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 1dof_1_C DATA FIRST_RESID 2 DATA SEQUENCE HVSPFDWRYG SEEIRRLFTN EAIINAYLEV ERALVCALEE LGVAERGCCE DATA SEQUENCE KVNKASVSAD EVXXXXXXXX HDILSLVLLL EQKSGCRYVH YGATSNDIID DATA SEQUENCE TAWALLIRRA LAAVKEKARA VGDQLASMAR KYKTLEMVGR THGQWAEPIT DATA SEQUENCE LGFKFANYYY ELYIACRQLA LAEEFIRAKI GGAVGTMASW GELGLEVRRR DATA SEQUENCE VAERLGLPHH VITTQVAPRE SFAVLASALA LMAAVFERLA VEIRELSRPE DATA SEQUENCE IGEVVEGGXX XXXXXXXANP TASERIVSLA RYVRALTHVA FENVALWHER DATA SEQUENCE DLTNSANERV WIPEALLALD EILTSALRVL KNVYIDEERI TENLQKALPY DATA SEQUENCE ILTEFHMNRM IKEGASRAEA YKKAKEVKAL TFEYQKWPVE RLIEDALSLK DATA SEQUENCE LC 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.359 175.328 0.051 0.000 0.993 2 H CA 0.000 56.059 56.048 0.018 0.000 1.023 2 H CB 0.000 29.765 29.762 0.004 0.000 1.292 3 V N 0.987 120.954 119.914 0.088 0.000 3.307 3 V HA 0.189 4.319 4.120 0.018 0.000 0.244 3 V C 1.542 177.702 176.094 0.111 0.000 1.196 3 V CA 1.417 63.771 62.300 0.089 0.000 1.132 3 V CB 1.117 32.981 31.823 0.069 0.000 0.875 3 V HN 0.867 nan 8.190 nan 0.000 0.468 4 S N 1.274 117.051 115.700 0.130 0.000 2.513 4 S HA 0.275 4.755 4.470 0.018 0.000 0.276 4 S C -1.290 173.324 174.600 0.023 0.000 1.254 4 S CA -1.273 56.980 58.200 0.087 0.000 1.053 4 S CB 1.429 64.728 63.200 0.166 0.000 0.958 4 S HN 0.198 nan 8.310 nan 0.000 0.491 5 P HA -0.027 nan 4.420 nan 0.000 0.222 5 P C 0.811 177.667 177.300 -0.739 0.000 1.147 5 P CA 1.048 63.701 63.100 -0.745 0.000 0.790 5 P CB -0.110 31.014 31.700 -0.961 0.000 0.780 6 F N 0.399 120.260 119.950 -0.149 0.000 2.699 6 F HA -0.056 4.481 4.527 0.018 0.000 0.298 6 F C 1.690 177.489 175.800 -0.001 0.000 1.154 6 F CA 0.508 58.474 58.000 -0.056 0.000 1.457 6 F CB -0.590 38.420 39.000 0.017 0.000 1.106 6 F HN -0.110 nan 8.300 nan 0.000 0.585 7 D N -0.952 119.563 120.400 0.192 0.000 2.317 7 D HA -0.105 4.546 4.640 0.018 0.000 0.211 7 D C 1.625 178.132 176.300 0.343 0.000 0.966 7 D CA 1.024 55.188 54.000 0.273 0.000 0.876 7 D CB -0.045 40.948 40.800 0.321 0.000 0.927 7 D HN 0.552 nan 8.370 nan 0.000 0.519 8 W N -1.265 120.013 121.300 -0.036 0.000 4.104 8 W HA 0.215 4.886 4.660 0.018 0.000 0.160 8 W C 1.697 178.151 176.519 -0.108 0.000 0.955 8 W CA -0.369 56.944 57.345 -0.054 0.000 1.538 8 W CB -0.136 29.282 29.460 -0.069 0.000 0.551 8 W HN -0.201 nan 8.180 nan 0.000 0.972 9 R N 0.651 120.393 120.500 -1.263 0.000 2.057 9 R HA 0.039 4.390 4.340 0.018 0.000 0.229 9 R C 0.008 175.860 176.300 -0.747 0.000 1.136 9 R CA 1.351 56.643 56.100 -1.347 0.000 0.952 9 R CB -0.428 28.502 30.300 -2.283 0.000 0.848 9 R HN 0.095 nan 8.270 nan 0.000 0.430 10 Y N -0.284 119.793 120.300 -0.371 0.000 2.360 10 Y HA 0.476 5.036 4.550 0.017 0.000 0.337 10 Y C 0.398 176.338 175.900 0.067 0.000 1.039 10 Y CA -0.465 57.547 58.100 -0.146 0.000 1.109 10 Y CB 2.229 40.571 38.460 -0.198 0.000 1.201 10 Y HN 0.435 nan 8.280 nan 0.000 0.458 11 G N 1.357 110.294 108.800 0.229 0.000 2.650 11 G HA2 -0.011 3.959 3.960 0.018 0.000 0.686 11 G HA3 -0.011 3.959 3.960 0.018 0.000 0.686 11 G C -0.667 174.304 174.900 0.119 0.000 1.205 11 G CA -0.626 44.583 45.100 0.180 0.000 0.781 11 G HN 0.906 nan 8.290 nan 0.000 0.648 12 S N -0.164 115.595 115.700 0.097 0.000 2.693 12 S HA 0.777 5.257 4.470 0.018 0.000 0.276 12 S C 1.621 176.271 174.600 0.083 0.000 1.192 12 S CA 1.079 59.325 58.200 0.075 0.000 0.994 12 S CB 1.625 64.858 63.200 0.055 0.000 1.012 12 S HN 2.288 nan 8.310 nan 0.000 0.550 13 E N 0.252 120.493 120.200 0.068 0.000 2.153 13 E HA -0.158 4.202 4.350 0.018 0.000 0.194 13 E C 1.811 178.443 176.600 0.054 0.000 0.988 13 E CA 1.655 58.093 56.400 0.064 0.000 0.811 13 E CB -1.179 28.550 29.700 0.049 0.000 0.746 13 E HN 0.929 nan 8.360 nan 0.000 0.466 14 E N -0.493 119.735 120.200 0.047 0.000 2.085 14 E HA -0.173 4.187 4.350 0.018 0.000 0.194 14 E C 1.989 178.618 176.600 0.047 0.000 0.994 14 E CA 1.514 57.935 56.400 0.036 0.000 0.801 14 E CB -0.072 29.648 29.700 0.033 0.000 0.743 14 E HN 0.501 nan 8.360 nan 0.000 0.453 15 I N 0.475 121.097 120.570 0.088 0.000 2.429 15 I HA -0.092 4.088 4.170 0.018 0.000 0.247 15 I C 2.609 178.837 176.117 0.186 0.000 1.099 15 I CA 0.830 62.219 61.300 0.148 0.000 1.422 15 I CB -1.228 36.887 38.000 0.192 0.000 1.112 15 I HN 0.161 nan 8.210 nan 0.000 0.430 16 R N 1.888 122.488 120.500 0.167 0.000 2.117 16 R HA -0.207 4.143 4.340 0.018 0.000 0.243 16 R C 2.302 178.674 176.300 0.120 0.000 1.143 16 R CA 1.863 58.074 56.100 0.186 0.000 0.968 16 R CB -0.110 30.281 30.300 0.152 0.000 0.863 16 R HN 0.399 nan 8.270 nan 0.000 0.444 17 R N -0.099 120.427 120.500 0.044 0.000 2.316 17 R HA 0.001 4.352 4.340 0.018 0.000 0.202 17 R C 1.683 177.918 176.300 -0.109 0.000 1.029 17 R CA 0.860 56.951 56.100 -0.015 0.000 1.018 17 R CB -0.300 29.992 30.300 -0.015 0.000 0.888 17 R HN 0.265 nan 8.270 nan 0.000 0.471 18 L N -0.620 120.480 121.223 -0.204 0.000 2.418 18 L HA 0.184 4.535 4.340 0.018 0.000 0.218 18 L C 0.721 177.120 176.870 -0.784 0.000 1.125 18 L CA 0.655 55.181 54.840 -0.523 0.000 0.835 18 L CB 0.038 41.644 42.059 -0.756 0.000 0.953 18 L HN 0.159 nan 8.230 nan 0.000 0.454 19 F N -0.983 118.970 119.950 0.005 0.000 2.735 19 F HA 0.125 4.663 4.527 0.017 0.000 0.308 19 F C 1.433 177.227 175.800 -0.011 0.000 1.112 19 F CA -0.680 57.321 58.000 0.003 0.000 1.235 19 F CB 0.107 39.136 39.000 0.048 0.000 1.027 19 F HN -0.101 nan 8.300 nan 0.000 0.528 20 T N -3.178 111.415 114.554 0.065 0.000 2.766 20 T HA 0.170 4.531 4.350 0.018 0.000 0.295 20 T C 1.324 176.015 174.700 -0.014 0.000 1.024 20 T CA 0.234 62.360 62.100 0.043 0.000 1.018 20 T CB 0.657 69.534 68.868 0.014 0.000 1.002 20 T HN 0.293 nan 8.240 nan 0.000 0.532 21 N N 0.339 119.031 118.700 -0.014 0.000 2.149 21 N HA -0.071 4.680 4.740 0.018 0.000 0.188 21 N C 2.321 177.771 175.510 -0.100 0.000 1.019 21 N CA 2.138 55.154 53.050 -0.056 0.000 0.857 21 N CB -1.644 36.829 38.487 -0.024 0.000 0.997 21 N HN 0.973 nan 8.380 nan 0.000 0.426 22 E N 0.231 120.386 120.200 -0.074 0.000 2.051 22 E HA 0.171 4.531 4.350 0.018 0.000 0.192 22 E C 2.556 179.079 176.600 -0.128 0.000 0.991 22 E CA 1.781 58.130 56.400 -0.085 0.000 0.799 22 E CB -1.184 28.484 29.700 -0.054 0.000 0.748 22 E HN 1.016 nan 8.360 nan 0.000 0.449 23 A N 0.337 123.075 122.820 -0.136 0.000 1.933 23 A HA 0.022 4.352 4.320 0.018 0.000 0.218 23 A C 2.508 179.929 177.584 -0.272 0.000 1.175 23 A CA 1.564 53.492 52.037 -0.182 0.000 0.628 23 A CB -0.394 18.491 19.000 -0.192 0.000 0.814 23 A HN 0.518 nan 8.150 nan 0.000 0.444 24 I N -0.027 120.345 120.570 -0.331 0.000 2.252 24 I HA -0.201 3.979 4.170 0.018 0.000 0.245 24 I C 2.112 177.736 176.117 -0.821 0.000 1.102 24 I CA 0.695 61.650 61.300 -0.575 0.000 1.385 24 I CB -0.274 37.398 38.000 -0.546 0.000 1.064 24 I HN 0.226 nan 8.210 nan 0.000 0.414 25 I N 1.087 121.323 120.570 -0.557 0.000 2.163 25 I HA -0.290 3.891 4.170 0.018 0.000 0.243 25 I C 2.194 178.179 176.117 -0.220 0.000 1.085 25 I CA 1.669 62.740 61.300 -0.382 0.000 1.347 25 I CB -1.678 36.231 38.000 -0.152 0.000 1.044 25 I HN 0.330 nan 8.210 nan 0.000 0.408 26 N N 1.249 119.840 118.700 -0.182 0.000 2.166 26 N HA -0.113 4.638 4.740 0.018 0.000 0.186 26 N C 1.916 177.372 175.510 -0.090 0.000 1.019 26 N CA 1.641 54.628 53.050 -0.105 0.000 0.856 26 N CB -0.281 38.149 38.487 -0.096 0.000 0.993 26 N HN 0.404 nan 8.380 nan 0.000 0.426 27 A N 0.265 122.992 122.820 -0.156 0.000 1.930 27 A HA -0.089 4.242 4.320 0.018 0.000 0.217 27 A C 1.971 179.579 177.584 0.040 0.000 1.175 27 A CA 0.797 52.780 52.037 -0.090 0.000 0.627 27 A CB -0.919 17.991 19.000 -0.150 0.000 0.815 27 A HN 0.400 nan 8.150 nan 0.000 0.443 28 Y N -0.003 120.254 120.300 -0.071 0.000 2.128 28 Y HA -0.237 4.323 4.550 0.018 0.000 0.284 28 Y C 2.323 178.219 175.900 -0.006 0.000 1.154 28 Y CA 0.868 58.944 58.100 -0.040 0.000 1.149 28 Y CB -0.378 38.055 38.460 -0.045 0.000 0.976 28 Y HN 0.191 nan 8.280 nan 0.000 0.505 29 L N 0.144 121.459 121.223 0.154 0.000 2.042 29 L HA -0.248 4.103 4.340 0.018 0.000 0.210 29 L C 2.264 179.175 176.870 0.069 0.000 1.076 29 L CA 1.419 56.314 54.840 0.092 0.000 0.749 29 L CB -0.564 41.524 42.059 0.048 0.000 0.893 29 L HN 0.305 nan 8.230 nan 0.000 0.432 30 E N -0.369 119.860 120.200 0.048 0.000 2.085 30 E HA -0.216 4.145 4.350 0.018 0.000 0.194 30 E C 2.208 178.838 176.600 0.049 0.000 0.994 30 E CA 1.592 58.013 56.400 0.034 0.000 0.801 30 E CB -0.113 29.597 29.700 0.016 0.000 0.743 30 E HN 0.323 nan 8.360 nan 0.000 0.453 31 V N 1.472 121.431 119.914 0.074 0.000 2.379 31 V HA -0.183 3.947 4.120 0.018 0.000 0.245 31 V C 2.174 178.316 176.094 0.080 0.000 1.044 31 V CA 1.448 63.793 62.300 0.075 0.000 1.036 31 V CB -0.408 31.471 31.823 0.094 0.000 0.664 31 V HN 0.155 nan 8.190 nan 0.000 0.453 32 E N 0.540 120.803 120.200 0.104 0.000 2.077 32 E HA -0.188 4.172 4.350 0.018 0.000 0.193 32 E C 2.423 179.079 176.600 0.093 0.000 0.989 32 E CA 1.195 57.668 56.400 0.122 0.000 0.800 32 E CB -0.291 29.491 29.700 0.135 0.000 0.746 32 E HN 0.557 nan 8.360 nan 0.000 0.452 33 R N 0.372 120.914 120.500 0.069 0.000 2.081 33 R HA -0.074 4.277 4.340 0.018 0.000 0.235 33 R C 2.342 178.660 176.300 0.031 0.000 1.131 33 R CA 1.284 57.412 56.100 0.048 0.000 0.960 33 R CB -0.355 29.966 30.300 0.034 0.000 0.856 33 R HN 0.104 nan 8.270 nan 0.000 0.436 34 A N 1.331 124.166 122.820 0.024 0.000 1.930 34 A HA -0.112 4.218 4.320 0.018 0.000 0.217 34 A C 2.141 179.718 177.584 -0.011 0.000 1.175 34 A CA 0.834 52.871 52.037 0.001 0.000 0.627 34 A CB -0.465 18.535 19.000 -0.000 0.000 0.815 34 A HN 0.247 nan 8.150 nan 0.000 0.443 35 L N -0.222 121.006 121.223 0.009 0.000 1.976 35 L HA -0.159 4.192 4.340 0.018 0.000 0.209 35 L C 2.510 179.394 176.870 0.023 0.000 1.071 35 L CA 1.789 56.632 54.840 0.004 0.000 0.746 35 L CB -0.412 41.691 42.059 0.073 0.000 0.890 35 L HN 0.265 nan 8.230 nan 0.000 0.432 36 V N -0.315 119.636 119.914 0.062 0.000 2.324 36 V HA -0.382 3.748 4.120 0.018 0.000 0.250 36 V C 2.626 178.718 176.094 -0.003 0.000 1.060 36 V CA 2.060 64.396 62.300 0.060 0.000 1.042 36 V CB -0.654 31.218 31.823 0.082 0.000 0.650 36 V HN 0.631 nan 8.190 nan 0.000 0.450 37 C N -0.070 119.222 119.300 -0.012 0.000 2.466 37 C HA 0.017 4.488 4.460 0.018 0.000 0.278 37 C C 3.063 178.019 174.990 -0.057 0.000 1.288 37 C CA 0.457 59.455 59.018 -0.034 0.000 1.722 37 C CB -1.377 26.348 27.740 -0.024 0.000 2.017 37 C HN 0.623 nan 8.230 nan 0.000 0.488 38 A N 0.307 123.086 122.820 -0.068 0.000 1.933 38 A HA -0.106 4.225 4.320 0.018 0.000 0.218 38 A C 2.014 179.532 177.584 -0.110 0.000 1.175 38 A CA 1.452 53.431 52.037 -0.096 0.000 0.628 38 A CB -0.580 18.341 19.000 -0.131 0.000 0.814 38 A HN 0.441 nan 8.150 nan 0.000 0.444 39 L N -0.063 121.097 121.223 -0.105 0.000 2.046 39 L HA -0.153 4.198 4.340 0.018 0.000 0.208 39 L C 2.422 179.199 176.870 -0.156 0.000 1.077 39 L CA 2.422 57.194 54.840 -0.114 0.000 0.747 39 L CB -0.800 41.229 42.059 -0.049 0.000 0.896 39 L HN 0.672 nan 8.230 nan 0.000 0.432 40 E N -0.510 119.601 120.200 -0.149 0.000 2.077 40 E HA -0.239 4.121 4.350 0.018 0.000 0.193 40 E C 1.892 178.421 176.600 -0.117 0.000 0.989 40 E CA 1.335 57.640 56.400 -0.158 0.000 0.800 40 E CB -0.018 29.609 29.700 -0.122 0.000 0.746 40 E HN 0.569 nan 8.360 nan 0.000 0.452 41 E N 0.093 120.238 120.200 -0.092 0.000 2.204 41 E HA -0.130 4.231 4.350 0.018 0.000 0.194 41 E C 1.867 178.421 176.600 -0.077 0.000 0.989 41 E CA 0.735 57.090 56.400 -0.076 0.000 0.824 41 E CB 0.054 29.715 29.700 -0.065 0.000 0.756 41 E HN 0.350 nan 8.360 nan 0.000 0.477 42 L N -0.766 120.403 121.223 -0.090 0.000 2.591 42 L HA 0.163 4.514 4.340 0.018 0.000 0.228 42 L C 1.420 178.244 176.870 -0.077 0.000 1.133 42 L CA 0.372 55.166 54.840 -0.077 0.000 0.880 42 L CB 0.268 42.279 42.059 -0.080 0.000 1.033 42 L HN 0.317 nan 8.230 nan 0.000 0.450 43 G N -0.860 107.879 108.800 -0.102 0.000 2.176 43 G HA2 -0.275 3.696 3.960 0.018 0.000 0.232 43 G HA3 -0.275 3.696 3.960 0.018 0.000 0.232 43 G C 0.704 175.514 174.900 -0.150 0.000 0.986 43 G CA 0.369 45.405 45.100 -0.106 0.000 0.643 43 G HN 0.088 nan 8.290 nan 0.000 0.522 44 V N 0.795 120.599 119.914 -0.184 0.000 2.379 44 V HA 0.467 4.598 4.120 0.018 0.000 0.243 44 V C 2.107 177.849 176.094 -0.587 0.000 1.035 44 V CA 1.954 64.100 62.300 -0.255 0.000 1.035 44 V CB -0.685 31.046 31.823 -0.153 0.000 0.673 44 V HN 1.163 nan 8.190 nan 0.000 0.457 45 A N 0.170 122.589 122.820 -0.668 0.000 2.304 45 A HA 0.349 4.680 4.320 0.018 0.000 0.271 45 A C 0.226 177.378 177.584 -0.720 0.000 1.091 45 A CA -0.271 51.073 52.037 -1.156 0.000 0.812 45 A CB 0.128 18.761 19.000 -0.612 0.000 1.056 45 A HN 0.480 nan 8.150 nan 0.000 0.489 46 E N 0.253 120.049 120.200 -0.674 0.000 2.415 46 E HA 0.372 4.732 4.350 0.018 0.000 0.263 46 E C 0.912 177.428 176.600 -0.139 0.000 0.995 46 E CA 0.070 56.336 56.400 -0.224 0.000 0.915 46 E CB 0.297 29.994 29.700 -0.005 0.000 0.951 46 E HN 0.780 nan 8.360 nan 0.000 0.449 47 R N 2.908 123.349 120.500 -0.098 0.000 2.537 47 R HA 0.214 4.564 4.340 0.018 0.000 0.281 47 R C 1.225 177.502 176.300 -0.039 0.000 0.988 47 R CA 0.746 56.807 56.100 -0.066 0.000 1.077 47 R CB -0.871 29.399 30.300 -0.049 0.000 0.932 47 R HN 1.058 nan 8.270 nan 0.000 0.409 48 G N -0.156 108.624 108.800 -0.033 0.000 2.234 48 G HA2 -0.305 3.666 3.960 0.018 0.000 0.235 48 G HA3 -0.305 3.666 3.960 0.018 0.000 0.235 48 G C 1.636 176.533 174.900 -0.005 0.000 0.997 48 G CA 0.579 45.670 45.100 -0.014 0.000 0.623 48 G HN 0.955 nan 8.290 nan 0.000 0.514 49 C N 0.067 119.359 119.300 -0.013 0.000 2.413 49 C HA -0.043 4.428 4.460 0.018 0.000 0.277 49 C C 3.089 178.086 174.990 0.012 0.000 1.228 49 C CA 1.936 60.961 59.018 0.012 0.000 1.731 49 C CB -1.404 26.335 27.740 -0.002 0.000 2.042 49 C HN 0.898 nan 8.230 nan 0.000 0.468 50 C N 1.408 120.702 119.300 -0.009 0.000 2.359 50 C HA -0.189 4.282 4.460 0.018 0.000 0.277 50 C C 3.086 178.077 174.990 0.003 0.000 1.192 50 C CA 2.809 61.825 59.018 -0.004 0.000 1.759 50 C CB -1.468 26.260 27.740 -0.020 0.000 2.038 50 C HN 0.694 nan 8.230 nan 0.000 0.448 51 E N 0.377 120.576 120.200 -0.001 0.000 2.153 51 E HA -0.134 4.226 4.350 0.018 0.000 0.194 51 E C 2.147 178.752 176.600 0.008 0.000 0.988 51 E CA 2.649 59.050 56.400 0.001 0.000 0.811 51 E CB -0.978 28.721 29.700 -0.002 0.000 0.746 51 E HN 0.925 nan 8.360 nan 0.000 0.466 52 K N 0.630 121.037 120.400 0.013 0.000 2.026 52 K HA 0.051 4.382 4.320 0.018 0.000 0.208 52 K C 2.729 179.344 176.600 0.025 0.000 1.048 52 K CA 1.969 58.268 56.287 0.020 0.000 0.929 52 K CB -1.469 31.047 32.500 0.027 0.000 0.713 52 K HN 0.952 nan 8.250 nan 0.000 0.439 53 V N -0.499 119.434 119.914 0.031 0.000 2.453 53 V HA -0.195 3.936 4.120 0.018 0.000 0.247 53 V C 1.897 178.007 176.094 0.027 0.000 1.048 53 V CA 1.851 64.173 62.300 0.037 0.000 1.049 53 V CB -0.713 31.140 31.823 0.050 0.000 0.672 53 V HN 0.481 nan 8.190 nan 0.000 0.457 54 N N 1.770 120.482 118.700 0.019 0.000 2.120 54 N HA -0.127 4.623 4.740 0.018 0.000 0.188 54 N C 2.020 177.536 175.510 0.010 0.000 1.024 54 N CA 2.700 55.757 53.050 0.013 0.000 0.852 54 N CB -0.549 37.942 38.487 0.007 0.000 1.003 54 N HN 0.734 nan 8.380 nan 0.000 0.424 55 K N 0.877 121.283 120.400 0.010 0.000 2.288 55 K HA 0.328 4.658 4.320 0.018 0.000 0.201 55 K C 1.051 177.657 176.600 0.009 0.000 1.048 55 K CA 0.955 57.247 56.287 0.007 0.000 0.956 55 K CB -0.692 31.812 32.500 0.006 0.000 0.746 55 K HN 0.406 nan 8.250 nan 0.000 0.461 56 A N 0.025 122.854 122.820 0.014 0.000 2.407 56 A HA 0.605 4.936 4.320 0.018 0.000 0.248 56 A C 0.562 178.153 177.584 0.013 0.000 1.082 56 A CA 0.381 52.427 52.037 0.015 0.000 0.785 56 A CB 0.028 19.040 19.000 0.020 0.000 1.020 56 A HN 1.008 nan 8.150 nan 0.000 0.489 57 S N 0.293 115.999 115.700 0.010 0.000 2.532 57 S HA 0.674 5.154 4.470 0.018 0.000 0.299 57 S C -0.612 173.992 174.600 0.008 0.000 1.105 57 S CA -0.620 57.584 58.200 0.007 0.000 1.018 57 S CB 1.203 64.404 63.200 0.002 0.000 1.021 57 S HN 1.044 nan 8.310 nan 0.000 0.483 58 V N 2.327 122.246 119.914 0.008 0.000 2.823 58 V HA 0.875 5.006 4.120 0.018 0.000 0.312 58 V C 0.117 176.212 176.094 0.001 0.000 1.072 58 V CA -0.536 61.770 62.300 0.009 0.000 0.937 58 V CB 1.898 33.732 31.823 0.018 0.000 1.013 58 V HN 1.081 nan 8.190 nan 0.000 0.430 59 S N 2.330 118.030 115.700 -0.000 0.000 2.566 59 S HA 0.752 5.232 4.470 0.018 0.000 0.298 59 S C 0.865 175.460 174.600 -0.008 0.000 1.083 59 S CA 0.041 58.236 58.200 -0.008 0.000 0.978 59 S CB 2.055 65.250 63.200 -0.008 0.000 1.073 59 S HN 1.233 nan 8.310 nan 0.000 0.491 60 A N 1.491 124.299 122.820 -0.019 0.000 1.978 60 A HA 0.054 4.384 4.320 0.018 0.000 0.220 60 A C 1.926 179.506 177.584 -0.006 0.000 1.170 60 A CA 2.265 54.290 52.037 -0.019 0.000 0.636 60 A CB -1.993 16.986 19.000 -0.035 0.000 0.810 60 A HN 1.136 nan 8.150 nan 0.000 0.448 61 D N -0.116 120.280 120.400 -0.006 0.000 2.084 61 D HA -0.192 4.459 4.640 0.018 0.000 0.194 61 D C 1.898 178.199 176.300 0.002 0.000 0.990 61 D CA 1.487 55.486 54.000 -0.002 0.000 0.826 61 D CB -0.619 40.179 40.800 -0.003 0.000 0.971 61 D HN 0.740 nan 8.370 nan 0.000 0.453 62 E N -0.268 119.933 120.200 0.002 0.000 2.023 62 E HA -0.025 4.336 4.350 0.018 0.000 0.196 62 E C 1.669 178.274 176.600 0.009 0.000 1.003 62 E CA 0.908 57.311 56.400 0.005 0.000 0.809 62 E CB -0.232 29.470 29.700 0.004 0.000 0.755 62 E HN 0.443 nan 8.360 nan 0.000 0.449 73 D N 1.158 121.582 120.400 0.040 0.000 2.123 73 D HA -0.066 4.584 4.640 0.018 0.000 0.200 73 D C 2.179 178.493 176.300 0.024 0.000 0.976 73 D CA 0.460 54.493 54.000 0.056 0.000 0.831 73 D CB 0.934 41.792 40.800 0.097 0.000 0.974 73 D HN 0.413 nan 8.370 nan 0.000 0.469 74 I N 0.995 121.524 120.570 -0.068 0.000 2.252 74 I HA -0.179 4.002 4.170 0.018 0.000 0.245 74 I C 2.540 178.566 176.117 -0.152 0.000 1.102 74 I CA 0.560 61.758 61.300 -0.170 0.000 1.385 74 I CB -0.853 36.990 38.000 -0.263 0.000 1.064 74 I HN 0.028 nan 8.210 nan 0.000 0.414 75 L N 0.802 121.972 121.223 -0.088 0.000 2.042 75 L HA -0.184 4.167 4.340 0.018 0.000 0.210 75 L C 2.588 179.428 176.870 -0.049 0.000 1.076 75 L CA 1.840 56.636 54.840 -0.073 0.000 0.749 75 L CB -0.538 41.533 42.059 0.019 0.000 0.893 75 L HN 0.058 nan 8.230 nan 0.000 0.432 76 S N -0.158 115.537 115.700 -0.008 0.000 2.368 76 S HA -0.137 4.343 4.470 0.018 0.000 0.225 76 S C 1.880 176.477 174.600 -0.006 0.000 1.030 76 S CA 1.392 59.592 58.200 -0.001 0.000 0.999 76 S CB -0.582 62.632 63.200 0.022 0.000 0.844 76 S HN 0.494 nan 8.310 nan 0.000 0.459 77 L N 1.850 123.071 121.223 -0.003 0.000 2.017 77 L HA -0.083 4.267 4.340 0.018 0.000 0.208 77 L C 2.163 179.026 176.870 -0.011 0.000 1.073 77 L CA 1.678 56.526 54.840 0.013 0.000 0.745 77 L CB -0.727 41.358 42.059 0.043 0.000 0.894 77 L HN 0.213 nan 8.230 nan 0.000 0.432 78 V N 0.026 119.900 119.914 -0.066 0.000 2.427 78 V HA -0.291 3.840 4.120 0.018 0.000 0.248 78 V C 2.684 178.762 176.094 -0.027 0.000 1.051 78 V CA 1.109 63.369 62.300 -0.067 0.000 1.048 78 V CB -0.244 31.463 31.823 -0.193 0.000 0.666 78 V HN 0.382 nan 8.190 nan 0.000 0.456 79 L N -0.779 120.424 121.223 -0.034 0.000 2.017 79 L HA -0.198 4.153 4.340 0.018 0.000 0.208 79 L C 2.411 179.279 176.870 -0.004 0.000 1.073 79 L CA 1.945 56.774 54.840 -0.019 0.000 0.745 79 L CB -0.479 41.566 42.059 -0.023 0.000 0.894 79 L HN 0.333 nan 8.230 nan 0.000 0.432 80 L N -0.859 120.364 121.223 -0.001 0.000 2.017 80 L HA -0.266 4.084 4.340 0.018 0.000 0.208 80 L C 2.516 179.394 176.870 0.014 0.000 1.073 80 L CA 0.821 55.665 54.840 0.007 0.000 0.745 80 L CB -0.517 41.548 42.059 0.010 0.000 0.894 80 L HN 0.235 nan 8.230 nan 0.000 0.432 81 L N 0.026 121.262 121.223 0.020 0.000 2.083 81 L HA -0.216 4.134 4.340 0.018 0.000 0.209 81 L C 2.426 179.316 176.870 0.034 0.000 1.083 81 L CA 1.753 56.611 54.840 0.031 0.000 0.752 81 L CB -0.559 41.526 42.059 0.044 0.000 0.899 81 L HN 0.320 nan 8.230 nan 0.000 0.433 82 E N -1.035 119.183 120.200 0.030 0.000 2.031 82 E HA -0.272 4.089 4.350 0.018 0.000 0.193 82 E C 2.083 178.697 176.600 0.024 0.000 0.994 82 E CA 1.460 57.880 56.400 0.033 0.000 0.800 82 E CB -0.183 29.532 29.700 0.024 0.000 0.752 82 E HN 0.662 nan 8.360 nan 0.000 0.447 83 Q N 0.387 120.196 119.800 0.015 0.000 2.014 83 Q HA -0.223 4.128 4.340 0.018 0.000 0.207 83 Q C 2.292 178.300 176.000 0.014 0.000 0.993 83 Q CA 2.107 57.917 55.803 0.011 0.000 0.850 83 Q CB -0.125 28.617 28.738 0.006 0.000 0.916 83 Q HN 0.180 nan 8.270 nan 0.000 0.417 84 K N 0.188 120.597 120.400 0.015 0.000 2.097 84 K HA -0.119 4.212 4.320 0.018 0.000 0.206 84 K C 2.292 178.903 176.600 0.019 0.000 1.049 84 K CA 1.612 57.908 56.287 0.015 0.000 0.933 84 K CB -0.059 32.450 32.500 0.015 0.000 0.717 84 K HN 0.205 nan 8.250 nan 0.000 0.442 85 S N -1.151 114.564 115.700 0.025 0.000 2.503 85 S HA 0.127 4.608 4.470 0.018 0.000 0.217 85 S C 1.531 176.150 174.600 0.032 0.000 0.999 85 S CA 0.340 58.557 58.200 0.029 0.000 0.914 85 S CB 0.510 63.733 63.200 0.038 0.000 0.782 85 S HN 0.402 nan 8.310 nan 0.000 0.520 86 G N 0.711 109.530 108.800 0.031 0.000 2.155 86 G HA2 -0.305 3.665 3.960 0.018 0.000 0.257 86 G HA3 -0.305 3.665 3.960 0.018 0.000 0.257 86 G C 0.228 175.159 174.900 0.050 0.000 0.983 86 G CA 0.188 45.309 45.100 0.033 0.000 0.676 86 G HN 1.001 nan 8.290 nan 0.000 0.528 87 C N 1.365 120.704 119.300 0.065 0.000 2.285 87 C HA 0.701 5.171 4.460 0.018 0.000 0.335 87 C C 1.894 176.946 174.990 0.103 0.000 1.267 87 C CA -0.118 58.963 59.018 0.105 0.000 1.762 87 C CB 0.109 27.917 27.740 0.112 0.000 2.365 87 C HN 0.610 nan 8.230 nan 0.000 0.527 88 R N 2.934 123.494 120.500 0.100 0.000 2.317 88 R HA 0.088 4.438 4.340 0.018 0.000 0.208 88 R C -0.142 176.082 176.300 -0.127 0.000 0.914 88 R CA 0.596 56.676 56.100 -0.032 0.000 1.060 88 R CB -0.245 29.992 30.300 -0.105 0.000 1.015 88 R HN 0.806 nan 8.270 nan 0.000 0.498 89 Y N 0.737 121.081 120.300 0.074 0.000 2.468 89 Y HA 0.211 4.772 4.550 0.018 0.000 0.268 89 Y C 0.533 176.542 175.900 0.180 0.000 1.177 89 Y CA -0.530 57.638 58.100 0.112 0.000 1.265 89 Y CB 0.796 39.258 38.460 0.004 0.000 1.103 89 Y HN -0.188 nan 8.280 nan 0.000 0.522 90 V N 1.894 121.950 119.914 0.237 0.000 2.557 90 V HA -0.196 3.934 4.120 0.018 0.000 0.301 90 V C 1.236 177.518 176.094 0.313 0.000 1.026 90 V CA 1.098 63.534 62.300 0.227 0.000 1.137 90 V CB -0.211 31.702 31.823 0.150 0.000 0.917 90 V HN 0.675 nan 8.190 nan 0.000 0.484 91 H N 2.815 121.992 119.070 0.178 0.000 3.395 91 H HA -0.240 4.326 4.556 0.018 0.000 0.222 91 H C 0.259 175.704 175.328 0.195 0.000 1.099 91 H CA 0.708 56.852 56.048 0.159 0.000 1.182 91 H CB -0.807 29.000 29.762 0.075 0.000 1.188 91 H HN 0.762 nan 8.280 nan 0.000 0.317 92 Y N 1.523 121.942 120.300 0.199 0.000 2.804 92 Y HA 0.167 4.727 4.550 0.018 0.000 0.338 92 Y C 1.603 177.644 175.900 0.234 0.000 1.252 92 Y CA 2.202 60.421 58.100 0.200 0.000 1.576 92 Y CB -0.066 38.594 38.460 0.334 0.000 1.223 92 Y HN 0.427 nan 8.280 nan 0.000 0.536 93 G N 3.181 111.614 108.800 -0.611 0.000 2.212 93 G HA2 -0.284 3.687 3.960 0.018 0.000 0.266 93 G HA3 -0.284 3.687 3.960 0.018 0.000 0.266 93 G C 0.295 174.679 174.900 -0.860 0.000 0.978 93 G CA 0.145 44.689 45.100 -0.927 0.000 0.632 93 G HN 1.196 nan 8.290 nan 0.000 0.537 94 A N -0.796 121.764 122.820 -0.434 0.000 2.257 94 A HA 0.853 5.184 4.320 0.018 0.000 0.289 94 A C 0.464 177.794 177.584 -0.424 0.000 1.095 94 A CA 0.989 52.784 52.037 -0.404 0.000 0.836 94 A CB 1.131 19.820 19.000 -0.517 0.000 1.111 94 A HN 1.151 nan 8.150 nan 0.000 0.497 95 T N -1.043 113.385 114.554 -0.210 0.000 2.924 95 T HA 0.407 4.767 4.350 0.018 0.000 0.291 95 T C 1.359 176.105 174.700 0.077 0.000 1.045 95 T CA 0.156 62.234 62.100 -0.035 0.000 1.015 95 T CB 1.312 70.154 68.868 -0.043 0.000 1.103 95 T HN 0.566 nan 8.240 nan 0.000 0.496 96 S N 2.443 118.218 115.700 0.125 0.000 2.372 96 S HA -0.169 4.312 4.470 0.018 0.000 0.227 96 S C 1.797 176.408 174.600 0.019 0.000 1.044 96 S CA 2.083 60.326 58.200 0.072 0.000 1.050 96 S CB -0.490 62.703 63.200 -0.012 0.000 0.901 96 S HN 0.772 nan 8.310 nan 0.000 0.447 97 N N 0.992 119.714 118.700 0.036 0.000 2.453 97 N HA -0.035 4.715 4.740 0.018 0.000 0.183 97 N C 1.100 176.668 175.510 0.096 0.000 1.041 97 N CA 0.742 53.831 53.050 0.065 0.000 0.900 97 N CB -0.147 38.393 38.487 0.089 0.000 0.961 97 N HN 0.309 nan 8.380 nan 0.000 0.443 98 D N 0.336 120.790 120.400 0.089 0.000 2.123 98 D HA -0.128 4.523 4.640 0.018 0.000 0.196 98 D C 1.697 178.055 176.300 0.096 0.000 0.992 98 D CA 0.879 54.948 54.000 0.115 0.000 0.833 98 D CB -0.003 40.873 40.800 0.128 0.000 0.954 98 D HN 0.243 nan 8.370 nan 0.000 0.455 99 I N 0.701 121.302 120.570 0.052 0.000 2.235 99 I HA -0.112 4.069 4.170 0.018 0.000 0.241 99 I C 2.640 178.736 176.117 -0.033 0.000 1.085 99 I CA 0.530 61.832 61.300 0.003 0.000 1.378 99 I CB -1.083 36.869 38.000 -0.081 0.000 1.076 99 I HN -0.012 nan 8.210 nan 0.000 0.415 100 I N 1.139 121.640 120.570 -0.115 0.000 2.127 100 I HA -0.306 3.875 4.170 0.018 0.000 0.241 100 I C 2.087 178.259 176.117 0.092 0.000 1.075 100 I CA 1.611 62.866 61.300 -0.075 0.000 1.334 100 I CB -0.426 37.538 38.000 -0.060 0.000 1.040 100 I HN 0.170 nan 8.210 nan 0.000 0.405 101 D N -0.024 120.516 120.400 0.233 0.000 2.224 101 D HA -0.098 4.552 4.640 0.018 0.000 0.205 101 D C 2.224 178.752 176.300 0.380 0.000 0.965 101 D CA 1.178 55.442 54.000 0.440 0.000 0.852 101 D CB -0.201 40.846 40.800 0.410 0.000 0.947 101 D HN 0.271 nan 8.370 nan 0.000 0.494 102 T N 0.304 115.001 114.554 0.239 0.000 2.857 102 T HA -0.016 4.344 4.350 0.018 0.000 0.266 102 T C 2.009 176.813 174.700 0.173 0.000 1.048 102 T CA 1.123 63.338 62.100 0.191 0.000 1.139 102 T CB -0.097 68.853 68.868 0.136 0.000 0.874 102 T HN 0.154 nan 8.240 nan 0.000 0.455 103 A N 0.431 123.338 122.820 0.146 0.000 1.933 103 A HA -0.082 4.249 4.320 0.018 0.000 0.218 103 A C 2.066 179.713 177.584 0.105 0.000 1.175 103 A CA 1.133 53.222 52.037 0.088 0.000 0.628 103 A CB -1.103 17.966 19.000 0.115 0.000 0.814 103 A HN 0.686 nan 8.150 nan 0.000 0.444 104 W N -0.312 121.110 121.300 0.204 0.000 2.335 104 W HA -0.132 4.539 4.660 0.018 0.000 0.311 104 W C 2.811 179.446 176.519 0.194 0.000 1.213 104 W CA 1.163 58.645 57.345 0.229 0.000 1.274 104 W CB -0.113 29.548 29.460 0.334 0.000 1.148 104 W HN 0.406 nan 8.180 nan 0.000 0.498 105 A N 0.229 123.288 122.820 0.399 0.000 1.883 105 A HA -0.205 4.125 4.320 0.018 0.000 0.217 105 A C 1.908 179.584 177.584 0.154 0.000 1.186 105 A CA 1.621 53.790 52.037 0.220 0.000 0.624 105 A CB -1.096 17.987 19.000 0.137 0.000 0.822 105 A HN 0.293 nan 8.150 nan 0.000 0.444 106 L N -0.762 120.537 121.223 0.127 0.000 1.970 106 L HA -0.221 4.129 4.340 0.018 0.000 0.212 106 L C 2.678 179.579 176.870 0.053 0.000 1.071 106 L CA 1.534 56.412 54.840 0.063 0.000 0.751 106 L CB -0.652 41.426 42.059 0.031 0.000 0.889 106 L HN 0.388 nan 8.230 nan 0.000 0.432 107 L N -0.565 120.693 121.223 0.059 0.000 2.046 107 L HA -0.238 4.112 4.340 0.018 0.000 0.208 107 L C 2.485 179.438 176.870 0.138 0.000 1.077 107 L CA 1.362 56.188 54.840 -0.023 0.000 0.747 107 L CB -0.429 41.549 42.059 -0.135 0.000 0.896 107 L HN 0.235 nan 8.230 nan 0.000 0.432 108 I N -0.614 120.147 120.570 0.317 0.000 2.252 108 I HA -0.249 3.932 4.170 0.018 0.000 0.245 108 I C 2.741 178.960 176.117 0.170 0.000 1.102 108 I CA 1.181 62.670 61.300 0.314 0.000 1.385 108 I CB -0.297 37.869 38.000 0.277 0.000 1.064 108 I HN 0.185 nan 8.210 nan 0.000 0.414 109 R N 0.549 121.117 120.500 0.112 0.000 2.092 109 R HA -0.096 4.254 4.340 0.018 0.000 0.231 109 R C 2.439 178.767 176.300 0.047 0.000 1.119 109 R CA 1.065 57.201 56.100 0.059 0.000 0.970 109 R CB -0.274 30.043 30.300 0.027 0.000 0.864 109 R HN 0.372 nan 8.270 nan 0.000 0.440 110 R N 0.490 121.011 120.500 0.035 0.000 2.081 110 R HA -0.055 4.295 4.340 0.018 0.000 0.235 110 R C 2.383 178.704 176.300 0.035 0.000 1.131 110 R CA 1.389 57.495 56.100 0.011 0.000 0.960 110 R CB -0.412 29.870 30.300 -0.031 0.000 0.856 110 R HN 0.183 nan 8.270 nan 0.000 0.436 111 A N 1.365 124.233 122.820 0.079 0.000 1.902 111 A HA -0.131 4.200 4.320 0.018 0.000 0.217 111 A C 2.185 179.835 177.584 0.110 0.000 1.181 111 A CA 1.228 53.349 52.037 0.140 0.000 0.623 111 A CB -0.559 18.633 19.000 0.320 0.000 0.818 111 A HN 0.179 nan 8.150 nan 0.000 0.443 112 L N -0.938 120.343 121.223 0.096 0.000 2.093 112 L HA -0.163 4.187 4.340 0.018 0.000 0.208 112 L C 3.080 179.978 176.870 0.047 0.000 1.085 112 L CA 0.873 55.755 54.840 0.068 0.000 0.755 112 L CB -0.622 41.471 42.059 0.057 0.000 0.904 112 L HN 0.446 nan 8.230 nan 0.000 0.435 113 A N 0.359 123.201 122.820 0.037 0.000 1.908 113 A HA -0.199 4.132 4.320 0.018 0.000 0.218 113 A C 2.536 180.138 177.584 0.029 0.000 1.181 113 A CA 1.870 53.922 52.037 0.026 0.000 0.627 113 A CB -0.635 18.375 19.000 0.016 0.000 0.818 113 A HN 0.403 nan 8.150 nan 0.000 0.445 114 A N -0.829 122.012 122.820 0.035 0.000 1.930 114 A HA 0.081 4.411 4.320 0.018 0.000 0.217 114 A C 2.220 179.825 177.584 0.035 0.000 1.175 114 A CA 1.566 53.623 52.037 0.034 0.000 0.627 114 A CB -0.771 18.253 19.000 0.039 0.000 0.815 114 A HN 0.345 nan 8.150 nan 0.000 0.443 115 V N 0.254 120.195 119.914 0.045 0.000 2.295 115 V HA -0.281 3.849 4.120 0.018 0.000 0.246 115 V C 2.462 178.577 176.094 0.035 0.000 1.049 115 V CA 2.401 64.726 62.300 0.042 0.000 1.024 115 V CB -0.629 31.227 31.823 0.055 0.000 0.648 115 V HN 0.561 nan 8.190 nan 0.000 0.447 116 K N -0.161 120.261 120.400 0.036 0.000 2.063 116 K HA -0.260 4.070 4.320 0.018 0.000 0.208 116 K C 2.199 178.819 176.600 0.032 0.000 1.048 116 K CA 1.910 58.217 56.287 0.034 0.000 0.928 116 K CB -0.207 32.310 32.500 0.029 0.000 0.713 116 K HN 0.620 nan 8.250 nan 0.000 0.442 117 E N 1.614 121.831 120.200 0.028 0.000 2.047 117 E HA -0.207 4.153 4.350 0.018 0.000 0.191 117 E C 1.667 178.281 176.600 0.022 0.000 0.987 117 E CA 1.330 57.745 56.400 0.025 0.000 0.799 117 E CB 0.154 29.866 29.700 0.021 0.000 0.752 117 E HN 0.157 nan 8.360 nan 0.000 0.449 118 K N 0.029 120.437 120.400 0.013 0.000 2.148 118 K HA -0.072 4.258 4.320 0.018 0.000 0.204 118 K C 2.094 178.692 176.600 -0.004 0.000 1.050 118 K CA 0.950 57.234 56.287 -0.005 0.000 0.942 118 K CB -0.075 32.411 32.500 -0.024 0.000 0.724 118 K HN 0.179 nan 8.250 nan 0.000 0.446 119 A N 1.377 124.209 122.820 0.020 0.000 1.969 119 A HA -0.135 4.195 4.320 0.018 0.000 0.218 119 A C 1.972 179.600 177.584 0.073 0.000 1.169 119 A CA 1.098 53.171 52.037 0.061 0.000 0.635 119 A CB -0.255 18.797 19.000 0.088 0.000 0.810 119 A HN 0.176 nan 8.150 nan 0.000 0.445 120 R N -0.634 119.900 120.500 0.056 0.000 2.092 120 R HA -0.043 4.307 4.340 0.018 0.000 0.231 120 R C 2.482 178.825 176.300 0.072 0.000 1.119 120 R CA 1.115 57.255 56.100 0.066 0.000 0.970 120 R CB -0.402 29.932 30.300 0.057 0.000 0.864 120 R HN 0.510 nan 8.270 nan 0.000 0.440 121 A N 0.682 123.531 122.820 0.048 0.000 1.902 121 A HA -0.102 4.229 4.320 0.018 0.000 0.217 121 A C 2.334 179.947 177.584 0.048 0.000 1.181 121 A CA 1.248 53.309 52.037 0.039 0.000 0.623 121 A CB -0.468 18.542 19.000 0.017 0.000 0.818 121 A HN 0.101 nan 8.150 nan 0.000 0.443 122 V N -0.044 119.899 119.914 0.048 0.000 2.295 122 V HA -0.182 3.949 4.120 0.018 0.000 0.246 122 V C 2.839 179.018 176.094 0.142 0.000 1.049 122 V CA 1.976 64.322 62.300 0.077 0.000 1.024 122 V CB -1.479 30.401 31.823 0.094 0.000 0.648 122 V HN 0.606 nan 8.190 nan 0.000 0.447 123 G N -0.339 108.555 108.800 0.157 0.000 2.440 123 G HA2 -0.276 3.694 3.960 0.018 0.000 0.218 123 G HA3 -0.276 3.694 3.960 0.018 0.000 0.218 123 G C 1.249 176.333 174.900 0.307 0.000 1.154 123 G CA 1.097 46.329 45.100 0.220 0.000 0.767 123 G HN 0.495 nan 8.290 nan 0.000 0.552 124 D N -0.181 120.333 120.400 0.189 0.000 2.149 124 D HA -0.095 4.556 4.640 0.018 0.000 0.198 124 D C 2.471 178.816 176.300 0.076 0.000 0.990 124 D CA 1.201 55.279 54.000 0.129 0.000 0.839 124 D CB -0.186 40.662 40.800 0.079 0.000 0.948 124 D HN 0.328 nan 8.370 nan 0.000 0.460 125 Q N 0.338 120.174 119.800 0.059 0.000 2.079 125 Q HA -0.008 4.343 4.340 0.018 0.000 0.200 125 Q C 2.183 178.159 176.000 -0.039 0.000 0.974 125 Q CA 0.931 56.733 55.803 -0.001 0.000 0.840 125 Q CB -0.373 28.359 28.738 -0.009 0.000 0.898 125 Q HN 0.289 nan 8.270 nan 0.000 0.430 126 L N -0.314 120.929 121.223 0.033 0.000 2.046 126 L HA -0.126 4.225 4.340 0.018 0.000 0.208 126 L C 2.362 179.257 176.870 0.041 0.000 1.077 126 L CA 1.079 55.928 54.840 0.014 0.000 0.747 126 L CB -0.711 41.495 42.059 0.244 0.000 0.896 126 L HN 0.292 nan 8.230 nan 0.000 0.432 127 A N 0.023 122.885 122.820 0.070 0.000 1.902 127 A HA -0.235 4.095 4.320 0.018 0.000 0.217 127 A C 2.535 180.081 177.584 -0.062 0.000 1.181 127 A CA 2.095 54.077 52.037 -0.091 0.000 0.623 127 A CB -0.762 18.128 19.000 -0.184 0.000 0.818 127 A HN 0.514 nan 8.150 nan 0.000 0.443 128 S N -0.680 114.994 115.700 -0.043 0.000 2.428 128 S HA -0.113 4.367 4.470 0.018 0.000 0.230 128 S C 2.010 176.574 174.600 -0.060 0.000 1.014 128 S CA 1.534 59.702 58.200 -0.053 0.000 0.957 128 S CB -0.553 62.620 63.200 -0.045 0.000 0.784 128 S HN 0.495 nan 8.310 nan 0.000 0.499 129 M N 1.569 121.125 119.600 -0.073 0.000 2.099 129 M HA 0.065 4.556 4.480 0.018 0.000 0.262 129 M C 2.792 179.211 176.300 0.198 0.000 1.067 129 M CA 1.479 56.769 55.300 -0.017 0.000 1.124 129 M CB -0.747 31.604 32.600 -0.414 0.000 1.353 129 M HN 0.530 nan 8.290 nan 0.000 0.410 130 A N 0.648 123.584 122.820 0.193 0.000 1.917 130 A HA -0.192 4.139 4.320 0.018 0.000 0.219 130 A C 2.198 179.854 177.584 0.119 0.000 1.182 130 A CA 1.717 53.903 52.037 0.248 0.000 0.633 130 A CB -0.657 18.427 19.000 0.139 0.000 0.819 130 A HN 0.439 nan 8.150 nan 0.000 0.448 131 R N -0.838 119.675 120.500 0.022 0.000 2.073 131 R HA -0.074 4.276 4.340 0.018 0.000 0.229 131 R C 2.368 178.635 176.300 -0.055 0.000 1.120 131 R CA 1.411 57.498 56.100 -0.022 0.000 0.967 131 R CB -0.297 29.972 30.300 -0.052 0.000 0.862 131 R HN 0.609 nan 8.270 nan 0.000 0.436 132 K N 0.347 120.668 120.400 -0.132 0.000 2.032 132 K HA -0.167 4.164 4.320 0.018 0.000 0.209 132 K C 0.866 177.253 176.600 -0.356 0.000 1.048 132 K CA 1.599 57.689 56.287 -0.328 0.000 0.927 132 K CB -0.029 32.094 32.500 -0.629 0.000 0.712 132 K HN 0.193 nan 8.250 nan 0.000 0.441 133 Y N 1.167 121.525 120.300 0.096 0.000 2.583 133 Y HA 0.096 4.656 4.550 0.017 0.000 0.294 133 Y C 1.380 177.333 175.900 0.089 0.000 1.170 133 Y CA -0.393 57.772 58.100 0.109 0.000 1.265 133 Y CB 0.248 38.816 38.460 0.180 0.000 1.119 133 Y HN 0.116 nan 8.280 nan 0.000 0.522 134 K N -0.191 120.294 120.400 0.141 0.000 2.160 134 K HA -0.176 4.155 4.320 0.018 0.000 0.206 134 K C 1.077 177.720 176.600 0.071 0.000 1.047 134 K CA 2.050 58.391 56.287 0.090 0.000 0.930 134 K CB -0.605 31.918 32.500 0.037 0.000 0.720 134 K HN 0.294 nan 8.250 nan 0.000 0.450 135 T N -1.316 113.298 114.554 0.100 0.000 3.132 135 T HA 0.262 4.623 4.350 0.018 0.000 0.274 135 T C 0.404 175.203 174.700 0.165 0.000 1.011 135 T CA -0.668 61.508 62.100 0.126 0.000 0.899 135 T CB 0.142 69.082 68.868 0.119 0.000 1.089 135 T HN 0.145 nan 8.240 nan 0.000 0.543 136 L N 2.813 124.146 121.223 0.183 0.000 2.407 136 L HA 0.308 4.658 4.340 0.018 0.000 0.282 136 L C -0.112 176.849 176.870 0.151 0.000 1.110 136 L CA -0.073 54.876 54.840 0.182 0.000 0.863 136 L CB 0.303 42.505 42.059 0.238 0.000 1.207 136 L HN 0.342 nan 8.230 nan 0.000 0.454 137 E N 6.400 126.705 120.200 0.174 0.000 2.373 137 E HA 0.314 4.675 4.350 0.018 0.000 0.267 137 E C -0.176 176.487 176.600 0.104 0.000 1.032 137 E CA -0.069 56.454 56.400 0.206 0.000 0.889 137 E CB 1.353 31.226 29.700 0.288 0.000 0.984 137 E HN 0.604 nan 8.360 nan 0.000 0.425 138 M N 0.024 119.672 119.600 0.080 0.000 2.683 138 M HA 0.447 4.938 4.480 0.018 0.000 0.274 138 M C -1.353 174.932 176.300 -0.026 0.000 1.272 138 M CA -1.038 54.264 55.300 0.004 0.000 0.833 138 M CB 1.619 34.209 32.600 -0.017 0.000 1.708 138 M HN 0.293 nan 8.290 nan 0.000 0.463 139 V N 1.957 121.821 119.914 -0.084 0.000 2.614 139 V HA 0.628 4.758 4.120 0.018 0.000 0.291 139 V C 0.591 176.678 176.094 -0.011 0.000 1.049 139 V CA 0.616 62.844 62.300 -0.120 0.000 1.038 139 V CB 1.147 32.785 31.823 -0.309 0.000 0.980 139 V HN 0.954 nan 8.190 nan 0.000 0.481 140 G N 5.986 114.798 108.800 0.020 0.000 2.537 140 G HA2 0.569 4.540 3.960 0.018 0.000 0.273 140 G HA3 0.569 4.540 3.960 0.018 0.000 0.273 140 G C -0.601 174.373 174.900 0.124 0.000 1.189 140 G CA -0.676 44.468 45.100 0.073 0.000 0.881 140 G HN 0.774 nan 8.290 nan 0.000 0.535 141 R N -0.237 120.338 120.500 0.125 0.000 2.538 141 R HA 0.511 4.861 4.340 0.018 0.000 0.292 141 R C -0.954 175.408 176.300 0.103 0.000 1.008 141 R CA -0.607 55.583 56.100 0.150 0.000 0.896 141 R CB 2.187 32.575 30.300 0.146 0.000 1.187 141 R HN 0.719 nan 8.270 nan 0.000 0.440 142 T N -0.913 113.714 114.554 0.122 0.000 2.881 142 T HA 0.299 4.660 4.350 0.018 0.000 0.290 142 T C 0.289 175.082 174.700 0.154 0.000 1.000 142 T CA -0.718 61.429 62.100 0.079 0.000 0.978 142 T CB 0.968 69.905 68.868 0.116 0.000 0.997 142 T HN 0.874 nan 8.240 nan 0.000 0.443 143 H N 1.590 120.667 119.070 0.012 0.000 3.211 143 H HA -0.263 4.303 4.556 0.017 0.000 0.240 143 H C 1.544 176.863 175.328 -0.015 0.000 1.148 143 H CA 1.277 57.322 56.048 -0.004 0.000 1.160 143 H CB -1.644 28.111 29.762 -0.012 0.000 1.232 143 H HN 1.749 nan 8.280 nan 0.000 0.321 144 G N -0.271 108.575 108.800 0.077 0.000 2.179 144 G HA2 -0.316 3.654 3.960 0.018 0.000 0.260 144 G HA3 -0.316 3.654 3.960 0.018 0.000 0.260 144 G C 0.242 175.140 174.900 -0.004 0.000 0.977 144 G CA 0.888 46.009 45.100 0.034 0.000 0.641 144 G HN 0.464 nan 8.290 nan 0.000 0.533 145 Q N -1.073 118.743 119.800 0.028 0.000 2.204 145 Q HA 0.455 4.806 4.340 0.018 0.000 0.254 145 Q C -0.013 176.055 176.000 0.113 0.000 0.981 145 Q CA -0.765 55.007 55.803 -0.051 0.000 0.897 145 Q CB 0.814 29.530 28.738 -0.036 0.000 1.273 145 Q HN 0.279 nan 8.270 nan 0.000 0.464 146 W N 0.701 121.994 121.300 -0.012 0.000 2.253 146 W HA 0.458 5.127 4.660 0.014 0.000 0.322 146 W C 0.190 176.718 176.519 0.015 0.000 1.342 146 W CA -0.569 56.773 57.345 -0.006 0.000 1.218 146 W CB 0.090 29.530 29.460 -0.033 0.000 1.205 146 W HN 0.595 nan 8.180 nan 0.000 0.551 147 A N 2.347 125.311 122.820 0.239 0.000 2.443 147 A HA 0.553 4.883 4.320 0.018 0.000 0.278 147 A C -0.149 177.480 177.584 0.076 0.000 1.252 147 A CA -0.827 51.296 52.037 0.143 0.000 0.816 147 A CB 0.732 19.808 19.000 0.127 0.000 1.369 147 A HN 0.555 nan 8.150 nan 0.000 0.446 148 E N 0.502 120.736 120.200 0.056 0.000 2.458 148 E HA 0.114 4.474 4.350 0.018 0.000 0.264 148 E C -2.144 174.439 176.600 -0.027 0.000 1.097 148 E CA -0.824 55.585 56.400 0.015 0.000 0.973 148 E CB -0.192 29.559 29.700 0.085 0.000 0.963 148 E HN 0.282 nan 8.360 nan 0.000 0.451 149 P HA -0.000 nan 4.420 nan 0.000 0.270 149 P C -0.499 176.902 177.300 0.168 0.000 1.223 149 P CA 0.537 63.584 63.100 -0.087 0.000 0.785 149 P CB 0.422 31.854 31.700 -0.448 0.000 0.923 150 I N -2.562 118.092 120.570 0.140 0.000 3.567 150 I HA 0.757 4.937 4.170 0.018 0.000 0.302 150 I C -0.703 175.400 176.117 -0.023 0.000 1.158 150 I CA -1.008 60.272 61.300 -0.034 0.000 1.027 150 I CB 2.069 40.078 38.000 0.016 0.000 1.363 150 I HN 0.272 nan 8.210 nan 0.000 0.480 151 T N -1.003 113.472 114.554 -0.131 0.000 2.908 151 T HA 0.410 4.770 4.350 0.018 0.000 0.290 151 T C 0.700 175.426 174.700 0.044 0.000 1.034 151 T CA -0.806 61.288 62.100 -0.011 0.000 1.010 151 T CB 2.117 70.953 68.868 -0.055 0.000 1.068 151 T HN 0.744 nan 8.240 nan 0.000 0.481 152 L N 1.596 122.836 121.223 0.028 0.000 2.042 152 L HA 0.030 4.380 4.340 0.018 0.000 0.210 152 L C 2.601 179.463 176.870 -0.013 0.000 1.076 152 L CA 2.258 57.049 54.840 -0.081 0.000 0.749 152 L CB -0.919 41.070 42.059 -0.117 0.000 0.893 152 L HN 1.042 nan 8.230 nan 0.000 0.432 153 G N -0.873 108.047 108.800 0.199 0.000 2.432 153 G HA2 -0.353 3.618 3.960 0.018 0.000 0.219 153 G HA3 -0.353 3.618 3.960 0.018 0.000 0.219 153 G C 1.416 176.425 174.900 0.183 0.000 1.135 153 G CA 0.632 45.900 45.100 0.280 0.000 0.767 153 G HN 0.440 nan 8.290 nan 0.000 0.550 154 F N 1.388 121.309 119.950 -0.048 0.000 2.134 154 F HA 0.015 4.552 4.527 0.017 0.000 0.299 154 F C 2.521 178.290 175.800 -0.050 0.000 1.097 154 F CA 1.983 59.932 58.000 -0.086 0.000 1.264 154 F CB -0.058 38.827 39.000 -0.190 0.000 1.001 154 F HN 0.099 nan 8.300 nan 0.000 0.479 155 K N -0.040 120.341 120.400 -0.032 0.000 2.009 155 K HA -0.228 4.102 4.320 0.018 0.000 0.210 155 K C 2.213 178.782 176.600 -0.052 0.000 1.049 155 K CA 2.239 58.434 56.287 -0.152 0.000 0.929 155 K CB -0.636 31.730 32.500 -0.224 0.000 0.714 155 K HN 0.377 nan 8.250 nan 0.000 0.440 156 F N 0.515 120.551 119.950 0.143 0.000 2.234 156 F HA -0.126 4.411 4.527 0.017 0.000 0.299 156 F C 2.438 178.329 175.800 0.150 0.000 1.087 156 F CA 0.493 58.617 58.000 0.208 0.000 1.340 156 F CB -0.160 38.941 39.000 0.170 0.000 1.031 156 F HN 0.172 nan 8.300 nan 0.000 0.500 157 A N 0.235 123.159 122.820 0.173 0.000 1.930 157 A HA -0.184 4.147 4.320 0.018 0.000 0.217 157 A C 2.084 179.692 177.584 0.041 0.000 1.175 157 A CA 1.614 53.692 52.037 0.068 0.000 0.627 157 A CB -0.695 18.271 19.000 -0.056 0.000 0.815 157 A HN 0.327 nan 8.150 nan 0.000 0.443 158 N N -1.198 117.407 118.700 -0.158 0.000 2.142 158 N HA -0.153 4.598 4.740 0.018 0.000 0.186 158 N C 1.589 177.035 175.510 -0.107 0.000 1.023 158 N CA 1.558 54.485 53.050 -0.206 0.000 0.852 158 N CB -0.385 37.833 38.487 -0.450 0.000 0.998 158 N HN 0.672 nan 8.380 nan 0.000 0.424 159 Y N -0.152 120.179 120.300 0.053 0.000 2.224 159 Y HA -0.237 4.323 4.550 0.017 0.000 0.289 159 Y C 2.346 178.296 175.900 0.083 0.000 1.146 159 Y CA 1.174 59.304 58.100 0.049 0.000 1.182 159 Y CB -0.480 38.044 38.460 0.106 0.000 0.983 159 Y HN 0.144 nan 8.280 nan 0.000 0.524 160 Y N -0.754 119.669 120.300 0.204 0.000 2.181 160 Y HA -0.384 4.177 4.550 0.017 0.000 0.288 160 Y C 2.476 178.487 175.900 0.186 0.000 1.146 160 Y CA 1.802 60.003 58.100 0.169 0.000 1.164 160 Y CB -0.785 37.759 38.460 0.140 0.000 0.982 160 Y HN 0.286 nan 8.280 nan 0.000 0.515 161 Y N 0.691 121.096 120.300 0.174 0.000 2.200 161 Y HA -0.224 4.336 4.550 0.017 0.000 0.290 161 Y C 2.217 178.155 175.900 0.062 0.000 1.137 161 Y CA 1.808 59.972 58.100 0.106 0.000 1.163 161 Y CB -0.131 38.356 38.460 0.045 0.000 0.988 161 Y HN 0.213 nan 8.280 nan 0.000 0.518 162 E N 0.117 120.229 120.200 -0.147 0.000 2.077 162 E HA -0.241 4.119 4.350 0.018 0.000 0.193 162 E C 1.956 178.427 176.600 -0.215 0.000 0.989 162 E CA 1.262 57.498 56.400 -0.274 0.000 0.800 162 E CB -0.238 29.335 29.700 -0.213 0.000 0.746 162 E HN 0.413 nan 8.360 nan 0.000 0.452 163 L N 0.402 121.535 121.223 -0.151 0.000 2.093 163 L HA -0.180 4.170 4.340 0.018 0.000 0.208 163 L C 2.183 178.979 176.870 -0.123 0.000 1.085 163 L CA 1.609 56.352 54.840 -0.161 0.000 0.755 163 L CB -0.606 41.376 42.059 -0.130 0.000 0.904 163 L HN 0.144 nan 8.230 nan 0.000 0.435 164 Y N 0.000 120.159 120.300 -0.234 0.000 2.181 164 Y HA -0.226 4.334 4.550 0.017 0.000 0.288 164 Y C 2.273 178.093 175.900 -0.133 0.000 1.146 164 Y CA 2.011 60.015 58.100 -0.159 0.000 1.164 164 Y CB -0.295 38.144 38.460 -0.035 0.000 0.982 164 Y HN 0.220 nan 8.280 nan 0.000 0.515 165 I N 0.345 120.739 120.570 -0.293 0.000 2.163 165 I HA -0.365 3.815 4.170 0.018 0.000 0.243 165 I C 2.688 178.635 176.117 -0.284 0.000 1.085 165 I CA 1.432 62.516 61.300 -0.360 0.000 1.347 165 I CB -0.972 36.827 38.000 -0.336 0.000 1.044 165 I HN 0.369 nan 8.210 nan 0.000 0.408 166 A N -0.051 122.642 122.820 -0.211 0.000 1.933 166 A HA -0.220 4.111 4.320 0.018 0.000 0.218 166 A C 2.452 179.963 177.584 -0.122 0.000 1.175 166 A CA 1.754 53.709 52.037 -0.138 0.000 0.628 166 A CB -1.138 17.803 19.000 -0.098 0.000 0.814 166 A HN 0.553 nan 8.150 nan 0.000 0.444 167 C N -0.916 118.295 119.300 -0.149 0.000 2.425 167 C HA -0.047 4.424 4.460 0.018 0.000 0.277 167 C C 2.846 177.737 174.990 -0.164 0.000 1.280 167 C CA 0.841 59.787 59.018 -0.120 0.000 1.744 167 C CB -1.169 26.514 27.740 -0.095 0.000 1.989 167 C HN 0.520 nan 8.230 nan 0.000 0.491 168 R N 0.785 121.107 120.500 -0.296 0.000 2.081 168 R HA -0.130 4.221 4.340 0.018 0.000 0.235 168 R C 2.127 178.347 176.300 -0.134 0.000 1.131 168 R CA 1.530 57.475 56.100 -0.259 0.000 0.960 168 R CB -0.962 29.089 30.300 -0.416 0.000 0.856 168 R HN 0.586 nan 8.270 nan 0.000 0.436 169 Q N 0.804 120.532 119.800 -0.120 0.000 2.084 169 Q HA -0.102 4.249 4.340 0.018 0.000 0.202 169 Q C 1.935 177.921 176.000 -0.023 0.000 0.978 169 Q CA 1.244 57.011 55.803 -0.059 0.000 0.844 169 Q CB -0.404 28.299 28.738 -0.058 0.000 0.898 169 Q HN 0.209 nan 8.270 nan 0.000 0.426 170 L N 0.026 121.232 121.223 -0.028 0.000 2.093 170 L HA 0.032 4.383 4.340 0.018 0.000 0.208 170 L C 2.098 178.968 176.870 0.000 0.000 1.085 170 L CA 2.017 56.857 54.840 0.000 0.000 0.755 170 L CB -0.974 41.088 42.059 0.005 0.000 0.904 170 L HN 0.275 nan 8.230 nan 0.000 0.435 171 A N -0.819 121.989 122.820 -0.020 0.000 1.933 171 A HA -0.198 4.133 4.320 0.018 0.000 0.218 171 A C 2.220 179.803 177.584 -0.002 0.000 1.175 171 A CA 1.821 53.848 52.037 -0.018 0.000 0.628 171 A CB -0.922 18.060 19.000 -0.030 0.000 0.814 171 A HN 0.462 nan 8.150 nan 0.000 0.444 172 L N -0.324 120.911 121.223 0.020 0.000 2.046 172 L HA -0.036 4.315 4.340 0.018 0.000 0.208 172 L C 2.630 179.581 176.870 0.135 0.000 1.077 172 L CA 2.100 56.992 54.840 0.086 0.000 0.747 172 L CB -0.700 41.410 42.059 0.085 0.000 0.896 172 L HN 0.331 nan 8.230 nan 0.000 0.432 173 A N -0.624 122.245 122.820 0.081 0.000 1.858 173 A HA -0.278 4.053 4.320 0.018 0.000 0.216 173 A C 2.318 179.932 177.584 0.051 0.000 1.190 173 A CA 1.780 53.866 52.037 0.081 0.000 0.617 173 A CB -0.834 18.202 19.000 0.060 0.000 0.827 173 A HN 0.602 nan 8.150 nan 0.000 0.443 174 E N -0.214 119.994 120.200 0.015 0.000 2.085 174 E HA -0.274 4.087 4.350 0.018 0.000 0.194 174 E C 1.988 178.534 176.600 -0.090 0.000 0.994 174 E CA 1.497 57.882 56.400 -0.025 0.000 0.801 174 E CB -0.205 29.480 29.700 -0.024 0.000 0.743 174 E HN 0.738 nan 8.360 nan 0.000 0.453 175 E N -0.726 119.396 120.200 -0.129 0.000 2.130 175 E HA -0.212 4.148 4.350 0.018 0.000 0.196 175 E C 1.118 177.375 176.600 -0.572 0.000 0.998 175 E CA 1.304 57.493 56.400 -0.350 0.000 0.806 175 E CB -0.148 29.302 29.700 -0.418 0.000 0.738 175 E HN 0.369 nan 8.360 nan 0.000 0.459 176 F N 0.214 120.116 119.950 -0.079 0.000 2.693 176 F HA 0.200 4.737 4.527 0.017 0.000 0.303 176 F C 0.336 176.067 175.800 -0.116 0.000 1.097 176 F CA -0.347 57.608 58.000 -0.076 0.000 1.330 176 F CB 0.609 39.596 39.000 -0.022 0.000 1.067 176 F HN -0.041 nan 8.300 nan 0.000 0.565 177 I N 2.517 123.039 120.570 -0.081 0.000 2.294 177 I HA 0.213 4.394 4.170 0.018 0.000 0.295 177 I C 0.113 176.136 176.117 -0.157 0.000 1.098 177 I CA 0.317 61.537 61.300 -0.134 0.000 1.277 177 I CB -0.257 37.684 38.000 -0.097 0.000 1.434 177 I HN 0.149 nan 8.210 nan 0.000 0.498 178 R N 3.488 123.855 120.500 -0.222 0.000 2.836 178 R HA 0.741 5.092 4.340 0.018 0.000 0.269 178 R C -0.405 175.834 176.300 -0.102 0.000 1.010 178 R CA -0.967 54.933 56.100 -0.333 0.000 0.930 178 R CB 1.913 31.680 30.300 -0.888 0.000 1.218 178 R HN 0.589 nan 8.270 nan 0.000 0.473 179 A N 1.804 124.612 122.820 -0.020 0.000 2.520 179 A HA 0.091 4.421 4.320 0.018 0.000 0.235 179 A C -0.208 177.505 177.584 0.215 0.000 1.065 179 A CA 0.410 52.514 52.037 0.111 0.000 0.764 179 A CB 0.252 19.312 19.000 0.099 0.000 1.002 179 A HN 0.458 nan 8.150 nan 0.000 0.502 180 K N 3.024 123.574 120.400 0.250 0.000 2.572 180 K HA 0.388 4.718 4.320 0.018 0.000 0.244 180 K C -1.658 175.053 176.600 0.185 0.000 0.965 180 K CA -0.324 56.126 56.287 0.272 0.000 0.943 180 K CB 0.515 33.192 32.500 0.295 0.000 1.154 180 K HN 0.531 nan 8.250 nan 0.000 0.447 181 I N 3.667 124.325 120.570 0.146 0.000 2.464 181 I HA 0.316 4.496 4.170 0.018 0.000 0.277 181 I C 0.788 177.025 176.117 0.199 0.000 1.040 181 I CA -0.357 61.016 61.300 0.122 0.000 1.153 181 I CB 1.093 39.075 38.000 -0.030 0.000 1.274 181 I HN 0.858 nan 8.210 nan 0.000 0.469 182 G N 2.948 111.934 108.800 0.310 0.000 3.941 182 G HA2 0.458 4.428 3.960 0.018 0.000 0.222 182 G HA3 0.458 4.428 3.960 0.018 0.000 0.222 182 G C 0.552 175.583 174.900 0.218 0.000 1.118 182 G CA 0.351 45.627 45.100 0.294 0.000 0.880 182 G HN 0.939 nan 8.290 nan 0.000 0.546 183 G N -0.215 108.660 108.800 0.124 0.000 2.760 183 G HA2 0.256 4.226 3.960 0.018 0.000 0.246 183 G HA3 0.256 4.226 3.960 0.018 0.000 0.246 183 G C 1.245 176.075 174.900 -0.117 0.000 1.359 183 G CA 0.596 45.564 45.100 -0.220 0.000 0.861 183 G HN 1.398 nan 8.290 nan 0.000 0.541 184 A N -1.150 121.566 122.820 -0.173 0.000 1.909 184 A HA 0.007 4.337 4.320 0.018 0.000 0.221 184 A C 2.441 180.001 177.584 -0.041 0.000 1.223 184 A CA 4.709 56.686 52.037 -0.099 0.000 0.658 184 A CB -0.820 18.112 19.000 -0.113 0.000 0.831 184 A HN 2.421 nan 8.150 nan 0.000 0.462 185 V N -5.734 114.160 119.914 -0.033 0.000 3.166 185 V HA 0.639 4.769 4.120 0.018 0.000 0.332 185 V C 1.147 177.253 176.094 0.020 0.000 1.434 185 V CA 0.498 62.799 62.300 0.002 0.000 1.121 185 V CB -0.636 31.186 31.823 -0.002 0.000 1.062 185 V HN 1.842 nan 8.190 nan 0.000 0.489 186 G N 1.620 110.436 108.800 0.025 0.000 2.199 186 G HA2 -0.343 3.627 3.960 0.018 0.000 0.254 186 G HA3 -0.343 3.627 3.960 0.018 0.000 0.254 186 G C 0.936 175.873 174.900 0.061 0.000 0.982 186 G CA 1.217 46.353 45.100 0.059 0.000 0.632 186 G HN 1.121 nan 8.290 nan 0.000 0.529 187 T N -1.780 112.793 114.554 0.033 0.000 3.088 187 T HA 0.377 4.737 4.350 0.018 0.000 0.259 187 T C 1.622 176.354 174.700 0.053 0.000 1.122 187 T CA 1.093 63.215 62.100 0.036 0.000 1.095 187 T CB -0.271 68.603 68.868 0.010 0.000 0.930 187 T HN 1.228 nan 8.240 nan 0.000 0.508 188 M N -0.353 119.281 119.600 0.056 0.000 2.751 188 M HA -0.262 4.228 4.480 0.018 0.000 0.199 188 M C 1.502 177.821 176.300 0.031 0.000 0.550 188 M CA 0.429 55.805 55.300 0.126 0.000 0.640 188 M CB -2.035 30.736 32.600 0.285 0.000 2.351 188 M HN 0.484 nan 8.290 nan 0.000 0.613 189 A N 0.263 123.047 122.820 -0.060 0.000 1.933 189 A HA -0.164 4.167 4.320 0.018 0.000 0.218 189 A C 2.065 179.571 177.584 -0.130 0.000 1.175 189 A CA 2.347 54.345 52.037 -0.065 0.000 0.628 189 A CB -0.584 18.373 19.000 -0.072 0.000 0.814 189 A HN 0.875 nan 8.150 nan 0.000 0.444 190 S N -1.357 114.153 115.700 -0.317 0.000 2.387 190 S HA -0.204 4.277 4.470 0.018 0.000 0.230 190 S C 1.671 176.072 174.600 -0.331 0.000 1.035 190 S CA 1.346 59.271 58.200 -0.458 0.000 1.014 190 S CB -0.652 62.050 63.200 -0.830 0.000 0.836 190 S HN 0.738 nan 8.310 nan 0.000 0.466 191 W N 2.270 123.573 121.300 0.006 0.000 3.077 191 W HA 0.417 5.088 4.660 0.018 0.000 0.266 191 W C 1.904 178.452 176.519 0.049 0.000 1.300 191 W CA -0.058 57.323 57.345 0.060 0.000 1.586 191 W CB -1.399 28.093 29.460 0.053 0.000 1.103 191 W HN 0.606 nan 8.180 nan 0.000 0.652 192 G N 1.839 110.750 108.800 0.186 0.000 2.622 192 G HA2 -0.501 3.469 3.960 0.018 0.000 0.307 192 G HA3 -0.501 3.469 3.960 0.018 0.000 0.307 192 G C 0.870 175.856 174.900 0.142 0.000 1.226 192 G CA 1.932 47.108 45.100 0.127 0.000 0.997 192 G HN 0.296 nan 8.290 nan 0.000 0.551 193 E N -0.007 120.259 120.200 0.110 0.000 2.502 193 E HA 0.564 4.925 4.350 0.018 0.000 0.194 193 E C 2.225 178.868 176.600 0.072 0.000 1.062 193 E CA 1.202 57.651 56.400 0.081 0.000 0.867 193 E CB -0.083 29.652 29.700 0.057 0.000 0.888 193 E HN 0.721 nan 8.360 nan 0.000 0.510 194 L N -0.956 120.325 121.223 0.096 0.000 2.728 194 L HA 0.291 4.641 4.340 0.018 0.000 0.238 194 L C 2.529 179.404 176.870 0.009 0.000 1.143 194 L CA 0.317 55.179 54.840 0.036 0.000 0.937 194 L CB 0.537 42.623 42.059 0.045 0.000 1.225 194 L HN 0.399 nan 8.230 nan 0.000 0.507 195 G N 0.882 109.751 108.800 0.115 0.000 2.459 195 G HA2 -0.260 3.710 3.960 0.018 0.000 0.217 195 G HA3 -0.260 3.710 3.960 0.018 0.000 0.217 195 G C 1.399 176.262 174.900 -0.062 0.000 1.183 195 G CA 0.491 45.667 45.100 0.127 0.000 0.776 195 G HN 0.137 nan 8.290 nan 0.000 0.552 196 L N 0.565 121.774 121.223 -0.022 0.000 2.127 196 L HA 0.009 4.360 4.340 0.018 0.000 0.211 196 L C 2.687 179.488 176.870 -0.114 0.000 1.089 196 L CA 1.383 56.185 54.840 -0.062 0.000 0.757 196 L CB -0.539 41.511 42.059 -0.015 0.000 0.899 196 L HN 0.191 nan 8.230 nan 0.000 0.434 197 E N -1.097 119.039 120.200 -0.106 0.000 2.170 197 E HA -0.038 4.323 4.350 0.018 0.000 0.191 197 E C 2.341 178.828 176.600 -0.189 0.000 0.981 197 E CA 0.580 56.910 56.400 -0.118 0.000 0.830 197 E CB 0.052 29.702 29.700 -0.083 0.000 0.775 197 E HN 0.262 nan 8.360 nan 0.000 0.470 198 V N 1.449 121.192 119.914 -0.286 0.000 2.295 198 V HA -0.255 3.876 4.120 0.018 0.000 0.246 198 V C 2.638 178.497 176.094 -0.391 0.000 1.049 198 V CA 2.055 64.091 62.300 -0.440 0.000 1.024 198 V CB -0.483 30.801 31.823 -0.897 0.000 0.648 198 V HN 0.187 nan 8.190 nan 0.000 0.447 199 R N 0.138 120.411 120.500 -0.378 0.000 2.070 199 R HA -0.198 4.152 4.340 0.018 0.000 0.232 199 R C 2.558 178.690 176.300 -0.281 0.000 1.138 199 R CA 2.043 57.944 56.100 -0.333 0.000 0.936 199 R CB -0.396 29.689 30.300 -0.358 0.000 0.839 199 R HN 0.383 nan 8.270 nan 0.000 0.429 200 R N 0.320 120.665 120.500 -0.257 0.000 2.112 200 R HA -0.190 4.160 4.340 0.018 0.000 0.242 200 R C 2.365 178.619 176.300 -0.077 0.000 1.137 200 R CA 2.260 58.283 56.100 -0.127 0.000 0.944 200 R CB -0.155 30.101 30.300 -0.073 0.000 0.857 200 R HN 0.276 nan 8.270 nan 0.000 0.435 201 R N -0.480 119.959 120.500 -0.103 0.000 2.092 201 R HA -0.055 4.296 4.340 0.018 0.000 0.231 201 R C 2.325 178.580 176.300 -0.076 0.000 1.119 201 R CA 1.261 57.312 56.100 -0.081 0.000 0.970 201 R CB -0.190 30.053 30.300 -0.095 0.000 0.864 201 R HN 0.115 nan 8.270 nan 0.000 0.440 202 V N 1.026 120.876 119.914 -0.107 0.000 2.295 202 V HA -0.258 3.873 4.120 0.018 0.000 0.246 202 V C 2.419 178.491 176.094 -0.037 0.000 1.049 202 V CA 2.086 64.337 62.300 -0.080 0.000 1.024 202 V CB -0.660 31.097 31.823 -0.109 0.000 0.648 202 V HN 0.419 nan 8.190 nan 0.000 0.447 203 A N -0.793 122.011 122.820 -0.026 0.000 1.902 203 A HA -0.274 4.057 4.320 0.018 0.000 0.217 203 A C 2.275 179.870 177.584 0.018 0.000 1.181 203 A CA 2.016 54.069 52.037 0.027 0.000 0.623 203 A CB -0.528 18.543 19.000 0.119 0.000 0.818 203 A HN 0.619 nan 8.150 nan 0.000 0.443 204 E N -0.480 119.724 120.200 0.007 0.000 2.077 204 E HA -0.230 4.131 4.350 0.018 0.000 0.193 204 E C 2.549 179.142 176.600 -0.010 0.000 0.989 204 E CA 1.447 57.846 56.400 -0.002 0.000 0.800 204 E CB -0.185 29.511 29.700 -0.007 0.000 0.746 204 E HN 0.562 nan 8.360 nan 0.000 0.452 205 R N 0.717 121.207 120.500 -0.016 0.000 2.120 205 R HA -0.075 4.276 4.340 0.018 0.000 0.234 205 R C 2.208 178.503 176.300 -0.009 0.000 1.123 205 R CA 1.595 57.686 56.100 -0.015 0.000 0.975 205 R CB -1.344 28.945 30.300 -0.020 0.000 0.866 205 R HN 0.211 nan 8.270 nan 0.000 0.446 206 L N -0.680 120.541 121.223 -0.004 0.000 2.554 206 L HA 0.254 4.604 4.340 0.018 0.000 0.226 206 L C 1.655 178.524 176.870 -0.002 0.000 1.137 206 L CA 0.594 55.435 54.840 0.001 0.000 0.863 206 L CB 0.149 42.215 42.059 0.012 0.000 0.985 206 L HN 0.608 nan 8.230 nan 0.000 0.451 207 G N 0.992 109.789 108.800 -0.006 0.000 2.176 207 G HA2 -0.263 3.707 3.960 0.018 0.000 0.252 207 G HA3 -0.263 3.707 3.960 0.018 0.000 0.252 207 G C -0.110 174.779 174.900 -0.017 0.000 1.024 207 G CA 0.003 45.096 45.100 -0.012 0.000 0.755 207 G HN 0.241 nan 8.290 nan 0.000 0.507 208 L N 0.446 121.662 121.223 -0.012 0.000 2.354 208 L HA 0.616 4.966 4.340 0.018 0.000 0.269 208 L C -1.643 175.202 176.870 -0.043 0.000 1.005 208 L CA -2.544 52.280 54.840 -0.026 0.000 0.819 208 L CB 2.119 44.177 42.059 -0.003 0.000 1.311 208 L HN -0.047 nan 8.230 nan 0.000 0.423 209 P HA 0.176 nan 4.420 nan 0.000 0.274 209 P C -1.519 175.673 177.300 -0.180 0.000 1.256 209 P CA -0.070 62.913 63.100 -0.197 0.000 0.795 209 P CB 0.572 32.118 31.700 -0.255 0.000 1.038 210 H N -2.121 116.869 119.070 -0.134 0.000 2.821 210 H HA 0.379 4.945 4.556 0.018 0.000 0.373 210 H C -0.254 174.999 175.328 -0.124 0.000 1.165 210 H CA -0.822 55.155 56.048 -0.117 0.000 1.154 210 H CB 0.695 30.438 29.762 -0.032 0.000 1.765 210 H HN 0.445 nan 8.280 nan 0.000 0.549 211 H N 1.435 120.614 119.070 0.182 0.000 2.897 211 H HA -0.060 4.507 4.556 0.018 0.000 0.347 211 H C 1.159 176.630 175.328 0.238 0.000 1.068 211 H CA 0.492 56.633 56.048 0.155 0.000 1.426 211 H CB 2.476 32.325 29.762 0.144 0.000 1.410 211 H HN 0.506 nan 8.280 nan 0.000 0.597 212 V N 4.731 124.819 119.914 0.290 0.000 2.548 212 V HA 0.018 4.149 4.120 0.018 0.000 0.249 212 V C 0.905 177.121 176.094 0.204 0.000 1.055 212 V CA 1.452 63.895 62.300 0.238 0.000 1.065 212 V CB -0.147 31.770 31.823 0.157 0.000 0.681 212 V HN 0.581 nan 8.190 nan 0.000 0.462 213 I N -0.682 120.000 120.570 0.187 0.000 2.841 213 I HA 0.520 4.701 4.170 0.018 0.000 0.298 213 I C -0.719 175.464 176.117 0.110 0.000 1.304 213 I CA 0.242 61.621 61.300 0.132 0.000 1.019 213 I CB 2.331 40.388 38.000 0.094 0.000 1.282 213 I HN 0.293 nan 8.210 nan 0.000 0.432 214 T N 0.838 115.445 114.554 0.090 0.000 2.762 214 T HA 0.609 4.969 4.350 0.018 0.000 0.301 214 T C -0.122 174.611 174.700 0.055 0.000 1.299 214 T CA 0.019 62.152 62.100 0.055 0.000 1.005 214 T CB 1.630 70.540 68.868 0.071 0.000 1.377 214 T HN 0.712 nan 8.240 nan 0.000 0.504 215 T N -1.304 113.278 114.554 0.046 0.000 2.960 215 T HA 0.304 4.664 4.350 0.018 0.000 0.279 215 T C 1.467 176.200 174.700 0.054 0.000 1.171 215 T CA 0.182 62.312 62.100 0.051 0.000 0.952 215 T CB -0.234 68.667 68.868 0.054 0.000 2.127 215 T HN 0.796 nan 8.240 nan 0.000 0.573 216 Q N 0.236 120.067 119.800 0.051 0.000 2.234 216 Q HA -0.003 4.348 4.340 0.018 0.000 0.206 216 Q C 0.683 176.723 176.000 0.066 0.000 0.980 216 Q CA 1.012 56.844 55.803 0.048 0.000 0.869 216 Q CB -0.360 28.403 28.738 0.041 0.000 0.912 216 Q HN 0.618 nan 8.270 nan 0.000 0.436 217 V N -3.440 116.516 119.914 0.069 0.000 3.046 217 V HA 0.831 4.961 4.120 0.018 0.000 0.316 217 V C -0.340 175.799 176.094 0.075 0.000 1.104 217 V CA -0.847 61.508 62.300 0.091 0.000 1.006 217 V CB 1.210 33.085 31.823 0.086 0.000 1.058 217 V HN 0.110 nan 8.190 nan 0.000 0.440 218 A N 3.171 126.058 122.820 0.112 0.000 2.498 218 A HA 0.570 4.900 4.320 0.018 0.000 0.239 218 A C -2.157 175.416 177.584 -0.020 0.000 1.068 218 A CA -0.919 51.101 52.037 -0.028 0.000 0.766 218 A CB -0.748 18.354 19.000 0.170 0.000 1.003 218 A HN 0.850 nan 8.150 nan 0.000 0.497 219 P HA 0.136 nan 4.420 nan 0.000 0.267 219 P C 0.129 177.449 177.300 0.033 0.000 1.209 219 P CA -0.033 63.020 63.100 -0.078 0.000 0.763 219 P CB 0.532 32.152 31.700 -0.133 0.000 0.816 220 R N 2.200 122.753 120.500 0.087 0.000 2.316 220 R HA -0.081 4.270 4.340 0.018 0.000 0.202 220 R C 1.562 177.893 176.300 0.051 0.000 1.029 220 R CA 0.998 57.206 56.100 0.181 0.000 1.018 220 R CB -0.667 29.687 30.300 0.090 0.000 0.888 220 R HN 0.479 nan 8.270 nan 0.000 0.471 221 E N -0.653 119.511 120.200 -0.059 0.000 2.118 221 E HA -0.196 4.164 4.350 0.018 0.000 0.195 221 E C 1.811 178.333 176.600 -0.130 0.000 0.992 221 E CA 1.845 58.155 56.400 -0.151 0.000 0.804 221 E CB -0.200 29.406 29.700 -0.157 0.000 0.741 221 E HN 0.391 nan 8.360 nan 0.000 0.458 222 S N -0.059 115.588 115.700 -0.088 0.000 2.368 222 S HA -0.174 4.306 4.470 0.018 0.000 0.225 222 S C 1.950 176.458 174.600 -0.152 0.000 1.030 222 S CA 1.014 59.144 58.200 -0.116 0.000 0.999 222 S CB -0.749 62.370 63.200 -0.135 0.000 0.844 222 S HN 0.244 nan 8.310 nan 0.000 0.459 223 F N 2.352 122.314 119.950 0.021 0.000 2.293 223 F HA 0.220 4.758 4.527 0.017 0.000 0.300 223 F C 2.784 178.628 175.800 0.074 0.000 1.086 223 F CA 0.529 58.584 58.000 0.092 0.000 1.375 223 F CB -0.526 38.535 39.000 0.101 0.000 1.045 223 F HN 0.322 nan 8.300 nan 0.000 0.516 224 A N -0.117 122.691 122.820 -0.020 0.000 1.929 224 A HA -0.078 4.252 4.320 0.018 0.000 0.216 224 A C 2.293 179.760 177.584 -0.196 0.000 1.176 224 A CA 1.489 53.288 52.037 -0.396 0.000 0.628 224 A CB -1.072 17.319 19.000 -1.016 0.000 0.816 224 A HN 0.156 nan 8.150 nan 0.000 0.444 225 V N 0.167 120.019 119.914 -0.103 0.000 2.407 225 V HA -0.244 3.886 4.120 0.018 0.000 0.248 225 V C 2.451 178.583 176.094 0.064 0.000 1.055 225 V CA 1.783 64.083 62.300 -0.001 0.000 1.049 225 V CB -0.741 31.081 31.823 -0.003 0.000 0.662 225 V HN 0.620 nan 8.190 nan 0.000 0.455 226 L N 0.088 121.369 121.223 0.097 0.000 1.976 226 L HA -0.206 4.145 4.340 0.018 0.000 0.209 226 L C 2.659 179.646 176.870 0.195 0.000 1.071 226 L CA 2.192 57.127 54.840 0.159 0.000 0.746 226 L CB -0.682 41.526 42.059 0.249 0.000 0.890 226 L HN 0.370 nan 8.230 nan 0.000 0.432 227 A N -0.804 122.145 122.820 0.215 0.000 1.883 227 A HA -0.243 4.087 4.320 0.018 0.000 0.217 227 A C 2.364 179.974 177.584 0.043 0.000 1.186 227 A CA 2.240 54.292 52.037 0.026 0.000 0.624 227 A CB -0.856 17.897 19.000 -0.412 0.000 0.822 227 A HN 0.550 nan 8.150 nan 0.000 0.444 228 S N -0.260 115.503 115.700 0.106 0.000 2.370 228 S HA -0.111 4.369 4.470 0.018 0.000 0.226 228 S C 2.290 176.915 174.600 0.042 0.000 1.033 228 S CA 1.361 59.611 58.200 0.084 0.000 1.011 228 S CB -0.513 62.775 63.200 0.146 0.000 0.852 228 S HN 0.837 nan 8.310 nan 0.000 0.457 229 A N 1.155 124.008 122.820 0.055 0.000 1.933 229 A HA -0.013 4.318 4.320 0.018 0.000 0.218 229 A C 1.973 179.586 177.584 0.047 0.000 1.175 229 A CA 1.097 53.157 52.037 0.038 0.000 0.628 229 A CB -0.532 18.495 19.000 0.045 0.000 0.814 229 A HN 0.364 nan 8.150 nan 0.000 0.444 230 L N -0.502 120.764 121.223 0.071 0.000 2.056 230 L HA -0.073 4.278 4.340 0.018 0.000 0.207 230 L C 2.949 179.855 176.870 0.060 0.000 1.078 230 L CA 1.821 56.709 54.840 0.081 0.000 0.749 230 L CB -1.430 40.697 42.059 0.113 0.000 0.901 230 L HN 0.409 nan 8.230 nan 0.000 0.433 231 A N -0.968 121.870 122.820 0.030 0.000 1.930 231 A HA -0.177 4.153 4.320 0.018 0.000 0.217 231 A C 2.268 179.856 177.584 0.006 0.000 1.175 231 A CA 1.514 53.555 52.037 0.006 0.000 0.627 231 A CB -0.714 18.265 19.000 -0.036 0.000 0.815 231 A HN 0.336 nan 8.150 nan 0.000 0.443 232 L N -0.851 120.370 121.223 -0.003 0.000 2.056 232 L HA -0.072 4.279 4.340 0.018 0.000 0.207 232 L C 2.468 179.330 176.870 -0.013 0.000 1.078 232 L CA 2.386 57.212 54.840 -0.024 0.000 0.749 232 L CB -0.450 41.584 42.059 -0.041 0.000 0.901 232 L HN 0.511 nan 8.230 nan 0.000 0.433 233 M N -1.206 118.411 119.600 0.028 0.000 2.117 233 M HA -0.171 4.319 4.480 0.018 0.000 0.262 233 M C 2.143 178.545 176.300 0.169 0.000 1.065 233 M CA 1.939 57.290 55.300 0.084 0.000 1.114 233 M CB -0.147 32.537 32.600 0.140 0.000 1.361 233 M HN 0.357 nan 8.290 nan 0.000 0.408 234 A N 0.044 122.954 122.820 0.150 0.000 1.972 234 A HA -0.046 4.285 4.320 0.018 0.000 0.219 234 A C 2.239 179.897 177.584 0.124 0.000 1.169 234 A CA 1.771 53.914 52.037 0.176 0.000 0.635 234 A CB -1.042 18.025 19.000 0.111 0.000 0.810 234 A HN 0.643 nan 8.150 nan 0.000 0.446 235 A N -0.520 122.328 122.820 0.046 0.000 1.930 235 A HA 0.046 4.377 4.320 0.018 0.000 0.217 235 A C 2.190 179.758 177.584 -0.026 0.000 1.175 235 A CA 1.583 53.625 52.037 0.008 0.000 0.627 235 A CB -0.869 18.118 19.000 -0.022 0.000 0.815 235 A HN 0.365 nan 8.150 nan 0.000 0.443 236 V N -1.074 118.776 119.914 -0.106 0.000 2.287 236 V HA -0.296 3.834 4.120 0.018 0.000 0.248 236 V C 2.306 178.216 176.094 -0.306 0.000 1.053 236 V CA 2.275 64.432 62.300 -0.239 0.000 1.027 236 V CB -1.019 30.529 31.823 -0.460 0.000 0.646 236 V HN 0.612 nan 8.190 nan 0.000 0.447 237 F N 0.093 120.069 119.950 0.043 0.000 2.325 237 F HA -0.097 4.440 4.527 0.017 0.000 0.299 237 F C 2.500 178.306 175.800 0.010 0.000 1.090 237 F CA 1.605 59.612 58.000 0.012 0.000 1.392 237 F CB -0.194 38.806 39.000 0.000 0.000 1.053 237 F HN 0.185 nan 8.300 nan 0.000 0.521 238 E N 0.945 121.226 120.200 0.134 0.000 2.077 238 E HA -0.262 4.098 4.350 0.018 0.000 0.193 238 E C 2.448 179.089 176.600 0.069 0.000 0.989 238 E CA 1.071 57.522 56.400 0.086 0.000 0.800 238 E CB -0.117 29.619 29.700 0.059 0.000 0.746 238 E HN 0.316 nan 8.360 nan 0.000 0.452 239 R N 0.221 120.764 120.500 0.072 0.000 2.091 239 R HA -0.181 4.169 4.340 0.018 0.000 0.238 239 R C 2.587 178.982 176.300 0.158 0.000 1.136 239 R CA 1.442 57.615 56.100 0.121 0.000 0.959 239 R CB -0.339 30.052 30.300 0.152 0.000 0.856 239 R HN 0.268 nan 8.270 nan 0.000 0.437 240 L N 0.617 121.881 121.223 0.069 0.000 2.046 240 L HA -0.062 4.289 4.340 0.018 0.000 0.208 240 L C 2.259 179.092 176.870 -0.061 0.000 1.077 240 L CA 2.194 56.889 54.840 -0.243 0.000 0.747 240 L CB -0.704 41.079 42.059 -0.461 0.000 0.896 240 L HN 0.257 nan 8.230 nan 0.000 0.432 241 A N -1.176 121.657 122.820 0.021 0.000 1.902 241 A HA -0.138 4.193 4.320 0.018 0.000 0.217 241 A C 2.264 179.868 177.584 0.034 0.000 1.181 241 A CA 1.947 54.005 52.037 0.035 0.000 0.623 241 A CB -1.126 17.905 19.000 0.052 0.000 0.818 241 A HN 0.301 nan 8.150 nan 0.000 0.443 242 V N -0.006 119.933 119.914 0.042 0.000 2.332 242 V HA -0.293 3.838 4.120 0.018 0.000 0.248 242 V C 2.542 178.663 176.094 0.046 0.000 1.055 242 V CA 2.473 64.797 62.300 0.041 0.000 1.038 242 V CB -0.727 31.122 31.823 0.043 0.000 0.651 242 V HN 0.796 nan 8.190 nan 0.000 0.450 243 E N 0.093 120.330 120.200 0.060 0.000 2.051 243 E HA -0.208 4.153 4.350 0.018 0.000 0.192 243 E C 2.136 178.762 176.600 0.043 0.000 0.991 243 E CA 1.665 58.105 56.400 0.068 0.000 0.799 243 E CB -0.192 29.581 29.700 0.122 0.000 0.748 243 E HN 0.608 nan 8.360 nan 0.000 0.449 244 I N 0.326 120.913 120.570 0.029 0.000 2.315 244 I HA -0.248 3.933 4.170 0.018 0.000 0.248 244 I C 2.546 178.686 176.117 0.038 0.000 1.117 244 I CA 0.973 62.294 61.300 0.036 0.000 1.404 244 I CB -0.243 37.778 38.000 0.036 0.000 1.071 244 I HN 0.085 nan 8.210 nan 0.000 0.419 245 R N 0.618 121.139 120.500 0.034 0.000 2.091 245 R HA -0.170 4.181 4.340 0.018 0.000 0.238 245 R C 2.255 178.575 176.300 0.034 0.000 1.136 245 R CA 1.334 57.453 56.100 0.032 0.000 0.959 245 R CB -0.237 30.079 30.300 0.027 0.000 0.856 245 R HN 0.368 nan 8.270 nan 0.000 0.437 246 E N 0.762 120.983 120.200 0.036 0.000 2.047 246 E HA -0.137 4.224 4.350 0.018 0.000 0.191 246 E C 2.107 178.732 176.600 0.042 0.000 0.987 246 E CA 1.008 57.430 56.400 0.036 0.000 0.799 246 E CB -0.131 29.592 29.700 0.038 0.000 0.752 246 E HN 0.378 nan 8.360 nan 0.000 0.449 247 L N 0.997 122.246 121.223 0.043 0.000 2.362 247 L HA -0.052 4.299 4.340 0.018 0.000 0.219 247 L C 2.185 179.084 176.870 0.048 0.000 1.134 247 L CA 0.481 55.347 54.840 0.043 0.000 0.807 247 L CB -0.226 41.850 42.059 0.030 0.000 0.927 247 L HN -0.026 nan 8.230 nan 0.000 0.447 248 S N -0.754 114.975 115.700 0.049 0.000 2.522 248 S HA 0.022 4.503 4.470 0.018 0.000 0.227 248 S C 0.883 175.514 174.600 0.052 0.000 0.986 248 S CA 0.145 58.379 58.200 0.056 0.000 0.929 248 S CB -0.153 63.078 63.200 0.052 0.000 0.769 248 S HN 0.351 nan 8.310 nan 0.000 0.529 249 R N 2.077 122.605 120.500 0.045 0.000 2.697 249 R HA 0.013 4.364 4.340 0.018 0.000 0.265 249 R C -1.497 174.831 176.300 0.046 0.000 1.009 249 R CA -0.854 55.270 56.100 0.040 0.000 1.099 249 R CB -0.103 30.218 30.300 0.034 0.000 0.965 249 R HN 0.112 nan 8.270 nan 0.000 0.428 250 P HA -0.163 nan 4.420 nan 0.000 0.221 250 P C 0.003 177.331 177.300 0.047 0.000 1.145 250 P CA 1.410 64.536 63.100 0.044 0.000 0.795 250 P CB 0.295 32.015 31.700 0.034 0.000 0.775 251 E N -1.154 119.072 120.200 0.044 0.000 2.435 251 E HA 0.068 4.428 4.350 0.018 0.000 0.195 251 E C 1.973 178.615 176.600 0.070 0.000 1.029 251 E CA 0.515 56.944 56.400 0.049 0.000 0.865 251 E CB -0.180 29.539 29.700 0.032 0.000 0.833 251 E HN 0.332 nan 8.360 nan 0.000 0.510 252 I N -1.569 119.043 120.570 0.071 0.000 3.393 252 I HA 0.161 4.342 4.170 0.018 0.000 0.250 252 I C 1.465 177.628 176.117 0.077 0.000 1.122 252 I CA 0.456 61.808 61.300 0.087 0.000 1.484 252 I CB -0.003 38.047 38.000 0.082 0.000 1.468 252 I HN 0.200 nan 8.210 nan 0.000 0.461 253 G N 1.882 110.724 108.800 0.069 0.000 2.203 253 G HA2 -0.284 3.687 3.960 0.018 0.000 0.263 253 G HA3 -0.284 3.687 3.960 0.018 0.000 0.263 253 G C 0.615 175.552 174.900 0.063 0.000 1.012 253 G CA 0.849 45.995 45.100 0.077 0.000 0.749 253 G HN 0.492 nan 8.290 nan 0.000 0.512 254 E N -1.309 118.913 120.200 0.036 0.000 2.060 254 E HA 0.189 4.550 4.350 0.018 0.000 0.189 254 E C 0.693 177.265 176.600 -0.047 0.000 0.974 254 E CA 1.163 57.557 56.400 -0.009 0.000 0.808 254 E CB 0.364 30.056 29.700 -0.013 0.000 0.768 254 E HN 0.363 nan 8.360 nan 0.000 0.453 255 V N 2.385 122.291 119.914 -0.012 0.000 2.385 255 V HA 0.183 4.313 4.120 0.018 0.000 0.277 255 V C -0.756 175.368 176.094 0.050 0.000 1.012 255 V CA -0.574 61.723 62.300 -0.006 0.000 0.832 255 V CB 1.605 33.429 31.823 0.002 0.000 1.028 255 V HN -0.079 nan 8.190 nan 0.000 0.436 256 V N 3.584 123.552 119.914 0.089 0.000 2.370 256 V HA 0.407 4.537 4.120 0.018 0.000 0.283 256 V C 0.322 176.489 176.094 0.121 0.000 1.023 256 V CA -0.652 61.721 62.300 0.122 0.000 0.857 256 V CB 1.689 33.627 31.823 0.192 0.000 0.985 256 V HN 0.896 nan 8.190 nan 0.000 0.443 257 E N 2.998 123.248 120.200 0.084 0.000 2.366 257 E HA 0.526 4.886 4.350 0.018 0.000 0.266 257 E C 0.891 177.531 176.600 0.066 0.000 1.051 257 E CA 0.795 57.238 56.400 0.071 0.000 0.884 257 E CB 1.105 30.834 29.700 0.049 0.000 1.006 257 E HN 0.874 nan 8.360 nan 0.000 0.417 258 G N 2.145 110.980 108.800 0.059 0.000 3.400 258 G HA2 0.294 4.264 3.960 0.018 0.000 0.111 258 G HA3 0.294 4.264 3.960 0.018 0.000 0.111 258 G C 0.299 175.223 174.900 0.040 0.000 2.370 258 G CA 0.091 45.217 45.100 0.042 0.000 1.153 258 G HN 1.207 nan 8.290 nan 0.000 0.329 270 N N 3.703 122.415 118.700 0.021 0.000 2.434 270 N HA 0.434 5.184 4.740 0.018 0.000 0.272 270 N C -2.507 173.016 175.510 0.022 0.000 1.040 270 N CA -1.343 51.719 53.050 0.020 0.000 0.956 270 N CB 1.638 40.135 38.487 0.017 0.000 1.108 270 N HN 0.382 nan 8.380 nan 0.000 0.481 271 P HA 0.050 nan 4.420 nan 0.000 0.231 271 P C 0.885 178.195 177.300 0.017 0.000 1.756 271 P CA -0.064 63.051 63.100 0.024 0.000 0.990 271 P CB -0.625 31.092 31.700 0.028 0.000 1.973 272 T N -2.275 112.288 114.554 0.014 0.000 2.985 272 T HA -0.030 4.331 4.350 0.018 0.000 0.266 272 T C 1.778 176.479 174.700 0.002 0.000 1.076 272 T CA 0.920 63.025 62.100 0.008 0.000 1.135 272 T CB -0.355 68.519 68.868 0.011 0.000 0.890 272 T HN 0.103 nan 8.240 nan 0.000 0.480 273 A N 1.652 124.475 122.820 0.004 0.000 1.897 273 A HA 0.090 4.421 4.320 0.018 0.000 0.215 273 A C 2.704 180.283 177.584 -0.008 0.000 1.181 273 A CA 1.617 53.651 52.037 -0.005 0.000 0.620 273 A CB -1.053 17.946 19.000 -0.001 0.000 0.821 273 A HN 0.507 nan 8.150 nan 0.000 0.443 274 S N -0.117 115.586 115.700 0.005 0.000 2.383 274 S HA -0.182 4.298 4.470 0.018 0.000 0.229 274 S C 1.807 176.410 174.600 0.005 0.000 1.030 274 S CA 1.621 59.828 58.200 0.011 0.000 1.002 274 S CB -0.312 62.900 63.200 0.021 0.000 0.829 274 S HN 0.698 nan 8.310 nan 0.000 0.467 275 E N 0.614 120.814 120.200 -0.000 0.000 2.110 275 E HA -0.159 4.201 4.350 0.018 0.000 0.193 275 E C 2.260 178.844 176.600 -0.028 0.000 0.988 275 E CA 0.765 57.161 56.400 -0.006 0.000 0.804 275 E CB -0.097 29.601 29.700 -0.003 0.000 0.745 275 E HN 0.374 nan 8.360 nan 0.000 0.458 276 R N 0.968 121.440 120.500 -0.046 0.000 2.092 276 R HA -0.093 4.257 4.340 0.018 0.000 0.231 276 R C 2.215 178.454 176.300 -0.102 0.000 1.119 276 R CA 0.893 56.932 56.100 -0.102 0.000 0.970 276 R CB -0.133 30.096 30.300 -0.119 0.000 0.864 276 R HN 0.124 nan 8.270 nan 0.000 0.440 277 I N 0.386 120.925 120.570 -0.052 0.000 2.163 277 I HA -0.288 3.892 4.170 0.018 0.000 0.243 277 I C 2.167 178.286 176.117 0.004 0.000 1.085 277 I CA 1.215 62.503 61.300 -0.020 0.000 1.347 277 I CB -0.128 37.884 38.000 0.019 0.000 1.044 277 I HN 0.060 nan 8.210 nan 0.000 0.408 278 V N -0.390 119.528 119.914 0.008 0.000 2.295 278 V HA -0.314 3.817 4.120 0.018 0.000 0.246 278 V C 2.543 178.642 176.094 0.007 0.000 1.049 278 V CA 2.202 64.513 62.300 0.017 0.000 1.024 278 V CB -0.701 31.132 31.823 0.016 0.000 0.648 278 V HN 0.430 nan 8.190 nan 0.000 0.447 279 S N -0.491 115.198 115.700 -0.018 0.000 2.374 279 S HA -0.171 4.309 4.470 0.018 0.000 0.227 279 S C 1.868 176.470 174.600 0.004 0.000 1.037 279 S CA 1.820 60.008 58.200 -0.020 0.000 1.024 279 S CB -0.307 62.846 63.200 -0.078 0.000 0.861 279 S HN 0.505 nan 8.310 nan 0.000 0.456 280 L N 0.540 121.744 121.223 -0.033 0.000 2.179 280 L HA 0.080 4.431 4.340 0.018 0.000 0.208 280 L C 2.819 179.758 176.870 0.114 0.000 1.096 280 L CA 0.863 55.717 54.840 0.024 0.000 0.779 280 L CB -0.610 41.401 42.059 -0.080 0.000 0.922 280 L HN 0.361 nan 8.230 nan 0.000 0.443 281 A N 0.384 123.246 122.820 0.070 0.000 1.933 281 A HA -0.215 4.116 4.320 0.018 0.000 0.218 281 A C 2.365 179.990 177.584 0.069 0.000 1.175 281 A CA 1.433 53.516 52.037 0.076 0.000 0.628 281 A CB -0.432 18.607 19.000 0.065 0.000 0.814 281 A HN 0.311 nan 8.150 nan 0.000 0.444 282 R N -2.325 118.216 120.500 0.069 0.000 2.081 282 R HA -0.159 4.192 4.340 0.018 0.000 0.235 282 R C 2.133 178.468 176.300 0.057 0.000 1.131 282 R CA 1.739 57.870 56.100 0.051 0.000 0.960 282 R CB -0.498 29.835 30.300 0.055 0.000 0.856 282 R HN 0.688 nan 8.270 nan 0.000 0.436 283 Y N 1.025 121.334 120.300 0.016 0.000 2.114 283 Y HA -0.242 4.319 4.550 0.017 0.000 0.284 283 Y C 2.152 178.071 175.900 0.032 0.000 1.143 283 Y CA 1.493 59.617 58.100 0.040 0.000 1.135 283 Y CB -0.226 38.285 38.460 0.084 0.000 0.980 283 Y HN -0.230 nan 8.280 nan 0.000 0.499 284 V N 1.961 121.944 119.914 0.115 0.000 2.343 284 V HA -0.345 3.786 4.120 0.018 0.000 0.247 284 V C 2.407 178.453 176.094 -0.080 0.000 1.051 284 V CA 2.412 64.728 62.300 0.025 0.000 1.036 284 V CB -0.930 30.943 31.823 0.084 0.000 0.654 284 V HN 0.505 nan 8.190 nan 0.000 0.451 285 R N 1.581 122.044 120.500 -0.061 0.000 2.148 285 R HA -0.038 4.313 4.340 0.018 0.000 0.227 285 R C 2.165 178.383 176.300 -0.136 0.000 1.103 285 R CA 1.528 57.574 56.100 -0.090 0.000 0.983 285 R CB -0.724 29.538 30.300 -0.064 0.000 0.874 285 R HN 0.387 nan 8.270 nan 0.000 0.451 286 A N 2.070 124.786 122.820 -0.175 0.000 1.933 286 A HA -0.017 4.313 4.320 0.018 0.000 0.218 286 A C 2.266 179.707 177.584 -0.239 0.000 1.175 286 A CA 1.037 52.954 52.037 -0.200 0.000 0.628 286 A CB -0.452 18.388 19.000 -0.266 0.000 0.814 286 A HN 0.316 nan 8.150 nan 0.000 0.444 287 L N 0.321 121.347 121.223 -0.329 0.000 2.265 287 L HA -0.152 4.199 4.340 0.018 0.000 0.215 287 L C 2.872 179.474 176.870 -0.447 0.000 1.117 287 L CA 1.589 56.199 54.840 -0.382 0.000 0.782 287 L CB -0.984 40.874 42.059 -0.334 0.000 0.914 287 L HN 0.678 nan 8.230 nan 0.000 0.441 288 T N -4.627 109.738 114.554 -0.316 0.000 2.881 288 T HA -0.262 4.098 4.350 0.018 0.000 0.270 288 T C 1.901 176.502 174.700 -0.164 0.000 1.068 288 T CA 1.095 63.048 62.100 -0.246 0.000 1.131 288 T CB -0.462 68.293 68.868 -0.189 0.000 0.871 288 T HN 0.349 nan 8.240 nan 0.000 0.479 289 H N 0.678 119.627 119.070 -0.202 0.000 2.389 289 H HA 0.047 4.613 4.556 0.017 0.000 0.299 289 H C 2.337 177.598 175.328 -0.112 0.000 1.081 289 H CA 1.512 57.477 56.048 -0.138 0.000 1.345 289 H CB -0.150 29.523 29.762 -0.149 0.000 1.393 289 H HN 0.307 nan 8.280 nan 0.000 0.520 290 V N 0.858 120.709 119.914 -0.106 0.000 2.295 290 V HA -0.247 3.883 4.120 0.018 0.000 0.246 290 V C 2.922 178.884 176.094 -0.220 0.000 1.049 290 V CA 1.621 63.825 62.300 -0.159 0.000 1.024 290 V CB -1.106 30.558 31.823 -0.264 0.000 0.648 290 V HN 0.481 nan 8.190 nan 0.000 0.447 291 A N -0.656 121.897 122.820 -0.446 0.000 1.933 291 A HA -0.173 4.157 4.320 0.018 0.000 0.218 291 A C 2.028 179.487 177.584 -0.209 0.000 1.175 291 A CA 1.763 53.586 52.037 -0.357 0.000 0.628 291 A CB -0.679 17.937 19.000 -0.639 0.000 0.814 291 A HN 0.462 nan 8.150 nan 0.000 0.444 292 F N 0.212 120.009 119.950 -0.254 0.000 2.186 292 F HA -0.062 4.475 4.527 0.018 0.000 0.299 292 F C 2.415 178.133 175.800 -0.136 0.000 1.090 292 F CA 1.564 59.444 58.000 -0.200 0.000 1.307 292 F CB -0.337 38.484 39.000 -0.298 0.000 1.019 292 F HN 0.295 nan 8.300 nan 0.000 0.489 293 E N -0.198 120.024 120.200 0.037 0.000 2.268 293 E HA -0.176 4.185 4.350 0.018 0.000 0.195 293 E C 1.413 178.012 176.600 -0.002 0.000 0.995 293 E CA 0.718 57.138 56.400 0.032 0.000 0.836 293 E CB -0.254 29.481 29.700 0.058 0.000 0.763 293 E HN 0.338 nan 8.360 nan 0.000 0.491 294 N N 0.261 118.946 118.700 -0.026 0.000 2.550 294 N HA -0.067 4.684 4.740 0.018 0.000 0.186 294 N C 1.565 177.057 175.510 -0.031 0.000 1.110 294 N CA 0.248 53.282 53.050 -0.026 0.000 0.912 294 N CB 0.206 38.690 38.487 -0.005 0.000 0.968 294 N HN 0.003 nan 8.380 nan 0.000 0.448 295 V N 0.841 120.725 119.914 -0.050 0.000 2.358 295 V HA -0.056 4.074 4.120 0.018 0.000 0.246 295 V C 1.383 177.467 176.094 -0.016 0.000 1.047 295 V CA 1.345 63.612 62.300 -0.054 0.000 1.035 295 V CB -0.645 31.116 31.823 -0.104 0.000 0.658 295 V HN 0.260 nan 8.190 nan 0.000 0.452 296 A N 0.849 123.672 122.820 0.004 0.000 3.029 296 A HA 0.368 4.698 4.320 0.018 0.000 0.251 296 A C 0.376 177.999 177.584 0.066 0.000 1.749 296 A CA -0.055 52.005 52.037 0.038 0.000 1.386 296 A CB -1.083 17.949 19.000 0.052 0.000 1.043 296 A HN 0.493 nan 8.150 nan 0.000 0.638 297 L N 0.138 121.385 121.223 0.040 0.000 2.452 297 L HA 0.120 4.471 4.340 0.018 0.000 0.267 297 L C 0.066 177.032 176.870 0.160 0.000 1.188 297 L CA -0.645 54.217 54.840 0.036 0.000 0.821 297 L CB 0.337 42.404 42.059 0.014 0.000 1.102 297 L HN 0.526 nan 8.230 nan 0.000 0.470 298 W N 3.230 124.478 121.300 -0.086 0.000 2.304 298 W HA 0.228 4.899 4.660 0.018 0.000 0.313 298 W C 1.033 177.483 176.519 -0.114 0.000 1.323 298 W CA -0.419 56.801 57.345 -0.208 0.000 1.223 298 W CB -0.656 28.718 29.460 -0.144 0.000 1.237 298 W HN 0.594 nan 8.180 nan 0.000 0.535 299 H N 1.360 120.545 119.070 0.192 0.000 1.452 299 H HA -0.304 4.262 4.556 0.018 0.000 0.090 299 H C 0.903 176.287 175.328 0.093 0.000 0.968 299 H CA 1.852 57.964 56.048 0.108 0.000 1.901 299 H CB -1.038 28.779 29.762 0.093 0.000 2.257 299 H HN 0.306 nan 8.280 nan 0.000 0.961 300 E N 2.879 123.220 120.200 0.234 0.000 2.494 300 E HA 0.146 4.506 4.350 0.018 0.000 0.193 300 E C 0.402 177.067 176.600 0.109 0.000 1.074 300 E CA 0.919 57.396 56.400 0.129 0.000 0.867 300 E CB 0.103 29.857 29.700 0.089 0.000 0.924 300 E HN 0.473 nan 8.360 nan 0.000 0.502 301 R N -1.527 119.055 120.500 0.137 0.000 4.300 301 R HA 0.090 4.441 4.340 0.018 0.000 0.242 301 R C -2.132 174.222 176.300 0.090 0.000 0.920 301 R CA -0.313 55.842 56.100 0.092 0.000 0.891 301 R CB -0.936 29.395 30.300 0.052 0.000 1.382 301 R HN -0.007 nan 8.270 nan 0.000 0.539 302 D N 0.375 120.775 120.400 0.000 0.000 2.559 302 D HA 0.444 5.094 4.640 0.018 0.000 0.250 302 D C -0.424 175.810 176.300 -0.110 0.000 1.135 302 D CA -1.019 52.924 54.000 -0.095 0.000 0.955 302 D CB 1.257 41.862 40.800 -0.324 0.000 1.442 302 D HN 0.500 nan 8.370 nan 0.000 0.471 303 L N 0.632 121.780 121.223 -0.124 0.000 2.653 303 L HA 0.209 4.559 4.340 0.018 0.000 0.232 303 L C 1.554 178.362 176.870 -0.102 0.000 1.169 303 L CA 0.656 55.443 54.840 -0.089 0.000 0.951 303 L CB -0.710 41.305 42.059 -0.075 0.000 1.181 303 L HN 0.744 nan 8.230 nan 0.000 0.460 304 T N -3.512 110.952 114.554 -0.150 0.000 3.098 304 T HA -0.104 4.256 4.350 0.018 0.000 0.266 304 T C 1.618 176.271 174.700 -0.077 0.000 1.145 304 T CA 0.981 63.001 62.100 -0.132 0.000 1.092 304 T CB -0.620 68.132 68.868 -0.193 0.000 0.908 304 T HN 0.587 nan 8.240 nan 0.000 0.526 305 N N 1.010 119.669 118.700 -0.068 0.000 2.376 305 N HA -0.023 4.728 4.740 0.018 0.000 0.177 305 N C 1.962 177.449 175.510 -0.037 0.000 1.024 305 N CA 1.009 54.029 53.050 -0.051 0.000 0.893 305 N CB -0.466 37.978 38.487 -0.071 0.000 0.980 305 N HN 0.413 nan 8.380 nan 0.000 0.439 306 S N 1.034 116.720 115.700 -0.024 0.000 2.343 306 S HA 0.015 4.495 4.470 0.018 0.000 0.219 306 S C 2.114 176.733 174.600 0.031 0.000 1.033 306 S CA 1.454 59.660 58.200 0.011 0.000 1.014 306 S CB -0.598 62.606 63.200 0.006 0.000 0.915 306 S HN 0.531 nan 8.310 nan 0.000 0.435 307 A N 2.412 125.246 122.820 0.022 0.000 1.902 307 A HA -0.165 4.166 4.320 0.018 0.000 0.217 307 A C 1.754 179.372 177.584 0.056 0.000 1.181 307 A CA 2.176 54.236 52.037 0.039 0.000 0.623 307 A CB -1.160 17.855 19.000 0.026 0.000 0.818 307 A HN 0.846 nan 8.150 nan 0.000 0.443 308 N N -0.264 118.473 118.700 0.062 0.000 2.409 308 N HA -0.074 4.676 4.740 0.018 0.000 0.179 308 N C 1.213 176.813 175.510 0.150 0.000 1.032 308 N CA 1.464 54.585 53.050 0.118 0.000 0.898 308 N CB -0.437 38.124 38.487 0.123 0.000 0.971 308 N HN 0.648 nan 8.380 nan 0.000 0.441 309 E N 0.123 120.326 120.200 0.004 0.000 2.158 309 E HA 0.052 4.413 4.350 0.018 0.000 0.191 309 E C 1.802 178.219 176.600 -0.305 0.000 0.982 309 E CA 0.209 56.393 56.400 -0.361 0.000 0.823 309 E CB -0.003 29.379 29.700 -0.530 0.000 0.766 309 E HN 0.354 nan 8.360 nan 0.000 0.468 310 R N 0.398 120.910 120.500 0.021 0.000 2.105 310 R HA -0.148 4.203 4.340 0.018 0.000 0.239 310 R C 2.233 178.570 176.300 0.062 0.000 1.135 310 R CA 1.213 57.404 56.100 0.151 0.000 0.967 310 R CB -0.130 30.248 30.300 0.131 0.000 0.861 310 R HN 0.070 nan 8.270 nan 0.000 0.442 311 V N 0.405 120.343 119.914 0.040 0.000 2.283 311 V HA -0.197 3.933 4.120 0.018 0.000 0.239 311 V C 2.176 178.295 176.094 0.042 0.000 1.035 311 V CA 1.632 63.975 62.300 0.072 0.000 1.018 311 V CB -0.851 31.055 31.823 0.138 0.000 0.658 311 V HN 0.587 nan 8.190 nan 0.000 0.459 312 W N 0.768 122.014 121.300 -0.090 0.000 2.402 312 W HA -0.063 4.608 4.660 0.017 0.000 0.286 312 W C 1.907 178.288 176.519 -0.230 0.000 1.221 312 W CA 0.992 58.256 57.345 -0.134 0.000 1.257 312 W CB -0.808 28.574 29.460 -0.130 0.000 1.120 312 W HN 0.222 nan 8.180 nan 0.000 0.551 313 I N 2.148 122.134 120.570 -0.973 0.000 2.142 313 I HA -0.228 3.953 4.170 0.018 0.000 0.240 313 I C -0.282 175.391 176.117 -0.739 0.000 1.078 313 I CA 1.611 62.210 61.300 -1.168 0.000 1.343 313 I CB -2.085 34.944 38.000 -1.618 0.000 1.046 313 I HN -0.162 nan 8.210 nan 0.000 0.405 314 P HA -0.150 nan 4.420 nan 0.000 0.216 314 P C 1.270 178.235 177.300 -0.557 0.000 1.153 314 P CA 1.515 64.104 63.100 -0.852 0.000 0.848 314 P CB -0.074 31.313 31.700 -0.522 0.000 0.787 315 E N -0.220 119.704 120.200 -0.460 0.000 2.072 315 E HA -0.095 4.266 4.350 0.018 0.000 0.191 315 E C 2.164 178.406 176.600 -0.597 0.000 0.985 315 E CA 1.100 57.017 56.400 -0.804 0.000 0.801 315 E CB -0.559 28.829 29.700 -0.520 0.000 0.750 315 E HN 0.137 nan 8.360 nan 0.000 0.452 316 A N 1.349 124.070 122.820 -0.165 0.000 1.902 316 A HA -0.163 4.168 4.320 0.018 0.000 0.217 316 A C 2.205 179.761 177.584 -0.046 0.000 1.181 316 A CA 1.112 53.157 52.037 0.013 0.000 0.623 316 A CB -0.639 18.514 19.000 0.255 0.000 0.818 316 A HN 0.123 nan 8.150 nan 0.000 0.443 317 L N -0.943 120.204 121.223 -0.128 0.000 2.093 317 L HA -0.122 4.228 4.340 0.018 0.000 0.208 317 L C 2.499 179.341 176.870 -0.046 0.000 1.085 317 L CA 0.845 55.644 54.840 -0.068 0.000 0.755 317 L CB -0.369 41.635 42.059 -0.091 0.000 0.904 317 L HN 0.355 nan 8.230 nan 0.000 0.435 318 L N -0.848 120.293 121.223 -0.137 0.000 2.109 318 L HA -0.114 4.236 4.340 0.018 0.000 0.207 318 L C 2.792 179.710 176.870 0.080 0.000 1.086 318 L CA 0.907 55.737 54.840 -0.016 0.000 0.760 318 L CB -0.554 41.494 42.059 -0.018 0.000 0.910 318 L HN 0.207 nan 8.230 nan 0.000 0.437 319 A N -0.175 122.634 122.820 -0.017 0.000 1.873 319 A HA -0.190 4.140 4.320 0.018 0.000 0.215 319 A C 2.279 179.919 177.584 0.093 0.000 1.186 319 A CA 1.329 53.469 52.037 0.173 0.000 0.616 319 A CB -0.674 18.453 19.000 0.213 0.000 0.823 319 A HN 0.350 nan 8.150 nan 0.000 0.442 320 L N -0.403 120.856 121.223 0.059 0.000 2.046 320 L HA -0.198 4.153 4.340 0.018 0.000 0.208 320 L C 2.341 179.224 176.870 0.021 0.000 1.077 320 L CA 2.435 57.305 54.840 0.050 0.000 0.747 320 L CB -0.488 41.607 42.059 0.060 0.000 0.896 320 L HN 0.509 nan 8.230 nan 0.000 0.432 321 D N -0.161 120.260 120.400 0.035 0.000 2.123 321 D HA -0.300 4.351 4.640 0.018 0.000 0.196 321 D C 1.983 178.291 176.300 0.013 0.000 0.992 321 D CA 1.566 55.582 54.000 0.026 0.000 0.833 321 D CB 0.144 40.981 40.800 0.062 0.000 0.954 321 D HN 0.307 nan 8.370 nan 0.000 0.455 322 E N 0.121 120.350 120.200 0.047 0.000 2.077 322 E HA -0.138 4.223 4.350 0.018 0.000 0.193 322 E C 2.217 178.796 176.600 -0.036 0.000 0.989 322 E CA 1.155 57.575 56.400 0.033 0.000 0.800 322 E CB -0.455 29.286 29.700 0.067 0.000 0.746 322 E HN 0.473 nan 8.360 nan 0.000 0.452 323 I N 0.183 120.723 120.570 -0.050 0.000 2.127 323 I HA -0.304 3.876 4.170 0.018 0.000 0.241 323 I C 2.431 178.409 176.117 -0.232 0.000 1.075 323 I CA 1.197 62.436 61.300 -0.102 0.000 1.334 323 I CB -0.384 37.591 38.000 -0.043 0.000 1.040 323 I HN 0.186 nan 8.210 nan 0.000 0.405 324 L N -0.009 121.054 121.223 -0.266 0.000 2.046 324 L HA -0.193 4.157 4.340 0.018 0.000 0.208 324 L C 2.669 179.394 176.870 -0.242 0.000 1.077 324 L CA 1.546 56.153 54.840 -0.389 0.000 0.747 324 L CB -0.829 41.093 42.059 -0.228 0.000 0.896 324 L HN 0.291 nan 8.230 nan 0.000 0.432 325 T N -1.146 113.329 114.554 -0.131 0.000 2.708 325 T HA -0.162 4.198 4.350 0.018 0.000 0.266 325 T C 2.154 176.807 174.700 -0.079 0.000 1.037 325 T CA 1.671 63.725 62.100 -0.077 0.000 1.146 325 T CB -0.104 68.747 68.868 -0.029 0.000 0.865 325 T HN 0.242 nan 8.240 nan 0.000 0.435 326 S N 1.210 116.860 115.700 -0.084 0.000 2.368 326 S HA -0.022 4.459 4.470 0.018 0.000 0.225 326 S C 2.577 177.128 174.600 -0.083 0.000 1.030 326 S CA 0.963 59.123 58.200 -0.066 0.000 0.999 326 S CB -0.562 62.602 63.200 -0.060 0.000 0.844 326 S HN 0.582 nan 8.310 nan 0.000 0.459 327 A N 1.522 124.248 122.820 -0.156 0.000 1.877 327 A HA -0.031 4.300 4.320 0.018 0.000 0.216 327 A C 2.120 179.642 177.584 -0.103 0.000 1.186 327 A CA 1.169 53.111 52.037 -0.158 0.000 0.620 327 A CB -0.840 17.910 19.000 -0.417 0.000 0.822 327 A HN 0.451 nan 8.150 nan 0.000 0.443 328 L N -0.862 120.288 121.223 -0.122 0.000 2.012 328 L HA -0.227 4.123 4.340 0.018 0.000 0.210 328 L C 2.850 179.698 176.870 -0.036 0.000 1.073 328 L CA 2.239 57.039 54.840 -0.067 0.000 0.748 328 L CB -0.397 41.625 42.059 -0.061 0.000 0.891 328 L HN 0.575 nan 8.230 nan 0.000 0.431 329 R N -0.729 119.751 120.500 -0.033 0.000 2.073 329 R HA -0.157 4.193 4.340 0.018 0.000 0.234 329 R C 2.099 178.398 176.300 -0.003 0.000 1.134 329 R CA 1.809 57.901 56.100 -0.013 0.000 0.952 329 R CB -0.316 29.977 30.300 -0.010 0.000 0.850 329 R HN 0.204 nan 8.270 nan 0.000 0.433 330 V N 1.267 121.178 119.914 -0.005 0.000 2.295 330 V HA -0.259 3.871 4.120 0.018 0.000 0.246 330 V C 2.393 178.496 176.094 0.016 0.000 1.049 330 V CA 1.886 64.193 62.300 0.011 0.000 1.024 330 V CB -0.426 31.405 31.823 0.013 0.000 0.648 330 V HN 0.347 nan 8.190 nan 0.000 0.447 331 L N -0.603 120.620 121.223 -0.001 0.000 2.017 331 L HA -0.206 4.145 4.340 0.018 0.000 0.208 331 L C 2.581 179.443 176.870 -0.013 0.000 1.073 331 L CA 1.757 56.585 54.840 -0.020 0.000 0.745 331 L CB -0.578 41.450 42.059 -0.051 0.000 0.894 331 L HN 0.259 nan 8.230 nan 0.000 0.432 332 K N -0.243 120.154 120.400 -0.005 0.000 2.209 332 K HA -0.100 4.231 4.320 0.018 0.000 0.204 332 K C 1.309 177.928 176.600 0.032 0.000 1.048 332 K CA 0.973 57.265 56.287 0.009 0.000 0.940 332 K CB -0.046 32.459 32.500 0.007 0.000 0.729 332 K HN 0.355 nan 8.250 nan 0.000 0.451 333 N N 0.727 119.450 118.700 0.038 0.000 2.205 333 N HA 0.010 4.761 4.740 0.018 0.000 0.201 333 N C -0.078 175.484 175.510 0.087 0.000 1.128 333 N CA 0.123 53.208 53.050 0.058 0.000 0.867 333 N CB 0.629 39.143 38.487 0.044 0.000 0.996 333 N HN -0.041 nan 8.380 nan 0.000 0.503 334 V N 0.141 120.105 119.914 0.083 0.000 2.872 334 V HA 0.046 4.177 4.120 0.018 0.000 0.307 334 V C -0.030 176.164 176.094 0.166 0.000 1.072 334 V CA -0.508 61.857 62.300 0.108 0.000 1.148 334 V CB -0.069 31.807 31.823 0.088 0.000 0.954 334 V HN 0.094 nan 8.190 nan 0.000 0.490 335 Y N 4.845 125.171 120.300 0.043 0.000 2.335 335 Y HA 0.620 5.179 4.550 0.015 0.000 0.339 335 Y C -0.212 175.709 175.900 0.035 0.000 0.987 335 Y CA -1.785 56.341 58.100 0.044 0.000 1.140 335 Y CB 1.100 39.582 38.460 0.037 0.000 1.173 335 Y HN 0.571 nan 8.280 nan 0.000 0.486 336 I N 6.577 126.798 120.570 -0.581 0.000 2.306 336 I HA 0.117 4.297 4.170 0.018 0.000 0.288 336 I C -0.163 175.485 176.117 -0.781 0.000 1.036 336 I CA -0.501 60.495 61.300 -0.507 0.000 1.221 336 I CB 0.798 38.563 38.000 -0.392 0.000 1.385 336 I HN 0.613 nan 8.210 nan 0.000 0.472 337 D N 6.590 126.646 120.400 -0.574 0.000 2.479 337 D HA 0.122 4.773 4.640 0.018 0.000 0.218 337 D C 1.122 177.326 176.300 -0.160 0.000 1.131 337 D CA -0.091 53.683 54.000 -0.376 0.000 0.916 337 D CB 0.761 41.514 40.800 -0.079 0.000 1.022 337 D HN 0.469 nan 8.370 nan 0.000 0.515 338 E N 1.843 121.968 120.200 -0.124 0.000 2.153 338 E HA -0.222 4.139 4.350 0.018 0.000 0.194 338 E C 1.798 178.398 176.600 -0.001 0.000 0.988 338 E CA 1.367 57.744 56.400 -0.039 0.000 0.811 338 E CB 0.301 30.011 29.700 0.017 0.000 0.746 338 E HN 0.689 nan 8.360 nan 0.000 0.466 339 E N 1.869 122.081 120.200 0.020 0.000 2.072 339 E HA -0.158 4.203 4.350 0.018 0.000 0.191 339 E C 1.878 178.496 176.600 0.030 0.000 0.985 339 E CA 1.029 57.451 56.400 0.036 0.000 0.801 339 E CB -0.541 29.192 29.700 0.056 0.000 0.750 339 E HN 0.178 nan 8.360 nan 0.000 0.452 340 R N -0.557 119.960 120.500 0.030 0.000 2.090 340 R HA 0.139 4.490 4.340 0.018 0.000 0.228 340 R C 2.585 178.892 176.300 0.011 0.000 1.110 340 R CA 1.152 57.271 56.100 0.033 0.000 0.973 340 R CB -0.418 29.913 30.300 0.051 0.000 0.869 340 R HN 0.416 nan 8.270 nan 0.000 0.440 341 I N 0.556 121.119 120.570 -0.012 0.000 2.163 341 I HA -0.305 3.876 4.170 0.018 0.000 0.243 341 I C 2.104 178.206 176.117 -0.026 0.000 1.085 341 I CA 1.596 62.881 61.300 -0.026 0.000 1.347 341 I CB -0.402 37.569 38.000 -0.047 0.000 1.044 341 I HN 0.181 nan 8.210 nan 0.000 0.408 342 T N 0.020 114.569 114.554 -0.008 0.000 2.708 342 T HA -0.230 4.130 4.350 0.018 0.000 0.266 342 T C 1.770 176.461 174.700 -0.014 0.000 1.037 342 T CA 1.781 63.881 62.100 -0.000 0.000 1.146 342 T CB -0.293 68.588 68.868 0.022 0.000 0.865 342 T HN 0.559 nan 8.240 nan 0.000 0.435 343 E N 1.400 121.600 120.200 -0.001 0.000 2.046 343 E HA -0.175 4.185 4.350 0.018 0.000 0.190 343 E C 1.880 178.462 176.600 -0.030 0.000 0.982 343 E CA 1.166 57.566 56.400 -0.000 0.000 0.800 343 E CB -0.247 29.470 29.700 0.027 0.000 0.756 343 E HN 0.329 nan 8.360 nan 0.000 0.449 344 N N 1.250 119.938 118.700 -0.021 0.000 2.149 344 N HA -0.184 4.567 4.740 0.018 0.000 0.188 344 N C 1.988 177.280 175.510 -0.364 0.000 1.019 344 N CA 1.132 54.102 53.050 -0.134 0.000 0.857 344 N CB -0.522 37.947 38.487 -0.030 0.000 0.997 344 N HN 0.250 nan 8.380 nan 0.000 0.426 345 L N 1.561 122.632 121.223 -0.253 0.000 2.017 345 L HA -0.111 4.239 4.340 0.018 0.000 0.208 345 L C 2.111 178.834 176.870 -0.245 0.000 1.073 345 L CA 1.693 56.363 54.840 -0.284 0.000 0.745 345 L CB -0.681 41.292 42.059 -0.142 0.000 0.894 345 L HN 0.006 nan 8.230 nan 0.000 0.432 346 Q N -0.028 119.692 119.800 -0.134 0.000 2.096 346 Q HA -0.224 4.127 4.340 0.018 0.000 0.204 346 Q C 2.301 178.246 176.000 -0.091 0.000 0.982 346 Q CA 1.346 57.105 55.803 -0.074 0.000 0.850 346 Q CB -0.496 28.233 28.738 -0.015 0.000 0.901 346 Q HN 0.426 nan 8.270 nan 0.000 0.422 347 K N 0.540 120.862 120.400 -0.130 0.000 2.057 347 K HA -0.015 4.315 4.320 0.018 0.000 0.206 347 K C 1.835 178.345 176.600 -0.150 0.000 1.050 347 K CA 1.195 57.439 56.287 -0.071 0.000 0.935 347 K CB -0.162 32.313 32.500 -0.041 0.000 0.715 347 K HN 0.154 nan 8.250 nan 0.000 0.439 348 A N 1.072 123.517 122.820 -0.625 0.000 1.968 348 A HA -0.048 4.282 4.320 0.018 0.000 0.217 348 A C 2.311 179.861 177.584 -0.056 0.000 1.169 348 A CA 0.694 52.379 52.037 -0.586 0.000 0.638 348 A CB -0.427 17.891 19.000 -1.138 0.000 0.812 348 A HN 0.266 nan 8.150 nan 0.000 0.446 349 L N 0.088 121.225 121.223 -0.143 0.000 2.010 349 L HA -0.210 4.141 4.340 0.018 0.000 0.219 349 L C -0.311 176.511 176.870 -0.079 0.000 1.077 349 L CA 2.299 57.059 54.840 -0.133 0.000 0.773 349 L CB -1.296 40.666 42.059 -0.162 0.000 0.892 349 L HN 0.312 nan 8.230 nan 0.000 0.436 350 P HA -0.190 nan 4.420 nan 0.000 0.222 350 P C 0.931 178.144 177.300 -0.144 0.000 1.147 350 P CA 1.666 64.667 63.100 -0.166 0.000 0.790 350 P CB -0.087 31.430 31.700 -0.305 0.000 0.780 351 Y N -0.033 120.292 120.300 0.041 0.000 2.503 351 Y HA 0.159 4.718 4.550 0.015 0.000 0.278 351 Y C 2.256 178.200 175.900 0.072 0.000 1.111 351 Y CA 0.175 58.326 58.100 0.084 0.000 1.270 351 Y CB -0.635 37.919 38.460 0.157 0.000 1.063 351 Y HN -0.082 nan 8.280 nan 0.000 0.548 352 I N -2.575 118.100 120.570 0.176 0.000 3.904 352 I HA 0.190 4.371 4.170 0.018 0.000 0.333 352 I C 0.291 176.447 176.117 0.065 0.000 1.361 352 I CA 0.458 61.823 61.300 0.108 0.000 1.116 352 I CB -0.143 37.890 38.000 0.055 0.000 1.028 352 I HN 0.055 nan 8.210 nan 0.000 0.398 353 L N 0.400 121.653 121.223 0.050 0.000 2.769 353 L HA 0.225 4.575 4.340 0.018 0.000 0.240 353 L C 1.872 178.729 176.870 -0.021 0.000 1.163 353 L CA -0.062 54.816 54.840 0.064 0.000 0.962 353 L CB -0.179 41.810 42.059 -0.116 0.000 1.258 353 L HN 0.142 nan 8.230 nan 0.000 0.513 354 T N 0.167 114.747 114.554 0.044 0.000 2.620 354 T HA -0.302 4.059 4.350 0.018 0.000 0.267 354 T C 1.768 176.449 174.700 -0.033 0.000 1.044 354 T CA 2.024 64.162 62.100 0.064 0.000 1.161 354 T CB -0.048 68.853 68.868 0.055 0.000 0.862 354 T HN 0.418 nan 8.240 nan 0.000 0.438 355 E N -0.367 119.750 120.200 -0.139 0.000 2.097 355 E HA -0.161 4.199 4.350 0.018 0.000 0.196 355 E C 1.957 178.340 176.600 -0.362 0.000 1.000 355 E CA 1.377 57.604 56.400 -0.289 0.000 0.804 355 E CB -0.214 29.179 29.700 -0.513 0.000 0.740 355 E HN 0.602 nan 8.360 nan 0.000 0.454 356 F N -0.006 119.837 119.950 -0.178 0.000 2.134 356 F HA -0.185 4.353 4.527 0.018 0.000 0.299 356 F C 2.549 178.262 175.800 -0.145 0.000 1.097 356 F CA 1.218 59.104 58.000 -0.190 0.000 1.264 356 F CB -0.541 38.302 39.000 -0.261 0.000 1.001 356 F HN 0.128 nan 8.300 nan 0.000 0.479 357 H N -0.314 118.838 119.070 0.136 0.000 2.353 357 H HA -0.172 4.394 4.556 0.017 0.000 0.300 357 H C 2.286 177.631 175.328 0.027 0.000 1.090 357 H CA 1.680 57.766 56.048 0.063 0.000 1.327 357 H CB -0.928 28.858 29.762 0.039 0.000 1.383 357 H HN 0.312 nan 8.280 nan 0.000 0.508 358 M N 0.935 120.599 119.600 0.108 0.000 2.080 358 M HA -0.213 4.277 4.480 0.018 0.000 0.260 358 M C 1.562 177.873 176.300 0.017 0.000 1.068 358 M CA 1.890 57.214 55.300 0.040 0.000 1.109 358 M CB -0.131 32.467 32.600 -0.004 0.000 1.342 358 M HN 0.240 nan 8.290 nan 0.000 0.405 359 N N -0.538 118.155 118.700 -0.012 0.000 2.188 359 N HA -0.172 4.579 4.740 0.018 0.000 0.184 359 N C 1.891 177.417 175.510 0.026 0.000 1.018 359 N CA 0.950 53.993 53.050 -0.011 0.000 0.858 359 N CB -0.274 38.186 38.487 -0.046 0.000 0.989 359 N HN 0.372 nan 8.380 nan 0.000 0.426 360 R N 1.294 121.829 120.500 0.059 0.000 2.083 360 R HA -0.110 4.241 4.340 0.018 0.000 0.237 360 R C 2.100 178.426 176.300 0.043 0.000 1.137 360 R CA 1.426 57.563 56.100 0.061 0.000 0.951 360 R CB -0.152 30.201 30.300 0.089 0.000 0.851 360 R HN 0.251 nan 8.270 nan 0.000 0.434 361 M N -0.013 119.614 119.600 0.044 0.000 2.149 361 M HA -0.186 4.304 4.480 0.018 0.000 0.261 361 M C 2.239 178.550 176.300 0.019 0.000 1.064 361 M CA 1.577 56.895 55.300 0.030 0.000 1.102 361 M CB -0.205 32.413 32.600 0.030 0.000 1.369 361 M HN 0.205 nan 8.290 nan 0.000 0.408 362 I N -0.083 120.497 120.570 0.016 0.000 2.202 362 I HA -0.267 3.914 4.170 0.018 0.000 0.242 362 I C 2.324 178.446 176.117 0.009 0.000 1.091 362 I CA 1.223 62.528 61.300 0.008 0.000 1.368 362 I CB -0.367 37.634 38.000 0.002 0.000 1.058 362 I HN 0.218 nan 8.210 nan 0.000 0.410 363 K N 0.779 121.186 120.400 0.013 0.000 2.280 363 K HA -0.145 4.185 4.320 0.018 0.000 0.202 363 K C 1.213 177.821 176.600 0.012 0.000 1.047 363 K CA 1.033 57.328 56.287 0.013 0.000 0.942 363 K CB -0.145 32.365 32.500 0.017 0.000 0.739 363 K HN 0.439 nan 8.250 nan 0.000 0.457 364 E N -0.235 119.974 120.200 0.014 0.000 2.403 364 E HA 0.029 4.390 4.350 0.018 0.000 0.187 364 E C 0.672 177.277 176.600 0.008 0.000 1.073 364 E CA 0.108 56.515 56.400 0.012 0.000 0.888 364 E CB 0.305 30.013 29.700 0.014 0.000 1.035 364 E HN 0.462 nan 8.360 nan 0.000 0.471 365 G N 1.030 109.835 108.800 0.007 0.000 2.199 365 G HA2 -0.345 3.625 3.960 0.018 0.000 0.254 365 G HA3 -0.345 3.625 3.960 0.018 0.000 0.254 365 G C 0.514 175.416 174.900 0.005 0.000 0.982 365 G CA -0.005 45.099 45.100 0.005 0.000 0.632 365 G HN 0.499 nan 8.290 nan 0.000 0.529 366 A N 0.483 123.306 122.820 0.006 0.000 2.466 366 A HA 0.668 4.999 4.320 0.018 0.000 0.238 366 A C 1.202 178.788 177.584 0.003 0.000 1.074 366 A CA 1.066 53.106 52.037 0.005 0.000 0.774 366 A CB 0.224 19.228 19.000 0.007 0.000 1.015 366 A HN 2.006 nan 8.150 nan 0.000 0.498 367 S N 1.125 116.827 115.700 0.002 0.000 2.634 367 S HA 0.251 4.732 4.470 0.018 0.000 0.261 367 S C 1.227 175.827 174.600 0.000 0.000 1.271 367 S CA 0.076 58.276 58.200 0.001 0.000 0.985 367 S CB 0.683 63.883 63.200 0.000 0.000 0.968 367 S HN 0.790 nan 8.310 nan 0.000 0.568 368 R N 0.256 120.755 120.500 -0.002 0.000 2.073 368 R HA -0.096 4.254 4.340 0.018 0.000 0.234 368 R C 2.479 178.778 176.300 -0.002 0.000 1.134 368 R CA 1.448 57.545 56.100 -0.004 0.000 0.952 368 R CB -1.133 29.163 30.300 -0.006 0.000 0.850 368 R HN 0.848 nan 8.270 nan 0.000 0.433 369 A N 0.998 123.817 122.820 -0.002 0.000 1.908 369 A HA -0.213 4.117 4.320 0.018 0.000 0.218 369 A C 1.912 179.496 177.584 0.001 0.000 1.181 369 A CA 1.699 53.736 52.037 -0.001 0.000 0.627 369 A CB -0.464 18.535 19.000 -0.001 0.000 0.818 369 A HN 0.494 nan 8.150 nan 0.000 0.445 370 E N -0.332 119.869 120.200 0.001 0.000 2.023 370 E HA -0.152 4.209 4.350 0.018 0.000 0.196 370 E C 2.409 179.012 176.600 0.004 0.000 1.003 370 E CA 1.123 57.525 56.400 0.002 0.000 0.809 370 E CB -0.362 29.340 29.700 0.002 0.000 0.755 370 E HN 0.597 nan 8.360 nan 0.000 0.449 371 A N 0.660 123.483 122.820 0.006 0.000 1.917 371 A HA -0.277 4.054 4.320 0.018 0.000 0.219 371 A C 2.598 180.190 177.584 0.013 0.000 1.182 371 A CA 2.348 54.392 52.037 0.011 0.000 0.633 371 A CB -1.707 17.299 19.000 0.010 0.000 0.819 371 A HN 0.537 nan 8.150 nan 0.000 0.448 372 Y N -1.483 118.820 120.300 0.006 0.000 2.165 372 Y HA -0.076 4.485 4.550 0.018 0.000 0.286 372 Y C 2.920 178.826 175.900 0.010 0.000 1.155 372 Y CA 3.088 61.192 58.100 0.006 0.000 1.164 372 Y CB -1.474 36.986 38.460 0.001 0.000 0.978 372 Y HN 0.670 nan 8.280 nan 0.000 0.513 373 K N 0.662 121.067 120.400 0.007 0.000 2.009 373 K HA -0.206 4.125 4.320 0.018 0.000 0.210 373 K C 2.031 178.636 176.600 0.009 0.000 1.049 373 K CA 1.782 58.073 56.287 0.007 0.000 0.929 373 K CB -0.935 31.567 32.500 0.003 0.000 0.714 373 K HN 0.740 nan 8.250 nan 0.000 0.440 374 K N -0.384 120.021 120.400 0.008 0.000 2.103 374 K HA 0.116 4.446 4.320 0.018 0.000 0.204 374 K C 2.624 179.231 176.600 0.012 0.000 1.052 374 K CA 0.866 57.157 56.287 0.005 0.000 0.945 374 K CB -0.120 32.381 32.500 0.002 0.000 0.722 374 K HN 0.381 nan 8.250 nan 0.000 0.443 375 A N 2.107 124.946 122.820 0.031 0.000 1.930 375 A HA -0.181 4.149 4.320 0.018 0.000 0.217 375 A C 2.346 179.973 177.584 0.072 0.000 1.175 375 A CA 2.216 54.294 52.037 0.067 0.000 0.627 375 A CB -0.692 18.363 19.000 0.091 0.000 0.815 375 A HN 0.331 nan 8.150 nan 0.000 0.443 376 K N -0.950 119.479 120.400 0.049 0.000 2.209 376 K HA -0.010 4.320 4.320 0.018 0.000 0.204 376 K C 1.827 178.453 176.600 0.044 0.000 1.048 376 K CA 2.150 58.467 56.287 0.050 0.000 0.940 376 K CB -1.442 31.078 32.500 0.034 0.000 0.729 376 K HN 0.834 nan 8.250 nan 0.000 0.451 377 E N -0.015 120.199 120.200 0.024 0.000 2.478 377 E HA 0.321 4.682 4.350 0.018 0.000 0.194 377 E C 0.686 177.278 176.600 -0.013 0.000 1.045 377 E CA 0.442 56.847 56.400 0.009 0.000 0.868 377 E CB -0.196 29.504 29.700 -0.000 0.000 0.885 377 E HN 0.393 nan 8.360 nan 0.000 0.505 378 V N 1.323 121.226 119.914 -0.018 0.000 2.488 378 V HA 0.542 4.673 4.120 0.018 0.000 0.277 378 V C 0.620 176.672 176.094 -0.070 0.000 1.046 378 V CA 0.160 62.410 62.300 -0.082 0.000 0.986 378 V CB 0.681 32.389 31.823 -0.190 0.000 0.989 378 V HN 0.447 nan 8.190 nan 0.000 0.475 379 K N 2.979 123.309 120.400 -0.116 0.000 2.432 379 K HA 0.813 5.143 4.320 0.018 0.000 0.226 379 K C -0.240 176.281 176.600 -0.133 0.000 1.057 379 K CA 0.177 56.377 56.287 -0.144 0.000 1.034 379 K CB 1.311 33.691 32.500 -0.201 0.000 1.561 379 K HN 1.261 nan 8.250 nan 0.000 0.492 380 A N 1.728 124.497 122.820 -0.083 0.000 2.459 380 A HA 0.695 5.026 4.320 0.018 0.000 0.296 380 A C -1.192 176.418 177.584 0.042 0.000 1.039 380 A CA -0.608 51.382 52.037 -0.079 0.000 0.698 380 A CB 1.033 19.905 19.000 -0.213 0.000 1.261 380 A HN 0.550 nan 8.150 nan 0.000 0.405 381 L N 1.584 122.776 121.223 -0.052 0.000 2.453 381 L HA 0.578 4.929 4.340 0.018 0.000 0.272 381 L C 0.877 177.640 176.870 -0.177 0.000 1.182 381 L CA 1.241 55.981 54.840 -0.167 0.000 0.858 381 L CB 1.217 43.167 42.059 -0.183 0.000 1.120 381 L HN 0.847 nan 8.230 nan 0.000 0.474 382 T N 2.587 116.922 114.554 -0.365 0.000 2.923 382 T HA 0.481 4.842 4.350 0.018 0.000 0.311 382 T C -0.179 174.185 174.700 -0.561 0.000 1.183 382 T CA -0.399 61.525 62.100 -0.294 0.000 1.020 382 T CB 0.493 69.292 68.868 -0.116 0.000 1.165 382 T HN 0.244 nan 8.240 nan 0.000 0.482 383 F N 1.767 121.569 119.950 -0.247 0.000 2.708 383 F HA 0.256 4.792 4.527 0.015 0.000 0.300 383 F C 1.994 177.372 175.800 -0.703 0.000 1.118 383 F CA -0.563 57.133 58.000 -0.507 0.000 1.307 383 F CB 0.546 39.302 39.000 -0.407 0.000 0.986 383 F HN 0.762 nan 8.300 nan 0.000 0.522 384 E N 0.096 120.029 120.200 -0.444 0.000 2.265 384 E HA -0.268 4.092 4.350 0.018 0.000 0.196 384 E C 1.650 177.898 176.600 -0.586 0.000 0.996 384 E CA 1.541 57.693 56.400 -0.414 0.000 0.832 384 E CB -0.749 28.820 29.700 -0.218 0.000 0.756 384 E HN 0.721 nan 8.360 nan 0.000 0.491 385 Y N 1.479 121.220 120.300 -0.932 0.000 2.333 385 Y HA -0.072 4.488 4.550 0.017 0.000 0.290 385 Y C 1.791 177.072 175.900 -1.032 0.000 1.144 385 Y CA 1.106 58.666 58.100 -0.899 0.000 1.228 385 Y CB -0.604 37.254 38.460 -1.003 0.000 0.985 385 Y HN -0.079 nan 8.280 nan 0.000 0.542 386 Q N 1.042 119.910 119.800 -1.553 0.000 2.561 386 Q HA -0.078 4.273 4.340 0.018 0.000 0.217 386 Q C 1.268 176.902 176.000 -0.609 0.000 0.980 386 Q CA 0.906 55.951 55.803 -1.262 0.000 0.927 386 Q CB -0.175 28.061 28.738 -0.835 0.000 0.980 386 Q HN 0.616 nan 8.270 nan 0.000 0.525 387 K N 0.516 120.686 120.400 -0.384 0.000 2.487 387 K HA -0.028 4.303 4.320 0.018 0.000 0.192 387 K C -0.041 176.619 176.600 0.100 0.000 1.027 387 K CA -0.238 55.992 56.287 -0.093 0.000 1.054 387 K CB 0.046 32.512 32.500 -0.056 0.000 0.824 387 K HN 0.213 nan 8.250 nan 0.000 0.510 388 W N 2.478 123.778 121.300 0.000 0.000 2.187 388 W HA 0.068 4.738 4.660 0.016 0.000 0.348 388 W C -2.060 174.460 176.519 0.002 0.000 1.282 388 W CA -2.152 55.203 57.345 0.015 0.000 1.271 388 W CB -0.843 28.624 29.460 0.012 0.000 1.170 388 W HN -0.126 nan 8.180 nan 0.000 0.583 389 P HA 0.026 nan 4.420 nan 0.000 0.227 389 P C 0.885 178.182 177.300 -0.007 0.000 1.801 389 P CA -0.010 63.153 63.100 0.104 0.000 0.971 389 P CB -0.228 31.521 31.700 0.083 0.000 1.653 390 V N -1.562 118.237 119.914 -0.192 0.000 2.407 390 V HA -0.219 3.911 4.120 0.018 0.000 0.248 390 V C 2.025 178.038 176.094 -0.136 0.000 1.055 390 V CA 1.422 63.521 62.300 -0.334 0.000 1.049 390 V CB -1.401 29.883 31.823 -0.898 0.000 0.662 390 V HN 0.086 nan 8.190 nan 0.000 0.455 391 E N 0.628 120.770 120.200 -0.096 0.000 2.110 391 E HA -0.223 4.137 4.350 0.018 0.000 0.193 391 E C 2.345 178.934 176.600 -0.019 0.000 0.988 391 E CA 1.438 57.816 56.400 -0.037 0.000 0.804 391 E CB -0.209 29.485 29.700 -0.009 0.000 0.745 391 E HN 0.629 nan 8.360 nan 0.000 0.458 392 R N 1.197 121.691 120.500 -0.009 0.000 2.075 392 R HA -0.097 4.254 4.340 0.018 0.000 0.232 392 R C 2.186 178.478 176.300 -0.013 0.000 1.126 392 R CA 0.958 57.053 56.100 -0.008 0.000 0.963 392 R CB -0.307 29.995 30.300 0.003 0.000 0.858 392 R HN 0.105 nan 8.270 nan 0.000 0.435 393 L N 0.070 121.297 121.223 0.007 0.000 2.012 393 L HA -0.212 4.138 4.340 0.018 0.000 0.210 393 L C 2.454 179.320 176.870 -0.007 0.000 1.073 393 L CA 1.581 56.434 54.840 0.022 0.000 0.748 393 L CB -0.515 41.620 42.059 0.127 0.000 0.891 393 L HN 0.256 nan 8.230 nan 0.000 0.431 394 I N -0.630 119.947 120.570 0.011 0.000 2.179 394 I HA -0.248 3.933 4.170 0.018 0.000 0.242 394 I C 2.660 178.736 176.117 -0.067 0.000 1.088 394 I CA 1.169 62.455 61.300 -0.022 0.000 1.357 394 I CB -0.269 37.732 38.000 0.002 0.000 1.051 394 I HN 0.274 nan 8.210 nan 0.000 0.409 395 E N 0.584 120.751 120.200 -0.056 0.000 2.152 395 E HA -0.181 4.179 4.350 0.018 0.000 0.192 395 E C 1.688 178.238 176.600 -0.083 0.000 0.983 395 E CA 0.963 57.319 56.400 -0.073 0.000 0.818 395 E CB -0.216 29.454 29.700 -0.051 0.000 0.758 395 E HN 0.466 nan 8.360 nan 0.000 0.467 396 D N 0.817 121.171 120.400 -0.077 0.000 2.097 396 D HA -0.129 4.522 4.640 0.018 0.000 0.195 396 D C 1.878 178.105 176.300 -0.123 0.000 0.989 396 D CA 1.520 55.465 54.000 -0.093 0.000 0.827 396 D CB -0.321 40.424 40.800 -0.092 0.000 0.966 396 D HN 0.135 nan 8.370 nan 0.000 0.456 397 A N 0.858 123.600 122.820 -0.131 0.000 1.908 397 A HA -0.141 4.190 4.320 0.018 0.000 0.218 397 A C 2.337 179.879 177.584 -0.070 0.000 1.181 397 A CA 1.057 53.027 52.037 -0.111 0.000 0.627 397 A CB -0.820 18.137 19.000 -0.073 0.000 0.818 397 A HN 0.245 nan 8.150 nan 0.000 0.445 398 L N 0.587 121.677 121.223 -0.222 0.000 2.465 398 L HA -0.077 4.273 4.340 0.018 0.000 0.224 398 L C 2.595 179.337 176.870 -0.212 0.000 1.145 398 L CA 1.112 55.665 54.840 -0.479 0.000 0.834 398 L CB -0.361 41.435 42.059 -0.438 0.000 0.944 398 L HN 0.617 nan 8.230 nan 0.000 0.451 399 S N -0.457 115.179 115.700 -0.107 0.000 2.522 399 S HA 0.048 4.529 4.470 0.018 0.000 0.227 399 S C 0.895 175.482 174.600 -0.022 0.000 0.986 399 S CA -0.223 57.944 58.200 -0.055 0.000 0.929 399 S CB -0.406 62.758 63.200 -0.061 0.000 0.769 399 S HN 0.240 nan 8.310 nan 0.000 0.529 400 L N 1.898 123.107 121.223 -0.022 0.000 2.483 400 L HA 0.406 4.756 4.340 0.018 0.000 0.276 400 L C 0.784 177.706 176.870 0.088 0.000 1.213 400 L CA 0.053 54.826 54.840 -0.112 0.000 0.843 400 L CB 0.101 41.898 42.059 -0.436 0.000 1.107 400 L HN 0.353 nan 8.230 nan 0.000 0.487 401 K N 4.193 124.653 120.400 0.099 0.000 2.138 401 K HA 0.705 5.036 4.320 0.018 0.000 0.263 401 K C -0.809 175.934 176.600 0.238 0.000 0.965 401 K CA -0.537 55.857 56.287 0.178 0.000 0.868 401 K CB 1.183 33.763 32.500 0.133 0.000 1.083 401 K HN 0.546 nan 8.250 nan 0.000 0.443 402 L N 1.857 123.181 121.223 0.169 0.000 2.317 402 L HA 0.390 4.741 4.340 0.018 0.000 0.281 402 L C 0.363 177.278 176.870 0.076 0.000 1.024 402 L CA -0.708 54.197 54.840 0.110 0.000 0.810 402 L CB 1.418 43.493 42.059 0.026 0.000 1.240 402 L HN 1.081 nan 8.230 nan 0.000 0.427 403 C N 0.000 119.327 119.300 0.045 0.000 2.653 403 C HA 0.000 4.471 4.460 0.018 0.000 0.325 403 C CA 0.000 59.036 59.018 0.031 0.000 1.963 403 C CB 0.000 27.759 27.740 0.031 0.000 2.134 403 C HN 0.000 nan 8.230 nan 0.000 0.568