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 3iv8_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMYALTNCKI YTGNDVLVKH AVIINGDKIE AVCPIESLPS EMNVVDLNGA DATA SEQUENCE NLSPGFIDLQ LNGCGGVMFN DEITAETIDT MHKANLKSGC TSFLPTLITS DATA SEQUENCE SDENMRQAIA AAREYQAKYP NQSLGLHLEG PYLNVMKKGI HSVDFIRPSD DATA SEQUENCE DTMIDTICAN SDVIAKVTLA PENNKPEHIE KLVKAGIVVS IGHTNATYSE DATA SEQUENCE ARKSFESGIT FATHLFNAMT PMVGREPGVV GAIYDTPEVY AGIIADGFHV DATA SEQUENCE DYANIRIAHK IKGEKLVLVT DATAPAGAEM DYFIFVGKKV YYRDGKCVDE DATA SEQUENCE NGTLGGSALT MIEAVQNTVE HVGIALDEAL RMATLYPAKA IGVDEKLGRI DATA SEQUENCE KKGMIANLTV FDRDFNVKAT VVNGQYEQN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.668 177.584 0.140 0.000 1.274 0 A CA 0.000 52.086 52.037 0.082 0.000 0.836 0 A CB 0.000 19.039 19.000 0.065 0.000 0.831 1 M N 1.345 121.004 119.600 0.099 0.000 2.255 1 M HA 0.572 5.060 4.480 0.014 0.000 0.336 1 M C -0.312 176.087 176.300 0.165 0.000 1.135 1 M CA 0.069 55.419 55.300 0.082 0.000 1.145 1 M CB 0.786 33.388 32.600 0.004 0.000 1.473 1 M HN 0.847 nan 8.290 nan 0.000 0.462 2 Y N -0.604 119.683 120.300 -0.022 0.000 2.655 2 Y HA 0.872 5.430 4.550 0.013 0.000 0.336 2 Y C -1.702 174.171 175.900 -0.045 0.000 1.154 2 Y CA -1.553 56.523 58.100 -0.040 0.000 1.055 2 Y CB 1.248 39.674 38.460 -0.056 0.000 1.295 2 Y HN 0.680 nan 8.280 nan 0.000 0.465 3 A N 2.208 125.019 122.820 -0.015 0.000 2.356 3 A HA 0.698 5.027 4.320 0.014 0.000 0.310 3 A C -1.943 175.628 177.584 -0.023 0.000 1.075 3 A CA -0.718 51.264 52.037 -0.092 0.000 0.746 3 A CB 1.209 20.174 19.000 -0.058 0.000 1.221 3 A HN 0.592 nan 8.150 nan 0.000 0.443 4 L N 1.557 122.746 121.223 -0.057 0.000 2.349 4 L HA 0.710 5.058 4.340 0.014 0.000 0.275 4 L C 0.705 177.560 176.870 -0.024 0.000 1.115 4 L CA 0.790 55.613 54.840 -0.029 0.000 0.820 4 L CB 1.011 43.064 42.059 -0.010 0.000 1.135 4 L HN 0.822 nan 8.230 nan 0.000 0.445 5 T N 2.258 116.798 114.554 -0.024 0.000 2.853 5 T HA 0.279 4.638 4.350 0.014 0.000 0.311 5 T C -0.299 174.390 174.700 -0.019 0.000 1.307 5 T CA -0.654 61.434 62.100 -0.020 0.000 1.019 5 T CB 1.182 70.035 68.868 -0.025 0.000 1.264 5 T HN 0.618 nan 8.240 nan 0.000 0.497 6 N N 1.069 119.759 118.700 -0.016 0.000 2.688 6 N HA -0.169 4.579 4.740 0.014 0.000 0.258 6 N C -0.497 175.000 175.510 -0.021 0.000 1.016 6 N CA 1.072 54.112 53.050 -0.017 0.000 0.747 6 N CB -1.806 36.670 38.487 -0.018 0.000 0.895 6 N HN 0.813 nan 8.380 nan 0.000 0.543 7 C N -1.320 117.967 119.300 -0.021 0.000 3.154 7 C HA 0.722 5.191 4.460 0.014 0.000 0.312 7 C C 0.146 175.110 174.990 -0.043 0.000 1.349 7 C CA -1.673 57.324 59.018 -0.035 0.000 1.518 7 C CB 1.499 29.222 27.740 -0.029 0.000 1.934 7 C HN 0.534 nan 8.230 nan 0.000 0.462 8 K N 0.940 121.304 120.400 -0.060 0.000 2.248 8 K HA 0.691 5.020 4.320 0.014 0.000 0.281 8 K C -1.164 175.381 176.600 -0.091 0.000 1.054 8 K CA -0.303 55.925 56.287 -0.098 0.000 0.903 8 K CB 0.469 32.926 32.500 -0.072 0.000 1.077 8 K HN 0.673 nan 8.250 nan 0.000 0.474 9 I N 4.718 125.182 120.570 -0.176 0.000 2.359 9 I HA 0.173 4.351 4.170 0.014 0.000 0.294 9 I C -0.883 175.094 176.117 -0.233 0.000 0.987 9 I CA -0.775 60.462 61.300 -0.105 0.000 1.225 9 I CB 0.957 38.905 38.000 -0.087 0.000 1.366 9 I HN 0.568 nan 8.210 nan 0.000 0.466 10 Y N 4.054 124.343 120.300 -0.018 0.000 2.721 10 Y HA 0.118 4.668 4.550 0.000 0.000 0.328 10 Y C 1.585 177.498 175.900 0.021 0.000 1.003 10 Y CA -0.584 57.523 58.100 0.013 0.000 1.275 10 Y CB 1.304 39.804 38.460 0.068 0.000 1.097 10 Y HN 0.665 nan 8.280 nan 0.000 0.514 11 T N -1.805 112.788 114.554 0.065 0.000 3.035 11 T HA 0.126 4.485 4.350 0.014 0.000 0.268 11 T C 1.761 176.508 174.700 0.079 0.000 1.109 11 T CA 1.195 63.329 62.100 0.057 0.000 1.119 11 T CB -0.160 68.712 68.868 0.007 0.000 0.900 11 T HN 0.943 nan 8.240 nan 0.000 0.503 12 G N 0.996 109.855 108.800 0.098 0.000 2.254 12 G HA2 -0.248 3.721 3.960 0.014 0.000 0.225 12 G HA3 -0.248 3.721 3.960 0.014 0.000 0.225 12 G C 0.952 175.897 174.900 0.075 0.000 1.003 12 G CA 0.303 45.454 45.100 0.084 0.000 0.622 12 G HN 0.512 nan 8.290 nan 0.000 0.507 13 N N 0.882 119.614 118.700 0.053 0.000 2.460 13 N HA 0.258 5.006 4.740 0.014 0.000 0.193 13 N C -0.192 175.327 175.510 0.015 0.000 1.080 13 N CA 1.078 54.153 53.050 0.041 0.000 0.869 13 N CB 0.641 39.147 38.487 0.031 0.000 1.201 13 N HN 0.573 nan 8.380 nan 0.000 0.457 14 D N -0.997 119.393 120.400 -0.017 0.000 2.661 14 D HA 0.378 5.027 4.640 0.014 0.000 0.228 14 D C -1.108 175.109 176.300 -0.138 0.000 1.183 14 D CA -0.514 53.444 54.000 -0.068 0.000 0.844 14 D CB 2.987 43.732 40.800 -0.092 0.000 1.555 14 D HN -0.327 nan 8.370 nan 0.000 0.453 15 V N 2.058 121.849 119.914 -0.205 0.000 2.333 15 V HA 0.352 4.480 4.120 0.014 0.000 0.274 15 V C -0.868 175.025 176.094 -0.335 0.000 1.028 15 V CA -0.610 61.458 62.300 -0.387 0.000 0.851 15 V CB 0.652 32.225 31.823 -0.417 0.000 1.000 15 V HN 0.348 nan 8.190 nan 0.000 0.456 16 L N 6.150 127.150 121.223 -0.371 0.000 2.307 16 L HA 0.593 4.941 4.340 0.014 0.000 0.284 16 L C 0.092 176.818 176.870 -0.241 0.000 1.023 16 L CA -0.120 54.490 54.840 -0.384 0.000 0.810 16 L CB 1.763 43.469 42.059 -0.588 0.000 1.231 16 L HN 0.366 nan 8.230 nan 0.000 0.423 17 V N 3.515 123.354 119.914 -0.124 0.000 2.834 17 V HA 0.391 4.519 4.120 0.014 0.000 0.313 17 V C 0.602 176.773 176.094 0.128 0.000 1.060 17 V CA -1.102 61.186 62.300 -0.021 0.000 0.989 17 V CB 1.447 33.252 31.823 -0.030 0.000 1.041 17 V HN 0.745 nan 8.190 nan 0.000 0.459 18 K N 1.029 121.474 120.400 0.075 0.000 3.012 18 K HA -0.221 4.107 4.320 0.014 0.000 0.259 18 K C -0.359 176.296 176.600 0.092 0.000 0.989 18 K CA 0.722 57.047 56.287 0.064 0.000 0.728 18 K CB -1.059 31.456 32.500 0.025 0.000 1.260 18 K HN 0.779 nan 8.250 nan 0.000 0.480 19 H N -1.514 117.526 119.070 -0.049 0.000 2.858 19 H HA 0.846 5.411 4.556 0.016 0.000 0.318 19 H C -0.250 175.051 175.328 -0.044 0.000 1.419 19 H CA -0.160 55.861 56.048 -0.046 0.000 1.373 19 H CB 1.762 31.495 29.762 -0.049 0.000 1.915 19 H HN 0.216 nan 8.280 nan 0.000 0.704 20 A N 0.152 123.029 122.820 0.096 0.000 2.556 20 A HA 0.642 4.971 4.320 0.014 0.000 0.294 20 A C -1.508 176.087 177.584 0.018 0.000 1.091 20 A CA -0.594 51.459 52.037 0.027 0.000 0.704 20 A CB 1.188 20.179 19.000 -0.016 0.000 1.300 20 A HN 0.358 nan 8.150 nan 0.000 0.406 21 V N 1.971 121.875 119.914 -0.016 0.000 2.459 21 V HA 0.406 4.534 4.120 0.014 0.000 0.295 21 V C -0.295 175.738 176.094 -0.101 0.000 1.029 21 V CA -0.317 61.959 62.300 -0.040 0.000 0.874 21 V CB 1.413 33.215 31.823 -0.034 0.000 0.985 21 V HN 0.669 nan 8.190 nan 0.000 0.438 22 I N 5.519 126.025 120.570 -0.107 0.000 2.325 22 I HA 0.397 4.576 4.170 0.014 0.000 0.291 22 I C -0.681 175.306 176.117 -0.216 0.000 1.019 22 I CA -0.281 60.921 61.300 -0.163 0.000 1.302 22 I CB 1.256 39.194 38.000 -0.103 0.000 1.401 22 I HN 0.421 nan 8.210 nan 0.000 0.485 23 I N 6.558 126.886 120.570 -0.404 0.000 2.336 23 I HA 0.251 4.429 4.170 0.014 0.000 0.292 23 I C 0.291 176.241 176.117 -0.277 0.000 0.991 23 I CA -0.041 61.020 61.300 -0.398 0.000 1.227 23 I CB 0.998 38.590 38.000 -0.681 0.000 1.366 23 I HN 0.556 nan 8.210 nan 0.000 0.466 24 N N 5.146 123.775 118.700 -0.120 0.000 2.573 24 N HA 0.409 5.157 4.740 0.014 0.000 0.262 24 N C 0.526 176.037 175.510 0.002 0.000 1.029 24 N CA 0.403 53.428 53.050 -0.043 0.000 0.882 24 N CB 1.016 39.484 38.487 -0.032 0.000 1.204 24 N HN 0.872 nan 8.380 nan 0.000 0.519 25 G N 4.149 112.977 108.800 0.046 0.000 2.675 25 G HA2 -0.371 3.597 3.960 0.014 0.000 0.312 25 G HA3 -0.371 3.597 3.960 0.014 0.000 0.312 25 G C 0.282 175.223 174.900 0.068 0.000 1.186 25 G CA 0.904 46.041 45.100 0.062 0.000 0.965 25 G HN 0.735 nan 8.290 nan 0.000 0.548 26 D N 0.732 121.158 120.400 0.045 0.000 2.469 26 D HA 0.248 4.896 4.640 0.014 0.000 0.215 26 D C 0.479 176.796 176.300 0.029 0.000 1.154 26 D CA 0.269 54.297 54.000 0.047 0.000 0.832 26 D CB 0.270 41.096 40.800 0.044 0.000 1.008 26 D HN 0.462 nan 8.370 nan 0.000 0.506 27 K N 0.710 121.117 120.400 0.012 0.000 2.259 27 K HA 0.427 4.756 4.320 0.014 0.000 0.249 27 K C -0.008 176.580 176.600 -0.021 0.000 0.942 27 K CA -0.953 55.334 56.287 0.001 0.000 0.816 27 K CB 2.656 35.156 32.500 -0.000 0.000 1.155 27 K HN -0.004 nan 8.250 nan 0.000 0.428 28 I N 3.054 123.613 120.570 -0.018 0.000 2.505 28 I HA -0.093 4.085 4.170 0.014 0.000 0.287 28 I C 1.778 177.875 176.117 -0.033 0.000 1.104 28 I CA 0.204 61.484 61.300 -0.033 0.000 1.387 28 I CB 0.422 38.413 38.000 -0.014 0.000 1.404 28 I HN 0.494 nan 8.210 nan 0.000 0.528 29 E N 5.172 125.341 120.200 -0.053 0.000 2.028 29 E HA 0.055 4.414 4.350 0.014 0.000 0.191 29 E C 0.348 176.931 176.600 -0.029 0.000 0.988 29 E CA 0.857 57.232 56.400 -0.042 0.000 0.799 29 E CB 0.283 29.949 29.700 -0.056 0.000 0.755 29 E HN 0.764 nan 8.360 nan 0.000 0.447 30 A N -1.042 121.759 122.820 -0.031 0.000 2.586 30 A HA 0.510 4.838 4.320 0.014 0.000 0.291 30 A C -1.543 176.036 177.584 -0.009 0.000 1.062 30 A CA -0.575 51.453 52.037 -0.015 0.000 0.666 30 A CB 1.294 20.285 19.000 -0.015 0.000 1.281 30 A HN -0.100 nan 8.150 nan 0.000 0.421 31 V N 0.585 120.508 119.914 0.015 0.000 2.444 31 V HA 0.650 4.779 4.120 0.014 0.000 0.294 31 V C -0.030 176.119 176.094 0.090 0.000 1.022 31 V CA -0.099 62.228 62.300 0.044 0.000 0.850 31 V CB 0.690 32.535 31.823 0.037 0.000 0.992 31 V HN 1.773 nan 8.190 nan 0.000 0.426 32 C N 3.964 123.328 119.300 0.105 0.000 3.288 32 C HA 0.800 5.269 4.460 0.014 0.000 0.318 32 C C -3.203 171.696 174.990 -0.152 0.000 1.356 32 C CA -2.147 56.888 59.018 0.028 0.000 1.359 32 C CB 1.960 29.685 27.740 -0.024 0.000 1.688 32 C HN 0.599 nan 8.230 nan 0.000 0.467 33 P HA 0.222 nan 4.420 nan 0.000 0.269 33 P C 1.310 178.458 177.300 -0.254 0.000 1.209 33 P CA -0.142 62.618 63.100 -0.566 0.000 0.776 33 P CB 0.378 31.828 31.700 -0.417 0.000 0.876 34 I N 1.308 121.759 120.570 -0.198 0.000 2.286 34 I HA -0.285 3.893 4.170 0.014 0.000 0.248 34 I C 1.401 177.465 176.117 -0.088 0.000 1.115 34 I CA 1.642 62.880 61.300 -0.103 0.000 1.392 34 I CB -1.285 36.674 38.000 -0.069 0.000 1.065 34 I HN 0.301 nan 8.210 nan 0.000 0.418 35 E N 1.775 121.916 120.200 -0.098 0.000 2.267 35 E HA -0.151 4.208 4.350 0.014 0.000 0.197 35 E C 1.892 178.452 176.600 -0.067 0.000 0.998 35 E CA 1.409 57.765 56.400 -0.073 0.000 0.830 35 E CB -0.458 29.199 29.700 -0.071 0.000 0.751 35 E HN 0.414 nan 8.360 nan 0.000 0.491 36 S N 0.201 115.853 115.700 -0.080 0.000 2.593 36 S HA 0.153 4.632 4.470 0.014 0.000 0.217 36 S C 0.459 175.029 174.600 -0.050 0.000 0.966 36 S CA -0.242 57.920 58.200 -0.064 0.000 0.914 36 S CB -0.071 63.086 63.200 -0.072 0.000 0.776 36 S HN 0.164 nan 8.310 nan 0.000 0.523 37 L N 3.094 124.287 121.223 -0.050 0.000 2.410 37 L HA 0.221 4.569 4.340 0.014 0.000 0.273 37 L C -2.221 174.631 176.870 -0.030 0.000 1.152 37 L CA -1.848 52.969 54.840 -0.039 0.000 0.855 37 L CB -0.177 41.859 42.059 -0.038 0.000 1.129 37 L HN -0.056 nan 8.230 nan 0.000 0.463 38 P HA -0.028 nan 4.420 nan 0.000 0.261 38 P C 0.624 177.914 177.300 -0.016 0.000 1.183 38 P CA 0.049 63.138 63.100 -0.019 0.000 0.761 38 P CB 0.661 32.352 31.700 -0.015 0.000 0.785 39 S N 2.241 117.931 115.700 -0.015 0.000 2.400 39 S HA -0.202 4.276 4.470 0.014 0.000 0.232 39 S C 1.209 175.803 174.600 -0.010 0.000 1.025 39 S CA 1.062 59.253 58.200 -0.014 0.000 0.993 39 S CB -0.534 62.658 63.200 -0.014 0.000 0.808 39 S HN 0.659 nan 8.310 nan 0.000 0.478 40 E N 0.973 121.168 120.200 -0.008 0.000 2.403 40 E HA 0.219 4.578 4.350 0.014 0.000 0.188 40 E C 0.168 176.768 176.600 0.001 0.000 1.056 40 E CA -0.354 56.044 56.400 -0.004 0.000 0.892 40 E CB -0.262 29.437 29.700 -0.003 0.000 1.049 40 E HN 0.587 nan 8.360 nan 0.000 0.465 41 M N 1.465 121.065 119.600 -0.000 0.000 2.277 41 M HA 0.227 4.716 4.480 0.014 0.000 0.350 41 M C -0.513 175.797 176.300 0.016 0.000 1.180 41 M CA -0.566 54.739 55.300 0.008 0.000 1.103 41 M CB 0.833 33.433 32.600 0.000 0.000 1.577 41 M HN -0.180 nan 8.290 nan 0.000 0.459 42 N N 2.401 121.124 118.700 0.037 0.000 2.447 42 N HA 0.260 5.009 4.740 0.014 0.000 0.263 42 N C -1.201 174.346 175.510 0.062 0.000 1.226 42 N CA -0.012 53.066 53.050 0.046 0.000 0.906 42 N CB 0.648 39.176 38.487 0.068 0.000 1.060 42 N HN 0.412 nan 8.380 nan 0.000 0.468 43 V N 0.830 120.758 119.914 0.023 0.000 2.680 43 V HA 0.659 4.787 4.120 0.014 0.000 0.309 43 V C -0.502 175.576 176.094 -0.026 0.000 1.052 43 V CA -0.886 61.420 62.300 0.011 0.000 0.908 43 V CB 1.796 33.613 31.823 -0.010 0.000 1.001 43 V HN 0.213 nan 8.190 nan 0.000 0.431 44 V N 4.158 124.043 119.914 -0.050 0.000 2.294 44 V HA 0.334 4.462 4.120 0.014 0.000 0.272 44 V C 0.231 176.262 176.094 -0.106 0.000 1.027 44 V CA -0.228 61.981 62.300 -0.152 0.000 0.823 44 V CB 0.876 32.468 31.823 -0.384 0.000 1.030 44 V HN 1.042 nan 8.190 nan 0.000 0.457 45 D N 4.772 125.131 120.400 -0.068 0.000 2.349 45 D HA 0.077 4.726 4.640 0.014 0.000 0.266 45 D C 0.764 177.049 176.300 -0.026 0.000 1.293 45 D CA 0.040 54.017 54.000 -0.038 0.000 0.926 45 D CB 1.103 41.888 40.800 -0.026 0.000 1.090 45 D HN 0.522 nan 8.370 nan 0.000 0.502 46 L N 3.602 124.814 121.223 -0.018 0.000 2.612 46 L HA 0.092 4.441 4.340 0.014 0.000 0.230 46 L C 1.247 178.117 176.870 0.001 0.000 1.140 46 L CA -0.110 54.735 54.840 0.008 0.000 0.896 46 L CB -0.746 41.321 42.059 0.014 0.000 1.065 46 L HN 0.607 nan 8.230 nan 0.000 0.447 47 N N 0.577 119.273 118.700 -0.007 0.000 2.747 47 N HA -0.226 4.523 4.740 0.014 0.000 0.249 47 N C 0.969 176.466 175.510 -0.020 0.000 1.107 47 N CA 0.148 53.192 53.050 -0.009 0.000 0.707 47 N CB -0.552 37.935 38.487 0.000 0.000 1.054 47 N HN 0.617 nan 8.380 nan 0.000 0.555 48 G N -1.880 106.903 108.800 -0.028 0.000 2.148 48 G HA2 -0.210 3.759 3.960 0.014 0.000 0.254 48 G HA3 -0.210 3.759 3.960 0.014 0.000 0.254 48 G C 0.338 175.198 174.900 -0.068 0.000 0.981 48 G CA 0.727 45.803 45.100 -0.041 0.000 0.670 48 G HN 0.987 nan 8.290 nan 0.000 0.528 49 A N -0.435 122.339 122.820 -0.076 0.000 2.409 49 A HA 0.566 4.894 4.320 0.014 0.000 0.246 49 A C 0.535 177.997 177.584 -0.203 0.000 1.099 49 A CA 0.622 52.574 52.037 -0.141 0.000 0.789 49 A CB 0.168 19.107 19.000 -0.101 0.000 1.053 49 A HN 0.657 nan 8.150 nan 0.000 0.503 50 N N -0.910 117.533 118.700 -0.428 0.000 2.499 50 N HA 0.464 5.212 4.740 0.014 0.000 0.281 50 N C -0.873 174.411 175.510 -0.378 0.000 1.098 50 N CA -0.404 52.352 53.050 -0.490 0.000 0.979 50 N CB 1.190 39.001 38.487 -1.128 0.000 1.121 50 N HN 0.492 nan 8.380 nan 0.000 0.466 51 L N 1.877 123.059 121.223 -0.069 0.000 2.341 51 L HA 0.684 5.033 4.340 0.014 0.000 0.278 51 L C -0.550 176.415 176.870 0.158 0.000 1.005 51 L CA -0.205 54.653 54.840 0.030 0.000 0.818 51 L CB 1.130 43.210 42.059 0.036 0.000 1.259 51 L HN 0.755 nan 8.230 nan 0.000 0.418 52 S N 4.075 119.878 115.700 0.172 0.000 2.596 52 S HA 0.807 5.286 4.470 0.014 0.000 0.270 52 S C -3.124 171.557 174.600 0.135 0.000 1.155 52 S CA -1.352 56.983 58.200 0.225 0.000 0.827 52 S CB 1.729 65.149 63.200 0.366 0.000 1.130 52 S HN 0.394 nan 8.310 nan 0.000 0.467 53 P HA 0.284 nan 4.420 nan 0.000 0.268 53 P C 0.408 177.721 177.300 0.021 0.000 1.208 53 P CA 0.290 63.438 63.100 0.081 0.000 0.777 53 P CB 0.014 31.775 31.700 0.101 0.000 0.875 54 G N 1.696 110.470 108.800 -0.043 0.000 2.554 54 G HA2 0.245 4.214 3.960 0.014 0.000 0.238 54 G HA3 0.245 4.214 3.960 0.014 0.000 0.238 54 G C -0.690 174.193 174.900 -0.029 0.000 1.259 54 G CA -0.317 44.673 45.100 -0.183 0.000 0.843 54 G HN 0.228 nan 8.290 nan 0.000 0.582 55 F N 0.212 120.180 119.950 0.030 0.000 2.456 55 F HA 0.370 4.906 4.527 0.014 0.000 0.358 55 F C 0.842 176.667 175.800 0.041 0.000 1.095 55 F CA -1.224 56.786 58.000 0.016 0.000 1.216 55 F CB 0.811 39.800 39.000 -0.018 0.000 1.125 55 F HN 0.124 nan 8.300 nan 0.000 0.549 56 I N 3.034 123.748 120.570 0.240 0.000 2.330 56 I HA 0.142 4.321 4.170 0.014 0.000 0.286 56 I C -0.445 175.759 176.117 0.146 0.000 1.025 56 I CA -0.559 60.840 61.300 0.165 0.000 1.197 56 I CB 0.932 39.001 38.000 0.115 0.000 1.358 56 I HN 0.426 nan 8.210 nan 0.000 0.467 57 D N 6.958 127.454 120.400 0.160 0.000 2.313 57 D HA 0.241 4.889 4.640 0.014 0.000 0.239 57 D C 0.516 176.891 176.300 0.124 0.000 1.142 57 D CA -0.116 53.962 54.000 0.130 0.000 0.847 57 D CB 1.273 42.139 40.800 0.110 0.000 1.082 57 D HN 0.439 nan 8.370 nan 0.000 0.480 58 L N 2.683 123.959 121.223 0.088 0.000 2.592 58 L HA 0.183 4.532 4.340 0.014 0.000 0.227 58 L C 0.606 177.529 176.870 0.090 0.000 1.127 58 L CA 0.184 55.041 54.840 0.028 0.000 0.884 58 L CB 0.015 42.035 42.059 -0.065 0.000 1.065 58 L HN 0.439 nan 8.230 nan 0.000 0.457 59 Q N 1.266 121.149 119.800 0.139 0.000 2.406 59 Q HA 0.398 4.746 4.340 0.014 0.000 0.244 59 Q C -1.936 174.124 176.000 0.100 0.000 0.884 59 Q CA -0.365 55.547 55.803 0.181 0.000 0.813 59 Q CB 2.038 30.903 28.738 0.211 0.000 1.368 59 Q HN 0.014 nan 8.270 nan 0.000 0.439 60 L N 4.495 125.759 121.223 0.067 0.000 2.541 60 L HA 0.459 4.808 4.340 0.014 0.000 0.266 60 L C -0.552 176.292 176.870 -0.043 0.000 0.966 60 L CA -0.007 54.829 54.840 -0.007 0.000 0.871 60 L CB 1.548 43.595 42.059 -0.021 0.000 1.232 60 L HN 0.672 nan 8.230 nan 0.000 0.408 61 N N 2.979 121.634 118.700 -0.074 0.000 2.424 61 N HA 0.317 5.065 4.740 0.014 0.000 0.178 61 N C 0.555 175.991 175.510 -0.123 0.000 1.060 61 N CA 0.757 53.755 53.050 -0.086 0.000 0.901 61 N CB 1.185 39.590 38.487 -0.137 0.000 0.979 61 N HN 0.679 nan 8.380 nan 0.000 0.451 62 G N 0.061 108.749 108.800 -0.187 0.000 2.328 62 G HA2 0.387 4.355 3.960 0.014 0.000 0.299 62 G HA3 0.387 4.355 3.960 0.014 0.000 0.299 62 G C -1.331 173.397 174.900 -0.287 0.000 1.435 62 G CA -0.419 44.546 45.100 -0.224 0.000 0.865 62 G HN 0.356 nan 8.290 nan 0.000 0.601 63 C N -2.591 116.535 119.300 -0.289 0.000 3.233 63 C HA 0.840 5.308 4.460 0.014 0.000 0.358 63 C C 1.417 176.249 174.990 -0.262 0.000 1.461 63 C CA 0.286 59.125 59.018 -0.298 0.000 1.180 63 C CB 1.082 28.655 27.740 -0.279 0.000 1.604 63 C HN 2.999 nan 8.230 nan 0.000 0.437 64 G N 0.222 108.878 108.800 -0.240 0.000 2.416 64 G HA2 0.293 4.261 3.960 0.014 0.000 0.301 64 G HA3 0.293 4.261 3.960 0.014 0.000 0.301 64 G C 1.732 176.523 174.900 -0.182 0.000 0.985 64 G CA 1.967 46.952 45.100 -0.193 0.000 0.934 64 G HN 3.271 nan 8.290 nan 0.000 0.513 65 G N -3.351 105.313 108.800 -0.226 0.000 2.254 65 G HA2 0.050 4.018 3.960 0.014 0.000 0.225 65 G HA3 0.050 4.018 3.960 0.014 0.000 0.225 65 G C 0.747 175.525 174.900 -0.203 0.000 1.003 65 G CA 0.923 45.899 45.100 -0.205 0.000 0.622 65 G HN 2.245 nan 8.290 nan 0.000 0.507 66 V N -1.422 118.376 119.914 -0.193 0.000 2.667 66 V HA 0.917 5.045 4.120 0.014 0.000 0.308 66 V C 0.359 176.336 176.094 -0.193 0.000 1.048 66 V CA -1.407 60.803 62.300 -0.150 0.000 0.928 66 V CB 1.866 33.639 31.823 -0.083 0.000 1.004 66 V HN 0.170 nan 8.190 nan 0.000 0.444 67 M N 3.019 122.522 119.600 -0.161 0.000 2.300 67 M HA 0.404 4.892 4.480 0.014 0.000 0.348 67 M C 0.474 176.763 176.300 -0.019 0.000 1.151 67 M CA -0.693 54.503 55.300 -0.174 0.000 1.046 67 M CB 1.274 33.720 32.600 -0.257 0.000 1.647 67 M HN 0.948 nan 8.290 nan 0.000 0.451 68 F N 3.121 122.977 119.950 -0.158 0.000 2.171 68 F HA -0.173 4.362 4.527 0.015 0.000 0.300 68 F C 1.450 177.217 175.800 -0.055 0.000 1.090 68 F CA 1.905 59.848 58.000 -0.095 0.000 1.293 68 F CB -0.188 38.760 39.000 -0.087 0.000 1.013 68 F HN 0.658 nan 8.300 nan 0.000 0.486 69 N N 0.146 118.762 118.700 -0.139 0.000 2.520 69 N HA -0.129 4.619 4.740 0.014 0.000 0.185 69 N C 1.223 176.676 175.510 -0.095 0.000 1.068 69 N CA 1.102 54.057 53.050 -0.158 0.000 0.911 69 N CB -0.215 38.327 38.487 0.091 0.000 0.961 69 N HN 0.254 nan 8.380 nan 0.000 0.446 70 D N -0.022 120.354 120.400 -0.041 0.000 2.201 70 D HA 0.031 4.679 4.640 0.014 0.000 0.209 70 D C -0.094 176.172 176.300 -0.058 0.000 0.961 70 D CA 1.034 55.032 54.000 -0.004 0.000 0.861 70 D CB 0.278 41.105 40.800 0.044 0.000 0.997 70 D HN 0.067 nan 8.370 nan 0.000 0.486 71 E N 0.527 120.676 120.200 -0.085 0.000 2.460 71 E HA 0.259 4.618 4.350 0.014 0.000 0.249 71 E C -0.400 176.126 176.600 -0.124 0.000 0.962 71 E CA -0.198 56.160 56.400 -0.070 0.000 0.787 71 E CB 1.249 30.941 29.700 -0.013 0.000 1.341 71 E HN 0.171 nan 8.360 nan 0.000 0.407 72 I N 2.975 123.413 120.570 -0.221 0.000 2.204 72 I HA 0.057 4.235 4.170 0.014 0.000 0.291 72 I C 0.342 176.406 176.117 -0.088 0.000 1.153 72 I CA 0.108 61.174 61.300 -0.391 0.000 1.546 72 I CB -0.347 37.383 38.000 -0.449 0.000 1.490 72 I HN 0.178 nan 8.210 nan 0.000 0.697 73 T N -0.668 113.938 114.554 0.087 0.000 2.896 73 T HA 0.551 4.909 4.350 0.014 0.000 0.297 73 T C 0.882 175.707 174.700 0.208 0.000 1.108 73 T CA -0.441 61.736 62.100 0.129 0.000 1.004 73 T CB 2.240 71.157 68.868 0.082 0.000 1.159 73 T HN 0.204 nan 8.240 nan 0.000 0.499 74 A N 0.459 123.392 122.820 0.188 0.000 2.076 74 A HA -0.059 4.269 4.320 0.014 0.000 0.220 74 A C 2.129 179.865 177.584 0.254 0.000 1.160 74 A CA 1.284 53.468 52.037 0.246 0.000 0.653 74 A CB -0.812 18.348 19.000 0.265 0.000 0.801 74 A HN 0.866 nan 8.150 nan 0.000 0.455 75 E N -0.517 119.791 120.200 0.181 0.000 2.106 75 E HA -0.103 4.255 4.350 0.014 0.000 0.192 75 E C 2.072 178.743 176.600 0.118 0.000 0.984 75 E CA 1.592 58.081 56.400 0.149 0.000 0.806 75 E CB -0.347 29.415 29.700 0.102 0.000 0.750 75 E HN 0.626 nan 8.360 nan 0.000 0.458 76 T N 1.696 116.322 114.554 0.121 0.000 2.701 76 T HA -0.071 4.287 4.350 0.014 0.000 0.263 76 T C 2.132 176.858 174.700 0.044 0.000 1.040 76 T CA 0.947 63.110 62.100 0.105 0.000 1.147 76 T CB -0.256 68.729 68.868 0.196 0.000 0.865 76 T HN 0.130 nan 8.240 nan 0.000 0.426 77 I N 1.492 122.057 120.570 -0.007 0.000 2.181 77 I HA -0.289 3.889 4.170 0.014 0.000 0.247 77 I C 2.436 178.445 176.117 -0.180 0.000 1.081 77 I CA 1.788 62.946 61.300 -0.236 0.000 1.340 77 I CB -0.498 37.137 38.000 -0.608 0.000 1.036 77 I HN 0.264 nan 8.210 nan 0.000 0.417 78 D N 0.305 120.703 120.400 -0.002 0.000 2.117 78 D HA -0.153 4.495 4.640 0.014 0.000 0.198 78 D C 2.069 178.433 176.300 0.106 0.000 0.982 78 D CA 1.530 55.669 54.000 0.231 0.000 0.828 78 D CB 0.121 41.136 40.800 0.358 0.000 0.967 78 D HN 0.171 nan 8.370 nan 0.000 0.464 79 T N 0.201 114.778 114.554 0.038 0.000 2.759 79 T HA -0.171 4.187 4.350 0.014 0.000 0.269 79 T C 1.933 176.574 174.700 -0.098 0.000 1.042 79 T CA 1.359 63.445 62.100 -0.023 0.000 1.140 79 T CB -0.152 68.697 68.868 -0.031 0.000 0.864 79 T HN 0.255 nan 8.240 nan 0.000 0.455 80 M N 0.383 119.893 119.600 -0.150 0.000 2.077 80 M HA -0.060 4.428 4.480 0.014 0.000 0.261 80 M C 2.311 178.367 176.300 -0.407 0.000 1.070 80 M CA 1.860 56.962 55.300 -0.330 0.000 1.125 80 M CB -1.067 31.242 32.600 -0.486 0.000 1.339 80 M HN 0.263 nan 8.290 nan 0.000 0.409 81 H N 1.387 120.228 119.070 -0.381 0.000 2.289 81 H HA -0.161 4.404 4.556 0.015 0.000 0.294 81 H C 1.902 177.140 175.328 -0.151 0.000 1.095 81 H CA 2.402 58.334 56.048 -0.194 0.000 1.256 81 H CB -0.083 29.762 29.762 0.138 0.000 1.359 81 H HN 0.276 nan 8.280 nan 0.000 0.487 82 K N -0.472 119.840 120.400 -0.146 0.000 2.103 82 K HA -0.090 4.239 4.320 0.014 0.000 0.207 82 K C 2.402 178.877 176.600 -0.209 0.000 1.048 82 K CA 1.014 57.192 56.287 -0.182 0.000 0.930 82 K CB -0.078 32.379 32.500 -0.071 0.000 0.716 82 K HN 0.405 nan 8.250 nan 0.000 0.444 83 A N 1.583 124.278 122.820 -0.208 0.000 1.897 83 A HA -0.153 4.175 4.320 0.014 0.000 0.215 83 A C 1.725 179.174 177.584 -0.226 0.000 1.181 83 A CA 1.423 53.341 52.037 -0.198 0.000 0.620 83 A CB -0.663 18.221 19.000 -0.194 0.000 0.821 83 A HN 0.330 nan 8.150 nan 0.000 0.443 84 N N 0.125 118.643 118.700 -0.304 0.000 2.069 84 N HA -0.209 4.540 4.740 0.014 0.000 0.196 84 N C 1.546 176.917 175.510 -0.232 0.000 1.024 84 N CA 1.648 54.526 53.050 -0.288 0.000 0.869 84 N CB -0.424 37.833 38.487 -0.383 0.000 1.035 84 N HN 0.448 nan 8.380 nan 0.000 0.434 85 L N 1.031 122.070 121.223 -0.306 0.000 2.187 85 L HA -0.170 4.179 4.340 0.014 0.000 0.213 85 L C 1.917 178.687 176.870 -0.167 0.000 1.100 85 L CA 1.123 55.809 54.840 -0.256 0.000 0.765 85 L CB -0.339 41.543 42.059 -0.296 0.000 0.904 85 L HN 0.217 nan 8.230 nan 0.000 0.437 86 K N -0.186 120.127 120.400 -0.144 0.000 2.365 86 K HA -0.040 4.288 4.320 0.014 0.000 0.199 86 K C 1.431 178.000 176.600 -0.052 0.000 1.045 86 K CA 1.259 57.490 56.287 -0.093 0.000 0.962 86 K CB 0.051 32.500 32.500 -0.085 0.000 0.759 86 K HN 0.342 nan 8.250 nan 0.000 0.469 87 S N -1.283 114.388 115.700 -0.048 0.000 2.843 87 S HA 0.312 4.790 4.470 0.014 0.000 0.249 87 S C 0.916 175.570 174.600 0.090 0.000 1.047 87 S CA -0.073 58.139 58.200 0.021 0.000 1.042 87 S CB 0.855 64.061 63.200 0.010 0.000 0.936 87 S HN 0.352 nan 8.310 nan 0.000 0.531 88 G N 0.565 109.345 108.800 -0.034 0.000 2.184 88 G HA2 -0.304 3.664 3.960 0.014 0.000 0.264 88 G HA3 -0.304 3.664 3.960 0.014 0.000 0.264 88 G C 0.356 175.079 174.900 -0.295 0.000 0.975 88 G CA -0.049 44.898 45.100 -0.256 0.000 0.642 88 G HN 1.067 nan 8.290 nan 0.000 0.536 89 C N 2.518 121.798 119.300 -0.033 0.000 2.373 89 C HA 0.702 5.170 4.460 0.014 0.000 0.354 89 C C 2.018 177.000 174.990 -0.014 0.000 1.249 89 C CA 0.945 59.988 59.018 0.042 0.000 1.784 89 C CB -0.209 27.573 27.740 0.071 0.000 2.408 89 C HN 0.785 nan 8.230 nan 0.000 0.542 90 T N 1.639 116.217 114.554 0.040 0.000 3.001 90 T HA 0.278 4.637 4.350 0.014 0.000 0.251 90 T C 0.476 175.336 174.700 0.266 0.000 1.040 90 T CA 0.013 62.174 62.100 0.103 0.000 0.985 90 T CB 0.012 68.906 68.868 0.044 0.000 1.011 90 T HN 0.606 nan 8.240 nan 0.000 0.509 91 S N 0.788 116.642 115.700 0.256 0.000 2.595 91 S HA 0.848 5.326 4.470 0.014 0.000 0.281 91 S C -1.295 173.525 174.600 0.367 0.000 1.117 91 S CA -1.020 57.339 58.200 0.265 0.000 0.873 91 S CB 1.890 65.155 63.200 0.107 0.000 1.108 91 S HN 0.607 nan 8.310 nan 0.000 0.477 92 F N -1.268 118.689 119.950 0.011 0.000 2.773 92 F HA 0.643 5.179 4.527 0.014 0.000 0.314 92 F C -2.355 173.406 175.800 -0.064 0.000 1.160 92 F CA -1.499 56.485 58.000 -0.026 0.000 0.920 92 F CB 0.861 39.834 39.000 -0.045 0.000 1.323 92 F HN 0.357 nan 8.300 nan 0.000 0.457 93 L N 2.505 123.739 121.223 0.019 0.000 2.277 93 L HA 0.467 4.816 4.340 0.014 0.000 0.284 93 L C -2.585 174.287 176.870 0.003 0.000 1.028 93 L CA -1.923 52.862 54.840 -0.091 0.000 0.835 93 L CB 1.340 43.391 42.059 -0.013 0.000 1.215 93 L HN 0.264 nan 8.230 nan 0.000 0.425 94 P HA 0.015 nan 4.420 nan 0.000 0.262 94 P C -0.530 176.623 177.300 -0.245 0.000 1.199 94 P CA 0.332 63.235 63.100 -0.328 0.000 0.763 94 P CB 0.494 31.728 31.700 -0.777 0.000 0.790 95 T N 4.820 119.299 114.554 -0.126 0.000 2.772 95 T HA 0.401 4.759 4.350 0.014 0.000 0.288 95 T C -0.234 174.549 174.700 0.138 0.000 0.994 95 T CA -0.385 61.688 62.100 -0.046 0.000 0.951 95 T CB 0.382 69.183 68.868 -0.112 0.000 0.933 95 T HN 0.148 nan 8.240 nan 0.000 0.447 96 L N 6.442 127.770 121.223 0.175 0.000 2.264 96 L HA 0.624 4.973 4.340 0.014 0.000 0.289 96 L C -0.066 176.808 176.870 0.006 0.000 1.044 96 L CA -0.639 54.303 54.840 0.170 0.000 0.807 96 L CB 0.181 42.328 42.059 0.146 0.000 1.192 96 L HN 0.668 nan 8.230 nan 0.000 0.425 97 I N 1.182 121.749 120.570 -0.005 0.000 3.021 97 I HA 0.423 4.601 4.170 0.014 0.000 0.303 97 I C 0.696 176.786 176.117 -0.046 0.000 1.044 97 I CA -0.473 60.808 61.300 -0.032 0.000 1.266 97 I CB 0.789 38.693 38.000 -0.161 0.000 1.447 97 I HN 0.773 nan 8.210 nan 0.000 0.593 98 T N 1.767 116.345 114.554 0.040 0.000 2.905 98 T HA 0.270 4.628 4.350 0.014 0.000 0.299 98 T C 0.032 174.644 174.700 -0.148 0.000 1.024 98 T CA 0.158 62.255 62.100 -0.006 0.000 1.151 98 T CB 0.261 69.203 68.868 0.122 0.000 0.987 98 T HN 0.847 nan 8.240 nan 0.000 0.535 99 S N 1.786 117.328 115.700 -0.264 0.000 3.070 99 S HA 0.682 5.160 4.470 0.014 0.000 0.320 99 S C -0.479 173.796 174.600 -0.543 0.000 1.215 99 S CA -0.264 57.578 58.200 -0.595 0.000 0.956 99 S CB 0.782 63.706 63.200 -0.461 0.000 1.337 99 S HN 1.276 nan 8.310 nan 0.000 0.639 100 S N 0.982 116.328 115.700 -0.589 0.000 2.617 100 S HA 0.354 4.832 4.470 0.014 0.000 0.269 100 S C 0.211 174.762 174.600 -0.082 0.000 1.292 100 S CA -0.198 57.895 58.200 -0.178 0.000 1.010 100 S CB 0.461 63.605 63.200 -0.092 0.000 0.944 100 S HN 0.605 nan 8.310 nan 0.000 0.536 101 D N 1.075 121.483 120.400 0.013 0.000 2.133 101 D HA -0.193 4.455 4.640 0.014 0.000 0.192 101 D C 1.728 178.019 176.300 -0.015 0.000 1.001 101 D CA 2.014 56.021 54.000 0.012 0.000 0.844 101 D CB -0.336 40.491 40.800 0.046 0.000 0.944 101 D HN 0.891 nan 8.370 nan 0.000 0.447 102 E N 0.209 120.400 120.200 -0.015 0.000 2.058 102 E HA -0.245 4.114 4.350 0.014 0.000 0.194 102 E C 1.636 178.202 176.600 -0.057 0.000 0.997 102 E CA 1.202 57.587 56.400 -0.025 0.000 0.801 102 E CB 0.033 29.723 29.700 -0.016 0.000 0.746 102 E HN 0.111 nan 8.360 nan 0.000 0.450 103 N N 0.050 118.689 118.700 -0.101 0.000 2.223 103 N HA -0.137 4.612 4.740 0.014 0.000 0.185 103 N C 1.781 177.220 175.510 -0.118 0.000 1.016 103 N CA 1.342 54.308 53.050 -0.140 0.000 0.863 103 N CB -0.200 38.160 38.487 -0.212 0.000 0.983 103 N HN 0.308 nan 8.380 nan 0.000 0.429 104 M N 0.030 119.578 119.600 -0.088 0.000 2.132 104 M HA -0.057 4.432 4.480 0.014 0.000 0.263 104 M C 2.066 178.355 176.300 -0.017 0.000 1.065 104 M CA 1.227 56.498 55.300 -0.048 0.000 1.122 104 M CB -0.093 32.486 32.600 -0.035 0.000 1.365 104 M HN 0.035 nan 8.290 nan 0.000 0.411 105 R N 0.119 120.609 120.500 -0.017 0.000 2.081 105 R HA -0.157 4.191 4.340 0.014 0.000 0.235 105 R C 2.229 178.527 176.300 -0.003 0.000 1.131 105 R CA 1.527 57.626 56.100 -0.002 0.000 0.960 105 R CB -0.311 29.988 30.300 -0.001 0.000 0.856 105 R HN 0.545 nan 8.270 nan 0.000 0.436 106 Q N -0.281 119.503 119.800 -0.026 0.000 2.124 106 Q HA -0.121 4.228 4.340 0.014 0.000 0.202 106 Q C 2.156 178.152 176.000 -0.006 0.000 0.977 106 Q CA 1.500 57.286 55.803 -0.029 0.000 0.850 106 Q CB -0.123 28.573 28.738 -0.070 0.000 0.901 106 Q HN 0.344 nan 8.270 nan 0.000 0.429 107 A N 1.109 123.921 122.820 -0.014 0.000 1.873 107 A HA -0.160 4.169 4.320 0.014 0.000 0.215 107 A C 2.077 179.746 177.584 0.141 0.000 1.186 107 A CA 1.041 53.132 52.037 0.090 0.000 0.616 107 A CB -0.618 18.433 19.000 0.086 0.000 0.823 107 A HN 0.274 nan 8.150 nan 0.000 0.442 108 I N -0.088 120.528 120.570 0.077 0.000 2.163 108 I HA -0.336 3.842 4.170 0.014 0.000 0.243 108 I C 2.975 179.130 176.117 0.064 0.000 1.085 108 I CA 1.286 62.624 61.300 0.063 0.000 1.347 108 I CB -0.311 37.714 38.000 0.041 0.000 1.044 108 I HN 0.364 nan 8.210 nan 0.000 0.408 109 A N 0.460 123.313 122.820 0.055 0.000 1.933 109 A HA -0.142 4.187 4.320 0.014 0.000 0.218 109 A C 2.509 180.141 177.584 0.080 0.000 1.175 109 A CA 1.818 53.887 52.037 0.053 0.000 0.628 109 A CB -0.820 18.202 19.000 0.036 0.000 0.814 109 A HN 0.449 nan 8.150 nan 0.000 0.444 110 A N -0.221 122.666 122.820 0.113 0.000 1.930 110 A HA 0.218 4.547 4.320 0.014 0.000 0.217 110 A C 2.480 180.161 177.584 0.161 0.000 1.175 110 A CA 1.896 54.028 52.037 0.158 0.000 0.627 110 A CB -0.916 18.224 19.000 0.233 0.000 0.815 110 A HN 0.992 nan 8.150 nan 0.000 0.443 111 A N -0.214 122.684 122.820 0.132 0.000 1.898 111 A HA -0.135 4.194 4.320 0.014 0.000 0.216 111 A C 2.219 179.858 177.584 0.092 0.000 1.181 111 A CA 1.709 53.791 52.037 0.075 0.000 0.620 111 A CB -0.493 18.518 19.000 0.019 0.000 0.819 111 A HN 0.556 nan 8.150 nan 0.000 0.442 112 R N -0.159 120.384 120.500 0.072 0.000 2.080 112 R HA -0.212 4.137 4.340 0.014 0.000 0.236 112 R C 2.266 178.600 176.300 0.057 0.000 1.137 112 R CA 1.997 58.128 56.100 0.051 0.000 0.943 112 R CB -0.390 29.931 30.300 0.036 0.000 0.846 112 R HN 0.704 nan 8.270 nan 0.000 0.431 113 E N -0.803 119.440 120.200 0.072 0.000 2.070 113 E HA -0.286 4.072 4.350 0.014 0.000 0.197 113 E C 1.846 178.492 176.600 0.077 0.000 1.004 113 E CA 1.691 58.127 56.400 0.062 0.000 0.805 113 E CB -0.308 29.437 29.700 0.074 0.000 0.744 113 E HN 0.490 nan 8.360 nan 0.000 0.451 114 Y N 1.193 121.509 120.300 0.027 0.000 2.097 114 Y HA -0.246 4.313 4.550 0.014 0.000 0.282 114 Y C 2.367 178.290 175.900 0.038 0.000 1.152 114 Y CA 2.306 60.440 58.100 0.057 0.000 1.136 114 Y CB -0.117 38.373 38.460 0.049 0.000 0.975 114 Y HN 0.098 nan 8.280 nan 0.000 0.498 115 Q N -0.499 119.393 119.800 0.153 0.000 2.224 115 Q HA -0.136 4.212 4.340 0.014 0.000 0.203 115 Q C 2.387 178.366 176.000 -0.036 0.000 0.970 115 Q CA 1.045 56.879 55.803 0.052 0.000 0.865 115 Q CB -0.256 28.511 28.738 0.049 0.000 0.922 115 Q HN 0.620 nan 8.270 nan 0.000 0.445 116 A N 1.116 123.910 122.820 -0.044 0.000 1.933 116 A HA -0.223 4.105 4.320 0.014 0.000 0.218 116 A C 1.949 179.440 177.584 -0.155 0.000 1.175 116 A CA 1.630 53.621 52.037 -0.077 0.000 0.628 116 A CB -0.256 18.711 19.000 -0.055 0.000 0.814 116 A HN 0.212 nan 8.150 nan 0.000 0.444 117 K N -2.396 117.854 120.400 -0.250 0.000 2.099 117 K HA 0.044 4.373 4.320 0.014 0.000 0.203 117 K C -0.617 175.618 176.600 -0.609 0.000 1.047 117 K CA 0.464 56.470 56.287 -0.469 0.000 0.963 117 K CB 0.005 32.144 32.500 -0.602 0.000 0.759 117 K HN 0.418 nan 8.250 nan 0.000 0.451 118 Y N 0.918 121.009 120.300 -0.349 0.000 2.446 118 Y HA 0.430 4.989 4.550 0.015 0.000 0.345 118 Y C -2.413 173.362 175.900 -0.210 0.000 0.984 118 Y CA -2.865 55.044 58.100 -0.318 0.000 1.058 118 Y CB 1.891 40.039 38.460 -0.521 0.000 1.220 118 Y HN 0.102 nan 8.280 nan 0.000 0.455 119 P HA 0.337 nan 4.420 nan 0.000 0.292 119 P C -1.151 176.154 177.300 0.010 0.000 1.308 119 P CA -1.093 62.012 63.100 0.008 0.000 0.933 119 P CB 1.644 33.344 31.700 0.000 0.000 1.217 120 N N -0.826 117.873 118.700 -0.002 0.000 2.710 120 N HA -0.232 4.517 4.740 0.014 0.000 0.249 120 N C 0.558 176.072 175.510 0.006 0.000 1.059 120 N CA 0.922 53.972 53.050 0.001 0.000 0.720 120 N CB -1.529 36.969 38.487 0.019 0.000 0.983 120 N HN 0.552 nan 8.380 nan 0.000 0.544 121 Q N -0.902 118.880 119.800 -0.031 0.000 2.612 121 Q HA 0.206 4.554 4.340 0.014 0.000 0.193 121 Q C 0.396 176.261 176.000 -0.225 0.000 0.828 121 Q CA 0.026 55.801 55.803 -0.047 0.000 0.851 121 Q CB 0.196 28.767 28.738 -0.277 0.000 1.178 121 Q HN 0.240 nan 8.270 nan 0.000 0.634 122 S N 1.121 116.630 115.700 -0.320 0.000 2.505 122 S HA 0.218 4.696 4.470 0.014 0.000 0.276 122 S C 0.491 174.921 174.600 -0.284 0.000 1.274 122 S CA -0.310 57.514 58.200 -0.626 0.000 1.053 122 S CB 0.185 63.025 63.200 -0.599 0.000 0.919 122 S HN 0.307 nan 8.310 nan 0.000 0.490 123 L N 4.843 125.894 121.223 -0.286 0.000 2.700 123 L HA 0.465 4.814 4.340 0.014 0.000 0.234 123 L C 1.028 177.815 176.870 -0.139 0.000 1.156 123 L CA -0.085 54.663 54.840 -0.152 0.000 0.946 123 L CB -0.542 41.449 42.059 -0.113 0.000 1.216 123 L HN 0.908 nan 8.230 nan 0.000 0.493 124 G N 0.497 109.191 108.800 -0.177 0.000 2.348 124 G HA2 0.047 4.016 3.960 0.014 0.000 0.606 124 G HA3 0.047 4.016 3.960 0.014 0.000 0.606 124 G C -1.613 173.205 174.900 -0.136 0.000 1.466 124 G CA -1.053 43.972 45.100 -0.125 0.000 0.950 124 G HN -0.138 nan 8.290 nan 0.000 0.657 125 L N 1.842 123.018 121.223 -0.078 0.000 2.453 125 L HA 0.523 4.871 4.340 0.014 0.000 0.272 125 L C 0.772 177.667 176.870 0.043 0.000 1.182 125 L CA -0.059 54.761 54.840 -0.033 0.000 0.858 125 L CB 0.444 42.518 42.059 0.025 0.000 1.120 125 L HN 0.726 nan 8.230 nan 0.000 0.474 126 H N 5.431 124.465 119.070 -0.059 0.000 2.551 126 H HA 0.341 4.905 4.556 0.014 0.000 0.321 126 H C -1.161 174.177 175.328 0.016 0.000 1.028 126 H CA -1.271 54.754 56.048 -0.038 0.000 1.215 126 H CB 1.039 30.762 29.762 -0.064 0.000 1.414 126 H HN 0.442 nan 8.280 nan 0.000 0.480 127 L N 5.678 127.035 121.223 0.222 0.000 2.334 127 L HA 0.109 4.457 4.340 0.014 0.000 0.286 127 L C 0.537 177.441 176.870 0.057 0.000 1.108 127 L CA 0.323 55.212 54.840 0.081 0.000 0.875 127 L CB 0.450 42.560 42.059 0.085 0.000 1.246 127 L HN 0.721 nan 8.230 nan 0.000 0.439 128 E N 3.296 123.403 120.200 -0.154 0.000 1.936 128 E HA 0.478 4.836 4.350 0.014 0.000 0.267 128 E C 0.340 176.976 176.600 0.061 0.000 1.076 128 E CA 0.117 56.499 56.400 -0.029 0.000 0.870 128 E CB 0.278 29.922 29.700 -0.092 0.000 1.093 128 E HN 0.766 nan 8.360 nan 0.000 0.411 129 G N 4.857 113.667 108.800 0.017 0.000 2.661 129 G HA2 -0.169 3.799 3.960 0.014 0.000 0.685 129 G HA3 -0.169 3.799 3.960 0.014 0.000 0.685 129 G C -2.462 172.288 174.900 -0.251 0.000 1.298 129 G CA -0.393 44.656 45.100 -0.084 0.000 0.855 129 G HN 0.448 nan 8.290 nan 0.000 0.560 130 P HA 0.197 nan 4.420 nan 0.000 0.261 130 P C -0.047 177.101 177.300 -0.253 0.000 1.268 130 P CA 0.411 63.288 63.100 -0.373 0.000 0.833 130 P CB 0.115 31.592 31.700 -0.372 0.000 1.231 131 Y N 0.793 121.124 120.300 0.052 0.000 2.903 131 Y HA 0.268 4.827 4.550 0.014 0.000 0.387 131 Y C 1.304 177.232 175.900 0.046 0.000 1.189 131 Y CA -0.530 57.602 58.100 0.053 0.000 1.856 131 Y CB -0.981 37.514 38.460 0.058 0.000 1.917 131 Y HN -0.152 nan 8.280 nan 0.000 0.448 132 L N 0.211 121.505 121.223 0.119 0.000 2.751 132 L HA 0.449 4.798 4.340 0.014 0.000 0.241 132 L C 0.333 177.254 176.870 0.086 0.000 1.146 132 L CA -1.157 53.728 54.840 0.075 0.000 0.879 132 L CB 0.662 42.692 42.059 -0.047 0.000 1.687 132 L HN 0.148 nan 8.230 nan 0.000 0.527 133 N N -0.430 118.317 118.700 0.078 0.000 2.407 133 N HA 0.119 4.867 4.740 0.014 0.000 0.277 133 N C 0.323 175.873 175.510 0.066 0.000 0.995 133 N CA -0.197 52.895 53.050 0.071 0.000 0.903 133 N CB 2.155 40.683 38.487 0.068 0.000 1.218 133 N HN 0.401 nan 8.380 nan 0.000 0.487 134 V N 4.855 124.803 119.914 0.057 0.000 2.439 134 V HA -0.215 3.914 4.120 0.014 0.000 0.253 134 V C 2.086 178.216 176.094 0.060 0.000 1.074 134 V CA 1.782 64.115 62.300 0.054 0.000 1.076 134 V CB -0.306 31.544 31.823 0.043 0.000 0.664 134 V HN 0.718 nan 8.190 nan 0.000 0.461 135 M N -1.447 118.187 119.600 0.058 0.000 2.549 135 M HA -0.073 4.416 4.480 0.014 0.000 0.260 135 M C 1.182 177.526 176.300 0.072 0.000 1.076 135 M CA 1.292 56.626 55.300 0.056 0.000 1.090 135 M CB -0.055 32.572 32.600 0.046 0.000 1.418 135 M HN 0.119 nan 8.290 nan 0.000 0.486 136 K N -0.316 120.141 120.400 0.095 0.000 2.860 136 K HA 0.092 4.421 4.320 0.014 0.000 0.204 136 K C 0.983 177.709 176.600 0.209 0.000 1.127 136 K CA -0.063 56.303 56.287 0.132 0.000 1.050 136 K CB 0.366 32.936 32.500 0.117 0.000 0.745 136 K HN 0.129 nan 8.250 nan 0.000 0.459 137 K N -0.380 120.112 120.400 0.153 0.000 2.209 137 K HA -0.036 4.293 4.320 0.014 0.000 0.204 137 K C 1.300 178.034 176.600 0.223 0.000 1.048 137 K CA 1.262 57.629 56.287 0.133 0.000 0.940 137 K CB -0.306 32.256 32.500 0.103 0.000 0.729 137 K HN 0.164 nan 8.250 nan 0.000 0.451 138 G N 2.494 111.444 108.800 0.249 0.000 2.685 138 G HA2 -0.418 3.551 3.960 0.014 0.000 0.329 138 G HA3 -0.418 3.551 3.960 0.014 0.000 0.329 138 G C 0.918 175.947 174.900 0.215 0.000 1.271 138 G CA 1.224 46.481 45.100 0.261 0.000 1.003 138 G HN 0.648 nan 8.290 nan 0.000 0.549 139 I N -1.044 119.675 120.570 0.249 0.000 3.578 139 I HA 0.319 4.498 4.170 0.014 0.000 0.295 139 I C 1.105 177.259 176.117 0.062 0.000 1.280 139 I CA 0.012 61.391 61.300 0.132 0.000 1.347 139 I CB -0.346 37.741 38.000 0.145 0.000 1.051 139 I HN 0.368 nan 8.210 nan 0.000 0.460 140 H N 2.031 121.110 119.070 0.015 0.000 2.815 140 H HA 0.117 4.682 4.556 0.014 0.000 0.350 140 H C 0.295 175.626 175.328 0.005 0.000 1.080 140 H CA 0.004 56.041 56.048 -0.019 0.000 1.433 140 H CB 1.036 30.746 29.762 -0.086 0.000 1.432 140 H HN 0.218 nan 8.280 nan 0.000 0.592 141 S N 1.768 117.543 115.700 0.125 0.000 2.510 141 S HA 0.026 4.505 4.470 0.014 0.000 0.279 141 S C 1.441 176.114 174.600 0.121 0.000 1.284 141 S CA -0.807 57.467 58.200 0.124 0.000 1.059 141 S CB 0.363 63.703 63.200 0.234 0.000 0.901 141 S HN 0.437 nan 8.310 nan 0.000 0.491 142 V N 4.843 124.791 119.914 0.057 0.000 2.490 142 V HA -0.120 4.009 4.120 0.014 0.000 0.250 142 V C 1.846 177.926 176.094 -0.023 0.000 1.061 142 V CA 1.993 64.309 62.300 0.026 0.000 1.064 142 V CB -0.726 31.101 31.823 0.007 0.000 0.670 142 V HN 0.773 nan 8.190 nan 0.000 0.461 143 D N -0.795 119.550 120.400 -0.091 0.000 2.264 143 D HA -0.071 4.578 4.640 0.014 0.000 0.208 143 D C 1.629 177.664 176.300 -0.441 0.000 0.966 143 D CA 1.129 54.954 54.000 -0.291 0.000 0.864 143 D CB -0.040 40.498 40.800 -0.437 0.000 0.933 143 D HN 0.506 nan 8.370 nan 0.000 0.499 144 F N -0.255 119.689 119.950 -0.009 0.000 2.694 144 F HA 0.322 4.857 4.527 0.014 0.000 0.292 144 F C 0.765 176.559 175.800 -0.010 0.000 1.121 144 F CA -0.433 57.558 58.000 -0.014 0.000 1.352 144 F CB 0.191 39.172 39.000 -0.031 0.000 1.107 144 F HN -0.228 nan 8.300 nan 0.000 0.597 145 I N 3.587 124.248 120.570 0.152 0.000 2.664 145 I HA 0.022 4.201 4.170 0.014 0.000 0.284 145 I C 0.240 176.414 176.117 0.095 0.000 1.154 145 I CA 0.682 62.040 61.300 0.096 0.000 1.402 145 I CB -0.095 37.948 38.000 0.072 0.000 1.395 145 I HN 0.166 nan 8.210 nan 0.000 0.545 146 R N 6.801 127.382 120.500 0.135 0.000 2.710 146 R HA 0.610 4.958 4.340 0.014 0.000 0.270 146 R C -3.101 173.358 176.300 0.265 0.000 1.021 146 R CA -1.969 54.229 56.100 0.164 0.000 0.889 146 R CB 0.919 31.317 30.300 0.164 0.000 1.243 146 R HN 0.087 nan 8.270 nan 0.000 0.464 147 P HA -0.045 nan 4.420 nan 0.000 0.269 147 P C -0.299 177.088 177.300 0.146 0.000 1.217 147 P CA -0.070 63.126 63.100 0.160 0.000 0.783 147 P CB 0.505 32.256 31.700 0.085 0.000 0.898 148 S N 0.508 116.108 115.700 -0.166 0.000 2.564 148 S HA 0.269 4.748 4.470 0.014 0.000 0.278 148 S C -0.023 174.454 174.600 -0.204 0.000 1.333 148 S CA -0.657 57.084 58.200 -0.765 0.000 1.048 148 S CB 0.308 62.978 63.200 -0.884 0.000 0.900 148 S HN 0.587 nan 8.310 nan 0.000 0.505 149 D N 0.733 120.970 120.400 -0.272 0.000 2.646 149 D HA 0.224 4.872 4.640 0.014 0.000 0.245 149 D C -0.397 175.822 176.300 -0.135 0.000 1.099 149 D CA -0.647 53.322 54.000 -0.052 0.000 0.849 149 D CB 1.269 42.083 40.800 0.025 0.000 1.448 149 D HN 0.316 nan 8.370 nan 0.000 0.489 150 D N 1.497 121.915 120.400 0.029 0.000 2.170 150 D HA -0.202 4.447 4.640 0.014 0.000 0.193 150 D C 1.787 178.068 176.300 -0.032 0.000 1.004 150 D CA 2.095 56.107 54.000 0.021 0.000 0.860 150 D CB -0.283 40.568 40.800 0.084 0.000 0.931 150 D HN 0.578 nan 8.370 nan 0.000 0.448 151 T N 0.098 114.647 114.554 -0.009 0.000 2.770 151 T HA -0.128 4.230 4.350 0.014 0.000 0.263 151 T C 1.930 176.629 174.700 -0.001 0.000 1.039 151 T CA 1.010 63.112 62.100 0.003 0.000 1.142 151 T CB -0.190 68.690 68.868 0.020 0.000 0.868 151 T HN 0.007 nan 8.240 nan 0.000 0.435 152 M N 0.800 120.405 119.600 0.010 0.000 2.319 152 M HA 0.141 4.629 4.480 0.014 0.000 0.265 152 M C 1.706 178.010 176.300 0.007 0.000 1.068 152 M CA 0.845 56.173 55.300 0.047 0.000 1.118 152 M CB -0.584 32.104 32.600 0.146 0.000 1.395 152 M HN 0.075 nan 8.290 nan 0.000 0.435 153 I N 0.130 120.634 120.570 -0.110 0.000 2.252 153 I HA -0.250 3.929 4.170 0.014 0.000 0.245 153 I C 1.641 177.712 176.117 -0.078 0.000 1.102 153 I CA 1.334 62.530 61.300 -0.174 0.000 1.385 153 I CB -1.526 36.182 38.000 -0.487 0.000 1.064 153 I HN 0.243 nan 8.210 nan 0.000 0.414 154 D N 0.151 120.518 120.400 -0.055 0.000 2.144 154 D HA -0.148 4.500 4.640 0.014 0.000 0.200 154 D C 2.274 178.573 176.300 -0.002 0.000 0.978 154 D CA 1.845 55.835 54.000 -0.017 0.000 0.833 154 D CB -0.214 40.583 40.800 -0.004 0.000 0.961 154 D HN 0.373 nan 8.370 nan 0.000 0.470 155 T N -0.485 114.072 114.554 0.004 0.000 2.770 155 T HA -0.074 4.284 4.350 0.014 0.000 0.263 155 T C 2.291 177.002 174.700 0.018 0.000 1.039 155 T CA 0.544 62.652 62.100 0.014 0.000 1.142 155 T CB -0.467 68.412 68.868 0.020 0.000 0.868 155 T HN 0.053 nan 8.240 nan 0.000 0.435 156 I N 1.296 121.880 120.570 0.025 0.000 2.145 156 I HA -0.263 3.915 4.170 0.014 0.000 0.244 156 I C 3.030 179.160 176.117 0.022 0.000 1.075 156 I CA 1.600 62.920 61.300 0.033 0.000 1.332 156 I CB -0.578 37.454 38.000 0.053 0.000 1.033 156 I HN 0.427 nan 8.210 nan 0.000 0.410 157 C N 0.431 119.738 119.300 0.012 0.000 2.432 157 C HA -0.142 4.327 4.460 0.014 0.000 0.277 157 C C 3.106 178.102 174.990 0.011 0.000 1.249 157 C CA 0.734 59.759 59.018 0.011 0.000 1.725 157 C CB -1.427 26.318 27.740 0.007 0.000 2.028 157 C HN 0.624 nan 8.230 nan 0.000 0.477 158 A N 0.894 123.720 122.820 0.010 0.000 2.139 158 A HA -0.152 4.177 4.320 0.014 0.000 0.221 158 A C 1.245 178.836 177.584 0.011 0.000 1.159 158 A CA 1.434 53.477 52.037 0.010 0.000 0.662 158 A CB -0.554 18.452 19.000 0.010 0.000 0.796 158 A HN 0.836 nan 8.150 nan 0.000 0.463 159 N N -0.158 118.549 118.700 0.013 0.000 2.535 159 N HA 0.055 4.803 4.740 0.014 0.000 0.294 159 N C 0.836 176.353 175.510 0.011 0.000 1.408 159 N CA 0.650 53.709 53.050 0.013 0.000 0.927 159 N CB 0.714 39.212 38.487 0.018 0.000 1.276 159 N HN 0.533 nan 8.380 nan 0.000 0.505 160 S N 0.494 116.199 115.700 0.008 0.000 2.423 160 S HA -0.159 4.319 4.470 0.014 0.000 0.231 160 S C 1.307 175.906 174.600 -0.002 0.000 1.014 160 S CA 1.032 59.235 58.200 0.004 0.000 0.965 160 S CB -0.376 62.826 63.200 0.004 0.000 0.785 160 S HN 0.354 nan 8.310 nan 0.000 0.495 161 D N 1.019 121.419 120.400 -0.001 0.000 2.354 161 D HA -0.049 4.600 4.640 0.014 0.000 0.216 161 D C 1.265 177.561 176.300 -0.008 0.000 0.970 161 D CA 0.787 54.784 54.000 -0.005 0.000 0.905 161 D CB -0.092 40.706 40.800 -0.002 0.000 0.903 161 D HN 0.429 nan 8.370 nan 0.000 0.508 162 V N -0.599 119.313 119.914 -0.005 0.000 3.392 162 V HA 0.284 4.412 4.120 0.014 0.000 0.285 162 V C -0.527 175.561 176.094 -0.011 0.000 1.582 162 V CA -0.373 61.923 62.300 -0.006 0.000 1.034 162 V CB 0.321 32.149 31.823 0.008 0.000 0.846 162 V HN 0.103 nan 8.190 nan 0.000 0.431 163 I N 0.974 121.540 120.570 -0.006 0.000 2.355 163 I HA 0.508 4.686 4.170 0.014 0.000 0.288 163 I C 1.127 177.230 176.117 -0.023 0.000 0.999 163 I CA 0.186 61.484 61.300 -0.003 0.000 1.163 163 I CB 1.696 39.706 38.000 0.017 0.000 1.316 163 I HN 0.106 nan 8.210 nan 0.000 0.454 164 A N 5.988 128.781 122.820 -0.045 0.000 1.984 164 A HA 0.185 4.513 4.320 0.014 0.000 0.214 164 A C 0.901 178.423 177.584 -0.104 0.000 1.173 164 A CA 0.951 52.941 52.037 -0.080 0.000 0.673 164 A CB 0.329 19.262 19.000 -0.112 0.000 0.830 164 A HN 0.664 nan 8.150 nan 0.000 0.453 165 K N -0.823 119.520 120.400 -0.095 0.000 2.546 165 K HA 0.551 4.880 4.320 0.014 0.000 0.264 165 K C -2.255 174.337 176.600 -0.014 0.000 0.937 165 K CA -0.396 55.796 56.287 -0.159 0.000 0.833 165 K CB 2.454 34.685 32.500 -0.449 0.000 1.378 165 K HN -0.046 nan 8.250 nan 0.000 0.432 166 V N 2.218 122.135 119.914 0.006 0.000 2.525 166 V HA 0.318 4.447 4.120 0.014 0.000 0.299 166 V C -0.585 175.587 176.094 0.131 0.000 1.034 166 V CA -0.732 61.645 62.300 0.128 0.000 0.863 166 V CB 1.988 33.889 31.823 0.129 0.000 0.999 166 V HN 0.801 nan 8.190 nan 0.000 0.423 167 T N 7.104 121.798 114.554 0.233 0.000 2.771 167 T HA 0.733 5.091 4.350 0.014 0.000 0.291 167 T C -0.365 174.450 174.700 0.192 0.000 0.954 167 T CA -0.177 62.053 62.100 0.217 0.000 1.045 167 T CB 0.740 69.791 68.868 0.306 0.000 0.917 167 T HN 0.545 nan 8.240 nan 0.000 0.484 168 L N 0.465 121.795 121.223 0.179 0.000 2.403 168 L HA 1.010 5.359 4.340 0.014 0.000 0.253 168 L C -0.592 176.364 176.870 0.144 0.000 1.045 168 L CA -1.660 53.292 54.840 0.186 0.000 0.845 168 L CB 1.120 43.319 42.059 0.233 0.000 1.447 168 L HN 0.521 nan 8.230 nan 0.000 0.411 169 A N 0.568 123.469 122.820 0.134 0.000 2.252 169 A HA 0.789 5.117 4.320 0.014 0.000 0.309 169 A C -1.986 175.637 177.584 0.065 0.000 1.285 169 A CA -1.248 50.843 52.037 0.091 0.000 0.900 169 A CB 0.195 19.248 19.000 0.089 0.000 1.157 169 A HN 0.721 nan 8.150 nan 0.000 0.536 170 P HA -0.048 nan 4.420 nan 0.000 0.234 170 P C 1.049 178.338 177.300 -0.018 0.000 1.175 170 P CA 0.552 63.653 63.100 0.001 0.000 0.801 170 P CB 0.330 32.005 31.700 -0.042 0.000 0.891 171 E N 1.758 121.946 120.200 -0.020 0.000 2.130 171 E HA -0.206 4.152 4.350 0.014 0.000 0.196 171 E C 0.320 176.910 176.600 -0.016 0.000 0.998 171 E CA 1.362 57.746 56.400 -0.028 0.000 0.806 171 E CB -1.409 28.278 29.700 -0.021 0.000 0.738 171 E HN 0.389 nan 8.360 nan 0.000 0.459 172 N N 0.590 119.290 118.700 0.002 0.000 2.433 172 N HA 0.168 4.917 4.740 0.014 0.000 0.270 172 N C -0.655 174.858 175.510 0.005 0.000 1.354 172 N CA -0.331 52.720 53.050 0.002 0.000 0.889 172 N CB 0.495 38.989 38.487 0.013 0.000 1.285 172 N HN 0.021 nan 8.380 nan 0.000 0.503 173 N N 0.703 119.403 118.700 -0.001 0.000 2.453 173 N HA 0.291 5.040 4.740 0.014 0.000 0.290 173 N C -0.575 174.897 175.510 -0.062 0.000 1.250 173 N CA -0.515 52.531 53.050 -0.008 0.000 0.815 173 N CB 1.434 39.942 38.487 0.034 0.000 1.381 173 N HN -0.032 nan 8.380 nan 0.000 0.510 174 K N 1.357 121.666 120.400 -0.151 0.000 2.379 174 K HA 0.129 4.458 4.320 0.014 0.000 0.284 174 K C -1.506 174.984 176.600 -0.183 0.000 1.044 174 K CA -1.194 54.925 56.287 -0.279 0.000 0.974 174 K CB 0.794 32.880 32.500 -0.690 0.000 0.962 174 K HN 0.253 nan 8.250 nan 0.000 0.474 175 P HA -0.213 nan 4.420 nan 0.000 0.215 175 P C 0.436 177.707 177.300 -0.048 0.000 1.157 175 P CA 1.338 64.400 63.100 -0.064 0.000 0.874 175 P CB 0.258 31.922 31.700 -0.061 0.000 0.790 176 E N -1.591 118.555 120.200 -0.089 0.000 2.208 176 E HA -0.242 4.117 4.350 0.014 0.000 0.202 176 E C 1.905 178.530 176.600 0.042 0.000 1.014 176 E CA 1.375 57.746 56.400 -0.047 0.000 0.819 176 E CB -1.052 28.597 29.700 -0.085 0.000 0.735 176 E HN 0.568 nan 8.360 nan 0.000 0.469 177 H N -0.671 118.376 119.070 -0.039 0.000 2.363 177 H HA 0.017 4.581 4.556 0.014 0.000 0.301 177 H C 2.042 177.355 175.328 -0.026 0.000 1.074 177 H CA 0.870 56.888 56.048 -0.049 0.000 1.354 177 H CB 0.025 29.731 29.762 -0.094 0.000 1.397 177 H HN 0.102 nan 8.280 nan 0.000 0.516 178 I N 1.024 121.665 120.570 0.118 0.000 2.163 178 I HA -0.267 3.911 4.170 0.014 0.000 0.243 178 I C 2.197 178.351 176.117 0.062 0.000 1.085 178 I CA 1.432 62.778 61.300 0.076 0.000 1.347 178 I CB -0.230 37.805 38.000 0.057 0.000 1.044 178 I HN 0.304 nan 8.210 nan 0.000 0.408 179 E N 0.865 121.096 120.200 0.051 0.000 2.033 179 E HA -0.294 4.064 4.350 0.014 0.000 0.199 179 E C 2.212 178.838 176.600 0.043 0.000 1.011 179 E CA 1.628 58.053 56.400 0.040 0.000 0.815 179 E CB -0.114 29.603 29.700 0.028 0.000 0.755 179 E HN 0.317 nan 8.360 nan 0.000 0.451 180 K N 0.358 120.789 120.400 0.052 0.000 2.044 180 K HA -0.181 4.147 4.320 0.014 0.000 0.210 180 K C 2.177 178.798 176.600 0.034 0.000 1.049 180 K CA 1.196 57.509 56.287 0.044 0.000 0.927 180 K CB -0.181 32.354 32.500 0.058 0.000 0.713 180 K HN 0.100 nan 8.250 nan 0.000 0.443 181 L N 0.125 121.371 121.223 0.037 0.000 2.046 181 L HA -0.200 4.149 4.340 0.014 0.000 0.208 181 L C 2.300 179.189 176.870 0.031 0.000 1.077 181 L CA 0.887 55.746 54.840 0.032 0.000 0.747 181 L CB -0.321 41.762 42.059 0.040 0.000 0.896 181 L HN 0.046 nan 8.230 nan 0.000 0.432 182 V N -0.248 119.688 119.914 0.037 0.000 2.358 182 V HA -0.282 3.847 4.120 0.014 0.000 0.246 182 V C 2.524 178.634 176.094 0.028 0.000 1.047 182 V CA 1.581 63.902 62.300 0.035 0.000 1.035 182 V CB -0.420 31.430 31.823 0.045 0.000 0.658 182 V HN 0.395 nan 8.190 nan 0.000 0.452 183 K N 0.058 120.474 120.400 0.027 0.000 2.160 183 K HA -0.190 4.138 4.320 0.014 0.000 0.206 183 K C 1.902 178.512 176.600 0.017 0.000 1.047 183 K CA 1.587 57.887 56.287 0.022 0.000 0.930 183 K CB -0.245 32.268 32.500 0.022 0.000 0.720 183 K HN 0.487 nan 8.250 nan 0.000 0.450 184 A N -0.098 122.732 122.820 0.017 0.000 2.235 184 A HA 0.146 4.475 4.320 0.014 0.000 0.208 184 A C 1.095 178.684 177.584 0.009 0.000 1.172 184 A CA 0.899 52.944 52.037 0.013 0.000 0.786 184 A CB -0.246 18.761 19.000 0.013 0.000 0.804 184 A HN 0.477 nan 8.150 nan 0.000 0.479 185 G N -0.830 107.976 108.800 0.010 0.000 2.149 185 G HA2 -0.203 3.765 3.960 0.014 0.000 0.235 185 G HA3 -0.203 3.765 3.960 0.014 0.000 0.235 185 G C -0.046 174.852 174.900 -0.003 0.000 1.018 185 G CA 0.256 45.359 45.100 0.005 0.000 0.728 185 G HN 0.458 nan 8.290 nan 0.000 0.508 186 I N 0.323 120.894 120.570 0.002 0.000 2.392 186 I HA 0.403 4.582 4.170 0.014 0.000 0.295 186 I C 0.777 176.890 176.117 -0.007 0.000 0.985 186 I CA -1.133 60.163 61.300 -0.007 0.000 1.221 186 I CB 1.820 39.824 38.000 0.006 0.000 1.366 186 I HN -0.116 nan 8.210 nan 0.000 0.467 187 V N 7.060 126.951 119.914 -0.039 0.000 2.498 187 V HA 0.200 4.328 4.120 0.014 0.000 0.279 187 V C 0.098 176.176 176.094 -0.027 0.000 1.048 187 V CA -0.421 61.856 62.300 -0.038 0.000 0.967 187 V CB 1.612 33.370 31.823 -0.109 0.000 0.988 187 V HN 0.366 nan 8.190 nan 0.000 0.473 188 V N 4.376 124.313 119.914 0.038 0.000 2.398 188 V HA 0.474 4.602 4.120 0.014 0.000 0.286 188 V C 0.152 176.319 176.094 0.121 0.000 1.026 188 V CA -0.201 62.140 62.300 0.069 0.000 0.868 188 V CB 1.762 33.639 31.823 0.091 0.000 0.982 188 V HN 0.851 nan 8.190 nan 0.000 0.443 189 S N 4.498 120.265 115.700 0.112 0.000 2.472 189 S HA 0.639 5.118 4.470 0.014 0.000 0.303 189 S C -0.554 174.160 174.600 0.189 0.000 1.099 189 S CA -0.578 57.742 58.200 0.200 0.000 1.077 189 S CB 1.165 64.459 63.200 0.157 0.000 1.031 189 S HN 0.684 nan 8.310 nan 0.000 0.487 190 I N 4.356 125.054 120.570 0.214 0.000 2.529 190 I HA 0.642 4.821 4.170 0.014 0.000 0.284 190 I C 0.391 176.585 176.117 0.129 0.000 1.082 190 I CA 0.614 62.010 61.300 0.160 0.000 1.406 190 I CB 0.401 38.499 38.000 0.162 0.000 1.405 190 I HN 0.760 nan 8.210 nan 0.000 0.548 191 G N 4.477 113.341 108.800 0.106 0.000 2.601 191 G HA2 0.230 4.198 3.960 0.014 0.000 0.291 191 G HA3 0.230 4.198 3.960 0.014 0.000 0.291 191 G C -0.889 174.079 174.900 0.113 0.000 1.456 191 G CA -0.706 44.436 45.100 0.070 0.000 0.804 191 G HN 0.744 nan 8.290 nan 0.000 0.499 192 H N -1.080 118.046 119.070 0.093 0.000 2.527 192 H HA -0.164 4.400 4.556 0.014 0.000 0.321 192 H C 0.529 175.881 175.328 0.039 0.000 1.092 192 H CA 1.778 57.860 56.048 0.057 0.000 1.118 192 H CB -1.078 28.648 29.762 -0.060 0.000 1.536 192 H HN 0.703 nan 8.280 nan 0.000 0.407 193 T N -0.766 113.841 114.554 0.088 0.000 2.908 193 T HA 0.372 4.731 4.350 0.014 0.000 0.290 193 T C 0.797 175.526 174.700 0.049 0.000 1.034 193 T CA -0.757 61.383 62.100 0.067 0.000 1.010 193 T CB 1.791 70.686 68.868 0.044 0.000 1.068 193 T HN 0.332 nan 8.240 nan 0.000 0.481 194 N N 1.639 120.364 118.700 0.041 0.000 2.328 194 N HA 0.441 5.189 4.740 0.014 0.000 0.247 194 N C 0.023 175.544 175.510 0.017 0.000 1.165 194 N CA -0.310 52.759 53.050 0.032 0.000 0.873 194 N CB 0.242 38.751 38.487 0.036 0.000 1.125 194 N HN 0.805 nan 8.380 nan 0.000 0.513 195 A N 0.164 122.986 122.820 0.003 0.000 2.498 195 A HA 0.313 4.642 4.320 0.014 0.000 0.239 195 A C 0.910 178.489 177.584 -0.008 0.000 1.068 195 A CA -0.093 51.932 52.037 -0.020 0.000 0.766 195 A CB -0.233 18.729 19.000 -0.063 0.000 1.003 195 A HN 0.474 nan 8.150 nan 0.000 0.497 196 T N 0.055 114.606 114.554 -0.004 0.000 2.766 196 T HA 0.171 4.529 4.350 0.014 0.000 0.295 196 T C 0.940 175.664 174.700 0.040 0.000 1.024 196 T CA 0.567 62.688 62.100 0.035 0.000 1.018 196 T CB 0.130 69.024 68.868 0.044 0.000 1.002 196 T HN 0.658 nan 8.240 nan 0.000 0.532 197 Y N 1.609 121.887 120.300 -0.038 0.000 2.040 197 Y HA -0.255 4.303 4.550 0.013 0.000 0.275 197 Y C 2.790 178.653 175.900 -0.063 0.000 1.171 197 Y CA 2.564 60.642 58.100 -0.037 0.000 1.123 197 Y CB -0.992 37.463 38.460 -0.008 0.000 0.963 197 Y HN 0.729 nan 8.280 nan 0.000 0.493 198 S N 0.184 115.917 115.700 0.055 0.000 2.368 198 S HA -0.312 4.166 4.470 0.014 0.000 0.226 198 S C 1.769 176.264 174.600 -0.174 0.000 1.044 198 S CA 1.870 60.030 58.200 -0.066 0.000 1.062 198 S CB -0.480 62.739 63.200 0.031 0.000 0.931 198 S HN 0.604 nan 8.310 nan 0.000 0.440 199 E N 0.992 121.110 120.200 -0.135 0.000 2.038 199 E HA -0.130 4.228 4.350 0.014 0.000 0.195 199 E C 2.397 178.815 176.600 -0.304 0.000 1.000 199 E CA 1.126 57.426 56.400 -0.167 0.000 0.803 199 E CB -0.332 29.304 29.700 -0.106 0.000 0.750 199 E HN 0.508 nan 8.360 nan 0.000 0.448 200 A N 1.356 123.952 122.820 -0.374 0.000 1.883 200 A HA -0.244 4.084 4.320 0.014 0.000 0.217 200 A C 2.058 178.912 177.584 -1.217 0.000 1.186 200 A CA 1.579 53.209 52.037 -0.678 0.000 0.624 200 A CB -0.479 18.238 19.000 -0.472 0.000 0.822 200 A HN 0.088 nan 8.150 nan 0.000 0.444 201 R N -0.273 119.732 120.500 -0.825 0.000 2.091 201 R HA -0.139 4.209 4.340 0.014 0.000 0.238 201 R C 2.162 178.228 176.300 -0.389 0.000 1.136 201 R CA 1.684 57.442 56.100 -0.570 0.000 0.959 201 R CB -0.365 29.661 30.300 -0.456 0.000 0.856 201 R HN 0.549 nan 8.270 nan 0.000 0.437 202 K N 0.429 120.637 120.400 -0.320 0.000 2.147 202 K HA -0.105 4.223 4.320 0.014 0.000 0.205 202 K C 2.283 178.765 176.600 -0.196 0.000 1.049 202 K CA 1.711 57.882 56.287 -0.193 0.000 0.936 202 K CB -0.089 32.327 32.500 -0.140 0.000 0.722 202 K HN 0.218 nan 8.250 nan 0.000 0.446 203 S N 0.654 116.155 115.700 -0.332 0.000 2.387 203 S HA -0.103 4.376 4.470 0.014 0.000 0.226 203 S C 1.870 176.417 174.600 -0.088 0.000 1.026 203 S CA 0.640 58.700 58.200 -0.233 0.000 0.972 203 S CB -0.481 62.564 63.200 -0.258 0.000 0.814 203 S HN 0.107 nan 8.310 nan 0.000 0.477 204 F N 2.632 122.557 119.950 -0.042 0.000 2.134 204 F HA 0.082 4.618 4.527 0.015 0.000 0.299 204 F C 2.684 178.470 175.800 -0.023 0.000 1.097 204 F CA 0.483 58.465 58.000 -0.031 0.000 1.264 204 F CB -1.124 37.843 39.000 -0.055 0.000 1.001 204 F HN 0.241 nan 8.300 nan 0.000 0.479 205 E N -0.142 120.128 120.200 0.117 0.000 2.118 205 E HA -0.156 4.202 4.350 0.014 0.000 0.195 205 E C 2.252 178.878 176.600 0.043 0.000 0.992 205 E CA 1.506 57.941 56.400 0.058 0.000 0.804 205 E CB -0.448 29.259 29.700 0.011 0.000 0.741 205 E HN 0.291 nan 8.360 nan 0.000 0.458 206 S N -1.224 114.493 115.700 0.029 0.000 2.489 206 S HA 0.058 4.536 4.470 0.014 0.000 0.228 206 S C 1.314 175.944 174.600 0.050 0.000 0.995 206 S CA 0.818 59.033 58.200 0.025 0.000 0.934 206 S CB 0.542 63.744 63.200 0.004 0.000 0.771 206 S HN 0.518 nan 8.310 nan 0.000 0.522 207 G N 0.500 109.350 108.800 0.082 0.000 2.559 207 G HA2 -0.084 3.885 3.960 0.014 0.000 0.202 207 G HA3 -0.084 3.885 3.960 0.014 0.000 0.202 207 G C 0.029 175.007 174.900 0.130 0.000 0.992 207 G CA -0.755 44.401 45.100 0.093 0.000 0.764 207 G HN 0.377 nan 8.290 nan 0.000 0.525 208 I N 2.834 123.514 120.570 0.183 0.000 2.587 208 I HA 0.203 4.382 4.170 0.014 0.000 0.284 208 I C 1.650 177.910 176.117 0.239 0.000 1.134 208 I CA 1.427 62.872 61.300 0.241 0.000 1.410 208 I CB 1.133 39.326 38.000 0.322 0.000 1.392 208 I HN 0.257 nan 8.210 nan 0.000 0.545 209 T N 2.797 117.469 114.554 0.196 0.000 3.132 209 T HA 0.299 4.658 4.350 0.014 0.000 0.274 209 T C -0.233 174.618 174.700 0.252 0.000 1.011 209 T CA -0.263 61.935 62.100 0.165 0.000 0.899 209 T CB -0.050 68.934 68.868 0.193 0.000 1.089 209 T HN 0.325 nan 8.240 nan 0.000 0.543 210 F N 0.989 120.982 119.950 0.070 0.000 2.631 210 F HA 0.702 5.238 4.527 0.014 0.000 0.308 210 F C -1.473 174.364 175.800 0.061 0.000 1.097 210 F CA -1.024 57.016 58.000 0.065 0.000 0.952 210 F CB 1.765 40.778 39.000 0.020 0.000 1.307 210 F HN 0.172 nan 8.300 nan 0.000 0.450 211 A N 2.274 125.069 122.820 -0.042 0.000 2.355 211 A HA 0.688 5.016 4.320 0.014 0.000 0.317 211 A C -1.090 176.582 177.584 0.147 0.000 1.094 211 A CA -0.566 51.513 52.037 0.070 0.000 0.764 211 A CB 1.190 20.160 19.000 -0.050 0.000 1.230 211 A HN 0.625 nan 8.150 nan 0.000 0.448 212 T N 2.932 117.582 114.554 0.160 0.000 2.771 212 T HA 0.484 4.843 4.350 0.014 0.000 0.291 212 T C -0.329 174.286 174.700 -0.141 0.000 0.954 212 T CA 0.390 62.520 62.100 0.050 0.000 1.045 212 T CB 0.024 68.839 68.868 -0.090 0.000 0.917 212 T HN 1.345 nan 8.240 nan 0.000 0.484 213 H N 0.300 119.479 119.070 0.182 0.000 2.262 213 H HA -0.173 4.391 4.556 0.013 0.000 0.303 213 H C -0.346 175.026 175.328 0.073 0.000 0.860 213 H CA -0.426 55.694 56.048 0.121 0.000 1.000 213 H CB -2.202 27.630 29.762 0.117 0.000 1.584 213 H HN 0.437 nan 8.280 nan 0.000 0.304 214 L N 2.814 124.137 121.223 0.167 0.000 2.559 214 L HA 0.176 4.524 4.340 0.014 0.000 0.282 214 L C 0.613 177.530 176.870 0.079 0.000 1.232 214 L CA 1.042 55.868 54.840 -0.023 0.000 0.885 214 L CB -0.533 41.440 42.059 -0.142 0.000 1.131 214 L HN 0.764 nan 8.230 nan 0.000 0.498 215 F N 0.721 120.707 119.950 0.060 0.000 2.496 215 F HA -0.300 4.235 4.527 0.013 0.000 0.523 215 F C 0.686 176.508 175.800 0.037 0.000 0.526 215 F CA 1.130 59.154 58.000 0.040 0.000 1.272 215 F CB -1.787 37.243 39.000 0.050 0.000 1.968 215 F HN 0.681 nan 8.300 nan 0.000 0.263 216 N N 0.358 119.186 118.700 0.213 0.000 2.456 216 N HA 0.590 5.338 4.740 0.014 0.000 0.288 216 N C 0.622 176.146 175.510 0.023 0.000 1.059 216 N CA -0.006 53.075 53.050 0.051 0.000 0.946 216 N CB 1.288 39.655 38.487 -0.200 0.000 1.150 216 N HN 0.366 nan 8.380 nan 0.000 0.479 217 A N 1.701 124.517 122.820 -0.008 0.000 2.596 217 A HA -0.233 4.096 4.320 0.014 0.000 0.300 217 A C 0.060 177.639 177.584 -0.009 0.000 1.495 217 A CA 1.395 53.417 52.037 -0.026 0.000 0.769 217 A CB -1.817 17.061 19.000 -0.204 0.000 1.047 217 A HN 0.755 nan 8.150 nan 0.000 0.436 218 M N -2.707 116.913 119.600 0.033 0.000 2.664 218 M HA 0.711 5.200 4.480 0.014 0.000 0.279 218 M C -0.126 176.195 176.300 0.035 0.000 1.275 218 M CA -0.225 55.091 55.300 0.027 0.000 0.829 218 M CB 1.621 34.225 32.600 0.008 0.000 1.727 218 M HN 0.480 nan 8.290 nan 0.000 0.459 219 T N 3.162 117.731 114.554 0.025 0.000 2.799 219 T HA 0.449 4.808 4.350 0.014 0.000 0.296 219 T C -2.317 172.399 174.700 0.026 0.000 0.947 219 T CA -0.987 61.131 62.100 0.031 0.000 1.141 219 T CB 0.373 69.258 68.868 0.028 0.000 0.891 219 T HN 0.558 nan 8.240 nan 0.000 0.533 220 P HA 0.284 nan 4.420 nan 0.000 0.297 220 P C -0.629 176.701 177.300 0.049 0.000 1.307 220 P CA -0.930 62.210 63.100 0.066 0.000 0.773 220 P CB 0.710 32.481 31.700 0.120 0.000 1.265 221 M N 1.559 121.198 119.600 0.065 0.000 2.111 221 M HA 0.301 4.789 4.480 0.014 0.000 0.351 221 M C -0.653 175.682 176.300 0.059 0.000 1.214 221 M CA -0.624 54.708 55.300 0.053 0.000 1.120 221 M CB -0.213 32.428 32.600 0.067 0.000 1.443 221 M HN 0.153 nan 8.290 nan 0.000 0.429 222 V N 2.608 122.544 119.914 0.038 0.000 2.919 222 V HA 0.789 4.918 4.120 0.014 0.000 0.316 222 V C 1.078 177.180 176.094 0.014 0.000 1.077 222 V CA -0.058 62.261 62.300 0.031 0.000 0.977 222 V CB 0.983 32.823 31.823 0.028 0.000 1.039 222 V HN 0.874 nan 8.190 nan 0.000 0.441 223 G N 1.663 110.470 108.800 0.012 0.000 2.703 223 G HA2 -0.307 3.662 3.960 0.014 0.000 0.222 223 G HA3 -0.307 3.662 3.960 0.014 0.000 0.222 223 G C 1.350 176.241 174.900 -0.015 0.000 1.183 223 G CA 1.603 46.703 45.100 0.001 0.000 0.775 223 G HN 0.818 nan 8.290 nan 0.000 0.615 224 R N 0.009 120.502 120.500 -0.012 0.000 2.334 224 R HA 0.264 4.613 4.340 0.014 0.000 0.216 224 R C -0.261 176.024 176.300 -0.026 0.000 0.905 224 R CA 0.112 56.200 56.100 -0.020 0.000 1.064 224 R CB 0.501 30.795 30.300 -0.010 0.000 1.046 224 R HN 0.274 nan 8.270 nan 0.000 0.508 225 E N -0.927 119.261 120.200 -0.021 0.000 2.768 225 E HA 0.142 4.500 4.350 0.014 0.000 0.290 225 E C -2.216 174.380 176.600 -0.005 0.000 1.100 225 E CA -1.485 54.910 56.400 -0.008 0.000 0.768 225 E CB 1.673 31.381 29.700 0.014 0.000 1.501 225 E HN -0.132 nan 8.360 nan 0.000 0.384 226 P HA -0.121 nan 4.420 nan 0.000 0.219 226 P C 0.721 178.064 177.300 0.072 0.000 1.146 226 P CA 1.431 64.511 63.100 -0.033 0.000 0.808 226 P CB 0.212 31.773 31.700 -0.233 0.000 0.779 227 G N -1.267 107.604 108.800 0.118 0.000 2.641 227 G HA2 -0.306 3.662 3.960 0.014 0.000 0.254 227 G HA3 -0.306 3.662 3.960 0.014 0.000 0.254 227 G C 0.930 175.889 174.900 0.098 0.000 1.315 227 G CA -0.100 45.056 45.100 0.094 0.000 0.907 227 G HN 0.097 nan 8.290 nan 0.000 0.572 228 V N 0.002 119.931 119.914 0.025 0.000 2.379 228 V HA -0.125 4.004 4.120 0.014 0.000 0.245 228 V C 3.065 179.126 176.094 -0.057 0.000 1.044 228 V CA 2.160 64.462 62.300 0.004 0.000 1.036 228 V CB -0.376 31.442 31.823 -0.009 0.000 0.664 228 V HN 0.675 nan 8.190 nan 0.000 0.453 229 V N 0.953 120.764 119.914 -0.171 0.000 2.332 229 V HA -0.231 3.898 4.120 0.014 0.000 0.248 229 V C 2.613 178.416 176.094 -0.485 0.000 1.055 229 V CA 2.329 64.357 62.300 -0.454 0.000 1.038 229 V CB -1.369 30.176 31.823 -0.463 0.000 0.651 229 V HN 0.618 nan 8.190 nan 0.000 0.450 230 G N -0.614 108.096 108.800 -0.150 0.000 2.421 230 G HA2 -0.203 3.765 3.960 0.014 0.000 0.216 230 G HA3 -0.203 3.765 3.960 0.014 0.000 0.216 230 G C 1.773 176.828 174.900 0.257 0.000 1.171 230 G CA 1.020 46.151 45.100 0.052 0.000 0.775 230 G HN 0.618 nan 8.290 nan 0.000 0.543 231 A N 0.691 123.707 122.820 0.326 0.000 1.933 231 A HA 0.049 4.378 4.320 0.014 0.000 0.218 231 A C 2.391 180.126 177.584 0.252 0.000 1.175 231 A CA 1.323 53.542 52.037 0.304 0.000 0.628 231 A CB -0.349 18.711 19.000 0.099 0.000 0.814 231 A HN 0.380 nan 8.150 nan 0.000 0.444 232 I N -1.744 118.881 120.570 0.092 0.000 2.286 232 I HA -0.286 3.893 4.170 0.014 0.000 0.248 232 I C 2.314 178.454 176.117 0.040 0.000 1.115 232 I CA 1.327 62.580 61.300 -0.080 0.000 1.392 232 I CB -0.439 37.464 38.000 -0.162 0.000 1.065 232 I HN 0.440 nan 8.210 nan 0.000 0.418 233 Y N -0.112 120.170 120.300 -0.030 0.000 2.274 233 Y HA -0.258 4.301 4.550 0.015 0.000 0.290 233 Y C 1.911 177.804 175.900 -0.011 0.000 1.145 233 Y CA 0.456 58.539 58.100 -0.029 0.000 1.203 233 Y CB -0.074 38.389 38.460 0.004 0.000 0.984 233 Y HN 0.166 nan 8.280 nan 0.000 0.533 234 D N -0.589 119.944 120.400 0.220 0.000 2.349 234 D HA 0.030 4.678 4.640 0.014 0.000 0.214 234 D C -0.499 175.848 176.300 0.078 0.000 1.063 234 D CA 0.340 54.444 54.000 0.175 0.000 0.847 234 D CB 0.272 41.268 40.800 0.327 0.000 0.933 234 D HN -0.017 nan 8.370 nan 0.000 0.513 235 T N 0.190 114.731 114.554 -0.022 0.000 2.833 235 T HA 0.280 4.639 4.350 0.014 0.000 0.297 235 T C -1.986 172.591 174.700 -0.205 0.000 1.015 235 T CA -1.494 60.524 62.100 -0.136 0.000 0.963 235 T CB 2.071 70.752 68.868 -0.313 0.000 0.955 235 T HN -0.199 nan 8.240 nan 0.000 0.449 236 P HA -0.074 nan 4.420 nan 0.000 0.215 236 P C 1.181 178.321 177.300 -0.267 0.000 1.153 236 P CA 0.972 63.959 63.100 -0.190 0.000 0.853 236 P CB 0.264 31.883 31.700 -0.135 0.000 0.788 237 E N -1.011 119.042 120.200 -0.245 0.000 2.268 237 E HA -0.030 4.329 4.350 0.014 0.000 0.195 237 E C 0.311 176.710 176.600 -0.335 0.000 0.995 237 E CA 0.402 56.652 56.400 -0.249 0.000 0.836 237 E CB -0.471 29.145 29.700 -0.140 0.000 0.763 237 E HN 0.066 nan 8.360 nan 0.000 0.491 238 V N 2.037 121.698 119.914 -0.422 0.000 2.385 238 V HA 0.096 4.225 4.120 0.014 0.000 0.269 238 V C -0.287 175.562 176.094 -0.408 0.000 1.043 238 V CA -0.496 61.552 62.300 -0.420 0.000 0.906 238 V CB -0.086 31.302 31.823 -0.725 0.000 0.995 238 V HN 0.079 nan 8.190 nan 0.000 0.467 239 Y N 2.674 122.771 120.300 -0.338 0.000 2.326 239 Y HA 0.538 5.095 4.550 0.013 0.000 0.333 239 Y C 0.665 176.101 175.900 -0.773 0.000 1.240 239 Y CA 0.002 57.816 58.100 -0.476 0.000 1.365 239 Y CB 0.928 39.135 38.460 -0.422 0.000 1.289 239 Y HN 0.678 nan 8.280 nan 0.000 0.548 240 A N 1.286 123.830 122.820 -0.460 0.000 2.359 240 A HA 0.671 4.999 4.320 0.014 0.000 0.303 240 A C -0.072 177.325 177.584 -0.312 0.000 1.066 240 A CA -0.357 51.408 52.037 -0.455 0.000 0.730 240 A CB 0.523 19.400 19.000 -0.205 0.000 1.211 240 A HN 0.876 nan 8.150 nan 0.000 0.439 241 G N 0.521 109.190 108.800 -0.219 0.000 2.444 241 G HA2 0.538 4.506 3.960 0.014 0.000 0.268 241 G HA3 0.538 4.506 3.960 0.014 0.000 0.268 241 G C -0.572 174.415 174.900 0.145 0.000 1.203 241 G CA -0.234 44.949 45.100 0.139 0.000 0.835 241 G HN 0.945 nan 8.290 nan 0.000 0.543 242 I N 0.677 121.344 120.570 0.162 0.000 2.802 242 I HA 0.474 4.653 4.170 0.014 0.000 0.298 242 I C -0.968 175.233 176.117 0.138 0.000 1.176 242 I CA -1.188 60.214 61.300 0.170 0.000 1.025 242 I CB 2.297 40.403 38.000 0.177 0.000 1.243 242 I HN 0.333 nan 8.210 nan 0.000 0.424 243 I N 6.874 127.518 120.570 0.124 0.000 2.312 243 I HA 0.427 4.605 4.170 0.014 0.000 0.290 243 I C 0.277 176.435 176.117 0.069 0.000 1.008 243 I CA -0.294 61.035 61.300 0.049 0.000 1.226 243 I CB 1.716 39.664 38.000 -0.087 0.000 1.371 243 I HN 0.651 nan 8.210 nan 0.000 0.468 244 A N 4.780 127.636 122.820 0.061 0.000 3.290 244 A HA 0.252 4.581 4.320 0.014 0.000 0.297 244 A C 0.554 178.186 177.584 0.079 0.000 1.285 244 A CA -0.513 51.587 52.037 0.105 0.000 1.060 244 A CB -0.536 18.540 19.000 0.126 0.000 1.114 244 A HN 0.769 nan 8.150 nan 0.000 0.601 245 D N -1.010 119.384 120.400 -0.010 0.000 2.367 245 D HA 0.215 4.864 4.640 0.014 0.000 0.207 245 D C 1.202 177.218 176.300 -0.474 0.000 1.034 245 D CA 0.853 54.791 54.000 -0.104 0.000 0.861 245 D CB -0.043 40.801 40.800 0.074 0.000 0.943 245 D HN 0.874 nan 8.370 nan 0.000 0.515 246 G N -0.276 108.168 108.800 -0.594 0.000 2.175 246 G HA2 -0.302 3.666 3.960 0.014 0.000 0.244 246 G HA3 -0.302 3.666 3.960 0.014 0.000 0.244 246 G C 0.541 174.996 174.900 -0.742 0.000 0.982 246 G CA 0.360 44.812 45.100 -1.080 0.000 0.641 246 G HN 0.312 nan 8.290 nan 0.000 0.527 247 F N -0.706 119.146 119.950 -0.164 0.000 2.514 247 F HA 0.350 4.889 4.527 0.019 0.000 0.281 247 F C 2.249 177.949 175.800 -0.167 0.000 1.060 247 F CA 1.000 58.912 58.000 -0.147 0.000 1.397 247 F CB -0.549 38.386 39.000 -0.108 0.000 1.129 247 F HN 0.166 nan 8.300 nan 0.000 0.620 248 H N -0.561 118.557 119.070 0.079 0.000 2.395 248 H HA 0.197 4.761 4.556 0.013 0.000 0.299 248 H C -0.230 175.089 175.328 -0.015 0.000 1.070 248 H CA 1.062 57.136 56.048 0.042 0.000 1.356 248 H CB 0.125 29.920 29.762 0.055 0.000 1.401 248 H HN -0.132 nan 8.280 nan 0.000 0.524 249 V N 0.867 120.800 119.914 0.032 0.000 2.733 249 V HA 0.054 4.182 4.120 0.014 0.000 0.306 249 V C -0.540 175.431 176.094 -0.204 0.000 1.084 249 V CA -1.319 60.943 62.300 -0.063 0.000 0.905 249 V CB 2.368 34.229 31.823 0.065 0.000 1.010 249 V HN 0.240 nan 8.190 nan 0.000 0.424 250 D N 2.343 122.605 120.400 -0.230 0.000 2.472 250 D HA -0.037 4.612 4.640 0.014 0.000 0.237 250 D C 0.457 176.667 176.300 -0.149 0.000 1.141 250 D CA 0.449 54.307 54.000 -0.237 0.000 0.875 250 D CB 0.873 41.576 40.800 -0.162 0.000 1.192 250 D HN 0.501 nan 8.370 nan 0.000 0.450 251 Y N 2.404 122.672 120.300 -0.053 0.000 2.224 251 Y HA -0.147 4.420 4.550 0.028 0.000 0.289 251 Y C 2.415 178.315 175.900 -0.001 0.000 1.146 251 Y CA 1.191 59.276 58.100 -0.024 0.000 1.182 251 Y CB -0.854 37.591 38.460 -0.025 0.000 0.983 251 Y HN 0.579 nan 8.280 nan 0.000 0.524 252 A N 0.315 123.224 122.820 0.149 0.000 1.978 252 A HA -0.223 4.105 4.320 0.014 0.000 0.220 252 A C 2.088 179.716 177.584 0.074 0.000 1.170 252 A CA 1.918 54.008 52.037 0.088 0.000 0.636 252 A CB -0.634 18.397 19.000 0.052 0.000 0.810 252 A HN 0.425 nan 8.150 nan 0.000 0.448 253 N N -0.003 118.715 118.700 0.030 0.000 2.309 253 N HA -0.037 4.711 4.740 0.014 0.000 0.182 253 N C 1.539 177.172 175.510 0.204 0.000 1.018 253 N CA 1.228 54.305 53.050 0.045 0.000 0.876 253 N CB -0.342 38.002 38.487 -0.239 0.000 0.972 253 N HN 0.608 nan 8.380 nan 0.000 0.434 254 I N 0.381 121.064 120.570 0.188 0.000 2.333 254 I HA -0.144 4.034 4.170 0.014 0.000 0.246 254 I C 2.536 178.769 176.117 0.194 0.000 1.106 254 I CA 0.529 61.964 61.300 0.226 0.000 1.411 254 I CB -0.162 37.968 38.000 0.217 0.000 1.082 254 I HN 0.055 nan 8.210 nan 0.000 0.420 255 R N 1.707 122.297 120.500 0.151 0.000 2.083 255 R HA -0.176 4.172 4.340 0.014 0.000 0.237 255 R C 2.330 178.705 176.300 0.125 0.000 1.137 255 R CA 1.753 57.926 56.100 0.122 0.000 0.951 255 R CB -0.267 30.084 30.300 0.085 0.000 0.851 255 R HN 0.253 nan 8.270 nan 0.000 0.434 256 I N 0.601 121.238 120.570 0.111 0.000 2.208 256 I HA -0.259 3.920 4.170 0.014 0.000 0.245 256 I C 2.512 178.640 176.117 0.020 0.000 1.097 256 I CA 1.378 62.717 61.300 0.065 0.000 1.363 256 I CB -0.342 37.708 38.000 0.083 0.000 1.051 256 I HN 0.338 nan 8.210 nan 0.000 0.413 257 A N -0.438 122.455 122.820 0.122 0.000 1.969 257 A HA -0.253 4.076 4.320 0.014 0.000 0.218 257 A C 2.323 179.933 177.584 0.043 0.000 1.169 257 A CA 1.435 53.522 52.037 0.084 0.000 0.635 257 A CB -0.953 18.231 19.000 0.307 0.000 0.810 257 A HN 0.520 nan 8.150 nan 0.000 0.445 258 H N 0.086 119.171 119.070 0.025 0.000 2.357 258 H HA -0.038 4.529 4.556 0.019 0.000 0.301 258 H C 1.798 177.111 175.328 -0.026 0.000 1.082 258 H CA 1.803 57.862 56.048 0.018 0.000 1.342 258 H CB 0.008 29.798 29.762 0.046 0.000 1.389 258 H HN 0.459 nan 8.280 nan 0.000 0.511 259 K N 0.113 120.496 120.400 -0.029 0.000 2.147 259 K HA -0.077 4.251 4.320 0.014 0.000 0.205 259 K C 2.285 178.775 176.600 -0.183 0.000 1.049 259 K CA 1.266 57.493 56.287 -0.101 0.000 0.936 259 K CB 0.174 32.655 32.500 -0.032 0.000 0.722 259 K HN 0.338 nan 8.250 nan 0.000 0.446 260 I N 0.432 120.867 120.570 -0.225 0.000 2.480 260 I HA -0.183 3.995 4.170 0.014 0.000 0.251 260 I C 1.973 177.943 176.117 -0.246 0.000 1.124 260 I CA 1.026 62.156 61.300 -0.283 0.000 1.444 260 I CB 0.111 37.797 38.000 -0.523 0.000 1.098 260 I HN 0.046 nan 8.210 nan 0.000 0.428 261 K N 0.158 120.413 120.400 -0.242 0.000 2.399 261 K HA 0.239 4.568 4.320 0.014 0.000 0.196 261 K C 1.318 177.745 176.600 -0.287 0.000 1.117 261 K CA 0.763 56.917 56.287 -0.222 0.000 0.965 261 K CB 0.937 33.355 32.500 -0.137 0.000 0.983 261 K HN 0.323 nan 8.250 nan 0.000 0.531 262 G N 2.689 111.247 108.800 -0.403 0.000 2.634 262 G HA2 -0.427 3.542 3.960 0.014 0.000 0.318 262 G HA3 -0.427 3.542 3.960 0.014 0.000 0.318 262 G C 0.838 175.538 174.900 -0.334 0.000 1.207 262 G CA 0.910 45.726 45.100 -0.474 0.000 0.987 262 G HN 0.378 nan 8.290 nan 0.000 0.547 263 E N 0.455 120.373 120.200 -0.470 0.000 2.331 263 E HA -0.085 4.273 4.350 0.014 0.000 0.199 263 E C 1.952 178.096 176.600 -0.760 0.000 1.008 263 E CA 1.170 56.980 56.400 -0.984 0.000 0.843 263 E CB -0.011 29.326 29.700 -0.607 0.000 0.761 263 E HN 0.262 nan 8.360 nan 0.000 0.507 264 K N -0.141 119.990 120.400 -0.448 0.000 2.374 264 K HA 0.115 4.443 4.320 0.014 0.000 0.196 264 K C -0.142 176.413 176.600 -0.075 0.000 1.023 264 K CA -0.131 55.923 56.287 -0.388 0.000 1.103 264 K CB 0.263 32.429 32.500 -0.555 0.000 0.848 264 K HN 0.029 nan 8.250 nan 0.000 0.528 265 L N 1.304 122.538 121.223 0.018 0.000 2.264 265 L HA 0.286 4.635 4.340 0.014 0.000 0.289 265 L C -0.871 176.158 176.870 0.265 0.000 1.044 265 L CA -0.616 54.304 54.840 0.132 0.000 0.807 265 L CB 1.375 43.551 42.059 0.195 0.000 1.192 265 L HN -0.259 nan 8.230 nan 0.000 0.425 266 V N 5.914 125.952 119.914 0.207 0.000 2.495 266 V HA 0.403 4.531 4.120 0.014 0.000 0.298 266 V C -0.275 175.925 176.094 0.176 0.000 1.031 266 V CA -0.905 61.538 62.300 0.238 0.000 0.871 266 V CB 1.774 33.760 31.823 0.272 0.000 0.988 266 V HN 0.443 nan 8.190 nan 0.000 0.432 267 L N 5.062 126.363 121.223 0.130 0.000 2.331 267 L HA 0.552 4.900 4.340 0.014 0.000 0.278 267 L C 0.008 176.926 176.870 0.080 0.000 1.106 267 L CA 0.396 55.279 54.840 0.072 0.000 0.824 267 L CB 1.264 43.313 42.059 -0.018 0.000 1.142 267 L HN 0.457 nan 8.230 nan 0.000 0.443 268 V N 2.369 122.333 119.914 0.084 0.000 3.007 268 V HA 0.443 4.572 4.120 0.014 0.000 0.311 268 V C 0.773 176.898 176.094 0.051 0.000 1.120 268 V CA 0.100 62.458 62.300 0.095 0.000 0.980 268 V CB 2.476 34.396 31.823 0.162 0.000 1.033 268 V HN 0.951 nan 8.190 nan 0.000 0.429 269 T N -1.198 113.378 114.554 0.036 0.000 2.983 269 T HA 0.053 4.412 4.350 0.014 0.000 0.250 269 T C 0.870 175.569 174.700 -0.002 0.000 1.037 269 T CA 1.134 63.235 62.100 0.002 0.000 1.142 269 T CB -0.169 68.688 68.868 -0.018 0.000 0.876 269 T HN 0.787 nan 8.240 nan 0.000 0.455 270 D N 1.518 121.940 120.400 0.037 0.000 2.837 270 D HA -0.132 4.517 4.640 0.014 0.000 0.230 270 D C 0.139 176.440 176.300 0.001 0.000 1.152 270 D CA 0.623 54.655 54.000 0.054 0.000 0.736 270 D CB -1.517 39.335 40.800 0.085 0.000 1.084 270 D HN 0.936 nan 8.370 nan 0.000 0.429 271 A N -0.302 122.495 122.820 -0.038 0.000 2.366 271 A HA 0.602 4.931 4.320 0.014 0.000 0.249 271 A C 1.104 178.598 177.584 -0.149 0.000 1.084 271 A CA 0.595 52.582 52.037 -0.083 0.000 0.794 271 A CB 0.572 19.505 19.000 -0.111 0.000 1.034 271 A HN 0.571 nan 8.150 nan 0.000 0.491 272 T N -2.571 111.851 114.554 -0.220 0.000 2.841 272 T HA 0.624 4.983 4.350 0.014 0.000 0.276 272 T C 1.383 175.735 174.700 -0.579 0.000 1.003 272 T CA 0.011 61.860 62.100 -0.419 0.000 0.995 272 T CB 0.887 69.490 68.868 -0.441 0.000 1.260 272 T HN 1.574 nan 8.240 nan 0.000 0.581 273 A N 0.905 123.213 122.820 -0.853 0.000 1.923 273 A HA -0.100 4.228 4.320 0.014 0.000 0.222 273 A C -0.225 177.009 177.584 -0.583 0.000 1.258 273 A CA 2.373 53.973 52.037 -0.729 0.000 0.670 273 A CB -2.415 16.069 19.000 -0.859 0.000 0.834 273 A HN 0.761 nan 8.150 nan 0.000 0.470 274 P HA 0.032 nan 4.420 nan 0.000 0.219 274 P C 0.570 177.545 177.300 -0.542 0.000 1.146 274 P CA 1.210 63.914 63.100 -0.659 0.000 0.808 274 P CB -0.293 30.821 31.700 -0.977 0.000 0.779 275 A N 0.502 123.085 122.820 -0.395 0.000 2.537 275 A HA 0.382 4.710 4.320 0.014 0.000 0.260 275 A C 1.406 178.864 177.584 -0.210 0.000 1.082 275 A CA 0.586 52.477 52.037 -0.243 0.000 0.765 275 A CB -1.492 17.396 19.000 -0.187 0.000 1.019 275 A HN 0.367 nan 8.150 nan 0.000 0.507 276 G N 0.949 109.663 108.800 -0.143 0.000 2.295 276 G HA2 0.259 4.227 3.960 0.014 0.000 0.287 276 G HA3 0.259 4.227 3.960 0.014 0.000 0.287 276 G C 0.242 175.066 174.900 -0.127 0.000 1.055 276 G CA 0.683 45.717 45.100 -0.111 0.000 0.922 276 G HN 2.486 nan 8.290 nan 0.000 0.503 277 A N -0.901 121.835 122.820 -0.140 0.000 2.612 277 A HA 0.767 5.095 4.320 0.014 0.000 0.293 277 A C -0.425 177.106 177.584 -0.089 0.000 1.075 277 A CA -0.541 51.418 52.037 -0.129 0.000 0.680 277 A CB 1.187 20.076 19.000 -0.186 0.000 1.279 277 A HN 0.275 nan 8.150 nan 0.000 0.411 278 E N 1.344 121.520 120.200 -0.039 0.000 2.046 278 E HA 0.530 4.888 4.350 0.014 0.000 0.279 278 E C -1.004 175.603 176.600 0.012 0.000 0.989 278 E CA 0.129 56.545 56.400 0.026 0.000 0.798 278 E CB 0.766 30.488 29.700 0.037 0.000 1.086 278 E HN 0.598 nan 8.360 nan 0.000 0.399 279 M N 1.278 120.910 119.600 0.055 0.000 2.631 279 M HA 0.185 4.673 4.480 0.014 0.000 0.288 279 M C -0.467 175.967 176.300 0.223 0.000 1.260 279 M CA -0.556 54.775 55.300 0.050 0.000 0.842 279 M CB 1.918 34.483 32.600 -0.059 0.000 1.743 279 M HN 0.214 nan 8.290 nan 0.000 0.461 280 D N -0.898 119.625 120.400 0.204 0.000 2.469 280 D HA 0.209 4.858 4.640 0.014 0.000 0.213 280 D C -0.713 175.839 176.300 0.419 0.000 1.135 280 D CA 0.117 54.316 54.000 0.332 0.000 0.834 280 D CB 0.263 41.237 40.800 0.290 0.000 1.009 280 D HN 0.486 nan 8.370 nan 0.000 0.507 281 Y N -1.088 119.282 120.300 0.117 0.000 2.765 281 Y HA 0.520 5.079 4.550 0.014 0.000 0.350 281 Y C -2.299 173.669 175.900 0.113 0.000 1.196 281 Y CA -2.600 55.498 58.100 -0.003 0.000 1.119 281 Y CB 0.430 38.651 38.460 -0.399 0.000 1.368 281 Y HN -0.102 nan 8.280 nan 0.000 0.463 282 F N 0.901 120.776 119.950 -0.124 0.000 2.608 282 F HA 0.856 5.391 4.527 0.014 0.000 0.309 282 F C -1.727 174.102 175.800 0.048 0.000 1.103 282 F CA -1.708 56.182 58.000 -0.183 0.000 0.954 282 F CB 1.339 40.247 39.000 -0.153 0.000 1.267 282 F HN 0.476 nan 8.300 nan 0.000 0.444 283 I N 3.389 124.012 120.570 0.088 0.000 2.395 283 I HA 0.382 4.560 4.170 0.014 0.000 0.289 283 I C -1.152 175.085 176.117 0.201 0.000 1.023 283 I CA -0.455 60.882 61.300 0.063 0.000 1.350 283 I CB 1.077 39.138 38.000 0.101 0.000 1.409 283 I HN 0.608 nan 8.210 nan 0.000 0.507 284 F N 6.955 126.844 119.950 -0.103 0.000 2.612 284 F HA 0.395 4.931 4.527 0.015 0.000 0.332 284 F C 0.340 176.131 175.800 -0.015 0.000 1.167 284 F CA -1.487 56.519 58.000 0.010 0.000 0.970 284 F CB 1.196 40.270 39.000 0.122 0.000 1.234 284 F HN 0.324 nan 8.300 nan 0.000 0.453 285 V N 4.542 124.169 119.914 -0.479 0.000 5.726 285 V HA -0.024 4.104 4.120 0.014 0.000 0.260 285 V C 0.855 176.761 176.094 -0.313 0.000 0.657 285 V CA 1.290 63.284 62.300 -0.510 0.000 0.584 285 V CB -2.119 29.197 31.823 -0.846 0.000 0.241 285 V HN 2.407 nan 8.190 nan 0.000 0.652 286 G N 1.324 110.027 108.800 -0.161 0.000 3.400 286 G HA2 -0.232 3.736 3.960 0.014 0.000 0.209 286 G HA3 -0.232 3.736 3.960 0.014 0.000 0.209 286 G C 0.164 175.013 174.900 -0.085 0.000 1.411 286 G CA 0.585 45.624 45.100 -0.102 0.000 0.917 286 G HN 1.947 nan 8.290 nan 0.000 0.570 287 K N 1.773 122.108 120.400 -0.108 0.000 2.205 287 K HA 0.649 4.977 4.320 0.014 0.000 0.279 287 K C 0.052 176.587 176.600 -0.108 0.000 1.027 287 K CA -0.447 55.790 56.287 -0.083 0.000 0.932 287 K CB 1.712 34.173 32.500 -0.066 0.000 1.032 287 K HN 0.506 nan 8.250 nan 0.000 0.466 288 K N 2.937 123.269 120.400 -0.113 0.000 2.183 288 K HA 0.260 4.588 4.320 0.014 0.000 0.274 288 K C -1.113 175.343 176.600 -0.240 0.000 1.009 288 K CA -0.777 55.400 56.287 -0.184 0.000 0.888 288 K CB 1.191 33.586 32.500 -0.174 0.000 1.078 288 K HN 0.608 nan 8.250 nan 0.000 0.459 289 V N 2.471 122.146 119.914 -0.398 0.000 2.487 289 V HA 0.390 4.519 4.120 0.014 0.000 0.298 289 V C -0.935 175.085 176.094 -0.124 0.000 1.028 289 V CA -1.152 60.992 62.300 -0.260 0.000 0.860 289 V CB 0.381 31.970 31.823 -0.390 0.000 0.991 289 V HN 0.646 nan 8.190 nan 0.000 0.427 290 Y N 2.546 122.884 120.300 0.063 0.000 2.301 290 Y HA 0.487 5.045 4.550 0.014 0.000 0.325 290 Y C -0.275 175.774 175.900 0.248 0.000 1.203 290 Y CA -0.345 57.858 58.100 0.171 0.000 1.255 290 Y CB 1.293 39.800 38.460 0.078 0.000 1.232 290 Y HN 0.725 nan 8.280 nan 0.000 0.501 291 Y N 4.142 124.613 120.300 0.284 0.000 2.717 291 Y HA 0.411 4.968 4.550 0.013 0.000 0.329 291 Y C -0.631 175.358 175.900 0.148 0.000 1.017 291 Y CA -1.398 56.820 58.100 0.197 0.000 1.275 291 Y CB 0.106 38.672 38.460 0.176 0.000 1.109 291 Y HN 0.475 nan 8.280 nan 0.000 0.511 292 R N 4.657 125.065 120.500 -0.152 0.000 2.247 292 R HA 0.167 4.515 4.340 0.014 0.000 0.329 292 R C -0.650 175.477 176.300 -0.289 0.000 1.014 292 R CA -0.445 55.545 56.100 -0.183 0.000 0.907 292 R CB 0.502 30.749 30.300 -0.089 0.000 1.146 292 R HN 0.765 nan 8.270 nan 0.000 0.499 293 D N 2.232 122.429 120.400 -0.339 0.000 2.697 293 D HA -0.180 4.468 4.640 0.014 0.000 0.238 293 D C 0.741 176.912 176.300 -0.215 0.000 1.152 293 D CA 1.557 55.418 54.000 -0.232 0.000 0.666 293 D CB -0.376 40.363 40.800 -0.102 0.000 1.037 293 D HN 1.078 nan 8.370 nan 0.000 0.423 294 G N 0.460 108.983 108.800 -0.462 0.000 2.162 294 G HA2 -0.342 3.626 3.960 0.014 0.000 0.260 294 G HA3 -0.342 3.626 3.960 0.014 0.000 0.260 294 G C 0.303 175.297 174.900 0.156 0.000 0.976 294 G CA 1.035 46.086 45.100 -0.082 0.000 0.655 294 G HN 0.596 nan 8.290 nan 0.000 0.533 295 K N -0.746 119.614 120.400 -0.066 0.000 2.267 295 K HA 0.671 5.000 4.320 0.014 0.000 0.246 295 K C -0.574 176.069 176.600 0.070 0.000 0.954 295 K CA -0.720 55.504 56.287 -0.105 0.000 0.824 295 K CB 1.541 33.717 32.500 -0.541 0.000 1.167 295 K HN 0.109 nan 8.250 nan 0.000 0.431 296 C N 3.474 122.830 119.300 0.093 0.000 2.298 296 C HA 0.605 5.074 4.460 0.014 0.000 0.323 296 C C -0.789 174.242 174.990 0.068 0.000 1.284 296 C CA -0.686 58.454 59.018 0.204 0.000 1.577 296 C CB 0.062 27.981 27.740 0.298 0.000 2.249 296 C HN 0.519 nan 8.230 nan 0.000 0.497 297 V N 1.234 121.206 119.914 0.096 0.000 2.760 297 V HA 0.678 4.806 4.120 0.014 0.000 0.309 297 V C -0.651 175.515 176.094 0.120 0.000 1.077 297 V CA -0.818 61.507 62.300 0.042 0.000 0.910 297 V CB 1.832 33.631 31.823 -0.040 0.000 1.008 297 V HN 0.820 nan 8.190 nan 0.000 0.424 298 D N 1.225 121.668 120.400 0.071 0.000 2.360 298 D HA 0.108 4.757 4.640 0.014 0.000 0.242 298 D C 0.882 177.220 176.300 0.063 0.000 1.184 298 D CA -0.154 53.906 54.000 0.100 0.000 0.930 298 D CB 0.826 41.652 40.800 0.043 0.000 1.161 298 D HN 0.782 nan 8.370 nan 0.000 0.447 299 E N -0.434 119.820 120.200 0.090 0.000 2.333 299 E HA -0.255 4.104 4.350 0.014 0.000 0.200 299 E C 0.754 177.290 176.600 -0.107 0.000 1.010 299 E CA 0.753 57.108 56.400 -0.076 0.000 0.841 299 E CB -0.016 29.691 29.700 0.011 0.000 0.757 299 E HN 0.357 nan 8.360 nan 0.000 0.508 300 N N -0.534 118.133 118.700 -0.056 0.000 2.512 300 N HA -0.067 4.681 4.740 0.014 0.000 0.183 300 N C 1.278 176.744 175.510 -0.073 0.000 1.073 300 N CA 1.092 54.107 53.050 -0.059 0.000 0.911 300 N CB 0.513 38.978 38.487 -0.036 0.000 0.964 300 N HN 0.330 nan 8.380 nan 0.000 0.447 301 G N -0.027 108.723 108.800 -0.084 0.000 2.157 301 G HA2 -0.257 3.711 3.960 0.014 0.000 0.248 301 G HA3 -0.257 3.711 3.960 0.014 0.000 0.248 301 G C 0.207 175.055 174.900 -0.086 0.000 0.979 301 G CA 0.440 45.483 45.100 -0.095 0.000 0.650 301 G HN 0.334 nan 8.290 nan 0.000 0.529 302 T N 1.025 115.542 114.554 -0.062 0.000 2.913 302 T HA 0.480 4.838 4.350 0.014 0.000 0.297 302 T C 0.573 175.234 174.700 -0.065 0.000 1.029 302 T CA -0.239 61.826 62.100 -0.058 0.000 1.104 302 T CB 1.379 70.228 68.868 -0.032 0.000 0.964 302 T HN 0.565 nan 8.240 nan 0.000 0.532 303 L N 3.011 124.177 121.223 -0.094 0.000 2.540 303 L HA 0.373 4.722 4.340 0.014 0.000 0.276 303 L C 1.139 177.993 176.870 -0.027 0.000 1.212 303 L CA 0.839 55.611 54.840 -0.113 0.000 0.893 303 L CB 0.367 42.305 42.059 -0.202 0.000 1.138 303 L HN 0.819 nan 8.230 nan 0.000 0.491 304 G N 2.272 111.089 108.800 0.027 0.000 3.441 304 G HA2 0.565 4.534 3.960 0.014 0.000 0.263 304 G HA3 0.565 4.534 3.960 0.014 0.000 0.263 304 G C 0.326 175.341 174.900 0.190 0.000 1.014 304 G CA 0.417 45.575 45.100 0.096 0.000 0.833 304 G HN 1.214 nan 8.290 nan 0.000 0.514 305 G N -0.684 108.257 108.800 0.234 0.000 2.325 305 G HA2 0.390 4.358 3.960 0.014 0.000 0.285 305 G HA3 0.390 4.358 3.960 0.014 0.000 0.285 305 G C -1.134 174.010 174.900 0.405 0.000 1.303 305 G CA 0.099 45.403 45.100 0.339 0.000 0.970 305 G HN 0.883 nan 8.290 nan 0.000 0.490 306 S N -1.059 114.823 115.700 0.302 0.000 2.513 306 S HA 0.751 5.230 4.470 0.014 0.000 0.299 306 S C 0.667 175.352 174.600 0.141 0.000 1.087 306 S CA 0.706 59.062 58.200 0.259 0.000 1.012 306 S CB 1.545 64.777 63.200 0.053 0.000 1.044 306 S HN 2.169 nan 8.310 nan 0.000 0.485 307 A N 3.895 126.823 122.820 0.179 0.000 2.503 307 A HA 0.409 4.737 4.320 0.014 0.000 0.263 307 A C 0.160 177.789 177.584 0.074 0.000 1.258 307 A CA -0.299 51.789 52.037 0.084 0.000 0.936 307 A CB -0.219 18.906 19.000 0.208 0.000 1.070 307 A HN 0.699 nan 8.150 nan 0.000 0.522 308 L N 2.040 123.312 121.223 0.082 0.000 2.485 308 L HA 0.355 4.704 4.340 0.014 0.000 0.275 308 L C 0.769 177.637 176.870 -0.004 0.000 1.207 308 L CA 0.970 55.839 54.840 0.048 0.000 0.855 308 L CB 0.774 42.854 42.059 0.036 0.000 1.114 308 L HN 0.401 nan 8.230 nan 0.000 0.485 309 T N 1.686 116.233 114.554 -0.011 0.000 2.945 309 T HA 0.323 4.682 4.350 0.014 0.000 0.286 309 T C 1.213 175.888 174.700 -0.041 0.000 1.025 309 T CA -0.930 61.154 62.100 -0.026 0.000 1.039 309 T CB 1.121 69.981 68.868 -0.013 0.000 1.068 309 T HN 0.527 nan 8.240 nan 0.000 0.497 310 M N 0.865 120.451 119.600 -0.024 0.000 2.117 310 M HA 0.002 4.491 4.480 0.014 0.000 0.262 310 M C 2.144 178.272 176.300 -0.286 0.000 1.065 310 M CA 1.251 56.482 55.300 -0.115 0.000 1.114 310 M CB -1.476 31.131 32.600 0.012 0.000 1.361 310 M HN 0.741 nan 8.290 nan 0.000 0.408 311 I N 0.806 121.324 120.570 -0.086 0.000 2.454 311 I HA -0.222 3.957 4.170 0.014 0.000 0.254 311 I C 2.041 178.038 176.117 -0.200 0.000 1.156 311 I CA 1.659 62.890 61.300 -0.115 0.000 1.433 311 I CB -0.305 37.785 38.000 0.150 0.000 1.082 311 I HN 0.339 nan 8.210 nan 0.000 0.432 312 E N 0.080 120.194 120.200 -0.143 0.000 2.112 312 E HA -0.070 4.288 4.350 0.014 0.000 0.190 312 E C 2.299 178.780 176.600 -0.199 0.000 0.979 312 E CA 0.864 57.174 56.400 -0.151 0.000 0.814 312 E CB -0.268 29.395 29.700 -0.061 0.000 0.762 312 E HN 0.582 nan 8.360 nan 0.000 0.460 313 A N 1.034 123.747 122.820 -0.178 0.000 1.873 313 A HA -0.212 4.116 4.320 0.014 0.000 0.218 313 A C 2.486 179.920 177.584 -0.250 0.000 1.193 313 A CA 1.591 53.529 52.037 -0.165 0.000 0.629 313 A CB -0.934 17.978 19.000 -0.146 0.000 0.826 313 A HN 0.136 nan 8.150 nan 0.000 0.447 314 V N 0.085 119.774 119.914 -0.374 0.000 2.295 314 V HA -0.328 3.800 4.120 0.014 0.000 0.246 314 V C 2.776 178.574 176.094 -0.493 0.000 1.049 314 V CA 2.428 64.477 62.300 -0.418 0.000 1.024 314 V CB -0.823 30.677 31.823 -0.539 0.000 0.648 314 V HN 0.816 nan 8.190 nan 0.000 0.447 315 Q N 0.033 119.404 119.800 -0.715 0.000 2.084 315 Q HA -0.240 4.108 4.340 0.014 0.000 0.202 315 Q C 2.093 177.716 176.000 -0.628 0.000 0.978 315 Q CA 1.937 57.060 55.803 -1.133 0.000 0.844 315 Q CB -0.118 27.876 28.738 -1.240 0.000 0.898 315 Q HN 0.638 nan 8.270 nan 0.000 0.426 316 N N -0.161 118.319 118.700 -0.366 0.000 2.166 316 N HA -0.114 4.634 4.740 0.014 0.000 0.186 316 N C 1.652 176.988 175.510 -0.291 0.000 1.019 316 N CA 1.846 54.778 53.050 -0.197 0.000 0.856 316 N CB -0.618 37.862 38.487 -0.012 0.000 0.993 316 N HN 0.239 nan 8.380 nan 0.000 0.426 317 T N 0.707 115.110 114.554 -0.251 0.000 2.737 317 T HA -0.029 4.329 4.350 0.014 0.000 0.265 317 T C 2.131 176.684 174.700 -0.244 0.000 1.038 317 T CA 0.840 62.813 62.100 -0.211 0.000 1.144 317 T CB -0.281 68.483 68.868 -0.174 0.000 0.866 317 T HN -0.042 nan 8.240 nan 0.000 0.434 318 V N 1.042 120.796 119.914 -0.266 0.000 2.287 318 V HA -0.157 3.971 4.120 0.014 0.000 0.248 318 V C 2.412 178.345 176.094 -0.270 0.000 1.053 318 V CA 1.876 64.052 62.300 -0.208 0.000 1.027 318 V CB -0.454 31.299 31.823 -0.116 0.000 0.646 318 V HN 0.445 nan 8.190 nan 0.000 0.447 319 E N -1.951 117.993 120.200 -0.428 0.000 2.250 319 E HA -0.046 4.312 4.350 0.014 0.000 0.192 319 E C 2.020 178.180 176.600 -0.732 0.000 0.986 319 E CA 0.527 56.581 56.400 -0.577 0.000 0.849 319 E CB 0.190 29.441 29.700 -0.748 0.000 0.797 319 E HN 0.699 nan 8.360 nan 0.000 0.482 320 H N -2.142 116.660 119.070 -0.447 0.000 2.926 320 H HA 0.170 4.744 4.556 0.030 0.000 0.249 320 H C 1.846 176.903 175.328 -0.451 0.000 0.963 320 H CA 0.484 56.183 56.048 -0.581 0.000 1.158 320 H CB 0.626 29.631 29.762 -1.261 0.000 1.445 320 H HN 0.011 nan 8.280 nan 0.000 0.452 321 V N 0.156 119.900 119.914 -0.285 0.000 2.591 321 V HA 0.073 4.202 4.120 0.014 0.000 0.249 321 V C 1.777 177.818 176.094 -0.089 0.000 1.053 321 V CA 1.527 63.757 62.300 -0.116 0.000 1.068 321 V CB -0.478 31.302 31.823 -0.070 0.000 0.689 321 V HN 0.719 nan 8.190 nan 0.000 0.462 322 G N 0.214 108.937 108.800 -0.128 0.000 2.135 322 G HA2 -0.187 3.781 3.960 0.014 0.000 0.183 322 G HA3 -0.187 3.781 3.960 0.014 0.000 0.183 322 G C -0.075 174.775 174.900 -0.082 0.000 1.004 322 G CA -0.048 44.998 45.100 -0.089 0.000 0.677 322 G HN 0.421 nan 8.290 nan 0.000 0.512 323 I N 1.093 121.589 120.570 -0.124 0.000 2.566 323 I HA 0.627 4.805 4.170 0.014 0.000 0.303 323 I C 1.059 177.124 176.117 -0.087 0.000 0.983 323 I CA -0.545 60.670 61.300 -0.141 0.000 1.235 323 I CB 1.680 39.515 38.000 -0.276 0.000 1.386 323 I HN 0.281 nan 8.210 nan 0.000 0.494 324 A N 3.943 126.739 122.820 -0.040 0.000 2.351 324 A HA 0.224 4.552 4.320 0.014 0.000 0.257 324 A C 0.746 178.341 177.584 0.019 0.000 1.087 324 A CA -0.394 51.649 52.037 0.010 0.000 0.798 324 A CB 0.529 19.556 19.000 0.045 0.000 1.033 324 A HN 0.764 nan 8.150 nan 0.000 0.488 325 L N 1.228 122.489 121.223 0.062 0.000 1.990 325 L HA -0.198 4.150 4.340 0.014 0.000 0.213 325 L C 2.212 179.101 176.870 0.031 0.000 1.072 325 L CA 3.058 57.932 54.840 0.057 0.000 0.755 325 L CB -0.829 41.282 42.059 0.087 0.000 0.889 325 L HN 0.917 nan 8.230 nan 0.000 0.432 326 D N -1.407 119.084 120.400 0.153 0.000 2.144 326 D HA -0.269 4.380 4.640 0.014 0.000 0.199 326 D C 1.893 178.241 176.300 0.081 0.000 0.984 326 D CA 1.467 55.596 54.000 0.215 0.000 0.834 326 D CB -0.301 40.695 40.800 0.328 0.000 0.955 326 D HN 0.503 nan 8.370 nan 0.000 0.465 327 E N 1.171 121.403 120.200 0.054 0.000 2.046 327 E HA 0.021 4.380 4.350 0.014 0.000 0.190 327 E C 2.152 178.717 176.600 -0.058 0.000 0.982 327 E CA 1.770 58.190 56.400 0.033 0.000 0.800 327 E CB -0.664 29.083 29.700 0.078 0.000 0.756 327 E HN 0.267 nan 8.360 nan 0.000 0.449 328 A N 0.745 123.513 122.820 -0.086 0.000 1.892 328 A HA -0.184 4.144 4.320 0.014 0.000 0.218 328 A C 2.112 179.595 177.584 -0.167 0.000 1.188 328 A CA 1.631 53.586 52.037 -0.137 0.000 0.631 328 A CB -0.829 18.084 19.000 -0.145 0.000 0.822 328 A HN 0.347 nan 8.150 nan 0.000 0.447 329 L N -0.373 120.772 121.223 -0.130 0.000 2.042 329 L HA -0.138 4.210 4.340 0.014 0.000 0.210 329 L C 2.575 179.367 176.870 -0.129 0.000 1.076 329 L CA 1.834 56.613 54.840 -0.102 0.000 0.749 329 L CB -1.129 40.924 42.059 -0.010 0.000 0.893 329 L HN 0.392 nan 8.230 nan 0.000 0.432 330 R N -1.351 119.019 120.500 -0.217 0.000 2.096 330 R HA -0.141 4.207 4.340 0.014 0.000 0.235 330 R C 2.146 178.019 176.300 -0.711 0.000 1.127 330 R CA 1.379 57.181 56.100 -0.497 0.000 0.968 330 R CB -0.260 29.610 30.300 -0.717 0.000 0.861 330 R HN 0.336 nan 8.270 nan 0.000 0.440 331 M N -0.750 118.578 119.600 -0.452 0.000 2.460 331 M HA -0.048 4.440 4.480 0.014 0.000 0.263 331 M C 1.792 178.063 176.300 -0.049 0.000 1.071 331 M CA 1.087 56.308 55.300 -0.131 0.000 1.096 331 M CB 0.306 32.932 32.600 0.042 0.000 1.408 331 M HN 0.150 nan 8.290 nan 0.000 0.463 332 A N -0.747 121.999 122.820 -0.123 0.000 2.348 332 A HA 0.131 4.459 4.320 0.014 0.000 0.224 332 A C 1.666 179.283 177.584 0.054 0.000 1.227 332 A CA 0.904 52.884 52.037 -0.095 0.000 0.885 332 A CB -0.235 18.541 19.000 -0.374 0.000 0.933 332 A HN 0.477 nan 8.150 nan 0.000 0.506 333 T N -3.775 110.801 114.554 0.037 0.000 3.422 333 T HA 0.134 4.492 4.350 0.014 0.000 0.179 333 T C 1.474 176.215 174.700 0.069 0.000 0.946 333 T CA 0.580 62.737 62.100 0.095 0.000 1.025 333 T CB -0.797 68.144 68.868 0.121 0.000 1.298 333 T HN 0.114 nan 8.240 nan 0.000 0.312 334 L N 0.748 121.983 121.223 0.019 0.000 2.017 334 L HA 0.071 4.419 4.340 0.014 0.000 0.208 334 L C 2.437 179.460 176.870 0.255 0.000 1.073 334 L CA 1.903 56.802 54.840 0.098 0.000 0.745 334 L CB -1.181 40.928 42.059 0.084 0.000 0.894 334 L HN 0.395 nan 8.230 nan 0.000 0.432 335 Y N 0.415 120.782 120.300 0.111 0.000 2.089 335 Y HA -0.053 4.505 4.550 0.014 0.000 0.282 335 Y C -0.078 175.849 175.900 0.044 0.000 1.139 335 Y CA 0.605 58.789 58.100 0.141 0.000 1.123 335 Y CB -2.856 35.715 38.460 0.186 0.000 0.980 335 Y HN 0.268 nan 8.280 nan 0.000 0.493 336 P HA -0.213 nan 4.420 nan 0.000 0.216 336 P C 1.539 178.846 177.300 0.012 0.000 1.153 336 P CA 2.485 65.639 63.100 0.089 0.000 0.858 336 P CB -0.204 31.559 31.700 0.105 0.000 0.789 337 A N 0.180 123.032 122.820 0.054 0.000 1.892 337 A HA -0.247 4.081 4.320 0.014 0.000 0.218 337 A C 2.366 179.949 177.584 -0.000 0.000 1.188 337 A CA 2.432 54.488 52.037 0.031 0.000 0.631 337 A CB -1.346 17.691 19.000 0.062 0.000 0.822 337 A HN 0.127 nan 8.150 nan 0.000 0.447 338 K N -0.682 119.733 120.400 0.025 0.000 2.097 338 K HA -0.013 4.316 4.320 0.014 0.000 0.206 338 K C 2.215 178.713 176.600 -0.170 0.000 1.049 338 K CA 1.071 57.364 56.287 0.010 0.000 0.933 338 K CB -0.295 32.291 32.500 0.144 0.000 0.717 338 K HN 0.444 nan 8.250 nan 0.000 0.442 339 A N 1.269 123.812 122.820 -0.462 0.000 1.902 339 A HA -0.136 4.193 4.320 0.014 0.000 0.217 339 A C 1.974 179.392 177.584 -0.276 0.000 1.181 339 A CA 1.694 53.271 52.037 -0.766 0.000 0.623 339 A CB -0.705 17.842 19.000 -0.755 0.000 0.818 339 A HN 0.500 nan 8.150 nan 0.000 0.443 340 I N -4.112 116.344 120.570 -0.189 0.000 3.793 340 I HA 0.456 4.635 4.170 0.014 0.000 0.315 340 I C 1.097 177.168 176.117 -0.077 0.000 1.275 340 I CA 0.458 61.676 61.300 -0.136 0.000 1.214 340 I CB -0.392 37.520 38.000 -0.148 0.000 1.018 340 I HN 0.349 nan 8.210 nan 0.000 0.439 341 G N 2.478 111.244 108.800 -0.055 0.000 2.256 341 G HA2 -0.224 3.744 3.960 0.014 0.000 0.272 341 G HA3 -0.224 3.744 3.960 0.014 0.000 0.272 341 G C 0.455 175.348 174.900 -0.011 0.000 1.076 341 G CA 0.341 45.431 45.100 -0.018 0.000 0.882 341 G HN 0.941 nan 8.290 nan 0.000 0.497 342 V N -2.295 117.613 119.914 -0.010 0.000 3.176 342 V HA 0.289 4.418 4.120 0.014 0.000 0.332 342 V C 1.650 177.755 176.094 0.018 0.000 1.414 342 V CA 0.980 63.281 62.300 0.000 0.000 1.133 342 V CB 0.307 32.126 31.823 -0.007 0.000 1.088 342 V HN 0.380 nan 8.190 nan 0.000 0.473 343 D N 2.248 122.665 120.400 0.029 0.000 2.219 343 D HA -0.281 4.368 4.640 0.014 0.000 0.205 343 D C 1.541 177.865 176.300 0.041 0.000 0.970 343 D CA 1.569 55.596 54.000 0.046 0.000 0.851 343 D CB -0.013 40.825 40.800 0.064 0.000 0.943 343 D HN 0.735 nan 8.370 nan 0.000 0.488 344 E N 2.012 122.231 120.200 0.031 0.000 2.114 344 E HA -0.261 4.097 4.350 0.014 0.000 0.199 344 E C 2.001 178.616 176.600 0.025 0.000 1.008 344 E CA 1.716 58.132 56.400 0.026 0.000 0.810 344 E CB -0.433 29.279 29.700 0.019 0.000 0.739 344 E HN 0.547 nan 8.360 nan 0.000 0.456 345 K N -0.335 120.079 120.400 0.024 0.000 2.391 345 K HA 0.299 4.628 4.320 0.014 0.000 0.197 345 K C 0.254 176.872 176.600 0.030 0.000 1.087 345 K CA 0.046 56.347 56.287 0.023 0.000 1.012 345 K CB 0.766 33.276 32.500 0.018 0.000 0.925 345 K HN 0.081 nan 8.250 nan 0.000 0.547 346 L N -0.540 120.704 121.223 0.035 0.000 2.469 346 L HA 0.473 4.821 4.340 0.014 0.000 0.256 346 L C -0.091 176.812 176.870 0.055 0.000 1.006 346 L CA -0.416 54.450 54.840 0.043 0.000 0.832 346 L CB 2.399 44.482 42.059 0.040 0.000 1.421 346 L HN 0.340 nan 8.230 nan 0.000 0.410 347 G N 1.211 110.049 108.800 0.064 0.000 2.131 347 G HA2 -0.170 3.798 3.960 0.014 0.000 0.201 347 G HA3 -0.170 3.798 3.960 0.014 0.000 0.201 347 G C -0.259 174.687 174.900 0.077 0.000 1.000 347 G CA -0.118 45.028 45.100 0.077 0.000 0.680 347 G HN 0.586 nan 8.290 nan 0.000 0.514 348 R N -0.851 119.690 120.500 0.069 0.000 2.633 348 R HA 0.446 4.794 4.340 0.014 0.000 0.255 348 R C -0.750 175.583 176.300 0.055 0.000 1.106 348 R CA -0.939 55.200 56.100 0.065 0.000 0.959 348 R CB 0.966 31.302 30.300 0.060 0.000 1.259 348 R HN 0.134 nan 8.270 nan 0.000 0.453 349 I N 3.862 124.464 120.570 0.054 0.000 2.276 349 I HA 0.298 4.476 4.170 0.014 0.000 0.290 349 I C -0.274 175.858 176.117 0.025 0.000 1.109 349 I CA -0.113 61.211 61.300 0.039 0.000 1.229 349 I CB 0.656 38.681 38.000 0.041 0.000 1.452 349 I HN 0.347 nan 8.210 nan 0.000 0.497 350 K N 5.609 126.022 120.400 0.022 0.000 2.546 350 K HA 0.306 4.634 4.320 0.014 0.000 0.264 350 K C -0.603 176.004 176.600 0.012 0.000 0.937 350 K CA -0.898 55.400 56.287 0.018 0.000 0.833 350 K CB 2.101 34.616 32.500 0.024 0.000 1.378 350 K HN 0.227 nan 8.250 nan 0.000 0.432 351 K N 1.525 121.930 120.400 0.008 0.000 2.513 351 K HA -0.121 4.207 4.320 0.014 0.000 0.275 351 K C 0.568 177.171 176.600 0.006 0.000 1.025 351 K CA 2.269 58.558 56.287 0.004 0.000 1.125 351 K CB -0.225 32.277 32.500 0.004 0.000 0.843 351 K HN 0.892 nan 8.250 nan 0.000 0.486 352 G N 3.090 111.892 108.800 0.003 0.000 2.179 352 G HA2 -0.290 3.679 3.960 0.014 0.000 0.260 352 G HA3 -0.290 3.679 3.960 0.014 0.000 0.260 352 G C 0.126 175.032 174.900 0.010 0.000 0.977 352 G CA 0.413 45.516 45.100 0.006 0.000 0.641 352 G HN 0.539 nan 8.290 nan 0.000 0.533 353 M N 0.796 120.404 119.600 0.012 0.000 2.444 353 M HA 0.505 4.994 4.480 0.014 0.000 0.319 353 M C 0.714 177.025 176.300 0.018 0.000 1.183 353 M CA -1.066 54.245 55.300 0.018 0.000 1.032 353 M CB 1.029 33.643 32.600 0.024 0.000 1.569 353 M HN -0.087 nan 8.290 nan 0.000 0.468 354 I N 1.893 122.476 120.570 0.023 0.000 2.752 354 I HA -0.056 4.122 4.170 0.014 0.000 0.289 354 I C 0.727 176.862 176.117 0.031 0.000 1.197 354 I CA 0.244 61.560 61.300 0.027 0.000 1.432 354 I CB 0.248 38.266 38.000 0.030 0.000 1.359 354 I HN 0.747 nan 8.210 nan 0.000 0.571 355 A N 7.114 129.953 122.820 0.033 0.000 3.048 355 A HA 0.149 4.477 4.320 0.014 0.000 0.264 355 A C 0.230 177.848 177.584 0.057 0.000 1.796 355 A CA -0.302 51.758 52.037 0.039 0.000 1.445 355 A CB -1.187 17.832 19.000 0.033 0.000 1.074 355 A HN 0.671 nan 8.150 nan 0.000 0.621 356 N N 1.190 119.920 118.700 0.049 0.000 2.457 356 N HA 0.578 5.327 4.740 0.014 0.000 0.250 356 N C -0.912 174.615 175.510 0.029 0.000 0.982 356 N CA -0.129 52.950 53.050 0.047 0.000 0.941 356 N CB 1.249 39.767 38.487 0.050 0.000 1.120 356 N HN 0.259 nan 8.380 nan 0.000 0.505 357 L N 0.882 122.118 121.223 0.022 0.000 2.350 357 L HA 0.613 4.962 4.340 0.014 0.000 0.260 357 L C 0.312 177.154 176.870 -0.045 0.000 1.015 357 L CA -0.573 54.272 54.840 0.008 0.000 0.821 357 L CB 1.700 43.793 42.059 0.056 0.000 1.370 357 L HN 0.279 nan 8.230 nan 0.000 0.416 358 T N 0.899 115.406 114.554 -0.079 0.000 2.861 358 T HA 0.608 4.967 4.350 0.014 0.000 0.287 358 T C -0.946 173.784 174.700 0.050 0.000 1.003 358 T CA -0.467 61.556 62.100 -0.128 0.000 0.977 358 T CB 2.211 70.784 68.868 -0.493 0.000 0.996 358 T HN 0.446 nan 8.240 nan 0.000 0.448 359 V N 5.350 125.312 119.914 0.079 0.000 2.417 359 V HA 0.932 5.061 4.120 0.014 0.000 0.291 359 V C -1.448 174.747 176.094 0.168 0.000 1.024 359 V CA -0.890 61.463 62.300 0.088 0.000 0.861 359 V CB 0.361 32.231 31.823 0.079 0.000 0.985 359 V HN 0.800 nan 8.190 nan 0.000 0.436 360 F N 3.939 123.883 119.950 -0.011 0.000 2.588 360 F HA 0.855 5.384 4.527 0.002 0.000 0.310 360 F C -0.437 175.317 175.800 -0.076 0.000 1.082 360 F CA -1.026 56.959 58.000 -0.025 0.000 0.929 360 F CB 1.025 40.031 39.000 0.010 0.000 1.254 360 F HN 0.641 nan 8.300 nan 0.000 0.455 361 D N 1.414 121.820 120.400 0.010 0.000 2.414 361 D HA 0.175 4.823 4.640 0.014 0.000 0.259 361 D C 1.067 177.278 176.300 -0.148 0.000 1.269 361 D CA -0.502 53.444 54.000 -0.090 0.000 1.028 361 D CB 0.515 41.303 40.800 -0.019 0.000 1.093 361 D HN 0.775 nan 8.370 nan 0.000 0.545 362 R N -1.110 119.306 120.500 -0.140 0.000 2.241 362 R HA -0.015 4.333 4.340 0.014 0.000 0.224 362 R C 0.286 176.510 176.300 -0.127 0.000 1.101 362 R CA 1.085 57.086 56.100 -0.165 0.000 0.995 362 R CB -0.413 29.843 30.300 -0.075 0.000 0.870 362 R HN 0.279 nan 8.270 nan 0.000 0.463 363 D N -0.033 120.358 120.400 -0.014 0.000 2.340 363 D HA 0.105 4.753 4.640 0.014 0.000 0.217 363 D C -0.445 176.033 176.300 0.297 0.000 1.081 363 D CA -0.025 54.057 54.000 0.137 0.000 0.842 363 D CB 0.149 41.011 40.800 0.103 0.000 0.934 363 D HN 0.134 nan 8.370 nan 0.000 0.511 364 F N 0.140 120.187 119.950 0.163 0.000 3.057 364 F HA -0.266 4.255 4.527 -0.009 0.000 0.287 364 F C 0.125 175.995 175.800 0.116 0.000 0.834 364 F CA 0.125 58.215 58.000 0.150 0.000 1.147 364 F CB -2.022 36.982 39.000 0.006 0.000 1.245 364 F HN -0.002 nan 8.300 nan 0.000 0.509 365 N N 1.338 120.170 118.700 0.220 0.000 2.408 365 N HA 0.339 5.087 4.740 0.014 0.000 0.257 365 N C 0.055 175.669 175.510 0.173 0.000 1.064 365 N CA -0.232 52.913 53.050 0.159 0.000 0.952 365 N CB 1.484 40.034 38.487 0.105 0.000 1.093 365 N HN -0.036 nan 8.380 nan 0.000 0.490 366 V N 3.479 123.489 119.914 0.159 0.000 2.557 366 V HA -0.079 4.049 4.120 0.014 0.000 0.301 366 V C 1.572 177.709 176.094 0.072 0.000 1.026 366 V CA 0.559 62.938 62.300 0.132 0.000 1.137 366 V CB 0.344 32.211 31.823 0.072 0.000 0.917 366 V HN 0.534 nan 8.190 nan 0.000 0.484 367 K N 2.981 123.419 120.400 0.064 0.000 2.370 367 K HA 0.563 4.892 4.320 0.014 0.000 0.194 367 K C 0.334 176.922 176.600 -0.020 0.000 1.070 367 K CA 0.917 57.223 56.287 0.031 0.000 0.998 367 K CB 1.057 33.586 32.500 0.048 0.000 0.911 367 K HN 0.840 nan 8.250 nan 0.000 0.533 368 A N 0.305 123.098 122.820 -0.045 0.000 2.452 368 A HA 0.493 4.821 4.320 0.014 0.000 0.294 368 A C -0.857 176.648 177.584 -0.132 0.000 1.010 368 A CA -0.382 51.557 52.037 -0.164 0.000 0.613 368 A CB 0.506 19.335 19.000 -0.284 0.000 1.363 368 A HN 0.097 nan 8.150 nan 0.000 0.463 369 T N -2.535 111.902 114.554 -0.196 0.000 2.696 369 T HA 0.810 5.169 4.350 0.014 0.000 0.291 369 T C -1.165 173.495 174.700 -0.066 0.000 1.095 369 T CA -0.554 61.479 62.100 -0.111 0.000 1.026 369 T CB 1.320 70.112 68.868 -0.126 0.000 1.390 369 T HN 1.647 nan 8.240 nan 0.000 0.513 370 V N 0.797 120.724 119.914 0.021 0.000 2.668 370 V HA 0.634 4.763 4.120 0.014 0.000 0.304 370 V C -1.013 175.125 176.094 0.074 0.000 1.071 370 V CA -0.706 61.655 62.300 0.102 0.000 0.894 370 V CB 1.818 33.761 31.823 0.200 0.000 1.008 370 V HN 0.913 nan 8.190 nan 0.000 0.425 371 V N 4.519 124.483 119.914 0.084 0.000 2.531 371 V HA 0.492 4.621 4.120 0.014 0.000 0.301 371 V C 0.562 176.715 176.094 0.097 0.000 1.034 371 V CA -0.853 61.503 62.300 0.093 0.000 0.865 371 V CB 1.709 33.606 31.823 0.124 0.000 0.995 371 V HN 0.962 nan 8.190 nan 0.000 0.424 372 N N 3.907 122.659 118.700 0.086 0.000 2.701 372 N HA -0.256 4.492 4.740 0.014 0.000 0.250 372 N C 1.187 176.753 175.510 0.094 0.000 1.046 372 N CA 1.523 54.620 53.050 0.078 0.000 0.733 372 N CB -0.679 37.851 38.487 0.073 0.000 0.973 372 N HN 1.512 nan 8.380 nan 0.000 0.541 373 G N -1.416 107.454 108.800 0.117 0.000 2.195 373 G HA2 -0.299 3.670 3.960 0.014 0.000 0.224 373 G HA3 -0.299 3.670 3.960 0.014 0.000 0.224 373 G C -0.102 174.946 174.900 0.248 0.000 0.990 373 G CA 0.226 45.425 45.100 0.166 0.000 0.639 373 G HN 0.429 nan 8.290 nan 0.000 0.514 374 Q N 0.050 119.958 119.800 0.180 0.000 2.368 374 Q HA 0.612 4.961 4.340 0.014 0.000 0.256 374 Q C -0.508 175.588 176.000 0.161 0.000 0.980 374 Q CA -0.902 54.992 55.803 0.152 0.000 0.887 374 Q CB 0.489 29.284 28.738 0.094 0.000 1.221 374 Q HN 0.402 nan 8.270 nan 0.000 0.458 375 Y N 2.893 123.214 120.300 0.035 0.000 2.402 375 Y HA 0.209 4.767 4.550 0.013 0.000 0.333 375 Y C -0.499 175.387 175.900 -0.023 0.000 1.076 375 Y CA 0.223 58.329 58.100 0.010 0.000 1.299 375 Y CB 0.626 39.059 38.460 -0.045 0.000 1.197 375 Y HN 0.519 nan 8.280 nan 0.000 0.517 376 E N 5.620 125.515 120.200 -0.509 0.000 2.265 376 E HA 0.196 4.554 4.350 0.014 0.000 0.262 376 E C -1.176 175.101 176.600 -0.538 0.000 0.889 376 E CA -0.873 55.277 56.400 -0.417 0.000 0.789 376 E CB 1.639 31.221 29.700 -0.197 0.000 1.221 376 E HN 0.657 nan 8.360 nan 0.000 0.414 377 Q N 1.712 121.224 119.800 -0.480 0.000 2.454 377 Q HA 0.132 4.481 4.340 0.014 0.000 0.247 377 Q C 0.052 175.940 176.000 -0.187 0.000 1.028 377 Q CA 0.233 55.845 55.803 -0.319 0.000 0.910 377 Q CB 0.794 29.441 28.738 -0.151 0.000 1.276 377 Q HN 0.461 nan 8.270 nan 0.000 0.489 378 N N 0.000 118.623 118.700 -0.129 0.000 1.763 378 N HA 0.000 4.748 4.740 0.014 0.000 0.220 378 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 378 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 378 N HN 0.000 nan 8.380 nan 0.000 0.667