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 2rcy_1_B DATA FIRST_RESID 4 DATA SEQUENCE NIKLGFXGLG QXGSALAHGI ANANIIXXXX LFYYGPSKKX TTLNYXSSNE DATA SEQUENCE ELARHCXIIV CAVKPDIAGS VLNNIKPYLS SKLLISICGG LNIGKLEEXV DATA SEQUENCE GSENKIVWVX PNTPCLVGEG SFIYCSNKNV NSTDKKYVND IFNSCGIIHE DATA SEQUENCE IKEKDXDIAT AISGCGPAYV YLFIESLIDA GVKNGLSREL SKNLVLQTIK DATA SEQUENCE GSVEXVKKSD QPVQQLKDNI VSPGGITAVG LYSLEKNSFK YTVXNAVEAA DATA SEQUENCE CEKSKAXGS 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.543 175.510 0.056 0.000 1.280 4 N CA 0.000 53.087 53.050 0.061 0.000 0.885 4 N CB 0.000 38.518 38.487 0.051 0.000 1.341 5 I N 0.712 121.322 120.570 0.066 0.000 3.138 5 I HA 0.322 4.492 4.170 0.001 0.000 0.288 5 I C 0.120 176.256 176.117 0.031 0.000 1.148 5 I CA -0.004 61.300 61.300 0.007 0.000 1.315 5 I CB 0.501 38.445 38.000 -0.093 0.000 1.426 5 I HN -0.153 nan 8.210 nan 0.000 0.615 6 K N 3.261 123.679 120.400 0.031 0.000 2.274 6 K HA 0.569 4.890 4.320 0.001 0.000 0.262 6 K C -1.153 175.520 176.600 0.122 0.000 0.961 6 K CA -0.618 55.758 56.287 0.149 0.000 0.833 6 K CB 1.749 34.415 32.500 0.277 0.000 1.102 6 K HN 0.535 nan 8.250 nan 0.000 0.436 7 L N 1.794 123.105 121.223 0.147 0.000 2.309 7 L HA 0.556 4.896 4.340 0.001 0.000 0.282 7 L C -0.071 176.915 176.870 0.193 0.000 1.036 7 L CA -0.392 54.489 54.840 0.068 0.000 0.806 7 L CB 1.527 43.600 42.059 0.022 0.000 1.220 7 L HN 0.799 nan 8.230 nan 0.000 0.429 8 G N 3.002 111.828 108.800 0.043 0.000 2.643 8 G HA2 0.567 4.528 3.960 0.001 0.000 0.305 8 G HA3 0.567 4.528 3.960 0.001 0.000 0.305 8 G C -1.410 173.465 174.900 -0.042 0.000 1.387 8 G CA -0.299 44.889 45.100 0.145 0.000 0.982 8 G HN 0.350 nan 8.290 nan 0.000 0.501 12 L N 3.218 124.517 121.223 0.127 0.000 2.783 12 L HA 0.446 4.786 4.340 0.001 0.000 0.265 12 L C 0.899 177.761 176.870 -0.013 0.000 1.398 12 L CA 0.264 55.111 54.840 0.011 0.000 0.802 12 L CB 0.285 42.276 42.059 -0.113 0.000 1.126 12 L HN 0.777 nan 8.230 nan 0.000 0.529 13 G N -0.001 108.815 108.800 0.025 0.000 3.022 13 G HA2 0.216 4.177 3.960 0.001 0.000 0.157 13 G HA3 0.216 4.177 3.960 0.001 0.000 0.157 13 G C 0.119 175.031 174.900 0.019 0.000 1.468 13 G CA -0.153 44.961 45.100 0.024 0.000 1.058 13 G HN 0.311 nan 8.290 nan 0.000 0.581 17 S N 1.682 117.282 115.700 -0.167 0.000 2.368 17 S HA 0.250 4.720 4.470 0.001 0.000 0.224 17 S C 2.579 177.097 174.600 -0.136 0.000 1.029 17 S CA 1.926 59.971 58.200 -0.258 0.000 0.988 17 S CB -0.475 62.714 63.200 -0.017 0.000 0.838 17 S HN 1.242 nan 8.310 nan 0.000 0.462 18 A N 1.670 124.492 122.820 0.002 0.000 1.908 18 A HA 0.058 4.378 4.320 0.001 0.000 0.218 18 A C 2.248 179.863 177.584 0.052 0.000 1.181 18 A CA 1.618 53.693 52.037 0.064 0.000 0.627 18 A CB -0.849 18.197 19.000 0.077 0.000 0.818 18 A HN 0.497 nan 8.150 nan 0.000 0.445 19 L N -0.578 120.667 121.223 0.037 0.000 2.044 19 L HA 0.056 4.397 4.340 0.001 0.000 0.205 19 L C 2.745 179.559 176.870 -0.093 0.000 1.075 19 L CA 1.961 56.877 54.840 0.127 0.000 0.747 19 L CB -0.762 41.507 42.059 0.350 0.000 0.903 19 L HN 0.333 nan 8.230 nan 0.000 0.435 20 A N -1.189 121.271 122.820 -0.601 0.000 1.902 20 A HA -0.263 4.057 4.320 0.001 0.000 0.217 20 A C 2.090 179.382 177.584 -0.488 0.000 1.181 20 A CA 2.043 53.492 52.037 -0.981 0.000 0.623 20 A CB -1.071 17.029 19.000 -1.500 0.000 0.818 20 A HN 0.695 nan 8.150 nan 0.000 0.443 21 H N -1.305 117.636 119.070 -0.214 0.000 2.470 21 H HA 0.101 4.657 4.556 0.001 0.000 0.289 21 H C 2.290 177.584 175.328 -0.055 0.000 1.033 21 H CA 0.532 56.508 56.048 -0.121 0.000 1.331 21 H CB -0.001 29.697 29.762 -0.107 0.000 1.414 21 H HN 0.514 nan 8.280 nan 0.000 0.545 22 G N 0.560 109.403 108.800 0.071 0.000 2.408 22 G HA2 -0.168 3.793 3.960 0.001 0.000 0.217 22 G HA3 -0.168 3.793 3.960 0.001 0.000 0.217 22 G C 1.548 176.481 174.900 0.054 0.000 1.150 22 G CA 0.634 45.785 45.100 0.085 0.000 0.776 22 G HN 0.301 nan 8.290 nan 0.000 0.542 23 I N 1.186 121.770 120.570 0.024 0.000 2.353 23 I HA -0.043 4.127 4.170 0.001 0.000 0.248 23 I C 3.209 179.325 176.117 -0.002 0.000 1.119 23 I CA 0.794 62.093 61.300 -0.003 0.000 1.417 23 I CB -0.083 37.921 38.000 0.008 0.000 1.078 23 I HN 0.214 nan 8.210 nan 0.000 0.421 24 A N 1.050 123.868 122.820 -0.004 0.000 1.902 24 A HA -0.186 4.134 4.320 0.001 0.000 0.217 24 A C 2.008 179.600 177.584 0.013 0.000 1.181 24 A CA 1.756 53.795 52.037 0.002 0.000 0.623 24 A CB -0.583 18.422 19.000 0.009 0.000 0.818 24 A HN 0.390 nan 8.150 nan 0.000 0.443 25 N N 0.313 119.028 118.700 0.025 0.000 2.396 25 N HA -0.005 4.735 4.740 0.001 0.000 0.180 25 N C 1.617 177.136 175.510 0.015 0.000 1.028 25 N CA 1.183 54.245 53.050 0.021 0.000 0.893 25 N CB -0.397 38.107 38.487 0.027 0.000 0.967 25 N HN 0.484 nan 8.380 nan 0.000 0.440 26 A N 0.681 123.510 122.820 0.014 0.000 2.067 26 A HA -0.009 4.311 4.320 0.001 0.000 0.217 26 A C 0.311 177.894 177.584 -0.001 0.000 1.156 26 A CA 0.228 52.270 52.037 0.008 0.000 0.683 26 A CB -0.411 18.592 19.000 0.004 0.000 0.808 26 A HN 0.351 nan 8.150 nan 0.000 0.455 27 N N -1.314 117.384 118.700 -0.003 0.000 2.696 27 N HA -0.190 4.551 4.740 0.001 0.000 0.256 27 N C 0.449 175.952 175.510 -0.011 0.000 1.031 27 N CA 0.991 54.037 53.050 -0.006 0.000 0.730 27 N CB -1.360 37.124 38.487 -0.004 0.000 0.894 27 N HN 0.774 nan 8.380 nan 0.000 0.544 28 I N -4.160 116.400 120.570 -0.017 0.000 3.790 28 I HA 0.323 4.493 4.170 0.001 0.000 0.305 28 I C 0.666 176.776 176.117 -0.012 0.000 1.253 28 I CA 0.294 61.581 61.300 -0.022 0.000 1.355 28 I CB 0.246 38.222 38.000 -0.041 0.000 1.137 28 I HN 0.031 nan 8.210 nan 0.000 0.435 35 F N 2.210 122.300 119.950 0.235 0.000 2.611 35 F HA 0.984 5.512 4.527 0.001 0.000 0.324 35 F C 0.013 176.023 175.800 0.349 0.000 1.061 35 F CA -0.761 57.373 58.000 0.223 0.000 0.954 35 F CB 2.227 41.297 39.000 0.115 0.000 1.301 35 F HN 0.934 nan 8.300 nan 0.000 0.482 36 Y N 0.192 120.674 120.300 0.305 0.000 2.609 36 Y HA 0.689 5.239 4.550 0.001 0.000 0.336 36 Y C -2.364 173.612 175.900 0.126 0.000 1.129 36 Y CA -2.002 56.236 58.100 0.231 0.000 1.040 36 Y CB 1.238 39.803 38.460 0.174 0.000 1.310 36 Y HN 0.639 nan 8.280 nan 0.000 0.460 37 Y N 1.689 121.935 120.300 -0.091 0.000 2.492 37 Y HA 0.870 5.421 4.550 0.001 0.000 0.346 37 Y C -0.781 175.174 175.900 0.091 0.000 0.997 37 Y CA -0.751 57.175 58.100 -0.291 0.000 1.025 37 Y CB 2.293 40.587 38.460 -0.278 0.000 1.263 37 Y HN 1.127 nan 8.280 nan 0.000 0.454 38 G N 4.368 112.674 108.800 -0.824 0.000 2.690 38 G HA2 0.421 4.382 3.960 0.001 0.000 0.291 38 G HA3 0.421 4.382 3.960 0.001 0.000 0.291 38 G C -2.694 171.741 174.900 -0.775 0.000 1.403 38 G CA -1.599 43.126 45.100 -0.625 0.000 0.864 38 G HN 0.355 nan 8.290 nan 0.000 0.480 39 P HA 0.046 nan 4.420 nan 0.000 0.225 39 P C 0.404 177.683 177.300 -0.035 0.000 1.148 39 P CA 0.655 63.679 63.100 -0.126 0.000 0.779 39 P CB 0.429 32.117 31.700 -0.020 0.000 0.780 40 S N -1.335 114.347 115.700 -0.029 0.000 2.547 40 S HA 0.555 5.026 4.470 0.001 0.000 0.281 40 S C -0.082 174.549 174.600 0.052 0.000 1.118 40 S CA -0.703 57.499 58.200 0.004 0.000 0.947 40 S CB 1.751 64.954 63.200 0.005 0.000 1.053 40 S HN 0.113 nan 8.310 nan 0.000 0.482 41 K N 1.847 122.236 120.400 -0.018 0.000 2.382 41 K HA 0.467 4.788 4.320 0.001 0.000 0.275 41 K C -0.156 176.504 176.600 0.100 0.000 1.009 41 K CA 0.123 56.420 56.287 0.017 0.000 0.970 41 K CB 0.059 32.429 32.500 -0.218 0.000 0.934 41 K HN 0.531 nan 8.250 nan 0.000 0.479 45 T N 0.160 114.776 114.554 0.103 0.000 3.067 45 T HA 0.412 4.762 4.350 0.001 0.000 0.261 45 T C 1.570 176.298 174.700 0.046 0.000 1.110 45 T CA 1.024 63.160 62.100 0.060 0.000 1.113 45 T CB -0.813 68.088 68.868 0.054 0.000 0.917 45 T HN 1.097 nan 8.240 nan 0.000 0.499 46 L N 1.900 123.135 121.223 0.020 0.000 2.439 46 L HA 0.495 4.835 4.340 0.001 0.000 0.269 46 L C 0.449 177.473 176.870 0.256 0.000 1.179 46 L CA -0.817 54.058 54.840 0.059 0.000 0.828 46 L CB -0.550 41.508 42.059 -0.000 0.000 1.106 46 L HN 0.334 nan 8.230 nan 0.000 0.467 47 N N 1.348 120.153 118.700 0.175 0.000 2.442 47 N HA 0.237 4.978 4.740 0.001 0.000 0.265 47 N C -0.390 175.321 175.510 0.335 0.000 1.138 47 N CA 0.094 53.285 53.050 0.234 0.000 0.956 47 N CB 1.158 39.703 38.487 0.097 0.000 1.067 47 N HN 0.825 nan 8.380 nan 0.000 0.474 51 S N 0.342 115.662 115.700 -0.632 0.000 2.656 51 S HA 0.526 4.997 4.470 0.001 0.000 0.273 51 S C -0.012 174.107 174.600 -0.803 0.000 1.168 51 S CA -0.399 57.172 58.200 -1.049 0.000 0.817 51 S CB 0.756 63.605 63.200 -0.584 0.000 1.146 51 S HN 0.281 nan 8.310 nan 0.000 0.475 52 N N 0.473 118.747 118.700 -0.710 0.000 2.244 52 N HA -0.064 4.677 4.740 0.001 0.000 0.183 52 N C 1.174 176.561 175.510 -0.204 0.000 1.016 52 N CA 1.377 54.268 53.050 -0.265 0.000 0.866 52 N CB -0.146 38.290 38.487 -0.085 0.000 0.980 52 N HN 0.652 nan 8.380 nan 0.000 0.430 53 E N 0.647 120.696 120.200 -0.252 0.000 2.047 53 E HA -0.157 4.193 4.350 0.001 0.000 0.191 53 E C 2.407 178.744 176.600 -0.438 0.000 0.987 53 E CA 1.616 57.833 56.400 -0.304 0.000 0.799 53 E CB -0.369 29.144 29.700 -0.312 0.000 0.752 53 E HN 0.507 nan 8.360 nan 0.000 0.449 54 E N 1.077 121.046 120.200 -0.385 0.000 2.150 54 E HA -0.092 4.258 4.350 0.001 0.000 0.193 54 E C 1.894 178.325 176.600 -0.281 0.000 0.985 54 E CA 1.198 57.393 56.400 -0.342 0.000 0.814 54 E CB -0.868 28.644 29.700 -0.314 0.000 0.752 54 E HN 0.294 nan 8.360 nan 0.000 0.466 55 L N -0.498 120.570 121.223 -0.258 0.000 2.056 55 L HA 0.036 4.376 4.340 0.001 0.000 0.207 55 L C 2.884 179.682 176.870 -0.120 0.000 1.078 55 L CA 1.558 56.288 54.840 -0.183 0.000 0.749 55 L CB -0.239 41.748 42.059 -0.120 0.000 0.901 55 L HN 0.389 nan 8.230 nan 0.000 0.433 56 A N -0.229 122.522 122.820 -0.116 0.000 1.930 56 A HA -0.216 4.104 4.320 0.001 0.000 0.217 56 A C 2.273 179.818 177.584 -0.065 0.000 1.175 56 A CA 1.605 53.608 52.037 -0.056 0.000 0.627 56 A CB -0.462 18.547 19.000 0.015 0.000 0.815 56 A HN 0.429 nan 8.150 nan 0.000 0.443 57 R N -1.983 118.428 120.500 -0.149 0.000 2.092 57 R HA -0.089 4.251 4.340 0.001 0.000 0.231 57 R C 2.183 178.429 176.300 -0.089 0.000 1.119 57 R CA 1.582 57.602 56.100 -0.132 0.000 0.970 57 R CB -0.345 29.808 30.300 -0.246 0.000 0.864 57 R HN 0.784 nan 8.270 nan 0.000 0.440 58 H N -0.904 118.036 119.070 -0.217 0.000 2.384 58 H HA 0.139 4.696 4.556 0.001 0.000 0.300 58 H C 0.270 175.482 175.328 -0.194 0.000 1.057 58 H CA 0.695 56.597 56.048 -0.243 0.000 1.370 58 H CB 0.235 29.759 29.762 -0.397 0.000 1.417 58 H HN 0.111 nan 8.280 nan 0.000 0.527 62 I N 6.484 126.995 120.570 -0.098 0.000 2.436 62 I HA 0.430 4.600 4.170 0.001 0.000 0.289 62 I C -0.358 175.694 176.117 -0.108 0.000 1.010 62 I CA -0.654 60.591 61.300 -0.092 0.000 1.098 62 I CB 2.004 39.981 38.000 -0.039 0.000 1.266 62 I HN 0.105 nan 8.210 nan 0.000 0.434 63 V N 5.236 125.030 119.914 -0.201 0.000 2.350 63 V HA 0.189 4.310 4.120 0.001 0.000 0.276 63 V C -0.093 175.993 176.094 -0.013 0.000 1.028 63 V CA -0.670 61.530 62.300 -0.167 0.000 0.860 63 V CB 1.373 32.907 31.823 -0.482 0.000 0.990 63 V HN 0.897 nan 8.190 nan 0.000 0.453 64 C N 6.018 125.354 119.300 0.061 0.000 2.252 64 C HA 0.667 5.127 4.460 0.001 0.000 0.342 64 C C 1.214 176.291 174.990 0.146 0.000 1.110 64 C CA -0.093 58.985 59.018 0.101 0.000 1.581 64 C CB -0.908 26.882 27.740 0.084 0.000 2.087 64 C HN 1.002 nan 8.230 nan 0.000 0.500 65 A N 5.514 128.440 122.820 0.177 0.000 2.630 65 A HA 0.469 4.790 4.320 0.001 0.000 0.290 65 A C 0.475 178.154 177.584 0.158 0.000 1.267 65 A CA 0.102 52.258 52.037 0.200 0.000 0.950 65 A CB -0.354 18.813 19.000 0.280 0.000 1.144 65 A HN 1.180 nan 8.150 nan 0.000 0.527 66 V N -3.256 116.739 119.914 0.134 0.000 3.134 66 V HA 0.461 4.582 4.120 0.001 0.000 0.313 66 V C 0.135 176.285 176.094 0.095 0.000 1.069 66 V CA -1.337 61.029 62.300 0.110 0.000 1.048 66 V CB 0.685 32.570 31.823 0.103 0.000 1.119 66 V HN 0.300 nan 8.190 nan 0.000 0.461 67 K N 2.235 122.682 120.400 0.079 0.000 2.436 67 K HA 0.211 4.531 4.320 0.001 0.000 0.275 67 K C -1.765 174.870 176.600 0.060 0.000 0.999 67 K CA -0.872 55.456 56.287 0.068 0.000 0.980 67 K CB 0.731 33.265 32.500 0.057 0.000 0.919 67 K HN 0.524 nan 8.250 nan 0.000 0.484 68 P HA -0.207 nan 4.420 nan 0.000 0.219 68 P C 0.484 177.799 177.300 0.026 0.000 1.146 68 P CA 1.206 64.329 63.100 0.038 0.000 0.808 68 P CB 0.104 31.828 31.700 0.039 0.000 0.779 69 D N 0.273 120.691 120.400 0.030 0.000 2.269 69 D HA -0.124 4.516 4.640 0.001 0.000 0.208 69 D C 1.574 177.889 176.300 0.026 0.000 0.963 69 D CA 1.047 55.062 54.000 0.024 0.000 0.864 69 D CB -0.509 40.307 40.800 0.026 0.000 0.936 69 D HN 0.330 nan 8.370 nan 0.000 0.505 70 I N -3.872 116.719 120.570 0.035 0.000 4.082 70 I HA 0.446 4.617 4.170 0.001 0.000 0.337 70 I C 2.084 178.225 176.117 0.042 0.000 1.352 70 I CA -0.302 61.022 61.300 0.039 0.000 1.097 70 I CB 0.442 38.472 38.000 0.050 0.000 1.048 70 I HN -0.114 nan 8.210 nan 0.000 0.393 71 A N 1.958 124.800 122.820 0.036 0.000 2.015 71 A HA 0.090 4.411 4.320 0.001 0.000 0.219 71 A C 2.308 179.903 177.584 0.018 0.000 1.163 71 A CA 1.525 53.582 52.037 0.033 0.000 0.646 71 A CB -1.252 17.764 19.000 0.027 0.000 0.806 71 A HN 0.525 nan 8.150 nan 0.000 0.448 72 G N 0.122 108.927 108.800 0.009 0.000 2.418 72 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 72 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 72 G C 1.927 176.831 174.900 0.006 0.000 1.158 72 G CA 1.673 46.773 45.100 -0.001 0.000 0.771 72 G HN 0.822 nan 8.290 nan 0.000 0.545 73 S N -0.223 115.487 115.700 0.017 0.000 2.446 73 S HA 0.063 4.533 4.470 0.001 0.000 0.225 73 S C 2.219 176.838 174.600 0.030 0.000 1.016 73 S CA 0.935 59.147 58.200 0.021 0.000 0.943 73 S CB 0.019 63.235 63.200 0.026 0.000 0.786 73 S HN 0.074 nan 8.310 nan 0.000 0.508 74 V N 2.133 122.071 119.914 0.041 0.000 2.323 74 V HA -0.010 4.111 4.120 0.001 0.000 0.244 74 V C 2.470 178.589 176.094 0.043 0.000 1.041 74 V CA 1.539 63.872 62.300 0.054 0.000 1.025 74 V CB -0.736 31.132 31.823 0.075 0.000 0.656 74 V HN 0.447 nan 8.190 nan 0.000 0.451 75 L N 0.315 121.556 121.223 0.030 0.000 2.217 75 L HA -0.112 4.228 4.340 0.001 0.000 0.211 75 L C 2.437 179.311 176.870 0.008 0.000 1.107 75 L CA 1.204 56.055 54.840 0.019 0.000 0.783 75 L CB -0.630 41.432 42.059 0.005 0.000 0.919 75 L HN 0.418 nan 8.230 nan 0.000 0.442 76 N N 0.392 119.094 118.700 0.004 0.000 2.244 76 N HA -0.161 4.580 4.740 0.001 0.000 0.183 76 N C 1.418 176.925 175.510 -0.005 0.000 1.016 76 N CA 0.998 54.043 53.050 -0.008 0.000 0.866 76 N CB 0.071 38.554 38.487 -0.007 0.000 0.980 76 N HN 0.370 nan 8.380 nan 0.000 0.430 77 N N 1.173 119.886 118.700 0.021 0.000 2.216 77 N HA -0.070 4.670 4.740 0.001 0.000 0.183 77 N C 1.800 177.377 175.510 0.111 0.000 1.017 77 N CA 0.768 53.848 53.050 0.050 0.000 0.861 77 N CB -0.130 38.386 38.487 0.049 0.000 0.986 77 N HN 0.557 nan 8.380 nan 0.000 0.428 78 I N -1.780 118.851 120.570 0.102 0.000 3.684 78 I HA 0.155 4.325 4.170 0.001 0.000 0.304 78 I C 1.937 178.097 176.117 0.071 0.000 1.278 78 I CA 0.265 61.680 61.300 0.192 0.000 1.272 78 I CB 0.035 38.105 38.000 0.118 0.000 1.029 78 I HN -0.156 nan 8.210 nan 0.000 0.458 79 K N 2.277 122.654 120.400 -0.039 0.000 2.074 79 K HA -0.104 4.217 4.320 0.001 0.000 0.209 79 K C -0.721 175.758 176.600 -0.201 0.000 1.048 79 K CA 1.869 58.098 56.287 -0.097 0.000 0.926 79 K CB -0.827 31.620 32.500 -0.088 0.000 0.713 79 K HN 0.366 nan 8.250 nan 0.000 0.444 80 P HA -0.017 nan 4.420 nan 0.000 0.253 80 P C -0.518 176.407 177.300 -0.625 0.000 1.260 80 P CA 0.736 63.497 63.100 -0.564 0.000 0.800 80 P CB 0.005 31.266 31.700 -0.732 0.000 1.162 81 Y N -1.806 118.470 120.300 -0.039 0.000 2.641 81 Y HA 0.338 4.888 4.550 0.001 0.000 0.248 81 Y C 1.376 177.249 175.900 -0.046 0.000 1.170 81 Y CA -0.265 57.809 58.100 -0.045 0.000 1.201 81 Y CB 0.188 38.616 38.460 -0.052 0.000 1.232 81 Y HN -0.202 nan 8.280 nan 0.000 0.537 82 L N 0.368 121.613 121.223 0.038 0.000 2.700 82 L HA 0.311 4.652 4.340 0.001 0.000 0.234 82 L C 1.221 178.087 176.870 -0.006 0.000 1.156 82 L CA -0.129 54.720 54.840 0.015 0.000 0.946 82 L CB -0.174 41.885 42.059 0.000 0.000 1.216 82 L HN 0.262 nan 8.230 nan 0.000 0.493 83 S N 0.090 115.786 115.700 -0.008 0.000 2.498 83 S HA 0.416 4.887 4.470 0.001 0.000 0.281 83 S C 1.423 176.012 174.600 -0.018 0.000 1.265 83 S CA 0.490 58.680 58.200 -0.016 0.000 1.071 83 S CB -0.005 63.185 63.200 -0.017 0.000 0.894 83 S HN 0.530 nan 8.310 nan 0.000 0.491 84 S N 0.777 116.464 115.700 -0.022 0.000 2.981 84 S HA -0.183 4.287 4.470 0.001 0.000 0.274 84 S C 0.430 175.004 174.600 -0.042 0.000 1.297 84 S CA 1.898 60.080 58.200 -0.029 0.000 1.266 84 S CB -1.666 61.517 63.200 -0.029 0.000 1.542 84 S HN 0.810 nan 8.310 nan 0.000 0.674 85 K N 0.260 120.637 120.400 -0.038 0.000 2.172 85 K HA 0.724 5.045 4.320 0.001 0.000 0.276 85 K C -0.212 176.360 176.600 -0.047 0.000 1.013 85 K CA -0.569 55.688 56.287 -0.051 0.000 0.913 85 K CB 1.284 33.763 32.500 -0.037 0.000 1.055 85 K HN 0.429 nan 8.250 nan 0.000 0.461 86 L N 4.662 125.843 121.223 -0.069 0.000 2.283 86 L HA 0.314 4.654 4.340 0.001 0.000 0.287 86 L C -1.238 175.609 176.870 -0.038 0.000 1.073 86 L CA -0.440 54.368 54.840 -0.055 0.000 0.822 86 L CB 0.306 42.313 42.059 -0.086 0.000 1.186 86 L HN 0.501 nan 8.230 nan 0.000 0.436 87 L N 7.354 128.571 121.223 -0.010 0.000 2.257 87 L HA 0.535 4.876 4.340 0.001 0.000 0.290 87 L C -0.487 176.403 176.870 0.033 0.000 1.044 87 L CA -0.236 54.607 54.840 0.005 0.000 0.810 87 L CB 1.006 43.072 42.059 0.011 0.000 1.193 87 L HN 0.650 nan 8.230 nan 0.000 0.425 88 I N 2.667 123.259 120.570 0.036 0.000 2.354 88 I HA 0.667 4.838 4.170 0.001 0.000 0.292 88 I C -0.453 175.731 176.117 0.112 0.000 0.989 88 I CA 0.138 61.490 61.300 0.088 0.000 1.188 88 I CB 1.873 39.939 38.000 0.110 0.000 1.342 88 I HN 0.569 nan 8.210 nan 0.000 0.457 89 S N 6.004 121.811 115.700 0.177 0.000 2.482 89 S HA 0.612 5.083 4.470 0.001 0.000 0.303 89 S C 0.438 175.241 174.600 0.338 0.000 1.091 89 S CA -0.822 57.504 58.200 0.211 0.000 1.057 89 S CB 1.090 64.379 63.200 0.149 0.000 1.031 89 S HN 0.772 nan 8.310 nan 0.000 0.485 90 I N 1.099 121.836 120.570 0.279 0.000 4.025 90 I HA 0.465 4.635 4.170 0.001 0.000 0.336 90 I C -0.072 176.228 176.117 0.305 0.000 1.390 90 I CA -0.450 61.016 61.300 0.276 0.000 1.099 90 I CB -0.207 37.926 38.000 0.222 0.000 1.049 90 I HN 0.333 nan 8.210 nan 0.000 0.394 91 C N 3.327 122.811 119.300 0.308 0.000 2.634 91 C HA 0.464 4.925 4.460 0.001 0.000 0.418 91 C C 1.516 176.729 174.990 0.371 0.000 1.373 91 C CA -0.302 58.861 59.018 0.243 0.000 1.756 91 C CB -0.524 27.288 27.740 0.120 0.000 2.589 91 C HN 0.636 nan 8.230 nan 0.000 0.602 92 G N 1.983 110.943 108.800 0.266 0.000 2.378 92 G HA2 0.459 4.419 3.960 0.001 0.000 0.255 92 G HA3 0.459 4.419 3.960 0.001 0.000 0.255 92 G C 0.968 176.015 174.900 0.245 0.000 1.270 92 G CA 0.550 45.823 45.100 0.289 0.000 0.876 92 G HN 1.719 nan 8.290 nan 0.000 0.521 93 G N 1.507 110.519 108.800 0.353 0.000 2.498 93 G HA2 -0.280 3.680 3.960 0.001 0.000 0.229 93 G HA3 -0.280 3.680 3.960 0.001 0.000 0.229 93 G C 0.729 175.589 174.900 -0.067 0.000 1.156 93 G CA 0.229 45.435 45.100 0.177 0.000 0.680 93 G HN 0.918 nan 8.290 nan 0.000 0.512 94 L N 3.236 124.339 121.223 -0.200 0.000 2.617 94 L HA 0.240 4.580 4.340 0.001 0.000 0.282 94 L C 1.017 177.202 176.870 -1.142 0.000 1.174 94 L CA -0.100 54.468 54.840 -0.454 0.000 1.016 94 L CB -0.653 41.231 42.059 -0.290 0.000 1.337 94 L HN 0.637 nan 8.230 nan 0.000 0.460 95 N N 2.411 120.511 118.700 -1.001 0.000 2.327 95 N HA 0.160 4.900 4.740 0.001 0.000 0.257 95 N C 1.054 176.197 175.510 -0.611 0.000 1.281 95 N CA -0.603 51.762 53.050 -1.142 0.000 0.942 95 N CB 0.811 39.052 38.487 -0.411 0.000 1.199 95 N HN 0.287 nan 8.380 nan 0.000 0.532 96 I N -0.894 119.508 120.570 -0.280 0.000 2.194 96 I HA -0.233 3.937 4.170 0.001 0.000 0.246 96 I C 2.365 178.419 176.117 -0.105 0.000 1.093 96 I CA 1.796 63.032 61.300 -0.106 0.000 1.355 96 I CB -0.947 37.075 38.000 0.036 0.000 1.046 96 I HN 0.852 nan 8.210 nan 0.000 0.413 97 G N 0.931 109.674 108.800 -0.096 0.000 2.476 97 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 97 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 97 G C 1.769 176.611 174.900 -0.096 0.000 1.164 97 G CA 0.673 45.727 45.100 -0.075 0.000 0.768 97 G HN 0.203 nan 8.290 nan 0.000 0.560 98 K N 0.127 120.439 120.400 -0.147 0.000 2.057 98 K HA 0.104 4.424 4.320 0.001 0.000 0.206 98 K C 2.599 179.121 176.600 -0.131 0.000 1.050 98 K CA 0.559 56.761 56.287 -0.142 0.000 0.935 98 K CB -0.520 31.869 32.500 -0.185 0.000 0.715 98 K HN 0.360 nan 8.250 nan 0.000 0.439 99 L N 0.866 121.990 121.223 -0.165 0.000 2.093 99 L HA -0.138 4.202 4.340 0.001 0.000 0.208 99 L C 2.178 179.005 176.870 -0.072 0.000 1.085 99 L CA 1.181 55.948 54.840 -0.122 0.000 0.755 99 L CB -0.306 41.669 42.059 -0.140 0.000 0.904 99 L HN 0.196 nan 8.230 nan 0.000 0.435 100 E N 0.250 120.411 120.200 -0.064 0.000 2.208 100 E HA -0.088 4.263 4.350 0.001 0.000 0.193 100 E C 1.220 177.796 176.600 -0.041 0.000 0.988 100 E CA 0.664 57.039 56.400 -0.041 0.000 0.828 100 E CB 0.025 29.706 29.700 -0.031 0.000 0.763 100 E HN 0.610 nan 8.360 nan 0.000 0.478 104 G N 1.554 110.335 108.800 -0.031 0.000 2.650 104 G HA2 0.208 4.168 3.960 0.001 0.000 0.686 104 G HA3 0.208 4.168 3.960 0.001 0.000 0.686 104 G C 0.188 175.075 174.900 -0.021 0.000 1.205 104 G CA 0.125 45.209 45.100 -0.028 0.000 0.781 104 G HN 1.798 nan 8.290 nan 0.000 0.648 105 S N -1.295 114.394 115.700 -0.017 0.000 2.710 105 S HA 0.491 4.961 4.470 0.001 0.000 0.224 105 S C 1.576 176.172 174.600 -0.007 0.000 0.948 105 S CA 1.457 59.651 58.200 -0.010 0.000 0.949 105 S CB 0.485 63.680 63.200 -0.008 0.000 0.778 105 S HN 1.828 nan 8.310 nan 0.000 0.498 106 E N 1.810 122.003 120.200 -0.012 0.000 2.216 106 E HA 0.162 4.513 4.350 0.001 0.000 0.192 106 E C 0.696 177.290 176.600 -0.009 0.000 0.973 106 E CA 0.200 56.593 56.400 -0.011 0.000 0.851 106 E CB -0.412 29.277 29.700 -0.017 0.000 0.804 106 E HN 0.634 nan 8.360 nan 0.000 0.477 107 N N 1.098 119.791 118.700 -0.011 0.000 2.467 107 N HA 0.140 4.880 4.740 0.001 0.000 0.262 107 N C -0.547 174.964 175.510 0.002 0.000 1.234 107 N CA -0.134 52.911 53.050 -0.008 0.000 0.952 107 N CB 0.959 39.439 38.487 -0.012 0.000 1.158 107 N HN 0.222 nan 8.380 nan 0.000 0.463 108 K N 1.694 122.096 120.400 0.003 0.000 2.338 108 K HA 0.286 4.606 4.320 0.001 0.000 0.290 108 K C -0.286 176.329 176.600 0.025 0.000 1.069 108 K CA 0.309 56.605 56.287 0.014 0.000 0.941 108 K CB 0.156 32.658 32.500 0.004 0.000 1.023 108 K HN 0.379 nan 8.250 nan 0.000 0.477 109 I N 3.379 123.975 120.570 0.043 0.000 2.410 109 I HA 0.201 4.371 4.170 0.001 0.000 0.286 109 I C -0.832 175.350 176.117 0.108 0.000 1.009 109 I CA -1.038 60.298 61.300 0.061 0.000 1.111 109 I CB 1.831 39.856 38.000 0.041 0.000 1.262 109 I HN 0.251 nan 8.210 nan 0.000 0.443 110 V N 7.159 127.153 119.914 0.132 0.000 2.487 110 V HA 0.482 4.602 4.120 0.001 0.000 0.298 110 V C -1.708 174.549 176.094 0.271 0.000 1.028 110 V CA -0.349 62.071 62.300 0.200 0.000 0.860 110 V CB 1.967 33.878 31.823 0.147 0.000 0.991 110 V HN 0.757 nan 8.190 nan 0.000 0.427 111 W N 7.697 129.052 121.300 0.093 0.000 2.283 111 W HA 0.696 5.356 4.660 0.001 0.000 0.317 111 W C -0.803 175.762 176.519 0.076 0.000 1.042 111 W CA -0.750 56.635 57.345 0.067 0.000 1.348 111 W CB 0.940 30.432 29.460 0.053 0.000 1.216 111 W HN 0.515 nan 8.180 nan 0.000 0.404 115 N N -2.467 116.100 118.700 -0.222 0.000 2.455 115 N HA 0.405 5.145 4.740 0.001 0.000 0.278 115 N C 0.725 176.191 175.510 -0.073 0.000 1.291 115 N CA -0.055 52.908 53.050 -0.145 0.000 0.780 115 N CB 0.599 38.965 38.487 -0.201 0.000 1.520 115 N HN 0.476 nan 8.380 nan 0.000 0.486 116 T N -3.676 110.871 114.554 -0.013 0.000 2.803 116 T HA -0.029 4.321 4.350 0.001 0.000 0.269 116 T C -1.113 173.615 174.700 0.047 0.000 1.052 116 T CA 1.197 63.324 62.100 0.045 0.000 1.136 116 T CB -1.422 67.496 68.868 0.085 0.000 0.864 116 T HN 0.414 nan 8.240 nan 0.000 0.467 117 P HA -0.002 nan 4.420 nan 0.000 0.227 117 P C 1.760 179.076 177.300 0.028 0.000 1.145 117 P CA 0.718 63.829 63.100 0.018 0.000 0.769 117 P CB -0.810 30.868 31.700 -0.037 0.000 0.769 118 C N -3.193 116.132 119.300 0.040 0.000 2.456 118 C HA 0.045 4.506 4.460 0.001 0.000 0.279 118 C C 2.340 177.417 174.990 0.145 0.000 1.427 118 C CA -0.317 58.791 59.018 0.151 0.000 1.778 118 C CB -2.166 25.767 27.740 0.321 0.000 1.842 118 C HN 0.133 nan 8.230 nan 0.000 0.531 119 L N 2.817 124.103 121.223 0.106 0.000 2.079 119 L HA -0.019 4.321 4.340 0.001 0.000 0.210 119 L C 2.329 179.241 176.870 0.071 0.000 1.081 119 L CA 2.424 57.317 54.840 0.089 0.000 0.752 119 L CB -0.379 41.723 42.059 0.072 0.000 0.896 119 L HN 0.455 nan 8.230 nan 0.000 0.433 120 V N -2.541 117.411 119.914 0.065 0.000 3.499 120 V HA 0.501 4.621 4.120 0.001 0.000 0.308 120 V C 1.335 177.466 176.094 0.062 0.000 1.319 120 V CA 0.115 62.446 62.300 0.053 0.000 1.194 120 V CB -1.098 30.752 31.823 0.045 0.000 1.072 120 V HN 0.570 nan 8.190 nan 0.000 0.426 121 G N 1.061 109.912 108.800 0.085 0.000 2.198 121 G HA2 -0.299 3.661 3.960 0.001 0.000 0.260 121 G HA3 -0.299 3.661 3.960 0.001 0.000 0.260 121 G C 0.146 175.110 174.900 0.106 0.000 1.025 121 G CA 0.647 45.809 45.100 0.103 0.000 0.769 121 G HN 0.725 nan 8.290 nan 0.000 0.507 122 E N -0.158 120.094 120.200 0.088 0.000 3.575 122 E HA 0.470 4.821 4.350 0.001 0.000 0.201 122 E C 1.153 177.756 176.600 0.004 0.000 0.999 122 E CA 0.368 56.803 56.400 0.058 0.000 1.315 122 E CB -0.125 29.598 29.700 0.038 0.000 1.146 122 E HN 0.637 nan 8.360 nan 0.000 0.453 123 G N -0.236 108.564 108.800 -0.001 0.000 2.539 123 G HA2 0.326 4.287 3.960 0.001 0.000 0.258 123 G HA3 0.326 4.287 3.960 0.001 0.000 0.258 123 G C -0.512 174.089 174.900 -0.500 0.000 1.202 123 G CA -0.399 44.508 45.100 -0.322 0.000 0.851 123 G HN 0.174 nan 8.290 nan 0.000 0.556 124 S N -0.304 114.986 115.700 -0.683 0.000 2.478 124 S HA 0.743 5.213 4.470 0.001 0.000 0.312 124 S C -1.142 173.063 174.600 -0.658 0.000 1.094 124 S CA -0.720 57.206 58.200 -0.456 0.000 1.081 124 S CB 0.197 63.263 63.200 -0.223 0.000 1.007 124 S HN 0.331 nan 8.310 nan 0.000 0.475 125 F N 5.056 125.023 119.950 0.029 0.000 2.551 125 F HA 0.632 5.159 4.527 0.000 0.000 0.316 125 F C 0.123 175.919 175.800 -0.007 0.000 1.089 125 F CA -1.145 56.825 58.000 -0.048 0.000 0.915 125 F CB 1.686 40.609 39.000 -0.127 0.000 1.186 125 F HN 0.397 nan 8.300 nan 0.000 0.456 126 I N 1.462 122.082 120.570 0.083 0.000 2.608 126 I HA 0.696 4.866 4.170 0.001 0.000 0.295 126 I C -1.701 174.406 176.117 -0.017 0.000 1.049 126 I CA -1.110 60.205 61.300 0.025 0.000 1.063 126 I CB 1.786 39.729 38.000 -0.095 0.000 1.248 126 I HN 0.782 nan 8.210 nan 0.000 0.424 127 Y N 4.195 124.414 120.300 -0.135 0.000 2.588 127 Y HA 0.800 5.350 4.550 0.000 0.000 0.343 127 Y C -0.841 175.018 175.900 -0.068 0.000 1.065 127 Y CA -1.083 56.928 58.100 -0.149 0.000 1.038 127 Y CB 1.411 39.790 38.460 -0.135 0.000 1.297 127 Y HN 0.999 nan 8.280 nan 0.000 0.467 128 C N 0.841 120.155 119.300 0.023 0.000 3.080 128 C HA 0.989 5.450 4.460 0.001 0.000 0.307 128 C C -0.690 174.439 174.990 0.232 0.000 1.311 128 C CA -0.328 58.698 59.018 0.013 0.000 1.533 128 C CB 1.233 29.007 27.740 0.056 0.000 1.970 128 C HN 1.297 nan 8.230 nan 0.000 0.467 129 S N 0.691 116.496 115.700 0.174 0.000 2.588 129 S HA 0.704 5.174 4.470 0.001 0.000 0.275 129 S C -0.605 174.068 174.600 0.120 0.000 1.130 129 S CA -0.573 57.740 58.200 0.190 0.000 0.855 129 S CB 1.304 64.641 63.200 0.229 0.000 1.116 129 S HN 1.241 nan 8.310 nan 0.000 0.472 130 N N 1.000 119.761 118.700 0.101 0.000 2.332 130 N HA 0.311 5.051 4.740 0.001 0.000 0.285 130 N C 1.211 176.755 175.510 0.056 0.000 1.292 130 N CA 0.135 53.225 53.050 0.066 0.000 0.947 130 N CB -0.642 37.874 38.487 0.049 0.000 1.084 130 N HN 0.847 nan 8.380 nan 0.000 0.529 131 K N -1.051 119.373 120.400 0.039 0.000 2.167 131 K HA 0.029 4.349 4.320 0.001 0.000 0.203 131 K C 1.644 178.264 176.600 0.034 0.000 1.052 131 K CA 1.102 57.409 56.287 0.033 0.000 0.956 131 K CB -1.025 31.488 32.500 0.023 0.000 0.735 131 K HN 0.595 nan 8.250 nan 0.000 0.451 132 N N 0.458 119.177 118.700 0.032 0.000 2.457 132 N HA -0.017 4.723 4.740 0.001 0.000 0.180 132 N C -0.004 175.527 175.510 0.035 0.000 1.050 132 N CA 0.508 53.575 53.050 0.027 0.000 0.906 132 N CB 0.172 38.671 38.487 0.019 0.000 0.968 132 N HN 0.233 nan 8.380 nan 0.000 0.445 133 V N 3.916 123.861 119.914 0.051 0.000 2.415 133 V HA 0.020 4.141 4.120 0.001 0.000 0.267 133 V C 0.236 176.371 176.094 0.068 0.000 1.042 133 V CA -0.645 61.694 62.300 0.064 0.000 1.000 133 V CB -0.079 31.799 31.823 0.092 0.000 1.015 133 V HN 0.329 nan 8.190 nan 0.000 0.478 134 N N 3.518 122.253 118.700 0.058 0.000 2.405 134 N HA 0.184 4.925 4.740 0.001 0.000 0.269 134 N C 1.328 176.880 175.510 0.071 0.000 1.249 134 N CA -0.164 52.920 53.050 0.058 0.000 0.974 134 N CB 0.384 38.898 38.487 0.045 0.000 1.204 134 N HN 0.419 nan 8.380 nan 0.000 0.565 135 S N -1.972 113.766 115.700 0.062 0.000 2.419 135 S HA -0.214 4.257 4.470 0.001 0.000 0.233 135 S C 1.617 176.257 174.600 0.066 0.000 1.016 135 S CA 1.448 59.686 58.200 0.063 0.000 0.974 135 S CB -1.541 61.687 63.200 0.046 0.000 0.786 135 S HN 0.823 nan 8.310 nan 0.000 0.492 136 T N -0.616 113.983 114.554 0.074 0.000 2.904 136 T HA -0.036 4.314 4.350 0.001 0.000 0.267 136 T C 1.389 176.205 174.700 0.193 0.000 1.059 136 T CA 1.155 63.319 62.100 0.105 0.000 1.137 136 T CB -0.515 68.417 68.868 0.107 0.000 0.879 136 T HN 0.257 nan 8.240 nan 0.000 0.467 137 D N 1.540 122.025 120.400 0.142 0.000 2.149 137 D HA 0.024 4.664 4.640 0.001 0.000 0.201 137 D C 2.190 178.561 176.300 0.119 0.000 0.972 137 D CA 0.904 54.985 54.000 0.134 0.000 0.835 137 D CB -0.103 40.735 40.800 0.064 0.000 0.966 137 D HN 0.463 nan 8.370 nan 0.000 0.476 138 K N 0.577 121.032 120.400 0.093 0.000 2.148 138 K HA -0.125 4.196 4.320 0.001 0.000 0.204 138 K C 2.004 178.625 176.600 0.035 0.000 1.050 138 K CA 0.696 57.023 56.287 0.066 0.000 0.942 138 K CB 0.098 32.679 32.500 0.136 0.000 0.724 138 K HN -0.112 nan 8.250 nan 0.000 0.446 139 K N 0.460 120.885 120.400 0.041 0.000 2.057 139 K HA -0.143 4.177 4.320 0.001 0.000 0.207 139 K C 1.741 178.295 176.600 -0.077 0.000 1.049 139 K CA 1.443 57.712 56.287 -0.031 0.000 0.931 139 K CB -0.262 32.196 32.500 -0.071 0.000 0.714 139 K HN 0.099 nan 8.250 nan 0.000 0.440 140 Y N -0.321 119.948 120.300 -0.052 0.000 2.145 140 Y HA -0.205 4.345 4.550 0.001 0.000 0.286 140 Y C 2.155 177.993 175.900 -0.103 0.000 1.145 140 Y CA 1.396 59.452 58.100 -0.075 0.000 1.148 140 Y CB -0.351 38.068 38.460 -0.067 0.000 0.981 140 Y HN -0.163 nan 8.280 nan 0.000 0.507 141 V N 0.205 120.153 119.914 0.057 0.000 2.295 141 V HA -0.343 3.778 4.120 0.001 0.000 0.246 141 V C 1.681 177.768 176.094 -0.011 0.000 1.049 141 V CA 2.350 64.644 62.300 -0.010 0.000 1.024 141 V CB -0.757 30.917 31.823 -0.248 0.000 0.648 141 V HN 0.432 nan 8.190 nan 0.000 0.447 142 N N -0.050 118.606 118.700 -0.074 0.000 2.289 142 N HA -0.148 4.592 4.740 0.001 0.000 0.184 142 N C 1.318 176.803 175.510 -0.041 0.000 1.016 142 N CA 1.335 54.364 53.050 -0.035 0.000 0.872 142 N CB -0.110 38.373 38.487 -0.005 0.000 0.973 142 N HN 0.489 nan 8.380 nan 0.000 0.433 143 D N -0.270 120.085 120.400 -0.075 0.000 2.271 143 D HA 0.094 4.734 4.640 0.001 0.000 0.206 143 D C 1.748 177.966 176.300 -0.136 0.000 0.967 143 D CA 0.324 54.264 54.000 -0.101 0.000 0.867 143 D CB 0.096 40.812 40.800 -0.140 0.000 0.960 143 D HN 0.255 nan 8.370 nan 0.000 0.509 144 I N -0.233 120.216 120.570 -0.202 0.000 2.252 144 I HA -0.214 3.956 4.170 0.001 0.000 0.245 144 I C 1.515 177.304 176.117 -0.546 0.000 1.102 144 I CA 1.013 62.072 61.300 -0.403 0.000 1.385 144 I CB -0.016 37.618 38.000 -0.609 0.000 1.064 144 I HN -0.096 nan 8.210 nan 0.000 0.414 145 F N -0.189 119.569 119.950 -0.320 0.000 2.530 145 F HA 0.058 4.585 4.527 0.000 0.000 0.292 145 F C 2.121 177.704 175.800 -0.362 0.000 1.109 145 F CA 0.330 57.956 58.000 -0.625 0.000 1.450 145 F CB -0.493 37.859 39.000 -1.081 0.000 1.114 145 F HN 0.001 nan 8.300 nan 0.000 0.560 146 N N 0.124 118.809 118.700 -0.025 0.000 2.459 146 N HA -0.118 4.622 4.740 0.001 0.000 0.181 146 N C 2.016 177.550 175.510 0.039 0.000 1.046 146 N CA 1.280 54.353 53.050 0.039 0.000 0.904 146 N CB -0.285 38.210 38.487 0.014 0.000 0.964 146 N HN 0.291 nan 8.380 nan 0.000 0.444 147 S N -0.252 115.443 115.700 -0.009 0.000 2.428 147 S HA -0.075 4.395 4.470 0.001 0.000 0.230 147 S C 1.802 176.432 174.600 0.050 0.000 1.014 147 S CA 0.744 58.944 58.200 0.000 0.000 0.957 147 S CB -0.463 62.711 63.200 -0.043 0.000 0.784 147 S HN 0.447 nan 8.310 nan 0.000 0.499 148 C N -0.689 118.674 119.300 0.105 0.000 2.859 148 C HA 0.869 5.330 4.460 0.001 0.000 0.256 148 C C 0.942 176.144 174.990 0.353 0.000 1.660 148 C CA -0.505 58.628 59.018 0.191 0.000 1.755 148 C CB -0.595 27.260 27.740 0.190 0.000 3.127 148 C HN 0.827 nan 8.230 nan 0.000 0.494 149 G N 0.909 109.915 108.800 0.343 0.000 2.398 149 G HA2 0.344 4.304 3.960 0.001 0.000 0.251 149 G HA3 0.344 4.304 3.960 0.001 0.000 0.251 149 G C -1.904 173.208 174.900 0.354 0.000 1.277 149 G CA -0.555 44.785 45.100 0.400 0.000 0.927 149 G HN 0.388 nan 8.290 nan 0.000 0.477 150 I N 0.949 121.745 120.570 0.376 0.000 2.466 150 I HA 0.571 4.742 4.170 0.001 0.000 0.289 150 I C -0.514 175.830 176.117 0.379 0.000 1.026 150 I CA -0.662 60.793 61.300 0.258 0.000 1.078 150 I CB 2.009 40.106 38.000 0.161 0.000 1.249 150 I HN 0.547 nan 8.210 nan 0.000 0.429 151 I N 5.615 126.309 120.570 0.207 0.000 2.493 151 I HA 0.433 4.603 4.170 0.001 0.000 0.298 151 I C -0.854 175.250 176.117 -0.022 0.000 0.998 151 I CA -0.248 61.183 61.300 0.218 0.000 1.137 151 I CB 1.028 39.108 38.000 0.133 0.000 1.310 151 I HN 0.556 nan 8.210 nan 0.000 0.445 152 H N 5.710 124.883 119.070 0.171 0.000 2.589 152 H HA 0.271 4.827 4.556 0.000 0.000 0.351 152 H C -1.198 174.101 175.328 -0.048 0.000 1.074 152 H CA -0.691 55.399 56.048 0.070 0.000 1.203 152 H CB 2.066 31.834 29.762 0.009 0.000 1.558 152 H HN 0.570 nan 8.280 nan 0.000 0.522 153 E N 4.107 124.244 120.200 -0.105 0.000 2.194 153 E HA 0.341 4.692 4.350 0.001 0.000 0.284 153 E C -0.483 175.947 176.600 -0.284 0.000 1.035 153 E CA -0.450 55.607 56.400 -0.572 0.000 0.836 153 E CB 0.495 29.831 29.700 -0.607 0.000 1.070 153 E HN 0.517 nan 8.360 nan 0.000 0.401 154 I N 0.210 120.599 120.570 -0.300 0.000 3.145 154 I HA 0.514 4.685 4.170 0.001 0.000 0.313 154 I C -0.658 175.373 176.117 -0.143 0.000 1.122 154 I CA -1.410 59.790 61.300 -0.166 0.000 0.987 154 I CB 1.674 39.596 38.000 -0.129 0.000 1.236 154 I HN 0.202 nan 8.210 nan 0.000 0.453 155 K N 1.440 121.790 120.400 -0.083 0.000 2.380 155 K HA 0.033 4.353 4.320 0.001 0.000 0.267 155 K C 0.743 177.332 176.600 -0.017 0.000 0.990 155 K CA 0.033 56.294 56.287 -0.043 0.000 0.946 155 K CB 0.759 33.244 32.500 -0.025 0.000 0.937 155 K HN 0.685 nan 8.250 nan 0.000 0.491 156 E N 2.561 122.781 120.200 0.033 0.000 2.153 156 E HA -0.225 4.125 4.350 0.001 0.000 0.194 156 E C 1.361 178.032 176.600 0.117 0.000 0.988 156 E CA 1.409 57.878 56.400 0.115 0.000 0.811 156 E CB 0.206 29.990 29.700 0.141 0.000 0.746 156 E HN 0.517 nan 8.360 nan 0.000 0.466 157 K N 0.129 120.567 120.400 0.063 0.000 2.283 157 K HA -0.050 4.271 4.320 0.001 0.000 0.202 157 K C 0.356 176.975 176.600 0.031 0.000 1.048 157 K CA 0.838 57.156 56.287 0.052 0.000 0.948 157 K CB 0.119 32.637 32.500 0.029 0.000 0.742 157 K HN -0.057 nan 8.250 nan 0.000 0.458 161 I N 2.586 123.147 120.570 -0.015 0.000 2.394 161 I HA 0.011 4.181 4.170 0.001 0.000 0.251 161 I C 2.189 178.276 176.117 -0.049 0.000 1.136 161 I CA 1.854 63.138 61.300 -0.028 0.000 1.425 161 I CB -0.140 37.841 38.000 -0.032 0.000 1.079 161 I HN 0.076 nan 8.210 nan 0.000 0.425 162 A N -0.682 122.092 122.820 -0.078 0.000 1.930 162 A HA -0.151 4.170 4.320 0.001 0.000 0.217 162 A C 2.299 179.816 177.584 -0.112 0.000 1.175 162 A CA 2.163 54.136 52.037 -0.106 0.000 0.627 162 A CB -1.319 17.598 19.000 -0.138 0.000 0.815 162 A HN 0.459 nan 8.150 nan 0.000 0.443 163 T N 0.466 114.952 114.554 -0.113 0.000 2.708 163 T HA -0.056 4.295 4.350 0.001 0.000 0.266 163 T C 2.225 176.894 174.700 -0.051 0.000 1.037 163 T CA 1.611 63.654 62.100 -0.094 0.000 1.146 163 T CB -0.466 68.368 68.868 -0.057 0.000 0.865 163 T HN 0.592 nan 8.240 nan 0.000 0.435 164 A N 0.649 123.462 122.820 -0.012 0.000 1.978 164 A HA -0.016 4.304 4.320 0.001 0.000 0.220 164 A C 2.226 179.861 177.584 0.085 0.000 1.170 164 A CA 1.257 53.322 52.037 0.047 0.000 0.636 164 A CB -0.624 18.404 19.000 0.046 0.000 0.810 164 A HN 0.555 nan 8.150 nan 0.000 0.448 165 I N -2.173 118.406 120.570 0.015 0.000 2.512 165 I HA -0.059 4.111 4.170 0.001 0.000 0.247 165 I C 2.721 178.798 176.117 -0.067 0.000 1.094 165 I CA 1.218 62.525 61.300 0.012 0.000 1.427 165 I CB -0.183 37.798 38.000 -0.032 0.000 1.149 165 I HN 0.363 nan 8.210 nan 0.000 0.438 166 S N 0.503 116.140 115.700 -0.104 0.000 2.388 166 S HA 0.012 4.483 4.470 0.001 0.000 0.223 166 S C 1.985 176.483 174.600 -0.171 0.000 1.034 166 S CA 1.242 59.356 58.200 -0.142 0.000 0.963 166 S CB -0.345 62.770 63.200 -0.141 0.000 0.827 166 S HN 0.464 nan 8.310 nan 0.000 0.481 167 G N -0.205 108.505 108.800 -0.150 0.000 2.396 167 G HA2 -0.105 3.856 3.960 0.001 0.000 0.214 167 G HA3 -0.105 3.856 3.960 0.001 0.000 0.214 167 G C 1.509 176.308 174.900 -0.168 0.000 1.166 167 G CA 1.024 46.040 45.100 -0.140 0.000 0.793 167 G HN 0.616 nan 8.290 nan 0.000 0.533 168 C N 0.719 119.894 119.300 -0.209 0.000 2.551 168 C HA 0.283 4.743 4.460 0.001 0.000 0.277 168 C C 3.121 177.671 174.990 -0.732 0.000 1.349 168 C CA -0.127 58.672 59.018 -0.365 0.000 1.750 168 C CB -0.583 26.997 27.740 -0.266 0.000 2.058 168 C HN 0.474 nan 8.230 nan 0.000 0.518 169 G N 2.734 111.202 108.800 -0.553 0.000 2.556 169 G HA2 -0.255 3.705 3.960 0.001 0.000 0.220 169 G HA3 -0.255 3.705 3.960 0.001 0.000 0.220 169 G C -0.457 174.142 174.900 -0.501 0.000 1.156 169 G CA 1.391 46.191 45.100 -0.500 0.000 0.766 169 G HN 0.386 nan 8.290 nan 0.000 0.583 170 P HA -0.112 nan 4.420 nan 0.000 0.217 170 P C 2.130 179.033 177.300 -0.662 0.000 1.151 170 P CA 2.048 64.782 63.100 -0.610 0.000 0.849 170 P CB -0.195 31.224 31.700 -0.467 0.000 0.787 171 A N -1.595 120.993 122.820 -0.387 0.000 1.930 171 A HA -0.192 4.129 4.320 0.001 0.000 0.217 171 A C 2.042 179.621 177.584 -0.008 0.000 1.175 171 A CA 1.263 53.236 52.037 -0.106 0.000 0.627 171 A CB -1.780 17.148 19.000 -0.121 0.000 0.815 171 A HN 0.248 nan 8.150 nan 0.000 0.443 172 Y N -0.655 119.621 120.300 -0.040 0.000 2.242 172 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 172 Y C 2.436 178.349 175.900 0.022 0.000 1.137 172 Y CA 0.624 58.712 58.100 -0.020 0.000 1.181 172 Y CB -0.312 38.099 38.460 -0.083 0.000 0.989 172 Y HN 0.112 nan 8.280 nan 0.000 0.527 173 V N -0.995 118.948 119.914 0.048 0.000 2.379 173 V HA -0.275 3.846 4.120 0.001 0.000 0.245 173 V C 1.795 177.982 176.094 0.155 0.000 1.044 173 V CA 1.472 63.805 62.300 0.054 0.000 1.036 173 V CB -0.850 30.898 31.823 -0.124 0.000 0.664 173 V HN 0.323 nan 8.190 nan 0.000 0.453 174 Y N -0.278 120.089 120.300 0.112 0.000 2.181 174 Y HA -0.176 4.375 4.550 0.001 0.000 0.288 174 Y C 2.212 178.177 175.900 0.109 0.000 1.146 174 Y CA 1.078 59.230 58.100 0.087 0.000 1.164 174 Y CB -0.863 37.622 38.460 0.040 0.000 0.982 174 Y HN 0.193 nan 8.280 nan 0.000 0.515 175 L N -1.106 120.294 121.223 0.295 0.000 2.093 175 L HA -0.162 4.179 4.340 0.001 0.000 0.208 175 L C 2.175 179.192 176.870 0.245 0.000 1.085 175 L CA 1.383 56.362 54.840 0.231 0.000 0.755 175 L CB -1.023 41.166 42.059 0.218 0.000 0.904 175 L HN 0.159 nan 8.230 nan 0.000 0.435 176 F N 0.008 120.038 119.950 0.133 0.000 2.102 176 F HA -0.203 4.324 4.527 0.000 0.000 0.298 176 F C 2.196 178.058 175.800 0.102 0.000 1.105 176 F CA 1.803 59.879 58.000 0.127 0.000 1.239 176 F CB -0.284 38.795 39.000 0.132 0.000 0.991 176 F HN 0.063 nan 8.300 nan 0.000 0.474 177 I N 0.199 120.849 120.570 0.134 0.000 2.179 177 I HA -0.301 3.870 4.170 0.001 0.000 0.242 177 I C 2.522 178.634 176.117 -0.009 0.000 1.088 177 I CA 1.864 63.182 61.300 0.030 0.000 1.357 177 I CB -0.713 37.373 38.000 0.144 0.000 1.051 177 I HN 0.227 nan 8.210 nan 0.000 0.409 178 E N 0.950 121.181 120.200 0.053 0.000 2.070 178 E HA -0.247 4.103 4.350 0.001 0.000 0.197 178 E C 2.198 178.793 176.600 -0.007 0.000 1.004 178 E CA 2.007 58.425 56.400 0.031 0.000 0.805 178 E CB 0.056 29.794 29.700 0.064 0.000 0.744 178 E HN 0.415 nan 8.360 nan 0.000 0.451 179 S N 0.413 116.102 115.700 -0.018 0.000 2.402 179 S HA -0.064 4.406 4.470 0.001 0.000 0.229 179 S C 1.942 176.481 174.600 -0.102 0.000 1.021 179 S CA 0.715 58.892 58.200 -0.039 0.000 0.974 179 S CB -0.107 63.091 63.200 -0.004 0.000 0.800 179 S HN 0.260 nan 8.310 nan 0.000 0.484 180 L N 0.725 121.834 121.223 -0.189 0.000 2.156 180 L HA 0.035 4.375 4.340 0.001 0.000 0.208 180 L C 2.075 178.878 176.870 -0.112 0.000 1.095 180 L CA 0.861 55.579 54.840 -0.203 0.000 0.770 180 L CB -0.427 41.440 42.059 -0.320 0.000 0.914 180 L HN 0.286 nan 8.230 nan 0.000 0.439 181 I N -0.318 120.205 120.570 -0.079 0.000 2.233 181 I HA -0.251 3.919 4.170 0.001 0.000 0.243 181 I C 1.979 178.075 176.117 -0.035 0.000 1.093 181 I CA 1.077 62.349 61.300 -0.046 0.000 1.380 181 I CB -0.309 37.675 38.000 -0.027 0.000 1.067 181 I HN 0.211 nan 8.210 nan 0.000 0.413 182 D N 1.148 121.529 120.400 -0.031 0.000 2.144 182 D HA -0.141 4.499 4.640 0.001 0.000 0.199 182 D C 2.221 178.507 176.300 -0.024 0.000 0.984 182 D CA 1.457 55.445 54.000 -0.021 0.000 0.834 182 D CB -0.146 40.647 40.800 -0.012 0.000 0.955 182 D HN 0.339 nan 8.370 nan 0.000 0.465 183 A N 0.508 123.307 122.820 -0.035 0.000 1.969 183 A HA 0.035 4.355 4.320 0.001 0.000 0.218 183 A C 2.337 179.902 177.584 -0.032 0.000 1.169 183 A CA 1.859 53.875 52.037 -0.035 0.000 0.635 183 A CB -0.871 18.099 19.000 -0.051 0.000 0.810 183 A HN 0.301 nan 8.150 nan 0.000 0.445 184 G N -0.552 108.227 108.800 -0.036 0.000 2.394 184 G HA2 -0.057 3.904 3.960 0.001 0.000 0.215 184 G HA3 -0.057 3.904 3.960 0.001 0.000 0.215 184 G C 1.485 176.373 174.900 -0.021 0.000 1.165 184 G CA 1.163 46.245 45.100 -0.029 0.000 0.784 184 G HN 0.292 nan 8.290 nan 0.000 0.535 185 V N 0.972 120.874 119.914 -0.019 0.000 2.343 185 V HA -0.155 3.965 4.120 0.001 0.000 0.247 185 V C 2.649 178.736 176.094 -0.012 0.000 1.051 185 V CA 2.189 64.480 62.300 -0.014 0.000 1.036 185 V CB -0.435 31.381 31.823 -0.013 0.000 0.654 185 V HN 0.423 nan 8.190 nan 0.000 0.451 186 K N 0.394 120.787 120.400 -0.012 0.000 2.103 186 K HA -0.181 4.139 4.320 0.001 0.000 0.207 186 K C 1.285 177.880 176.600 -0.009 0.000 1.048 186 K CA 1.669 57.950 56.287 -0.009 0.000 0.930 186 K CB -0.110 32.385 32.500 -0.008 0.000 0.716 186 K HN 0.478 nan 8.250 nan 0.000 0.444 187 N N -0.758 117.935 118.700 -0.011 0.000 2.321 187 N HA 0.074 4.815 4.740 0.001 0.000 0.242 187 N C 0.283 175.787 175.510 -0.010 0.000 1.141 187 N CA 0.747 53.791 53.050 -0.010 0.000 0.864 187 N CB 1.527 40.007 38.487 -0.012 0.000 1.100 187 N HN 0.475 nan 8.380 nan 0.000 0.510 188 G N 0.345 109.139 108.800 -0.009 0.000 2.253 188 G HA2 -0.199 3.761 3.960 0.001 0.000 0.209 188 G HA3 -0.199 3.761 3.960 0.001 0.000 0.209 188 G C 0.018 174.913 174.900 -0.009 0.000 0.997 188 G CA -0.502 44.593 45.100 -0.008 0.000 0.640 188 G HN 0.200 nan 8.290 nan 0.000 0.496 189 L N 2.434 123.651 121.223 -0.011 0.000 2.418 189 L HA 0.551 4.892 4.340 0.001 0.000 0.265 189 L C 1.525 178.389 176.870 -0.011 0.000 1.143 189 L CA -0.063 54.770 54.840 -0.011 0.000 0.809 189 L CB 1.250 43.301 42.059 -0.014 0.000 1.124 189 L HN 0.453 nan 8.230 nan 0.000 0.456 190 S N 1.315 117.009 115.700 -0.010 0.000 2.593 190 S HA 0.133 4.603 4.470 0.001 0.000 0.269 190 S C 0.922 175.516 174.600 -0.011 0.000 1.334 190 S CA -0.517 57.678 58.200 -0.009 0.000 1.015 190 S CB 1.182 64.377 63.200 -0.008 0.000 0.912 190 S HN 0.700 nan 8.310 nan 0.000 0.541 191 R N 0.596 121.089 120.500 -0.010 0.000 2.120 191 R HA -0.103 4.237 4.340 0.001 0.000 0.234 191 R C 2.270 178.564 176.300 -0.010 0.000 1.123 191 R CA 1.675 57.768 56.100 -0.011 0.000 0.975 191 R CB -0.307 29.987 30.300 -0.011 0.000 0.866 191 R HN 0.936 nan 8.270 nan 0.000 0.446 192 E N -0.003 120.192 120.200 -0.009 0.000 2.047 192 E HA -0.206 4.144 4.350 0.001 0.000 0.191 192 E C 1.843 178.439 176.600 -0.007 0.000 0.987 192 E CA 1.114 57.510 56.400 -0.007 0.000 0.799 192 E CB -0.011 29.685 29.700 -0.007 0.000 0.752 192 E HN 0.257 nan 8.360 nan 0.000 0.449 193 L N 0.550 121.768 121.223 -0.007 0.000 2.109 193 L HA -0.078 4.262 4.340 0.001 0.000 0.207 193 L C 2.218 179.082 176.870 -0.010 0.000 1.086 193 L CA 1.570 56.405 54.840 -0.007 0.000 0.760 193 L CB -0.374 41.681 42.059 -0.008 0.000 0.910 193 L HN -0.017 nan 8.230 nan 0.000 0.437 194 S N -0.291 115.401 115.700 -0.013 0.000 2.356 194 S HA -0.249 4.221 4.470 0.001 0.000 0.223 194 S C 1.954 176.544 174.600 -0.017 0.000 1.032 194 S CA 1.702 59.891 58.200 -0.018 0.000 1.005 194 S CB -0.339 62.847 63.200 -0.022 0.000 0.867 194 S HN 0.456 nan 8.310 nan 0.000 0.449 195 K N 1.365 121.758 120.400 -0.011 0.000 2.009 195 K HA -0.140 4.181 4.320 0.001 0.000 0.210 195 K C 1.779 178.381 176.600 0.002 0.000 1.049 195 K CA 1.555 57.840 56.287 -0.004 0.000 0.929 195 K CB -0.177 32.323 32.500 -0.001 0.000 0.714 195 K HN 0.171 nan 8.250 nan 0.000 0.440 196 N N 0.766 119.466 118.700 0.001 0.000 2.104 196 N HA -0.168 4.572 4.740 0.001 0.000 0.190 196 N C 1.680 177.193 175.510 0.004 0.000 1.024 196 N CA 1.021 54.073 53.050 0.004 0.000 0.853 196 N CB -0.308 38.180 38.487 0.002 0.000 1.008 196 N HN 0.107 nan 8.380 nan 0.000 0.424 197 L N 0.531 121.753 121.223 -0.002 0.000 2.072 197 L HA -0.023 4.318 4.340 0.001 0.000 0.205 197 L C 2.275 179.143 176.870 -0.004 0.000 1.079 197 L CA 0.816 55.654 54.840 -0.004 0.000 0.752 197 L CB -0.813 41.240 42.059 -0.010 0.000 0.906 197 L HN -0.061 nan 8.230 nan 0.000 0.436 198 V N -0.624 119.284 119.914 -0.010 0.000 2.261 198 V HA -0.284 3.836 4.120 0.001 0.000 0.246 198 V C 2.463 178.568 176.094 0.017 0.000 1.047 198 V CA 1.580 63.871 62.300 -0.015 0.000 1.015 198 V CB -0.421 31.380 31.823 -0.037 0.000 0.642 198 V HN 0.321 nan 8.190 nan 0.000 0.446 199 L N -0.423 120.815 121.223 0.026 0.000 2.046 199 L HA -0.234 4.107 4.340 0.001 0.000 0.208 199 L C 2.643 179.537 176.870 0.040 0.000 1.077 199 L CA 1.807 56.672 54.840 0.043 0.000 0.747 199 L CB -0.591 41.492 42.059 0.040 0.000 0.896 199 L HN 0.366 nan 8.230 nan 0.000 0.432 200 Q N -0.136 119.681 119.800 0.028 0.000 2.119 200 Q HA -0.147 4.193 4.340 0.001 0.000 0.201 200 Q C 2.049 178.067 176.000 0.029 0.000 0.972 200 Q CA 2.185 58.004 55.803 0.026 0.000 0.847 200 Q CB -0.284 28.465 28.738 0.018 0.000 0.903 200 Q HN 0.347 nan 8.270 nan 0.000 0.433 201 T N 0.564 115.136 114.554 0.029 0.000 2.746 201 T HA -0.081 4.269 4.350 0.001 0.000 0.267 201 T C 1.707 176.440 174.700 0.056 0.000 1.039 201 T CA 1.492 63.612 62.100 0.034 0.000 1.142 201 T CB -0.194 68.689 68.868 0.025 0.000 0.866 201 T HN 0.270 nan 8.240 nan 0.000 0.444 202 I N 0.618 121.232 120.570 0.073 0.000 2.286 202 I HA -0.101 4.069 4.170 0.001 0.000 0.245 202 I C 2.615 178.773 176.117 0.068 0.000 1.104 202 I CA 1.089 62.449 61.300 0.100 0.000 1.397 202 I CB -0.313 37.770 38.000 0.139 0.000 1.072 202 I HN 0.147 nan 8.210 nan 0.000 0.417 203 K N 1.241 121.674 120.400 0.054 0.000 2.044 203 K HA -0.195 4.125 4.320 0.001 0.000 0.210 203 K C 2.104 178.725 176.600 0.034 0.000 1.049 203 K CA 1.852 58.164 56.287 0.041 0.000 0.927 203 K CB -0.400 32.122 32.500 0.035 0.000 0.713 203 K HN 0.403 nan 8.250 nan 0.000 0.443 204 G N -0.324 108.496 108.800 0.034 0.000 2.408 204 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 204 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 204 G C 1.450 176.367 174.900 0.029 0.000 1.150 204 G CA 0.859 45.976 45.100 0.028 0.000 0.776 204 G HN 0.312 nan 8.290 nan 0.000 0.542 205 S N 0.126 115.849 115.700 0.037 0.000 2.368 205 S HA -0.093 4.378 4.470 0.001 0.000 0.224 205 S C 2.480 177.098 174.600 0.030 0.000 1.029 205 S CA 1.098 59.321 58.200 0.038 0.000 0.988 205 S CB -0.209 63.023 63.200 0.054 0.000 0.838 205 S HN 0.176 nan 8.310 nan 0.000 0.462 206 V N 1.330 121.262 119.914 0.031 0.000 2.358 206 V HA -0.073 4.047 4.120 0.001 0.000 0.246 206 V C 1.457 177.562 176.094 0.018 0.000 1.047 206 V CA 1.197 63.510 62.300 0.021 0.000 1.035 206 V CB -0.514 31.321 31.823 0.020 0.000 0.658 206 V HN 0.346 nan 8.190 nan 0.000 0.452 210 K N 1.080 121.487 120.400 0.011 0.000 2.097 210 K HA -0.031 4.289 4.320 0.001 0.000 0.205 210 K C 1.859 178.467 176.600 0.013 0.000 1.050 210 K CA 1.567 57.861 56.287 0.013 0.000 0.938 210 K CB -0.044 32.466 32.500 0.017 0.000 0.718 210 K HN 0.425 nan 8.250 nan 0.000 0.442 211 K N 0.383 120.791 120.400 0.013 0.000 2.202 211 K HA 0.069 4.389 4.320 0.001 0.000 0.201 211 K C 1.018 177.625 176.600 0.011 0.000 1.051 211 K CA 0.016 56.310 56.287 0.012 0.000 0.977 211 K CB 0.349 32.857 32.500 0.013 0.000 0.792 211 K HN -0.074 nan 8.250 nan 0.000 0.469 212 S N 2.009 117.715 115.700 0.010 0.000 2.572 212 S HA -0.035 4.436 4.470 0.001 0.000 0.279 212 S C 0.689 175.294 174.600 0.008 0.000 1.341 212 S CA -0.543 57.663 58.200 0.009 0.000 1.043 212 S CB 0.637 63.843 63.200 0.009 0.000 0.887 212 S HN 0.288 nan 8.310 nan 0.000 0.516 213 D N 2.880 123.284 120.400 0.007 0.000 2.355 213 D HA -0.043 4.598 4.640 0.001 0.000 0.218 213 D C 0.118 176.421 176.300 0.006 0.000 1.004 213 D CA 0.443 54.447 54.000 0.007 0.000 0.880 213 D CB -0.056 40.748 40.800 0.006 0.000 0.911 213 D HN 0.573 nan 8.370 nan 0.000 0.528 214 Q N 1.649 121.453 119.800 0.006 0.000 2.235 214 Q HA 0.349 4.690 4.340 0.001 0.000 0.250 214 Q C -2.215 173.788 176.000 0.006 0.000 0.909 214 Q CA -1.934 53.873 55.803 0.006 0.000 0.910 214 Q CB 1.375 30.117 28.738 0.007 0.000 1.223 214 Q HN 0.131 nan 8.270 nan 0.000 0.432 215 P HA -0.069 nan 4.420 nan 0.000 0.272 215 P C 0.935 178.239 177.300 0.006 0.000 1.230 215 P CA -0.138 62.964 63.100 0.004 0.000 0.788 215 P CB 0.664 32.367 31.700 0.004 0.000 0.949 216 V N 0.124 120.041 119.914 0.005 0.000 2.317 216 V HA -0.337 3.783 4.120 0.001 0.000 0.251 216 V C 2.118 178.219 176.094 0.013 0.000 1.065 216 V CA 2.095 64.400 62.300 0.008 0.000 1.049 216 V CB -2.116 29.710 31.823 0.005 0.000 0.651 216 V HN 0.404 nan 8.190 nan 0.000 0.450 217 Q N 0.056 119.863 119.800 0.012 0.000 2.172 217 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 217 Q C 2.391 178.400 176.000 0.015 0.000 0.964 217 Q CA 1.762 57.575 55.803 0.016 0.000 0.855 217 Q CB -0.393 28.354 28.738 0.015 0.000 0.918 217 Q HN 0.810 nan 8.270 nan 0.000 0.444 218 Q N 0.221 120.028 119.800 0.012 0.000 2.123 218 Q HA -0.068 4.272 4.340 0.001 0.000 0.199 218 Q C 1.841 177.848 176.000 0.012 0.000 0.966 218 Q CA 0.745 56.555 55.803 0.011 0.000 0.845 218 Q CB 0.082 28.825 28.738 0.009 0.000 0.907 218 Q HN 0.402 nan 8.270 nan 0.000 0.439 219 L N 0.713 121.944 121.223 0.012 0.000 2.131 219 L HA -0.183 4.158 4.340 0.001 0.000 0.210 219 L C 2.642 179.521 176.870 0.015 0.000 1.092 219 L CA 1.085 55.933 54.840 0.013 0.000 0.759 219 L CB -0.429 41.638 42.059 0.014 0.000 0.903 219 L HN 0.158 nan 8.230 nan 0.000 0.435 220 K N 0.138 120.548 120.400 0.017 0.000 2.103 220 K HA -0.174 4.146 4.320 0.001 0.000 0.204 220 K C 1.414 178.025 176.600 0.017 0.000 1.052 220 K CA 1.441 57.740 56.287 0.019 0.000 0.945 220 K CB 0.054 32.569 32.500 0.024 0.000 0.722 220 K HN 0.241 nan 8.250 nan 0.000 0.443 221 D N 0.871 121.281 120.400 0.016 0.000 2.144 221 D HA -0.104 4.537 4.640 0.001 0.000 0.200 221 D C 1.534 177.840 176.300 0.011 0.000 0.978 221 D CA 0.744 54.753 54.000 0.015 0.000 0.833 221 D CB -0.253 40.555 40.800 0.014 0.000 0.961 221 D HN 0.214 nan 8.370 nan 0.000 0.470 222 N N 0.687 119.393 118.700 0.011 0.000 2.289 222 N HA -0.110 4.630 4.740 0.001 0.000 0.184 222 N C 1.898 177.413 175.510 0.008 0.000 1.016 222 N CA 0.244 53.300 53.050 0.009 0.000 0.872 222 N CB -0.036 38.456 38.487 0.009 0.000 0.973 222 N HN 0.337 nan 8.380 nan 0.000 0.433 223 I N 0.583 121.159 120.570 0.010 0.000 3.059 223 I HA -0.033 4.138 4.170 0.001 0.000 0.270 223 I C -0.283 175.838 176.117 0.006 0.000 1.238 223 I CA 0.393 61.698 61.300 0.008 0.000 1.478 223 I CB 0.346 38.352 38.000 0.010 0.000 1.097 223 I HN -0.265 nan 8.210 nan 0.000 0.455 224 V N 3.138 123.056 119.914 0.008 0.000 2.287 224 V HA 0.128 4.249 4.120 0.001 0.000 0.246 224 V C 0.460 176.556 176.094 0.002 0.000 1.165 224 V CA -0.212 62.092 62.300 0.006 0.000 1.088 224 V CB -0.523 31.307 31.823 0.011 0.000 1.242 224 V HN 0.253 nan 8.190 nan 0.000 0.497 225 S N 6.736 122.435 115.700 -0.001 0.000 2.516 225 S HA 0.221 4.692 4.470 0.001 0.000 0.282 225 S C -2.087 172.509 174.600 -0.007 0.000 1.286 225 S CA -0.647 57.551 58.200 -0.004 0.000 1.066 225 S CB 0.362 63.560 63.200 -0.004 0.000 0.884 225 S HN 0.519 nan 8.310 nan 0.000 0.491 226 P HA 0.150 nan 4.420 nan 0.000 0.260 226 P C 0.924 178.214 177.300 -0.018 0.000 1.185 226 P CA 0.876 63.969 63.100 -0.012 0.000 0.763 226 P CB 0.004 31.698 31.700 -0.010 0.000 0.776 227 G N 2.270 111.054 108.800 -0.026 0.000 2.143 227 G HA2 -0.155 3.806 3.960 0.001 0.000 0.248 227 G HA3 -0.155 3.806 3.960 0.001 0.000 0.248 227 G C 0.599 175.481 174.900 -0.030 0.000 0.991 227 G CA -0.088 44.992 45.100 -0.032 0.000 0.689 227 G HN 0.867 nan 8.290 nan 0.000 0.522 228 G N -0.996 107.790 108.800 -0.024 0.000 2.606 228 G HA2 0.660 4.620 3.960 0.001 0.000 0.262 228 G HA3 0.660 4.620 3.960 0.001 0.000 0.262 228 G C 1.190 176.079 174.900 -0.019 0.000 1.394 228 G CA -0.235 44.853 45.100 -0.018 0.000 1.044 228 G HN 0.305 nan 8.290 nan 0.000 0.553 229 I N -0.609 119.953 120.570 -0.013 0.000 2.277 229 I HA -0.074 4.096 4.170 0.001 0.000 0.243 229 I C 2.988 179.102 176.117 -0.005 0.000 1.094 229 I CA 1.209 62.502 61.300 -0.010 0.000 1.393 229 I CB -0.392 37.603 38.000 -0.009 0.000 1.078 229 I HN 0.392 nan 8.210 nan 0.000 0.417 230 T N 1.142 115.694 114.554 -0.003 0.000 2.720 230 T HA -0.215 4.135 4.350 0.001 0.000 0.268 230 T C 2.079 176.785 174.700 0.010 0.000 1.037 230 T CA 1.541 63.641 62.100 0.001 0.000 1.144 230 T CB -0.397 68.472 68.868 0.002 0.000 0.864 230 T HN 0.472 nan 8.240 nan 0.000 0.444 231 A N 0.822 123.646 122.820 0.007 0.000 1.940 231 A HA -0.083 4.238 4.320 0.001 0.000 0.219 231 A C 2.559 180.165 177.584 0.036 0.000 1.176 231 A CA 1.495 53.540 52.037 0.015 0.000 0.631 231 A CB -0.906 18.086 19.000 -0.013 0.000 0.814 231 A HN 0.400 nan 8.150 nan 0.000 0.446 232 V N -0.555 119.370 119.914 0.018 0.000 2.488 232 V HA -0.082 4.038 4.120 0.001 0.000 0.246 232 V C 2.747 178.898 176.094 0.094 0.000 1.046 232 V CA 1.690 64.016 62.300 0.043 0.000 1.053 232 V CB -1.175 30.651 31.823 0.004 0.000 0.679 232 V HN 0.600 nan 8.190 nan 0.000 0.458 233 G N -0.456 108.371 108.800 0.046 0.000 2.422 233 G HA2 -0.176 3.784 3.960 0.001 0.000 0.218 233 G HA3 -0.176 3.784 3.960 0.001 0.000 0.218 233 G C 1.504 176.415 174.900 0.018 0.000 1.140 233 G CA 0.610 45.724 45.100 0.022 0.000 0.775 233 G HN 0.399 nan 8.290 nan 0.000 0.545 234 L N -0.848 120.398 121.223 0.039 0.000 2.179 234 L HA 0.203 4.543 4.340 0.001 0.000 0.208 234 L C 2.372 179.293 176.870 0.083 0.000 1.096 234 L CA 0.825 55.684 54.840 0.032 0.000 0.779 234 L CB -0.606 41.476 42.059 0.038 0.000 0.922 234 L HN 0.340 nan 8.230 nan 0.000 0.443 235 Y N -0.998 119.295 120.300 -0.010 0.000 2.224 235 Y HA -0.263 4.287 4.550 0.001 0.000 0.289 235 Y C 2.881 178.784 175.900 0.005 0.000 1.146 235 Y CA 1.757 59.857 58.100 0.000 0.000 1.182 235 Y CB -0.324 38.136 38.460 -0.001 0.000 0.983 235 Y HN 0.235 nan 8.280 nan 0.000 0.524 236 S N -0.286 115.450 115.700 0.061 0.000 2.368 236 S HA -0.169 4.301 4.470 0.001 0.000 0.225 236 S C 2.044 176.620 174.600 -0.040 0.000 1.030 236 S CA 1.553 59.745 58.200 -0.013 0.000 0.999 236 S CB -0.556 62.662 63.200 0.030 0.000 0.844 236 S HN 0.533 nan 8.310 nan 0.000 0.459 237 L N 1.094 122.298 121.223 -0.031 0.000 2.083 237 L HA -0.046 4.294 4.340 0.001 0.000 0.209 237 L C 2.776 179.679 176.870 0.055 0.000 1.083 237 L CA 1.115 55.952 54.840 -0.004 0.000 0.752 237 L CB -0.470 41.514 42.059 -0.126 0.000 0.899 237 L HN 0.278 nan 8.230 nan 0.000 0.433 238 E N 0.164 120.357 120.200 -0.012 0.000 2.107 238 E HA -0.212 4.139 4.350 0.001 0.000 0.191 238 E C 2.029 178.577 176.600 -0.086 0.000 0.982 238 E CA 0.837 57.219 56.400 -0.030 0.000 0.809 238 E CB -0.079 29.584 29.700 -0.062 0.000 0.756 238 E HN 0.394 nan 8.360 nan 0.000 0.459 239 K N 0.794 121.091 120.400 -0.172 0.000 2.057 239 K HA -0.085 4.235 4.320 0.001 0.000 0.207 239 K C 1.020 177.583 176.600 -0.063 0.000 1.049 239 K CA 1.068 57.254 56.287 -0.169 0.000 0.931 239 K CB 0.137 32.501 32.500 -0.225 0.000 0.714 239 K HN -0.037 nan 8.250 nan 0.000 0.440 240 N N 0.752 119.446 118.700 -0.009 0.000 2.276 240 N HA 0.030 4.770 4.740 0.001 0.000 0.212 240 N C -0.826 174.738 175.510 0.089 0.000 1.127 240 N CA 0.238 53.313 53.050 0.041 0.000 0.834 240 N CB 0.936 39.460 38.487 0.063 0.000 1.014 240 N HN 0.004 nan 8.380 nan 0.000 0.491 241 S N 0.469 116.217 115.700 0.080 0.000 3.631 241 S HA -0.215 4.256 4.470 0.001 0.000 0.366 241 S C 0.853 175.557 174.600 0.172 0.000 0.993 241 S CA 0.095 58.366 58.200 0.117 0.000 1.167 241 S CB -2.001 61.260 63.200 0.101 0.000 0.909 241 S HN 0.530 nan 8.310 nan 0.000 0.478 242 F N 1.809 121.784 119.950 0.041 0.000 2.091 242 F HA -0.191 4.336 4.527 0.000 0.000 0.299 242 F C 2.154 177.961 175.800 0.012 0.000 1.103 242 F CA 2.378 60.397 58.000 0.032 0.000 1.228 242 F CB -0.231 38.791 39.000 0.035 0.000 0.984 242 F HN 0.411 nan 8.300 nan 0.000 0.477 243 K N -0.931 119.494 120.400 0.041 0.000 2.002 243 K HA -0.294 4.026 4.320 0.001 0.000 0.209 243 K C 2.310 178.838 176.600 -0.121 0.000 1.048 243 K CA 1.886 58.129 56.287 -0.074 0.000 0.930 243 K CB -0.901 31.629 32.500 0.050 0.000 0.714 243 K HN 0.432 nan 8.250 nan 0.000 0.438 244 Y N 1.929 122.158 120.300 -0.118 0.000 2.165 244 Y HA -0.254 4.297 4.550 0.000 0.000 0.286 244 Y C 2.128 177.932 175.900 -0.159 0.000 1.155 244 Y CA 2.408 60.440 58.100 -0.114 0.000 1.164 244 Y CB -0.713 37.705 38.460 -0.070 0.000 0.978 244 Y HN 0.103 nan 8.280 nan 0.000 0.513 245 T N 0.587 114.995 114.554 -0.244 0.000 2.635 245 T HA -0.164 4.187 4.350 0.001 0.000 0.267 245 T C 1.111 175.531 174.700 -0.466 0.000 1.040 245 T CA 1.356 63.252 62.100 -0.340 0.000 1.156 245 T CB -0.875 67.882 68.868 -0.186 0.000 0.863 245 T HN 0.067 nan 8.240 nan 0.000 0.430 249 A N 1.516 124.102 122.820 -0.390 0.000 1.898 249 A HA 0.084 4.404 4.320 0.001 0.000 0.216 249 A C 2.124 179.524 177.584 -0.307 0.000 1.181 249 A CA 1.751 53.575 52.037 -0.354 0.000 0.620 249 A CB -0.677 18.018 19.000 -0.507 0.000 0.819 249 A HN 0.115 nan 8.150 nan 0.000 0.442 250 V N -0.038 119.664 119.914 -0.354 0.000 2.343 250 V HA -0.266 3.855 4.120 0.001 0.000 0.247 250 V C 2.502 178.535 176.094 -0.101 0.000 1.051 250 V CA 2.354 64.539 62.300 -0.191 0.000 1.036 250 V CB -0.710 31.002 31.823 -0.184 0.000 0.654 250 V HN 0.756 nan 8.190 nan 0.000 0.451 251 E N 0.073 120.194 120.200 -0.131 0.000 2.072 251 E HA -0.181 4.169 4.350 0.001 0.000 0.191 251 E C 2.258 178.824 176.600 -0.058 0.000 0.985 251 E CA 1.184 57.533 56.400 -0.085 0.000 0.801 251 E CB -0.248 29.395 29.700 -0.096 0.000 0.750 251 E HN 0.563 nan 8.360 nan 0.000 0.452 252 A N 1.145 123.920 122.820 -0.076 0.000 1.908 252 A HA -0.156 4.164 4.320 0.001 0.000 0.218 252 A C 2.394 179.974 177.584 -0.007 0.000 1.181 252 A CA 1.888 53.900 52.037 -0.042 0.000 0.627 252 A CB -0.855 18.111 19.000 -0.057 0.000 0.818 252 A HN 0.407 nan 8.150 nan 0.000 0.445 253 A N -1.261 121.563 122.820 0.008 0.000 1.902 253 A HA -0.203 4.118 4.320 0.001 0.000 0.217 253 A C 2.395 180.002 177.584 0.039 0.000 1.181 253 A CA 1.677 53.744 52.037 0.050 0.000 0.623 253 A CB -1.395 17.675 19.000 0.118 0.000 0.818 253 A HN 0.782 nan 8.150 nan 0.000 0.443 254 C N -0.151 119.161 119.300 0.020 0.000 2.429 254 C HA -0.103 4.357 4.460 0.001 0.000 0.277 254 C C 2.558 177.562 174.990 0.023 0.000 1.262 254 C CA 1.501 60.530 59.018 0.019 0.000 1.733 254 C CB -1.361 26.378 27.740 -0.001 0.000 2.010 254 C HN 0.707 nan 8.230 nan 0.000 0.483 255 E N 0.342 120.550 120.200 0.013 0.000 2.085 255 E HA -0.259 4.091 4.350 0.001 0.000 0.194 255 E C 2.112 178.727 176.600 0.025 0.000 0.994 255 E CA 1.537 57.946 56.400 0.015 0.000 0.801 255 E CB -0.166 29.538 29.700 0.006 0.000 0.743 255 E HN 0.520 nan 8.360 nan 0.000 0.453 256 K N 0.835 121.253 120.400 0.029 0.000 2.057 256 K HA -0.107 4.213 4.320 0.001 0.000 0.207 256 K C 2.183 178.812 176.600 0.049 0.000 1.049 256 K CA 1.500 57.808 56.287 0.036 0.000 0.931 256 K CB -0.493 32.030 32.500 0.038 0.000 0.714 256 K HN -0.034 nan 8.250 nan 0.000 0.440 257 S N 0.073 115.810 115.700 0.062 0.000 2.370 257 S HA -0.143 4.327 4.470 0.001 0.000 0.226 257 S C 1.726 176.381 174.600 0.091 0.000 1.033 257 S CA 1.552 59.808 58.200 0.093 0.000 1.011 257 S CB -0.182 63.083 63.200 0.108 0.000 0.852 257 S HN 0.376 nan 8.310 nan 0.000 0.457 258 K N 0.947 121.388 120.400 0.069 0.000 2.057 258 K HA 0.106 4.426 4.320 0.001 0.000 0.206 258 K C 1.298 177.919 176.600 0.036 0.000 1.050 258 K CA 0.738 57.058 56.287 0.056 0.000 0.935 258 K CB -0.357 32.169 32.500 0.043 0.000 0.715 258 K HN 0.450 nan 8.250 nan 0.000 0.439 262 S N 0.000 115.692 115.700 -0.013 0.000 2.498 262 S HA 0.000 4.470 4.470 0.001 0.000 0.327 262 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 262 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517