001 0.000 0.336 92 c C -0.333 173.446 174.090 -0.517 0.000 1.189 92 c CA -0.704 55.114 56.329 -0.852 0.000 1.877 92 c CB 0.570 42.273 42.510 -1.346 0.000 2.348 92 c HN 1.132 nan 8.230 nan 0.000 0.508 93 A N 1.127 123.560 122.820 -0.645 0.000 2.594 93 A HA 0.698 5.018 4.320 0.001 0.000 0.295 93 A C -1.149 176.146 177.584 -0.482 0.000 1.071 93 A CA -0.329 51.320 52.037 -0.647 0.000 0.685 93 A CB 0.975 19.165 19.000 -1.350 0.000 1.285 93 A HN 1.206 nan 8.150 nan 0.000 0.405 94 H N 1.646 120.425 119.070 -0.485 0.000 2.487 94 H HA 0.590 5.147 4.556 0.001 0.000 0.333 94 H C -0.574 174.493 175.328 -0.434 0.000 1.114 94 H CA -0.104 55.620 56.048 -0.539 0.000 1.310 94 H CB 0.907 30.291 29.762 -0.629 0.000 1.462 94 H HN 0.732 nan 8.280 nan 0.000 0.516 95 R N 4.785 124.688 120.500 -0.994 0.000 2.476 95 R HA 0.296 4.637 4.340 0.001 0.000 0.305 95 R C -0.450 175.341 176.300 -0.849 0.000 0.965 95 R CA -0.793 54.914 56.100 -0.654 0.000 0.867 95 R CB 1.128 31.205 30.300 -0.370 0.000 1.176 95 R HN 0.743 nan 8.270 nan 0.000 0.447 96 R N 1.430 121.638 120.500 -0.487 0.000 2.694 96 R HA 0.190 4.531 4.340 0.001 0.000 0.268 96 R C 0.519 176.701 176.300 -0.197 0.000 1.061 96 R CA 0.262 56.204 56.100 -0.264 0.000 1.133 96 R CB 0.762 31.039 30.300 -0.039 0.000 1.020 96 R HN 0.721 nan 8.270 nan 0.000 0.475 97 G N 1.802 110.517 108.800 -0.141 0.000 2.531 97 G HA2 0.412 4.373 3.960 0.001 0.000 0.313 97 G HA3 0.412 4.373 3.960 0.001 0.000 0.313 97 G C -2.461 172.415 174.900 -0.041 0.000 1.238 97 G CA -1.382 43.627 45.100 -0.152 0.000 0.994 97 G HN 0.311 nan 8.290 nan 0.000 0.493 98 P HA 0.167 nan 4.420 nan 0.000 0.269 98 P C 0.685 178.068 177.300 0.139 0.000 1.209 98 P CA 0.054 63.209 63.100 0.092 0.000 0.776 98 P CB 0.620 32.418 31.700 0.164 0.000 0.876 99 T N 1.530 116.135 114.554 0.086 0.000 3.400 99 T HA 0.048 4.399 4.350 0.001 0.000 0.254 99 T C 0.644 175.388 174.700 0.074 0.000 1.153 99 T CA 0.653 62.797 62.100 0.073 0.000 1.012 99 T CB -0.624 68.270 68.868 0.044 0.000 0.994 99 T HN 0.198 nan 8.240 nan 0.000 0.555 100 M N 2.940 122.579 119.600 0.065 0.000 2.135 100 M HA 0.180 4.661 4.480 0.001 0.000 0.345 100 M C 0.934 177.319 176.300 0.142 0.000 1.340 100 M CA -1.134 54.147 55.300 -0.031 0.000 1.162 100 M CB 0.780 33.270 32.600 -0.183 0.000 1.570 100 M HN 0.150 nan 8.290 nan 0.000 0.454 101 D N 2.263 122.717 120.400 0.089 0.000 2.249 101 D HA 0.009 4.650 4.640 0.001 0.000 0.205 101 D C 0.127 176.548 176.300 0.201 0.000 0.962 101 D CA 0.613 54.705 54.000 0.153 0.000 0.860 101 D CB 0.397 41.259 40.800 0.103 0.000 0.955 101 D HN 0.308 nan 8.370 nan 0.000 0.505 102 V N 0.225 120.239 119.914 0.167 0.000 2.638 102 V HA 0.422 4.543 4.120 0.001 0.000 0.306 102 V C -1.244 174.960 176.094 0.183 0.000 1.052 102 V CA -1.025 61.383 62.300 0.180 0.000 0.885 102 V CB 1.760 33.602 31.823 0.031 0.000 0.999 102 V HN 0.030 nan 8.190 nan 0.000 0.424 103 W N 1.558 122.839 121.300 -0.032 0.000 2.719 103 W HA 0.784 5.445 4.660 0.001 0.000 0.352 103 W C 0.670 177.206 176.519 0.029 0.000 1.085 103 W CA -0.557 56.768 57.345 -0.034 0.000 1.187 103 W CB 1.631 31.019 29.460 -0.119 0.000 1.417 103 W HN 0.790 nan 8.180 nan 0.000 0.557 104 G N 0.205 109.190 108.800 0.308 0.000 2.580 104 G HA2 0.275 4.236 3.960 0.001 0.000 0.278 104 G HA3 0.275 4.236 3.960 0.001 0.000 0.278 104 G C 0.549 175.675 174.900 0.377 0.000 1.212 104 G CA -0.445 44.813 45.100 0.264 0.000 0.939 104 G HN 0.636 nan 8.290 nan 0.000 0.513 105 Q N -0.617 119.351 119.800 0.280 0.000 2.291 105 Q HA 0.277 4.618 4.340 0.001 0.000 0.205 105 Q C 1.030 177.245 176.000 0.358 0.000 0.970 105 Q CA 0.651 56.621 55.803 0.279 0.000 0.876 105 Q CB -0.145 28.692 28.738 0.166 0.000 0.935 105 Q HN 1.505 nan 8.270 nan 0.000 0.455 106 G N 1.212 110.184 108.800 0.287 0.000 2.788 106 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 106 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 106 G C -1.277 173.601 174.900 -0.036 0.000 1.147 106 G CA -0.291 44.779 45.100 -0.051 0.000 0.755 106 G HN 0.422 nan 8.290 nan 0.000 0.634 107 I N 1.367 121.921 120.570 -0.027 0.000 2.433 107 I HA 0.635 4.805 4.170 0.001 0.000 0.292 107 I C 0.419 176.566 176.117 0.050 0.000 1.001 107 I CA -0.766 60.562 61.300 0.047 0.000 1.119 107 I CB 1.658 39.724 38.000 0.108 0.000 1.289 107 I HN 0.601 nan 8.210 nan 0.000 0.438 108 T N 6.780 121.358 114.554 0.039 0.000 2.761 108 T HA 0.377 4.728 4.350 0.001 0.000 0.296 108 T C -0.342 174.417 174.700 0.097 0.000 0.934 108 T CA -0.263 61.873 62.100 0.060 0.000 1.091 108 T CB 0.924 69.814 68.868 0.036 0.000 0.896 108 T HN 0.307 nan 8.240 nan 0.000 0.515 109 V N 4.118 124.128 119.914 0.160 0.000 2.487 109 V HA 0.484 4.605 4.120 0.001 0.000 0.298 109 V C 0.166 176.354 176.094 0.157 0.000 1.028 109 V CA -0.799 61.584 62.300 0.138 0.000 0.860 109 V CB 2.134 34.020 31.823 0.105 0.000 0.991 109 V HN 0.923 nan 8.190 nan 0.000 0.427 110 T N 5.950 120.588 114.554 0.140 0.000 2.807 110 T HA 0.680 5.031 4.350 0.001 0.000 0.279 110 T C -0.416 174.384 174.700 0.166 0.000 0.993 110 T CA -0.168 62.038 62.100 0.176 0.000 0.970 110 T CB 1.276 70.283 68.868 0.230 0.000 0.950 110 T HN 0.375 nan 8.240 nan 0.000 0.441 111 I N 2.828 123.477 120.570 0.132 0.000 2.328 111 I HA 0.557 4.728 4.170 0.001 0.000 0.287 111 I C 0.161 176.311 176.117 0.056 0.000 1.012 111 I CA -0.028 61.322 61.300 0.082 0.000 1.195 111 I CB 1.380 39.410 38.000 0.049 0.000 1.350 111 I HN 0.525 nan 8.210 nan 0.000 0.464 112 S N 2.701 118.417 115.700 0.028 0.000 2.537 112 S HA 0.305 4.776 4.470 0.001 0.000 0.271 112 S C 0.507 175.000 174.600 -0.178 0.000 1.148 112 S CA -0.369 57.768 58.200 -0.106 0.000 0.868 112 S CB 1.471 64.560 63.200 -0.184 0.000 1.115 112 S HN 0.618 nan 8.310 nan 0.000 0.461 113 S N 1.745 117.322 115.700 -0.206 0.000 2.593 113 S HA 0.183 4.654 4.470 0.001 0.000 0.217 113 S C 0.684 175.133 174.600 -0.252 0.000 0.966 113 S CA -0.067 58.029 58.200 -0.174 0.000 0.914 113 S CB -0.320 62.804 63.200 -0.127 0.000 0.776 113 S HN 0.640 nan 8.310 nan 0.000 0.523 114 T N 3.080 117.352 114.554 -0.470 0.000 2.918 114 T HA 0.390 4.741 4.350 0.001 0.000 0.302 114 T C 0.168 174.578 174.700 -0.483 0.000 1.045 114 T CA -0.063 61.680 62.100 -0.596 0.000 1.114 114 T CB 1.120 69.388 68.868 -1.000 0.000 0.965 114 T HN 0.299 nan 8.240 nan 0.000 0.540 115 S N 1.182 116.754 115.700 -0.213 0.000 2.690 115 S HA 0.376 4.847 4.470 0.001 0.000 0.291 115 S C 0.296 174.993 174.600 0.162 0.000 1.138 115 S CA -0.866 57.330 58.200 -0.007 0.000 1.013 115 S CB 1.089 64.296 63.200 0.011 0.000 1.053 115 S HN 0.719 nan 8.310 nan 0.000 0.539 116 T N 3.049 117.754 114.554 0.252 0.000 2.866 116 T HA 0.120 4.470 4.350 0.001 0.000 0.293 116 T C 0.000 174.860 174.700 0.267 0.000 1.005 116 T CA 0.685 62.983 62.100 0.329 0.000 1.162 116 T CB -0.305 68.697 68.868 0.224 0.000 0.968 116 T HN 0.439 nan 8.240 nan 0.000 0.530 117 K N 2.189 122.791 120.400 0.335 0.000 2.535 117 K HA 0.513 4.834 4.320 0.001 0.000 0.251 117 K C 0.117 176.826 176.600 0.182 0.000 0.942 117 K CA -0.734 55.687 56.287 0.222 0.000 0.798 117 K CB 1.583 34.179 32.500 0.159 0.000 1.267 117 K HN 0.706 nan 8.250 nan 0.000 0.434 118 G N 3.706 112.592 108.800 0.145 0.000 2.569 118 G HA2 0.306 4.267 3.960 0.001 0.000 0.249 118 G HA3 0.306 4.267 3.960 0.001 0.000 0.249 118 G C -2.382 172.517 174.900 -0.002 0.000 1.216 118 G CA -0.893 44.248 45.100 0.069 0.000 0.845 118 G HN 0.446 nan 8.290 nan 0.000 0.568 119 P HA 0.279 nan 4.420 nan 0.000 0.278 119 P C -0.578 176.671 177.300 -0.085 0.000 1.258 119 P CA -0.442 62.643 63.100 -0.025 0.000 0.811 119 P CB 1.601 33.238 31.700 -0.104 0.000 1.063 120 S N 0.126 115.753 115.700 -0.122 0.000 2.451 120 S HA 0.395 4.865 4.470 0.001 0.000 0.301 120 S C -0.193 174.059 174.600 -0.580 0.000 1.116 120 S CA -0.592 57.401 58.200 -0.345 0.000 1.093 120 S CB 0.776 63.805 63.200 -0.286 0.000 1.017 120 S HN 0.183 nan 8.310 nan 0.000 0.482 121 V N 4.678 124.205 119.914 -0.645 0.000 2.398 121 V HA 0.551 4.672 4.120 0.001 0.000 0.286 121 V C -0.893 174.813 176.094 -0.646 0.000 1.026 121 V CA -0.482 61.519 62.300 -0.500 0.000 0.868 121 V CB 0.488 32.155 31.823 -0.260 0.000 0.982 121 V HN 0.779 nan 8.190 nan 0.000 0.443 122 F N 5.614 125.587 119.950 0.037 0.000 2.546 122 F HA 0.618 5.146 4.527 0.001 0.000 0.320 122 F C -2.192 173.645 175.800 0.062 0.000 1.076 122 F CA -2.631 55.396 58.000 0.044 0.000 0.928 122 F CB 2.432 41.459 39.000 0.045 0.000 1.189 122 F HN 0.295 nan 8.300 nan 0.000 0.465 123 P HA 0.244 nan 4.420 nan 0.000 0.279 123 P C -1.124 176.285 177.300 0.181 0.000 1.239 123 P CA -0.152 63.066 63.100 0.197 0.000 0.789 123 P CB 1.541 33.338 31.700 0.162 0.000 0.933 124 L N 2.360 123.689 121.223 0.176 0.000 2.324 124 L HA 0.583 4.924 4.340 0.001 0.000 0.274 124 L C 0.544 177.479 176.870 0.109 0.000 1.012 124 L CA -0.543 54.378 54.840 0.135 0.000 0.859 124 L CB 1.302 43.450 42.059 0.148 0.000 1.224 124 L HN 0.423 nan 8.230 nan 0.000 0.429 136 A N 1.408 124.188 122.820 -0.067 0.000 2.337 136 A HA 1.074 5.395 4.320 0.001 0.000 0.331 136 A C 0.247 177.761 177.584 -0.117 0.000 1.137 136 A CA -0.117 51.875 52.037 -0.076 0.000 0.807 136 A CB 1.046 20.002 19.000 -0.073 0.000 1.250 136 A HN 2.280 nan 8.150 nan 0.000 0.468 137 A N 1.641 124.404 122.820 -0.096 0.000 2.355 137 A HA 0.793 5.113 4.320 0.001 0.000 0.317 137 A C -0.674 176.846 177.584 -0.106 0.000 1.094 137 A CA -0.464 51.507 52.037 -0.110 0.000 0.764 137 A CB 0.900 19.872 19.000 -0.047 0.000 1.230 137 A HN 1.832 nan 8.150 nan 0.000 0.448 138 L N -0.796 120.333 121.223 -0.156 0.000 2.600 138 L HA 1.066 5.406 4.340 0.001 0.000 0.257 138 L C -0.132 176.699 176.870 -0.065 0.000 1.048 138 L CA 0.017 54.807 54.840 -0.084 0.000 0.869 138 L CB 0.735 42.738 42.059 -0.093 0.000 1.482 138 L HN 1.554 nan 8.230 nan 0.000 0.408 139 G N -0.910 107.982 108.800 0.152 0.000 2.427 139 G HA2 0.521 4.482 3.960 0.001 0.000 0.306 139 G HA3 0.521 4.482 3.960 0.001 0.000 0.306 139 G C -2.053 173.139 174.900 0.486 0.000 1.280 139 G CA -0.166 45.178 45.100 0.406 0.000 0.837 139 G HN 0.845 nan 8.290 nan 0.000 0.482 140 c N -0.465 118.410 118.600 0.457 0.000 2.547 140 c HA 0.706 5.277 4.570 0.001 0.000 0.313 140 c C -0.450 173.766 174.090 0.211 0.000 1.191 140 c CA -0.554 55.921 56.329 0.243 0.000 1.474 140 c CB 0.780 43.324 42.510 0.057 0.000 2.081 140 c HN 0.793 nan 8.230 nan 0.000 0.476 141 L N 4.326 125.666 121.223 0.196 0.000 2.255 141 L HA 0.614 4.954 4.340 0.001 0.000 0.289 141 L C -0.496 176.467 176.870 0.155 0.000 1.046 141 L CA 0.252 55.217 54.840 0.209 0.000 0.816 141 L CB 0.927 43.149 42.059 0.272 0.000 1.197 141 L HN 0.526 nan 8.230 nan 0.000 0.427 142 V N 6.118 126.116 119.914 0.140 0.000 2.288 142 V HA 0.371 4.491 4.120 0.001 0.000 0.266 142 V C 0.199 176.426 176.094 0.221 0.000 1.048 142 V CA -0.534 61.819 62.300 0.087 0.000 0.842 142 V CB 0.479 32.315 31.823 0.022 0.000 1.064 142 V HN 0.765 nan 8.190 nan 0.000 0.472 143 K N 3.055 123.566 120.400 0.186 0.000 2.203 143 K HA 0.441 4.762 4.320 0.001 0.000 0.251 143 K C -0.574 176.157 176.600 0.218 0.000 0.944 143 K CA -0.535 55.897 56.287 0.242 0.000 0.829 143 K CB 1.095 33.767 32.500 0.286 0.000 1.125 143 K HN 0.545 nan 8.250 nan 0.000 0.430 144 D N 1.969 122.468 120.400 0.165 0.000 2.828 144 D HA -0.212 4.428 4.640 0.001 0.000 0.241 144 D C -1.288 175.093 176.300 0.135 0.000 1.142 144 D CA 1.302 55.362 54.000 0.100 0.000 0.755 144 D CB -1.394 39.467 40.800 0.101 0.000 1.014 144 D HN 0.513 nan 8.370 nan 0.000 0.420 145 Y N -1.573 118.765 120.300 0.063 0.000 2.602 145 Y HA 0.825 5.376 4.550 0.001 0.000 0.342 145 Y C -0.980 175.055 175.900 0.224 0.000 1.029 145 Y CA -1.761 56.322 58.100 -0.029 0.000 1.080 145 Y CB 1.606 39.856 38.460 -0.351 0.000 1.284 145 Y HN -0.035 nan 8.280 nan 0.000 0.485 146 F N 2.793 122.851 119.950 0.179 0.000 2.669 146 F HA 0.611 5.138 4.527 0.001 0.000 0.315 146 F C -3.072 172.978 175.800 0.416 0.000 1.109 146 F CA -1.788 56.390 58.000 0.296 0.000 1.028 146 F CB 2.353 41.454 39.000 0.167 0.000 1.287 146 F HN 0.470 nan 8.300 nan 0.000 0.452 147 P HA 0.272 nan 4.420 nan 0.000 0.325 147 P C -0.984 176.232 177.300 -0.140 0.000 1.298 147 P CA -0.290 62.336 63.100 -0.789 0.000 0.771 147 P CB 1.304 32.447 31.700 -0.927 0.000 1.389 148 E N 0.230 120.182 120.200 -0.413 0.000 2.408 148 E HA 0.211 4.562 4.350 0.001 0.000 0.259 148 E C -1.739 174.790 176.600 -0.117 0.000 1.110 148 E CA -0.730 55.501 56.400 -0.283 0.000 0.929 148 E CB -0.180 29.241 29.700 -0.466 0.000 0.971 148 E HN 0.436 nan 8.360 nan 0.000 0.438 149 P HA 0.410 nan 4.420 nan 0.000 0.295 149 P C -1.236 176.054 177.300 -0.016 0.000 1.303 149 P CA -0.636 62.439 63.100 -0.043 0.000 0.907 149 P CB 1.822 33.483 31.700 -0.065 0.000 1.322 150 V N -0.477 119.379 119.914 -0.098 0.000 2.962 150 V HA 0.679 4.800 4.120 0.001 0.000 0.313 150 V C -0.802 175.218 176.094 -0.123 0.000 1.099 150 V CA -0.445 61.748 62.300 -0.178 0.000 0.971 150 V CB 2.116 33.627 31.823 -0.519 0.000 1.028 150 V HN 0.920 nan 8.190 nan 0.000 0.430 151 T N 2.645 117.132 114.554 -0.112 0.000 2.856 151 T HA 0.830 5.181 4.350 0.001 0.000 0.283 151 T C -0.991 173.649 174.700 -0.100 0.000 1.008 151 T CA -0.661 61.389 62.100 -0.082 0.000 0.997 151 T CB 1.540 70.367 68.868 -0.069 0.000 0.992 151 T HN 0.720 nan 8.240 nan 0.000 0.454 152 V N 2.851 122.719 119.914 -0.077 0.000 2.577 152 V HA 0.771 4.892 4.120 0.001 0.000 0.303 152 V C -0.026 176.012 176.094 -0.094 0.000 1.042 152 V CA -0.747 61.480 62.300 -0.120 0.000 0.872 152 V CB 1.626 33.401 31.823 -0.079 0.000 0.998 152 V HN 1.301 nan 8.190 nan 0.000 0.423 153 S N 2.784 118.375 115.700 -0.183 0.000 2.667 153 S HA 0.848 5.319 4.470 0.001 0.000 0.292 153 S C -1.774 172.673 174.600 -0.254 0.000 1.126 153 S CA -0.783 57.369 58.200 -0.080 0.000 0.881 153 S CB 2.031 65.210 63.200 -0.035 0.000 1.132 153 S HN 0.512 nan 8.310 nan 0.000 0.492 154 W N 0.752 122.061 121.300 0.014 0.000 2.702 154 W HA 0.547 5.208 4.660 0.001 0.000 0.331 154 W C -0.230 176.309 176.519 0.033 0.000 1.049 154 W CA -0.241 57.127 57.345 0.037 0.000 1.230 154 W CB 0.879 30.372 29.460 0.056 0.000 1.408 154 W HN 0.837 nan 8.180 nan 0.000 0.492 155 N N 1.850 120.677 118.700 0.213 0.000 2.714 155 N HA -0.237 4.504 4.740 0.001 0.000 0.252 155 N C 0.164 175.710 175.510 0.060 0.000 1.014 155 N CA 1.589 54.711 53.050 0.120 0.000 0.735 155 N CB -1.680 36.888 38.487 0.135 0.000 0.924 155 N HN 0.534 nan 8.380 nan 0.000 0.540 156 S N -2.641 113.071 115.700 0.020 0.000 3.533 156 S HA -0.157 4.314 4.470 0.001 0.000 0.347 156 S C 1.429 176.039 174.600 0.016 0.000 1.101 156 S CA 1.863 60.063 58.200 0.000 0.000 1.009 156 S CB -1.474 61.723 63.200 -0.006 0.000 0.916 156 S HN 1.604 nan 8.310 nan 0.000 0.496 157 G N -0.475 108.350 108.800 0.041 0.000 2.234 157 G HA2 -0.142 3.819 3.960 0.001 0.000 0.235 157 G HA3 -0.142 3.819 3.960 0.001 0.000 0.235 157 G C 0.857 175.791 174.900 0.055 0.000 0.997 157 G CA 0.817 45.944 45.100 0.045 0.000 0.623 157 G HN 1.670 nan 8.290 nan 0.000 0.514 158 A N -0.399 122.455 122.820 0.057 0.000 2.119 158 A HA 0.552 4.873 4.320 0.001 0.000 0.217 158 A C 1.202 178.827 177.584 0.069 0.000 1.153 158 A CA 1.329 53.397 52.037 0.051 0.000 0.692 158 A CB 0.047 19.070 19.000 0.038 0.000 0.799 158 A HN 1.025 nan 8.150 nan 0.000 0.458 159 L N 0.852 122.145 121.223 0.116 0.000 2.294 159 L HA 0.342 4.683 4.340 0.001 0.000 0.283 159 L C 0.967 177.903 176.870 0.110 0.000 1.015 159 L CA 0.275 55.191 54.840 0.127 0.000 0.831 159 L CB 1.701 43.887 42.059 0.213 0.000 1.217 159 L HN 0.426 nan 8.230 nan 0.000 0.420 160 T N -1.502 113.077 114.554 0.042 0.000 3.010 160 T HA 0.059 4.410 4.350 0.001 0.000 0.252 160 T C 0.870 175.537 174.700 -0.053 0.000 0.963 160 T CA -0.033 62.075 62.100 0.012 0.000 0.952 160 T CB 0.255 69.131 68.868 0.013 0.000 1.182 160 T HN 0.390 nan 8.240 nan 0.000 0.495 161 S N 0.958 116.624 115.700 -0.057 0.000 2.533 161 S HA 0.449 4.920 4.470 0.001 0.000 0.282 161 S C 1.563 176.064 174.600 -0.165 0.000 1.304 161 S CA 0.691 58.835 58.200 -0.093 0.000 1.063 161 S CB -0.420 62.745 63.200 -0.058 0.000 0.881 161 S HN 1.426 nan 8.310 nan 0.000 0.493 162 G N 3.012 111.675 108.800 -0.229 0.000 2.148 162 G HA2 -0.214 3.746 3.960 0.001 0.000 0.254 162 G HA3 -0.214 3.746 3.960 0.001 0.000 0.254 162 G C 0.059 174.665 174.900 -0.491 0.000 0.981 162 G CA 0.181 45.083 45.100 -0.331 0.000 0.670 162 G HN 0.945 nan 8.290 nan 0.000 0.528 163 V N 0.267 119.911 119.914 -0.449 0.000 2.567 163 V HA 0.594 4.715 4.120 0.001 0.000 0.289 163 V C 0.267 176.074 176.094 -0.479 0.000 1.049 163 V CA -0.345 61.707 62.300 -0.413 0.000 0.969 163 V CB 1.430 33.137 31.823 -0.193 0.000 0.995 163 V HN 0.414 nan 8.190 nan 0.000 0.471 164 H N 1.249 120.226 119.070 -0.155 0.000 3.013 164 H HA 0.415 4.972 4.556 0.001 0.000 0.326 164 H C -0.589 174.578 175.328 -0.267 0.000 0.973 164 H CA -0.451 55.427 56.048 -0.284 0.000 1.369 164 H CB 1.552 31.063 29.762 -0.419 0.000 1.598 164 H HN 0.617 nan 8.280 nan 0.000 0.518 165 T N 4.570 119.072 114.554 -0.085 0.000 2.770 165 T HA 0.241 4.592 4.350 0.001 0.000 0.297 165 T C -0.191 174.457 174.700 -0.088 0.000 0.997 165 T CA -0.567 61.549 62.100 0.026 0.000 0.949 165 T CB 0.041 68.968 68.868 0.098 0.000 0.941 165 T HN 0.216 nan 8.240 nan 0.000 0.457 166 F N 3.799 123.826 119.950 0.129 0.000 2.410 166 F HA 0.376 4.903 4.527 0.001 0.000 0.334 166 F C -1.615 174.243 175.800 0.097 0.000 1.134 166 F CA -2.320 55.738 58.000 0.098 0.000 1.227 166 F CB 0.020 39.074 39.000 0.089 0.000 1.194 166 F HN 0.333 nan 8.300 nan 0.000 0.571 167 P HA 0.141 nan 4.420 nan 0.000 0.266 167 P C -0.867 176.566 177.300 0.222 0.000 1.195 167 P CA -0.220 62.995 63.100 0.192 0.000 0.768 167 P CB 0.454 32.251 31.700 0.163 0.000 0.838 168 A N 2.715 125.659 122.820 0.206 0.000 2.366 168 A HA 0.486 4.806 4.320 0.001 0.000 0.249 168 A C 0.018 177.753 177.584 0.251 0.000 1.084 168 A CA -0.267 51.923 52.037 0.253 0.000 0.794 168 A CB 0.078 19.242 19.000 0.273 0.000 1.034 168 A HN 0.457 nan 8.150 nan 0.000 0.491 169 V N 0.178 120.228 119.914 0.226 0.000 2.555 169 V HA 0.572 4.693 4.120 0.001 0.000 0.302 169 V C -0.120 176.012 176.094 0.065 0.000 1.038 169 V CA -0.877 61.508 62.300 0.142 0.000 0.887 169 V CB 1.356 33.222 31.823 0.072 0.000 0.991 169 V HN 0.808 nan 8.190 nan 0.000 0.434 170 L N 4.146 125.338 121.223 -0.053 0.000 2.325 170 L HA 0.376 4.717 4.340 0.001 0.000 0.284 170 L C 0.571 177.324 176.870 -0.195 0.000 1.089 170 L CA 0.047 54.676 54.840 -0.351 0.000 0.836 170 L CB 1.026 42.884 42.059 -0.336 0.000 1.184 170 L HN 0.877 nan 8.230 nan 0.000 0.444 171 Q N 1.343 121.025 119.800 -0.197 0.000 2.443 171 Q HA 0.026 4.367 4.340 0.001 0.000 0.232 171 Q C 1.340 177.273 176.000 -0.112 0.000 1.026 171 Q CA 0.212 55.948 55.803 -0.113 0.000 0.924 171 Q CB 1.029 29.715 28.738 -0.086 0.000 1.256 171 Q HN 0.785 nan 8.270 nan 0.000 0.519 172 S N -0.526 115.129 115.700 -0.074 0.000 2.442 172 S HA -0.174 4.297 4.470 0.001 0.000 0.236 172 S C 1.702 176.255 174.600 -0.078 0.000 1.007 172 S CA 1.376 59.536 58.200 -0.066 0.000 0.965 172 S CB -0.308 62.865 63.200 -0.046 0.000 0.773 172 S HN 0.659 nan 8.310 nan 0.000 0.504 173 S N 0.292 115.942 115.700 -0.084 0.000 2.522 173 S HA 0.386 4.857 4.470 0.001 0.000 0.227 173 S C 1.691 176.214 174.600 -0.129 0.000 0.986 173 S CA 0.616 58.763 58.200 -0.088 0.000 0.929 173 S CB -0.716 62.443 63.200 -0.069 0.000 0.769 173 S HN 1.564 nan 8.310 nan 0.000 0.529 174 G N 0.407 109.111 108.800 -0.160 0.000 2.176 174 G HA2 -0.178 3.783 3.960 0.001 0.000 0.232 174 G HA3 -0.178 3.783 3.960 0.001 0.000 0.232 174 G C -0.163 174.597 174.900 -0.233 0.000 0.986 174 G CA 0.145 45.114 45.100 -0.217 0.000 0.643 174 G HN 0.521 nan 8.290 nan 0.000 0.522 175 L N -0.081 121.031 121.223 -0.185 0.000 2.334 175 L HA 0.697 5.038 4.340 0.001 0.000 0.273 175 L C 0.496 177.207 176.870 -0.265 0.000 1.013 175 L CA -1.529 53.240 54.840 -0.118 0.000 0.816 175 L CB 1.114 43.141 42.059 -0.053 0.000 1.278 175 L HN 0.070 nan 8.230 nan 0.000 0.431 176 Y N 0.401 120.500 120.300 -0.335 0.000 2.334 176 Y HA 0.449 5.000 4.550 0.001 0.000 0.325 176 Y C 0.616 176.239 175.900 -0.461 0.000 1.308 176 Y CA 0.103 57.884 58.100 -0.532 0.000 1.389 176 Y CB 1.644 39.474 38.460 -1.050 0.000 1.328 176 Y HN 0.483 nan 8.280 nan 0.000 0.532 177 S N 1.647 117.357 115.700 0.016 0.000 2.543 177 S HA 0.702 5.173 4.470 0.001 0.000 0.273 177 S C -2.013 172.736 174.600 0.249 0.000 1.152 177 S CA -0.680 57.622 58.200 0.170 0.000 0.910 177 S CB 0.455 63.721 63.200 0.111 0.000 1.105 177 S HN 0.624 nan 8.310 nan 0.000 0.465 178 L N 1.714 123.123 121.223 0.310 0.000 2.479 178 L HA 1.022 5.363 4.340 0.001 0.000 0.255 178 L C -0.805 176.210 176.870 0.241 0.000 1.026 178 L CA -0.522 54.480 54.840 0.271 0.000 0.842 178 L CB 1.508 43.751 42.059 0.306 0.000 1.444 178 L HN 0.638 nan 8.230 nan 0.000 0.409 179 S N -0.119 115.742 115.700 0.269 0.000 2.542 179 S HA 0.872 5.342 4.470 0.001 0.000 0.293 179 S C -0.671 174.188 174.600 0.433 0.000 1.089 179 S CA -0.384 57.991 58.200 0.291 0.000 0.961 179 S CB 1.534 64.854 63.200 0.200 0.000 1.062 179 S HN 1.098 nan 8.310 nan 0.000 0.483 180 S N 1.281 117.225 115.700 0.406 0.000 2.561 180 S HA 0.742 5.213 4.470 0.001 0.000 0.303 180 S C -0.519 174.390 174.600 0.515 0.000 1.110 180 S CA -0.432 58.050 58.200 0.470 0.000 1.034 180 S CB 0.593 64.083 63.200 0.483 0.000 1.010 180 S HN 1.604 nan 8.310 nan 0.000 0.482 181 V N 2.373 122.486 119.914 0.333 0.000 3.074 181 V HA 1.007 5.128 4.120 0.001 0.000 0.314 181 V C -0.773 175.163 176.094 -0.263 0.000 1.117 181 V CA -0.709 61.649 62.300 0.097 0.000 1.014 181 V CB 1.583 33.519 31.823 0.188 0.000 1.057 181 V HN 0.731 nan 8.190 nan 0.000 0.438 182 V N 0.778 120.398 119.914 -0.490 0.000 2.851 182 V HA 0.683 4.803 4.120 0.001 0.000 0.307 182 V C -0.407 175.425 176.094 -0.437 0.000 1.129 182 V CA 0.210 62.140 62.300 -0.617 0.000 0.932 182 V CB 2.414 33.587 31.823 -1.083 0.000 1.024 182 V HN 1.242 nan 8.190 nan 0.000 0.426 183 T N 5.390 119.745 114.554 -0.331 0.000 2.824 183 T HA 0.769 5.120 4.350 0.001 0.000 0.280 183 T C -0.626 173.928 174.700 -0.244 0.000 0.995 183 T CA 0.016 61.975 62.100 -0.234 0.000 1.009 183 T CB 1.184 69.972 68.868 -0.133 0.000 0.955 183 T HN 1.256 nan 8.240 nan 0.000 0.452 184 V N 2.589 122.368 119.914 -0.225 0.000 3.181 184 V HA 0.794 4.914 4.120 0.001 0.000 0.308 184 V C -3.142 172.894 176.094 -0.095 0.000 1.214 184 V CA -3.077 59.120 62.300 -0.172 0.000 1.053 184 V CB 1.651 33.319 31.823 -0.258 0.000 1.069 184 V HN 0.514 nan 8.190 nan 0.000 0.441 185 P HA 0.303 nan 4.420 nan 0.000 0.276 185 P C 0.858 178.155 177.300 -0.004 0.000 1.243 185 P CA 0.286 63.376 63.100 -0.016 0.000 0.768 185 P CB 1.400 33.102 31.700 0.003 0.000 0.856 186 S N 2.735 118.429 115.700 -0.010 0.000 2.423 186 S HA -0.192 4.279 4.470 0.001 0.000 0.238 186 S C 1.889 176.502 174.600 0.022 0.000 1.028 186 S CA 2.158 60.358 58.200 0.000 0.000 1.000 186 S CB -0.626 62.573 63.200 -0.002 0.000 0.797 186 S HN 0.625 nan 8.310 nan 0.000 0.487 187 S N 0.320 116.034 115.700 0.023 0.000 2.402 187 S HA -0.048 4.423 4.470 0.001 0.000 0.229 187 S C 1.934 176.564 174.600 0.049 0.000 1.021 187 S CA 1.317 59.535 58.200 0.030 0.000 0.974 187 S CB -0.616 62.597 63.200 0.022 0.000 0.800 187 S HN 0.496 nan 8.310 nan 0.000 0.484 188 S N 2.447 118.191 115.700 0.073 0.000 2.356 188 S HA 0.103 4.574 4.470 0.001 0.000 0.223 188 S C 1.106 175.800 174.600 0.156 0.000 1.032 188 S CA 0.645 58.918 58.200 0.122 0.000 1.005 188 S CB -0.905 62.419 63.200 0.206 0.000 0.867 188 S HN 0.492 nan 8.310 nan 0.000 0.449 193 T N 0.133 114.411 114.554 -0.461 0.000 2.928 193 T HA 0.772 5.123 4.350 0.001 0.000 0.284 193 T C -0.773 173.549 174.700 -0.629 0.000 1.008 193 T CA -0.297 61.577 62.100 -0.377 0.000 1.057 193 T CB 0.699 69.483 68.868 -0.141 0.000 1.018 193 T HN 0.436 nan 8.240 nan 0.000 0.493 194 Y N 0.027 120.403 120.300 0.126 0.000 2.329 194 Y HA 0.513 5.064 4.550 0.001 0.000 0.328 194 Y C 0.203 176.273 175.900 0.282 0.000 0.992 194 Y CA -0.907 57.333 58.100 0.233 0.000 1.151 194 Y CB 2.426 41.014 38.460 0.212 0.000 1.150 194 Y HN 0.742 nan 8.280 nan 0.000 0.450 195 T N 2.856 117.634 114.554 0.375 0.000 2.841 195 T HA 0.378 4.729 4.350 0.001 0.000 0.285 195 T C -0.652 173.952 174.700 -0.159 0.000 0.991 195 T CA -0.723 61.447 62.100 0.118 0.000 0.966 195 T CB 0.409 69.296 68.868 0.030 0.000 0.962 195 T HN 0.761 nan 8.240 nan 0.000 0.438 196 c N 3.038 121.301 118.600 -0.562 0.000 2.330 196 c HA 0.697 5.268 4.570 0.001 0.000 0.344 196 c C 0.035 173.808 174.090 -0.528 0.000 1.273 196 c CA -1.239 54.435 56.329 -1.090 0.000 1.879 196 c CB -1.159 40.514 42.510 -1.395 0.000 2.376 196 c HN 0.878 nan 8.230 nan 0.000 0.534 197 N N 2.072 120.504 118.700 -0.446 0.000 2.469 197 N HA 0.559 5.300 4.740 0.001 0.000 0.253 197 N C -0.892 174.475 175.510 -0.239 0.000 0.970 197 N CA -0.447 52.450 53.050 -0.255 0.000 0.940 197 N CB 1.631 40.016 38.487 -0.171 0.000 1.128 197 N HN 0.647 nan 8.380 nan 0.000 0.503 198 V N 2.071 121.864 119.914 -0.201 0.000 2.435 198 V HA 0.420 4.540 4.120 0.001 0.000 0.290 198 V C -0.175 175.841 176.094 -0.130 0.000 1.030 198 V CA -0.836 61.358 62.300 -0.177 0.000 0.881 198 V CB 1.426 33.138 31.823 -0.186 0.000 0.983 198 V HN 0.766 nan 8.190 nan 0.000 0.445 199 N N 1.875 120.504 118.700 -0.117 0.000 2.480 199 N HA 0.316 5.057 4.740 0.001 0.000 0.289 199 N C -1.206 174.267 175.510 -0.061 0.000 1.073 199 N CA -0.551 52.450 53.050 -0.082 0.000 0.885 199 N CB 1.048 39.486 38.487 -0.080 0.000 1.421 199 N HN 0.928 nan 8.380 nan 0.000 0.503 200 H N 4.446 123.425 119.070 -0.151 0.000 2.632 200 H HA 0.201 4.757 4.556 0.001 0.000 0.258 200 H C 0.304 175.580 175.328 -0.088 0.000 1.278 200 H CA -0.325 55.630 56.048 -0.156 0.000 1.352 200 H CB 0.769 30.425 29.762 -0.177 0.000 1.418 200 H HN 0.633 nan 8.280 nan 0.000 0.513 201 K N 2.748 122.976 120.400 -0.287 0.000 2.044 201 K HA -0.128 4.193 4.320 0.001 0.000 0.210 201 K C -0.975 175.443 176.600 -0.303 0.000 1.049 201 K CA 1.549 57.693 56.287 -0.239 0.000 0.927 201 K CB -0.704 31.693 32.500 -0.172 0.000 0.713 201 K HN 0.456 nan 8.250 nan 0.000 0.443 202 P HA -0.180 nan 4.420 nan 0.000 0.218 202 P C 0.937 178.124 177.300 -0.187 0.000 1.146 202 P CA 1.646 64.536 63.100 -0.350 0.000 0.820 202 P CB 0.071 31.512 31.700 -0.432 0.000 0.778 203 S N -3.939 111.649 115.700 -0.187 0.000 2.666 203 S HA 0.127 4.598 4.470 0.001 0.000 0.239 203 S C 0.411 175.027 174.600 0.027 0.000 1.031 203 S CA -0.448 57.784 58.200 0.054 0.000 1.015 203 S CB -0.801 62.573 63.200 0.290 0.000 0.981 203 S HN -0.014 nan 8.310 nan 0.000 0.547 204 N N 1.540 120.218 118.700 -0.037 0.000 2.725 204 N HA -0.116 4.624 4.740 0.001 0.000 0.251 204 N C -1.108 174.402 175.510 0.001 0.000 1.031 204 N CA 1.280 54.314 53.050 -0.027 0.000 0.720 204 N CB -1.896 36.580 38.487 -0.019 0.000 0.930 204 N HN 0.504 nan 8.380 nan 0.000 0.543 205 T N 1.260 115.829 114.554 0.024 0.000 2.772 205 T HA 0.361 4.712 4.350 0.001 0.000 0.288 205 T C 0.437 175.131 174.700 -0.009 0.000 0.994 205 T CA -0.460 61.656 62.100 0.026 0.000 0.951 205 T CB 1.647 70.556 68.868 0.069 0.000 0.933 205 T HN 0.033 nan 8.240 nan 0.000 0.447 206 K N 2.428 122.810 120.400 -0.030 0.000 2.292 206 K HA 0.766 5.086 4.320 0.001 0.000 0.257 206 K C -1.226 175.338 176.600 -0.061 0.000 0.940 206 K CA -0.842 55.415 56.287 -0.051 0.000 0.811 206 K CB 2.391 34.862 32.500 -0.047 0.000 1.120 206 K HN 0.267 nan 8.250 nan 0.000 0.428 207 V N 2.466 122.329 119.914 -0.085 0.000 2.733 207 V HA 0.250 4.371 4.120 0.001 0.000 0.306 207 V C -1.358 174.668 176.094 -0.113 0.000 1.084 207 V CA -0.955 61.288 62.300 -0.095 0.000 0.905 207 V CB 2.259 34.014 31.823 -0.114 0.000 1.010 207 V HN 0.738 nan 8.190 nan 0.000 0.424 208 D N 3.761 124.103 120.400 -0.096 0.000 2.425 208 D HA 0.409 5.050 4.640 0.001 0.000 0.240 208 D C -0.556 175.691 176.300 -0.089 0.000 1.080 208 D CA -0.335 53.603 54.000 -0.104 0.000 0.836 208 D CB 2.422 43.176 40.800 -0.075 0.000 1.125 208 D HN 0.464 nan 8.370 nan 0.000 0.525 209 K N 2.220 122.554 120.400 -0.110 0.000 2.413 209 K HA 0.324 4.645 4.320 0.001 0.000 0.257 209 K C -0.457 176.129 176.600 -0.023 0.000 0.946 209 K CA -0.791 55.459 56.287 -0.062 0.000 0.823 209 K CB 1.965 34.426 32.500 -0.066 0.000 1.109 209 K HN 0.215 nan 8.250 nan 0.000 0.427 210 R N 3.399 123.913 120.500 0.023 0.000 2.340 210 R HA 0.267 4.607 4.340 0.001 0.000 0.300 210 R C -1.140 175.233 176.300 0.122 0.000 1.069 210 R CA -0.413 55.733 56.100 0.077 0.000 0.984 210 R CB 0.859 31.194 30.300 0.059 0.000 1.003 210 R HN 0.340 nan 8.270 nan 0.000 0.459 211 V N 5.387 125.425 119.914 0.207 0.000 2.409 211 V HA 0.304 4.425 4.120 0.001 0.000 0.291 211 V C -0.412 175.813 176.094 0.219 0.000 1.020 211 V CA -0.605 61.828 62.300 0.222 0.000 0.848 211 V CB 1.349 33.357 31.823 0.308 0.000 0.990 211 V HN 0.921 nan 8.190 nan 0.000 0.430 212 E N 4.574 124.868 120.200 0.156 0.000 2.392 212 E HA 0.755 5.105 4.350 0.001 0.000 0.269 212 E C -2.824 173.838 176.600 0.103 0.000 0.924 212 E CA -2.081 54.403 56.400 0.141 0.000 0.784 212 E CB 1.063 30.830 29.700 0.111 0.000 1.292 212 E HN 0.402 nan 8.360 nan 0.000 0.447 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.137 63.100 0.061 0.000 0.800 213 P CB 0.000 31.733 31.700 0.056 0.000 0.726