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 2ht3_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.098 176.094 0.006 0.000 1.182 2 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 2 V CB 0.000 31.728 31.823 -0.159 0.000 1.184 3 R N 0.186 120.686 120.500 0.000 0.000 7.458 3 R HA 0.365 4.706 4.340 0.001 0.000 0.261 3 R C -2.272 174.082 176.300 0.089 0.000 0.813 3 R CA -0.474 55.643 56.100 0.029 0.000 1.859 3 R CB 0.045 30.369 30.300 0.039 0.000 1.197 3 R HN 0.812 nan 8.270 nan 0.000 0.889 4 L N 4.099 125.359 121.223 0.061 0.000 2.334 4 L HA 0.692 5.032 4.340 0.001 0.000 0.273 4 L C -0.451 176.464 176.870 0.075 0.000 1.013 4 L CA -0.896 53.995 54.840 0.084 0.000 0.816 4 L CB 1.837 43.931 42.059 0.059 0.000 1.278 4 L HN 0.399 nan 8.230 nan 0.000 0.431 5 L N 3.787 125.052 121.223 0.071 0.000 2.595 5 L HA 0.323 4.663 4.340 0.001 0.000 0.259 5 L C -0.636 176.285 176.870 0.084 0.000 1.033 5 L CA -0.323 54.561 54.840 0.073 0.000 0.901 5 L CB 1.064 43.151 42.059 0.046 0.000 1.151 5 L HN 0.772 nan 8.230 nan 0.000 0.453 6 E N 2.510 122.790 120.200 0.132 0.000 2.351 6 E HA 0.611 4.961 4.350 0.001 0.000 0.255 6 E C -0.360 176.316 176.600 0.126 0.000 1.188 6 E CA -0.311 56.197 56.400 0.181 0.000 0.940 6 E CB 2.071 31.973 29.700 0.336 0.000 1.094 6 E HN 0.484 nan 8.360 nan 0.000 0.474 7 S N -2.177 113.600 115.700 0.128 0.000 2.703 7 S HA 0.511 4.982 4.470 0.001 0.000 0.273 7 S C 0.295 174.927 174.600 0.053 0.000 1.178 7 S CA 0.188 58.430 58.200 0.069 0.000 0.838 7 S CB 0.813 64.042 63.200 0.048 0.000 1.178 7 S HN 1.363 nan 8.310 nan 0.000 0.494 8 G N -0.061 108.752 108.800 0.021 0.000 2.147 8 G HA2 0.021 3.982 3.960 0.001 0.000 0.244 8 G HA3 0.021 3.982 3.960 0.001 0.000 0.244 8 G C 0.871 175.761 174.900 -0.017 0.000 1.005 8 G CA 0.556 45.659 45.100 0.004 0.000 0.713 8 G HN 1.454 nan 8.290 nan 0.000 0.515 9 G N -1.402 107.387 108.800 -0.019 0.000 2.553 9 G HA2 0.822 4.782 3.960 0.001 0.000 0.278 9 G HA3 0.822 4.782 3.960 0.001 0.000 0.278 9 G C 1.046 175.924 174.900 -0.038 0.000 1.349 9 G CA 1.159 46.246 45.100 -0.022 0.000 1.037 9 G HN 1.945 nan 8.290 nan 0.000 0.508 10 G N -1.663 107.116 108.800 -0.035 0.000 2.395 10 G HA2 0.167 4.128 3.960 0.001 0.000 0.201 10 G HA3 0.167 4.128 3.960 0.001 0.000 0.201 10 G C -0.832 174.055 174.900 -0.023 0.000 1.206 10 G CA -0.057 45.011 45.100 -0.053 0.000 1.210 10 G HN 1.269 nan 8.290 nan 0.000 0.557 11 L N 1.427 122.647 121.223 -0.005 0.000 2.331 11 L HA 0.656 4.996 4.340 0.001 0.000 0.278 11 L C 0.558 177.455 176.870 0.045 0.000 1.106 11 L CA -0.297 54.570 54.840 0.045 0.000 0.824 11 L CB 1.010 43.124 42.059 0.091 0.000 1.142 11 L HN 1.387 nan 8.230 nan 0.000 0.443 12 V N 2.186 122.136 119.914 0.059 0.000 2.808 12 V HA 0.503 4.623 4.120 0.001 0.000 0.308 12 V C -0.446 175.680 176.094 0.053 0.000 1.099 12 V CA -1.157 61.169 62.300 0.043 0.000 0.920 12 V CB 1.591 33.428 31.823 0.023 0.000 1.014 12 V HN 0.631 nan 8.190 nan 0.000 0.425 13 Q N 2.822 122.646 119.800 0.040 0.000 2.315 13 Q HA 0.260 4.600 4.340 0.001 0.000 0.289 13 Q C -2.464 173.552 176.000 0.027 0.000 1.044 13 Q CA -1.296 54.528 55.803 0.035 0.000 0.920 13 Q CB 0.639 29.390 28.738 0.022 0.000 1.214 13 Q HN 0.573 nan 8.270 nan 0.000 0.392 14 P HA 0.040 nan 4.420 nan 0.000 0.266 14 P C 0.636 177.939 177.300 0.007 0.000 1.215 14 P CA 0.947 64.059 63.100 0.020 0.000 0.763 14 P CB 0.505 32.218 31.700 0.023 0.000 0.806 15 G N 2.303 111.101 108.800 -0.004 0.000 2.493 15 G HA2 -0.158 3.802 3.960 0.001 0.000 0.206 15 G HA3 -0.158 3.802 3.960 0.001 0.000 0.206 15 G C 0.729 175.615 174.900 -0.024 0.000 1.109 15 G CA -0.098 44.993 45.100 -0.015 0.000 0.689 15 G HN 0.816 nan 8.290 nan 0.000 0.516 16 G N 0.198 108.987 108.800 -0.018 0.000 2.468 16 G HA2 0.670 4.631 3.960 0.001 0.000 0.264 16 G HA3 0.670 4.631 3.960 0.001 0.000 0.264 16 G C 0.404 175.282 174.900 -0.036 0.000 1.460 16 G CA 1.518 46.603 45.100 -0.026 0.000 1.060 16 G HN 1.984 nan 8.290 nan 0.000 0.543 17 S N -1.974 113.702 115.700 -0.039 0.000 2.611 17 S HA 0.662 5.133 4.470 0.001 0.000 0.268 17 S C -0.827 173.741 174.600 -0.053 0.000 1.156 17 S CA -0.330 57.837 58.200 -0.055 0.000 0.817 17 S CB 1.365 64.520 63.200 -0.074 0.000 1.122 17 S HN 1.580 nan 8.310 nan 0.000 0.466 18 L N -1.379 119.802 121.223 -0.071 0.000 2.389 18 L HA 0.817 5.158 4.340 0.001 0.000 0.249 18 L C -1.373 175.444 176.870 -0.090 0.000 1.083 18 L CA -1.074 53.725 54.840 -0.069 0.000 0.876 18 L CB 2.001 44.024 42.059 -0.061 0.000 1.489 18 L HN 0.870 nan 8.230 nan 0.000 0.412 19 K N 1.813 122.171 120.400 -0.071 0.000 2.464 19 K HA 0.576 4.896 4.320 0.001 0.000 0.252 19 K C -1.439 175.142 176.600 -0.031 0.000 1.000 19 K CA -0.547 55.709 56.287 -0.053 0.000 0.951 19 K CB 0.908 33.388 32.500 -0.034 0.000 1.183 19 K HN 0.658 nan 8.250 nan 0.000 0.445 20 L N 2.400 123.552 121.223 -0.118 0.000 2.399 20 L HA 0.413 4.753 4.340 0.001 0.000 0.266 20 L C -0.277 176.671 176.870 0.130 0.000 1.114 20 L CA -0.602 54.172 54.840 -0.109 0.000 0.804 20 L CB 1.660 43.475 42.059 -0.408 0.000 1.146 20 L HN 0.630 nan 8.230 nan 0.000 0.451 21 S N 0.674 116.516 115.700 0.237 0.000 2.619 21 S HA 0.312 4.782 4.470 0.001 0.000 0.280 21 S C -1.020 173.726 174.600 0.244 0.000 1.150 21 S CA -0.703 57.658 58.200 0.268 0.000 0.978 21 S CB 1.601 64.936 63.200 0.225 0.000 1.041 21 S HN 0.682 nan 8.310 nan 0.000 0.485 22 c N 3.551 122.254 118.600 0.172 0.000 2.298 22 c HA 0.825 5.395 4.570 0.001 0.000 0.323 22 c C 0.454 174.506 174.090 -0.063 0.000 1.284 22 c CA -0.279 56.093 56.329 0.073 0.000 1.577 22 c CB -1.031 41.457 42.510 -0.036 0.000 2.249 22 c HN 1.015 nan 8.230 nan 0.000 0.497 23 A N 5.468 128.262 122.820 -0.044 0.000 2.294 23 A HA 0.712 5.033 4.320 0.001 0.000 0.316 23 A C 0.400 177.933 177.584 -0.086 0.000 1.359 23 A CA -0.022 51.949 52.037 -0.111 0.000 0.956 23 A CB 0.239 19.192 19.000 -0.078 0.000 1.155 23 A HN 1.608 nan 8.150 nan 0.000 0.544 24 A N 2.674 125.385 122.820 -0.182 0.000 2.354 24 A HA 0.684 5.004 4.320 0.001 0.000 0.269 24 A C 0.497 178.036 177.584 -0.076 0.000 1.109 24 A CA 0.280 52.292 52.037 -0.042 0.000 0.800 24 A CB 0.100 19.029 19.000 -0.118 0.000 1.045 24 A HN 2.042 nan 8.150 nan 0.000 0.489 25 S N 0.518 116.294 115.700 0.126 0.000 2.461 25 S HA 0.577 5.047 4.470 0.001 0.000 0.245 25 S C -0.068 174.652 174.600 0.200 0.000 1.039 25 S CA 0.120 58.364 58.200 0.074 0.000 1.077 25 S CB 0.490 63.700 63.200 0.017 0.000 1.171 25 S HN 2.488 nan 8.310 nan 0.000 0.433 26 G N 1.480 110.428 108.800 0.246 0.000 3.268 26 G HA2 0.252 4.213 3.960 0.001 0.000 0.220 26 G HA3 0.252 4.213 3.960 0.001 0.000 0.220 26 G C -0.513 174.605 174.900 0.365 0.000 0.942 26 G CA 0.169 45.415 45.100 0.244 0.000 0.918 26 G HN 1.743 nan 8.290 nan 0.000 0.658 27 F N -0.927 119.043 119.950 0.033 0.000 2.693 27 F HA 0.726 5.253 4.527 -0.000 0.000 0.309 27 F C -1.005 174.878 175.800 0.138 0.000 1.129 27 F CA -2.595 55.448 58.000 0.072 0.000 0.948 27 F CB 0.733 39.751 39.000 0.031 0.000 1.315 27 F HN -0.083 nan 8.300 nan 0.000 0.447 28 D N 1.738 122.236 120.400 0.163 0.000 2.380 28 D HA -0.058 4.582 4.640 0.001 0.000 0.270 28 D C 0.845 177.160 176.300 0.026 0.000 1.363 28 D CA 0.323 54.359 54.000 0.060 0.000 1.057 28 D CB -0.335 40.518 40.800 0.089 0.000 1.096 28 D HN 0.643 nan 8.370 nan 0.000 0.524 29 Y N 2.910 122.959 120.300 -0.419 0.000 2.384 29 Y HA -0.132 4.418 4.550 0.000 0.000 0.289 29 Y C 0.947 176.804 175.900 -0.071 0.000 1.152 29 Y CA 0.714 58.516 58.100 -0.497 0.000 1.258 29 Y CB 0.071 38.184 38.460 -0.579 0.000 0.979 29 Y HN 0.169 nan 8.280 nan 0.000 0.549 30 S N 0.375 116.025 115.700 -0.083 0.000 2.634 30 S HA 0.143 4.614 4.470 0.001 0.000 0.254 30 S C 0.756 175.309 174.600 -0.078 0.000 1.299 30 S CA 0.211 58.344 58.200 -0.111 0.000 0.974 30 S CB 0.568 63.742 63.200 -0.044 0.000 1.001 30 S HN 0.520 nan 8.310 nan 0.000 0.584 31 R N -1.714 118.719 120.500 -0.112 0.000 3.872 31 R HA -0.215 4.125 4.340 0.001 0.000 0.377 31 R C -0.733 175.465 176.300 -0.171 0.000 0.628 31 R CA 1.656 57.663 56.100 -0.156 0.000 1.612 31 R CB -1.443 28.715 30.300 -0.237 0.000 2.008 31 R HN 0.665 nan 8.270 nan 0.000 0.414 32 Y N -0.259 120.050 120.300 0.015 0.000 2.341 32 Y HA 0.253 4.803 4.550 0.000 0.000 0.337 32 Y C 0.353 176.287 175.900 0.056 0.000 1.014 32 Y CA -1.084 57.099 58.100 0.138 0.000 1.111 32 Y CB 0.807 39.370 38.460 0.172 0.000 1.194 32 Y HN -0.042 nan 8.280 nan 0.000 0.462 33 W N 4.983 126.442 121.300 0.266 0.000 2.308 33 W HA 0.171 4.831 4.660 0.000 0.000 0.324 33 W C -0.211 176.371 176.519 0.105 0.000 1.387 33 W CA -0.341 57.094 57.345 0.151 0.000 1.250 33 W CB 0.120 29.699 29.460 0.199 0.000 1.257 33 W HN 0.277 nan 8.180 nan 0.000 0.554 34 M N 1.991 121.704 119.600 0.189 0.000 2.527 34 M HA 0.540 5.021 4.480 0.001 0.000 0.283 34 M C 0.009 176.356 176.300 0.077 0.000 1.188 34 M CA -1.176 54.161 55.300 0.063 0.000 0.941 34 M CB 1.216 33.780 32.600 -0.061 0.000 1.498 34 M HN 0.291 nan 8.290 nan 0.000 0.510 35 S N -1.119 114.532 115.700 -0.083 0.000 2.565 35 S HA 0.625 5.095 4.470 0.001 0.000 0.274 35 S C -2.514 171.988 174.600 -0.162 0.000 1.144 35 S CA -0.684 57.535 58.200 0.031 0.000 0.849 35 S CB 0.741 64.130 63.200 0.314 0.000 1.103 35 S HN 0.517 nan 8.310 nan 0.000 0.455 36 W N 2.341 123.688 121.300 0.078 0.000 2.632 36 W HA 0.732 5.393 4.660 0.001 0.000 0.328 36 W C -0.893 175.667 176.519 0.069 0.000 1.044 36 W CA -0.650 56.726 57.345 0.053 0.000 1.225 36 W CB 1.985 31.418 29.460 -0.045 0.000 1.396 36 W HN 0.481 nan 8.180 nan 0.000 0.499 37 V N 3.508 123.719 119.914 0.495 0.000 2.686 37 V HA 0.534 4.654 4.120 0.001 0.000 0.306 37 V C -0.330 176.056 176.094 0.487 0.000 1.065 37 V CA -1.357 61.200 62.300 0.427 0.000 0.894 37 V CB 1.638 33.671 31.823 0.349 0.000 1.004 37 V HN 0.602 nan 8.190 nan 0.000 0.424 38 R N 3.065 123.734 120.500 0.281 0.000 2.604 38 R HA 0.758 5.098 4.340 0.001 0.000 0.287 38 R C -0.745 175.555 176.300 -0.001 0.000 0.970 38 R CA -0.776 55.305 56.100 -0.031 0.000 0.946 38 R CB 2.034 32.057 30.300 -0.461 0.000 1.127 38 R HN 0.675 nan 8.270 nan 0.000 0.473 39 Q N 2.121 121.844 119.800 -0.128 0.000 2.381 39 Q HA 0.395 4.735 4.340 0.001 0.000 0.263 39 Q C -0.897 175.016 176.000 -0.145 0.000 1.030 39 Q CA -0.611 55.153 55.803 -0.066 0.000 0.772 39 Q CB 1.909 30.650 28.738 0.005 0.000 1.232 39 Q HN 0.836 nan 8.270 nan 0.000 0.476 40 A N 5.040 127.808 122.820 -0.087 0.000 2.498 40 A HA 0.266 4.587 4.320 0.001 0.000 0.239 40 A C -2.158 175.399 177.584 -0.045 0.000 1.068 40 A CA -0.948 51.050 52.037 -0.065 0.000 0.766 40 A CB -0.259 18.731 19.000 -0.016 0.000 1.003 40 A HN 0.582 nan 8.150 nan 0.000 0.497 41 P HA 0.044 nan 4.420 nan 0.000 0.245 41 P C 1.035 178.336 177.300 0.002 0.000 1.123 41 P CA 2.296 65.389 63.100 -0.012 0.000 0.853 41 P CB -0.181 31.526 31.700 0.012 0.000 0.786 42 G N 2.393 111.191 108.800 -0.003 0.000 2.166 42 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 42 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 42 G C 0.381 175.284 174.900 0.004 0.000 0.986 42 G CA 0.679 45.781 45.100 0.004 0.000 0.683 42 G HN 0.482 nan 8.290 nan 0.000 0.527 43 K N -0.513 119.888 120.400 0.002 0.000 2.096 43 K HA 0.661 4.981 4.320 0.001 0.000 0.263 43 K C 1.181 177.787 176.600 0.010 0.000 1.013 43 K CA -0.448 55.844 56.287 0.008 0.000 1.218 43 K CB 0.143 32.651 32.500 0.013 0.000 1.961 43 K HN 0.280 nan 8.250 nan 0.000 0.851 44 G N 0.598 109.410 108.800 0.021 0.000 2.507 44 G HA2 0.388 4.348 3.960 0.001 0.000 0.271 44 G HA3 0.388 4.348 3.960 0.001 0.000 0.271 44 G C -0.633 174.295 174.900 0.047 0.000 1.189 44 G CA -0.699 44.419 45.100 0.030 0.000 0.859 44 G HN 0.240 nan 8.290 nan 0.000 0.542 45 L N 1.689 122.945 121.223 0.054 0.000 2.369 45 L HA 0.292 4.633 4.340 0.001 0.000 0.279 45 L C -0.039 176.914 176.870 0.139 0.000 1.108 45 L CA -0.193 54.706 54.840 0.099 0.000 0.852 45 L CB 0.609 42.703 42.059 0.059 0.000 1.169 45 L HN 0.280 nan 8.230 nan 0.000 0.452 46 K N 3.583 124.089 120.400 0.175 0.000 2.397 46 K HA 0.198 4.518 4.320 0.001 0.000 0.253 46 K C -1.083 175.700 176.600 0.306 0.000 0.932 46 K CA -0.783 55.636 56.287 0.221 0.000 0.795 46 K CB 2.012 34.623 32.500 0.184 0.000 1.159 46 K HN 0.328 nan 8.250 nan 0.000 0.424 47 W N 4.555 125.944 121.300 0.148 0.000 2.264 47 W HA -0.005 4.656 4.660 0.000 0.000 0.331 47 W C 0.568 177.177 176.519 0.151 0.000 1.364 47 W CA -0.147 57.307 57.345 0.182 0.000 1.253 47 W CB 0.317 29.915 29.460 0.230 0.000 1.215 47 W HN 0.547 nan 8.180 nan 0.000 0.561 48 I N 3.930 124.300 120.570 -0.332 0.000 2.499 48 I HA 0.337 4.507 4.170 0.001 0.000 0.243 48 I C 1.349 176.856 176.117 -1.016 0.000 1.085 48 I CA 1.375 62.298 61.300 -0.628 0.000 1.422 48 I CB -1.351 36.227 38.000 -0.704 0.000 1.165 48 I HN 0.497 nan 8.210 nan 0.000 0.440 49 G N 0.668 108.662 108.800 -1.342 0.000 2.441 49 G HA2 0.457 4.418 3.960 0.001 0.000 0.294 49 G HA3 0.457 4.418 3.960 0.001 0.000 0.294 49 G C -1.618 173.023 174.900 -0.432 0.000 1.393 49 G CA -0.494 43.862 45.100 -1.239 0.000 0.796 49 G HN 0.229 nan 8.290 nan 0.000 0.494 50 E N -0.979 119.217 120.200 -0.006 0.000 2.367 50 E HA 0.729 5.079 4.350 0.001 0.000 0.273 50 E C -1.603 175.087 176.600 0.150 0.000 0.903 50 E CA -0.999 55.572 56.400 0.285 0.000 0.764 50 E CB 2.939 32.981 29.700 0.570 0.000 1.252 50 E HN 0.500 nan 8.360 nan 0.000 0.446 51 I N 3.239 123.899 120.570 0.150 0.000 2.533 51 I HA 0.262 4.432 4.170 0.001 0.000 0.290 51 I C -1.063 174.978 176.117 -0.127 0.000 1.056 51 I CA -0.725 60.581 61.300 0.009 0.000 1.057 51 I CB 1.629 39.630 38.000 0.001 0.000 1.240 51 I HN 0.881 nan 8.210 nan 0.000 0.423 52 N N 8.201 126.597 118.700 -0.507 0.000 2.364 52 N HA 0.448 5.188 4.740 0.001 0.000 0.264 52 N C -2.464 172.653 175.510 -0.654 0.000 1.263 52 N CA -1.473 50.863 53.050 -1.189 0.000 0.959 52 N CB -0.289 36.965 38.487 -2.056 0.000 1.204 52 N HN 0.256 nan 8.380 nan 0.000 0.550 53 P HA -0.125 nan 4.420 nan 0.000 0.215 53 P C 0.705 177.855 177.300 -0.249 0.000 1.153 53 P CA 1.611 64.497 63.100 -0.356 0.000 0.853 53 P CB 0.035 31.560 31.700 -0.292 0.000 0.788 54 V N -4.615 115.148 119.914 -0.250 0.000 3.337 54 V HA 0.240 4.360 4.120 0.001 0.000 0.343 54 V C 0.426 176.442 176.094 -0.129 0.000 1.302 54 V CA -0.094 62.113 62.300 -0.155 0.000 1.268 54 V CB -1.524 30.220 31.823 -0.131 0.000 1.185 54 V HN 0.057 nan 8.190 nan 0.000 0.447 55 S N 0.874 116.489 115.700 -0.142 0.000 3.477 55 S HA -0.218 4.252 4.470 0.001 0.000 0.357 55 S C 1.296 175.842 174.600 -0.090 0.000 1.083 55 S CA 1.376 59.521 58.200 -0.091 0.000 1.042 55 S CB -1.848 61.337 63.200 -0.024 0.000 0.911 55 S HN 1.320 nan 8.310 nan 0.000 0.490 56 S N -2.474 113.141 115.700 -0.142 0.000 2.578 56 S HA 0.403 4.874 4.470 0.001 0.000 0.228 56 S C 0.311 174.847 174.600 -0.106 0.000 1.022 56 S CA 0.043 58.179 58.200 -0.107 0.000 0.967 56 S CB 1.048 64.186 63.200 -0.103 0.000 0.914 56 S HN 0.321 nan 8.310 nan 0.000 0.515 57 T N 1.615 116.076 114.554 -0.156 0.000 2.893 57 T HA 0.723 5.074 4.350 0.001 0.000 0.293 57 T C -1.116 173.534 174.700 -0.083 0.000 1.027 57 T CA -0.444 61.603 62.100 -0.088 0.000 0.988 57 T CB 1.487 70.332 68.868 -0.038 0.000 1.043 57 T HN 0.176 nan 8.240 nan 0.000 0.461 58 I N 3.165 123.696 120.570 -0.065 0.000 2.891 58 I HA 0.190 4.360 4.170 0.001 0.000 0.327 58 I C -0.441 175.447 176.117 -0.382 0.000 1.479 58 I CA -0.729 60.451 61.300 -0.201 0.000 0.856 58 I CB 0.293 38.181 38.000 -0.188 0.000 1.750 58 I HN 0.423 nan 8.210 nan 0.000 0.575 59 N N 1.773 120.403 118.700 -0.115 0.000 2.359 59 N HA 0.057 4.798 4.740 0.001 0.000 0.261 59 N C -0.531 174.865 175.510 -0.190 0.000 1.267 59 N CA 0.659 53.703 53.050 -0.009 0.000 0.864 59 N CB 0.325 38.949 38.487 0.230 0.000 1.063 59 N HN 0.291 nan 8.380 nan 0.000 0.474 60 Y N -0.413 119.948 120.300 0.102 0.000 2.719 60 Y HA 0.424 4.974 4.550 0.001 0.000 0.335 60 Y C 1.427 177.341 175.900 0.023 0.000 1.198 60 Y CA -0.956 57.089 58.100 -0.092 0.000 1.274 60 Y CB 0.617 39.117 38.460 0.066 0.000 1.500 60 Y HN 0.307 nan 8.280 nan 0.000 0.616 61 T N 1.195 115.891 114.554 0.237 0.000 2.928 61 T HA 0.302 4.653 4.350 0.001 0.000 0.284 61 T C -2.602 172.289 174.700 0.318 0.000 1.008 61 T CA -2.138 60.177 62.100 0.359 0.000 1.057 61 T CB 0.552 69.607 68.868 0.312 0.000 1.018 61 T HN 0.196 nan 8.240 nan 0.000 0.493 62 P HA 0.009 nan 4.420 nan 0.000 0.148 62 P C -0.582 176.823 177.300 0.174 0.000 0.993 62 P CA 0.404 63.624 63.100 0.200 0.000 1.195 62 P CB -0.623 31.181 31.700 0.173 0.000 1.599 63 S N 0.635 116.431 115.700 0.160 0.000 2.921 63 S HA 0.672 5.143 4.470 0.001 0.000 0.315 63 S C -0.156 174.443 174.600 -0.002 0.000 1.087 63 S CA -0.891 57.356 58.200 0.079 0.000 0.877 63 S CB 1.064 64.327 63.200 0.105 0.000 1.340 63 S HN 0.052 nan 8.310 nan 0.000 0.622 64 L N 0.296 121.457 121.223 -0.103 0.000 2.422 64 L HA 0.526 4.866 4.340 0.001 0.000 0.263 64 L C 1.449 178.249 176.870 -0.117 0.000 1.110 64 L CA -1.175 53.611 54.840 -0.089 0.000 1.065 64 L CB 0.346 42.354 42.059 -0.085 0.000 1.701 64 L HN 0.746 nan 8.230 nan 0.000 0.548 65 K N 0.164 120.511 120.400 -0.089 0.000 2.026 65 K HA -0.287 4.033 4.320 0.001 0.000 0.225 65 K C -0.113 176.420 176.600 -0.112 0.000 0.925 65 K CA 2.433 58.671 56.287 -0.083 0.000 1.000 65 K CB -0.205 32.248 32.500 -0.078 0.000 0.806 65 K HN 0.502 nan 8.250 nan 0.000 0.500 66 D N -1.279 119.024 120.400 -0.160 0.000 3.100 66 D HA 0.089 4.729 4.640 0.001 0.000 0.350 66 D C 0.133 176.263 176.300 -0.284 0.000 1.310 66 D CA -0.092 53.792 54.000 -0.194 0.000 0.741 66 D CB 0.871 41.597 40.800 -0.123 0.000 1.248 66 D HN -0.002 nan 8.370 nan 0.000 0.527 67 K N -0.169 119.978 120.400 -0.421 0.000 2.032 67 K HA -0.001 4.319 4.320 0.001 0.000 0.209 67 K C 0.039 176.130 176.600 -0.848 0.000 1.048 67 K CA 1.339 57.200 56.287 -0.710 0.000 0.927 67 K CB 0.080 31.987 32.500 -0.989 0.000 0.712 67 K HN 0.139 nan 8.250 nan 0.000 0.441 68 F N -0.434 119.310 119.950 -0.344 0.000 2.520 68 F HA 0.411 4.938 4.527 0.001 0.000 0.322 68 F C -0.630 174.910 175.800 -0.433 0.000 1.103 68 F CA -1.364 56.404 58.000 -0.387 0.000 0.926 68 F CB 1.480 40.228 39.000 -0.421 0.000 1.154 68 F HN -0.323 nan 8.300 nan 0.000 0.453 69 I N 4.478 125.068 120.570 0.034 0.000 2.595 69 I HA 0.255 4.425 4.170 0.001 0.000 0.275 69 I C -0.840 175.444 176.117 0.278 0.000 1.092 69 I CA -0.345 61.041 61.300 0.143 0.000 1.145 69 I CB 0.387 38.427 38.000 0.066 0.000 1.276 69 I HN 0.281 nan 8.210 nan 0.000 0.497 70 I N 4.272 125.141 120.570 0.499 0.000 2.494 70 I HA 0.202 4.372 4.170 0.001 0.000 0.289 70 I C 1.006 177.325 176.117 0.337 0.000 1.106 70 I CA 0.386 61.956 61.300 0.449 0.000 1.369 70 I CB -0.334 37.936 38.000 0.451 0.000 1.410 70 I HN 0.655 nan 8.210 nan 0.000 0.523 71 S N 7.063 122.969 115.700 0.343 0.000 2.689 71 S HA 0.973 5.444 4.470 0.001 0.000 0.306 71 S C -0.241 174.579 174.600 0.367 0.000 1.104 71 S CA -0.944 57.429 58.200 0.287 0.000 0.973 71 S CB 2.546 65.878 63.200 0.220 0.000 1.121 71 S HN 0.672 nan 8.310 nan 0.000 0.523 72 R N -0.457 120.219 120.500 0.294 0.000 2.922 72 R HA 0.771 5.111 4.340 0.001 0.000 0.256 72 R C -1.891 174.590 176.300 0.302 0.000 1.138 72 R CA -0.753 55.516 56.100 0.281 0.000 0.995 72 R CB 0.974 31.368 30.300 0.156 0.000 1.226 72 R HN 0.552 nan 8.270 nan 0.000 0.481 73 D N -0.441 120.119 120.400 0.267 0.000 2.823 73 D HA 0.180 4.820 4.640 0.001 0.000 0.255 73 D C -0.487 175.927 176.300 0.191 0.000 1.257 73 D CA -0.429 53.709 54.000 0.231 0.000 0.803 73 D CB 0.347 41.343 40.800 0.328 0.000 1.384 73 D HN 0.627 nan 8.370 nan 0.000 0.541 74 N N 0.852 119.673 118.700 0.202 0.000 2.247 74 N HA -0.204 4.536 4.740 0.001 0.000 0.189 74 N C 1.458 177.047 175.510 0.133 0.000 1.009 74 N CA 1.427 54.618 53.050 0.235 0.000 0.872 74 N CB 0.282 38.836 38.487 0.112 0.000 0.980 74 N HN 0.510 nan 8.380 nan 0.000 0.436 75 A N 0.494 123.355 122.820 0.070 0.000 1.975 75 A HA 0.009 4.329 4.320 0.001 0.000 0.215 75 A C 2.104 179.680 177.584 -0.013 0.000 1.170 75 A CA 0.890 52.943 52.037 0.026 0.000 0.656 75 A CB 0.003 19.019 19.000 0.026 0.000 0.821 75 A HN 0.137 nan 8.150 nan 0.000 0.449 76 K N -1.100 119.288 120.400 -0.021 0.000 2.400 76 K HA 0.049 4.369 4.320 0.001 0.000 0.194 76 K C -0.521 175.950 176.600 -0.216 0.000 1.033 76 K CA 0.493 56.738 56.287 -0.070 0.000 1.021 76 K CB 0.333 32.830 32.500 -0.005 0.000 0.808 76 K HN 0.259 nan 8.250 nan 0.000 0.505 77 D N 0.636 120.817 120.400 -0.366 0.000 2.873 77 D HA -0.109 4.532 4.640 0.001 0.000 0.228 77 D C -1.321 174.306 176.300 -1.121 0.000 1.122 77 D CA 1.106 54.523 54.000 -0.972 0.000 0.758 77 D CB -1.266 39.155 40.800 -0.632 0.000 1.094 77 D HN 0.148 nan 8.370 nan 0.000 0.434 78 T N -0.157 113.982 114.554 -0.691 0.000 2.921 78 T HA 0.594 4.944 4.350 0.001 0.000 0.297 78 T C -0.061 174.428 174.700 -0.352 0.000 1.013 78 T CA -0.776 61.029 62.100 -0.492 0.000 0.990 78 T CB 2.307 70.878 68.868 -0.495 0.000 1.023 78 T HN 0.098 nan 8.240 nan 0.000 0.447 79 L N 2.754 123.824 121.223 -0.255 0.000 2.416 79 L HA 0.700 5.041 4.340 0.001 0.000 0.262 79 L C -1.470 175.282 176.870 -0.197 0.000 1.093 79 L CA -0.417 54.358 54.840 -0.109 0.000 0.801 79 L CB 0.592 42.588 42.059 -0.106 0.000 1.191 79 L HN 0.700 nan 8.230 nan 0.000 0.459 80 Y N 2.896 123.477 120.300 0.468 0.000 2.524 80 Y HA 0.658 5.208 4.550 0.001 0.000 0.347 80 Y C -1.128 175.030 175.900 0.429 0.000 1.005 80 Y CA -0.976 57.373 58.100 0.415 0.000 1.025 80 Y CB 2.020 40.608 38.460 0.213 0.000 1.275 80 Y HN 0.431 nan 8.280 nan 0.000 0.460 81 L N 2.491 123.826 121.223 0.188 0.000 2.470 81 L HA 0.483 4.824 4.340 0.001 0.000 0.268 81 L C -1.383 175.377 176.870 -0.184 0.000 0.964 81 L CA -0.662 54.016 54.840 -0.270 0.000 0.839 81 L CB 2.199 43.498 42.059 -1.267 0.000 1.276 81 L HN 0.731 nan 8.230 nan 0.000 0.403 82 Q N 5.333 125.075 119.800 -0.097 0.000 2.607 82 Q HA 0.547 4.888 4.340 0.001 0.000 0.247 82 Q C -1.096 174.855 176.000 -0.081 0.000 1.033 82 Q CA -0.252 55.502 55.803 -0.082 0.000 0.769 82 Q CB 1.074 29.787 28.738 -0.041 0.000 1.169 82 Q HN 0.618 nan 8.270 nan 0.000 0.508 83 I N 1.394 121.890 120.570 -0.123 0.000 2.396 83 I HA 0.266 4.437 4.170 0.001 0.000 0.289 83 I C 0.072 176.107 176.117 -0.137 0.000 1.056 83 I CA -0.065 61.164 61.300 -0.119 0.000 1.365 83 I CB 1.041 38.972 38.000 -0.114 0.000 1.407 83 I HN 0.337 nan 8.210 nan 0.000 0.509 84 S N 5.534 121.129 115.700 -0.175 0.000 2.607 84 S HA 0.492 4.963 4.470 0.001 0.000 0.303 84 S C -0.314 174.197 174.600 -0.149 0.000 1.086 84 S CA -1.006 57.110 58.200 -0.140 0.000 0.995 84 S CB 1.707 64.825 63.200 -0.137 0.000 1.084 84 S HN 0.543 nan 8.310 nan 0.000 0.507 85 K N 0.214 120.551 120.400 -0.104 0.000 3.372 85 K HA -0.103 4.217 4.320 0.001 0.000 0.272 85 K C -1.053 175.502 176.600 -0.076 0.000 1.037 85 K CA 0.116 56.350 56.287 -0.088 0.000 0.777 85 K CB -2.114 30.322 32.500 -0.106 0.000 1.347 85 K HN 0.522 nan 8.250 nan 0.000 0.460 86 V N 2.907 122.789 119.914 -0.052 0.000 2.389 86 V HA 0.163 4.284 4.120 0.001 0.000 0.264 86 V C 1.334 177.424 176.094 -0.005 0.000 1.049 86 V CA -0.263 62.019 62.300 -0.030 0.000 0.932 86 V CB 0.844 32.657 31.823 -0.016 0.000 1.011 86 V HN 0.369 nan 8.190 nan 0.000 0.475 87 R N 3.590 124.090 120.500 -0.000 0.000 2.603 87 R HA 0.410 4.751 4.340 0.001 0.000 0.231 87 R C 1.222 177.546 176.300 0.039 0.000 1.263 87 R CA 0.094 56.204 56.100 0.017 0.000 1.102 87 R CB 0.601 30.907 30.300 0.010 0.000 1.527 87 R HN 0.536 nan 8.270 nan 0.000 0.554 88 S N -1.009 114.718 115.700 0.044 0.000 2.562 88 S HA -0.022 4.448 4.470 0.001 0.000 0.221 88 S C 0.952 175.589 174.600 0.062 0.000 0.975 88 S CA 0.333 58.567 58.200 0.057 0.000 0.918 88 S CB 0.061 63.294 63.200 0.055 0.000 0.772 88 S HN 0.657 nan 8.310 nan 0.000 0.531 89 E N 2.224 122.461 120.200 0.061 0.000 2.110 89 E HA -0.098 4.252 4.350 0.001 0.000 0.193 89 E C 1.084 177.747 176.600 0.105 0.000 0.988 89 E CA 1.454 57.898 56.400 0.073 0.000 0.804 89 E CB -0.210 29.535 29.700 0.074 0.000 0.745 89 E HN 0.626 nan 8.360 nan 0.000 0.458 90 D N 0.007 120.485 120.400 0.130 0.000 2.363 90 D HA -0.029 4.611 4.640 0.001 0.000 0.226 90 D C -0.043 176.386 176.300 0.216 0.000 1.020 90 D CA 0.431 54.568 54.000 0.228 0.000 0.892 90 D CB -0.139 40.774 40.800 0.189 0.000 0.900 90 D HN 0.015 nan 8.370 nan 0.000 0.531 91 T N 1.271 115.893 114.554 0.112 0.000 2.834 91 T HA 0.463 4.814 4.350 0.001 0.000 0.298 91 T C 0.239 174.926 174.700 -0.021 0.000 0.966 91 T CA 0.010 62.153 62.100 0.071 0.000 1.141 91 T CB 0.898 69.799 68.868 0.055 0.000 0.905 91 T HN 0.213 nan 8.240 nan 0.000 0.535 92 A N 3.317 126.079 122.820 -0.097 0.000 2.410 92 A HA 0.595 4.916 4.320 0.001 0.000 0.300 92 A C -1.928 175.472 177.584 -0.306 0.000 1.077 92 A CA -0.873 50.995 52.037 -0.282 0.000 0.610 92 A CB 0.482 19.175 19.000 -0.512 0.000 1.371 92 A HN 0.646 nan 8.150 nan 0.000 0.510 93 L N 1.325 122.339 121.223 -0.348 0.000 2.261 93 L HA 0.633 4.974 4.340 0.001 0.000 0.289 93 L C -1.409 175.171 176.870 -0.484 0.000 1.059 93 L CA -0.063 54.565 54.840 -0.353 0.000 0.816 93 L CB -0.418 41.423 42.059 -0.364 0.000 1.191 93 L HN 0.498 nan 8.230 nan 0.000 0.431 94 Y N 4.590 124.790 120.300 -0.167 0.000 2.308 94 Y HA 0.451 5.001 4.550 0.001 0.000 0.329 94 Y C -0.616 175.322 175.900 0.062 0.000 1.111 94 Y CA 0.126 58.203 58.100 -0.037 0.000 1.179 94 Y CB 1.007 39.422 38.460 -0.076 0.000 1.201 94 Y HN 0.421 nan 8.280 nan 0.000 0.483 95 Y N 1.687 122.322 120.300 0.559 0.000 2.393 95 Y HA 0.479 5.030 4.550 0.001 0.000 0.341 95 Y C 0.213 176.385 175.900 0.454 0.000 0.988 95 Y CA -1.553 56.848 58.100 0.502 0.000 1.078 95 Y CB 1.437 40.203 38.460 0.510 0.000 1.203 95 Y HN 0.798 nan 8.280 nan 0.000 0.453 96 c N 1.839 120.627 118.600 0.313 0.000 2.345 96 c HA 1.016 5.587 4.570 0.001 0.000 0.370 96 c C -0.359 173.630 174.090 -0.169 0.000 1.209 96 c CA -0.329 55.791 56.329 -0.349 0.000 2.133 96 c CB 0.495 42.560 42.510 -0.741 0.000 2.293 96 c HN 1.123 nan 8.230 nan 0.000 0.544 97 A N 2.938 125.600 122.820 -0.264 0.000 2.560 97 A HA 0.632 4.952 4.320 0.001 0.000 0.300 97 A C -0.921 176.572 177.584 -0.152 0.000 1.062 97 A CA -0.447 51.439 52.037 -0.251 0.000 0.767 97 A CB 0.788 19.514 19.000 -0.456 0.000 1.288 97 A HN 1.124 nan 8.150 nan 0.000 0.396 98 R N 3.814 124.217 120.500 -0.162 0.000 2.207 98 R HA 0.568 4.909 4.340 0.001 0.000 0.334 98 R C -1.139 175.138 176.300 -0.038 0.000 1.013 98 R CA -0.370 55.661 56.100 -0.115 0.000 0.858 98 R CB 0.005 30.094 30.300 -0.351 0.000 1.094 98 R HN 0.716 nan 8.270 nan 0.000 0.457 99 L N 4.578 125.881 121.223 0.134 0.000 2.439 99 L HA 0.441 4.782 4.340 0.001 0.000 0.261 99 L C -0.095 176.967 176.870 0.321 0.000 1.153 99 L CA -0.467 54.465 54.840 0.153 0.000 0.808 99 L CB 0.295 42.450 42.059 0.159 0.000 1.126 99 L HN 0.614 nan 8.230 nan 0.000 0.460 100 Y N 0.184 120.429 120.300 -0.091 0.000 3.017 100 Y HA 0.526 5.077 4.550 0.001 0.000 0.267 100 Y C -1.491 173.629 175.900 -1.300 0.000 1.967 100 Y CA -1.076 56.701 58.100 -0.539 0.000 1.048 100 Y CB 1.299 39.635 38.460 -0.207 0.000 2.447 100 Y HN 0.492 nan 8.280 nan 0.000 0.389 101 Y N -1.615 117.600 120.300 -1.808 0.000 2.765 101 Y HA 0.580 5.131 4.550 0.001 0.000 0.350 101 Y C -0.281 175.031 175.900 -0.980 0.000 1.196 101 Y CA -0.693 56.391 58.100 -1.694 0.000 1.119 101 Y CB 0.720 38.067 38.460 -1.856 0.000 1.368 101 Y HN 0.606 nan 8.280 nan 0.000 0.463 102 G N -0.123 108.429 108.800 -0.414 0.000 2.865 102 G HA2 0.058 4.018 3.960 0.001 0.000 0.204 102 G HA3 0.058 4.018 3.960 0.001 0.000 0.204 102 G C -0.093 174.885 174.900 0.129 0.000 1.140 102 G CA 0.183 45.182 45.100 -0.169 0.000 0.842 102 G HN 0.516 nan 8.290 nan 0.000 0.631 103 Y N 1.305 121.613 120.300 0.014 0.000 2.607 103 Y HA 0.381 4.931 4.550 0.001 0.000 0.266 103 Y C 1.885 177.701 175.900 -0.140 0.000 1.178 103 Y CA -0.995 57.114 58.100 0.016 0.000 1.226 103 Y CB 0.184 38.723 38.460 0.133 0.000 1.144 103 Y HN 0.374 nan 8.280 nan 0.000 0.528 104 G N -0.535 108.200 108.800 -0.109 0.000 2.162 104 G HA2 -0.351 3.610 3.960 0.001 0.000 0.260 104 G HA3 -0.351 3.610 3.960 0.001 0.000 0.260 104 G C -0.125 174.595 174.900 -0.300 0.000 0.976 104 G CA -0.205 44.602 45.100 -0.487 0.000 0.655 104 G HN 0.415 nan 8.290 nan 0.000 0.533 105 Y N -0.525 119.771 120.300 -0.008 0.000 2.486 105 Y HA 0.478 5.029 4.550 0.001 0.000 0.348 105 Y C 0.397 176.255 175.900 -0.070 0.000 1.000 105 Y CA -0.933 57.191 58.100 0.040 0.000 1.253 105 Y CB 0.424 38.914 38.460 0.050 0.000 1.140 105 Y HN 0.181 nan 8.280 nan 0.000 0.526 106 W N 5.852 127.072 121.300 -0.134 0.000 2.331 106 W HA 0.242 4.903 4.660 0.001 0.000 0.306 106 W C -0.312 176.083 176.519 -0.207 0.000 1.162 106 W CA -0.821 56.348 57.345 -0.294 0.000 1.232 106 W CB 0.089 29.302 29.460 -0.411 0.000 1.235 106 W HN 0.423 nan 8.180 nan 0.000 0.479 107 Y N 0.555 120.828 120.300 -0.046 0.000 2.782 107 Y HA 0.776 5.326 4.550 0.000 0.000 0.329 107 Y C -1.099 174.695 175.900 -0.176 0.000 1.192 107 Y CA -3.580 54.505 58.100 -0.024 0.000 1.216 107 Y CB 0.150 38.651 38.460 0.068 0.000 1.447 107 Y HN 0.172 nan 8.280 nan 0.000 0.616 108 F N 1.025 121.194 119.950 0.364 0.000 2.359 108 F HA 0.284 4.811 4.527 0.000 0.000 0.370 108 F C 0.832 176.607 175.800 -0.042 0.000 1.077 108 F CA -0.757 57.274 58.000 0.051 0.000 1.136 108 F CB 0.960 39.867 39.000 -0.155 0.000 1.387 108 F HN 0.667 nan 8.300 nan 0.000 0.468 109 D N 1.658 122.131 120.400 0.122 0.000 2.104 109 D HA -0.089 4.551 4.640 0.001 0.000 0.194 109 D C -0.104 176.153 176.300 -0.071 0.000 0.994 109 D CA 1.620 55.614 54.000 -0.010 0.000 0.830 109 D CB 0.444 41.269 40.800 0.042 0.000 0.959 109 D HN 0.136 nan 8.370 nan 0.000 0.452 110 V N 0.077 119.932 119.914 -0.099 0.000 2.697 110 V HA 0.244 4.365 4.120 0.001 0.000 0.296 110 V C -1.396 174.658 176.094 -0.067 0.000 1.140 110 V CA -0.927 61.330 62.300 -0.073 0.000 0.921 110 V CB 1.321 33.009 31.823 -0.226 0.000 1.036 110 V HN 0.109 nan 8.190 nan 0.000 0.438 111 W N 2.760 123.991 121.300 -0.114 0.000 2.449 111 W HA 0.694 5.354 4.660 0.000 0.000 0.331 111 W C 1.122 177.611 176.519 -0.051 0.000 1.119 111 W CA 0.445 57.722 57.345 -0.114 0.000 1.240 111 W CB 1.246 30.551 29.460 -0.257 0.000 1.251 111 W HN 0.790 nan 8.180 nan 0.000 0.576 112 G N 0.640 109.599 108.800 0.265 0.000 2.466 112 G HA2 0.341 4.302 3.960 0.001 0.000 0.279 112 G HA3 0.341 4.302 3.960 0.001 0.000 0.279 112 G C 0.510 175.621 174.900 0.352 0.000 1.410 112 G CA 0.257 45.521 45.100 0.273 0.000 1.065 112 G HN 0.678 nan 8.290 nan 0.000 0.547 113 A N -2.385 120.626 122.820 0.319 0.000 2.192 113 A HA 0.626 4.946 4.320 0.001 0.000 0.208 113 A C 1.212 178.963 177.584 0.279 0.000 1.220 113 A CA 1.315 53.514 52.037 0.271 0.000 0.900 113 A CB -0.236 18.852 19.000 0.146 0.000 0.937 113 A HN 2.541 nan 8.150 nan 0.000 0.487 114 G N -1.146 107.799 108.800 0.242 0.000 2.712 114 G HA2 0.253 4.213 3.960 0.001 0.000 0.686 114 G HA3 0.253 4.213 3.960 0.001 0.000 0.686 114 G C -0.520 174.388 174.900 0.013 0.000 1.181 114 G CA -0.423 44.661 45.100 -0.027 0.000 0.762 114 G HN 0.966 nan 8.290 nan 0.000 0.641 115 T N 0.337 114.901 114.554 0.017 0.000 2.900 115 T HA 0.759 5.109 4.350 0.001 0.000 0.295 115 T C 0.053 174.749 174.700 -0.006 0.000 1.044 115 T CA -0.194 61.908 62.100 0.004 0.000 0.995 115 T CB 1.954 70.842 68.868 0.033 0.000 1.072 115 T HN 1.194 nan 8.240 nan 0.000 0.473 116 T N 1.079 115.609 114.554 -0.039 0.000 2.733 116 T HA 0.535 4.885 4.350 0.001 0.000 0.294 116 T C 0.256 174.953 174.700 -0.004 0.000 0.956 116 T CA -0.818 61.254 62.100 -0.047 0.000 0.987 116 T CB 0.375 69.189 68.868 -0.090 0.000 0.920 116 T HN 0.552 nan 8.240 nan 0.000 0.470 117 V N 2.462 122.418 119.914 0.069 0.000 2.370 117 V HA 0.504 4.624 4.120 0.001 0.000 0.279 117 V C 0.264 176.394 176.094 0.060 0.000 1.029 117 V CA -0.782 61.571 62.300 0.088 0.000 0.870 117 V CB 0.855 32.792 31.823 0.190 0.000 0.984 117 V HN 0.951 nan 8.190 nan 0.000 0.451 118 T N 4.466 119.035 114.554 0.025 0.000 2.821 118 T HA 0.413 4.764 4.350 0.001 0.000 0.307 118 T C -0.064 174.679 174.700 0.071 0.000 1.034 118 T CA -0.336 61.778 62.100 0.023 0.000 0.953 118 T CB 1.165 69.993 68.868 -0.068 0.000 0.968 118 T HN 0.501 nan 8.240 nan 0.000 0.462 119 V N 4.251 124.219 119.914 0.089 0.000 2.339 119 V HA 0.611 4.731 4.120 0.001 0.000 0.261 119 V C 0.343 176.507 176.094 0.116 0.000 1.058 119 V CA -0.555 61.800 62.300 0.091 0.000 0.897 119 V CB -0.400 31.468 31.823 0.075 0.000 1.052 119 V HN 1.015 nan 8.190 nan 0.000 0.480 120 S N 2.077 117.860 115.700 0.137 0.000 2.547 120 S HA 0.370 4.840 4.470 0.001 0.000 0.270 120 S C 0.299 174.973 174.600 0.122 0.000 1.150 120 S CA -0.382 57.909 58.200 0.151 0.000 0.850 120 S CB 1.825 65.178 63.200 0.256 0.000 1.118 120 S HN 0.287 nan 8.310 nan 0.000 0.461 121 S N 0.918 116.664 115.700 0.076 0.000 2.515 121 S HA 0.245 4.715 4.470 0.001 0.000 0.231 121 S C 1.645 176.272 174.600 0.045 0.000 0.987 121 S CA 0.508 58.737 58.200 0.049 0.000 0.936 121 S CB -0.909 62.305 63.200 0.022 0.000 0.766 121 S HN 1.051 nan 8.310 nan 0.000 0.528 122 A N 2.505 125.355 122.820 0.050 0.000 2.911 122 A HA 0.093 4.413 4.320 0.001 0.000 0.841 122 A C 0.567 178.174 177.584 0.038 0.000 0.846 122 A CA 0.846 52.869 52.037 -0.024 0.000 2.816 122 A CB -0.188 18.720 19.000 -0.154 0.000 1.456 122 A HN 0.595 nan 8.150 nan 0.000 0.868 123 K N -3.364 117.079 120.400 0.072 0.000 2.610 123 K HA 0.455 4.776 4.320 0.001 0.000 0.278 123 K C -1.260 175.508 176.600 0.280 0.000 0.964 123 K CA -0.445 55.932 56.287 0.150 0.000 0.859 123 K CB 0.538 33.081 32.500 0.072 0.000 1.434 123 K HN 0.354 nan 8.250 nan 0.000 0.410 124 T N 2.048 116.758 114.554 0.261 0.000 2.817 124 T HA 0.145 4.496 4.350 0.001 0.000 0.295 124 T C -0.468 174.393 174.700 0.268 0.000 0.958 124 T CA 0.133 62.416 62.100 0.305 0.000 1.157 124 T CB 0.369 69.359 68.868 0.203 0.000 0.898 124 T HN 0.464 nan 8.240 nan 0.000 0.536 125 T N 6.821 121.576 114.554 0.336 0.000 2.791 125 T HA 0.402 4.753 4.350 0.001 0.000 0.288 125 T C -2.404 172.423 174.700 0.212 0.000 0.999 125 T CA -1.437 60.800 62.100 0.228 0.000 0.952 125 T CB 1.338 70.310 68.868 0.174 0.000 0.938 125 T HN 0.253 nan 8.240 nan 0.000 0.444 126 P HA 0.171 nan 4.420 nan 0.000 0.269 126 P C -2.523 174.798 177.300 0.034 0.000 1.209 126 P CA -1.292 61.884 63.100 0.126 0.000 0.776 126 P CB -0.250 31.516 31.700 0.110 0.000 0.876 127 P HA 0.037 nan 4.420 nan 0.000 0.276 127 P C -0.325 176.948 177.300 -0.045 0.000 1.235 127 P CA 0.148 63.256 63.100 0.013 0.000 0.772 127 P CB 0.543 32.187 31.700 -0.094 0.000 0.871 128 S N 2.181 117.839 115.700 -0.070 0.000 2.481 128 S HA 0.247 4.717 4.470 0.001 0.000 0.276 128 S C -0.082 174.232 174.600 -0.477 0.000 1.247 128 S CA -0.470 57.562 58.200 -0.279 0.000 1.053 128 S CB -0.238 62.795 63.200 -0.278 0.000 0.925 128 S HN 0.180 nan 8.310 nan 0.000 0.491 129 V N 7.133 126.751 119.914 -0.494 0.000 2.328 129 V HA 0.372 4.493 4.120 0.001 0.000 0.278 129 V C -1.201 174.643 176.094 -0.418 0.000 1.021 129 V CA -0.685 61.393 62.300 -0.370 0.000 0.838 129 V CB 0.392 32.110 31.823 -0.175 0.000 0.999 129 V HN 0.773 nan 8.190 nan 0.000 0.447 130 Y N 6.477 126.806 120.300 0.049 0.000 2.331 130 Y HA 0.473 5.023 4.550 0.001 0.000 0.338 130 Y C -2.071 173.871 175.900 0.070 0.000 0.976 130 Y CA -3.525 54.608 58.100 0.055 0.000 1.137 130 Y CB 1.413 39.904 38.460 0.052 0.000 1.172 130 Y HN 0.433 nan 8.280 nan 0.000 0.478 131 P HA 0.105 nan 4.420 nan 0.000 0.271 131 P C -0.886 176.521 177.300 0.178 0.000 1.233 131 P CA 0.123 63.336 63.100 0.189 0.000 0.764 131 P CB 0.801 32.605 31.700 0.173 0.000 0.825 132 L N 3.244 124.567 121.223 0.167 0.000 2.265 132 L HA 0.652 4.992 4.340 0.001 0.000 0.289 132 L C 0.661 177.577 176.870 0.076 0.000 1.033 132 L CA -0.507 54.403 54.840 0.116 0.000 0.814 132 L CB 1.152 43.276 42.059 0.109 0.000 1.203 132 L HN 0.348 nan 8.230 nan 0.000 0.423 133 A N 4.936 127.800 122.820 0.073 0.000 2.380 133 A HA 0.881 5.201 4.320 0.001 0.000 0.315 133 A C -2.507 175.109 177.584 0.053 0.000 1.101 133 A CA -1.605 50.470 52.037 0.063 0.000 0.771 133 A CB 0.917 20.016 19.000 0.165 0.000 1.287 133 A HN 0.486 nan 8.150 nan 0.000 0.436 134 P HA 0.125 nan 4.420 nan 0.000 0.261 134 P C 0.736 178.086 177.300 0.083 0.000 1.203 134 P CA 0.625 63.755 63.100 0.051 0.000 0.767 134 P CB 0.443 32.182 31.700 0.064 0.000 0.785 135 G N 2.568 111.402 108.800 0.056 0.000 2.421 135 G HA2 -0.079 3.881 3.960 0.001 0.000 0.238 135 G HA3 -0.079 3.881 3.960 0.001 0.000 0.238 135 G C 1.382 176.314 174.900 0.053 0.000 1.544 135 G CA -0.008 45.124 45.100 0.053 0.000 1.044 135 G HN 0.415 nan 8.290 nan 0.000 0.537 136 S N 0.138 115.861 115.700 0.038 0.000 2.356 136 S HA -0.090 4.380 4.470 0.001 0.000 0.223 136 S C 2.601 177.219 174.600 0.031 0.000 1.032 136 S CA 1.413 59.632 58.200 0.032 0.000 1.005 136 S CB -0.603 62.610 63.200 0.022 0.000 0.867 136 S HN 0.802 nan 8.310 nan 0.000 0.449 137 A N 1.137 123.973 122.820 0.027 0.000 2.272 137 A HA 0.270 4.590 4.320 0.001 0.000 0.213 137 A C 1.464 179.067 177.584 0.031 0.000 1.183 137 A CA 0.881 52.932 52.037 0.024 0.000 0.719 137 A CB -0.914 18.097 19.000 0.017 0.000 0.771 137 A HN 0.548 nan 8.150 nan 0.000 0.484 138 A N -0.063 122.783 122.820 0.044 0.000 2.474 138 A HA 0.205 4.525 4.320 0.001 0.000 0.224 138 A C 1.050 178.667 177.584 0.054 0.000 1.881 138 A CA 0.749 52.822 52.037 0.061 0.000 1.931 138 A CB -1.505 17.547 19.000 0.086 0.000 0.632 138 A HN 1.368 nan 8.150 nan 0.000 0.690 139 A N 0.834 123.677 122.820 0.039 0.000 2.906 139 A HA 0.534 4.855 4.320 0.001 0.000 0.289 139 A C 0.942 178.546 177.584 0.034 0.000 1.675 139 A CA 0.337 52.393 52.037 0.031 0.000 1.372 139 A CB -0.918 18.095 19.000 0.022 0.000 1.091 139 A HN 1.622 nan 8.150 nan 0.000 0.579 140 A N 1.940 124.787 122.820 0.045 0.000 2.492 140 A HA 0.558 4.879 4.320 0.001 0.000 0.254 140 A C 0.856 178.460 177.584 0.034 0.000 1.091 140 A CA 0.486 52.553 52.037 0.050 0.000 0.768 140 A CB -0.059 18.986 19.000 0.074 0.000 1.028 140 A HN 1.656 nan 8.150 nan 0.000 0.498 141 A N 2.154 124.991 122.820 0.028 0.000 2.263 141 A HA 0.633 4.954 4.320 0.001 0.000 0.318 141 A C 1.474 179.070 177.584 0.021 0.000 1.111 141 A CA 0.229 52.278 52.037 0.020 0.000 0.901 141 A CB 0.193 19.200 19.000 0.012 0.000 1.280 141 A HN 0.900 nan 8.150 nan 0.000 0.503 142 S N -0.342 115.367 115.700 0.015 0.000 2.365 142 S HA -0.096 4.375 4.470 0.001 0.000 0.225 142 S C 1.001 175.609 174.600 0.013 0.000 1.039 142 S CA 1.280 59.489 58.200 0.015 0.000 1.033 142 S CB -0.350 62.855 63.200 0.009 0.000 0.887 142 S HN 0.572 nan 8.310 nan 0.000 0.447 143 M N 0.460 120.061 119.600 0.003 0.000 2.573 143 M HA 0.564 5.044 4.480 0.001 0.000 0.309 143 M C -0.497 175.791 176.300 -0.019 0.000 1.202 143 M CA -0.392 54.901 55.300 -0.011 0.000 0.975 143 M CB 1.511 34.098 32.600 -0.021 0.000 1.600 143 M HN 0.014 nan 8.290 nan 0.000 0.479 144 V N 0.908 120.791 119.914 -0.052 0.000 2.752 144 V HA 0.380 4.500 4.120 0.001 0.000 0.302 144 V C -1.028 174.961 176.094 -0.176 0.000 1.133 144 V CA -0.275 61.976 62.300 -0.082 0.000 0.919 144 V CB 2.350 34.154 31.823 -0.031 0.000 1.026 144 V HN 0.922 nan 8.190 nan 0.000 0.429 145 T N 8.360 122.818 114.554 -0.160 0.000 2.738 145 T HA 0.562 4.913 4.350 0.001 0.000 0.298 145 T C 0.132 174.686 174.700 -0.243 0.000 0.962 145 T CA 0.119 62.109 62.100 -0.184 0.000 0.972 145 T CB 0.430 69.245 68.868 -0.088 0.000 0.928 145 T HN 0.486 nan 8.240 nan 0.000 0.474 146 L N 2.179 123.179 121.223 -0.371 0.000 2.970 146 L HA 0.943 5.284 4.340 0.001 0.000 0.214 146 L C 1.001 177.736 176.870 -0.225 0.000 1.317 146 L CA -0.679 53.935 54.840 -0.377 0.000 1.187 146 L CB 0.667 42.367 42.059 -0.598 0.000 2.155 146 L HN 0.785 nan 8.230 nan 0.000 0.554 147 G N -1.272 107.495 108.800 -0.053 0.000 2.352 147 G HA2 0.340 4.300 3.960 0.001 0.000 0.305 147 G HA3 0.340 4.300 3.960 0.001 0.000 0.305 147 G C -1.714 173.472 174.900 0.476 0.000 1.537 147 G CA -0.523 44.768 45.100 0.318 0.000 0.959 147 G HN 0.840 nan 8.290 nan 0.000 0.668 148 c N -0.151 118.742 118.600 0.487 0.000 2.498 148 c HA 0.847 5.417 4.570 0.001 0.000 0.316 148 c C 0.016 174.223 174.090 0.195 0.000 1.209 148 c CA -1.223 55.253 56.329 0.246 0.000 1.518 148 c CB 0.602 43.170 42.510 0.096 0.000 2.147 148 c HN 1.156 nan 8.230 nan 0.000 0.483 149 L N 3.598 124.937 121.223 0.193 0.000 2.319 149 L HA 0.666 5.006 4.340 0.001 0.000 0.280 149 L C -0.376 176.589 176.870 0.159 0.000 1.099 149 L CA 0.288 55.246 54.840 0.198 0.000 0.828 149 L CB 0.885 43.089 42.059 0.241 0.000 1.150 149 L HN 0.724 nan 8.230 nan 0.000 0.442 150 V N 5.301 125.306 119.914 0.153 0.000 2.326 150 V HA 0.472 4.592 4.120 0.001 0.000 0.281 150 V C -0.331 175.891 176.094 0.213 0.000 1.015 150 V CA -0.661 61.720 62.300 0.135 0.000 0.823 150 V CB 0.961 32.857 31.823 0.120 0.000 1.009 150 V HN 0.829 nan 8.190 nan 0.000 0.436 151 K N 2.978 123.469 120.400 0.153 0.000 2.378 151 K HA 0.802 5.123 4.320 0.001 0.000 0.252 151 K C 0.221 176.868 176.600 0.079 0.000 0.931 151 K CA -0.021 56.341 56.287 0.126 0.000 0.794 151 K CB 2.043 34.669 32.500 0.209 0.000 1.181 151 K HN 1.140 nan 8.250 nan 0.000 0.425 152 G N 2.913 111.686 108.800 -0.045 0.000 2.415 152 G HA2 -0.223 3.738 3.960 0.001 0.000 0.283 152 G HA3 -0.223 3.738 3.960 0.001 0.000 0.283 152 G C -0.905 174.010 174.900 0.025 0.000 1.014 152 G CA 0.776 45.847 45.100 -0.047 0.000 1.323 152 G HN 0.861 nan 8.290 nan 0.000 0.502 153 Y N -1.162 119.192 120.300 0.090 0.000 2.638 153 Y HA 0.901 5.451 4.550 0.001 0.000 0.339 153 Y C -0.746 175.317 175.900 0.271 0.000 1.084 153 Y CA -3.672 54.438 58.100 0.017 0.000 1.068 153 Y CB 1.341 39.632 38.460 -0.282 0.000 1.294 153 Y HN 0.626 nan 8.280 nan 0.000 0.480 154 F N 2.227 122.377 119.950 0.333 0.000 2.669 154 F HA 0.621 5.149 4.527 0.001 0.000 0.315 154 F C -3.035 173.021 175.800 0.427 0.000 1.109 154 F CA -1.680 56.568 58.000 0.414 0.000 1.028 154 F CB 2.266 41.424 39.000 0.263 0.000 1.287 154 F HN 0.468 nan 8.300 nan 0.000 0.452 155 P HA 0.247 nan 4.420 nan 0.000 0.310 155 P C -0.894 176.293 177.300 -0.187 0.000 1.309 155 P CA -0.274 62.330 63.100 -0.826 0.000 0.769 155 P CB 0.867 31.967 31.700 -1.000 0.000 1.327 156 E N 0.382 120.312 120.200 -0.449 0.000 2.467 156 E HA 0.071 4.421 4.350 0.001 0.000 0.264 156 E C -1.752 174.736 176.600 -0.187 0.000 1.020 156 E CA -0.445 55.755 56.400 -0.333 0.000 0.945 156 E CB -0.715 28.714 29.700 -0.452 0.000 0.942 156 E HN 0.393 nan 8.360 nan 0.000 0.449 157 P HA 0.344 nan 4.420 nan 0.000 0.307 157 P C -0.665 176.543 177.300 -0.153 0.000 1.307 157 P CA -0.579 62.435 63.100 -0.143 0.000 0.814 157 P CB 0.963 32.592 31.700 -0.117 0.000 1.311 158 V N -3.942 115.827 119.914 -0.241 0.000 3.126 158 V HA 0.967 5.087 4.120 0.001 0.000 0.314 158 V C -0.730 175.268 176.094 -0.160 0.000 1.138 158 V CA -0.668 61.476 62.300 -0.260 0.000 1.034 158 V CB 1.345 32.858 31.823 -0.517 0.000 1.075 158 V HN 0.857 nan 8.190 nan 0.000 0.442 159 T N -0.802 113.669 114.554 -0.139 0.000 2.903 159 T HA 0.831 5.181 4.350 0.001 0.000 0.299 159 T C -1.097 173.525 174.700 -0.130 0.000 1.093 159 T CA -0.722 61.313 62.100 -0.108 0.000 1.002 159 T CB 1.620 70.438 68.868 -0.083 0.000 1.127 159 T HN 1.229 nan 8.240 nan 0.000 0.488 160 V N 2.371 122.206 119.914 -0.132 0.000 2.610 160 V HA 0.717 4.837 4.120 0.001 0.000 0.298 160 V C -0.206 175.759 176.094 -0.216 0.000 1.067 160 V CA -0.597 61.577 62.300 -0.210 0.000 0.894 160 V CB 1.801 33.502 31.823 -0.202 0.000 1.015 160 V HN 1.382 nan 8.190 nan 0.000 0.432 161 T N 0.161 114.552 114.554 -0.270 0.000 2.906 161 T HA 0.775 5.125 4.350 0.001 0.000 0.295 161 T C -1.282 173.251 174.700 -0.279 0.000 1.075 161 T CA -0.725 61.270 62.100 -0.176 0.000 1.005 161 T CB 1.960 70.792 68.868 -0.060 0.000 1.136 161 T HN 0.394 nan 8.240 nan 0.000 0.498 162 W N 0.395 121.681 121.300 -0.024 0.000 2.570 162 W HA 0.549 5.209 4.660 0.000 0.000 0.337 162 W C 0.123 176.636 176.519 -0.010 0.000 1.067 162 W CA -0.567 56.768 57.345 -0.017 0.000 1.229 162 W CB 0.493 29.937 29.460 -0.027 0.000 1.355 162 W HN 0.720 nan 8.180 nan 0.000 0.555 163 N N 1.651 120.494 118.700 0.238 0.000 2.700 163 N HA -0.236 4.504 4.740 0.001 0.000 0.265 163 N C -0.081 175.478 175.510 0.081 0.000 0.975 163 N CA 1.454 54.585 53.050 0.135 0.000 0.800 163 N CB -1.489 37.076 38.487 0.130 0.000 0.908 163 N HN 0.539 nan 8.380 nan 0.000 0.551 164 S N -1.193 114.534 115.700 0.045 0.000 3.336 164 S HA -0.137 4.334 4.470 0.001 0.000 0.362 164 S C 1.407 176.023 174.600 0.027 0.000 0.941 164 S CA 1.564 59.774 58.200 0.017 0.000 1.297 164 S CB -1.497 61.710 63.200 0.012 0.000 0.915 164 S HN 1.308 nan 8.310 nan 0.000 0.527 165 G N 0.418 109.242 108.800 0.040 0.000 2.200 165 G HA2 -0.415 3.546 3.960 0.001 0.000 0.268 165 G HA3 -0.415 3.546 3.960 0.001 0.000 0.268 165 G C 1.046 175.972 174.900 0.043 0.000 0.986 165 G CA 1.230 46.355 45.100 0.041 0.000 0.677 165 G HN 1.697 nan 8.290 nan 0.000 0.532 166 S N -1.386 114.345 115.700 0.052 0.000 2.489 166 S HA 0.333 4.804 4.470 0.001 0.000 0.228 166 S C 0.922 175.550 174.600 0.046 0.000 0.995 166 S CA 0.703 58.929 58.200 0.043 0.000 0.934 166 S CB 0.090 63.316 63.200 0.043 0.000 0.771 166 S HN 0.383 nan 8.310 nan 0.000 0.522 167 L N 1.942 123.209 121.223 0.073 0.000 2.287 167 L HA 0.636 4.977 4.340 0.001 0.000 0.280 167 L C 0.870 177.774 176.870 0.057 0.000 1.055 167 L CA 0.002 54.877 54.840 0.057 0.000 0.863 167 L CB 0.647 42.752 42.059 0.077 0.000 1.245 167 L HN 0.255 nan 8.230 nan 0.000 0.432 168 A N 2.731 125.561 122.820 0.015 0.000 1.920 168 A HA 0.532 4.853 4.320 0.001 0.000 0.209 168 A C 1.311 178.873 177.584 -0.037 0.000 1.229 168 A CA 0.567 52.604 52.037 -0.000 0.000 0.671 168 A CB -0.297 18.699 19.000 -0.007 0.000 0.886 168 A HN 0.590 nan 8.150 nan 0.000 0.461 169 A N -0.405 122.388 122.820 -0.046 0.000 2.561 169 A HA 0.405 4.725 4.320 0.001 0.000 0.234 169 A C 1.475 178.988 177.584 -0.118 0.000 1.055 169 A CA 0.669 52.662 52.037 -0.073 0.000 0.756 169 A CB -1.002 17.964 19.000 -0.057 0.000 0.986 169 A HN 2.201 nan 8.150 nan 0.000 0.505 170 G N 0.262 108.970 108.800 -0.153 0.000 2.323 170 G HA2 0.004 3.964 3.960 0.001 0.000 0.292 170 G HA3 0.004 3.964 3.960 0.001 0.000 0.292 170 G C -0.097 174.633 174.900 -0.283 0.000 1.040 170 G CA 0.327 45.306 45.100 -0.201 0.000 0.942 170 G HN 1.529 nan 8.290 nan 0.000 0.506 171 V N -0.215 119.487 119.914 -0.353 0.000 2.735 171 V HA 0.712 4.832 4.120 0.001 0.000 0.310 171 V C -0.136 175.662 176.094 -0.494 0.000 1.061 171 V CA -0.980 61.142 62.300 -0.297 0.000 0.913 171 V CB 2.185 33.973 31.823 -0.058 0.000 1.005 171 V HN 0.485 nan 8.190 nan 0.000 0.428 172 H N 0.833 119.859 119.070 -0.073 0.000 2.637 172 H HA 0.752 5.309 4.556 0.001 0.000 0.363 172 H C -0.710 174.444 175.328 -0.289 0.000 1.131 172 H CA -0.493 55.387 56.048 -0.280 0.000 1.183 172 H CB 2.178 31.652 29.762 -0.479 0.000 1.637 172 H HN 0.679 nan 8.280 nan 0.000 0.531 173 T N 2.711 117.107 114.554 -0.263 0.000 2.879 173 T HA 0.371 4.721 4.350 0.001 0.000 0.290 173 T C -0.854 173.689 174.700 -0.260 0.000 0.993 173 T CA -0.796 61.219 62.100 -0.141 0.000 0.975 173 T CB 0.635 69.504 68.868 0.002 0.000 0.981 173 T HN 0.206 nan 8.240 nan 0.000 0.439 174 F N 3.156 123.175 119.950 0.114 0.000 2.397 174 F HA 0.493 5.020 4.527 0.001 0.000 0.331 174 F C -1.764 174.085 175.800 0.082 0.000 1.090 174 F CA -2.604 55.446 58.000 0.085 0.000 1.065 174 F CB 0.655 39.697 39.000 0.070 0.000 1.184 174 F HN 0.293 nan 8.300 nan 0.000 0.499 175 P HA 0.104 nan 4.420 nan 0.000 0.267 175 P C -0.579 176.834 177.300 0.189 0.000 1.205 175 P CA -0.194 63.002 63.100 0.160 0.000 0.765 175 P CB 0.465 32.242 31.700 0.128 0.000 0.828 176 A N 3.624 126.556 122.820 0.188 0.000 2.492 176 A HA 0.381 4.701 4.320 0.001 0.000 0.236 176 A C 0.345 178.087 177.584 0.263 0.000 1.078 176 A CA 0.007 52.187 52.037 0.238 0.000 0.773 176 A CB -0.130 19.034 19.000 0.273 0.000 1.023 176 A HN 0.483 nan 8.150 nan 0.000 0.504 177 V N 0.127 120.185 119.914 0.239 0.000 2.789 177 V HA 0.638 4.758 4.120 0.001 0.000 0.311 177 V C -0.230 175.852 176.094 -0.019 0.000 1.073 177 V CA -1.195 61.187 62.300 0.136 0.000 0.921 177 V CB 1.158 33.019 31.823 0.062 0.000 1.009 177 V HN 0.848 nan 8.190 nan 0.000 0.426 178 L N 2.419 123.557 121.223 -0.143 0.000 2.476 178 L HA 0.603 4.944 4.340 0.001 0.000 0.255 178 L C 0.277 177.005 176.870 -0.236 0.000 1.218 178 L CA 0.825 55.431 54.840 -0.390 0.000 0.819 178 L CB 0.595 42.475 42.059 -0.298 0.000 1.119 178 L HN 0.958 nan 8.230 nan 0.000 0.485 179 Q N 2.360 122.009 119.800 -0.252 0.000 4.251 179 Q HA 0.276 4.616 4.340 0.001 0.000 0.123 179 Q C -0.769 175.131 176.000 -0.166 0.000 0.844 179 Q CA 0.449 56.153 55.803 -0.165 0.000 0.857 179 Q CB 0.303 28.963 28.738 -0.130 0.000 1.516 179 Q HN 0.881 nan 8.270 nan 0.000 0.487 180 A N 0.815 123.540 122.820 -0.160 0.000 2.546 180 A HA 0.013 4.334 4.320 0.001 0.000 0.295 180 A C 0.927 178.386 177.584 -0.208 0.000 1.455 180 A CA 1.427 53.373 52.037 -0.151 0.000 0.730 180 A CB -1.920 17.014 19.000 -0.110 0.000 1.111 180 A HN 2.043 nan 8.150 nan 0.000 0.411 181 A N -2.049 120.599 122.820 -0.286 0.000 2.945 181 A HA -0.063 4.257 4.320 0.001 0.000 0.251 181 A C 0.253 177.516 177.584 -0.535 0.000 1.355 181 A CA 1.633 53.389 52.037 -0.467 0.000 0.905 181 A CB -1.943 16.828 19.000 -0.381 0.000 1.104 181 A HN 1.958 nan 8.150 nan 0.000 0.733 182 L N -2.924 118.078 121.223 -0.369 0.000 2.491 182 L HA 0.693 5.033 4.340 0.001 0.000 0.254 182 L C -0.779 175.875 176.870 -0.361 0.000 1.048 182 L CA -0.802 53.905 54.840 -0.221 0.000 0.855 182 L CB 2.104 44.075 42.059 -0.147 0.000 1.466 182 L HN 0.309 nan 8.230 nan 0.000 0.409 183 Y N -0.548 119.591 120.300 -0.269 0.000 2.406 183 Y HA 0.486 5.036 4.550 0.001 0.000 0.340 183 Y C -0.343 175.132 175.900 -0.708 0.000 0.975 183 Y CA -0.437 57.342 58.100 -0.535 0.000 1.056 183 Y CB 2.592 40.536 38.460 -0.859 0.000 1.210 183 Y HN 0.315 nan 8.280 nan 0.000 0.448 184 T N 5.526 119.987 114.554 -0.154 0.000 2.937 184 T HA 0.546 4.897 4.350 0.001 0.000 0.297 184 T C -1.261 173.502 174.700 0.106 0.000 0.991 184 T CA -0.630 61.441 62.100 -0.048 0.000 0.990 184 T CB 0.664 69.528 68.868 -0.006 0.000 0.991 184 T HN 0.460 nan 8.240 nan 0.000 0.440 185 L N 1.147 122.494 121.223 0.207 0.000 2.256 185 L HA 1.061 5.401 4.340 0.001 0.000 0.261 185 L C -0.125 176.877 176.870 0.220 0.000 1.022 185 L CA -0.967 54.011 54.840 0.230 0.000 0.828 185 L CB 1.468 43.686 42.059 0.265 0.000 1.374 185 L HN 0.573 nan 8.230 nan 0.000 0.436 186 S N -0.714 115.143 115.700 0.262 0.000 2.570 186 S HA 0.849 5.319 4.470 0.001 0.000 0.286 186 S C -0.551 174.298 174.600 0.415 0.000 1.099 186 S CA -0.521 57.848 58.200 0.281 0.000 0.913 186 S CB 1.483 64.804 63.200 0.202 0.000 1.085 186 S HN 0.964 nan 8.310 nan 0.000 0.480 187 S N 0.636 116.562 115.700 0.376 0.000 2.607 187 S HA 0.868 5.338 4.470 0.001 0.000 0.303 187 S C -1.005 173.937 174.600 0.571 0.000 1.086 187 S CA -0.496 57.989 58.200 0.474 0.000 0.995 187 S CB 1.211 64.653 63.200 0.404 0.000 1.084 187 S HN 1.393 nan 8.310 nan 0.000 0.507 188 S N 1.591 117.588 115.700 0.495 0.000 2.668 188 S HA 0.650 5.120 4.470 0.001 0.000 0.277 188 S C -1.037 173.514 174.600 -0.080 0.000 1.170 188 S CA -0.689 57.648 58.200 0.230 0.000 0.994 188 S CB 1.023 64.413 63.200 0.316 0.000 1.051 188 S HN 0.687 nan 8.310 nan 0.000 0.484 189 V N 2.555 122.147 119.914 -0.536 0.000 2.815 189 V HA 0.890 5.010 4.120 0.001 0.000 0.314 189 V C -0.914 174.898 176.094 -0.470 0.000 1.064 189 V CA -0.231 61.645 62.300 -0.707 0.000 0.952 189 V CB 2.313 33.263 31.823 -1.455 0.000 1.020 189 V HN 1.134 nan 8.190 nan 0.000 0.439 190 T N 4.711 119.060 114.554 -0.341 0.000 2.841 190 T HA 0.689 5.039 4.350 0.001 0.000 0.285 190 T C -0.692 173.889 174.700 -0.198 0.000 0.991 190 T CA -0.480 61.485 62.100 -0.225 0.000 0.966 190 T CB 1.234 70.026 68.868 -0.128 0.000 0.962 190 T HN 1.129 nan 8.240 nan 0.000 0.438 191 V N 0.001 119.811 119.914 -0.174 0.000 2.962 191 V HA 0.790 4.910 4.120 0.001 0.000 0.313 191 V C -3.203 172.862 176.094 -0.049 0.000 1.099 191 V CA -3.525 58.706 62.300 -0.115 0.000 0.971 191 V CB 1.775 33.519 31.823 -0.130 0.000 1.028 191 V HN 0.483 nan 8.190 nan 0.000 0.430 192 P HA 0.132 nan 4.420 nan 0.000 0.262 192 P C 0.939 178.270 177.300 0.052 0.000 1.182 192 P CA 0.516 63.624 63.100 0.014 0.000 0.761 192 P CB 0.941 32.653 31.700 0.019 0.000 0.795 193 S N 2.051 117.786 115.700 0.057 0.000 2.400 193 S HA -0.099 4.372 4.470 0.001 0.000 0.232 193 S C 0.832 175.504 174.600 0.119 0.000 1.025 193 S CA 1.339 59.601 58.200 0.103 0.000 0.993 193 S CB -0.477 62.770 63.200 0.078 0.000 0.808 193 S HN 0.629 nan 8.310 nan 0.000 0.478 194 S N 0.030 115.776 115.700 0.076 0.000 2.592 194 S HA 0.678 5.149 4.470 0.001 0.000 0.305 194 S C 0.088 174.728 174.600 0.067 0.000 1.118 194 S CA -0.185 58.052 58.200 0.061 0.000 1.075 194 S CB 1.159 64.380 63.200 0.035 0.000 1.107 194 S HN 0.144 nan 8.310 nan 0.000 0.503 195 S N 2.299 118.060 115.700 0.101 0.000 2.140 195 S HA 0.122 4.592 4.470 0.001 0.000 0.164 195 S C -1.180 173.546 174.600 0.211 0.000 0.730 195 S CA -0.382 57.886 58.200 0.114 0.000 1.748 195 S CB -0.555 62.701 63.200 0.094 0.000 1.134 195 S HN 0.863 nan 8.310 nan 0.000 0.485 196 W N 1.974 123.271 121.300 -0.006 0.000 3.571 196 W HA 0.505 5.165 4.660 0.000 0.000 0.294 196 W C -2.920 173.598 176.519 -0.001 0.000 1.257 196 W CA -1.058 56.286 57.345 -0.002 0.000 1.206 196 W CB 1.085 30.539 29.460 -0.009 0.000 1.325 196 W HN -0.148 nan 8.180 nan 0.000 0.546 197 P HA -0.103 nan 4.420 nan 0.000 0.229 197 P C 1.597 178.581 177.300 -0.527 0.000 1.160 197 P CA 1.951 64.299 63.100 -1.253 0.000 0.777 197 P CB 0.138 31.128 31.700 -1.182 0.000 0.814 198 S N -1.474 114.073 115.700 -0.254 0.000 2.421 198 S HA -0.224 4.246 4.470 0.001 0.000 0.239 198 S C 1.010 175.563 174.600 -0.078 0.000 1.054 198 S CA 1.311 59.438 58.200 -0.123 0.000 1.035 198 S CB -0.658 62.510 63.200 -0.053 0.000 0.840 198 S HN 0.248 nan 8.310 nan 0.000 0.475 199 E N -0.488 119.687 120.200 -0.041 0.000 2.404 199 E HA 0.423 4.774 4.350 0.001 0.000 0.264 199 E C -1.190 175.461 176.600 0.085 0.000 0.946 199 E CA -0.581 55.834 56.400 0.025 0.000 0.806 199 E CB 2.100 31.837 29.700 0.062 0.000 1.334 199 E HN 0.034 nan 8.360 nan 0.000 0.429 200 T N 0.704 115.331 114.554 0.122 0.000 2.771 200 T HA 0.363 4.713 4.350 0.001 0.000 0.291 200 T C -0.799 174.055 174.700 0.256 0.000 0.954 200 T CA -0.267 61.941 62.100 0.181 0.000 1.045 200 T CB 0.561 69.500 68.868 0.119 0.000 0.917 200 T HN 0.061 nan 8.240 nan 0.000 0.484 201 V N 4.625 124.757 119.914 0.363 0.000 2.483 201 V HA 0.517 4.638 4.120 0.001 0.000 0.297 201 V C -0.227 176.051 176.094 0.307 0.000 1.027 201 V CA -0.604 61.870 62.300 0.290 0.000 0.855 201 V CB 2.162 34.075 31.823 0.149 0.000 0.995 201 V HN 0.986 nan 8.190 nan 0.000 0.424 202 T N 3.773 118.504 114.554 0.295 0.000 2.881 202 T HA 0.334 4.684 4.350 0.001 0.000 0.291 202 T C -0.206 174.603 174.700 0.182 0.000 0.990 202 T CA -0.460 61.773 62.100 0.222 0.000 0.976 202 T CB 1.027 69.972 68.868 0.128 0.000 0.970 202 T HN 0.919 nan 8.240 nan 0.000 0.438 203 c N 2.896 121.484 118.600 -0.020 0.000 2.466 203 c HA 0.713 5.283 4.570 0.001 0.000 0.379 203 c C 0.031 173.909 174.090 -0.353 0.000 1.251 203 c CA -0.951 55.025 56.329 -0.589 0.000 2.263 203 c CB -0.871 40.770 42.510 -1.449 0.000 2.511 203 c HN 0.881 nan 8.230 nan 0.000 0.573 204 N N 1.674 120.140 118.700 -0.390 0.000 2.626 204 N HA 0.506 5.246 4.740 0.001 0.000 0.249 204 N C -0.942 174.417 175.510 -0.250 0.000 1.021 204 N CA -0.406 52.506 53.050 -0.229 0.000 0.886 204 N CB 1.611 40.009 38.487 -0.148 0.000 1.149 204 N HN 0.644 nan 8.380 nan 0.000 0.517 205 V N 1.014 120.799 119.914 -0.215 0.000 2.509 205 V HA 0.816 4.937 4.120 0.001 0.000 0.284 205 V C 0.110 176.122 176.094 -0.136 0.000 1.047 205 V CA -0.626 61.561 62.300 -0.189 0.000 0.952 205 V CB 1.211 32.928 31.823 -0.178 0.000 0.988 205 V HN 0.723 nan 8.190 nan 0.000 0.469 206 A N 3.363 126.104 122.820 -0.132 0.000 2.476 206 A HA 0.506 4.826 4.320 0.001 0.000 0.280 206 A C -0.813 176.720 177.584 -0.085 0.000 1.081 206 A CA -0.491 51.489 52.037 -0.096 0.000 0.753 206 A CB 0.671 19.615 19.000 -0.093 0.000 1.248 206 A HN 0.973 nan 8.150 nan 0.000 0.424 207 H N 6.071 125.026 119.070 -0.192 0.000 2.691 207 H HA 0.327 4.883 4.556 0.001 0.000 0.281 207 H C -2.061 173.181 175.328 -0.144 0.000 1.121 207 H CA -2.085 53.827 56.048 -0.227 0.000 1.254 207 H CB 1.776 31.389 29.762 -0.248 0.000 1.390 207 H HN 0.455 nan 8.280 nan 0.000 0.491 208 P HA -0.051 nan 4.420 nan 0.000 0.225 208 P C 1.245 178.332 177.300 -0.354 0.000 1.156 208 P CA 0.695 63.649 63.100 -0.243 0.000 0.787 208 P CB 0.206 31.811 31.700 -0.159 0.000 0.802 209 A N 0.894 123.333 122.820 -0.636 0.000 2.131 209 A HA -0.094 4.227 4.320 0.001 0.000 0.220 209 A C 1.864 179.219 177.584 -0.382 0.000 1.158 209 A CA 1.917 53.636 52.037 -0.531 0.000 0.665 209 A CB -1.035 17.618 19.000 -0.577 0.000 0.795 209 A HN 0.415 nan 8.150 nan 0.000 0.460 210 S N -2.119 113.340 115.700 -0.402 0.000 2.937 210 S HA 0.252 4.723 4.470 0.001 0.000 0.252 210 S C 0.298 174.855 174.600 -0.072 0.000 1.022 210 S CA 0.507 58.638 58.200 -0.115 0.000 1.079 210 S CB -0.656 62.586 63.200 0.071 0.000 1.035 210 S HN 0.741 nan 8.310 nan 0.000 0.594 211 S N 1.694 117.325 115.700 -0.115 0.000 3.243 211 S HA -0.138 4.332 4.470 0.001 0.000 0.333 211 S C -0.040 174.537 174.600 -0.039 0.000 0.913 211 S CA 1.015 59.171 58.200 -0.074 0.000 1.310 211 S CB -2.085 61.085 63.200 -0.049 0.000 0.894 211 S HN 0.768 nan 8.310 nan 0.000 0.498 212 T N 1.792 116.329 114.554 -0.029 0.000 2.840 212 T HA 0.458 4.809 4.350 0.001 0.000 0.287 212 T C -0.037 174.659 174.700 -0.007 0.000 0.991 212 T CA -0.891 61.212 62.100 0.006 0.000 0.964 212 T CB 1.516 70.417 68.868 0.056 0.000 0.954 212 T HN 0.298 nan 8.240 nan 0.000 0.438 213 K N 1.571 121.957 120.400 -0.024 0.000 2.166 213 K HA 0.861 5.182 4.320 0.001 0.000 0.245 213 K C -1.051 175.523 176.600 -0.043 0.000 0.967 213 K CA -0.981 55.281 56.287 -0.041 0.000 0.863 213 K CB 2.009 34.483 32.500 -0.043 0.000 1.107 213 K HN 0.270 nan 8.250 nan 0.000 0.436 214 V N 1.803 121.680 119.914 -0.063 0.000 2.752 214 V HA 0.127 4.248 4.120 0.001 0.000 0.302 214 V C -1.673 174.375 176.094 -0.076 0.000 1.133 214 V CA -0.898 61.364 62.300 -0.063 0.000 0.919 214 V CB 2.076 33.854 31.823 -0.075 0.000 1.026 214 V HN 0.749 nan 8.190 nan 0.000 0.429 215 D N 3.855 124.223 120.400 -0.053 0.000 2.472 215 D HA 0.317 4.958 4.640 0.001 0.000 0.234 215 D C -0.315 175.971 176.300 -0.023 0.000 1.088 215 D CA -0.572 53.398 54.000 -0.050 0.000 0.882 215 D CB 1.845 42.628 40.800 -0.028 0.000 1.037 215 D HN 0.213 nan 8.370 nan 0.000 0.520 216 K N 1.972 122.350 120.400 -0.036 0.000 2.263 216 K HA 0.128 4.448 4.320 0.001 0.000 0.282 216 K C -0.123 176.522 176.600 0.075 0.000 1.089 216 K CA -0.544 55.752 56.287 0.016 0.000 0.907 216 K CB 0.548 33.053 32.500 0.007 0.000 1.148 216 K HN 0.071 nan 8.250 nan 0.000 0.470 217 K N 5.346 125.807 120.400 0.101 0.000 2.379 217 K HA 0.130 4.451 4.320 0.001 0.000 0.284 217 K C -0.329 176.391 176.600 0.199 0.000 1.044 217 K CA -0.433 55.947 56.287 0.156 0.000 0.974 217 K CB 0.442 33.019 32.500 0.129 0.000 0.962 217 K HN 0.480 nan 8.250 nan 0.000 0.474 218 I N 6.533 127.270 120.570 0.278 0.000 2.322 218 I HA 0.069 4.239 4.170 0.001 0.000 0.292 218 I C 0.141 176.523 176.117 0.442 0.000 1.060 218 I CA -0.609 60.875 61.300 0.307 0.000 1.309 218 I CB 0.453 38.597 38.000 0.240 0.000 1.415 218 I HN 0.306 nan 8.210 nan 0.000 0.492 219 V N 6.243 126.355 119.914 0.329 0.000 2.439 219 V HA 0.498 4.619 4.120 0.001 0.000 0.282 219 V C -2.174 174.106 176.094 0.311 0.000 1.039 219 V CA -2.070 60.391 62.300 0.268 0.000 0.913 219 V CB 0.772 32.684 31.823 0.147 0.000 0.983 219 V HN 0.529 nan 8.190 nan 0.000 0.460 220 P HA 0.102 nan 4.420 nan 0.000 0.264 220 P C -0.162 177.218 177.300 0.133 0.000 1.183 220 P CA 0.103 63.310 63.100 0.177 0.000 0.763 220 P CB 0.327 31.951 31.700 -0.128 0.000 0.807 221 R N 1.919 122.509 120.500 0.151 0.000 4.154 221 R HA 0.318 4.659 4.340 0.001 0.000 0.186 221 R C 0.867 177.204 176.300 0.061 0.000 1.750 221 R CA -0.282 55.877 56.100 0.097 0.000 1.431 221 R CB -0.416 29.940 30.300 0.094 0.000 1.383 221 R HN 0.523 nan 8.270 nan 0.000 0.788 222 A N 0.000 122.844 122.820 0.040 0.000 2.254 222 A HA 0.000 4.320 4.320 0.001 0.000 0.244 222 A CA 0.000 52.049 52.037 0.020 0.000 0.836 222 A CB 0.000 19.000 19.000 0.001 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486