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 1q1r_1_B DATA FIRST_RESID 2 DATA SEQUENCE NANDNVVIVG TGLAGVEVAF GLRASGWEGN IRLVGDATVI PHHLPPLSKA DATA SEQUENCE YLAGKATAES LYLRTPDAYA AQNIQLLGGT QVTAINRDRQ QVILSDGRAL DATA SEQUENCE DYDRLVLATG GRPRPLPVAS GAVGKANNFR YLRTLEDAEC IRRQLIADNR DATA SEQUENCE LVVIGGGYIG LEVAATAIKA NMHVTLLDTA ARVLERVTAP PVSAFYEHLH DATA SEQUENCE REAGVDIRTG TQVCGFEMST DQQKVTAVLC EDGTRLPADL VIAGIGLIPN DATA SEQUENCE CELASAAGLQ VDNGIVINEH MQTSDPLIMA VGDCARFHSQ LYDRWVRIES DATA SEQUENCE VPNALEQARK IAAILCGKVP RDEAAPWFWS DQYEIGLKMV GLSEGYDRII DATA SEQUENCE VRGSLAQPDF SVFYLQGDRV LAVDTVNRPV EFNQSKQIIT DRLPVEPNLL DATA SEQUENCE GDESVPLKEI IAAAKAELSS A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.146 175.510 -0.607 0.000 1.280 2 N CA 0.000 52.786 53.050 -0.439 0.000 0.885 2 N CB 0.000 38.315 38.487 -0.287 0.000 1.341 3 A N 0.618 123.220 122.820 -0.363 0.000 2.337 3 A HA 0.078 4.398 4.320 0.000 0.000 0.227 3 A C 1.217 178.678 177.584 -0.204 0.000 1.259 3 A CA 0.467 52.320 52.037 -0.307 0.000 0.870 3 A CB -0.289 18.594 19.000 -0.195 0.000 0.927 3 A HN 0.628 nan 8.150 nan 0.000 0.497 4 N N -0.218 118.373 118.700 -0.182 0.000 2.380 4 N HA -0.005 4.735 4.740 0.000 0.000 0.227 4 N C -0.996 174.495 175.510 -0.032 0.000 1.139 4 N CA 0.065 53.064 53.050 -0.085 0.000 0.843 4 N CB 0.351 38.801 38.487 -0.062 0.000 1.327 4 N HN 0.257 nan 8.380 nan 0.000 0.470 5 D N 1.825 122.197 120.400 -0.047 0.000 2.458 5 D HA 0.111 4.751 4.640 0.000 0.000 0.243 5 D C -0.393 176.080 176.300 0.288 0.000 1.146 5 D CA 0.548 54.613 54.000 0.109 0.000 0.877 5 D CB 0.321 41.212 40.800 0.151 0.000 1.176 5 D HN 0.142 nan 8.370 nan 0.000 0.461 6 N N 1.191 120.054 118.700 0.271 0.000 2.438 6 N HA 0.317 5.057 4.740 0.000 0.000 0.282 6 N C -0.894 174.779 175.510 0.273 0.000 1.037 6 N CA -0.474 52.745 53.050 0.281 0.000 0.942 6 N CB 1.636 40.224 38.487 0.168 0.000 1.136 6 N HN 0.069 nan 8.380 nan 0.000 0.481 7 V N 2.074 122.097 119.914 0.183 0.000 2.435 7 V HA 0.397 4.517 4.120 0.000 0.000 0.290 7 V C 0.014 176.086 176.094 -0.038 0.000 1.030 7 V CA -0.720 61.556 62.300 -0.040 0.000 0.881 7 V CB 1.910 33.493 31.823 -0.400 0.000 0.983 7 V HN 0.299 nan 8.190 nan 0.000 0.445 8 V N 6.474 126.357 119.914 -0.052 0.000 2.409 8 V HA 0.519 4.639 4.120 0.000 0.000 0.291 8 V C -0.322 175.698 176.094 -0.123 0.000 1.020 8 V CA -0.396 61.870 62.300 -0.057 0.000 0.848 8 V CB 1.770 33.591 31.823 -0.003 0.000 0.990 8 V HN 0.677 nan 8.190 nan 0.000 0.430 9 I N 5.122 125.631 120.570 -0.102 0.000 2.362 9 I HA 0.411 4.581 4.170 0.000 0.000 0.289 9 I C -0.406 175.664 176.117 -0.078 0.000 0.994 9 I CA -0.766 60.472 61.300 -0.104 0.000 1.158 9 I CB 1.962 39.905 38.000 -0.095 0.000 1.315 9 I HN 0.269 nan 8.210 nan 0.000 0.451 10 V N 5.771 125.634 119.914 -0.085 0.000 2.348 10 V HA 0.788 4.908 4.120 0.000 0.000 0.270 10 V C 0.498 176.558 176.094 -0.057 0.000 1.037 10 V CA -0.336 61.925 62.300 -0.066 0.000 0.872 10 V CB 0.472 32.253 31.823 -0.070 0.000 1.002 10 V HN 1.055 nan 8.190 nan 0.000 0.464 11 G N 3.373 112.144 108.800 -0.047 0.000 3.187 11 G HA2 0.036 3.996 3.960 0.000 0.000 0.682 11 G HA3 0.036 3.996 3.960 0.000 0.000 0.682 11 G C -0.156 174.720 174.900 -0.041 0.000 1.266 11 G CA -0.317 44.755 45.100 -0.046 0.000 0.902 11 G HN 1.060 nan 8.290 nan 0.000 0.589 12 T N 0.072 114.600 114.554 -0.044 0.000 3.269 12 T HA 0.631 4.981 4.350 0.000 0.000 0.269 12 T C 1.243 175.903 174.700 -0.066 0.000 0.993 12 T CA 0.840 62.919 62.100 -0.037 0.000 0.909 12 T CB 0.733 69.577 68.868 -0.040 0.000 1.115 12 T HN 1.598 nan 8.240 nan 0.000 0.543 13 G N 0.984 109.737 108.800 -0.078 0.000 2.510 13 G HA2 0.474 4.434 3.960 0.000 0.000 0.280 13 G HA3 0.474 4.434 3.960 0.000 0.000 0.280 13 G C 0.780 175.624 174.900 -0.093 0.000 1.386 13 G CA -0.674 44.356 45.100 -0.116 0.000 1.047 13 G HN 0.291 nan 8.290 nan 0.000 0.527 14 L N 0.290 121.451 121.223 -0.103 0.000 2.042 14 L HA -0.040 4.300 4.340 0.000 0.000 0.210 14 L C 2.981 179.822 176.870 -0.048 0.000 1.076 14 L CA 2.833 57.626 54.840 -0.079 0.000 0.749 14 L CB -0.792 41.231 42.059 -0.060 0.000 0.893 14 L HN 0.539 nan 8.230 nan 0.000 0.432 15 A N -0.503 122.287 122.820 -0.051 0.000 1.865 15 A HA -0.096 4.224 4.320 0.000 0.000 0.217 15 A C 2.360 179.923 177.584 -0.035 0.000 1.191 15 A CA 1.762 53.772 52.037 -0.045 0.000 0.623 15 A CB -1.657 17.311 19.000 -0.052 0.000 0.826 15 A HN 0.532 nan 8.150 nan 0.000 0.444 16 G N -0.701 108.079 108.800 -0.034 0.000 2.421 16 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 16 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 16 G C 1.520 176.431 174.900 0.018 0.000 1.171 16 G CA 1.279 46.365 45.100 -0.024 0.000 0.775 16 G HN 0.333 nan 8.290 nan 0.000 0.543 17 V N 0.853 120.799 119.914 0.053 0.000 2.343 17 V HA -0.150 3.970 4.120 0.000 0.000 0.247 17 V C 2.671 178.868 176.094 0.172 0.000 1.051 17 V CA 2.274 64.668 62.300 0.157 0.000 1.036 17 V CB -0.302 31.598 31.823 0.128 0.000 0.654 17 V HN 0.447 nan 8.190 nan 0.000 0.451 18 E N 0.355 120.593 120.200 0.064 0.000 2.077 18 E HA -0.159 4.191 4.350 0.000 0.000 0.193 18 E C 2.045 178.675 176.600 0.050 0.000 0.989 18 E CA 1.430 57.861 56.400 0.053 0.000 0.800 18 E CB -0.378 29.327 29.700 0.007 0.000 0.746 18 E HN 0.345 nan 8.360 nan 0.000 0.452 19 V N 0.811 120.728 119.914 0.005 0.000 2.343 19 V HA -0.279 3.841 4.120 0.000 0.000 0.247 19 V C 2.353 178.410 176.094 -0.063 0.000 1.051 19 V CA 1.821 64.094 62.300 -0.044 0.000 1.036 19 V CB -1.014 30.760 31.823 -0.082 0.000 0.654 19 V HN 0.453 nan 8.190 nan 0.000 0.451 20 A N -0.262 122.533 122.820 -0.043 0.000 1.851 20 A HA -0.221 4.099 4.320 0.000 0.000 0.216 20 A C 2.017 179.492 177.584 -0.181 0.000 1.195 20 A CA 2.172 54.129 52.037 -0.132 0.000 0.622 20 A CB -0.823 18.105 19.000 -0.121 0.000 0.831 20 A HN 0.479 nan 8.150 nan 0.000 0.444 21 F N 0.220 120.114 119.950 -0.093 0.000 2.325 21 F HA 0.073 4.600 4.527 0.000 0.000 0.299 21 F C 2.593 178.362 175.800 -0.052 0.000 1.090 21 F CA 0.786 58.733 58.000 -0.088 0.000 1.392 21 F CB -0.663 38.263 39.000 -0.123 0.000 1.053 21 F HN 0.289 nan 8.300 nan 0.000 0.521 22 G N 0.054 108.921 108.800 0.112 0.000 2.402 22 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 22 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 22 G C 1.668 176.589 174.900 0.034 0.000 1.162 22 G CA 0.499 45.635 45.100 0.061 0.000 0.777 22 G HN 0.148 nan 8.290 nan 0.000 0.539 23 L N 0.551 121.763 121.223 -0.019 0.000 1.990 23 L HA -0.025 4.315 4.340 0.000 0.000 0.213 23 L C 2.815 179.741 176.870 0.093 0.000 1.072 23 L CA 1.726 56.550 54.840 -0.025 0.000 0.755 23 L CB -0.815 41.106 42.059 -0.231 0.000 0.889 23 L HN 0.136 nan 8.230 nan 0.000 0.432 24 R N -0.492 120.035 120.500 0.045 0.000 2.096 24 R HA -0.036 4.304 4.340 0.000 0.000 0.235 24 R C 2.124 178.471 176.300 0.079 0.000 1.127 24 R CA 1.460 57.603 56.100 0.072 0.000 0.968 24 R CB -0.728 29.558 30.300 -0.024 0.000 0.861 24 R HN 0.403 nan 8.270 nan 0.000 0.440 25 A N -1.089 121.777 122.820 0.076 0.000 2.015 25 A HA -0.029 4.291 4.320 0.000 0.000 0.219 25 A C 1.826 179.451 177.584 0.069 0.000 1.163 25 A CA 1.610 53.691 52.037 0.074 0.000 0.646 25 A CB -0.245 18.801 19.000 0.077 0.000 0.806 25 A HN 0.297 nan 8.150 nan 0.000 0.448 26 S N -1.551 114.198 115.700 0.082 0.000 2.634 26 S HA 0.380 4.850 4.470 0.000 0.000 0.221 26 S C 1.309 175.968 174.600 0.099 0.000 0.952 26 S CA 0.730 58.980 58.200 0.084 0.000 0.930 26 S CB 0.068 63.319 63.200 0.085 0.000 0.780 26 S HN 1.481 nan 8.310 nan 0.000 0.498 27 G N 0.948 109.810 108.800 0.103 0.000 2.176 27 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 27 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 27 G C -0.016 174.947 174.900 0.104 0.000 0.986 27 G CA -0.288 44.861 45.100 0.082 0.000 0.643 27 G HN 0.549 nan 8.290 nan 0.000 0.522 28 W N 1.718 123.011 121.300 -0.011 0.000 2.343 28 W HA 0.345 5.005 4.660 0.000 0.000 0.337 28 W C 0.555 177.063 176.519 -0.019 0.000 1.320 28 W CA 1.121 58.457 57.345 -0.015 0.000 1.290 28 W CB 0.342 29.790 29.460 -0.020 0.000 1.206 28 W HN 0.405 nan 8.180 nan 0.000 0.565 29 E N 2.931 122.803 120.200 -0.547 0.000 2.490 29 E HA 0.116 4.466 4.350 0.000 0.000 0.209 29 E C 1.310 177.703 176.600 -0.345 0.000 0.971 29 E CA -0.108 56.096 56.400 -0.327 0.000 0.988 29 E CB 0.534 30.079 29.700 -0.259 0.000 1.029 29 E HN 0.524 nan 8.360 nan 0.000 0.496 30 G N 1.034 109.398 108.800 -0.727 0.000 2.570 30 G HA2 0.033 3.993 3.960 0.000 0.000 0.276 30 G HA3 0.033 3.993 3.960 0.000 0.000 0.276 30 G C 0.138 175.180 174.900 0.237 0.000 1.346 30 G CA -0.531 44.453 45.100 -0.194 0.000 1.034 30 G HN 0.007 nan 8.290 nan 0.000 0.512 31 N N -0.782 118.073 118.700 0.258 0.000 2.513 31 N HA 0.316 5.056 4.740 0.000 0.000 0.274 31 N C -0.522 175.136 175.510 0.247 0.000 1.189 31 N CA 0.128 53.302 53.050 0.206 0.000 0.975 31 N CB 1.678 40.237 38.487 0.120 0.000 1.157 31 N HN 0.240 nan 8.380 nan 0.000 0.465 32 I N 1.580 122.220 120.570 0.117 0.000 2.439 32 I HA 0.305 4.475 4.170 0.000 0.000 0.285 32 I C -0.058 176.053 176.117 -0.009 0.000 1.021 32 I CA -0.487 60.819 61.300 0.011 0.000 1.091 32 I CB 1.628 39.589 38.000 -0.065 0.000 1.242 32 I HN 0.145 nan 8.210 nan 0.000 0.439 33 R N 6.331 126.821 120.500 -0.016 0.000 2.393 33 R HA 0.623 4.963 4.340 0.000 0.000 0.315 33 R C -1.159 175.124 176.300 -0.028 0.000 0.952 33 R CA -0.766 55.328 56.100 -0.011 0.000 0.842 33 R CB 2.132 32.437 30.300 0.008 0.000 1.163 33 R HN 0.515 nan 8.270 nan 0.000 0.450 34 L N 4.211 125.423 121.223 -0.019 0.000 2.265 34 L HA 0.454 4.794 4.340 0.000 0.000 0.289 34 L C -0.831 176.023 176.870 -0.026 0.000 1.033 34 L CA -0.834 53.996 54.840 -0.017 0.000 0.814 34 L CB 1.724 43.797 42.059 0.024 0.000 1.203 34 L HN 0.321 nan 8.230 nan 0.000 0.423 35 V N 3.080 122.975 119.914 -0.031 0.000 2.444 35 V HA 0.742 4.862 4.120 0.000 0.000 0.294 35 V C 0.278 176.351 176.094 -0.035 0.000 1.022 35 V CA -0.515 61.766 62.300 -0.032 0.000 0.850 35 V CB 1.515 33.323 31.823 -0.025 0.000 0.992 35 V HN 0.835 nan 8.190 nan 0.000 0.426 36 G N 2.201 110.979 108.800 -0.038 0.000 2.620 36 G HA2 0.546 4.506 3.960 0.000 0.000 0.301 36 G HA3 0.546 4.506 3.960 0.000 0.000 0.301 36 G C 0.087 174.967 174.900 -0.033 0.000 1.347 36 G CA -0.348 44.730 45.100 -0.038 0.000 0.971 36 G HN 0.663 nan 8.290 nan 0.000 0.488 37 D N 0.570 120.953 120.400 -0.028 0.000 2.269 37 D HA 0.112 4.752 4.640 0.000 0.000 0.208 37 D C 1.448 177.737 176.300 -0.018 0.000 0.963 37 D CA 0.597 54.584 54.000 -0.022 0.000 0.864 37 D CB -0.117 40.672 40.800 -0.020 0.000 0.936 37 D HN 0.552 nan 8.370 nan 0.000 0.505 38 A N 0.022 122.830 122.820 -0.019 0.000 2.445 38 A HA 0.357 4.677 4.320 0.000 0.000 0.242 38 A C 1.264 178.841 177.584 -0.012 0.000 1.075 38 A CA 0.047 52.080 52.037 -0.006 0.000 0.777 38 A CB 0.467 19.467 19.000 -0.001 0.000 1.013 38 A HN 0.128 nan 8.150 nan 0.000 0.493 39 T N 1.087 115.640 114.554 -0.002 0.000 2.976 39 T HA 0.070 4.420 4.350 0.000 0.000 0.257 39 T C 1.197 175.887 174.700 -0.018 0.000 1.051 39 T CA 0.851 62.943 62.100 -0.014 0.000 1.141 39 T CB -0.684 68.180 68.868 -0.007 0.000 0.881 39 T HN 0.999 nan 8.240 nan 0.000 0.461 40 V N 1.045 120.967 119.914 0.013 0.000 3.549 40 V HA 0.129 4.249 4.120 0.000 0.000 0.300 40 V C 0.425 176.515 176.094 -0.007 0.000 1.154 40 V CA -0.818 61.500 62.300 0.029 0.000 1.268 40 V CB -0.113 31.776 31.823 0.110 0.000 1.054 40 V HN 0.281 nan 8.190 nan 0.000 0.501 41 I N 3.046 123.599 120.570 -0.029 0.000 2.471 41 I HA 0.277 4.447 4.170 0.000 0.000 0.286 41 I C -1.985 174.135 176.117 0.005 0.000 1.079 41 I CA -1.557 59.655 61.300 -0.147 0.000 1.398 41 I CB 0.685 38.442 38.000 -0.405 0.000 1.403 41 I HN 0.570 nan 8.210 nan 0.000 0.530 42 P HA -0.071 nan 4.420 nan 0.000 0.261 42 P C -0.936 176.379 177.300 0.026 0.000 1.165 42 P CA 0.783 63.865 63.100 -0.029 0.000 0.759 42 P CB 0.190 31.906 31.700 0.026 0.000 0.772 43 H N 0.863 119.917 119.070 -0.026 0.000 2.985 43 H HA 0.390 4.946 4.556 0.000 0.000 0.360 43 H C -0.404 174.872 175.328 -0.087 0.000 1.221 43 H CA -0.863 55.167 56.048 -0.030 0.000 1.121 43 H CB 0.814 30.595 29.762 0.031 0.000 1.854 43 H HN 0.413 nan 8.280 nan 0.000 0.551 44 H N 0.902 120.043 119.070 0.118 0.000 2.771 44 H HA 0.095 4.651 4.556 0.000 0.000 0.364 44 H C 1.073 176.471 175.328 0.116 0.000 1.133 44 H CA 0.135 56.223 56.048 0.068 0.000 1.423 44 H CB 2.021 31.833 29.762 0.083 0.000 1.425 44 H HN 0.493 nan 8.280 nan 0.000 0.606 45 L N 2.286 123.615 121.223 0.178 0.000 2.388 45 L HA 0.059 4.399 4.340 0.000 0.000 0.209 45 L C -0.718 176.210 176.870 0.097 0.000 1.061 45 L CA -0.187 54.726 54.840 0.122 0.000 0.834 45 L CB -1.085 40.991 42.059 0.028 0.000 1.029 45 L HN 0.394 nan 8.230 nan 0.000 0.473 46 P HA -0.152 nan 4.420 nan 0.000 0.217 46 P C -1.454 175.908 177.300 0.104 0.000 1.151 46 P CA 1.681 64.815 63.100 0.056 0.000 0.849 46 P CB -0.951 30.831 31.700 0.138 0.000 0.787 47 P HA -0.064 nan 4.420 nan 0.000 0.226 47 P C 1.165 178.565 177.300 0.166 0.000 1.153 47 P CA 0.962 64.146 63.100 0.140 0.000 0.777 47 P CB -0.502 31.272 31.700 0.123 0.000 0.794 48 L N -0.905 120.403 121.223 0.142 0.000 2.456 48 L HA -0.069 4.271 4.340 0.000 0.000 0.224 48 L C 1.415 178.352 176.870 0.111 0.000 1.148 48 L CA 1.525 56.459 54.840 0.157 0.000 0.825 48 L CB -0.720 41.412 42.059 0.122 0.000 0.937 48 L HN 0.150 nan 8.230 nan 0.000 0.450 49 S N -3.026 112.721 115.700 0.079 0.000 2.819 49 S HA 0.279 4.749 4.470 0.000 0.000 0.249 49 S C 0.525 175.150 174.600 0.043 0.000 1.030 49 S CA -0.719 57.508 58.200 0.044 0.000 1.052 49 S CB 0.616 63.829 63.200 0.023 0.000 1.017 49 S HN 0.277 nan 8.310 nan 0.000 0.576 50 K N 0.704 121.146 120.400 0.070 0.000 2.755 50 K HA 0.702 5.022 4.320 0.000 0.000 0.309 50 K C 1.741 178.381 176.600 0.068 0.000 0.972 50 K CA -0.151 56.175 56.287 0.066 0.000 1.092 50 K CB -0.537 32.020 32.500 0.095 0.000 3.486 50 K HN 0.010 nan 8.250 nan 0.000 1.168 51 A N 0.635 123.505 122.820 0.083 0.000 1.948 51 A HA -0.212 4.108 4.320 0.000 0.000 0.220 51 A C 2.064 179.703 177.584 0.091 0.000 1.177 51 A CA 1.809 53.889 52.037 0.072 0.000 0.636 51 A CB -0.806 18.238 19.000 0.073 0.000 0.815 51 A HN 0.564 nan 8.150 nan 0.000 0.449 52 Y N -0.647 119.658 120.300 0.008 0.000 2.263 52 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 52 Y C 1.982 177.879 175.900 -0.006 0.000 1.130 52 Y CA 1.426 59.525 58.100 -0.001 0.000 1.179 52 Y CB -0.222 38.239 38.460 0.002 0.000 0.998 52 Y HN 0.248 nan 8.280 nan 0.000 0.532 53 L N 0.220 121.473 121.223 0.051 0.000 2.191 53 L HA -0.030 4.310 4.340 0.000 0.000 0.212 53 L C 2.176 178.997 176.870 -0.081 0.000 1.103 53 L CA 1.913 56.738 54.840 -0.026 0.000 0.769 53 L CB -0.897 41.176 42.059 0.023 0.000 0.908 53 L HN 0.215 nan 8.230 nan 0.000 0.438 54 A N -1.078 121.706 122.820 -0.060 0.000 2.238 54 A HA 0.351 4.671 4.320 0.000 0.000 0.208 54 A C 1.698 179.223 177.584 -0.097 0.000 1.177 54 A CA 0.602 52.604 52.037 -0.059 0.000 0.804 54 A CB -0.922 18.062 19.000 -0.026 0.000 0.823 54 A HN 0.741 nan 8.150 nan 0.000 0.482 55 G N -0.468 108.224 108.800 -0.180 0.000 2.160 55 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 55 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 55 G C 0.615 175.435 174.900 -0.134 0.000 1.008 55 G CA 0.807 45.774 45.100 -0.221 0.000 0.724 55 G HN 0.566 nan 8.290 nan 0.000 0.514 56 K N -0.489 119.862 120.400 -0.082 0.000 2.358 56 K HA 0.566 4.886 4.320 0.000 0.000 0.200 56 K C 0.953 177.556 176.600 0.004 0.000 1.030 56 K CA 0.604 56.872 56.287 -0.031 0.000 1.097 56 K CB 0.974 33.465 32.500 -0.014 0.000 0.862 56 K HN 0.589 nan 8.250 nan 0.000 0.534 57 A N 1.262 124.105 122.820 0.039 0.000 2.374 57 A HA 0.455 4.775 4.320 0.000 0.000 0.317 57 A C -0.002 177.683 177.584 0.170 0.000 1.094 57 A CA -0.678 51.425 52.037 0.110 0.000 0.765 57 A CB 0.864 19.968 19.000 0.173 0.000 1.268 57 A HN 0.154 nan 8.150 nan 0.000 0.438 58 T N -0.922 113.698 114.554 0.110 0.000 2.882 58 T HA 0.509 4.859 4.350 0.000 0.000 0.287 58 T C 1.279 176.050 174.700 0.118 0.000 1.014 58 T CA 0.108 62.269 62.100 0.101 0.000 1.049 58 T CB 1.277 70.150 68.868 0.008 0.000 1.001 58 T HN 1.357 nan 8.240 nan 0.000 0.525 59 A N 0.930 123.813 122.820 0.105 0.000 1.930 59 A HA -0.063 4.257 4.320 0.000 0.000 0.217 59 A C 2.247 179.605 177.584 -0.377 0.000 1.175 59 A CA 1.570 53.564 52.037 -0.071 0.000 0.627 59 A CB -1.001 18.012 19.000 0.022 0.000 0.815 59 A HN 1.044 nan 8.150 nan 0.000 0.443 60 E N 0.541 120.481 120.200 -0.434 0.000 2.268 60 E HA -0.150 4.200 4.350 0.000 0.000 0.195 60 E C 1.737 177.928 176.600 -0.681 0.000 0.995 60 E CA 1.430 57.270 56.400 -0.933 0.000 0.836 60 E CB -0.453 28.965 29.700 -0.471 0.000 0.763 60 E HN 0.617 nan 8.360 nan 0.000 0.491 61 S N 0.951 116.471 115.700 -0.300 0.000 2.474 61 S HA -0.042 4.428 4.470 0.000 0.000 0.235 61 S C 1.929 176.487 174.600 -0.070 0.000 0.997 61 S CA 0.538 58.658 58.200 -0.135 0.000 0.949 61 S CB -0.450 62.719 63.200 -0.051 0.000 0.766 61 S HN 0.337 nan 8.310 nan 0.000 0.517 62 L N -0.299 120.833 121.223 -0.153 0.000 2.313 62 L HA 0.162 4.502 4.340 0.000 0.000 0.214 62 L C 0.559 177.576 176.870 0.245 0.000 1.119 62 L CA 0.036 54.892 54.840 0.026 0.000 0.809 62 L CB -0.624 41.331 42.059 -0.175 0.000 0.933 62 L HN 0.343 nan 8.230 nan 0.000 0.449 63 Y N 0.665 121.020 120.300 0.091 0.000 2.810 63 Y HA -0.141 4.409 4.550 0.000 0.000 0.332 63 Y C 1.560 177.444 175.900 -0.027 0.000 1.243 63 Y CA -0.801 57.331 58.100 0.054 0.000 1.537 63 Y CB 0.605 39.098 38.460 0.056 0.000 1.265 63 Y HN 0.074 nan 8.280 nan 0.000 0.572 64 L N 2.894 124.110 121.223 -0.013 0.000 2.072 64 L HA -0.061 4.279 4.340 0.000 0.000 0.205 64 L C 0.705 177.477 176.870 -0.163 0.000 1.079 64 L CA 1.258 55.925 54.840 -0.288 0.000 0.752 64 L CB -0.193 41.691 42.059 -0.292 0.000 0.906 64 L HN 0.590 nan 8.230 nan 0.000 0.436 65 R N -0.567 119.877 120.500 -0.092 0.000 2.698 65 R HA 0.288 4.628 4.340 0.000 0.000 0.275 65 R C -0.543 175.786 176.300 0.047 0.000 1.001 65 R CA -0.457 55.522 56.100 -0.202 0.000 0.896 65 R CB 1.372 31.241 30.300 -0.717 0.000 1.218 65 R HN -0.035 nan 8.270 nan 0.000 0.462 66 T N -1.033 113.555 114.554 0.056 0.000 2.926 66 T HA 0.128 4.478 4.350 0.000 0.000 0.307 66 T C -1.707 173.099 174.700 0.176 0.000 1.059 66 T CA -1.016 61.169 62.100 0.142 0.000 1.122 66 T CB 0.800 69.743 68.868 0.124 0.000 0.972 66 T HN 0.181 nan 8.240 nan 0.000 0.545 67 P HA -0.132 nan 4.420 nan 0.000 0.216 67 P C 1.134 178.574 177.300 0.232 0.000 1.153 67 P CA 1.477 64.664 63.100 0.146 0.000 0.858 67 P CB -0.113 31.573 31.700 -0.023 0.000 0.789 68 D N -0.707 119.785 120.400 0.153 0.000 2.310 68 D HA -0.094 4.546 4.640 0.000 0.000 0.212 68 D C 1.705 178.102 176.300 0.162 0.000 0.965 68 D CA 1.043 55.124 54.000 0.135 0.000 0.879 68 D CB -1.036 39.819 40.800 0.091 0.000 0.921 68 D HN 0.102 nan 8.370 nan 0.000 0.510 69 A N -0.081 122.847 122.820 0.179 0.000 1.933 69 A HA -0.155 4.165 4.320 0.000 0.000 0.218 69 A C 1.839 179.557 177.584 0.222 0.000 1.175 69 A CA 1.066 53.202 52.037 0.165 0.000 0.628 69 A CB -1.120 17.905 19.000 0.041 0.000 0.814 69 A HN 0.330 nan 8.150 nan 0.000 0.444 70 Y N -0.083 120.368 120.300 0.250 0.000 2.181 70 Y HA -0.095 4.455 4.550 0.000 0.000 0.288 70 Y C 2.917 178.824 175.900 0.011 0.000 1.146 70 Y CA 1.048 59.215 58.100 0.113 0.000 1.164 70 Y CB -0.611 37.898 38.460 0.082 0.000 0.982 70 Y HN 0.320 nan 8.280 nan 0.000 0.515 71 A N 0.061 122.999 122.820 0.197 0.000 1.873 71 A HA -0.071 4.249 4.320 0.000 0.000 0.215 71 A C 2.424 180.049 177.584 0.068 0.000 1.186 71 A CA 1.613 53.711 52.037 0.102 0.000 0.616 71 A CB -1.260 17.792 19.000 0.087 0.000 0.823 71 A HN 0.388 nan 8.150 nan 0.000 0.442 72 A N -1.386 121.482 122.820 0.079 0.000 2.024 72 A HA -0.143 4.177 4.320 0.000 0.000 0.220 72 A C 1.888 179.494 177.584 0.037 0.000 1.164 72 A CA 1.595 53.668 52.037 0.059 0.000 0.643 72 A CB -0.255 18.788 19.000 0.072 0.000 0.806 72 A HN 0.464 nan 8.150 nan 0.000 0.451 73 Q N -0.652 119.156 119.800 0.013 0.000 2.247 73 Q HA 0.094 4.434 4.340 0.000 0.000 0.204 73 Q C -0.303 175.653 176.000 -0.074 0.000 0.872 73 Q CA -0.106 55.666 55.803 -0.051 0.000 0.951 73 Q CB 0.085 28.726 28.738 -0.162 0.000 1.099 73 Q HN 0.676 nan 8.270 nan 0.000 0.501 74 N N 0.734 119.417 118.700 -0.029 0.000 2.735 74 N HA -0.194 4.546 4.740 0.000 0.000 0.248 74 N C -0.832 174.658 175.510 -0.035 0.000 1.083 74 N CA 0.594 53.636 53.050 -0.013 0.000 0.703 74 N CB -1.183 37.307 38.487 0.004 0.000 1.005 74 N HN 0.339 nan 8.380 nan 0.000 0.550 75 I N 1.486 122.012 120.570 -0.073 0.000 2.312 75 I HA 0.101 4.271 4.170 0.000 0.000 0.290 75 I C 0.621 176.752 176.117 0.023 0.000 1.008 75 I CA -0.398 60.849 61.300 -0.089 0.000 1.226 75 I CB 1.171 38.991 38.000 -0.299 0.000 1.371 75 I HN -0.128 nan 8.210 nan 0.000 0.468 76 Q N 5.768 125.574 119.800 0.011 0.000 2.295 76 Q HA 0.341 4.681 4.340 0.000 0.000 0.259 76 Q C -0.852 175.148 176.000 0.000 0.000 0.976 76 Q CA -0.547 55.263 55.803 0.011 0.000 0.923 76 Q CB 1.703 30.445 28.738 0.006 0.000 1.185 76 Q HN 0.391 nan 8.270 nan 0.000 0.410 77 L N 4.982 126.182 121.223 -0.037 0.000 2.276 77 L HA 0.354 4.694 4.340 0.000 0.000 0.286 77 L C -1.466 175.346 176.870 -0.096 0.000 1.024 77 L CA -0.147 54.631 54.840 -0.103 0.000 0.826 77 L CB 0.787 42.663 42.059 -0.306 0.000 1.211 77 L HN 0.575 nan 8.230 nan 0.000 0.422 78 L N 6.413 127.595 121.223 -0.068 0.000 2.335 78 L HA 0.565 4.905 4.340 0.000 0.000 0.268 78 L C 0.879 177.714 176.870 -0.058 0.000 1.037 78 L CA -0.445 54.362 54.840 -0.054 0.000 0.895 78 L CB 0.834 42.873 42.059 -0.032 0.000 1.266 78 L HN 0.753 nan 8.230 nan 0.000 0.439 79 G N 0.348 109.105 108.800 -0.071 0.000 2.563 79 G HA2 0.416 4.376 3.960 0.000 0.000 0.283 79 G HA3 0.416 4.376 3.960 0.000 0.000 0.283 79 G C 0.911 175.786 174.900 -0.042 0.000 1.309 79 G CA -0.018 45.045 45.100 -0.063 0.000 1.022 79 G HN 0.780 nan 8.290 nan 0.000 0.501 80 G N -1.578 107.202 108.800 -0.033 0.000 2.337 80 G HA2 -0.174 3.786 3.960 0.000 0.000 0.290 80 G HA3 -0.174 3.786 3.960 0.000 0.000 0.290 80 G C 0.358 175.246 174.900 -0.020 0.000 1.003 80 G CA 0.984 46.071 45.100 -0.023 0.000 0.825 80 G HN 1.017 nan 8.290 nan 0.000 0.509 81 T N -0.095 114.445 114.554 -0.023 0.000 2.847 81 T HA 0.485 4.835 4.350 0.000 0.000 0.291 81 T C -0.154 174.535 174.700 -0.018 0.000 0.998 81 T CA -0.475 61.614 62.100 -0.018 0.000 0.967 81 T CB 1.894 70.750 68.868 -0.019 0.000 0.954 81 T HN 0.385 nan 8.240 nan 0.000 0.441 82 Q N 3.121 122.913 119.800 -0.014 0.000 2.274 82 Q HA 0.441 4.781 4.340 0.000 0.000 0.256 82 Q C -0.827 175.166 176.000 -0.011 0.000 0.927 82 Q CA -0.541 55.254 55.803 -0.014 0.000 0.939 82 Q CB 0.914 29.645 28.738 -0.013 0.000 1.201 82 Q HN 0.442 nan 8.270 nan 0.000 0.426 83 V N 4.505 124.411 119.914 -0.013 0.000 2.408 83 V HA 0.044 4.164 4.120 0.000 0.000 0.267 83 V C 1.313 177.404 176.094 -0.006 0.000 1.047 83 V CA 0.439 62.734 62.300 -0.008 0.000 0.937 83 V CB 0.906 32.721 31.823 -0.014 0.000 0.999 83 V HN 1.042 nan 8.190 nan 0.000 0.472 84 T N 1.656 116.210 114.554 -0.000 0.000 3.051 84 T HA 0.510 4.860 4.350 0.000 0.000 0.255 84 T C 0.503 175.205 174.700 0.004 0.000 1.085 84 T CA 0.556 62.656 62.100 -0.000 0.000 1.109 84 T CB 0.428 69.296 68.868 0.001 0.000 0.921 84 T HN 0.954 nan 8.240 nan 0.000 0.488 85 A N 0.290 123.117 122.820 0.012 0.000 2.612 85 A HA 0.720 5.040 4.320 0.000 0.000 0.293 85 A C -1.726 175.880 177.584 0.036 0.000 1.075 85 A CA -1.029 51.019 52.037 0.019 0.000 0.680 85 A CB 1.009 20.020 19.000 0.018 0.000 1.279 85 A HN 0.364 nan 8.150 nan 0.000 0.411 86 I N 1.169 121.766 120.570 0.044 0.000 2.418 86 I HA 0.292 4.462 4.170 0.000 0.000 0.287 86 I C -0.553 175.618 176.117 0.090 0.000 1.008 86 I CA -0.375 60.975 61.300 0.084 0.000 1.104 86 I CB 1.959 39.997 38.000 0.062 0.000 1.264 86 I HN 0.692 nan 8.210 nan 0.000 0.438 87 N N 6.364 125.133 118.700 0.115 0.000 2.817 87 N HA 0.290 5.030 4.740 0.000 0.000 0.234 87 N C 0.745 176.305 175.510 0.082 0.000 1.066 87 N CA -0.553 52.538 53.050 0.068 0.000 0.926 87 N CB 0.927 39.433 38.487 0.031 0.000 1.176 87 N HN 0.468 nan 8.380 nan 0.000 0.506 88 R N 1.034 121.594 120.500 0.100 0.000 2.105 88 R HA -0.182 4.158 4.340 0.000 0.000 0.239 88 R C 1.035 177.358 176.300 0.039 0.000 1.135 88 R CA 1.907 58.078 56.100 0.117 0.000 0.967 88 R CB -0.270 30.088 30.300 0.096 0.000 0.861 88 R HN 0.640 nan 8.270 nan 0.000 0.442 89 D N 0.644 121.054 120.400 0.017 0.000 2.120 89 D HA -0.214 4.426 4.640 0.000 0.000 0.191 89 D C 1.522 177.799 176.300 -0.039 0.000 0.994 89 D CA 1.196 55.193 54.000 -0.006 0.000 0.838 89 D CB -0.327 40.471 40.800 -0.003 0.000 0.976 89 D HN 0.123 nan 8.370 nan 0.000 0.447 90 R N -0.165 120.303 120.500 -0.053 0.000 2.313 90 R HA 0.088 4.428 4.340 0.000 0.000 0.199 90 R C 0.120 176.307 176.300 -0.188 0.000 0.958 90 R CA 0.206 56.252 56.100 -0.089 0.000 1.047 90 R CB -0.243 30.019 30.300 -0.063 0.000 0.955 90 R HN 0.309 nan 8.270 nan 0.000 0.481 91 Q N 1.157 120.798 119.800 -0.266 0.000 2.459 91 Q HA -0.204 4.136 4.340 0.000 0.000 0.322 91 Q C -0.929 174.502 176.000 -0.949 0.000 1.427 91 Q CA 0.844 56.203 55.803 -0.740 0.000 0.861 91 Q CB -1.111 27.253 28.738 -0.622 0.000 1.137 91 Q HN 0.573 nan 8.270 nan 0.000 0.394 92 Q N -2.171 117.394 119.800 -0.392 0.000 2.482 92 Q HA 0.742 5.082 4.340 0.000 0.000 0.286 92 Q C -0.767 175.369 176.000 0.227 0.000 1.007 92 Q CA -0.935 54.840 55.803 -0.046 0.000 0.801 92 Q CB 1.949 30.654 28.738 -0.055 0.000 1.455 92 Q HN 0.176 nan 8.270 nan 0.000 0.398 93 V N -0.757 119.299 119.914 0.237 0.000 2.581 93 V HA 0.659 4.779 4.120 0.000 0.000 0.303 93 V C -0.391 175.751 176.094 0.079 0.000 1.041 93 V CA -0.953 61.438 62.300 0.152 0.000 0.907 93 V CB 1.407 33.297 31.823 0.111 0.000 0.994 93 V HN 0.717 nan 8.190 nan 0.000 0.442 94 I N 4.924 125.525 120.570 0.052 0.000 2.331 94 I HA 0.462 4.632 4.170 0.000 0.000 0.292 94 I C 0.233 176.362 176.117 0.020 0.000 0.998 94 I CA -0.459 60.860 61.300 0.031 0.000 1.267 94 I CB 1.149 39.163 38.000 0.023 0.000 1.386 94 I HN 0.614 nan 8.210 nan 0.000 0.476 95 L N 4.311 125.542 121.223 0.015 0.000 2.431 95 L HA 0.332 4.672 4.340 0.000 0.000 0.260 95 L C 1.690 178.562 176.870 0.003 0.000 1.098 95 L CA -0.415 54.429 54.840 0.007 0.000 0.800 95 L CB 0.989 43.051 42.059 0.005 0.000 1.210 95 L HN 0.708 nan 8.230 nan 0.000 0.465 96 S N -0.524 115.175 115.700 -0.001 0.000 2.399 96 S HA -0.184 4.286 4.470 0.000 0.000 0.231 96 S C 1.114 175.713 174.600 -0.001 0.000 1.022 96 S CA 1.102 59.301 58.200 -0.002 0.000 0.983 96 S CB -0.475 62.723 63.200 -0.005 0.000 0.803 96 S HN 0.858 nan 8.310 nan 0.000 0.480 97 D N 0.906 121.305 120.400 -0.001 0.000 2.352 97 D HA 0.199 4.839 4.640 0.000 0.000 0.232 97 D C 1.436 177.736 176.300 0.000 0.000 1.055 97 D CA 0.707 54.706 54.000 -0.001 0.000 0.891 97 D CB -0.700 40.099 40.800 -0.002 0.000 0.897 97 D HN 0.602 nan 8.370 nan 0.000 0.529 98 G N 0.362 109.163 108.800 0.002 0.000 2.284 98 G HA2 -0.341 3.619 3.960 0.000 0.000 0.247 98 G HA3 -0.341 3.619 3.960 0.000 0.000 0.247 98 G C 0.542 175.445 174.900 0.005 0.000 1.012 98 G CA 0.045 45.147 45.100 0.003 0.000 0.618 98 G HN 0.480 nan 8.290 nan 0.000 0.521 99 R N 0.933 121.436 120.500 0.005 0.000 2.756 99 R HA 0.456 4.796 4.340 0.000 0.000 0.264 99 R C 0.427 176.734 176.300 0.012 0.000 1.026 99 R CA 0.791 56.895 56.100 0.007 0.000 1.121 99 R CB 0.399 30.703 30.300 0.006 0.000 0.999 99 R HN 0.723 nan 8.270 nan 0.000 0.449 100 A N 3.753 126.581 122.820 0.013 0.000 2.330 100 A HA 0.482 4.802 4.320 0.000 0.000 0.313 100 A C -0.684 176.915 177.584 0.025 0.000 1.124 100 A CA -0.698 51.351 52.037 0.020 0.000 0.774 100 A CB 0.882 19.888 19.000 0.010 0.000 1.198 100 A HN 0.547 nan 8.150 nan 0.000 0.465 101 L N 2.904 124.155 121.223 0.047 0.000 2.296 101 L HA 0.354 4.694 4.340 0.000 0.000 0.286 101 L C -0.652 176.266 176.870 0.080 0.000 1.023 101 L CA -0.861 54.016 54.840 0.061 0.000 0.812 101 L CB 1.573 43.675 42.059 0.072 0.000 1.223 101 L HN 0.649 nan 8.230 nan 0.000 0.421 102 D N 2.666 123.091 120.400 0.042 0.000 2.302 102 D HA 0.356 4.996 4.640 0.000 0.000 0.248 102 D C -0.893 175.451 176.300 0.074 0.000 1.094 102 D CA 0.294 54.286 54.000 -0.013 0.000 0.897 102 D CB 1.675 42.454 40.800 -0.035 0.000 1.200 102 D HN 0.324 nan 8.370 nan 0.000 0.429 103 Y N -1.580 118.734 120.300 0.023 0.000 2.562 103 Y HA 0.391 4.941 4.550 0.000 0.000 0.345 103 Y C -0.287 175.638 175.900 0.042 0.000 1.045 103 Y CA -1.016 57.102 58.100 0.031 0.000 1.028 103 Y CB 1.358 39.826 38.460 0.015 0.000 1.297 103 Y HN 0.069 nan 8.280 nan 0.000 0.463 104 D N 0.841 121.418 120.400 0.295 0.000 2.422 104 D HA 0.139 4.779 4.640 0.000 0.000 0.218 104 D C -0.151 176.336 176.300 0.312 0.000 1.047 104 D CA 0.672 54.807 54.000 0.225 0.000 0.885 104 D CB 0.611 41.526 40.800 0.191 0.000 1.035 104 D HN 0.368 nan 8.370 nan 0.000 0.502 105 R N 0.836 121.522 120.500 0.311 0.000 2.533 105 R HA 0.439 4.779 4.340 0.000 0.000 0.288 105 R C -1.244 175.024 176.300 -0.052 0.000 1.039 105 R CA -0.765 55.412 56.100 0.128 0.000 0.909 105 R CB 2.162 32.481 30.300 0.033 0.000 1.195 105 R HN -0.006 nan 8.270 nan 0.000 0.438 106 L N 2.296 123.364 121.223 -0.257 0.000 2.346 106 L HA 0.632 4.972 4.340 0.000 0.000 0.276 106 L C -1.140 175.569 176.870 -0.269 0.000 1.006 106 L CA -0.715 53.846 54.840 -0.465 0.000 0.817 106 L CB 2.256 43.719 42.059 -0.994 0.000 1.272 106 L HN 0.346 nan 8.230 nan 0.000 0.421 107 V N 6.097 125.877 119.914 -0.224 0.000 2.483 107 V HA 0.406 4.526 4.120 0.000 0.000 0.297 107 V C -0.322 175.692 176.094 -0.133 0.000 1.027 107 V CA -0.542 61.664 62.300 -0.156 0.000 0.855 107 V CB 1.674 33.409 31.823 -0.146 0.000 0.995 107 V HN 0.573 nan 8.190 nan 0.000 0.424 108 L N 4.608 125.768 121.223 -0.105 0.000 2.270 108 L HA 0.620 4.960 4.340 0.000 0.000 0.286 108 L C 0.677 177.510 176.870 -0.062 0.000 1.059 108 L CA -0.230 54.561 54.840 -0.081 0.000 0.839 108 L CB 1.189 43.208 42.059 -0.067 0.000 1.221 108 L HN 0.754 nan 8.230 nan 0.000 0.431 109 A N 1.307 124.090 122.820 -0.062 0.000 3.154 109 A HA 0.255 4.575 4.320 0.000 0.000 0.310 109 A C 1.251 178.805 177.584 -0.049 0.000 1.093 109 A CA -0.277 51.728 52.037 -0.053 0.000 1.006 109 A CB -0.315 18.652 19.000 -0.056 0.000 1.084 109 A HN 0.737 nan 8.150 nan 0.000 0.549 110 T N -3.095 111.432 114.554 -0.044 0.000 3.118 110 T HA 0.365 4.715 4.350 0.000 0.000 0.260 110 T C 1.458 176.133 174.700 -0.041 0.000 1.139 110 T CA 0.990 63.065 62.100 -0.042 0.000 1.085 110 T CB -0.443 68.403 68.868 -0.037 0.000 0.934 110 T HN 1.809 nan 8.240 nan 0.000 0.518 111 G N 0.858 109.633 108.800 -0.041 0.000 2.582 111 G HA2 0.176 4.136 3.960 0.000 0.000 0.288 111 G HA3 0.176 4.136 3.960 0.000 0.000 0.288 111 G C 0.161 175.037 174.900 -0.041 0.000 1.247 111 G CA -0.082 44.992 45.100 -0.044 0.000 0.972 111 G HN 1.451 nan 8.290 nan 0.000 0.557 112 G N -1.242 107.531 108.800 -0.046 0.000 2.687 112 G HA2 0.866 4.826 3.960 0.000 0.000 0.291 112 G HA3 0.866 4.826 3.960 0.000 0.000 0.291 112 G C -0.713 174.155 174.900 -0.053 0.000 1.420 112 G CA 0.136 45.208 45.100 -0.047 0.000 0.796 112 G HN 1.381 nan 8.290 nan 0.000 0.485 113 R N -0.154 120.309 120.500 -0.062 0.000 2.807 113 R HA 0.675 5.015 4.340 0.000 0.000 0.276 113 R C -2.872 173.365 176.300 -0.104 0.000 0.979 113 R CA -1.883 54.168 56.100 -0.081 0.000 0.928 113 R CB 2.565 32.813 30.300 -0.086 0.000 1.191 113 R HN 0.362 nan 8.270 nan 0.000 0.471 114 P HA -0.041 nan 4.420 nan 0.000 0.268 114 P C -0.824 176.340 177.300 -0.226 0.000 1.204 114 P CA -0.076 62.923 63.100 -0.169 0.000 0.768 114 P CB 0.737 32.301 31.700 -0.227 0.000 0.842 115 R N 4.757 125.194 120.500 -0.105 0.000 2.421 115 R HA 0.201 4.541 4.340 0.000 0.000 0.305 115 R C -2.147 174.121 176.300 -0.053 0.000 1.039 115 R CA -1.443 54.618 56.100 -0.065 0.000 1.003 115 R CB -0.311 29.989 30.300 -0.000 0.000 0.959 115 R HN 0.344 nan 8.270 nan 0.000 0.427 116 P HA -0.023 nan 4.420 nan 0.000 0.271 116 P C -1.038 176.382 177.300 0.200 0.000 1.216 116 P CA -0.404 62.719 63.100 0.038 0.000 0.776 116 P CB 0.559 32.255 31.700 -0.006 0.000 0.881 117 L N 6.983 128.427 121.223 0.369 0.000 2.283 117 L HA 0.325 4.665 4.340 0.000 0.000 0.287 117 L C -1.791 175.186 176.870 0.177 0.000 1.073 117 L CA -2.167 52.832 54.840 0.265 0.000 0.822 117 L CB 0.482 42.736 42.059 0.326 0.000 1.186 117 L HN 0.285 nan 8.230 nan 0.000 0.436 118 P HA -0.246 nan 4.420 nan 0.000 0.217 118 P C 1.585 178.932 177.300 0.079 0.000 1.162 118 P CA 1.303 64.449 63.100 0.078 0.000 0.901 118 P CB 0.135 31.869 31.700 0.057 0.000 0.793 119 V N -1.122 118.858 119.914 0.111 0.000 3.241 119 V HA -0.041 4.079 4.120 0.000 0.000 0.269 119 V C 1.498 177.716 176.094 0.207 0.000 1.151 119 V CA 1.868 64.254 62.300 0.144 0.000 1.158 119 V CB -1.269 30.631 31.823 0.128 0.000 0.764 119 V HN 0.087 nan 8.190 nan 0.000 0.508 120 A N -1.527 121.348 122.820 0.091 0.000 2.535 120 A HA 0.352 4.672 4.320 0.000 0.000 0.273 120 A C 1.729 179.144 177.584 -0.281 0.000 1.267 120 A CA 0.585 52.444 52.037 -0.297 0.000 0.940 120 A CB 0.176 18.794 19.000 -0.636 0.000 1.101 120 A HN 0.425 nan 8.150 nan 0.000 0.521 121 S N 0.023 115.673 115.700 -0.082 0.000 2.631 121 S HA 0.224 4.694 4.470 0.000 0.000 0.217 121 S C 1.338 175.899 174.600 -0.065 0.000 0.958 121 S CA 0.401 58.574 58.200 -0.044 0.000 0.920 121 S CB 0.242 63.447 63.200 0.008 0.000 0.776 121 S HN 0.711 nan 8.310 nan 0.000 0.517 122 G N 1.343 110.082 108.800 -0.102 0.000 3.286 122 G HA2 0.499 4.459 3.960 0.000 0.000 0.173 122 G HA3 0.499 4.459 3.960 0.000 0.000 0.173 122 G C 1.196 176.031 174.900 -0.109 0.000 1.704 122 G CA 0.179 45.231 45.100 -0.080 0.000 1.041 122 G HN 0.311 nan 8.290 nan 0.000 0.561 123 A N -1.121 121.638 122.820 -0.102 0.000 2.015 123 A HA 0.135 4.455 4.320 0.000 0.000 0.219 123 A C 2.497 179.977 177.584 -0.174 0.000 1.163 123 A CA 1.698 53.674 52.037 -0.101 0.000 0.646 123 A CB -0.611 18.348 19.000 -0.069 0.000 0.806 123 A HN 0.361 nan 8.150 nan 0.000 0.448 124 V N 0.092 119.829 119.914 -0.296 0.000 2.287 124 V HA -0.244 3.876 4.120 0.000 0.000 0.248 124 V C 2.795 178.516 176.094 -0.620 0.000 1.053 124 V CA 2.080 64.043 62.300 -0.562 0.000 1.027 124 V CB -1.461 29.770 31.823 -0.986 0.000 0.646 124 V HN 0.600 nan 8.190 nan 0.000 0.447 125 G N -0.697 107.790 108.800 -0.521 0.000 2.501 125 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 125 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 125 G C 1.543 176.450 174.900 0.012 0.000 1.114 125 G CA 0.725 45.684 45.100 -0.234 0.000 0.757 125 G HN 0.528 nan 8.290 nan 0.000 0.559 126 K N 0.007 120.378 120.400 -0.048 0.000 2.353 126 K HA 0.414 4.734 4.320 0.000 0.000 0.195 126 K C 1.153 177.760 176.600 0.012 0.000 1.031 126 K CA -0.001 56.289 56.287 0.005 0.000 1.079 126 K CB 0.703 33.195 32.500 -0.014 0.000 0.857 126 K HN 0.238 nan 8.250 nan 0.000 0.535 127 A N 2.105 124.921 122.820 -0.007 0.000 2.498 127 A HA -0.003 4.317 4.320 0.000 0.000 0.239 127 A C 0.533 178.151 177.584 0.056 0.000 1.068 127 A CA -0.243 51.802 52.037 0.013 0.000 0.766 127 A CB -0.005 18.989 19.000 -0.009 0.000 1.003 127 A HN 0.468 nan 8.150 nan 0.000 0.497 128 N N 1.353 120.074 118.700 0.035 0.000 2.550 128 N HA -0.124 4.616 4.740 0.000 0.000 0.186 128 N C 0.491 176.017 175.510 0.026 0.000 1.110 128 N CA 1.053 54.122 53.050 0.032 0.000 0.912 128 N CB -0.015 38.483 38.487 0.019 0.000 0.968 128 N HN 0.663 nan 8.380 nan 0.000 0.448 129 N N -0.459 118.263 118.700 0.037 0.000 2.234 129 N HA 0.040 4.780 4.740 0.000 0.000 0.227 129 N C -1.050 174.482 175.510 0.037 0.000 1.151 129 N CA -0.610 52.453 53.050 0.023 0.000 0.865 129 N CB -0.312 38.189 38.487 0.024 0.000 1.066 129 N HN 0.264 nan 8.380 nan 0.000 0.515 130 F N 1.177 121.066 119.950 -0.101 0.000 2.518 130 F HA 0.652 5.179 4.527 0.000 0.000 0.323 130 F C -0.801 174.912 175.800 -0.147 0.000 1.129 130 F CA -0.668 57.234 58.000 -0.163 0.000 0.920 130 F CB 1.429 40.279 39.000 -0.250 0.000 1.160 130 F HN -0.191 nan 8.300 nan 0.000 0.440 131 R N 4.508 124.453 120.500 -0.925 0.000 2.680 131 R HA 0.277 4.617 4.340 0.000 0.000 0.269 131 R C -1.788 174.097 176.300 -0.691 0.000 1.026 131 R CA -0.841 54.932 56.100 -0.544 0.000 0.889 131 R CB 1.935 32.101 30.300 -0.223 0.000 1.241 131 R HN 0.725 nan 8.270 nan 0.000 0.463 132 Y N 0.556 120.706 120.300 -0.251 0.000 2.480 132 Y HA 0.513 5.063 4.550 0.000 0.000 0.323 132 Y C 0.325 176.162 175.900 -0.105 0.000 1.267 132 Y CA -0.791 57.212 58.100 -0.161 0.000 1.336 132 Y CB 0.883 39.309 38.460 -0.057 0.000 1.361 132 Y HN 0.296 nan 8.280 nan 0.000 0.518 133 L N 1.887 123.167 121.223 0.096 0.000 2.401 133 L HA 0.488 4.828 4.340 0.000 0.000 0.263 133 L C -0.216 176.687 176.870 0.055 0.000 1.004 133 L CA -0.110 54.759 54.840 0.048 0.000 0.881 133 L CB 0.799 42.865 42.059 0.011 0.000 1.219 133 L HN 0.757 nan 8.230 nan 0.000 0.441 134 R N 1.328 121.864 120.500 0.060 0.000 2.769 134 R HA 0.296 4.636 4.340 0.000 0.000 0.191 134 R C 0.131 176.472 176.300 0.068 0.000 0.881 134 R CA 1.049 57.175 56.100 0.045 0.000 1.133 134 R CB 0.305 30.618 30.300 0.022 0.000 1.607 134 R HN 0.596 nan 8.270 nan 0.000 0.613 135 T N -1.416 113.184 114.554 0.077 0.000 2.936 135 T HA 0.257 4.607 4.350 0.000 0.000 0.282 135 T C 1.069 175.828 174.700 0.098 0.000 1.003 135 T CA -0.497 61.668 62.100 0.108 0.000 1.005 135 T CB 1.225 70.140 68.868 0.078 0.000 1.097 135 T HN 0.046 nan 8.240 nan 0.000 0.532 136 L N 0.500 121.767 121.223 0.074 0.000 2.083 136 L HA 0.053 4.393 4.340 0.000 0.000 0.209 136 L C 2.598 179.474 176.870 0.010 0.000 1.083 136 L CA 1.967 56.759 54.840 -0.080 0.000 0.752 136 L CB -1.094 40.755 42.059 -0.351 0.000 0.899 136 L HN 0.980 nan 8.230 nan 0.000 0.433 137 E N -0.771 119.445 120.200 0.027 0.000 2.077 137 E HA -0.254 4.096 4.350 0.000 0.000 0.193 137 E C 1.689 178.315 176.600 0.043 0.000 0.989 137 E CA 1.488 57.910 56.400 0.037 0.000 0.800 137 E CB -0.028 29.694 29.700 0.036 0.000 0.746 137 E HN 0.556 nan 8.360 nan 0.000 0.452 138 D N 0.275 120.704 120.400 0.049 0.000 2.104 138 D HA -0.191 4.449 4.640 0.000 0.000 0.194 138 D C 1.851 178.173 176.300 0.037 0.000 0.994 138 D CA 1.521 55.546 54.000 0.042 0.000 0.830 138 D CB -0.415 40.417 40.800 0.053 0.000 0.959 138 D HN 0.303 nan 8.370 nan 0.000 0.452 139 A N 1.134 123.992 122.820 0.063 0.000 1.902 139 A HA -0.217 4.103 4.320 0.000 0.000 0.217 139 A C 2.075 179.704 177.584 0.074 0.000 1.181 139 A CA 1.609 53.697 52.037 0.086 0.000 0.623 139 A CB -0.535 18.563 19.000 0.163 0.000 0.818 139 A HN 0.249 nan 8.150 nan 0.000 0.443 140 E N -1.093 119.163 120.200 0.093 0.000 2.107 140 E HA -0.159 4.191 4.350 0.000 0.000 0.191 140 E C 2.077 178.685 176.600 0.013 0.000 0.982 140 E CA 0.945 57.378 56.400 0.056 0.000 0.809 140 E CB -0.414 29.339 29.700 0.089 0.000 0.756 140 E HN 0.706 nan 8.360 nan 0.000 0.459 141 C N 0.921 120.231 119.300 0.017 0.000 2.429 141 C HA -0.103 4.357 4.460 0.000 0.000 0.277 141 C C 2.545 177.527 174.990 -0.013 0.000 1.262 141 C CA 0.482 59.502 59.018 0.003 0.000 1.733 141 C CB -0.860 26.884 27.740 0.007 0.000 2.010 141 C HN 0.335 nan 8.230 nan 0.000 0.483 142 I N 0.280 120.839 120.570 -0.018 0.000 2.202 142 I HA -0.125 4.045 4.170 0.000 0.000 0.242 142 I C 2.983 179.079 176.117 -0.034 0.000 1.091 142 I CA 1.369 62.649 61.300 -0.033 0.000 1.368 142 I CB -0.754 37.223 38.000 -0.038 0.000 1.058 142 I HN 0.317 nan 8.210 nan 0.000 0.410 143 R N 1.519 121.996 120.500 -0.038 0.000 2.096 143 R HA -0.197 4.143 4.340 0.000 0.000 0.240 143 R C 2.317 178.583 176.300 -0.058 0.000 1.139 143 R CA 1.745 57.806 56.100 -0.065 0.000 0.952 143 R CB -0.313 29.917 30.300 -0.118 0.000 0.854 143 R HN 0.349 nan 8.270 nan 0.000 0.436 144 R N -0.021 120.452 120.500 -0.045 0.000 2.193 144 R HA -0.129 4.211 4.340 0.000 0.000 0.229 144 R C 1.728 178.013 176.300 -0.026 0.000 1.110 144 R CA 1.286 57.365 56.100 -0.035 0.000 0.988 144 R CB -0.037 30.249 30.300 -0.023 0.000 0.871 144 R HN 0.461 nan 8.270 nan 0.000 0.458 145 Q N 0.064 119.849 119.800 -0.025 0.000 2.247 145 Q HA 0.182 4.522 4.340 0.000 0.000 0.211 145 Q C -0.097 175.893 176.000 -0.016 0.000 0.861 145 Q CA -0.149 55.643 55.803 -0.018 0.000 0.949 145 Q CB 0.713 29.441 28.738 -0.017 0.000 1.115 145 Q HN 0.239 nan 8.270 nan 0.000 0.507 146 L N 2.282 123.491 121.223 -0.022 0.000 2.415 146 L HA 0.243 4.583 4.340 0.000 0.000 0.269 146 L C -0.426 176.438 176.870 -0.010 0.000 1.244 146 L CA 0.052 54.883 54.840 -0.016 0.000 1.113 146 L CB -0.250 41.794 42.059 -0.025 0.000 1.352 146 L HN 0.122 nan 8.230 nan 0.000 0.433 147 I N 1.898 122.467 120.570 -0.002 0.000 2.354 147 I HA 0.342 4.512 4.170 0.000 0.000 0.292 147 I C 0.859 176.983 176.117 0.011 0.000 0.989 147 I CA -0.471 60.830 61.300 0.002 0.000 1.188 147 I CB 1.708 39.709 38.000 0.001 0.000 1.342 147 I HN 0.439 nan 8.210 nan 0.000 0.457 148 A N 4.497 127.323 122.820 0.010 0.000 2.565 148 A HA 0.065 4.385 4.320 0.000 0.000 0.237 148 A C 0.725 178.323 177.584 0.024 0.000 1.053 148 A CA 0.316 52.364 52.037 0.018 0.000 0.755 148 A CB -0.112 18.895 19.000 0.012 0.000 0.980 148 A HN 0.962 nan 8.150 nan 0.000 0.506 149 D N -0.336 120.086 120.400 0.038 0.000 2.946 149 D HA -0.143 4.497 4.640 0.000 0.000 0.202 149 D C 0.025 176.351 176.300 0.043 0.000 1.068 149 D CA 1.816 55.843 54.000 0.045 0.000 1.011 149 D CB -1.375 39.442 40.800 0.028 0.000 1.105 149 D HN 0.662 nan 8.370 nan 0.000 0.425 150 N N 0.379 119.102 118.700 0.038 0.000 2.445 150 N HA 0.337 5.077 4.740 0.000 0.000 0.264 150 N C 0.139 175.680 175.510 0.052 0.000 1.227 150 N CA 0.062 53.129 53.050 0.028 0.000 0.963 150 N CB 0.610 39.109 38.487 0.019 0.000 1.188 150 N HN 0.089 nan 8.380 nan 0.000 0.491 151 R N 0.796 121.314 120.500 0.029 0.000 2.294 151 R HA 0.446 4.786 4.340 0.000 0.000 0.319 151 R C -0.795 175.544 176.300 0.066 0.000 0.984 151 R CA -0.814 55.317 56.100 0.052 0.000 0.861 151 R CB 0.964 31.228 30.300 -0.060 0.000 1.104 151 R HN 0.345 nan 8.270 nan 0.000 0.451 152 L N 2.953 124.236 121.223 0.101 0.000 2.334 152 L HA 0.534 4.874 4.340 0.000 0.000 0.276 152 L C -1.154 175.763 176.870 0.078 0.000 1.014 152 L CA -0.610 54.269 54.840 0.066 0.000 0.815 152 L CB 2.121 44.206 42.059 0.042 0.000 1.268 152 L HN 0.334 nan 8.230 nan 0.000 0.428 153 V N 5.590 125.539 119.914 0.058 0.000 2.407 153 V HA 0.471 4.591 4.120 0.000 0.000 0.291 153 V C -0.493 175.618 176.094 0.029 0.000 1.018 153 V CA -0.639 61.698 62.300 0.061 0.000 0.842 153 V CB 1.810 33.684 31.823 0.086 0.000 0.996 153 V HN 0.579 nan 8.190 nan 0.000 0.426 154 V N 6.606 126.526 119.914 0.009 0.000 2.394 154 V HA 0.477 4.597 4.120 0.000 0.000 0.282 154 V C -0.021 176.067 176.094 -0.009 0.000 1.031 154 V CA -0.362 61.924 62.300 -0.023 0.000 0.881 154 V CB 1.727 33.528 31.823 -0.038 0.000 0.982 154 V HN 0.676 nan 8.190 nan 0.000 0.451 155 I N 4.689 125.254 120.570 -0.009 0.000 2.337 155 I HA 0.713 4.883 4.170 0.000 0.000 0.285 155 I C 0.573 176.691 176.117 0.001 0.000 1.041 155 I CA -0.053 61.260 61.300 0.021 0.000 1.199 155 I CB 1.199 39.251 38.000 0.088 0.000 1.370 155 I HN 0.861 nan 8.210 nan 0.000 0.470 156 G N 3.359 112.150 108.800 -0.014 0.000 3.088 156 G HA2 0.071 4.031 3.960 0.000 0.000 0.620 156 G HA3 0.071 4.031 3.960 0.000 0.000 0.620 156 G C -0.067 174.794 174.900 -0.066 0.000 1.375 156 G CA -0.544 44.540 45.100 -0.027 0.000 1.016 156 G HN 0.832 nan 8.290 nan 0.000 0.590 157 G N 0.537 109.285 108.800 -0.086 0.000 3.702 157 G HA2 0.633 4.593 3.960 0.000 0.000 0.288 157 G HA3 0.633 4.593 3.960 0.000 0.000 0.288 157 G C 0.913 175.694 174.900 -0.198 0.000 1.193 157 G CA 0.897 45.913 45.100 -0.140 0.000 0.952 157 G HN 1.214 nan 8.290 nan 0.000 0.544 158 G N -0.740 107.962 108.800 -0.163 0.000 2.563 158 G HA2 0.323 4.283 3.960 0.000 0.000 0.283 158 G HA3 0.323 4.283 3.960 0.000 0.000 0.283 158 G C 0.613 175.378 174.900 -0.224 0.000 1.309 158 G CA -0.589 44.389 45.100 -0.203 0.000 1.022 158 G HN 0.211 nan 8.290 nan 0.000 0.501 159 Y N -0.602 119.637 120.300 -0.103 0.000 2.207 159 Y HA -0.140 4.410 4.550 0.000 0.000 0.287 159 Y C 2.800 178.660 175.900 -0.066 0.000 1.156 159 Y CA 0.715 58.770 58.100 -0.075 0.000 1.182 159 Y CB -0.041 38.420 38.460 0.002 0.000 0.979 159 Y HN 0.163 nan 8.280 nan 0.000 0.521 160 I N -0.562 120.049 120.570 0.068 0.000 2.202 160 I HA -0.185 3.985 4.170 0.000 0.000 0.242 160 I C 2.629 178.738 176.117 -0.014 0.000 1.091 160 I CA 1.573 62.883 61.300 0.017 0.000 1.368 160 I CB -1.840 36.158 38.000 -0.004 0.000 1.058 160 I HN 0.254 nan 8.210 nan 0.000 0.410 161 G N 1.103 109.877 108.800 -0.043 0.000 2.442 161 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 161 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 161 G C 1.853 176.701 174.900 -0.087 0.000 1.141 161 G CA 0.489 45.548 45.100 -0.068 0.000 0.763 161 G HN 0.324 nan 8.290 nan 0.000 0.554 162 L N -0.086 121.069 121.223 -0.113 0.000 2.056 162 L HA -0.009 4.332 4.340 0.000 0.000 0.207 162 L C 2.872 179.749 176.870 0.012 0.000 1.078 162 L CA 1.084 55.838 54.840 -0.145 0.000 0.749 162 L CB -0.393 41.561 42.059 -0.175 0.000 0.901 162 L HN 0.277 nan 8.230 nan 0.000 0.433 163 E N -0.355 119.859 120.200 0.023 0.000 2.106 163 E HA -0.170 4.180 4.350 0.000 0.000 0.192 163 E C 2.293 178.879 176.600 -0.023 0.000 0.984 163 E CA 1.045 57.450 56.400 0.008 0.000 0.806 163 E CB -0.006 29.712 29.700 0.029 0.000 0.750 163 E HN 0.267 nan 8.360 nan 0.000 0.458 164 V N 1.407 121.309 119.914 -0.019 0.000 2.307 164 V HA -0.263 3.857 4.120 0.000 0.000 0.245 164 V C 2.352 178.434 176.094 -0.019 0.000 1.045 164 V CA 1.839 64.125 62.300 -0.024 0.000 1.024 164 V CB -0.659 31.144 31.823 -0.033 0.000 0.651 164 V HN 0.306 nan 8.190 nan 0.000 0.449 165 A N 0.047 122.862 122.820 -0.008 0.000 1.883 165 A HA -0.177 4.143 4.320 0.000 0.000 0.217 165 A C 2.433 180.055 177.584 0.064 0.000 1.186 165 A CA 2.308 54.367 52.037 0.037 0.000 0.624 165 A CB -0.884 18.139 19.000 0.038 0.000 0.822 165 A HN 0.582 nan 8.150 nan 0.000 0.444 166 A N -1.104 121.703 122.820 -0.022 0.000 1.902 166 A HA -0.100 4.220 4.320 0.000 0.000 0.217 166 A C 2.317 179.803 177.584 -0.163 0.000 1.181 166 A CA 2.365 54.190 52.037 -0.354 0.000 0.623 166 A CB -1.321 17.111 19.000 -0.947 0.000 0.818 166 A HN 0.446 nan 8.150 nan 0.000 0.443 167 T N 0.271 114.764 114.554 -0.102 0.000 2.746 167 T HA -0.009 4.341 4.350 0.000 0.000 0.267 167 T C 2.209 176.903 174.700 -0.011 0.000 1.039 167 T CA 1.567 63.639 62.100 -0.047 0.000 1.142 167 T CB -0.436 68.412 68.868 -0.034 0.000 0.866 167 T HN 0.597 nan 8.240 nan 0.000 0.444 168 A N 1.411 124.231 122.820 0.001 0.000 1.933 168 A HA -0.016 4.304 4.320 0.000 0.000 0.218 168 A C 2.248 179.855 177.584 0.038 0.000 1.175 168 A CA 0.944 52.991 52.037 0.016 0.000 0.628 168 A CB -0.615 18.396 19.000 0.018 0.000 0.814 168 A HN 0.370 nan 8.150 nan 0.000 0.444 169 I N -0.093 120.518 120.570 0.068 0.000 2.179 169 I HA -0.195 3.975 4.170 0.000 0.000 0.242 169 I C 2.370 178.536 176.117 0.081 0.000 1.088 169 I CA 2.014 63.371 61.300 0.096 0.000 1.357 169 I CB -0.919 37.203 38.000 0.203 0.000 1.051 169 I HN 0.328 nan 8.210 nan 0.000 0.409 170 K N 1.824 122.274 120.400 0.083 0.000 2.209 170 K HA -0.058 4.262 4.320 0.000 0.000 0.204 170 K C 1.690 178.309 176.600 0.032 0.000 1.048 170 K CA 1.499 57.823 56.287 0.062 0.000 0.940 170 K CB -0.268 32.262 32.500 0.049 0.000 0.729 170 K HN 0.236 nan 8.250 nan 0.000 0.451 171 A N 0.358 123.192 122.820 0.023 0.000 2.278 171 A HA 0.116 4.436 4.320 0.000 0.000 0.212 171 A C -0.084 177.511 177.584 0.017 0.000 1.213 171 A CA 0.314 52.358 52.037 0.012 0.000 0.840 171 A CB -0.404 18.597 19.000 0.002 0.000 0.866 171 A HN 0.518 nan 8.150 nan 0.000 0.489 172 N N -1.167 117.549 118.700 0.026 0.000 2.747 172 N HA -0.144 4.596 4.740 0.000 0.000 0.249 172 N C -0.156 175.376 175.510 0.036 0.000 1.107 172 N CA 1.235 54.301 53.050 0.027 0.000 0.707 172 N CB -1.502 36.997 38.487 0.020 0.000 1.054 172 N HN 0.618 nan 8.380 nan 0.000 0.555 173 M N -0.079 119.546 119.600 0.042 0.000 2.283 173 M HA 0.155 4.635 4.480 0.000 0.000 0.314 173 M C 0.958 177.309 176.300 0.086 0.000 1.153 173 M CA -0.315 55.023 55.300 0.063 0.000 1.084 173 M CB 0.802 33.435 32.600 0.054 0.000 1.468 173 M HN 0.066 nan 8.290 nan 0.000 0.474 174 H N 1.408 120.488 119.070 0.016 0.000 2.668 174 H HA 0.449 5.005 4.556 0.000 0.000 0.303 174 H C -1.892 173.449 175.328 0.021 0.000 1.074 174 H CA -0.279 55.779 56.048 0.017 0.000 1.406 174 H CB 0.537 30.307 29.762 0.012 0.000 1.442 174 H HN 0.339 nan 8.280 nan 0.000 0.482 175 V N 5.535 125.395 119.914 -0.090 0.000 2.540 175 V HA 0.279 4.399 4.120 0.000 0.000 0.302 175 V C -0.008 176.078 176.094 -0.015 0.000 1.035 175 V CA -0.690 61.617 62.300 0.011 0.000 0.873 175 V CB 1.956 33.791 31.823 0.020 0.000 0.992 175 V HN 0.859 nan 8.190 nan 0.000 0.428 176 T N 5.907 120.496 114.554 0.059 0.000 2.841 176 T HA 0.625 4.975 4.350 0.000 0.000 0.285 176 T C -0.788 173.927 174.700 0.025 0.000 0.991 176 T CA -0.292 61.837 62.100 0.047 0.000 0.966 176 T CB 1.540 70.466 68.868 0.096 0.000 0.962 176 T HN 0.539 nan 8.240 nan 0.000 0.438 177 L N 4.614 125.838 121.223 0.002 0.000 2.333 177 L HA 0.700 5.040 4.340 0.000 0.000 0.280 177 L C -1.486 175.374 176.870 -0.018 0.000 1.004 177 L CA -0.893 53.935 54.840 -0.019 0.000 0.820 177 L CB 0.814 42.839 42.059 -0.058 0.000 1.247 177 L HN 0.571 nan 8.230 nan 0.000 0.416 178 L N 4.365 125.580 121.223 -0.013 0.000 2.334 178 L HA 0.655 4.995 4.340 0.000 0.000 0.276 178 L C -0.936 175.924 176.870 -0.017 0.000 1.014 178 L CA -0.661 54.172 54.840 -0.011 0.000 0.815 178 L CB 1.818 43.875 42.059 -0.003 0.000 1.268 178 L HN 0.565 nan 8.230 nan 0.000 0.428 179 D N 0.023 120.413 120.400 -0.017 0.000 2.947 179 D HA 0.136 4.776 4.640 0.000 0.000 0.224 179 D C 0.635 176.929 176.300 -0.011 0.000 1.230 179 D CA -0.227 53.762 54.000 -0.019 0.000 0.871 179 D CB 2.562 43.342 40.800 -0.033 0.000 1.671 179 D HN 0.693 nan 8.370 nan 0.000 0.507 180 T N 0.087 114.638 114.554 -0.006 0.000 2.962 180 T HA 0.157 4.507 4.350 0.000 0.000 0.270 180 T C 1.117 175.816 174.700 -0.002 0.000 1.088 180 T CA 0.493 62.591 62.100 -0.003 0.000 1.127 180 T CB 0.079 68.948 68.868 0.002 0.000 0.883 180 T HN 0.407 nan 8.240 nan 0.000 0.493 181 A N 0.818 123.636 122.820 -0.004 0.000 2.346 181 A HA 0.767 5.087 4.320 0.000 0.000 0.252 181 A C 1.909 179.495 177.584 0.004 0.000 1.089 181 A CA -0.032 52.005 52.037 -0.000 0.000 0.797 181 A CB -0.101 18.896 19.000 -0.004 0.000 1.047 181 A HN 0.492 nan 8.150 nan 0.000 0.494 182 A N 0.527 123.354 122.820 0.012 0.000 2.119 182 A HA 0.190 4.510 4.320 0.000 0.000 0.217 182 A C 1.040 178.638 177.584 0.023 0.000 1.153 182 A CA 1.419 53.467 52.037 0.018 0.000 0.692 182 A CB -0.283 18.731 19.000 0.023 0.000 0.799 182 A HN 0.931 nan 8.150 nan 0.000 0.458 183 R N -1.652 118.861 120.500 0.022 0.000 2.692 183 R HA 0.525 4.865 4.340 0.000 0.000 0.269 183 R C -0.800 175.503 176.300 0.005 0.000 1.030 183 R CA -0.357 55.760 56.100 0.028 0.000 0.882 183 R CB 0.830 31.163 30.300 0.055 0.000 1.250 183 R HN 0.219 nan 8.270 nan 0.000 0.465 184 V N 0.256 120.165 119.914 -0.008 0.000 2.924 184 V HA 0.277 4.397 4.120 0.000 0.000 0.305 184 V C 0.631 176.672 176.094 -0.089 0.000 1.073 184 V CA -0.670 61.587 62.300 -0.071 0.000 1.098 184 V CB 0.258 32.014 31.823 -0.111 0.000 1.000 184 V HN 0.829 nan 8.190 nan 0.000 0.484 185 L N 0.331 121.450 121.223 -0.173 0.000 3.839 185 L HA -0.221 4.119 4.340 0.000 0.000 0.416 185 L C 1.705 178.551 176.870 -0.040 0.000 1.195 185 L CA 1.740 56.464 54.840 -0.193 0.000 0.946 185 L CB -2.711 39.153 42.059 -0.326 0.000 1.891 185 L HN 1.087 nan 8.230 nan 0.000 0.963 186 E N 0.492 120.684 120.200 -0.012 0.000 2.085 186 E HA -0.258 4.092 4.350 0.000 0.000 0.194 186 E C 2.092 178.729 176.600 0.062 0.000 0.994 186 E CA 1.752 58.175 56.400 0.039 0.000 0.801 186 E CB 0.069 29.786 29.700 0.028 0.000 0.743 186 E HN 0.642 nan 8.360 nan 0.000 0.453 187 R N 0.116 120.636 120.500 0.034 0.000 2.236 187 R HA -0.047 4.293 4.340 0.000 0.000 0.208 187 R C 1.896 178.233 176.300 0.062 0.000 1.036 187 R CA 1.119 57.245 56.100 0.044 0.000 1.001 187 R CB 0.304 30.613 30.300 0.015 0.000 0.896 187 R HN 0.283 nan 8.270 nan 0.000 0.464 188 V N -3.408 116.545 119.914 0.065 0.000 3.556 188 V HA 0.278 4.398 4.120 0.000 0.000 0.287 188 V C 0.324 176.458 176.094 0.066 0.000 1.422 188 V CA 0.205 62.546 62.300 0.069 0.000 1.038 188 V CB 0.446 32.336 31.823 0.112 0.000 0.850 188 V HN 0.222 nan 8.190 nan 0.000 0.437 189 T N -1.692 112.944 114.554 0.137 0.000 2.901 189 T HA 0.862 5.212 4.350 0.000 0.000 0.293 189 T C -0.117 174.760 174.700 0.294 0.000 1.084 189 T CA -0.023 62.209 62.100 0.221 0.000 1.008 189 T CB 1.980 71.013 68.868 0.275 0.000 1.170 189 T HN 0.909 nan 8.240 nan 0.000 0.509 190 A N 1.577 124.604 122.820 0.344 0.000 2.304 190 A HA 0.650 4.970 4.320 0.000 0.000 0.271 190 A C -1.460 176.248 177.584 0.207 0.000 1.091 190 A CA -1.747 50.448 52.037 0.262 0.000 0.812 190 A CB -0.276 18.748 19.000 0.040 0.000 1.056 190 A HN 0.687 nan 8.150 nan 0.000 0.489 191 P HA -0.175 nan 4.420 nan 0.000 0.216 191 P C -1.297 176.076 177.300 0.122 0.000 1.157 191 P CA 2.189 65.372 63.100 0.139 0.000 0.880 191 P CB -0.724 31.044 31.700 0.114 0.000 0.791 192 P HA -0.109 nan 4.420 nan 0.000 0.218 192 P C 1.476 178.833 177.300 0.094 0.000 1.148 192 P CA 1.394 64.520 63.100 0.044 0.000 0.822 192 P CB -0.406 31.273 31.700 -0.035 0.000 0.784 193 V N 0.289 120.296 119.914 0.155 0.000 2.379 193 V HA -0.141 3.979 4.120 0.000 0.000 0.245 193 V C 2.782 179.152 176.094 0.460 0.000 1.044 193 V CA 2.080 64.558 62.300 0.298 0.000 1.036 193 V CB -1.461 30.582 31.823 0.367 0.000 0.664 193 V HN 0.149 nan 8.190 nan 0.000 0.453 194 S N 0.439 116.348 115.700 0.349 0.000 2.370 194 S HA -0.190 4.280 4.470 0.000 0.000 0.226 194 S C 2.236 177.012 174.600 0.294 0.000 1.033 194 S CA 1.492 59.884 58.200 0.319 0.000 1.011 194 S CB -0.481 62.829 63.200 0.184 0.000 0.852 194 S HN 0.647 nan 8.310 nan 0.000 0.457 195 A N 0.854 123.810 122.820 0.225 0.000 1.933 195 A HA -0.090 4.230 4.320 0.000 0.000 0.218 195 A C 1.886 179.597 177.584 0.211 0.000 1.175 195 A CA 1.490 53.633 52.037 0.176 0.000 0.628 195 A CB -0.831 18.238 19.000 0.114 0.000 0.814 195 A HN 0.539 nan 8.150 nan 0.000 0.444 196 F N -0.545 119.468 119.950 0.105 0.000 2.102 196 F HA -0.199 4.328 4.527 0.000 0.000 0.298 196 F C 2.076 177.949 175.800 0.121 0.000 1.105 196 F CA 1.760 59.803 58.000 0.071 0.000 1.239 196 F CB -0.558 38.454 39.000 0.019 0.000 0.991 196 F HN 0.300 nan 8.300 nan 0.000 0.474 197 Y N 0.823 121.186 120.300 0.104 0.000 2.224 197 Y HA -0.171 4.379 4.550 0.000 0.000 0.289 197 Y C 2.505 178.465 175.900 0.101 0.000 1.146 197 Y CA 1.844 59.980 58.100 0.060 0.000 1.182 197 Y CB -0.567 38.022 38.460 0.215 0.000 0.983 197 Y HN 0.169 nan 8.280 nan 0.000 0.524 198 E N -1.153 119.192 120.200 0.242 0.000 2.106 198 E HA -0.245 4.105 4.350 0.000 0.000 0.192 198 E C 2.040 178.705 176.600 0.109 0.000 0.984 198 E CA 1.022 57.519 56.400 0.162 0.000 0.806 198 E CB -0.269 29.507 29.700 0.126 0.000 0.750 198 E HN 0.564 nan 8.360 nan 0.000 0.458 199 H N 0.894 119.950 119.070 -0.023 0.000 2.357 199 H HA -0.098 4.458 4.556 0.000 0.000 0.301 199 H C 2.337 177.575 175.328 -0.149 0.000 1.082 199 H CA 1.107 57.111 56.048 -0.073 0.000 1.342 199 H CB 0.061 29.778 29.762 -0.074 0.000 1.389 199 H HN 0.137 nan 8.280 nan 0.000 0.511 200 L N 1.007 122.082 121.223 -0.247 0.000 1.990 200 L HA -0.224 4.116 4.340 0.000 0.000 0.213 200 L C 2.525 179.149 176.870 -0.410 0.000 1.072 200 L CA 1.895 56.488 54.840 -0.411 0.000 0.755 200 L CB -0.929 40.793 42.059 -0.562 0.000 0.889 200 L HN 0.335 nan 8.230 nan 0.000 0.432 201 H N -0.522 118.468 119.070 -0.134 0.000 2.357 201 H HA -0.043 4.513 4.556 0.000 0.000 0.301 201 H C 2.415 177.669 175.328 -0.124 0.000 1.082 201 H CA 1.630 57.655 56.048 -0.038 0.000 1.342 201 H CB 0.085 29.909 29.762 0.103 0.000 1.389 201 H HN 0.379 nan 8.280 nan 0.000 0.511 202 R N 0.595 121.072 120.500 -0.038 0.000 2.096 202 R HA -0.096 4.244 4.340 0.000 0.000 0.235 202 R C 2.157 178.341 176.300 -0.193 0.000 1.127 202 R CA 0.855 56.897 56.100 -0.097 0.000 0.968 202 R CB 0.131 30.378 30.300 -0.087 0.000 0.861 202 R HN 0.279 nan 8.270 nan 0.000 0.440 203 E N 0.314 120.314 120.200 -0.333 0.000 2.204 203 E HA -0.100 4.250 4.350 0.000 0.000 0.194 203 E C 1.714 178.142 176.600 -0.287 0.000 0.989 203 E CA 1.090 57.281 56.400 -0.347 0.000 0.824 203 E CB -0.015 29.397 29.700 -0.479 0.000 0.756 203 E HN 0.332 nan 8.360 nan 0.000 0.477 204 A N -0.285 122.332 122.820 -0.339 0.000 2.119 204 A HA 0.235 4.555 4.320 0.000 0.000 0.216 204 A C 1.743 179.233 177.584 -0.157 0.000 1.152 204 A CA 1.374 53.209 52.037 -0.337 0.000 0.708 204 A CB 0.057 18.672 19.000 -0.641 0.000 0.805 204 A HN 0.306 nan 8.150 nan 0.000 0.460 205 G N -2.293 106.434 108.800 -0.123 0.000 2.205 205 G HA2 -0.127 3.833 3.960 0.000 0.000 0.180 205 G HA3 -0.127 3.833 3.960 0.000 0.000 0.180 205 G C 0.074 174.924 174.900 -0.084 0.000 1.004 205 G CA -0.084 44.959 45.100 -0.095 0.000 0.670 205 G HN 0.657 nan 8.290 nan 0.000 0.496 206 V N 1.895 121.798 119.914 -0.018 0.000 2.555 206 V HA 0.438 4.558 4.120 0.000 0.000 0.286 206 V C 0.273 176.354 176.094 -0.021 0.000 1.044 206 V CA 0.055 62.360 62.300 0.009 0.000 1.026 206 V CB 1.656 33.559 31.823 0.133 0.000 0.981 206 V HN 0.348 nan 8.190 nan 0.000 0.480 207 D N 5.280 125.653 120.400 -0.046 0.000 2.441 207 D HA 0.251 4.891 4.640 0.000 0.000 0.221 207 D C -0.112 176.185 176.300 -0.005 0.000 1.156 207 D CA -0.207 53.778 54.000 -0.026 0.000 0.896 207 D CB 0.270 41.058 40.800 -0.020 0.000 1.028 207 D HN 0.430 nan 8.370 nan 0.000 0.509 208 I N 4.367 124.937 120.570 -0.000 0.000 2.352 208 I HA 0.230 4.400 4.170 0.000 0.000 0.290 208 I C 0.719 176.836 176.117 -0.000 0.000 1.036 208 I CA -0.411 60.886 61.300 -0.005 0.000 1.336 208 I CB 0.676 38.675 38.000 -0.003 0.000 1.407 208 I HN 0.096 nan 8.210 nan 0.000 0.497 209 R N 4.947 125.445 120.500 -0.003 0.000 2.310 209 R HA 0.321 4.661 4.340 0.000 0.000 0.316 209 R C -0.121 176.177 176.300 -0.004 0.000 1.004 209 R CA -0.522 55.578 56.100 -0.000 0.000 0.900 209 R CB 1.516 31.817 30.300 0.002 0.000 1.152 209 R HN 0.654 nan 8.270 nan 0.000 0.513 210 T N -1.814 112.740 114.554 -0.000 0.000 2.824 210 T HA 0.363 4.713 4.350 0.000 0.000 0.277 210 T C 1.187 175.887 174.700 -0.000 0.000 0.975 210 T CA 0.031 62.130 62.100 -0.001 0.000 0.966 210 T CB 1.454 70.326 68.868 0.006 0.000 1.054 210 T HN 0.722 nan 8.240 nan 0.000 0.533 211 G N 0.876 109.676 108.800 -0.000 0.000 2.321 211 G HA2 -0.196 3.764 3.960 0.000 0.000 0.287 211 G HA3 -0.196 3.764 3.960 0.000 0.000 0.287 211 G C 0.082 174.979 174.900 -0.004 0.000 1.018 211 G CA 0.394 45.494 45.100 -0.000 0.000 0.855 211 G HN 1.059 nan 8.290 nan 0.000 0.507 212 T N 0.544 115.094 114.554 -0.007 0.000 2.823 212 T HA 0.590 4.940 4.350 0.000 0.000 0.279 212 T C -0.243 174.447 174.700 -0.016 0.000 0.998 212 T CA -0.482 61.610 62.100 -0.013 0.000 0.994 212 T CB 1.975 70.835 68.868 -0.014 0.000 0.960 212 T HN 0.197 nan 8.240 nan 0.000 0.448 213 Q N 2.348 122.133 119.800 -0.024 0.000 2.333 213 Q HA 0.413 4.753 4.340 0.000 0.000 0.268 213 Q C -0.829 175.137 176.000 -0.056 0.000 1.007 213 Q CA -0.517 55.269 55.803 -0.028 0.000 0.810 213 Q CB 2.379 31.104 28.738 -0.023 0.000 1.264 213 Q HN 0.457 nan 8.270 nan 0.000 0.452 214 V N 3.090 122.962 119.914 -0.069 0.000 2.488 214 V HA 0.049 4.169 4.120 0.000 0.000 0.277 214 V C 1.072 177.077 176.094 -0.148 0.000 1.046 214 V CA -0.104 62.105 62.300 -0.151 0.000 0.986 214 V CB 0.628 32.337 31.823 -0.191 0.000 0.989 214 V HN 0.996 nan 8.190 nan 0.000 0.475 215 C N 2.017 121.211 119.300 -0.177 0.000 3.255 215 C HA 0.788 5.248 4.460 0.000 0.000 0.282 215 C C 0.684 175.583 174.990 -0.150 0.000 1.441 215 C CA -0.170 58.775 59.018 -0.123 0.000 1.785 215 C CB -1.154 26.539 27.740 -0.078 0.000 2.583 215 C HN 1.099 nan 8.230 nan 0.000 0.615 216 G N -0.138 108.480 108.800 -0.303 0.000 2.338 216 G HA2 0.519 4.479 3.960 0.000 0.000 0.295 216 G HA3 0.519 4.479 3.960 0.000 0.000 0.295 216 G C -1.894 172.684 174.900 -0.537 0.000 1.461 216 G CA -0.476 44.468 45.100 -0.261 0.000 0.817 216 G HN 0.124 nan 8.290 nan 0.000 0.556 217 F N 0.062 119.991 119.950 -0.035 0.000 2.569 217 F HA 0.575 5.102 4.527 0.000 0.000 0.312 217 F C 0.157 175.939 175.800 -0.029 0.000 1.109 217 F CA -0.726 57.253 58.000 -0.034 0.000 0.919 217 F CB 2.781 41.743 39.000 -0.064 0.000 1.211 217 F HN 0.542 nan 8.300 nan 0.000 0.446 218 E N 3.828 124.125 120.200 0.160 0.000 2.249 218 E HA 0.472 4.822 4.350 0.000 0.000 0.280 218 E C -0.966 175.691 176.600 0.094 0.000 1.016 218 E CA -0.632 55.821 56.400 0.089 0.000 0.830 218 E CB 0.891 30.622 29.700 0.051 0.000 1.081 218 E HN 0.455 nan 8.360 nan 0.000 0.395 219 M N 1.870 121.503 119.600 0.056 0.000 2.644 219 M HA 0.253 4.733 4.480 0.000 0.000 0.316 219 M C 0.205 176.518 176.300 0.021 0.000 1.200 219 M CA -0.858 54.462 55.300 0.033 0.000 0.944 219 M CB 1.496 34.104 32.600 0.013 0.000 1.691 219 M HN 0.555 nan 8.290 nan 0.000 0.471 220 S N -0.085 115.624 115.700 0.014 0.000 2.600 220 S HA 0.141 4.611 4.470 0.000 0.000 0.265 220 S C 1.331 175.934 174.600 0.006 0.000 1.325 220 S CA 0.158 58.364 58.200 0.010 0.000 1.002 220 S CB 0.289 63.493 63.200 0.008 0.000 0.921 220 S HN 0.825 nan 8.310 nan 0.000 0.554 221 T N -1.176 113.381 114.554 0.005 0.000 2.737 221 T HA -0.226 4.124 4.350 0.000 0.000 0.269 221 T C 1.019 175.719 174.700 0.001 0.000 1.040 221 T CA 1.616 63.718 62.100 0.003 0.000 1.142 221 T CB -1.025 67.844 68.868 0.002 0.000 0.861 221 T HN 0.839 nan 8.240 nan 0.000 0.456 222 D N 0.801 121.201 120.400 0.000 0.000 2.340 222 D HA 0.004 4.644 4.640 0.000 0.000 0.220 222 D C 0.955 177.253 176.300 -0.004 0.000 1.039 222 D CA 0.002 54.001 54.000 -0.001 0.000 0.866 222 D CB -0.773 40.027 40.800 -0.001 0.000 0.913 222 D HN 0.610 nan 8.370 nan 0.000 0.523 223 Q N -1.153 118.644 119.800 -0.004 0.000 2.461 223 Q HA -0.234 4.106 4.340 0.000 0.000 0.264 223 Q C 0.422 176.414 176.000 -0.014 0.000 1.085 223 Q CA 0.724 56.522 55.803 -0.009 0.000 1.006 223 Q CB -0.929 27.801 28.738 -0.013 0.000 1.437 223 Q HN 0.349 nan 8.270 nan 0.000 0.514 224 Q N -0.108 119.687 119.800 -0.007 0.000 2.402 224 Q HA 0.174 4.514 4.340 0.000 0.000 0.206 224 Q C 0.159 176.157 176.000 -0.003 0.000 0.919 224 Q CA 1.045 56.844 55.803 -0.006 0.000 0.923 224 Q CB 0.609 29.346 28.738 -0.001 0.000 1.048 224 Q HN 0.345 nan 8.270 nan 0.000 0.515 225 K N -0.200 120.200 120.400 -0.001 0.000 2.477 225 K HA 0.494 4.814 4.320 0.000 0.000 0.255 225 K C -0.920 175.686 176.600 0.010 0.000 0.952 225 K CA -0.728 55.563 56.287 0.007 0.000 0.826 225 K CB 2.941 35.450 32.500 0.013 0.000 1.331 225 K HN -0.249 nan 8.250 nan 0.000 0.437 226 V N 1.687 121.614 119.914 0.022 0.000 2.607 226 V HA 0.096 4.216 4.120 0.000 0.000 0.289 226 V C 1.146 177.281 176.094 0.067 0.000 1.053 226 V CA 0.159 62.489 62.300 0.050 0.000 0.996 226 V CB 1.278 33.146 31.823 0.074 0.000 0.995 226 V HN 1.100 nan 8.190 nan 0.000 0.476 227 T N -0.003 114.597 114.554 0.078 0.000 2.959 227 T HA 0.640 4.990 4.350 0.000 0.000 0.254 227 T C 0.240 174.978 174.700 0.063 0.000 1.003 227 T CA 0.473 62.607 62.100 0.056 0.000 0.950 227 T CB 0.610 69.500 68.868 0.036 0.000 1.090 227 T HN 1.110 nan 8.240 nan 0.000 0.503 228 A N 0.417 123.296 122.820 0.099 0.000 2.605 228 A HA 0.669 4.989 4.320 0.000 0.000 0.294 228 A C -1.646 176.001 177.584 0.105 0.000 1.062 228 A CA -0.721 51.362 52.037 0.078 0.000 0.682 228 A CB 1.393 20.411 19.000 0.030 0.000 1.278 228 A HN 0.232 nan 8.150 nan 0.000 0.410 229 V N 1.867 121.799 119.914 0.030 0.000 2.459 229 V HA 0.503 4.623 4.120 0.000 0.000 0.295 229 V C -0.355 175.633 176.094 -0.178 0.000 1.029 229 V CA -0.343 61.882 62.300 -0.126 0.000 0.874 229 V CB 1.266 33.056 31.823 -0.056 0.000 0.985 229 V HN 0.689 nan 8.190 nan 0.000 0.438 230 L N 4.134 125.181 121.223 -0.295 0.000 2.295 230 L HA 0.579 4.919 4.340 0.000 0.000 0.285 230 L C -0.433 176.322 176.870 -0.192 0.000 1.035 230 L CA -0.265 54.460 54.840 -0.192 0.000 0.806 230 L CB 1.547 43.510 42.059 -0.161 0.000 1.214 230 L HN 0.597 nan 8.230 nan 0.000 0.426 231 C N 1.171 120.400 119.300 -0.118 0.000 2.397 231 C HA 0.141 4.601 4.460 0.000 0.000 0.343 231 C C 1.792 176.740 174.990 -0.069 0.000 1.188 231 C CA -0.570 58.393 59.018 -0.093 0.000 1.992 231 C CB 1.486 29.189 27.740 -0.063 0.000 2.358 231 C HN 0.965 nan 8.230 nan 0.000 0.518 232 E N 1.072 121.237 120.200 -0.058 0.000 2.209 232 E HA -0.231 4.119 4.350 0.000 0.000 0.196 232 E C 1.147 177.728 176.600 -0.032 0.000 0.993 232 E CA 1.800 58.175 56.400 -0.042 0.000 0.819 232 E CB 0.042 29.722 29.700 -0.033 0.000 0.745 232 E HN 0.836 nan 8.360 nan 0.000 0.477 233 D N -1.324 119.059 120.400 -0.029 0.000 2.324 233 D HA 0.035 4.675 4.640 0.000 0.000 0.235 233 D C 1.241 177.528 176.300 -0.022 0.000 1.095 233 D CA 0.771 54.758 54.000 -0.021 0.000 0.871 233 D CB 0.177 40.967 40.800 -0.017 0.000 0.906 233 D HN 0.319 nan 8.370 nan 0.000 0.522 234 G N -0.556 108.227 108.800 -0.029 0.000 2.217 234 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 234 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 234 G C 0.499 175.382 174.900 -0.029 0.000 0.990 234 G CA 0.227 45.311 45.100 -0.027 0.000 0.627 234 G HN 0.469 nan 8.290 nan 0.000 0.522 235 T N 2.012 116.548 114.554 -0.029 0.000 2.902 235 T HA 0.395 4.745 4.350 0.000 0.000 0.301 235 T C 0.524 175.202 174.700 -0.036 0.000 1.012 235 T CA 0.379 62.463 62.100 -0.027 0.000 1.151 235 T CB 1.251 70.107 68.868 -0.021 0.000 0.946 235 T HN 0.524 nan 8.240 nan 0.000 0.542 236 R N 3.828 124.311 120.500 -0.029 0.000 2.265 236 R HA 0.370 4.710 4.340 0.000 0.000 0.328 236 R C -1.261 175.026 176.300 -0.022 0.000 0.969 236 R CA -0.591 55.490 56.100 -0.031 0.000 0.832 236 R CB 0.289 30.575 30.300 -0.024 0.000 1.139 236 R HN 0.602 nan 8.270 nan 0.000 0.457 237 L N 7.569 128.779 121.223 -0.022 0.000 2.277 237 L HA 0.428 4.768 4.340 0.000 0.000 0.284 237 L C -1.922 174.947 176.870 -0.002 0.000 1.028 237 L CA -2.190 52.646 54.840 -0.008 0.000 0.835 237 L CB 1.807 43.869 42.059 0.004 0.000 1.215 237 L HN 0.452 nan 8.230 nan 0.000 0.425 238 P HA 0.211 nan 4.420 nan 0.000 0.268 238 P C -0.944 176.352 177.300 -0.006 0.000 1.205 238 P CA -0.125 62.966 63.100 -0.016 0.000 0.771 238 P CB 1.620 33.294 31.700 -0.044 0.000 0.858 239 A N 2.394 125.228 122.820 0.022 0.000 2.520 239 A HA 0.431 4.751 4.320 0.000 0.000 0.298 239 A C 0.223 177.829 177.584 0.037 0.000 1.051 239 A CA -0.518 51.542 52.037 0.038 0.000 0.690 239 A CB 1.100 20.149 19.000 0.082 0.000 1.281 239 A HN 0.429 nan 8.150 nan 0.000 0.402 240 D N -0.001 120.416 120.400 0.028 0.000 2.388 240 D HA 0.209 4.849 4.640 0.000 0.000 0.208 240 D C -0.416 175.899 176.300 0.025 0.000 1.035 240 D CA 0.876 54.890 54.000 0.022 0.000 0.875 240 D CB 0.819 41.627 40.800 0.013 0.000 0.984 240 D HN 0.314 nan 8.370 nan 0.000 0.508 241 L N 0.601 121.841 121.223 0.029 0.000 2.472 241 L HA 0.378 4.718 4.340 0.000 0.000 0.260 241 L C -1.731 175.149 176.870 0.016 0.000 0.963 241 L CA -0.718 54.130 54.840 0.012 0.000 0.829 241 L CB 2.469 44.523 42.059 -0.008 0.000 1.348 241 L HN -0.350 nan 8.230 nan 0.000 0.408 242 V N 5.657 125.562 119.914 -0.016 0.000 2.577 242 V HA 0.586 4.706 4.120 0.000 0.000 0.303 242 V C -0.517 175.396 176.094 -0.303 0.000 1.042 242 V CA -0.390 61.890 62.300 -0.034 0.000 0.872 242 V CB 1.891 33.825 31.823 0.184 0.000 0.998 242 V HN 0.606 nan 8.190 nan 0.000 0.423 243 I N 3.807 124.210 120.570 -0.280 0.000 2.447 243 I HA 0.762 4.932 4.170 0.000 0.000 0.287 243 I C 0.160 176.059 176.117 -0.363 0.000 1.023 243 I CA -0.564 60.495 61.300 -0.401 0.000 1.083 243 I CB 1.990 39.858 38.000 -0.220 0.000 1.245 243 I HN 0.689 nan 8.210 nan 0.000 0.434 244 A N 4.274 126.752 122.820 -0.570 0.000 2.324 244 A HA 0.891 5.211 4.320 0.000 0.000 0.330 244 A C 0.112 177.624 177.584 -0.119 0.000 1.165 244 A CA -0.562 51.282 52.037 -0.322 0.000 0.813 244 A CB 1.246 20.011 19.000 -0.391 0.000 1.197 244 A HN 0.887 nan 8.150 nan 0.000 0.484 245 G N 1.515 110.318 108.800 0.005 0.000 3.025 245 G HA2 0.474 4.434 3.960 0.000 0.000 0.305 245 G HA3 0.474 4.434 3.960 0.000 0.000 0.305 245 G C -0.184 174.749 174.900 0.055 0.000 1.568 245 G CA -0.042 45.094 45.100 0.059 0.000 0.916 245 G HN 1.192 nan 8.290 nan 0.000 0.502 246 I N 0.075 120.706 120.570 0.101 0.000 3.816 246 I HA 0.658 4.828 4.170 0.000 0.000 0.334 246 I C 0.640 176.782 176.117 0.041 0.000 1.551 246 I CA -0.230 61.110 61.300 0.066 0.000 1.153 246 I CB 0.308 38.364 38.000 0.093 0.000 1.197 246 I HN 0.687 nan 8.210 nan 0.000 0.439 247 G N 1.291 110.107 108.800 0.027 0.000 2.479 247 G HA2 0.088 4.048 3.960 0.000 0.000 0.686 247 G HA3 0.088 4.048 3.960 0.000 0.000 0.686 247 G C -1.932 172.963 174.900 -0.009 0.000 1.295 247 G CA -0.658 44.441 45.100 -0.001 0.000 0.922 247 G HN 0.262 nan 8.290 nan 0.000 0.582 248 L N -0.306 120.899 121.223 -0.029 0.000 2.354 248 L HA 0.888 5.228 4.340 0.000 0.000 0.269 248 L C -0.070 176.775 176.870 -0.041 0.000 1.005 248 L CA -1.023 53.792 54.840 -0.041 0.000 0.819 248 L CB 1.744 43.773 42.059 -0.050 0.000 1.311 248 L HN 0.621 nan 8.230 nan 0.000 0.423 249 I N 5.116 125.658 120.570 -0.048 0.000 2.378 249 I HA 0.379 4.549 4.170 0.000 0.000 0.291 249 I C -2.150 173.943 176.117 -0.040 0.000 0.992 249 I CA -1.995 59.280 61.300 -0.042 0.000 1.154 249 I CB 1.792 39.764 38.000 -0.047 0.000 1.315 249 I HN 0.475 nan 8.210 nan 0.000 0.448 250 P HA 0.055 nan 4.420 nan 0.000 0.271 250 P C -0.966 176.317 177.300 -0.028 0.000 1.216 250 P CA -0.323 62.761 63.100 -0.027 0.000 0.771 250 P CB 0.348 32.039 31.700 -0.015 0.000 0.864 251 N N 2.291 120.973 118.700 -0.030 0.000 2.508 251 N HA 0.053 4.793 4.740 0.000 0.000 0.253 251 N C -0.013 175.482 175.510 -0.025 0.000 1.145 251 N CA 0.055 53.087 53.050 -0.030 0.000 0.973 251 N CB -0.323 38.144 38.487 -0.034 0.000 1.305 251 N HN 0.415 nan 8.380 nan 0.000 0.506 252 C N 0.587 119.874 119.300 -0.022 0.000 3.038 252 C HA 0.149 4.609 4.460 0.000 0.000 0.279 252 C C 1.932 176.910 174.990 -0.019 0.000 1.276 252 C CA -0.407 58.599 59.018 -0.019 0.000 1.697 252 C CB -0.239 27.491 27.740 -0.017 0.000 2.032 252 C HN 0.529 nan 8.230 nan 0.000 0.636 253 E N 2.099 122.287 120.200 -0.020 0.000 2.086 253 E HA -0.202 4.148 4.350 0.000 0.000 0.200 253 E C 1.926 178.517 176.600 -0.015 0.000 1.012 253 E CA 1.240 57.630 56.400 -0.018 0.000 0.812 253 E CB -0.447 29.242 29.700 -0.019 0.000 0.743 253 E HN 0.573 nan 8.360 nan 0.000 0.453 254 L N -0.122 121.091 121.223 -0.017 0.000 2.012 254 L HA -0.253 4.087 4.340 0.000 0.000 0.210 254 L C 2.356 179.219 176.870 -0.012 0.000 1.073 254 L CA 1.383 56.214 54.840 -0.015 0.000 0.748 254 L CB -0.568 41.478 42.059 -0.021 0.000 0.891 254 L HN 0.209 nan 8.230 nan 0.000 0.431 255 A N -0.804 122.007 122.820 -0.015 0.000 1.877 255 A HA -0.208 4.112 4.320 0.000 0.000 0.216 255 A C 2.471 180.049 177.584 -0.009 0.000 1.186 255 A CA 2.116 54.146 52.037 -0.012 0.000 0.620 255 A CB -0.705 18.288 19.000 -0.013 0.000 0.822 255 A HN 0.407 nan 8.150 nan 0.000 0.443 256 S N -0.013 115.680 115.700 -0.012 0.000 2.359 256 S HA -0.124 4.346 4.470 0.000 0.000 0.224 256 S C 2.313 176.908 174.600 -0.008 0.000 1.035 256 S CA 1.404 59.597 58.200 -0.012 0.000 1.018 256 S CB -0.581 62.610 63.200 -0.015 0.000 0.876 256 S HN 0.833 nan 8.310 nan 0.000 0.448 257 A N 1.189 124.005 122.820 -0.006 0.000 1.972 257 A HA 0.134 4.454 4.320 0.000 0.000 0.219 257 A C 2.150 179.736 177.584 0.003 0.000 1.169 257 A CA 1.615 53.650 52.037 -0.003 0.000 0.635 257 A CB -0.767 18.231 19.000 -0.002 0.000 0.810 257 A HN 0.534 nan 8.150 nan 0.000 0.446 258 A N -1.932 120.891 122.820 0.005 0.000 2.238 258 A HA 0.414 4.734 4.320 0.000 0.000 0.208 258 A C 1.747 179.338 177.584 0.012 0.000 1.177 258 A CA 1.165 53.210 52.037 0.014 0.000 0.804 258 A CB -0.898 18.114 19.000 0.020 0.000 0.823 258 A HN 1.884 nan 8.150 nan 0.000 0.482 259 G N -1.167 107.636 108.800 0.004 0.000 2.143 259 G HA2 -0.205 3.755 3.960 0.000 0.000 0.249 259 G HA3 -0.205 3.755 3.960 0.000 0.000 0.249 259 G C 0.079 174.979 174.900 0.000 0.000 0.981 259 G CA 0.257 45.358 45.100 0.002 0.000 0.665 259 G HN 0.434 nan 8.290 nan 0.000 0.528 260 L N 0.233 121.456 121.223 0.000 0.000 2.436 260 L HA 0.369 4.709 4.340 0.000 0.000 0.265 260 L C 1.209 178.072 176.870 -0.012 0.000 1.168 260 L CA -0.577 54.262 54.840 -0.001 0.000 0.815 260 L CB 0.842 42.902 42.059 0.002 0.000 1.109 260 L HN 0.275 nan 8.230 nan 0.000 0.462 261 Q N 1.585 121.375 119.800 -0.017 0.000 2.289 261 Q HA 0.261 4.601 4.340 0.000 0.000 0.273 261 Q C -1.321 174.654 176.000 -0.041 0.000 1.029 261 Q CA -0.052 55.728 55.803 -0.039 0.000 0.896 261 Q CB 0.918 29.622 28.738 -0.057 0.000 1.182 261 Q HN 0.411 nan 8.270 nan 0.000 0.385 262 V N 3.925 123.809 119.914 -0.050 0.000 2.709 262 V HA 0.361 4.481 4.120 0.000 0.000 0.308 262 V C -1.007 175.049 176.094 -0.063 0.000 1.062 262 V CA -0.668 61.605 62.300 -0.044 0.000 0.901 262 V CB 2.135 33.940 31.823 -0.030 0.000 1.003 262 V HN 0.855 nan 8.190 nan 0.000 0.425 263 D N 4.072 124.435 120.400 -0.062 0.000 2.362 263 D HA 0.178 4.818 4.640 0.000 0.000 0.232 263 D C -0.097 176.176 176.300 -0.045 0.000 1.329 263 D CA -0.372 53.585 54.000 -0.072 0.000 0.944 263 D CB 0.307 41.031 40.800 -0.128 0.000 1.471 263 D HN 0.533 nan 8.370 nan 0.000 0.533 264 N N 2.745 121.426 118.700 -0.032 0.000 2.705 264 N HA -0.113 4.627 4.740 0.000 0.000 0.255 264 N C -0.172 175.334 175.510 -0.006 0.000 1.008 264 N CA 2.126 55.164 53.050 -0.020 0.000 0.742 264 N CB -1.040 37.435 38.487 -0.020 0.000 0.906 264 N HN 1.033 nan 8.380 nan 0.000 0.541 265 G N -0.823 107.975 108.800 -0.003 0.000 2.334 265 G HA2 0.116 4.076 3.960 0.000 0.000 0.566 265 G HA3 0.116 4.076 3.960 0.000 0.000 0.566 265 G C -0.662 174.250 174.900 0.019 0.000 1.413 265 G CA -0.484 44.626 45.100 0.017 0.000 0.993 265 G HN 0.362 nan 8.290 nan 0.000 0.642 266 I N 0.869 121.459 120.570 0.033 0.000 2.396 266 I HA 0.271 4.441 4.170 0.000 0.000 0.289 266 I C 0.883 177.041 176.117 0.069 0.000 1.056 266 I CA -0.715 60.603 61.300 0.031 0.000 1.365 266 I CB 1.244 39.258 38.000 0.022 0.000 1.407 266 I HN 0.288 nan 8.210 nan 0.000 0.509 267 V N 7.940 127.883 119.914 0.048 0.000 2.521 267 V HA 0.213 4.333 4.120 0.000 0.000 0.286 267 V C 0.294 176.478 176.094 0.151 0.000 1.034 267 V CA -0.061 62.292 62.300 0.089 0.000 1.045 267 V CB 0.539 32.328 31.823 -0.056 0.000 0.974 267 V HN 0.554 nan 8.190 nan 0.000 0.480 268 I N 2.535 123.272 120.570 0.278 0.000 2.785 268 I HA 0.630 4.800 4.170 0.000 0.000 0.302 268 I C 0.054 176.360 176.117 0.315 0.000 1.069 268 I CA -0.902 60.539 61.300 0.236 0.000 1.045 268 I CB 2.118 40.222 38.000 0.173 0.000 1.236 268 I HN 0.716 nan 8.210 nan 0.000 0.429 269 N N 3.223 122.047 118.700 0.206 0.000 2.495 269 N HA 0.142 4.882 4.740 0.000 0.000 0.294 269 N C 0.588 176.109 175.510 0.019 0.000 1.276 269 N CA -0.592 52.550 53.050 0.155 0.000 0.973 269 N CB 0.524 39.082 38.487 0.118 0.000 1.143 269 N HN 0.795 nan 8.380 nan 0.000 0.589 270 E N 0.071 120.177 120.200 -0.156 0.000 2.333 270 E HA -0.224 4.126 4.350 0.000 0.000 0.198 270 E C 0.268 176.672 176.600 -0.326 0.000 1.007 270 E CA 1.465 57.700 56.400 -0.275 0.000 0.845 270 E CB -0.649 28.815 29.700 -0.394 0.000 0.766 270 E HN 0.697 nan 8.360 nan 0.000 0.507 271 H N 0.146 119.243 119.070 0.046 0.000 2.505 271 H HA 0.261 4.817 4.556 0.000 0.000 0.289 271 H C 0.272 175.614 175.328 0.023 0.000 1.052 271 H CA 0.111 56.177 56.048 0.031 0.000 1.156 271 H CB 0.430 30.213 29.762 0.035 0.000 1.507 271 H HN -0.085 nan 8.280 nan 0.000 0.548 272 M N -0.658 118.986 119.600 0.073 0.000 2.939 272 M HA -0.253 4.227 4.480 0.000 0.000 0.194 272 M C -0.450 175.889 176.300 0.065 0.000 0.617 272 M CA 0.727 56.056 55.300 0.048 0.000 0.734 272 M CB -2.328 30.280 32.600 0.014 0.000 2.637 272 M HN 0.466 nan 8.290 nan 0.000 0.316 273 Q N 0.871 120.730 119.800 0.099 0.000 2.259 273 Q HA 0.505 4.845 4.340 0.000 0.000 0.249 273 Q C 1.181 177.234 176.000 0.088 0.000 0.914 273 Q CA 0.275 56.131 55.803 0.089 0.000 0.904 273 Q CB 1.298 30.102 28.738 0.111 0.000 1.213 273 Q HN 0.496 nan 8.270 nan 0.000 0.428 274 T N -1.736 112.855 114.554 0.061 0.000 2.833 274 T HA 0.119 4.469 4.350 0.000 0.000 0.312 274 T C 1.227 175.960 174.700 0.055 0.000 1.085 274 T CA -0.301 61.832 62.100 0.055 0.000 0.955 274 T CB 0.354 69.238 68.868 0.028 0.000 1.353 274 T HN 0.462 nan 8.240 nan 0.000 0.544 275 S N 0.553 116.276 115.700 0.039 0.000 2.400 275 S HA -0.055 4.415 4.470 0.000 0.000 0.232 275 S C 0.798 175.423 174.600 0.042 0.000 1.025 275 S CA 1.074 59.295 58.200 0.035 0.000 0.993 275 S CB -0.548 62.663 63.200 0.018 0.000 0.808 275 S HN 0.820 nan 8.310 nan 0.000 0.478 276 D N 1.539 121.964 120.400 0.042 0.000 2.359 276 D HA 0.168 4.808 4.640 0.000 0.000 0.230 276 D C -1.614 174.720 176.300 0.057 0.000 1.118 276 D CA -2.419 51.612 54.000 0.051 0.000 0.844 276 D CB 1.481 42.315 40.800 0.057 0.000 1.059 276 D HN 0.021 nan 8.370 nan 0.000 0.493 277 P HA -0.139 nan 4.420 nan 0.000 0.220 277 P C 1.352 178.693 177.300 0.067 0.000 1.144 277 P CA 0.793 63.932 63.100 0.065 0.000 0.800 277 P CB 0.425 32.161 31.700 0.059 0.000 0.772 278 L N -1.502 119.771 121.223 0.083 0.000 2.592 278 L HA 0.207 4.547 4.340 0.000 0.000 0.227 278 L C 1.220 178.119 176.870 0.048 0.000 1.127 278 L CA 0.066 54.969 54.840 0.106 0.000 0.884 278 L CB -0.143 42.035 42.059 0.199 0.000 1.065 278 L HN -0.131 nan 8.230 nan 0.000 0.457 279 I N 0.162 120.739 120.570 0.013 0.000 2.389 279 I HA 0.307 4.477 4.170 0.000 0.000 0.288 279 I C -0.266 175.831 176.117 -0.033 0.000 0.999 279 I CA -0.186 61.078 61.300 -0.061 0.000 1.129 279 I CB 1.785 39.746 38.000 -0.066 0.000 1.288 279 I HN -0.005 nan 8.210 nan 0.000 0.444 280 M N 4.557 124.123 119.600 -0.057 0.000 2.762 280 M HA 0.835 5.315 4.480 0.000 0.000 0.306 280 M C -0.351 175.925 176.300 -0.040 0.000 1.223 280 M CA -0.631 54.651 55.300 -0.030 0.000 0.896 280 M CB 2.261 34.840 32.600 -0.037 0.000 1.684 280 M HN 0.645 nan 8.290 nan 0.000 0.491 281 A N 0.740 123.549 122.820 -0.018 0.000 2.498 281 A HA 0.925 5.245 4.320 0.000 0.000 0.298 281 A C -1.640 175.930 177.584 -0.022 0.000 1.075 281 A CA -0.758 51.269 52.037 -0.018 0.000 0.714 281 A CB 2.047 21.054 19.000 0.011 0.000 1.299 281 A HN 0.703 nan 8.150 nan 0.000 0.407 282 V N 0.580 120.475 119.914 -0.032 0.000 3.077 282 V HA 0.769 4.889 4.120 0.000 0.000 0.299 282 V C 0.278 176.346 176.094 -0.043 0.000 1.276 282 V CA 1.280 63.550 62.300 -0.049 0.000 0.993 282 V CB 1.514 33.299 31.823 -0.064 0.000 1.076 282 V HN 2.996 nan 8.190 nan 0.000 0.434 283 G N 4.980 113.749 108.800 -0.051 0.000 2.527 283 G HA2 -0.178 3.782 3.960 0.000 0.000 0.227 283 G HA3 -0.178 3.782 3.960 0.000 0.000 0.227 283 G C 0.115 175.005 174.900 -0.016 0.000 1.291 283 G CA 0.490 45.563 45.100 -0.044 0.000 0.904 283 G HN 0.969 nan 8.290 nan 0.000 0.577 284 D N -0.093 120.289 120.400 -0.029 0.000 2.265 284 D HA -0.124 4.516 4.640 0.000 0.000 0.208 284 D C 2.513 178.812 176.300 -0.002 0.000 0.977 284 D CA 2.190 56.176 54.000 -0.023 0.000 0.871 284 D CB -0.563 40.209 40.800 -0.048 0.000 0.925 284 D HN 0.966 nan 8.370 nan 0.000 0.485 285 C N -0.306 118.993 119.300 -0.001 0.000 2.539 285 C HA 0.596 5.056 4.460 0.000 0.000 0.268 285 C C 1.258 176.273 174.990 0.040 0.000 1.395 285 C CA -0.561 58.461 59.018 0.007 0.000 1.757 285 C CB -0.979 26.756 27.740 -0.009 0.000 1.851 285 C HN 0.136 nan 8.230 nan 0.000 0.545 286 A N 1.359 124.223 122.820 0.073 0.000 2.289 286 A HA 0.668 4.988 4.320 0.000 0.000 0.298 286 A C 0.040 177.775 177.584 0.251 0.000 1.208 286 A CA -0.270 51.851 52.037 0.139 0.000 0.845 286 A CB 0.222 19.293 19.000 0.118 0.000 1.125 286 A HN 0.617 nan 8.150 nan 0.000 0.517 287 R N 2.605 123.251 120.500 0.243 0.000 2.229 287 R HA 0.595 4.935 4.340 0.000 0.000 0.332 287 R C -1.048 175.536 176.300 0.474 0.000 0.989 287 R CA -0.310 55.953 56.100 0.271 0.000 0.842 287 R CB -0.157 30.243 30.300 0.168 0.000 1.119 287 R HN 0.680 nan 8.270 nan 0.000 0.456 288 F N 0.374 120.484 119.950 0.267 0.000 2.620 288 F HA 0.474 5.001 4.527 0.000 0.000 0.320 288 F C -0.781 174.941 175.800 -0.130 0.000 1.069 288 F CA -1.275 56.828 58.000 0.173 0.000 0.953 288 F CB 1.302 40.328 39.000 0.043 0.000 1.322 288 F HN 0.399 nan 8.300 nan 0.000 0.479 289 H N 1.552 120.257 119.070 -0.609 0.000 2.652 289 H HA 0.253 4.809 4.556 0.000 0.000 0.298 289 H C -0.818 174.290 175.328 -0.367 0.000 1.076 289 H CA -0.030 55.397 56.048 -1.036 0.000 1.360 289 H CB 1.453 30.331 29.762 -1.472 0.000 1.421 289 H HN 0.785 nan 8.280 nan 0.000 0.464 290 S N 4.089 119.332 115.700 -0.762 0.000 2.474 290 S HA 0.004 4.474 4.470 0.000 0.000 0.276 290 S C 1.150 175.561 174.600 -0.316 0.000 1.227 290 S CA -0.539 57.491 58.200 -0.284 0.000 1.050 290 S CB 1.207 64.323 63.200 -0.139 0.000 0.939 290 S HN 0.772 nan 8.310 nan 0.000 0.490 291 Q N 4.105 123.866 119.800 -0.064 0.000 2.084 291 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 291 Q C 1.806 177.759 176.000 -0.078 0.000 0.978 291 Q CA 1.850 57.642 55.803 -0.017 0.000 0.844 291 Q CB -0.302 28.447 28.738 0.018 0.000 0.898 291 Q HN 0.906 nan 8.270 nan 0.000 0.426 292 L N -1.329 119.827 121.223 -0.113 0.000 2.079 292 L HA -0.189 4.151 4.340 0.000 0.000 0.210 292 L C 1.248 177.824 176.870 -0.491 0.000 1.081 292 L CA 1.290 55.949 54.840 -0.302 0.000 0.752 292 L CB -0.242 41.587 42.059 -0.383 0.000 0.896 292 L HN 0.337 nan 8.230 nan 0.000 0.433 293 Y N -1.830 118.418 120.300 -0.087 0.000 2.467 293 Y HA 0.092 4.642 4.550 0.000 0.000 0.250 293 Y C 0.420 176.239 175.900 -0.135 0.000 1.155 293 Y CA -0.663 57.383 58.100 -0.090 0.000 1.249 293 Y CB 0.105 38.510 38.460 -0.093 0.000 1.146 293 Y HN 0.105 nan 8.280 nan 0.000 0.524 294 D N 1.910 122.244 120.400 -0.110 0.000 2.697 294 D HA -0.236 4.404 4.640 0.000 0.000 0.235 294 D C -0.126 176.081 176.300 -0.154 0.000 1.167 294 D CA 1.080 55.010 54.000 -0.117 0.000 0.656 294 D CB -0.497 40.333 40.800 0.050 0.000 1.025 294 D HN 0.689 nan 8.370 nan 0.000 0.419 295 R N -1.039 119.161 120.500 -0.500 0.000 2.728 295 R HA 0.568 4.908 4.340 0.000 0.000 0.274 295 R C -1.316 174.690 176.300 -0.489 0.000 1.032 295 R CA -1.203 54.732 56.100 -0.276 0.000 0.866 295 R CB 0.229 30.499 30.300 -0.049 0.000 1.263 295 R HN 0.004 nan 8.270 nan 0.000 0.475 296 W N 2.120 123.338 121.300 -0.137 0.000 2.311 296 W HA 0.476 5.136 4.660 0.000 0.000 0.310 296 W C 0.269 176.629 176.519 -0.264 0.000 1.274 296 W CA 0.101 57.341 57.345 -0.174 0.000 1.215 296 W CB 1.542 30.975 29.460 -0.045 0.000 1.227 296 W HN 0.541 nan 8.180 nan 0.000 0.523 297 V N 1.246 120.984 119.914 -0.294 0.000 3.160 297 V HA 0.739 4.859 4.120 0.000 0.000 0.310 297 V C -1.048 174.846 176.094 -0.333 0.000 1.181 297 V CA -1.865 60.234 62.300 -0.335 0.000 1.047 297 V CB 2.220 33.766 31.823 -0.461 0.000 1.068 297 V HN 0.546 nan 8.190 nan 0.000 0.441 298 R N 1.211 121.625 120.500 -0.144 0.000 2.515 298 R HA 0.746 5.086 4.340 0.000 0.000 0.291 298 R C -1.827 174.487 176.300 0.024 0.000 1.046 298 R CA -0.580 55.530 56.100 0.017 0.000 0.914 298 R CB 1.689 32.008 30.300 0.032 0.000 1.191 298 R HN 0.908 nan 8.270 nan 0.000 0.435 299 I N 3.148 123.798 120.570 0.132 0.000 2.441 299 I HA 0.289 4.459 4.170 0.000 0.000 0.295 299 I C -0.273 175.837 176.117 -0.011 0.000 0.994 299 I CA -0.711 60.621 61.300 0.053 0.000 1.144 299 I CB 2.180 40.261 38.000 0.136 0.000 1.314 299 I HN 0.541 nan 8.210 nan 0.000 0.445 300 E N 5.249 125.387 120.200 -0.104 0.000 2.256 300 E HA 0.411 4.761 4.350 0.000 0.000 0.243 300 E C -1.011 175.454 176.600 -0.226 0.000 0.925 300 E CA -0.391 55.923 56.400 -0.143 0.000 0.748 300 E CB 1.251 30.860 29.700 -0.151 0.000 1.206 300 E HN 0.665 nan 8.360 nan 0.000 0.428 301 S N -0.423 115.163 115.700 -0.190 0.000 2.587 301 S HA 0.210 4.680 4.470 0.000 0.000 0.269 301 S C 0.441 174.926 174.600 -0.192 0.000 1.154 301 S CA -0.820 57.234 58.200 -0.243 0.000 0.824 301 S CB 1.189 64.249 63.200 -0.233 0.000 1.118 301 S HN 0.079 nan 8.310 nan 0.000 0.462 302 V N 1.534 121.319 119.914 -0.215 0.000 2.295 302 V HA 0.003 4.123 4.120 0.000 0.000 0.246 302 V C -0.948 175.083 176.094 -0.105 0.000 1.049 302 V CA 1.960 64.204 62.300 -0.093 0.000 1.024 302 V CB -1.628 30.233 31.823 0.064 0.000 0.648 302 V HN 0.757 nan 8.190 nan 0.000 0.447 303 P HA -0.154 nan 4.420 nan 0.000 0.216 303 P C 1.575 178.777 177.300 -0.162 0.000 1.150 303 P CA 1.547 64.458 63.100 -0.315 0.000 0.837 303 P CB -0.168 30.940 31.700 -0.987 0.000 0.786 304 N N -0.170 118.438 118.700 -0.153 0.000 2.142 304 N HA -0.161 4.579 4.740 0.000 0.000 0.186 304 N C 1.629 177.082 175.510 -0.095 0.000 1.023 304 N CA 1.455 54.450 53.050 -0.092 0.000 0.852 304 N CB -0.302 38.154 38.487 -0.052 0.000 0.998 304 N HN -0.039 nan 8.380 nan 0.000 0.424 305 A N 1.710 124.478 122.820 -0.086 0.000 1.902 305 A HA -0.073 4.247 4.320 0.000 0.000 0.217 305 A C 2.437 179.988 177.584 -0.056 0.000 1.181 305 A CA 0.906 52.901 52.037 -0.071 0.000 0.623 305 A CB -0.701 18.262 19.000 -0.061 0.000 0.818 305 A HN 0.334 nan 8.150 nan 0.000 0.443 306 L N -0.938 120.262 121.223 -0.039 0.000 2.056 306 L HA -0.194 4.146 4.340 0.000 0.000 0.207 306 L C 2.693 179.553 176.870 -0.017 0.000 1.078 306 L CA 1.840 56.673 54.840 -0.012 0.000 0.749 306 L CB -0.555 41.515 42.059 0.019 0.000 0.901 306 L HN 0.630 nan 8.230 nan 0.000 0.433 307 E N 0.121 120.305 120.200 -0.026 0.000 2.051 307 E HA -0.269 4.081 4.350 0.000 0.000 0.192 307 E C 2.190 178.748 176.600 -0.070 0.000 0.991 307 E CA 1.364 57.747 56.400 -0.029 0.000 0.799 307 E CB 0.019 29.704 29.700 -0.025 0.000 0.748 307 E HN 0.503 nan 8.360 nan 0.000 0.449 308 Q N -0.149 119.582 119.800 -0.115 0.000 2.079 308 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 308 Q C 2.236 178.182 176.000 -0.089 0.000 0.974 308 Q CA 1.250 56.967 55.803 -0.143 0.000 0.840 308 Q CB -0.134 28.490 28.738 -0.189 0.000 0.898 308 Q HN 0.367 nan 8.270 nan 0.000 0.430 309 A N 1.318 124.098 122.820 -0.067 0.000 1.902 309 A HA -0.194 4.126 4.320 0.000 0.000 0.217 309 A C 1.996 179.559 177.584 -0.036 0.000 1.181 309 A CA 1.333 53.341 52.037 -0.050 0.000 0.623 309 A CB -0.380 18.599 19.000 -0.035 0.000 0.818 309 A HN 0.205 nan 8.150 nan 0.000 0.443 310 R N -0.623 119.863 120.500 -0.023 0.000 2.148 310 R HA -0.071 4.269 4.340 0.000 0.000 0.227 310 R C 2.267 178.562 176.300 -0.009 0.000 1.103 310 R CA 1.430 57.526 56.100 -0.006 0.000 0.983 310 R CB -0.182 30.123 30.300 0.007 0.000 0.874 310 R HN 0.615 nan 8.270 nan 0.000 0.451 311 K N 1.107 121.493 120.400 -0.023 0.000 2.062 311 K HA -0.056 4.264 4.320 0.000 0.000 0.205 311 K C 1.924 178.516 176.600 -0.013 0.000 1.051 311 K CA 1.002 57.279 56.287 -0.017 0.000 0.941 311 K CB 0.074 32.551 32.500 -0.039 0.000 0.719 311 K HN 0.081 nan 8.250 nan 0.000 0.440 312 I N 1.130 121.681 120.570 -0.032 0.000 2.226 312 I HA -0.255 3.915 4.170 0.000 0.000 0.245 312 I C 2.456 178.548 176.117 -0.042 0.000 1.100 312 I CA 1.183 62.459 61.300 -0.040 0.000 1.374 312 I CB -0.350 37.610 38.000 -0.066 0.000 1.057 312 I HN 0.271 nan 8.210 nan 0.000 0.413 313 A N 0.716 123.511 122.820 -0.040 0.000 1.902 313 A HA -0.168 4.152 4.320 0.000 0.000 0.217 313 A C 2.535 180.128 177.584 0.016 0.000 1.181 313 A CA 1.848 53.866 52.037 -0.031 0.000 0.623 313 A CB -0.771 18.221 19.000 -0.014 0.000 0.818 313 A HN 0.440 nan 8.150 nan 0.000 0.443 314 A N 0.153 122.986 122.820 0.021 0.000 1.845 314 A HA -0.103 4.217 4.320 0.000 0.000 0.215 314 A C 2.141 179.754 177.584 0.049 0.000 1.195 314 A CA 1.573 53.633 52.037 0.038 0.000 0.616 314 A CB -0.702 18.317 19.000 0.032 0.000 0.832 314 A HN 0.486 nan 8.150 nan 0.000 0.443 315 I N -0.835 119.760 120.570 0.041 0.000 2.127 315 I HA -0.257 3.913 4.170 0.000 0.000 0.241 315 I C 2.262 178.418 176.117 0.065 0.000 1.075 315 I CA 1.101 62.431 61.300 0.050 0.000 1.334 315 I CB -0.383 37.648 38.000 0.052 0.000 1.040 315 I HN 0.220 nan 8.210 nan 0.000 0.405 316 L N 0.133 121.390 121.223 0.055 0.000 2.191 316 L HA -0.204 4.136 4.340 0.000 0.000 0.212 316 L C 2.021 179.045 176.870 0.257 0.000 1.103 316 L CA 1.546 56.448 54.840 0.103 0.000 0.769 316 L CB -0.839 41.180 42.059 -0.067 0.000 0.908 316 L HN 0.377 nan 8.230 nan 0.000 0.438 317 C N -0.559 118.858 119.300 0.195 0.000 2.693 317 C HA 0.492 4.952 4.460 0.000 0.000 0.286 317 C C 1.617 176.680 174.990 0.121 0.000 1.277 317 C CA -0.056 59.090 59.018 0.213 0.000 1.705 317 C CB -1.380 26.469 27.740 0.182 0.000 1.879 317 C HN 0.746 nan 8.230 nan 0.000 0.607 318 G N 1.958 110.817 108.800 0.099 0.000 2.221 318 G HA2 -0.233 3.727 3.960 0.000 0.000 0.265 318 G HA3 -0.233 3.727 3.960 0.000 0.000 0.265 318 G C -0.151 174.778 174.900 0.047 0.000 1.041 318 G CA 0.223 45.360 45.100 0.061 0.000 0.807 318 G HN 0.620 nan 8.290 nan 0.000 0.502 319 K N -0.933 119.497 120.400 0.051 0.000 2.238 319 K HA 0.648 4.968 4.320 0.000 0.000 0.239 319 K C 0.306 176.929 176.600 0.038 0.000 0.987 319 K CA -1.089 55.223 56.287 0.042 0.000 0.857 319 K CB 2.258 34.785 32.500 0.044 0.000 1.154 319 K HN -0.002 nan 8.250 nan 0.000 0.439 320 V N 3.445 123.379 119.914 0.033 0.000 2.470 320 V HA 0.096 4.216 4.120 0.000 0.000 0.276 320 V C -2.021 174.093 176.094 0.034 0.000 1.040 320 V CA -1.244 61.077 62.300 0.034 0.000 1.008 320 V CB 0.080 31.920 31.823 0.028 0.000 0.990 320 V HN 0.650 nan 8.190 nan 0.000 0.477 321 P HA 0.370 nan 4.420 nan 0.000 0.277 321 P C -0.174 177.141 177.300 0.026 0.000 1.240 321 P CA -0.656 62.463 63.100 0.031 0.000 0.798 321 P CB 0.610 32.331 31.700 0.034 0.000 0.979 322 R N 1.160 121.673 120.500 0.021 0.000 2.694 322 R HA 0.143 4.483 4.340 0.000 0.000 0.268 322 R C 0.065 176.377 176.300 0.019 0.000 1.061 322 R CA -0.274 55.839 56.100 0.021 0.000 1.133 322 R CB 0.039 30.354 30.300 0.024 0.000 1.020 322 R HN 0.485 nan 8.270 nan 0.000 0.475 323 D N 1.881 122.292 120.400 0.019 0.000 2.400 323 D HA -0.064 4.576 4.640 0.000 0.000 0.238 323 D C 0.197 176.509 176.300 0.020 0.000 1.157 323 D CA 0.209 54.219 54.000 0.018 0.000 0.889 323 D CB 0.496 41.305 40.800 0.015 0.000 1.199 323 D HN 0.397 nan 8.370 nan 0.000 0.436 324 E N -0.064 120.148 120.200 0.020 0.000 2.568 324 E HA 0.177 4.527 4.350 0.000 0.000 0.262 324 E C -1.042 175.586 176.600 0.046 0.000 0.961 324 E CA -0.211 56.208 56.400 0.031 0.000 0.945 324 E CB 0.431 30.155 29.700 0.040 0.000 0.924 324 E HN 0.419 nan 8.360 nan 0.000 0.467 325 A N 3.475 126.337 122.820 0.071 0.000 2.340 325 A HA 0.665 4.985 4.320 0.000 0.000 0.331 325 A C -0.412 177.263 177.584 0.151 0.000 1.140 325 A CA -0.148 51.948 52.037 0.099 0.000 0.801 325 A CB 1.480 20.553 19.000 0.123 0.000 1.234 325 A HN 0.785 nan 8.150 nan 0.000 0.469 326 A N 3.051 125.963 122.820 0.154 0.000 2.540 326 A HA 0.526 4.846 4.320 0.000 0.000 0.239 326 A C -2.008 175.766 177.584 0.317 0.000 1.061 326 A CA -0.743 51.427 52.037 0.221 0.000 0.758 326 A CB -0.577 18.526 19.000 0.171 0.000 0.991 326 A HN 0.632 nan 8.150 nan 0.000 0.502 327 P HA 0.309 nan 4.420 nan 0.000 0.275 327 P C -0.548 177.029 177.300 0.461 0.000 1.228 327 P CA 0.023 63.320 63.100 0.328 0.000 0.786 327 P CB 0.653 32.506 31.700 0.256 0.000 0.927 328 W N 3.016 124.469 121.300 0.256 0.000 3.025 328 W HA 0.661 5.321 4.660 0.000 0.000 0.343 328 W C -2.477 174.286 176.519 0.406 0.000 1.246 328 W CA -1.147 56.402 57.345 0.340 0.000 1.178 328 W CB 0.554 30.270 29.460 0.426 0.000 1.463 328 W HN 0.531 nan 8.180 nan 0.000 0.578 329 F N 0.269 120.439 119.950 0.367 0.000 2.877 329 F HA 0.810 5.337 4.527 0.000 0.000 0.319 329 F C -2.139 173.822 175.800 0.268 0.000 1.174 329 F CA -1.607 56.404 58.000 0.017 0.000 0.903 329 F CB 0.878 39.732 39.000 -0.243 0.000 1.357 329 F HN 0.658 nan 8.300 nan 0.000 0.472 330 W N 0.759 121.881 121.300 -0.296 0.000 3.042 330 W HA 0.835 5.495 4.660 0.000 0.000 0.342 330 W C -1.955 174.424 176.519 -0.233 0.000 1.240 330 W CA -1.127 55.958 57.345 -0.433 0.000 1.166 330 W CB 1.267 30.653 29.460 -0.125 0.000 1.469 330 W HN 0.869 nan 8.180 nan 0.000 0.579 331 S N 1.088 116.731 115.700 -0.096 0.000 2.543 331 S HA 0.425 4.895 4.470 0.000 0.000 0.271 331 S C -2.115 172.595 174.600 0.184 0.000 1.148 331 S CA -0.633 57.564 58.200 -0.005 0.000 0.914 331 S CB 1.167 64.395 63.200 0.047 0.000 1.096 331 S HN 0.468 nan 8.310 nan 0.000 0.471 332 D N 3.409 123.922 120.400 0.187 0.000 2.425 332 D HA 0.405 5.045 4.640 0.000 0.000 0.240 332 D C -0.842 175.521 176.300 0.104 0.000 1.080 332 D CA -0.184 53.917 54.000 0.168 0.000 0.836 332 D CB 1.691 42.596 40.800 0.175 0.000 1.125 332 D HN 0.550 nan 8.370 nan 0.000 0.525 333 Q N 1.441 121.304 119.800 0.106 0.000 2.292 333 Q HA 0.274 4.614 4.340 0.000 0.000 0.270 333 Q C -0.763 175.238 176.000 0.002 0.000 1.024 333 Q CA -0.874 54.910 55.803 -0.032 0.000 0.768 333 Q CB 2.277 31.093 28.738 0.131 0.000 1.250 333 Q HN 0.441 nan 8.270 nan 0.000 0.447 334 Y N 1.225 121.541 120.300 0.027 0.000 3.305 334 Y HA -0.350 4.200 4.550 0.000 0.000 0.212 334 Y C 0.181 176.087 175.900 0.009 0.000 1.248 334 Y CA 0.901 58.995 58.100 -0.010 0.000 1.359 334 Y CB -2.034 36.383 38.460 -0.071 0.000 1.407 334 Y HN 0.889 nan 8.280 nan 0.000 0.572 335 E N -2.541 117.723 120.200 0.107 0.000 3.547 335 E HA -0.281 4.069 4.350 0.000 0.000 0.300 335 E C -0.009 176.637 176.600 0.077 0.000 0.857 335 E CA 1.003 57.450 56.400 0.078 0.000 1.039 335 E CB -1.008 28.732 29.700 0.066 0.000 1.524 335 E HN 0.639 nan 8.360 nan 0.000 0.457 336 I N 1.395 122.031 120.570 0.111 0.000 2.352 336 I HA 0.168 4.338 4.170 0.000 0.000 0.290 336 I C 1.226 177.388 176.117 0.075 0.000 1.036 336 I CA 0.022 61.380 61.300 0.096 0.000 1.336 336 I CB 1.077 39.172 38.000 0.159 0.000 1.407 336 I HN 0.028 nan 8.210 nan 0.000 0.497 337 G N 7.902 116.708 108.800 0.010 0.000 2.394 337 G HA2 0.477 4.437 3.960 0.000 0.000 0.298 337 G HA3 0.477 4.437 3.960 0.000 0.000 0.298 337 G C -0.394 174.468 174.900 -0.064 0.000 1.087 337 G CA -0.435 44.652 45.100 -0.023 0.000 1.035 337 G HN 0.488 nan 8.290 nan 0.000 0.420 338 L N 2.864 124.083 121.223 -0.008 0.000 2.265 338 L HA 0.487 4.827 4.340 0.000 0.000 0.289 338 L C 0.182 176.922 176.870 -0.216 0.000 1.033 338 L CA -0.451 54.358 54.840 -0.052 0.000 0.814 338 L CB 1.258 43.401 42.059 0.140 0.000 1.203 338 L HN 0.337 nan 8.230 nan 0.000 0.423 339 K N 5.295 125.456 120.400 -0.398 0.000 2.471 339 K HA 0.705 5.025 4.320 0.000 0.000 0.252 339 K C -1.021 175.224 176.600 -0.592 0.000 0.938 339 K CA -0.753 55.086 56.287 -0.747 0.000 0.796 339 K CB 2.598 34.199 32.500 -1.498 0.000 1.161 339 K HN 0.519 nan 8.250 nan 0.000 0.425 340 M N 0.534 119.910 119.600 -0.373 0.000 2.393 340 M HA 0.560 5.040 4.480 0.000 0.000 0.299 340 M C -1.502 175.048 176.300 0.416 0.000 1.103 340 M CA -0.902 54.423 55.300 0.042 0.000 0.910 340 M CB 2.006 34.565 32.600 -0.068 0.000 1.659 340 M HN 0.258 nan 8.290 nan 0.000 0.445 341 V N 3.316 123.506 119.914 0.461 0.000 2.680 341 V HA 1.022 5.142 4.120 0.000 0.000 0.309 341 V C 0.144 176.398 176.094 0.268 0.000 1.052 341 V CA 0.903 63.447 62.300 0.408 0.000 0.908 341 V CB 1.192 33.118 31.823 0.171 0.000 1.001 341 V HN 1.816 nan 8.190 nan 0.000 0.431 342 G N 4.642 113.615 108.800 0.290 0.000 2.757 342 G HA2 -0.086 3.874 3.960 0.000 0.000 0.638 342 G HA3 -0.086 3.874 3.960 0.000 0.000 0.638 342 G C -1.283 173.662 174.900 0.076 0.000 1.344 342 G CA -0.284 44.982 45.100 0.276 0.000 0.855 342 G HN 1.253 nan 8.290 nan 0.000 0.537 343 L N 0.865 121.988 121.223 -0.165 0.000 2.319 343 L HA 0.481 4.822 4.340 0.000 0.000 0.281 343 L C 1.609 178.357 176.870 -0.204 0.000 1.005 343 L CA -0.193 54.443 54.840 -0.340 0.000 0.828 343 L CB 1.915 43.522 42.059 -0.754 0.000 1.227 343 L HN 0.931 nan 8.230 nan 0.000 0.415 344 S N 0.128 115.728 115.700 -0.167 0.000 2.522 344 S HA -0.065 4.405 4.470 0.000 0.000 0.227 344 S C 0.655 175.344 174.600 0.148 0.000 0.986 344 S CA -0.133 58.008 58.200 -0.099 0.000 0.929 344 S CB -0.145 62.718 63.200 -0.562 0.000 0.769 344 S HN 0.710 nan 8.310 nan 0.000 0.529 345 E N 1.349 121.573 120.200 0.040 0.000 2.652 345 E HA 0.227 4.577 4.350 0.000 0.000 0.255 345 E C 1.105 177.765 176.600 0.100 0.000 0.952 345 E CA 0.872 57.311 56.400 0.064 0.000 0.947 345 E CB -0.479 29.208 29.700 -0.021 0.000 0.912 345 E HN 0.594 nan 8.360 nan 0.000 0.489 346 G N 3.525 112.368 108.800 0.072 0.000 2.157 346 G HA2 -0.328 3.632 3.960 0.000 0.000 0.239 346 G HA3 -0.328 3.632 3.960 0.000 0.000 0.239 346 G C -0.098 174.836 174.900 0.056 0.000 0.982 346 G CA 0.295 45.415 45.100 0.033 0.000 0.650 346 G HN 0.750 nan 8.290 nan 0.000 0.527 347 Y N 0.852 121.233 120.300 0.136 0.000 2.480 347 Y HA 0.469 5.019 4.550 0.000 0.000 0.338 347 Y C 0.870 176.848 175.900 0.130 0.000 1.220 347 Y CA -0.427 57.777 58.100 0.173 0.000 1.430 347 Y CB 0.744 39.383 38.460 0.299 0.000 1.311 347 Y HN 0.142 nan 8.280 nan 0.000 0.575 348 D N 0.715 121.213 120.400 0.163 0.000 2.469 348 D HA 0.181 4.821 4.640 0.000 0.000 0.215 348 D C 0.006 176.412 176.300 0.178 0.000 1.154 348 D CA -0.403 53.631 54.000 0.057 0.000 0.832 348 D CB 0.373 41.197 40.800 0.041 0.000 1.008 348 D HN 0.635 nan 8.370 nan 0.000 0.506 349 R N 0.589 121.301 120.500 0.355 0.000 2.728 349 R HA 0.414 4.754 4.340 0.000 0.000 0.259 349 R C -1.809 174.584 176.300 0.154 0.000 1.057 349 R CA -0.817 55.423 56.100 0.232 0.000 0.908 349 R CB 1.082 31.456 30.300 0.124 0.000 1.259 349 R HN 0.143 nan 8.270 nan 0.000 0.472 350 I N 1.111 121.683 120.570 0.004 0.000 2.646 350 I HA 0.608 4.778 4.170 0.000 0.000 0.299 350 I C -0.882 175.187 176.117 -0.081 0.000 1.036 350 I CA -1.158 60.028 61.300 -0.190 0.000 1.074 350 I CB 2.228 39.967 38.000 -0.436 0.000 1.258 350 I HN 0.469 nan 8.210 nan 0.000 0.430 351 I N 5.487 126.039 120.570 -0.030 0.000 2.439 351 I HA 0.334 4.504 4.170 0.000 0.000 0.285 351 I C -0.592 175.579 176.117 0.089 0.000 1.021 351 I CA -0.955 60.360 61.300 0.025 0.000 1.091 351 I CB 2.063 40.078 38.000 0.024 0.000 1.242 351 I HN 0.355 nan 8.210 nan 0.000 0.439 352 V N 6.837 126.759 119.914 0.014 0.000 2.432 352 V HA 0.292 4.412 4.120 0.000 0.000 0.271 352 V C 0.478 176.619 176.094 0.078 0.000 1.046 352 V CA -0.489 61.817 62.300 0.009 0.000 0.945 352 V CB 1.164 32.914 31.823 -0.121 0.000 0.992 352 V HN 0.647 nan 8.190 nan 0.000 0.471 353 R N 3.992 124.605 120.500 0.189 0.000 2.280 353 R HA 0.582 4.922 4.340 0.000 0.000 0.326 353 R C 0.416 176.806 176.300 0.151 0.000 1.080 353 R CA 0.753 56.969 56.100 0.192 0.000 1.002 353 R CB 0.318 30.841 30.300 0.371 0.000 1.136 353 R HN 1.075 nan 8.270 nan 0.000 0.509 354 G N 1.062 109.913 108.800 0.085 0.000 2.352 354 G HA2 -0.176 3.784 3.960 0.000 0.000 0.324 354 G HA3 -0.176 3.784 3.960 0.000 0.000 0.324 354 G C -1.379 173.533 174.900 0.020 0.000 1.249 354 G CA -0.328 44.822 45.100 0.083 0.000 1.053 354 G HN 0.519 nan 8.290 nan 0.000 0.492 355 S N -0.884 114.832 115.700 0.026 0.000 2.502 355 S HA 0.612 5.082 4.470 0.000 0.000 0.304 355 S C 1.365 175.884 174.600 -0.134 0.000 1.097 355 S CA -0.382 57.783 58.200 -0.058 0.000 1.045 355 S CB 1.148 64.339 63.200 -0.014 0.000 1.019 355 S HN 0.917 nan 8.310 nan 0.000 0.481 356 L N 3.789 124.795 121.223 -0.361 0.000 2.549 356 L HA 0.065 4.405 4.340 0.000 0.000 0.229 356 L C 2.405 179.231 176.870 -0.074 0.000 1.158 356 L CA 0.851 55.364 54.840 -0.546 0.000 0.842 356 L CB -0.593 41.150 42.059 -0.526 0.000 0.952 356 L HN 0.815 nan 8.230 nan 0.000 0.452 357 A N -0.101 122.707 122.820 -0.019 0.000 2.167 357 A HA -0.021 4.299 4.320 0.000 0.000 0.214 357 A C 0.911 178.573 177.584 0.130 0.000 1.151 357 A CA 0.331 52.389 52.037 0.035 0.000 0.735 357 A CB -0.122 18.873 19.000 -0.009 0.000 0.802 357 A HN 0.549 nan 8.150 nan 0.000 0.467 358 Q N -0.627 119.284 119.800 0.185 0.000 2.413 358 Q HA 0.466 4.806 4.340 0.000 0.000 0.276 358 Q C -3.038 173.139 176.000 0.296 0.000 1.099 358 Q CA -2.517 53.413 55.803 0.210 0.000 0.814 358 Q CB 2.115 30.928 28.738 0.124 0.000 1.379 358 Q HN 0.053 nan 8.270 nan 0.000 0.436 359 P HA 0.108 nan 4.420 nan 0.000 0.225 359 P C -1.154 176.071 177.300 -0.124 0.000 1.813 359 P CA 0.432 63.592 63.100 0.100 0.000 1.013 359 P CB -0.311 31.519 31.700 0.217 0.000 1.961 360 D N 2.916 123.207 120.400 -0.181 0.000 2.491 360 D HA 0.276 4.916 4.640 0.000 0.000 0.232 360 D C -1.215 175.051 176.300 -0.058 0.000 1.334 360 D CA -0.310 53.592 54.000 -0.164 0.000 0.909 360 D CB -0.101 40.683 40.800 -0.027 0.000 1.513 360 D HN 0.093 nan 8.370 nan 0.000 0.514 361 F N -0.715 119.153 119.950 -0.137 0.000 2.807 361 F HA 0.781 5.308 4.527 0.000 0.000 0.316 361 F C -1.460 174.264 175.800 -0.126 0.000 1.162 361 F CA -0.976 56.952 58.000 -0.121 0.000 0.910 361 F CB 1.015 39.918 39.000 -0.161 0.000 1.314 361 F HN -0.084 nan 8.300 nan 0.000 0.454 362 S N 0.764 116.597 115.700 0.223 0.000 2.521 362 S HA 0.785 5.255 4.470 0.000 0.000 0.295 362 S C -1.456 173.176 174.600 0.053 0.000 1.098 362 S CA -0.739 57.480 58.200 0.033 0.000 0.999 362 S CB 2.055 65.201 63.200 -0.091 0.000 1.034 362 S HN 0.621 nan 8.310 nan 0.000 0.483 363 V N 3.820 123.696 119.914 -0.064 0.000 2.378 363 V HA 0.499 4.619 4.120 0.000 0.000 0.288 363 V C -1.237 174.717 176.094 -0.234 0.000 1.016 363 V CA -0.582 61.666 62.300 -0.087 0.000 0.840 363 V CB 0.709 32.501 31.823 -0.052 0.000 0.994 363 V HN 0.782 nan 8.190 nan 0.000 0.431 364 F N 4.245 124.160 119.950 -0.059 0.000 2.410 364 F HA 0.562 5.089 4.527 0.000 0.000 0.349 364 F C -0.176 175.554 175.800 -0.117 0.000 1.117 364 F CA -0.594 57.414 58.000 0.014 0.000 1.104 364 F CB 0.918 39.932 39.000 0.024 0.000 1.122 364 F HN 0.369 nan 8.300 nan 0.000 0.483 365 Y N 4.203 124.583 120.300 0.132 0.000 2.335 365 Y HA 0.572 5.122 4.550 0.000 0.000 0.339 365 Y C -0.124 175.882 175.900 0.176 0.000 0.987 365 Y CA -0.766 57.372 58.100 0.063 0.000 1.140 365 Y CB 0.804 39.244 38.460 -0.034 0.000 1.173 365 Y HN 0.303 nan 8.280 nan 0.000 0.486 366 L N 3.090 124.489 121.223 0.293 0.000 2.341 366 L HA 0.599 4.939 4.340 0.000 0.000 0.267 366 L C -0.604 176.424 176.870 0.263 0.000 1.009 366 L CA -1.128 53.861 54.840 0.249 0.000 0.819 366 L CB 2.385 44.542 42.059 0.163 0.000 1.323 366 L HN 0.484 nan 8.230 nan 0.000 0.425 367 Q N 1.012 120.933 119.800 0.202 0.000 2.394 367 Q HA 0.501 4.841 4.340 0.000 0.000 0.261 367 Q C 0.205 176.272 176.000 0.112 0.000 1.023 367 Q CA 0.325 56.225 55.803 0.161 0.000 0.720 367 Q CB 1.591 30.424 28.738 0.159 0.000 1.241 367 Q HN 0.873 nan 8.270 nan 0.000 0.483 368 G N 3.838 112.692 108.800 0.090 0.000 2.536 368 G HA2 -0.315 3.645 3.960 0.000 0.000 0.280 368 G HA3 -0.315 3.645 3.960 0.000 0.000 0.280 368 G C 0.028 174.965 174.900 0.062 0.000 1.152 368 G CA 0.349 45.488 45.100 0.064 0.000 0.970 368 G HN 0.718 nan 8.290 nan 0.000 0.549 369 D N 1.105 121.534 120.400 0.049 0.000 2.349 369 D HA 0.154 4.794 4.640 0.000 0.000 0.214 369 D C 1.285 177.613 176.300 0.046 0.000 1.063 369 D CA 0.204 54.227 54.000 0.038 0.000 0.847 369 D CB 0.317 41.130 40.800 0.022 0.000 0.933 369 D HN 0.497 nan 8.370 nan 0.000 0.513 370 R N 1.161 121.701 120.500 0.067 0.000 2.312 370 R HA 0.359 4.699 4.340 0.000 0.000 0.311 370 R C -0.767 175.606 176.300 0.122 0.000 1.004 370 R CA -0.437 55.709 56.100 0.077 0.000 0.902 370 R CB 1.231 31.571 30.300 0.068 0.000 1.073 370 R HN -0.264 nan 8.270 nan 0.000 0.457 371 V N 7.274 127.265 119.914 0.128 0.000 2.427 371 V HA 0.054 4.174 4.120 0.000 0.000 0.268 371 V C 1.253 177.477 176.094 0.216 0.000 1.046 371 V CA 0.066 62.485 62.300 0.198 0.000 0.970 371 V CB 1.145 33.099 31.823 0.217 0.000 1.001 371 V HN 0.856 nan 8.190 nan 0.000 0.476 372 L N 4.027 125.420 121.223 0.283 0.000 2.253 372 L HA 0.465 4.805 4.340 0.000 0.000 0.205 372 L C 0.947 178.023 176.870 0.345 0.000 1.078 372 L CA 1.002 56.052 54.840 0.350 0.000 0.805 372 L CB 0.067 42.343 42.059 0.361 0.000 0.963 372 L HN 0.768 nan 8.230 nan 0.000 0.459 373 A N -0.900 122.096 122.820 0.293 0.000 2.601 373 A HA 0.680 5.000 4.320 0.000 0.000 0.291 373 A C -1.611 176.121 177.584 0.247 0.000 1.075 373 A CA -0.419 51.748 52.037 0.216 0.000 0.671 373 A CB 1.648 20.675 19.000 0.045 0.000 1.277 373 A HN -0.229 nan 8.150 nan 0.000 0.417 374 V N 1.559 121.559 119.914 0.143 0.000 2.569 374 V HA 0.454 4.574 4.120 0.000 0.000 0.301 374 V C -1.579 174.558 176.094 0.072 0.000 1.044 374 V CA -0.722 61.577 62.300 -0.002 0.000 0.874 374 V CB 1.932 33.617 31.823 -0.229 0.000 1.002 374 V HN 0.829 nan 8.190 nan 0.000 0.424 375 D N 3.010 123.478 120.400 0.113 0.000 2.280 375 D HA 0.578 5.218 4.640 0.000 0.000 0.236 375 D C 0.223 176.528 176.300 0.009 0.000 1.082 375 D CA 0.055 54.129 54.000 0.123 0.000 0.834 375 D CB 2.041 43.012 40.800 0.284 0.000 1.100 375 D HN 0.749 nan 8.370 nan 0.000 0.486 376 T N -1.413 113.102 114.554 -0.065 0.000 2.856 376 T HA 0.659 5.009 4.350 0.000 0.000 0.283 376 T C -0.368 174.153 174.700 -0.299 0.000 1.008 376 T CA -0.814 61.187 62.100 -0.166 0.000 0.997 376 T CB 1.417 70.236 68.868 -0.081 0.000 0.992 376 T HN -0.008 nan 8.240 nan 0.000 0.454 377 V N 3.851 123.457 119.914 -0.513 0.000 2.409 377 V HA 0.415 4.535 4.120 0.000 0.000 0.290 377 V C -0.012 175.821 176.094 -0.436 0.000 1.017 377 V CA -0.945 60.998 62.300 -0.596 0.000 0.841 377 V CB 0.752 31.826 31.823 -1.248 0.000 1.003 377 V HN 1.062 nan 8.190 nan 0.000 0.426 378 N N 3.810 122.360 118.700 -0.249 0.000 2.725 378 N HA -0.179 4.561 4.740 0.000 0.000 0.249 378 N C 0.243 175.670 175.510 -0.138 0.000 1.103 378 N CA 0.904 53.857 53.050 -0.161 0.000 0.707 378 N CB -0.515 37.894 38.487 -0.131 0.000 1.043 378 N HN 0.753 nan 8.380 nan 0.000 0.553 379 R N 0.119 120.534 120.500 -0.142 0.000 2.629 379 R HA 0.162 4.502 4.340 0.000 0.000 0.277 379 R C -1.612 174.669 176.300 -0.032 0.000 1.637 379 R CA -1.193 54.859 56.100 -0.079 0.000 1.663 379 R CB 1.280 31.536 30.300 -0.074 0.000 1.228 379 R HN 0.060 nan 8.270 nan 0.000 0.632 380 P HA -0.125 nan 4.420 nan 0.000 0.218 380 P C 1.249 178.574 177.300 0.042 0.000 1.149 380 P CA 0.937 64.038 63.100 0.002 0.000 0.817 380 P CB 0.493 32.164 31.700 -0.048 0.000 0.785 381 V N 0.912 120.829 119.914 0.006 0.000 2.346 381 V HA -0.144 3.976 4.120 0.000 0.000 0.244 381 V C 2.604 178.696 176.094 -0.003 0.000 1.037 381 V CA 1.671 63.965 62.300 -0.008 0.000 1.029 381 V CB -1.102 30.712 31.823 -0.014 0.000 0.663 381 V HN 0.104 nan 8.190 nan 0.000 0.454 382 E N -0.557 119.655 120.200 0.021 0.000 2.153 382 E HA -0.231 4.119 4.350 0.000 0.000 0.194 382 E C 2.010 178.622 176.600 0.020 0.000 0.988 382 E CA 1.373 57.795 56.400 0.036 0.000 0.811 382 E CB -0.173 29.564 29.700 0.062 0.000 0.746 382 E HN 0.619 nan 8.360 nan 0.000 0.466 383 F N 2.511 122.392 119.950 -0.116 0.000 2.084 383 F HA -0.192 4.335 4.527 0.000 0.000 0.296 383 F C 2.061 177.753 175.800 -0.181 0.000 1.111 383 F CA 1.763 59.667 58.000 -0.160 0.000 1.224 383 F CB -0.427 38.455 39.000 -0.197 0.000 0.991 383 F HN -0.085 nan 8.300 nan 0.000 0.471 384 N N 0.154 118.672 118.700 -0.304 0.000 2.104 384 N HA -0.224 4.516 4.740 0.000 0.000 0.190 384 N C 1.778 177.091 175.510 -0.330 0.000 1.024 384 N CA 1.938 54.744 53.050 -0.407 0.000 0.853 384 N CB -0.297 38.072 38.487 -0.196 0.000 1.008 384 N HN 0.522 nan 8.380 nan 0.000 0.424 385 Q N -0.735 118.951 119.800 -0.191 0.000 2.119 385 Q HA 0.004 4.344 4.340 0.000 0.000 0.201 385 Q C 2.029 177.957 176.000 -0.120 0.000 0.972 385 Q CA 1.424 57.156 55.803 -0.119 0.000 0.847 385 Q CB -0.009 28.701 28.738 -0.046 0.000 0.903 385 Q HN 0.322 nan 8.270 nan 0.000 0.433 386 S N 0.874 116.487 115.700 -0.145 0.000 2.382 386 S HA -0.142 4.328 4.470 0.000 0.000 0.228 386 S C 1.621 176.125 174.600 -0.161 0.000 1.027 386 S CA 1.110 59.257 58.200 -0.090 0.000 0.991 386 S CB -0.070 63.078 63.200 -0.086 0.000 0.823 386 S HN 0.285 nan 8.310 nan 0.000 0.469 387 K N 1.202 121.390 120.400 -0.353 0.000 2.113 387 K HA -0.218 4.102 4.320 0.000 0.000 0.208 387 K C 2.361 178.876 176.600 -0.143 0.000 1.047 387 K CA 1.454 57.557 56.287 -0.306 0.000 0.928 387 K CB -0.175 32.037 32.500 -0.480 0.000 0.716 387 K HN 0.404 nan 8.250 nan 0.000 0.446 388 Q N 0.946 120.668 119.800 -0.130 0.000 2.119 388 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 388 Q C 2.038 178.016 176.000 -0.035 0.000 0.972 388 Q CA 1.123 56.883 55.803 -0.072 0.000 0.847 388 Q CB 0.024 28.720 28.738 -0.069 0.000 0.903 388 Q HN 0.343 nan 8.270 nan 0.000 0.433 389 I N 0.715 121.275 120.570 -0.017 0.000 2.208 389 I HA -0.302 3.868 4.170 0.000 0.000 0.245 389 I C 2.001 178.129 176.117 0.019 0.000 1.097 389 I CA 0.739 62.050 61.300 0.018 0.000 1.363 389 I CB -0.245 37.797 38.000 0.070 0.000 1.051 389 I HN 0.302 nan 8.210 nan 0.000 0.413 390 I N 0.303 120.885 120.570 0.021 0.000 2.235 390 I HA -0.178 3.992 4.170 0.000 0.000 0.241 390 I C 2.623 178.730 176.117 -0.017 0.000 1.085 390 I CA 1.635 62.949 61.300 0.022 0.000 1.378 390 I CB -1.805 36.241 38.000 0.077 0.000 1.076 390 I HN 0.191 nan 8.210 nan 0.000 0.415 391 T N 1.056 115.605 114.554 -0.009 0.000 2.759 391 T HA -0.152 4.198 4.350 0.000 0.000 0.269 391 T C 1.088 175.774 174.700 -0.024 0.000 1.042 391 T CA 1.477 63.570 62.100 -0.011 0.000 1.140 391 T CB -0.177 68.689 68.868 -0.003 0.000 0.864 391 T HN 0.276 nan 8.240 nan 0.000 0.455 392 D N 0.302 120.687 120.400 -0.024 0.000 2.402 392 D HA 0.159 4.799 4.640 0.000 0.000 0.216 392 D C 0.279 176.564 176.300 -0.024 0.000 1.128 392 D CA -0.101 53.885 54.000 -0.022 0.000 0.833 392 D CB 0.094 40.883 40.800 -0.019 0.000 0.971 392 D HN 0.276 nan 8.370 nan 0.000 0.503 393 R N 0.719 121.201 120.500 -0.030 0.000 3.301 393 R HA -0.178 4.162 4.340 0.000 0.000 0.249 393 R C -0.229 176.062 176.300 -0.013 0.000 0.964 393 R CA 0.255 56.338 56.100 -0.027 0.000 0.653 393 R CB -2.105 28.172 30.300 -0.040 0.000 1.043 393 R HN 0.302 nan 8.270 nan 0.000 0.454 394 L N 2.211 123.430 121.223 -0.007 0.000 2.455 394 L HA 0.124 4.464 4.340 0.000 0.000 0.272 394 L C -0.962 175.905 176.870 -0.004 0.000 1.174 394 L CA -1.419 53.417 54.840 -0.006 0.000 0.869 394 L CB 0.181 42.236 42.059 -0.006 0.000 1.130 394 L HN -0.048 nan 8.230 nan 0.000 0.474 395 P HA 0.052 nan 4.420 nan 0.000 0.226 395 P C -0.194 177.097 177.300 -0.015 0.000 1.783 395 P CA -0.188 62.908 63.100 -0.008 0.000 0.980 395 P CB -0.203 31.492 31.700 -0.008 0.000 1.967 396 V N -0.650 119.253 119.914 -0.018 0.000 2.740 396 V HA 0.168 4.288 4.120 0.000 0.000 0.303 396 V C 0.458 176.522 176.094 -0.050 0.000 1.054 396 V CA -0.529 61.748 62.300 -0.039 0.000 1.106 396 V CB 0.059 31.851 31.823 -0.052 0.000 0.957 396 V HN 0.186 nan 8.190 nan 0.000 0.486 397 E N 5.639 125.804 120.200 -0.058 0.000 2.220 397 E HA 0.151 4.501 4.350 0.000 0.000 0.272 397 E C -1.769 174.779 176.600 -0.086 0.000 1.099 397 E CA -1.226 55.139 56.400 -0.058 0.000 0.907 397 E CB 0.803 30.472 29.700 -0.051 0.000 1.022 397 E HN 0.620 nan 8.360 nan 0.000 0.428 398 P HA -0.260 nan 4.420 nan 0.000 0.216 398 P C 1.075 178.315 177.300 -0.099 0.000 1.153 398 P CA 1.181 64.228 63.100 -0.089 0.000 0.858 398 P CB 0.080 31.754 31.700 -0.043 0.000 0.789 399 N N 0.057 118.715 118.700 -0.070 0.000 2.364 399 N HA -0.142 4.598 4.740 0.000 0.000 0.183 399 N C 1.430 176.894 175.510 -0.077 0.000 1.022 399 N CA 1.279 54.292 53.050 -0.062 0.000 0.883 399 N CB -1.069 37.393 38.487 -0.042 0.000 0.965 399 N HN 0.257 nan 8.380 nan 0.000 0.438 400 L N 0.134 121.300 121.223 -0.096 0.000 2.477 400 L HA 0.173 4.513 4.340 0.000 0.000 0.220 400 L C 2.351 179.130 176.870 -0.151 0.000 1.106 400 L CA -0.013 54.767 54.840 -0.100 0.000 0.851 400 L CB -0.190 41.818 42.059 -0.085 0.000 0.994 400 L HN 0.009 nan 8.230 nan 0.000 0.462 401 L N 0.169 121.245 121.223 -0.245 0.000 2.081 401 L HA -0.178 4.162 4.340 0.000 0.000 0.212 401 L C 2.361 179.070 176.870 -0.267 0.000 1.080 401 L CA 1.628 56.201 54.840 -0.445 0.000 0.754 401 L CB -0.904 40.698 42.059 -0.762 0.000 0.893 401 L HN 0.358 nan 8.230 nan 0.000 0.433 402 G N -1.849 106.867 108.800 -0.141 0.000 2.985 402 G HA2 -0.126 3.834 3.960 0.000 0.000 0.209 402 G HA3 -0.126 3.834 3.960 0.000 0.000 0.209 402 G C 0.255 175.140 174.900 -0.026 0.000 1.165 402 G CA -0.170 44.903 45.100 -0.044 0.000 0.776 402 G HN 0.168 nan 8.290 nan 0.000 0.541 403 D N 0.923 121.296 120.400 -0.045 0.000 2.422 403 D HA 0.143 4.783 4.640 0.000 0.000 0.227 403 D C 1.150 177.442 176.300 -0.014 0.000 1.190 403 D CA -0.243 53.740 54.000 -0.028 0.000 0.905 403 D CB 0.543 41.322 40.800 -0.036 0.000 1.034 403 D HN 0.288 nan 8.370 nan 0.000 0.507 404 E N 1.120 121.321 120.200 0.002 0.000 2.472 404 E HA -0.116 4.234 4.350 0.000 0.000 0.200 404 E C 1.576 178.179 176.600 0.005 0.000 1.046 404 E CA 0.380 56.787 56.400 0.013 0.000 0.871 404 E CB 0.210 29.924 29.700 0.023 0.000 0.806 404 E HN 0.462 nan 8.360 nan 0.000 0.533 405 S N -0.121 115.577 115.700 -0.003 0.000 2.522 405 S HA 0.003 4.473 4.470 0.000 0.000 0.227 405 S C 0.862 175.457 174.600 -0.008 0.000 0.986 405 S CA -0.129 58.068 58.200 -0.004 0.000 0.929 405 S CB 0.207 63.403 63.200 -0.007 0.000 0.769 405 S HN -0.080 nan 8.310 nan 0.000 0.529 406 V N 3.718 123.625 119.914 -0.012 0.000 2.347 406 V HA 0.433 4.553 4.120 0.000 0.000 0.280 406 V C -2.565 173.522 176.094 -0.012 0.000 1.021 406 V CA -2.206 60.084 62.300 -0.016 0.000 0.847 406 V CB 0.988 32.795 31.823 -0.027 0.000 0.990 406 V HN 0.169 nan 8.190 nan 0.000 0.444 407 P HA 0.026 nan 4.420 nan 0.000 0.265 407 P C 0.731 178.029 177.300 -0.002 0.000 1.193 407 P CA -0.181 62.919 63.100 -0.001 0.000 0.765 407 P CB 0.706 32.404 31.700 -0.003 0.000 0.823 408 L N 4.643 125.874 121.223 0.014 0.000 2.127 408 L HA -0.182 4.158 4.340 0.000 0.000 0.211 408 L C 2.097 178.970 176.870 0.005 0.000 1.089 408 L CA 1.937 56.788 54.840 0.019 0.000 0.757 408 L CB -0.866 41.238 42.059 0.075 0.000 0.899 408 L HN 0.316 nan 8.230 nan 0.000 0.434 409 K N -0.183 120.218 120.400 0.001 0.000 2.063 409 K HA -0.248 4.072 4.320 0.000 0.000 0.208 409 K C 1.954 178.546 176.600 -0.013 0.000 1.048 409 K CA 1.875 58.157 56.287 -0.008 0.000 0.928 409 K CB -0.105 32.389 32.500 -0.010 0.000 0.713 409 K HN 0.718 nan 8.250 nan 0.000 0.442 410 E N 0.167 120.359 120.200 -0.014 0.000 2.285 410 E HA -0.125 4.225 4.350 0.000 0.000 0.194 410 E C 1.890 178.477 176.600 -0.022 0.000 0.997 410 E CA 0.685 57.075 56.400 -0.017 0.000 0.845 410 E CB -0.190 29.501 29.700 -0.016 0.000 0.782 410 E HN 0.340 nan 8.360 nan 0.000 0.491 411 I N 1.101 121.655 120.570 -0.027 0.000 2.252 411 I HA -0.222 3.948 4.170 0.000 0.000 0.245 411 I C 2.431 178.529 176.117 -0.031 0.000 1.102 411 I CA 1.054 62.331 61.300 -0.038 0.000 1.385 411 I CB -0.166 37.798 38.000 -0.060 0.000 1.064 411 I HN 0.161 nan 8.210 nan 0.000 0.414 412 I N 0.730 121.287 120.570 -0.022 0.000 2.252 412 I HA -0.247 3.923 4.170 0.000 0.000 0.245 412 I C 2.791 178.897 176.117 -0.018 0.000 1.102 412 I CA 1.190 62.480 61.300 -0.017 0.000 1.385 412 I CB -0.407 37.586 38.000 -0.013 0.000 1.064 412 I HN 0.163 nan 8.210 nan 0.000 0.414 413 A N 0.757 123.566 122.820 -0.018 0.000 1.933 413 A HA -0.167 4.153 4.320 0.000 0.000 0.218 413 A C 2.522 180.096 177.584 -0.016 0.000 1.175 413 A CA 1.848 53.875 52.037 -0.017 0.000 0.628 413 A CB -0.741 18.249 19.000 -0.016 0.000 0.814 413 A HN 0.433 nan 8.150 nan 0.000 0.444 414 A N -0.260 122.549 122.820 -0.018 0.000 1.930 414 A HA 0.218 4.538 4.320 0.000 0.000 0.217 414 A C 2.467 180.040 177.584 -0.018 0.000 1.175 414 A CA 1.863 53.889 52.037 -0.018 0.000 0.627 414 A CB -0.886 18.102 19.000 -0.021 0.000 0.815 414 A HN 1.007 nan 8.150 nan 0.000 0.443 415 A N 0.013 122.821 122.820 -0.019 0.000 1.930 415 A HA -0.134 4.186 4.320 0.000 0.000 0.217 415 A C 2.100 179.676 177.584 -0.014 0.000 1.175 415 A CA 1.705 53.732 52.037 -0.017 0.000 0.627 415 A CB -0.378 18.612 19.000 -0.017 0.000 0.815 415 A HN 0.546 nan 8.150 nan 0.000 0.443 416 K N -0.193 120.198 120.400 -0.014 0.000 2.026 416 K HA -0.044 4.276 4.320 0.000 0.000 0.208 416 K C 2.345 178.938 176.600 -0.011 0.000 1.048 416 K CA 1.115 57.395 56.287 -0.013 0.000 0.929 416 K CB -0.375 32.117 32.500 -0.014 0.000 0.713 416 K HN 0.410 nan 8.250 nan 0.000 0.439 417 A N 1.809 124.622 122.820 -0.012 0.000 1.908 417 A HA -0.267 4.053 4.320 0.000 0.000 0.218 417 A C 2.116 179.694 177.584 -0.009 0.000 1.181 417 A CA 1.824 53.855 52.037 -0.010 0.000 0.627 417 A CB -0.533 18.461 19.000 -0.011 0.000 0.818 417 A HN 0.435 nan 8.150 nan 0.000 0.445 418 E N -0.223 119.971 120.200 -0.010 0.000 2.058 418 E HA -0.187 4.163 4.350 0.000 0.000 0.194 418 E C 1.945 178.540 176.600 -0.008 0.000 0.997 418 E CA 1.321 57.715 56.400 -0.009 0.000 0.801 418 E CB -0.198 29.495 29.700 -0.010 0.000 0.746 418 E HN 0.658 nan 8.360 nan 0.000 0.450 419 L N 0.625 121.843 121.223 -0.008 0.000 2.109 419 L HA -0.115 4.225 4.340 0.000 0.000 0.207 419 L C 2.712 179.578 176.870 -0.006 0.000 1.086 419 L CA 1.232 56.068 54.840 -0.007 0.000 0.760 419 L CB -0.405 41.649 42.059 -0.008 0.000 0.910 419 L HN 0.211 nan 8.230 nan 0.000 0.437 420 S N -1.086 114.610 115.700 -0.007 0.000 2.555 420 S HA -0.042 4.428 4.470 0.000 0.000 0.230 420 S C 0.858 175.455 174.600 -0.005 0.000 0.978 420 S CA 0.205 58.401 58.200 -0.006 0.000 0.934 420 S CB -0.421 62.775 63.200 -0.007 0.000 0.766 420 S HN 0.407 nan 8.310 nan 0.000 0.533 421 S N 0.287 115.984 115.700 -0.005 0.000 2.659 421 S HA 0.890 5.360 4.470 0.000 0.000 0.312 421 S C -0.477 174.120 174.600 -0.004 0.000 1.114 421 S CA -0.198 57.999 58.200 -0.005 0.000 1.063 421 S CB 1.317 64.513 63.200 -0.005 0.000 0.996 421 S HN 1.140 nan 8.310 nan 0.000 0.478 422 A N 0.000 122.818 122.820 -0.003 0.000 2.254 422 A HA 0.000 4.320 4.320 0.000 0.000 0.244 422 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 422 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 422 A HN 0.000 nan 8.150 nan 0.000 0.486