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 2oqj_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 0.000 176.632 176.600 0.053 0.000 1.382 1 E CA 0.000 56.420 56.400 0.033 0.000 0.976 1 E CB 0.000 29.711 29.700 0.019 0.000 0.812 2 V N 1.295 121.236 119.914 0.044 0.000 2.540 2 V HA 0.190 4.311 4.120 0.001 0.000 0.297 2 V C -0.283 175.863 176.094 0.086 0.000 1.024 2 V CA 0.788 63.130 62.300 0.070 0.000 1.105 2 V CB 0.017 31.770 31.823 -0.117 0.000 0.938 2 V HN 0.385 nan 8.190 nan 0.000 0.482 3 Q N 3.984 123.889 119.800 0.175 0.000 2.379 3 Q HA 0.706 5.047 4.340 0.001 0.000 0.278 3 Q C -1.716 174.381 176.000 0.162 0.000 1.068 3 Q CA -0.852 55.029 55.803 0.130 0.000 0.816 3 Q CB 2.758 31.544 28.738 0.080 0.000 1.387 3 Q HN 0.529 nan 8.270 nan 0.000 0.413 4 L N 0.651 121.941 121.223 0.111 0.000 2.371 4 L HA 0.798 5.139 4.340 0.001 0.000 0.262 4 L C -1.218 175.688 176.870 0.060 0.000 1.006 4 L CA -0.874 54.007 54.840 0.068 0.000 0.818 4 L CB 2.301 44.387 42.059 0.045 0.000 1.354 4 L HN 0.385 nan 8.230 nan 0.000 0.415 5 V N 1.203 121.141 119.914 0.040 0.000 2.655 5 V HA 0.532 4.652 4.120 0.001 0.000 0.301 5 V C -1.190 174.950 176.094 0.077 0.000 1.082 5 V CA -0.227 62.112 62.300 0.065 0.000 0.899 5 V CB 2.043 33.902 31.823 0.059 0.000 1.014 5 V HN 0.814 nan 8.190 nan 0.000 0.429 6 E N 3.678 123.940 120.200 0.103 0.000 2.248 6 E HA 0.824 5.175 4.350 0.001 0.000 0.272 6 E C -0.391 176.277 176.600 0.113 0.000 1.008 6 E CA -0.220 56.267 56.400 0.144 0.000 0.856 6 E CB 1.911 31.738 29.700 0.211 0.000 1.120 6 E HN 0.925 nan 8.360 nan 0.000 0.397 7 S N -0.247 115.518 115.700 0.109 0.000 2.638 7 S HA 0.788 5.259 4.470 0.001 0.000 0.274 7 S C 0.541 175.157 174.600 0.027 0.000 1.157 7 S CA -0.341 57.892 58.200 0.056 0.000 0.826 7 S CB 1.728 64.951 63.200 0.038 0.000 1.139 7 S HN 0.874 nan 8.310 nan 0.000 0.474 8 G N -0.222 108.572 108.800 -0.010 0.000 2.316 8 G HA2 0.067 4.028 3.960 0.001 0.000 0.203 8 G HA3 0.067 4.028 3.960 0.001 0.000 0.203 8 G C 0.682 175.534 174.900 -0.080 0.000 0.999 8 G CA 0.078 45.147 45.100 -0.052 0.000 0.649 8 G HN 1.584 nan 8.290 nan 0.000 0.489 9 G N 0.176 108.939 108.800 -0.063 0.000 2.630 9 G HA2 0.641 4.602 3.960 0.001 0.000 0.236 9 G HA3 0.641 4.602 3.960 0.001 0.000 0.236 9 G C 0.697 175.561 174.900 -0.060 0.000 1.248 9 G CA 1.346 46.403 45.100 -0.072 0.000 0.844 9 G HN 1.764 nan 8.290 nan 0.000 0.588 10 G N -0.875 107.888 108.800 -0.062 0.000 2.367 10 G HA2 0.394 4.355 3.960 0.001 0.000 0.272 10 G HA3 0.394 4.355 3.960 0.001 0.000 0.272 10 G C -1.608 173.260 174.900 -0.053 0.000 1.271 10 G CA -0.972 44.097 45.100 -0.052 0.000 0.893 10 G HN 0.748 nan 8.290 nan 0.000 0.485 11 L N 0.732 121.920 121.223 -0.058 0.000 2.289 11 L HA 0.701 5.042 4.340 0.001 0.000 0.285 11 L C 0.227 177.053 176.870 -0.073 0.000 1.049 11 L CA -0.662 54.141 54.840 -0.061 0.000 0.804 11 L CB 1.657 43.675 42.059 -0.070 0.000 1.195 11 L HN 0.651 nan 8.230 nan 0.000 0.428 12 V N 0.338 120.214 119.914 -0.063 0.000 2.841 12 V HA 0.578 4.699 4.120 0.001 0.000 0.310 12 V C -0.459 175.609 176.094 -0.044 0.000 1.090 12 V CA -1.266 60.999 62.300 -0.057 0.000 0.930 12 V CB 1.669 33.460 31.823 -0.052 0.000 1.014 12 V HN 0.538 nan 8.190 nan 0.000 0.425 13 K N 2.105 122.482 120.400 -0.038 0.000 2.144 13 K HA 0.731 5.052 4.320 0.001 0.000 0.270 13 K C 0.473 177.101 176.600 0.047 0.000 1.005 13 K CA 0.059 56.344 56.287 -0.004 0.000 0.932 13 K CB 1.461 33.953 32.500 -0.012 0.000 1.021 13 K HN 1.107 nan 8.250 nan 0.000 0.462 14 A N 1.461 124.312 122.820 0.052 0.000 2.587 14 A HA 0.292 4.613 4.320 0.001 0.000 0.235 14 A C 1.323 178.948 177.584 0.070 0.000 1.044 14 A CA 1.071 53.142 52.037 0.056 0.000 0.754 14 A CB -0.868 18.164 19.000 0.053 0.000 0.968 14 A HN 0.959 nan 8.150 nan 0.000 0.509 15 G N 1.368 110.201 108.800 0.054 0.000 2.225 15 G HA2 -0.032 3.929 3.960 0.001 0.000 0.254 15 G HA3 -0.032 3.929 3.960 0.001 0.000 0.254 15 G C 1.088 176.013 174.900 0.042 0.000 0.988 15 G CA 0.673 45.802 45.100 0.048 0.000 0.625 15 G HN 2.016 nan 8.290 nan 0.000 0.527 16 G N -0.363 108.466 108.800 0.048 0.000 2.588 16 G HA2 0.574 4.535 3.960 0.001 0.000 0.278 16 G HA3 0.574 4.535 3.960 0.001 0.000 0.278 16 G C 0.015 174.906 174.900 -0.015 0.000 1.307 16 G CA 0.775 45.896 45.100 0.035 0.000 1.016 16 G HN 1.033 nan 8.290 nan 0.000 0.503 17 S N -1.317 114.359 115.700 -0.040 0.000 2.542 17 S HA 0.641 5.112 4.470 0.001 0.000 0.293 17 S C -1.226 173.297 174.600 -0.129 0.000 1.089 17 S CA -0.398 57.744 58.200 -0.098 0.000 0.961 17 S CB 1.846 64.991 63.200 -0.092 0.000 1.062 17 S HN 0.571 nan 8.310 nan 0.000 0.483 18 L N 2.851 123.950 121.223 -0.207 0.000 2.455 18 L HA 0.633 4.973 4.340 0.001 0.000 0.264 18 L C -1.825 174.869 176.870 -0.294 0.000 0.968 18 L CA -0.524 54.180 54.840 -0.226 0.000 0.827 18 L CB 1.521 43.434 42.059 -0.243 0.000 1.317 18 L HN 0.551 nan 8.230 nan 0.000 0.407 19 I N 5.391 125.823 120.570 -0.230 0.000 2.354 19 I HA 0.416 4.586 4.170 0.001 0.000 0.292 19 I C -0.342 175.653 176.117 -0.204 0.000 0.989 19 I CA -0.478 60.689 61.300 -0.222 0.000 1.188 19 I CB 1.203 39.119 38.000 -0.139 0.000 1.342 19 I HN 0.503 nan 8.210 nan 0.000 0.457 20 L N 5.087 126.144 121.223 -0.277 0.000 2.334 20 L HA 0.640 4.980 4.340 0.001 0.000 0.272 20 L C 0.327 177.195 176.870 -0.005 0.000 1.020 20 L CA -0.411 54.293 54.840 -0.226 0.000 0.812 20 L CB 2.054 43.796 42.059 -0.528 0.000 1.264 20 L HN 0.790 nan 8.230 nan 0.000 0.439 21 S N 0.490 116.259 115.700 0.115 0.000 2.569 21 S HA 0.606 5.077 4.470 0.001 0.000 0.280 21 S C -1.163 173.557 174.600 0.198 0.000 1.111 21 S CA -0.799 57.450 58.200 0.081 0.000 0.887 21 S CB 1.956 65.072 63.200 -0.141 0.000 1.095 21 S HN 0.743 nan 8.310 nan 0.000 0.476 22 c N 2.563 121.236 118.600 0.122 0.000 2.432 22 c HA 0.870 5.441 4.570 0.001 0.000 0.334 22 c C 0.572 174.707 174.090 0.076 0.000 1.155 22 c CA 0.366 56.733 56.329 0.063 0.000 1.335 22 c CB -0.082 42.319 42.510 -0.182 0.000 1.964 22 c HN 1.260 nan 8.230 nan 0.000 0.444 23 G N 3.782 112.644 108.800 0.104 0.000 2.461 23 G HA2 0.741 4.702 3.960 0.001 0.000 0.329 23 G HA3 0.741 4.702 3.960 0.001 0.000 0.329 23 G C -0.516 174.283 174.900 -0.168 0.000 1.170 23 G CA 0.015 45.082 45.100 -0.055 0.000 0.935 23 G HN 1.720 nan 8.290 nan 0.000 0.492 24 V N -2.286 117.432 119.914 -0.328 0.000 3.074 24 V HA 0.927 5.047 4.120 0.001 0.000 0.314 24 V C -0.220 175.709 176.094 -0.276 0.000 1.117 24 V CA -0.941 61.171 62.300 -0.314 0.000 1.014 24 V CB 1.745 33.176 31.823 -0.654 0.000 1.057 24 V HN 0.703 nan 8.190 nan 0.000 0.438 25 S N 1.787 117.394 115.700 -0.155 0.000 2.538 25 S HA 0.610 5.081 4.470 0.001 0.000 0.288 25 S C -0.118 174.488 174.600 0.011 0.000 1.108 25 S CA -0.343 57.807 58.200 -0.083 0.000 0.971 25 S CB 1.073 64.264 63.200 -0.015 0.000 1.041 25 S HN 1.084 nan 8.310 nan 0.000 0.483 26 N N 0.780 119.472 118.700 -0.013 0.000 2.782 26 N HA -0.174 4.567 4.740 0.001 0.000 0.251 26 N C -0.630 174.995 175.510 0.191 0.000 1.101 26 N CA 1.732 54.823 53.050 0.069 0.000 0.764 26 N CB -1.815 36.722 38.487 0.084 0.000 1.122 26 N HN 0.641 nan 8.380 nan 0.000 0.561 27 F N -2.253 117.658 119.950 -0.065 0.000 2.713 27 F HA 0.714 5.241 4.527 0.001 0.000 0.311 27 F C -1.105 174.657 175.800 -0.063 0.000 1.141 27 F CA -1.292 56.675 58.000 -0.055 0.000 0.939 27 F CB 1.015 39.968 39.000 -0.078 0.000 1.325 27 F HN -0.296 nan 8.300 nan 0.000 0.453 28 R N 2.980 123.469 120.500 -0.018 0.000 2.338 28 R HA 0.433 4.774 4.340 0.001 0.000 0.317 28 R C 0.964 177.275 176.300 0.018 0.000 0.968 28 R CA -0.393 55.631 56.100 -0.127 0.000 0.849 28 R CB 1.433 31.723 30.300 -0.016 0.000 1.128 28 R HN 1.040 nan 8.270 nan 0.000 0.448 29 I N -0.323 120.155 120.570 -0.153 0.000 2.493 29 I HA -0.186 3.984 4.170 0.001 0.000 0.254 29 I C 1.701 177.902 176.117 0.139 0.000 1.160 29 I CA 1.310 62.633 61.300 0.038 0.000 1.445 29 I CB -0.291 37.650 38.000 -0.098 0.000 1.086 29 I HN 0.430 nan 8.210 nan 0.000 0.433 30 S N 2.005 117.745 115.700 0.068 0.000 2.462 30 S HA -0.085 4.386 4.470 0.001 0.000 0.243 30 S C 1.923 176.565 174.600 0.070 0.000 1.003 30 S CA 0.926 59.162 58.200 0.059 0.000 0.970 30 S CB -0.661 62.556 63.200 0.030 0.000 0.762 30 S HN 0.638 nan 8.310 nan 0.000 0.510 31 A N 0.662 123.555 122.820 0.121 0.000 2.275 31 A HA 0.290 4.611 4.320 0.001 0.000 0.212 31 A C 0.519 177.973 177.584 -0.217 0.000 1.201 31 A CA -0.245 51.781 52.037 -0.018 0.000 0.843 31 A CB -0.117 18.869 19.000 -0.022 0.000 0.873 31 A HN 0.685 nan 8.150 nan 0.000 0.492 32 H N -1.044 118.060 119.070 0.056 0.000 2.768 32 H HA 0.249 4.806 4.556 0.001 0.000 0.371 32 H C -0.825 174.514 175.328 0.018 0.000 1.151 32 H CA -0.535 55.535 56.048 0.036 0.000 1.165 32 H CB 1.461 31.252 29.762 0.048 0.000 1.722 32 H HN 0.025 nan 8.280 nan 0.000 0.543 33 T N 4.240 118.864 114.554 0.116 0.000 2.834 33 T HA 0.129 4.480 4.350 0.001 0.000 0.298 33 T C 0.682 175.386 174.700 0.007 0.000 0.966 33 T CA -0.369 61.774 62.100 0.071 0.000 1.141 33 T CB -0.042 68.874 68.868 0.081 0.000 0.905 33 T HN 0.187 nan 8.240 nan 0.000 0.535 34 M N 3.910 123.489 119.600 -0.036 0.000 2.367 34 M HA 0.429 4.909 4.480 0.001 0.000 0.339 34 M C 0.286 176.452 176.300 -0.223 0.000 1.177 34 M CA -0.628 54.571 55.300 -0.167 0.000 1.068 34 M CB 1.031 33.537 32.600 -0.156 0.000 1.602 34 M HN 0.472 nan 8.290 nan 0.000 0.457 35 N N 1.008 119.447 118.700 -0.435 0.000 2.229 35 N HA 0.453 5.194 4.740 0.001 0.000 0.298 35 N C -1.806 173.400 175.510 -0.507 0.000 1.114 35 N CA -0.384 52.436 53.050 -0.384 0.000 0.776 35 N CB 2.129 40.255 38.487 -0.601 0.000 1.501 35 N HN 0.564 nan 8.380 nan 0.000 0.474 36 W N 0.927 122.112 121.300 -0.193 0.000 2.478 36 W HA 0.576 5.237 4.660 0.001 0.000 0.318 36 W C -0.307 176.149 176.519 -0.104 0.000 1.062 36 W CA -0.531 56.758 57.345 -0.095 0.000 1.210 36 W CB 1.366 30.827 29.460 0.002 0.000 1.325 36 W HN -0.019 nan 8.180 nan 0.000 0.496 37 V N 4.240 124.319 119.914 0.275 0.000 2.876 37 V HA 0.621 4.741 4.120 0.001 0.000 0.312 37 V C -0.350 175.956 176.094 0.353 0.000 1.085 37 V CA -1.394 61.098 62.300 0.320 0.000 0.945 37 V CB 2.087 34.177 31.823 0.445 0.000 1.017 37 V HN 0.565 nan 8.190 nan 0.000 0.428 38 R N 2.867 123.463 120.500 0.160 0.000 2.686 38 R HA 0.747 5.088 4.340 0.001 0.000 0.286 38 R C -0.829 175.525 176.300 0.090 0.000 0.969 38 R CA -0.958 55.076 56.100 -0.111 0.000 0.898 38 R CB 2.343 32.193 30.300 -0.750 0.000 1.183 38 R HN 0.626 nan 8.270 nan 0.000 0.456 39 R N 2.692 123.272 120.500 0.133 0.000 2.229 39 R HA 0.236 4.576 4.340 0.001 0.000 0.332 39 R C 0.011 176.342 176.300 0.051 0.000 0.989 39 R CA -0.630 55.569 56.100 0.164 0.000 0.842 39 R CB 1.360 31.844 30.300 0.306 0.000 1.119 39 R HN 0.645 nan 8.270 nan 0.000 0.456 40 V N 3.062 123.003 119.914 0.045 0.000 2.881 40 V HA 0.321 4.441 4.120 0.001 0.000 0.303 40 V C -1.562 174.557 176.094 0.041 0.000 1.070 40 V CA -1.445 60.875 62.300 0.033 0.000 1.074 40 V CB 1.112 32.955 31.823 0.033 0.000 1.012 40 V HN 0.736 nan 8.190 nan 0.000 0.482 41 P HA -0.110 nan 4.420 nan 0.000 0.218 41 P C 1.591 178.910 177.300 0.032 0.000 1.146 41 P CA 1.984 65.105 63.100 0.035 0.000 0.813 41 P CB -0.196 31.523 31.700 0.032 0.000 0.778 42 G N -0.523 108.295 108.800 0.031 0.000 2.450 42 G HA2 -0.040 3.921 3.960 0.001 0.000 0.220 42 G HA3 -0.040 3.921 3.960 0.001 0.000 0.220 42 G C 1.357 176.273 174.900 0.027 0.000 1.130 42 G CA 1.349 46.466 45.100 0.028 0.000 0.760 42 G HN 0.501 nan 8.290 nan 0.000 0.557 43 G N -1.785 107.035 108.800 0.033 0.000 2.617 43 G HA2 0.084 4.045 3.960 0.001 0.000 0.197 43 G HA3 0.084 4.045 3.960 0.001 0.000 0.197 43 G C 0.742 175.663 174.900 0.034 0.000 1.017 43 G CA 0.226 45.345 45.100 0.031 0.000 0.713 43 G HN 1.104 nan 8.290 nan 0.000 0.481 44 G N -0.139 108.684 108.800 0.038 0.000 2.547 44 G HA2 0.657 4.618 3.960 0.001 0.000 0.291 44 G HA3 0.657 4.618 3.960 0.001 0.000 0.291 44 G C -0.234 174.709 174.900 0.071 0.000 1.211 44 G CA -0.688 44.438 45.100 0.044 0.000 0.950 44 G HN 0.637 nan 8.290 nan 0.000 0.504 45 L N -0.144 121.132 121.223 0.089 0.000 2.325 45 L HA 0.480 4.820 4.340 0.001 0.000 0.278 45 L C -0.007 176.961 176.870 0.164 0.000 1.023 45 L CA -0.530 54.398 54.840 0.146 0.000 0.811 45 L CB 1.966 44.132 42.059 0.180 0.000 1.249 45 L HN 0.461 nan 8.230 nan 0.000 0.431 46 E N 1.348 121.655 120.200 0.177 0.000 2.187 46 E HA 0.142 4.492 4.350 0.001 0.000 0.268 46 E C -1.541 175.226 176.600 0.277 0.000 0.896 46 E CA -0.734 55.782 56.400 0.193 0.000 0.766 46 E CB 2.158 31.923 29.700 0.108 0.000 1.142 46 E HN 0.429 nan 8.360 nan 0.000 0.408 47 W N 4.633 126.033 121.300 0.167 0.000 2.303 47 W HA 0.127 4.787 4.660 0.001 0.000 0.318 47 W C -0.164 176.460 176.519 0.174 0.000 1.362 47 W CA 0.003 57.471 57.345 0.204 0.000 1.234 47 W CB 0.594 30.178 29.460 0.207 0.000 1.248 47 W HN 0.322 nan 8.180 nan 0.000 0.546 48 V N 5.046 124.617 119.914 -0.572 0.000 2.490 48 V HA 0.452 4.573 4.120 0.001 0.000 0.238 48 V C 0.798 176.309 176.094 -0.973 0.000 1.056 48 V CA 1.029 63.034 62.300 -0.492 0.000 1.075 48 V CB -0.716 31.091 31.823 -0.026 0.000 0.746 48 V HN 0.709 nan 8.190 nan 0.000 0.479 49 A N -0.198 121.975 122.820 -1.079 0.000 2.605 49 A HA 0.745 5.066 4.320 0.001 0.000 0.294 49 A C -0.720 176.677 177.584 -0.312 0.000 1.062 49 A CA 0.191 51.772 52.037 -0.760 0.000 0.682 49 A CB 1.712 20.606 19.000 -0.176 0.000 1.278 49 A HN 0.487 nan 8.150 nan 0.000 0.410 50 S N 0.495 116.172 115.700 -0.039 0.000 2.569 50 S HA 0.882 5.353 4.470 0.001 0.000 0.280 50 S C -0.613 173.975 174.600 -0.021 0.000 1.111 50 S CA -0.490 57.797 58.200 0.145 0.000 0.887 50 S CB 1.514 64.984 63.200 0.449 0.000 1.095 50 S HN 1.638 nan 8.310 nan 0.000 0.476 51 I N 0.954 121.534 120.570 0.018 0.000 3.343 51 I HA 0.636 4.807 4.170 0.001 0.000 0.315 51 I C -0.549 175.600 176.117 0.053 0.000 1.153 51 I CA -0.809 60.496 61.300 0.009 0.000 0.952 51 I CB 2.311 40.333 38.000 0.037 0.000 1.287 51 I HN 0.998 nan 8.210 nan 0.000 0.472 52 T N 0.347 114.943 114.554 0.070 0.000 2.856 52 T HA 0.292 4.643 4.350 0.001 0.000 0.292 52 T C 0.515 175.250 174.700 0.058 0.000 0.980 52 T CA 0.291 62.425 62.100 0.057 0.000 1.091 52 T CB 1.044 69.934 68.868 0.037 0.000 0.936 52 T HN 1.269 nan 8.240 nan 0.000 0.503 53 S N 1.801 117.534 115.700 0.054 0.000 3.477 53 S HA -0.296 4.174 4.470 0.001 0.000 0.357 53 S C 0.935 175.574 174.600 0.064 0.000 1.083 53 S CA 0.739 58.971 58.200 0.054 0.000 1.042 53 S CB -2.822 60.405 63.200 0.044 0.000 0.911 53 S HN 1.988 nan 8.310 nan 0.000 0.490 54 S N -2.255 113.488 115.700 0.073 0.000 3.261 54 S HA -0.265 4.206 4.470 0.001 0.000 0.287 54 S C 1.314 175.972 174.600 0.096 0.000 1.281 54 S CA 1.465 59.713 58.200 0.080 0.000 1.053 54 S CB -2.564 60.682 63.200 0.076 0.000 1.251 54 S HN 1.017 nan 8.310 nan 0.000 0.659 55 T N -0.342 114.276 114.554 0.106 0.000 2.699 55 T HA -0.116 4.234 4.350 0.001 0.000 0.268 55 T C 0.384 175.214 174.700 0.217 0.000 1.036 55 T CA 2.051 64.229 62.100 0.130 0.000 1.147 55 T CB -0.103 68.830 68.868 0.109 0.000 0.862 55 T HN 0.631 nan 8.240 nan 0.000 0.446 56 Y N 1.091 121.421 120.300 0.050 0.000 2.470 56 Y HA 0.505 5.056 4.550 0.001 0.000 0.341 56 Y C -1.111 174.817 175.900 0.047 0.000 1.021 56 Y CA -1.813 56.320 58.100 0.054 0.000 1.025 56 Y CB 1.275 39.765 38.460 0.050 0.000 1.266 56 Y HN -0.129 nan 8.280 nan 0.000 0.448 57 R N 3.710 123.891 120.500 -0.531 0.000 2.494 57 R HA 0.457 4.798 4.340 0.001 0.000 0.305 57 R C -1.762 173.960 176.300 -0.962 0.000 0.959 57 R CA -1.025 54.739 56.100 -0.560 0.000 0.864 57 R CB 1.929 32.078 30.300 -0.252 0.000 1.159 57 R HN 0.594 nan 8.270 nan 0.000 0.446 58 D N 1.525 121.456 120.400 -0.782 0.000 2.619 58 D HA 0.376 5.017 4.640 0.001 0.000 0.241 58 D C -1.473 174.571 176.300 -0.426 0.000 1.087 58 D CA -0.437 53.309 54.000 -0.424 0.000 0.851 58 D CB 1.137 41.974 40.800 0.062 0.000 1.474 58 D HN 0.296 nan 8.370 nan 0.000 0.478 59 Y N 0.411 120.800 120.300 0.149 0.000 2.545 59 Y HA 0.656 5.207 4.550 0.001 0.000 0.348 59 Y C 0.516 176.488 175.900 0.121 0.000 1.002 59 Y CA -1.379 56.709 58.100 -0.019 0.000 1.039 59 Y CB 1.806 40.240 38.460 -0.043 0.000 1.271 59 Y HN 0.414 nan 8.280 nan 0.000 0.467 60 A N 1.081 123.960 122.820 0.097 0.000 2.445 60 A HA 0.124 4.445 4.320 0.001 0.000 0.242 60 A C 0.775 178.429 177.584 0.117 0.000 1.075 60 A CA -0.217 51.941 52.037 0.203 0.000 0.777 60 A CB 0.116 19.163 19.000 0.079 0.000 1.013 60 A HN 0.903 nan 8.150 nan 0.000 0.493 61 D N 1.774 122.251 120.400 0.128 0.000 2.158 61 D HA -0.154 4.487 4.640 0.001 0.000 0.197 61 D C 2.126 178.428 176.300 0.002 0.000 0.995 61 D CA 1.993 56.036 54.000 0.071 0.000 0.846 61 D CB -0.228 40.617 40.800 0.076 0.000 0.941 61 D HN 0.667 nan 8.370 nan 0.000 0.456 62 A N 0.232 123.038 122.820 -0.023 0.000 2.070 62 A HA -0.089 4.232 4.320 0.001 0.000 0.220 62 A C 2.163 179.632 177.584 -0.192 0.000 1.159 62 A CA 1.686 53.676 52.037 -0.079 0.000 0.656 62 A CB -0.178 18.784 19.000 -0.064 0.000 0.800 62 A HN 0.265 nan 8.150 nan 0.000 0.453 63 V N -4.149 115.595 119.914 -0.284 0.000 3.477 63 V HA 0.293 4.413 4.120 0.001 0.000 0.297 63 V C 0.556 176.445 176.094 -0.341 0.000 1.433 63 V CA -0.164 61.799 62.300 -0.561 0.000 1.052 63 V CB -0.490 30.612 31.823 -1.203 0.000 0.895 63 V HN 0.288 nan 8.190 nan 0.000 0.438 64 K N 1.461 121.758 120.400 -0.172 0.000 2.451 64 K HA 0.392 4.712 4.320 0.001 0.000 0.280 64 K C 1.294 177.807 176.600 -0.145 0.000 1.020 64 K CA 1.166 57.364 56.287 -0.149 0.000 1.008 64 K CB 0.448 32.944 32.500 -0.007 0.000 0.917 64 K HN 0.780 nan 8.250 nan 0.000 0.478 65 G N 3.950 112.632 108.800 -0.197 0.000 2.217 65 G HA2 -0.271 3.689 3.960 0.001 0.000 0.246 65 G HA3 -0.271 3.689 3.960 0.001 0.000 0.246 65 G C 0.817 175.667 174.900 -0.084 0.000 0.990 65 G CA 0.326 45.354 45.100 -0.119 0.000 0.627 65 G HN 0.718 nan 8.290 nan 0.000 0.522 66 R N -1.461 119.006 120.500 -0.055 0.000 2.412 66 R HA 0.396 4.737 4.340 0.001 0.000 0.212 66 R C 0.011 176.462 176.300 0.253 0.000 0.878 66 R CA 0.025 56.181 56.100 0.095 0.000 1.022 66 R CB 0.534 30.929 30.300 0.159 0.000 1.265 66 R HN 0.241 nan 8.270 nan 0.000 0.620 67 F N 0.746 120.542 119.950 -0.256 0.000 2.470 67 F HA 0.469 4.997 4.527 0.001 0.000 0.329 67 F C 0.181 175.789 175.800 -0.320 0.000 1.072 67 F CA -0.871 56.987 58.000 -0.236 0.000 0.989 67 F CB 2.087 40.999 39.000 -0.147 0.000 1.193 67 F HN -0.314 nan 8.300 nan 0.000 0.481 68 T N 1.780 116.342 114.554 0.014 0.000 2.991 68 T HA 0.423 4.774 4.350 0.001 0.000 0.303 68 T C -1.361 173.458 174.700 0.198 0.000 1.015 68 T CA -0.542 61.624 62.100 0.111 0.000 1.007 68 T CB 1.836 70.712 68.868 0.012 0.000 1.034 68 T HN 0.439 nan 8.240 nan 0.000 0.446 69 V N 3.093 123.222 119.914 0.359 0.000 2.435 69 V HA 0.808 4.929 4.120 0.001 0.000 0.290 69 V C -0.526 175.699 176.094 0.218 0.000 1.030 69 V CA 0.059 62.514 62.300 0.258 0.000 0.881 69 V CB 1.611 33.571 31.823 0.228 0.000 0.983 69 V HN 0.984 nan 8.190 nan 0.000 0.445 70 S N 6.144 121.998 115.700 0.257 0.000 2.634 70 S HA 0.787 5.258 4.470 0.001 0.000 0.296 70 S C -0.886 173.889 174.600 0.292 0.000 1.104 70 S CA -0.908 57.437 58.200 0.241 0.000 0.920 70 S CB 1.900 65.226 63.200 0.210 0.000 1.111 70 S HN 0.970 nan 8.310 nan 0.000 0.493 71 R N 0.444 121.084 120.500 0.233 0.000 2.725 71 R HA 0.676 5.017 4.340 0.001 0.000 0.277 71 R C -2.194 174.230 176.300 0.206 0.000 0.987 71 R CA -0.792 55.429 56.100 0.202 0.000 0.901 71 R CB 1.444 31.815 30.300 0.119 0.000 1.207 71 R HN 0.472 nan 8.270 nan 0.000 0.463 72 D N 1.453 121.974 120.400 0.202 0.000 2.420 72 D HA 0.172 4.813 4.640 0.001 0.000 0.255 72 D C -0.479 175.876 176.300 0.092 0.000 1.185 72 D CA -0.401 53.715 54.000 0.195 0.000 0.904 72 D CB 1.468 42.472 40.800 0.341 0.000 1.102 72 D HN 0.514 nan 8.370 nan 0.000 0.534 73 D N 2.524 122.960 120.400 0.060 0.000 2.183 73 D HA -0.032 4.609 4.640 0.001 0.000 0.203 73 D C 2.032 178.326 176.300 -0.010 0.000 0.969 73 D CA 0.553 54.561 54.000 0.014 0.000 0.842 73 D CB 0.444 41.259 40.800 0.025 0.000 0.957 73 D HN 0.462 nan 8.370 nan 0.000 0.484 74 L N -0.048 121.186 121.223 0.018 0.000 2.156 74 L HA -0.081 4.260 4.340 0.001 0.000 0.208 74 L C 1.760 178.621 176.870 -0.015 0.000 1.095 74 L CA 0.993 55.838 54.840 0.007 0.000 0.770 74 L CB 0.120 42.198 42.059 0.031 0.000 0.914 74 L HN -0.121 nan 8.230 nan 0.000 0.439 75 E N -0.904 119.296 120.200 0.000 0.000 2.526 75 E HA 0.003 4.353 4.350 0.001 0.000 0.208 75 E C -0.703 175.682 176.600 -0.358 0.000 0.997 75 E CA -0.076 56.295 56.400 -0.048 0.000 0.961 75 E CB 0.478 30.296 29.700 0.197 0.000 1.030 75 E HN 0.149 nan 8.360 nan 0.000 0.483 76 D N 0.409 120.630 120.400 -0.299 0.000 2.848 76 D HA -0.226 4.415 4.640 0.001 0.000 0.245 76 D C -1.031 174.848 176.300 -0.702 0.000 1.122 76 D CA 0.833 54.563 54.000 -0.450 0.000 0.769 76 D CB -1.296 39.199 40.800 -0.508 0.000 1.025 76 D HN 0.127 nan 8.370 nan 0.000 0.423 77 F N -0.587 119.283 119.950 -0.133 0.000 2.563 77 F HA 0.539 5.067 4.527 0.001 0.000 0.316 77 F C 0.423 176.084 175.800 -0.232 0.000 1.076 77 F CA -0.892 56.968 58.000 -0.234 0.000 0.921 77 F CB 1.926 40.743 39.000 -0.305 0.000 1.209 77 F HN -0.219 nan 8.300 nan 0.000 0.462 78 V N 2.627 122.497 119.914 -0.073 0.000 2.680 78 V HA 0.488 4.609 4.120 0.001 0.000 0.309 78 V C -1.162 174.916 176.094 -0.025 0.000 1.052 78 V CA -1.127 61.173 62.300 0.001 0.000 0.908 78 V CB 1.792 33.599 31.823 -0.027 0.000 1.001 78 V HN 0.575 nan 8.190 nan 0.000 0.431 79 Y N 3.490 123.996 120.300 0.344 0.000 2.509 79 Y HA 0.790 5.341 4.550 0.001 0.000 0.341 79 Y C -0.369 175.627 175.900 0.159 0.000 1.038 79 Y CA -1.006 57.237 58.100 0.239 0.000 1.089 79 Y CB 2.039 40.543 38.460 0.074 0.000 1.241 79 Y HN 0.518 nan 8.280 nan 0.000 0.468 80 L N 2.622 123.790 121.223 -0.091 0.000 2.446 80 L HA 0.459 4.799 4.340 0.001 0.000 0.268 80 L C -1.098 175.503 176.870 -0.449 0.000 0.975 80 L CA -0.348 54.188 54.840 -0.508 0.000 0.848 80 L CB 1.395 42.560 42.059 -1.490 0.000 1.225 80 L HN 0.656 nan 8.230 nan 0.000 0.410 81 Q N 4.864 124.471 119.800 -0.322 0.000 2.260 81 Q HA 0.771 5.111 4.340 0.001 0.000 0.238 81 Q C -1.095 174.543 176.000 -0.603 0.000 0.948 81 Q CA -0.426 55.165 55.803 -0.353 0.000 0.895 81 Q CB 1.929 30.543 28.738 -0.206 0.000 1.218 81 Q HN 0.639 nan 8.270 nan 0.000 0.470 82 M N 1.022 120.657 119.600 0.059 0.000 2.415 82 M HA 0.325 4.806 4.480 0.001 0.000 0.292 82 M C -1.385 174.960 176.300 0.074 0.000 1.107 82 M CA -0.400 54.952 55.300 0.086 0.000 0.927 82 M CB 2.312 34.936 32.600 0.040 0.000 1.808 82 M HN 0.503 nan 8.290 nan 0.000 0.509 83 R N 0.444 120.997 120.500 0.088 0.000 2.782 83 R HA 0.644 4.985 4.340 0.001 0.000 0.258 83 R C 0.870 177.210 176.300 0.067 0.000 1.055 83 R CA -0.910 55.229 56.100 0.065 0.000 1.065 83 R CB 1.287 31.619 30.300 0.054 0.000 1.172 83 R HN 0.485 nan 8.270 nan 0.000 0.510 84 V N 1.486 121.431 119.914 0.052 0.000 2.407 84 V HA -0.218 3.903 4.120 0.001 0.000 0.248 84 V C 2.000 178.129 176.094 0.059 0.000 1.055 84 V CA 1.924 64.254 62.300 0.050 0.000 1.049 84 V CB -0.692 31.153 31.823 0.038 0.000 0.662 84 V HN 0.829 nan 8.190 nan 0.000 0.455 85 E N -0.086 120.148 120.200 0.056 0.000 2.516 85 E HA -0.179 4.172 4.350 0.001 0.000 0.199 85 E C 0.704 177.353 176.600 0.081 0.000 1.069 85 E CA 0.821 57.254 56.400 0.056 0.000 0.876 85 E CB -0.333 29.390 29.700 0.039 0.000 0.843 85 E HN 0.542 nan 8.360 nan 0.000 0.530 86 D N 1.497 121.968 120.400 0.119 0.000 2.340 86 D HA 0.003 4.644 4.640 0.001 0.000 0.220 86 D C -0.117 176.337 176.300 0.256 0.000 1.039 86 D CA 0.357 54.485 54.000 0.214 0.000 0.866 86 D CB 0.060 41.028 40.800 0.281 0.000 0.913 86 D HN 0.027 nan 8.370 nan 0.000 0.523 87 T N 1.509 116.158 114.554 0.159 0.000 2.784 87 T HA 0.450 4.801 4.350 0.001 0.000 0.291 87 T C 0.224 175.002 174.700 0.130 0.000 0.942 87 T CA 0.015 62.201 62.100 0.143 0.000 1.161 87 T CB 0.620 69.538 68.868 0.083 0.000 0.885 87 T HN 0.131 nan 8.240 nan 0.000 0.534 88 A N 3.808 126.732 122.820 0.173 0.000 2.544 88 A HA 0.631 4.952 4.320 0.001 0.000 0.291 88 A C -1.069 176.561 177.584 0.076 0.000 1.055 88 A CA -0.977 51.088 52.037 0.047 0.000 0.651 88 A CB 0.813 19.721 19.000 -0.153 0.000 1.296 88 A HN 0.712 nan 8.150 nan 0.000 0.431 89 I N 0.989 121.535 120.570 -0.039 0.000 2.441 89 I HA 0.291 4.462 4.170 0.001 0.000 0.287 89 I C -1.050 174.893 176.117 -0.290 0.000 1.049 89 I CA -0.004 61.223 61.300 -0.122 0.000 1.381 89 I CB 0.488 38.359 38.000 -0.215 0.000 1.409 89 I HN 0.536 nan 8.210 nan 0.000 0.523 90 Y N 5.883 126.044 120.300 -0.231 0.000 2.331 90 Y HA 0.443 4.994 4.550 0.001 0.000 0.338 90 Y C -0.607 175.252 175.900 -0.068 0.000 0.976 90 Y CA -0.444 57.631 58.100 -0.041 0.000 1.137 90 Y CB 0.963 39.479 38.460 0.093 0.000 1.172 90 Y HN 0.316 nan 8.280 nan 0.000 0.478 91 Y N 1.811 122.364 120.300 0.422 0.000 2.409 91 Y HA 0.541 5.092 4.550 0.001 0.000 0.339 91 Y C 0.180 176.140 175.900 0.100 0.000 1.033 91 Y CA -1.490 56.797 58.100 0.311 0.000 1.094 91 Y CB 1.103 39.826 38.460 0.438 0.000 1.210 91 Y HN 0.650 nan 8.280 nan 0.000 0.456 92 c N 0.745 119.268 118.600 -0.128 0.000 2.366 92 c HA 1.011 5.581 4.570 0.001 0.000 0.345 92 c C 0.058 173.842 174.090 -0.510 0.000 1.209 92 c CA -0.754 55.155 56.329 -0.701 0.000 2.050 92 c CB 0.116 41.925 42.510 -1.168 0.000 2.359 92 c HN 1.030 nan 8.230 nan 0.000 0.527 93 A N 2.744 125.124 122.820 -0.732 0.000 2.549 93 A HA 0.884 5.205 4.320 0.001 0.000 0.297 93 A C -0.539 176.580 177.584 -0.775 0.000 1.061 93 A CA -0.880 50.618 52.037 -0.899 0.000 0.690 93 A CB 1.134 19.136 19.000 -1.663 0.000 1.287 93 A HN 1.129 nan 8.150 nan 0.000 0.402 94 R N 1.085 121.236 120.500 -0.581 0.000 2.540 94 R HA 0.643 4.984 4.340 0.001 0.000 0.287 94 R C -0.464 175.673 176.300 -0.271 0.000 0.980 94 R CA -0.666 55.190 56.100 -0.406 0.000 0.966 94 R CB 1.309 31.352 30.300 -0.429 0.000 1.106 94 R HN 0.542 nan 8.270 nan 0.000 0.480 95 K N 1.862 122.217 120.400 -0.075 0.000 2.285 95 K HA 0.406 4.726 4.320 0.001 0.000 0.286 95 K C -0.801 175.941 176.600 0.235 0.000 1.072 95 K CA -0.019 56.373 56.287 0.175 0.000 0.913 95 K CB 0.920 33.538 32.500 0.197 0.000 1.067 95 K HN 0.899 nan 8.250 nan 0.000 0.479 96 G N 1.161 110.070 108.800 0.182 0.000 2.340 96 G HA2 0.413 4.374 3.960 0.001 0.000 0.299 96 G HA3 0.413 4.374 3.960 0.001 0.000 0.299 96 G C -1.449 173.502 174.900 0.085 0.000 1.291 96 G CA -0.177 45.023 45.100 0.165 0.000 0.841 96 G HN 0.746 nan 8.290 nan 0.000 0.500 97 S N -1.954 113.782 115.700 0.060 0.000 2.654 97 S HA 0.426 4.897 4.470 0.001 0.000 0.267 97 S C -0.060 174.549 174.600 0.016 0.000 1.151 97 S CA 0.545 58.762 58.200 0.028 0.000 0.873 97 S CB 0.749 63.965 63.200 0.026 0.000 1.181 97 S HN 0.459 nan 8.310 nan 0.000 0.489 98 D N 0.994 121.399 120.400 0.008 0.000 2.103 98 D HA -0.066 4.575 4.640 0.001 0.000 0.190 98 D C 1.614 177.917 176.300 0.006 0.000 0.997 98 D CA 1.583 55.585 54.000 0.004 0.000 0.833 98 D CB -0.206 40.595 40.800 0.002 0.000 0.961 98 D HN 0.512 nan 8.370 nan 0.000 0.447 99 R N -0.787 119.716 120.500 0.004 0.000 2.397 99 R HA 0.110 4.451 4.340 0.001 0.000 0.241 99 R C -0.078 176.221 176.300 -0.001 0.000 0.914 99 R CA -0.366 55.735 56.100 0.001 0.000 1.071 99 R CB 0.376 30.675 30.300 -0.002 0.000 1.116 99 R HN 0.038 nan 8.270 nan 0.000 0.524 100 F N 2.660 122.644 119.950 0.057 0.000 2.502 100 F HA -0.013 4.515 4.527 0.001 0.000 0.361 100 F C 1.397 177.286 175.800 0.147 0.000 1.157 100 F CA -0.984 57.013 58.000 -0.006 0.000 1.096 100 F CB -0.015 38.894 39.000 -0.153 0.000 1.141 100 F HN 0.095 nan 8.300 nan 0.000 0.579 101 D N 1.062 121.589 120.400 0.212 0.000 2.346 101 D HA 0.170 4.811 4.640 0.001 0.000 0.206 101 D C 0.321 176.720 176.300 0.164 0.000 1.001 101 D CA 0.303 54.402 54.000 0.165 0.000 0.871 101 D CB 0.355 41.189 40.800 0.056 0.000 0.943 101 D HN 0.321 nan 8.370 nan 0.000 0.518 102 A N -0.292 122.570 122.820 0.070 0.000 2.422 102 A HA 0.583 4.904 4.320 0.001 0.000 0.302 102 A C -1.973 175.617 177.584 0.010 0.000 1.041 102 A CA -0.827 51.241 52.037 0.052 0.000 0.708 102 A CB 1.247 20.132 19.000 -0.192 0.000 1.257 102 A HN 0.115 nan 8.150 nan 0.000 0.414 103 W N 1.045 122.311 121.300 -0.057 0.000 3.022 103 W HA 0.595 5.256 4.660 0.001 0.000 0.335 103 W C 0.583 177.115 176.519 0.020 0.000 1.133 103 W CA -0.263 57.064 57.345 -0.030 0.000 1.219 103 W CB 1.920 31.347 29.460 -0.055 0.000 1.409 103 W HN 1.062 nan 8.180 nan 0.000 0.507 104 G N 2.312 111.270 108.800 0.264 0.000 2.634 104 G HA2 0.335 4.296 3.960 0.001 0.000 0.255 104 G HA3 0.335 4.296 3.960 0.001 0.000 0.255 104 G C -1.499 173.618 174.900 0.361 0.000 1.205 104 G CA -0.890 44.352 45.100 0.236 0.000 0.884 104 G HN 0.317 nan 8.290 nan 0.000 0.549 105 P HA 0.120 nan 4.420 nan 0.000 0.229 105 P C 0.821 178.322 177.300 0.335 0.000 1.160 105 P CA 1.276 64.541 63.100 0.275 0.000 0.777 105 P CB 0.193 31.989 31.700 0.160 0.000 0.814 106 G N -1.364 107.574 108.800 0.230 0.000 2.674 106 G HA2 0.022 3.983 3.960 0.001 0.000 0.686 106 G HA3 0.022 3.983 3.960 0.001 0.000 0.686 106 G C -1.164 173.720 174.900 -0.027 0.000 1.195 106 G CA -0.498 44.538 45.100 -0.106 0.000 0.776 106 G HN 0.275 nan 8.290 nan 0.000 0.654 107 T N 0.323 114.864 114.554 -0.021 0.000 2.848 107 T HA 0.586 4.937 4.350 0.001 0.000 0.285 107 T C 0.276 175.002 174.700 0.043 0.000 0.995 107 T CA -0.186 61.935 62.100 0.035 0.000 0.970 107 T CB 1.328 70.240 68.868 0.072 0.000 0.976 107 T HN 1.263 nan 8.240 nan 0.000 0.441 108 V N 5.744 125.675 119.914 0.028 0.000 2.508 108 V HA 0.393 4.514 4.120 0.001 0.000 0.281 108 V C 0.063 176.187 176.094 0.050 0.000 1.041 108 V CA -0.275 62.052 62.300 0.045 0.000 1.016 108 V CB 1.171 33.009 31.823 0.025 0.000 0.984 108 V HN 0.701 nan 8.190 nan 0.000 0.478 109 V N 4.375 124.354 119.914 0.109 0.000 2.483 109 V HA 0.586 4.707 4.120 0.001 0.000 0.297 109 V C -0.022 176.122 176.094 0.084 0.000 1.027 109 V CA -0.293 62.040 62.300 0.054 0.000 0.855 109 V CB 2.115 33.918 31.823 -0.033 0.000 0.995 109 V HN 0.963 nan 8.190 nan 0.000 0.424 110 T N 4.516 119.088 114.554 0.030 0.000 2.881 110 T HA 0.713 5.064 4.350 0.001 0.000 0.290 110 T C -1.247 173.460 174.700 0.011 0.000 1.000 110 T CA -0.371 61.749 62.100 0.032 0.000 0.978 110 T CB 1.556 70.436 68.868 0.020 0.000 0.997 110 T HN 0.347 nan 8.240 nan 0.000 0.443 111 V N 5.024 124.953 119.914 0.025 0.000 2.409 111 V HA 0.595 4.716 4.120 0.001 0.000 0.291 111 V C 0.543 176.645 176.094 0.013 0.000 1.020 111 V CA -0.925 61.385 62.300 0.017 0.000 0.848 111 V CB 1.495 33.341 31.823 0.038 0.000 0.990 111 V HN 1.066 nan 8.190 nan 0.000 0.430 112 S N 5.468 121.165 115.700 -0.004 0.000 2.565 112 S HA 0.415 4.886 4.470 0.001 0.000 0.274 112 S C -1.604 173.003 174.600 0.011 0.000 1.309 112 S CA -1.022 57.175 58.200 -0.005 0.000 1.043 112 S CB 1.573 64.755 63.200 -0.031 0.000 0.939 112 S HN 0.511 nan 8.310 nan 0.000 0.504 113 P HA 0.069 nan 4.420 nan 0.000 0.216 113 P C 0.262 177.582 177.300 0.034 0.000 1.153 113 P CA 1.153 64.269 63.100 0.026 0.000 0.848 113 P CB -0.203 31.511 31.700 0.023 0.000 0.787 114 A N 0.301 123.139 122.820 0.030 0.000 2.444 114 A HA 0.227 4.548 4.320 0.001 0.000 0.287 114 A C 1.388 179.015 177.584 0.072 0.000 1.195 114 A CA 0.293 52.359 52.037 0.048 0.000 0.858 114 A CB -0.534 18.488 19.000 0.038 0.000 1.117 114 A HN 0.242 nan 8.150 nan 0.000 0.521 115 S N 1.497 117.260 115.700 0.105 0.000 2.524 115 S HA 0.180 4.650 4.470 0.001 0.000 0.216 115 S C 0.707 175.466 174.600 0.265 0.000 0.987 115 S CA 0.643 58.940 58.200 0.162 0.000 0.909 115 S CB -0.043 63.229 63.200 0.119 0.000 0.781 115 S HN 0.958 nan 8.310 nan 0.000 0.521 116 T N 0.734 115.424 114.554 0.226 0.000 2.956 116 T HA 0.526 4.877 4.350 0.001 0.000 0.312 116 T C -2.031 172.820 174.700 0.251 0.000 1.151 116 T CA -0.718 61.547 62.100 0.275 0.000 1.024 116 T CB 1.857 70.830 68.868 0.175 0.000 1.140 116 T HN 0.288 nan 8.240 nan 0.000 0.473 117 K N 2.795 123.389 120.400 0.324 0.000 2.541 117 K HA 0.632 4.953 4.320 0.001 0.000 0.250 117 K C 0.263 177.006 176.600 0.238 0.000 0.950 117 K CA -0.731 55.696 56.287 0.233 0.000 0.805 117 K CB 1.362 33.971 32.500 0.182 0.000 1.166 117 K HN 0.821 nan 8.250 nan 0.000 0.430 118 G N 4.106 113.011 108.800 0.176 0.000 2.544 118 G HA2 0.264 4.224 3.960 0.001 0.000 0.242 118 G HA3 0.264 4.224 3.960 0.001 0.000 0.242 118 G C -2.367 172.555 174.900 0.036 0.000 1.247 118 G CA -0.840 44.336 45.100 0.127 0.000 0.840 118 G HN 0.444 nan 8.290 nan 0.000 0.578 119 P HA 0.329 nan 4.420 nan 0.000 0.278 119 P C -0.597 176.652 177.300 -0.083 0.000 1.258 119 P CA -0.542 62.535 63.100 -0.039 0.000 0.811 119 P CB 1.607 33.203 31.700 -0.173 0.000 1.063 120 S N -0.017 115.620 115.700 -0.106 0.000 2.475 120 S HA 0.443 4.913 4.470 0.001 0.000 0.298 120 S C -0.254 174.040 174.600 -0.511 0.000 1.119 120 S CA -0.624 57.389 58.200 -0.313 0.000 1.085 120 S CB 0.943 63.973 63.200 -0.284 0.000 1.028 120 S HN 0.192 nan 8.310 nan 0.000 0.489 121 V N 4.283 123.817 119.914 -0.634 0.000 2.357 121 V HA 0.509 4.630 4.120 0.001 0.000 0.284 121 V C -1.193 174.547 176.094 -0.590 0.000 1.018 121 V CA -0.546 61.468 62.300 -0.478 0.000 0.841 121 V CB 0.185 31.853 31.823 -0.258 0.000 0.991 121 V HN 0.740 nan 8.190 nan 0.000 0.437 122 F N 6.002 125.966 119.950 0.024 0.000 2.495 122 F HA 0.687 5.215 4.527 0.001 0.000 0.327 122 F C -2.283 173.545 175.800 0.048 0.000 1.103 122 F CA -3.042 54.978 58.000 0.032 0.000 0.949 122 F CB 1.733 40.753 39.000 0.033 0.000 1.142 122 F HN 0.283 nan 8.300 nan 0.000 0.457 123 P HA 0.317 nan 4.420 nan 0.000 0.282 123 P C -0.830 176.570 177.300 0.167 0.000 1.249 123 P CA -0.378 62.828 63.100 0.178 0.000 0.806 123 P CB 1.021 32.811 31.700 0.149 0.000 0.984 124 L N 1.675 122.995 121.223 0.162 0.000 2.360 124 L HA 0.464 4.805 4.340 0.001 0.000 0.265 124 L C 0.678 177.606 176.870 0.096 0.000 1.066 124 L CA -0.805 54.106 54.840 0.119 0.000 0.929 124 L CB 0.219 42.348 42.059 0.117 0.000 1.306 124 L HN 0.364 nan 8.230 nan 0.000 0.434 125 A N 4.981 127.850 122.820 0.081 0.000 2.488 125 A HA 0.462 4.783 4.320 0.001 0.000 0.249 125 A C -1.986 175.622 177.584 0.040 0.000 1.083 125 A CA -0.870 51.207 52.037 0.067 0.000 0.768 125 A CB -0.421 18.617 19.000 0.063 0.000 1.017 125 A HN 0.399 nan 8.150 nan 0.000 0.496 126 P HA 0.097 nan 4.420 nan 0.000 0.271 126 P C -0.175 177.132 177.300 0.012 0.000 1.216 126 P CA -0.133 62.970 63.100 0.005 0.000 0.776 126 P CB 0.891 32.583 31.700 -0.013 0.000 0.881 127 S N 1.119 116.822 115.700 0.005 0.000 2.414 127 S HA 0.104 4.575 4.470 0.001 0.000 0.290 127 S C 1.536 176.140 174.600 0.007 0.000 1.160 127 S CA -0.181 58.023 58.200 0.007 0.000 1.069 127 S CB -0.421 62.780 63.200 0.003 0.000 1.012 127 S HN 0.492 nan 8.310 nan 0.000 0.510 128 S N 4.068 119.775 115.700 0.012 0.000 2.481 128 S HA 0.109 4.579 4.470 0.001 0.000 0.231 128 S C 0.718 175.324 174.600 0.010 0.000 0.996 128 S CA 0.459 58.668 58.200 0.014 0.000 0.942 128 S CB -0.006 63.206 63.200 0.020 0.000 0.768 128 S HN 0.543 nan 8.310 nan 0.000 0.520 129 K N 1.855 122.259 120.400 0.008 0.000 2.701 129 K HA 0.354 4.675 4.320 0.001 0.000 0.212 129 K C -1.129 175.473 176.600 0.003 0.000 1.035 129 K CA -0.007 56.283 56.287 0.006 0.000 1.048 129 K CB 1.295 33.798 32.500 0.006 0.000 1.234 129 K HN 0.486 nan 8.250 nan 0.000 0.540 134 S N -0.574 115.126 115.700 -0.001 0.000 3.381 134 S HA -0.080 4.391 4.470 0.001 0.000 0.636 134 S C 0.819 175.420 174.600 0.001 0.000 2.614 134 S CA 0.998 59.198 58.200 0.001 0.000 2.810 134 S CB -1.283 61.918 63.200 0.000 0.000 0.331 134 S HN 1.716 nan 8.310 nan 0.000 1.788 135 G N 0.765 109.567 108.800 0.002 0.000 3.458 135 G HA2 0.523 4.484 3.960 0.001 0.000 0.256 135 G HA3 0.523 4.484 3.960 0.001 0.000 0.256 135 G C 0.646 175.547 174.900 0.002 0.000 0.938 135 G CA 0.598 45.700 45.100 0.004 0.000 1.890 135 G HN 1.108 nan 8.290 nan 0.000 0.639 136 G N 0.138 108.937 108.800 -0.001 0.000 2.446 136 G HA2 0.408 4.369 3.960 0.001 0.000 0.202 136 G HA3 0.408 4.369 3.960 0.001 0.000 0.202 136 G C 0.022 174.917 174.900 -0.009 0.000 1.842 136 G CA 0.070 45.167 45.100 -0.004 0.000 0.703 136 G HN 0.393 nan 8.290 nan 0.000 0.731 137 T N 0.870 115.416 114.554 -0.014 0.000 2.848 137 T HA 0.726 5.077 4.350 0.001 0.000 0.285 137 T C -0.550 174.132 174.700 -0.031 0.000 0.995 137 T CA -0.069 62.016 62.100 -0.025 0.000 0.970 137 T CB 1.864 70.717 68.868 -0.025 0.000 0.976 137 T HN 0.642 nan 8.240 nan 0.000 0.441 138 A N 2.052 124.843 122.820 -0.049 0.000 2.356 138 A HA 0.974 5.295 4.320 0.001 0.000 0.323 138 A C -0.474 177.052 177.584 -0.097 0.000 1.119 138 A CA -0.960 51.042 52.037 -0.059 0.000 0.790 138 A CB 1.230 20.198 19.000 -0.052 0.000 1.273 138 A HN 1.116 nan 8.150 nan 0.000 0.452 139 A N 0.764 123.532 122.820 -0.086 0.000 2.365 139 A HA 0.810 5.131 4.320 0.001 0.000 0.318 139 A C -0.743 176.774 177.584 -0.111 0.000 1.091 139 A CA -0.431 51.541 52.037 -0.108 0.000 0.763 139 A CB 0.683 19.651 19.000 -0.053 0.000 1.248 139 A HN 1.997 nan 8.150 nan 0.000 0.442 140 L N -0.607 120.512 121.223 -0.173 0.000 2.491 140 L HA 1.092 5.433 4.340 0.001 0.000 0.254 140 L C -0.010 176.798 176.870 -0.103 0.000 1.048 140 L CA -0.031 54.739 54.840 -0.118 0.000 0.855 140 L CB 1.390 43.359 42.059 -0.149 0.000 1.466 140 L HN 1.411 nan 8.230 nan 0.000 0.409 141 G N -1.356 107.509 108.800 0.109 0.000 2.489 141 G HA2 0.553 4.514 3.960 0.001 0.000 0.305 141 G HA3 0.553 4.514 3.960 0.001 0.000 0.305 141 G C -1.929 173.250 174.900 0.465 0.000 1.311 141 G CA -0.326 44.987 45.100 0.355 0.000 0.813 141 G HN 0.837 nan 8.290 nan 0.000 0.480 142 c N -0.625 118.248 118.600 0.456 0.000 2.493 142 c HA 0.790 5.361 4.570 0.001 0.000 0.326 142 c C -0.393 173.813 174.090 0.193 0.000 1.200 142 c CA -0.507 55.958 56.329 0.226 0.000 1.739 142 c CB 0.912 43.446 42.510 0.040 0.000 2.300 142 c HN 0.764 nan 8.230 nan 0.000 0.500 143 L N 3.395 124.717 121.223 0.164 0.000 2.298 143 L HA 0.659 4.999 4.340 0.001 0.000 0.284 143 L C -0.677 176.273 176.870 0.134 0.000 1.013 143 L CA 0.116 55.062 54.840 0.176 0.000 0.824 143 L CB 1.152 43.345 42.059 0.223 0.000 1.221 143 L HN 0.529 nan 8.230 nan 0.000 0.418 144 V N 5.835 125.820 119.914 0.118 0.000 2.334 144 V HA 0.431 4.551 4.120 0.001 0.000 0.267 144 V C 0.213 176.433 176.094 0.210 0.000 1.040 144 V CA -0.556 61.788 62.300 0.074 0.000 0.866 144 V CB 0.653 32.464 31.823 -0.020 0.000 1.019 144 V HN 0.665 nan 8.190 nan 0.000 0.468 145 K N 2.833 123.346 120.400 0.187 0.000 2.207 145 K HA 0.396 4.716 4.320 0.001 0.000 0.255 145 K C -0.756 175.975 176.600 0.219 0.000 0.941 145 K CA -0.715 55.715 56.287 0.238 0.000 0.825 145 K CB 1.439 34.120 32.500 0.302 0.000 1.119 145 K HN 0.711 nan 8.250 nan 0.000 0.430 146 D N 2.043 122.541 120.400 0.163 0.000 2.956 146 D HA -0.214 4.427 4.640 0.001 0.000 0.240 146 D C -1.043 175.341 176.300 0.141 0.000 1.141 146 D CA 1.117 55.171 54.000 0.090 0.000 0.820 146 D CB -1.396 39.453 40.800 0.082 0.000 0.988 146 D HN 0.451 nan 8.370 nan 0.000 0.417 147 Y N -1.300 119.033 120.300 0.054 0.000 2.499 147 Y HA 0.785 5.336 4.550 0.001 0.000 0.347 147 Y C -1.263 174.782 175.900 0.242 0.000 0.987 147 Y CA -1.785 56.312 58.100 -0.005 0.000 1.044 147 Y CB 1.630 39.911 38.460 -0.299 0.000 1.245 147 Y HN -0.013 nan 8.280 nan 0.000 0.461 148 F N 5.407 125.475 119.950 0.196 0.000 2.588 148 F HA 0.710 5.238 4.527 0.001 0.000 0.314 148 F C -2.818 173.209 175.800 0.379 0.000 1.134 148 F CA -2.214 55.950 58.000 0.273 0.000 0.961 148 F CB 2.499 41.566 39.000 0.113 0.000 1.239 148 F HN 0.434 nan 8.300 nan 0.000 0.448 149 P HA 0.309 nan 4.420 nan 0.000 0.346 149 P C -1.058 176.256 177.300 0.024 0.000 1.325 149 P CA -0.097 62.699 63.100 -0.507 0.000 0.803 149 P CB 1.109 32.343 31.700 -0.777 0.000 1.856 150 E N -0.463 119.598 120.200 -0.232 0.000 2.250 150 E HA 0.426 4.776 4.350 0.001 0.000 0.265 150 E C -1.878 174.687 176.600 -0.059 0.000 1.033 150 E CA -1.476 54.849 56.400 -0.127 0.000 0.888 150 E CB 0.038 29.501 29.700 -0.395 0.000 1.151 150 E HN 0.422 nan 8.360 nan 0.000 0.412 151 P HA 0.368 nan 4.420 nan 0.000 0.307 151 P C -1.147 176.194 177.300 0.068 0.000 1.307 151 P CA -0.634 62.477 63.100 0.019 0.000 0.814 151 P CB 0.928 32.611 31.700 -0.030 0.000 1.311 152 V N -0.461 119.432 119.914 -0.036 0.000 2.604 152 V HA 0.395 4.516 4.120 0.001 0.000 0.305 152 V C -0.184 175.852 176.094 -0.097 0.000 1.043 152 V CA -0.301 61.913 62.300 -0.143 0.000 0.888 152 V CB 1.990 33.506 31.823 -0.512 0.000 0.995 152 V HN 0.568 nan 8.190 nan 0.000 0.429 153 T N 4.454 118.956 114.554 -0.087 0.000 2.767 153 T HA 0.673 5.024 4.350 0.001 0.000 0.284 153 T C -0.229 174.417 174.700 -0.089 0.000 0.973 153 T CA -0.205 61.854 62.100 -0.069 0.000 0.996 153 T CB 1.363 70.197 68.868 -0.058 0.000 0.927 153 T HN 0.389 nan 8.240 nan 0.000 0.456 163 S N -0.151 115.563 115.700 0.025 0.000 3.533 163 S HA -0.167 4.304 4.470 0.001 0.000 0.347 163 S C 1.269 175.879 174.600 0.017 0.000 1.101 163 S CA 1.810 60.012 58.200 0.003 0.000 1.009 163 S CB -1.315 61.883 63.200 -0.004 0.000 0.916 163 S HN 1.151 nan 8.310 nan 0.000 0.496 164 G N -0.834 107.991 108.800 0.042 0.000 2.176 164 G HA2 -0.159 3.802 3.960 0.001 0.000 0.253 164 G HA3 -0.159 3.802 3.960 0.001 0.000 0.253 164 G C 0.827 175.758 174.900 0.052 0.000 0.979 164 G CA 0.929 46.057 45.100 0.046 0.000 0.641 164 G HN 1.590 nan 8.290 nan 0.000 0.530 165 A N -0.757 122.099 122.820 0.060 0.000 1.930 165 A HA 0.551 4.872 4.320 0.001 0.000 0.215 165 A C 1.337 178.959 177.584 0.064 0.000 1.176 165 A CA 1.591 53.658 52.037 0.050 0.000 0.632 165 A CB 0.016 19.040 19.000 0.040 0.000 0.819 165 A HN 1.288 nan 8.150 nan 0.000 0.445 166 L N 1.694 122.981 121.223 0.108 0.000 2.282 166 L HA 0.347 4.688 4.340 0.001 0.000 0.287 166 L C 1.023 177.946 176.870 0.088 0.000 1.075 166 L CA 0.889 55.794 54.840 0.109 0.000 0.839 166 L CB 0.842 43.009 42.059 0.180 0.000 1.219 166 L HN 0.329 nan 8.230 nan 0.000 0.434 167 T N -1.043 113.530 114.554 0.031 0.000 2.964 167 T HA 0.160 4.511 4.350 0.001 0.000 0.249 167 T C 0.859 175.527 174.700 -0.053 0.000 1.000 167 T CA 0.179 62.281 62.100 0.004 0.000 0.992 167 T CB 0.008 68.878 68.868 0.003 0.000 1.087 167 T HN 0.445 nan 8.240 nan 0.000 0.489 168 S N 0.955 116.622 115.700 -0.056 0.000 2.499 168 S HA 0.565 5.036 4.470 0.001 0.000 0.275 168 S C 0.725 175.243 174.600 -0.137 0.000 1.257 168 S CA 0.592 58.741 58.200 -0.086 0.000 1.050 168 S CB -0.446 62.722 63.200 -0.054 0.000 0.937 168 S HN 1.242 nan 8.310 nan 0.000 0.490 172 H N 1.612 120.591 119.070 -0.152 0.000 2.823 172 H HA 0.503 5.060 4.556 0.001 0.000 0.332 172 H C -0.711 174.468 175.328 -0.248 0.000 0.980 172 H CA -0.393 55.492 56.048 -0.271 0.000 1.286 172 H CB 2.266 31.760 29.762 -0.447 0.000 1.541 172 H HN 0.623 nan 8.280 nan 0.000 0.521 173 T N 4.653 119.162 114.554 -0.075 0.000 2.744 173 T HA 0.288 4.639 4.350 0.001 0.000 0.291 173 T C 0.356 175.005 174.700 -0.085 0.000 0.957 173 T CA -0.434 61.675 62.100 0.014 0.000 1.002 173 T CB 0.228 69.139 68.868 0.071 0.000 0.919 173 T HN 0.170 nan 8.240 nan 0.000 0.468 174 F N 3.552 123.569 119.950 0.111 0.000 2.375 174 F HA 0.380 4.908 4.527 0.001 0.000 0.333 174 F C -1.651 174.195 175.800 0.078 0.000 1.104 174 F CA -2.379 55.672 58.000 0.084 0.000 1.149 174 F CB 0.185 39.231 39.000 0.078 0.000 1.190 174 F HN 0.347 nan 8.300 nan 0.000 0.533 175 P HA 0.062 nan 4.420 nan 0.000 0.265 175 P C -0.812 176.598 177.300 0.183 0.000 1.187 175 P CA -0.126 63.074 63.100 0.166 0.000 0.766 175 P CB 0.327 32.108 31.700 0.136 0.000 0.820 176 A N 3.017 125.929 122.820 0.153 0.000 2.425 176 A HA 0.340 4.661 4.320 0.001 0.000 0.242 176 A C -0.159 177.525 177.584 0.166 0.000 1.077 176 A CA -0.000 52.147 52.037 0.183 0.000 0.781 176 A CB 0.133 19.226 19.000 0.154 0.000 1.020 176 A HN 0.388 nan 8.150 nan 0.000 0.494 177 V N 2.520 122.538 119.914 0.173 0.000 2.540 177 V HA 0.315 4.436 4.120 0.001 0.000 0.302 177 V C -0.548 175.622 176.094 0.128 0.000 1.035 177 V CA -0.563 61.816 62.300 0.131 0.000 0.873 177 V CB 1.541 33.410 31.823 0.077 0.000 0.992 177 V HN 0.805 nan 8.190 nan 0.000 0.428 178 L N 5.688 126.970 121.223 0.099 0.000 2.283 178 L HA 0.431 4.771 4.340 0.001 0.000 0.287 178 L C 0.265 177.093 176.870 -0.071 0.000 1.073 178 L CA 0.550 55.367 54.840 -0.037 0.000 0.822 178 L CB 0.794 42.836 42.059 -0.029 0.000 1.186 178 L HN 0.711 nan 8.230 nan 0.000 0.436 179 Q N 2.283 122.016 119.800 -0.112 0.000 2.256 179 Q HA 0.446 4.786 4.340 0.001 0.000 0.232 179 Q C 0.506 176.445 176.000 -0.101 0.000 0.965 179 Q CA -0.429 55.325 55.803 -0.083 0.000 0.908 179 Q CB 0.903 29.598 28.738 -0.072 0.000 1.209 179 Q HN 0.823 nan 8.270 nan 0.000 0.489 183 G N 1.394 110.078 108.800 -0.193 0.000 2.175 183 G HA2 -0.170 3.790 3.960 0.001 0.000 0.244 183 G HA3 -0.170 3.790 3.960 0.001 0.000 0.244 183 G C -0.185 174.501 174.900 -0.356 0.000 0.982 183 G CA 0.359 45.298 45.100 -0.269 0.000 0.641 183 G HN 0.600 nan 8.290 nan 0.000 0.527 184 L N 0.073 121.118 121.223 -0.296 0.000 2.352 184 L HA 0.679 5.020 4.340 0.001 0.000 0.269 184 L C 0.703 177.322 176.870 -0.418 0.000 1.034 184 L CA -1.646 53.022 54.840 -0.286 0.000 0.806 184 L CB 0.254 42.233 42.059 -0.132 0.000 1.244 184 L HN 0.136 nan 8.230 nan 0.000 0.447 185 Y N -0.168 119.927 120.300 -0.342 0.000 2.374 185 Y HA 0.515 5.066 4.550 0.001 0.000 0.322 185 Y C 0.743 176.337 175.900 -0.509 0.000 1.275 185 Y CA -0.219 57.568 58.100 -0.521 0.000 1.307 185 Y CB 1.460 39.422 38.460 -0.831 0.000 1.282 185 Y HN 0.556 nan 8.280 nan 0.000 0.509 186 S N 1.911 117.615 115.700 0.006 0.000 2.626 186 S HA 0.636 5.107 4.470 0.001 0.000 0.275 186 S C -1.831 172.925 174.600 0.259 0.000 1.175 186 S CA -0.713 57.604 58.200 0.195 0.000 0.982 186 S CB 0.160 63.428 63.200 0.113 0.000 1.093 186 S HN 0.602 nan 8.310 nan 0.000 0.472 187 L N 2.343 123.770 121.223 0.341 0.000 2.327 187 L HA 1.050 5.390 4.340 0.001 0.000 0.258 187 L C -0.475 176.525 176.870 0.217 0.000 1.024 187 L CA -0.581 54.413 54.840 0.258 0.000 0.825 187 L CB 1.744 43.969 42.059 0.277 0.000 1.386 187 L HN 0.557 nan 8.230 nan 0.000 0.417 188 S N -0.234 115.603 115.700 0.229 0.000 2.542 188 S HA 0.836 5.306 4.470 0.001 0.000 0.293 188 S C -0.574 174.262 174.600 0.394 0.000 1.089 188 S CA -0.504 57.843 58.200 0.244 0.000 0.961 188 S CB 1.528 64.819 63.200 0.151 0.000 1.062 188 S HN 0.979 nan 8.310 nan 0.000 0.483 189 S N 1.361 117.281 115.700 0.368 0.000 2.605 189 S HA 0.676 5.147 4.470 0.001 0.000 0.308 189 S C -0.381 174.505 174.600 0.477 0.000 1.113 189 S CA -0.504 57.956 58.200 0.432 0.000 1.049 189 S CB 0.306 63.751 63.200 0.408 0.000 1.001 189 S HN 1.402 nan 8.310 nan 0.000 0.480 190 V N 2.739 122.854 119.914 0.335 0.000 3.103 190 V HA 1.015 5.136 4.120 0.001 0.000 0.318 190 V C -0.464 175.515 176.094 -0.191 0.000 1.114 190 V CA -0.677 61.697 62.300 0.123 0.000 1.020 190 V CB 1.588 33.536 31.823 0.208 0.000 1.085 190 V HN 0.721 nan 8.190 nan 0.000 0.446 191 V N 1.420 121.106 119.914 -0.380 0.000 2.924 191 V HA 0.710 4.831 4.120 0.001 0.000 0.300 191 V C -0.293 175.585 176.094 -0.360 0.000 1.227 191 V CA 0.479 62.488 62.300 -0.485 0.000 0.954 191 V CB 2.583 33.879 31.823 -0.879 0.000 1.055 191 V HN 1.474 nan 8.190 nan 0.000 0.429 192 T N 3.718 118.122 114.554 -0.250 0.000 2.795 192 T HA 0.824 5.175 4.350 0.001 0.000 0.282 192 T C -0.404 174.174 174.700 -0.202 0.000 0.980 192 T CA -0.296 61.692 62.100 -0.187 0.000 1.012 192 T CB 1.299 70.113 68.868 -0.091 0.000 0.936 192 T HN 1.563 nan 8.240 nan 0.000 0.457 193 V N -0.764 119.032 119.914 -0.198 0.000 3.078 193 V HA 0.792 4.913 4.120 0.001 0.000 0.311 193 V C -2.977 173.077 176.094 -0.067 0.000 1.138 193 V CA -3.223 58.992 62.300 -0.143 0.000 1.007 193 V CB 1.766 33.450 31.823 -0.230 0.000 1.045 193 V HN 0.718 nan 8.190 nan 0.000 0.432 194 P HA 0.146 nan 4.420 nan 0.000 0.264 194 P C 0.748 178.057 177.300 0.015 0.000 1.193 194 P CA 0.372 63.474 63.100 0.003 0.000 0.763 194 P CB 1.084 32.795 31.700 0.020 0.000 0.810 195 S N 2.155 117.859 115.700 0.006 0.000 2.399 195 S HA -0.139 4.332 4.470 0.001 0.000 0.231 195 S C 1.904 176.522 174.600 0.030 0.000 1.022 195 S CA 1.850 60.057 58.200 0.013 0.000 0.983 195 S CB -0.635 62.569 63.200 0.005 0.000 0.803 195 S HN 0.698 nan 8.310 nan 0.000 0.480 196 S N 1.895 117.613 115.700 0.028 0.000 2.447 196 S HA -0.080 4.391 4.470 0.001 0.000 0.233 196 S C 1.862 176.488 174.600 0.043 0.000 1.006 196 S CA 1.040 59.258 58.200 0.030 0.000 0.957 196 S CB -0.547 62.665 63.200 0.021 0.000 0.773 196 S HN 0.628 nan 8.310 nan 0.000 0.507 197 S N 1.672 117.412 115.700 0.066 0.000 2.527 197 S HA 0.209 4.680 4.470 0.001 0.000 0.222 197 S C 1.682 176.358 174.600 0.127 0.000 0.985 197 S CA 0.062 58.316 58.200 0.090 0.000 0.921 197 S CB -0.765 62.514 63.200 0.132 0.000 0.772 197 S HN 0.485 nan 8.310 nan 0.000 0.529 198 L N 1.214 122.519 121.223 0.135 0.000 2.079 198 L HA 0.007 4.348 4.340 0.001 0.000 0.210 198 L C 2.562 179.493 176.870 0.100 0.000 1.081 198 L CA 1.264 56.197 54.840 0.155 0.000 0.752 198 L CB -0.807 41.312 42.059 0.101 0.000 0.896 198 L HN 0.570 nan 8.230 nan 0.000 0.433 199 G N -1.092 107.745 108.800 0.061 0.000 3.181 199 G HA2 0.145 4.106 3.960 0.001 0.000 0.219 199 G HA3 0.145 4.106 3.960 0.001 0.000 0.219 199 G C 0.294 175.208 174.900 0.023 0.000 1.182 199 G CA 0.567 45.691 45.100 0.039 0.000 0.791 199 G HN 0.388 nan 8.290 nan 0.000 0.537 206 Y N 1.689 122.065 120.300 0.127 0.000 2.328 206 Y HA 0.748 5.299 4.550 0.001 0.000 0.336 206 Y C 0.124 176.187 175.900 0.272 0.000 0.960 206 Y CA -1.188 57.051 58.100 0.232 0.000 1.134 206 Y CB 1.519 40.126 38.460 0.245 0.000 1.166 206 Y HN 0.688 nan 8.280 nan 0.000 0.464 207 I N 3.732 124.512 120.570 0.349 0.000 2.509 207 I HA 0.481 4.651 4.170 0.001 0.000 0.293 207 I C -0.540 175.472 176.117 -0.175 0.000 1.020 207 I CA -0.970 60.385 61.300 0.091 0.000 1.088 207 I CB 1.546 39.554 38.000 0.014 0.000 1.267 207 I HN 0.659 nan 8.210 nan 0.000 0.430 208 c N 2.625 120.847 118.600 -0.630 0.000 2.355 208 c HA 0.590 5.161 4.570 0.001 0.000 0.332 208 c C -0.309 173.457 174.090 -0.541 0.000 1.255 208 c CA -0.829 54.840 56.329 -1.100 0.000 1.792 208 c CB -0.021 41.433 42.510 -1.761 0.000 2.300 208 c HN 0.850 nan 8.230 nan 0.000 0.515 209 N N 2.233 120.670 118.700 -0.438 0.000 2.589 209 N HA 0.462 5.202 4.740 0.001 0.000 0.232 209 N C -0.888 174.488 175.510 -0.224 0.000 1.015 209 N CA -0.462 52.438 53.050 -0.250 0.000 0.931 209 N CB 1.404 39.794 38.487 -0.163 0.000 1.150 209 N HN 0.632 nan 8.380 nan 0.000 0.512 210 V N 1.990 121.781 119.914 -0.206 0.000 2.368 210 V HA 0.247 4.367 4.120 0.001 0.000 0.266 210 V C 0.030 176.048 176.094 -0.128 0.000 1.045 210 V CA -0.610 61.583 62.300 -0.179 0.000 0.899 210 V CB 0.411 32.119 31.823 -0.193 0.000 1.006 210 V HN 0.627 nan 8.190 nan 0.000 0.470 211 N N 2.844 121.479 118.700 -0.107 0.000 2.372 211 N HA 0.302 5.043 4.740 0.001 0.000 0.285 211 N C -0.875 174.619 175.510 -0.026 0.000 1.008 211 N CA -0.454 52.556 53.050 -0.066 0.000 0.880 211 N CB 1.083 39.530 38.487 -0.066 0.000 1.239 211 N HN 0.798 nan 8.380 nan 0.000 0.484 212 H N 4.114 123.110 119.070 -0.123 0.000 2.791 212 H HA 0.199 4.756 4.556 0.001 0.000 0.272 212 H C 0.168 175.456 175.328 -0.067 0.000 1.188 212 H CA -0.529 55.449 56.048 -0.117 0.000 1.436 212 H CB 0.766 30.454 29.762 -0.124 0.000 1.467 212 H HN 0.416 nan 8.280 nan 0.000 0.500 213 K N 3.036 123.280 120.400 -0.260 0.000 2.063 213 K HA -0.067 4.253 4.320 0.001 0.000 0.208 213 K C -0.940 175.478 176.600 -0.303 0.000 1.048 213 K CA 0.825 56.974 56.287 -0.229 0.000 0.928 213 K CB -0.999 31.409 32.500 -0.153 0.000 0.713 213 K HN 0.545 nan 8.250 nan 0.000 0.442 214 P HA -0.124 nan 4.420 nan 0.000 0.216 214 P C 1.214 178.381 177.300 -0.222 0.000 1.153 214 P CA 1.762 64.645 63.100 -0.362 0.000 0.858 214 P CB -0.031 31.408 31.700 -0.435 0.000 0.789 215 S N -3.159 112.393 115.700 -0.247 0.000 2.556 215 S HA 0.139 4.609 4.470 0.001 0.000 0.216 215 S C 0.735 175.338 174.600 0.005 0.000 0.970 215 S CA 0.081 58.290 58.200 0.014 0.000 0.912 215 S CB -1.037 62.304 63.200 0.235 0.000 0.790 215 S HN 0.030 nan 8.310 nan 0.000 0.504 216 N N 1.330 119.996 118.700 -0.056 0.000 2.738 216 N HA -0.139 4.601 4.740 0.001 0.000 0.249 216 N C -1.267 174.241 175.510 -0.003 0.000 1.047 216 N CA 1.063 54.092 53.050 -0.035 0.000 0.707 216 N CB -1.779 36.692 38.487 -0.026 0.000 0.937 216 N HN 0.548 nan 8.380 nan 0.000 0.545 217 T N 1.332 115.899 114.554 0.022 0.000 2.779 217 T HA 0.461 4.812 4.350 0.001 0.000 0.280 217 T C 0.053 174.752 174.700 -0.002 0.000 0.987 217 T CA -0.545 61.573 62.100 0.030 0.000 0.966 217 T CB 1.496 70.411 68.868 0.078 0.000 0.933 217 T HN 0.121 nan 8.240 nan 0.000 0.442 218 K N 2.486 122.871 120.400 -0.025 0.000 2.535 218 K HA 0.616 4.937 4.320 0.001 0.000 0.253 218 K C -1.291 175.273 176.600 -0.061 0.000 0.953 218 K CA -0.636 55.622 56.287 -0.047 0.000 0.863 218 K CB 1.904 34.377 32.500 -0.045 0.000 1.111 218 K HN 0.320 nan 8.250 nan 0.000 0.431 219 V N 2.680 122.543 119.914 -0.085 0.000 2.487 219 V HA 0.309 4.429 4.120 0.001 0.000 0.298 219 V C -0.639 175.383 176.094 -0.121 0.000 1.028 219 V CA -0.972 61.269 62.300 -0.099 0.000 0.860 219 V CB 1.828 33.581 31.823 -0.116 0.000 0.991 219 V HN 0.670 nan 8.190 nan 0.000 0.427 220 D N 3.275 123.613 120.400 -0.104 0.000 2.163 220 D HA 0.598 5.239 4.640 0.001 0.000 0.248 220 D C -0.418 175.821 176.300 -0.102 0.000 1.035 220 D CA -0.511 53.420 54.000 -0.114 0.000 0.872 220 D CB 2.399 43.149 40.800 -0.083 0.000 1.183 220 D HN 0.402 nan 8.370 nan 0.000 0.445 221 K N 1.504 121.832 120.400 -0.119 0.000 2.541 221 K HA 0.296 4.617 4.320 0.001 0.000 0.250 221 K C -0.479 176.108 176.600 -0.021 0.000 0.950 221 K CA -0.708 55.535 56.287 -0.073 0.000 0.805 221 K CB 1.757 34.202 32.500 -0.090 0.000 1.166 221 K HN 0.075 nan 8.250 nan 0.000 0.430 226 E N 4.618 124.904 120.200 0.144 0.000 2.383 226 E HA 0.621 4.972 4.350 0.001 0.000 0.275 226 E C -2.704 173.950 176.600 0.091 0.000 0.918 226 E CA -1.899 54.575 56.400 0.123 0.000 0.764 226 E CB 3.347 33.107 29.700 0.100 0.000 1.252 226 E HN 0.516 nan 8.360 nan 0.000 0.449 227 P HA 0.078 nan 4.420 nan 0.000 0.271 227 P C -0.640 176.689 177.300 0.048 0.000 1.218 227 P CA -0.250 62.884 63.100 0.056 0.000 0.780 227 P CB 0.767 32.496 31.700 0.049 0.000 0.901 228 K N 0.000 120.424 120.400 0.039 0.000 2.780 228 K HA 0.000 4.321 4.320 0.001 0.000 0.191 228 K CA 0.000 56.307 56.287 0.033 0.000 0.838 228 K CB 0.000 32.517 32.500 0.029 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543