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 1pkf_1_A DATA FIRST_RESID 14 DATA SEQUENCE AFDFKPFAPG YAEDPFPAIE RLREATPIFY WDEGRSWVLT RYHDVSAVFR DATA SEQUENCE DERFAVSREE WESSAEYSSA IPELSDMKKY GLFGLPPEDH ARVRKLVNPS DATA SEQUENCE FTSRAIDLLR AEIQRTVDQL LDARSGQEEF DVVRDYAEGI PMRAISALLK DATA SEQUENCE VPAECDEKFR RFGSATARAL GVGLVPRVDE ETKTLVASVT EGLALLHGVL DATA SEQUENCE DERRRNPLEN DVLTMLLQAE ADGSRLSTKE LVALVGAIIA AGTDTTIYLI DATA SEQUENCE AFAVLNLLRS PEALELVKAE PGLMRNALDE VLRFENILRI GTVRFARQDL DATA SEQUENCE EYCGASIKKG EMVFLLIPSA LRDGTVFSRP DVFDVRRDTS ASLAYGRGPH DATA SEQUENCE VCPGVSLARL EAEIAVGTIF RRFPEMKLKE TPVFGYHPAF RNIESLNVIL DATA SEQUENCE KPS 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.457 177.584 -0.212 0.000 1.274 14 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 14 A CB 0.000 19.020 19.000 0.034 0.000 0.831 15 F N 1.013 120.854 119.950 -0.181 0.000 2.011 15 F HA -0.048 4.480 4.527 0.002 0.000 0.306 15 F C 1.285 176.984 175.800 -0.168 0.000 1.482 15 F CA 1.274 59.193 58.000 -0.135 0.000 1.202 15 F CB -0.047 38.895 39.000 -0.097 0.000 0.903 15 F HN 0.364 nan 8.300 nan 0.000 0.545 16 D N -0.526 119.937 120.400 0.104 0.000 2.443 16 D HA 0.158 4.800 4.640 0.002 0.000 0.221 16 D C -1.469 174.842 176.300 0.018 0.000 1.097 16 D CA -0.203 53.814 54.000 0.029 0.000 0.865 16 D CB 0.187 40.988 40.800 0.002 0.000 1.034 16 D HN 0.096 nan 8.370 nan 0.000 0.511 17 F N 4.051 123.878 119.950 -0.204 0.000 2.347 17 F HA 0.443 4.972 4.527 0.003 0.000 0.366 17 F C -0.742 174.909 175.800 -0.248 0.000 1.107 17 F CA -0.996 56.830 58.000 -0.289 0.000 1.058 17 F CB 0.983 39.760 39.000 -0.372 0.000 1.236 17 F HN 0.228 nan 8.300 nan 0.000 0.456 18 K N 8.037 128.086 120.400 -0.584 0.000 2.753 18 K HA 0.247 4.569 4.320 0.002 0.000 0.185 18 K C -2.203 173.835 176.600 -0.937 0.000 1.071 18 K CA -1.401 54.557 56.287 -0.549 0.000 0.999 18 K CB 1.206 33.580 32.500 -0.209 0.000 1.244 18 K HN 0.292 nan 8.250 nan 0.000 0.594 19 P HA -0.052 nan 4.420 nan 0.000 0.242 19 P C 0.185 176.592 177.300 -1.488 0.000 1.197 19 P CA 0.674 62.430 63.100 -2.240 0.000 0.765 19 P CB 0.088 30.533 31.700 -2.092 0.000 0.936 20 F N -0.290 119.392 119.950 -0.446 0.000 2.682 20 F HA 0.380 4.908 4.527 0.002 0.000 0.308 20 F C 1.455 177.266 175.800 0.019 0.000 1.093 20 F CA -0.644 57.304 58.000 -0.087 0.000 1.244 20 F CB -0.167 38.805 39.000 -0.046 0.000 1.052 20 F HN -0.177 nan 8.300 nan 0.000 0.573 21 A N 2.080 124.909 122.820 0.016 0.000 2.531 21 A HA 0.261 4.582 4.320 0.002 0.000 0.236 21 A C -2.093 175.601 177.584 0.183 0.000 1.062 21 A CA -1.101 50.981 52.037 0.075 0.000 0.760 21 A CB -0.575 18.426 19.000 0.002 0.000 0.995 21 A HN -0.052 nan 8.150 nan 0.000 0.501 22 P HA 0.215 nan 4.420 nan 0.000 0.264 22 P C 1.078 178.431 177.300 0.088 0.000 1.183 22 P CA 1.565 64.788 63.100 0.204 0.000 0.763 22 P CB 0.607 32.413 31.700 0.178 0.000 0.807 23 G N 2.070 110.885 108.800 0.025 0.000 2.268 23 G HA2 -0.401 3.561 3.960 0.002 0.000 0.240 23 G HA3 -0.401 3.561 3.960 0.002 0.000 0.240 23 G C 0.909 175.741 174.900 -0.113 0.000 1.010 23 G CA 0.385 45.455 45.100 -0.050 0.000 0.618 23 G HN 0.539 nan 8.290 nan 0.000 0.516 24 Y N 1.708 121.894 120.300 -0.190 0.000 2.200 24 Y HA 0.215 4.766 4.550 0.002 0.000 0.290 24 Y C 2.879 178.563 175.900 -0.359 0.000 1.137 24 Y CA 2.665 60.611 58.100 -0.257 0.000 1.163 24 Y CB -0.382 37.929 38.460 -0.249 0.000 0.988 24 Y HN 0.474 nan 8.280 nan 0.000 0.518 25 A N 0.108 122.786 122.820 -0.236 0.000 1.930 25 A HA -0.188 4.134 4.320 0.002 0.000 0.217 25 A C 2.190 179.231 177.584 -0.904 0.000 1.175 25 A CA 1.593 53.389 52.037 -0.402 0.000 0.627 25 A CB -0.887 18.006 19.000 -0.179 0.000 0.815 25 A HN 0.651 nan 8.150 nan 0.000 0.443 26 E N -0.721 118.840 120.200 -1.065 0.000 2.085 26 E HA -0.224 4.128 4.350 0.002 0.000 0.194 26 E C -0.354 175.803 176.600 -0.739 0.000 0.994 26 E CA 1.462 57.091 56.400 -1.284 0.000 0.801 26 E CB 0.063 29.396 29.700 -0.611 0.000 0.743 26 E HN 0.385 nan 8.360 nan 0.000 0.453 27 D N -1.530 118.533 120.400 -0.561 0.000 2.584 27 D HA 0.099 4.740 4.640 0.002 0.000 0.238 27 D C -2.293 173.673 176.300 -0.556 0.000 1.302 27 D CA -1.254 52.493 54.000 -0.422 0.000 0.884 27 D CB 1.382 42.049 40.800 -0.221 0.000 1.456 27 D HN -0.016 nan 8.370 nan 0.000 0.528 28 P HA 0.069 nan 4.420 nan 0.000 0.245 28 P C 1.391 178.220 177.300 -0.784 0.000 1.206 28 P CA 0.066 62.431 63.100 -1.224 0.000 0.781 28 P CB 0.062 30.638 31.700 -1.873 0.000 0.994 29 F N 1.275 121.039 119.950 -0.310 0.000 2.113 29 F HA -0.002 4.526 4.527 0.002 0.000 0.297 29 F C -0.200 175.530 175.800 -0.117 0.000 1.103 29 F CA 1.156 59.034 58.000 -0.203 0.000 1.248 29 F CB -2.408 36.462 39.000 -0.217 0.000 0.999 29 F HN 0.047 nan 8.300 nan 0.000 0.475 30 P HA -0.242 nan 4.420 nan 0.000 0.214 30 P C 1.563 178.874 177.300 0.019 0.000 1.163 30 P CA 2.313 65.429 63.100 0.026 0.000 0.889 30 P CB -0.250 31.452 31.700 0.003 0.000 0.790 31 A N 0.223 123.040 122.820 -0.005 0.000 1.892 31 A HA -0.213 4.109 4.320 0.002 0.000 0.218 31 A C 2.161 179.778 177.584 0.055 0.000 1.188 31 A CA 2.280 54.341 52.037 0.041 0.000 0.631 31 A CB -1.765 17.293 19.000 0.097 0.000 0.822 31 A HN 0.360 nan 8.150 nan 0.000 0.447 32 I N -3.277 117.314 120.570 0.035 0.000 3.059 32 I HA 0.002 4.173 4.170 0.002 0.000 0.270 32 I C 1.972 178.113 176.117 0.041 0.000 1.238 32 I CA 1.662 62.982 61.300 0.033 0.000 1.478 32 I CB -0.447 37.560 38.000 0.011 0.000 1.097 32 I HN 0.476 nan 8.210 nan 0.000 0.455 33 E N 2.208 122.445 120.200 0.061 0.000 2.072 33 E HA -0.271 4.081 4.350 0.002 0.000 0.191 33 E C 2.344 178.977 176.600 0.055 0.000 0.985 33 E CA 0.951 57.392 56.400 0.067 0.000 0.801 33 E CB -0.004 29.740 29.700 0.073 0.000 0.750 33 E HN 0.451 nan 8.360 nan 0.000 0.452 34 R N 0.230 120.764 120.500 0.057 0.000 2.096 34 R HA -0.163 4.178 4.340 0.002 0.000 0.240 34 R C 2.515 178.845 176.300 0.050 0.000 1.139 34 R CA 1.658 57.804 56.100 0.078 0.000 0.952 34 R CB -0.250 30.109 30.300 0.099 0.000 0.854 34 R HN 0.233 nan 8.270 nan 0.000 0.436 35 L N -0.512 120.714 121.223 0.005 0.000 2.027 35 L HA -0.122 4.219 4.340 0.002 0.000 0.206 35 L C 2.807 179.666 176.870 -0.017 0.000 1.074 35 L CA 1.477 56.274 54.840 -0.072 0.000 0.745 35 L CB -0.415 41.545 42.059 -0.165 0.000 0.898 35 L HN 0.230 nan 8.230 nan 0.000 0.433 36 R N 0.400 120.912 120.500 0.020 0.000 2.073 36 R HA -0.182 4.160 4.340 0.002 0.000 0.234 36 R C 2.131 178.454 176.300 0.039 0.000 1.134 36 R CA 1.649 57.776 56.100 0.045 0.000 0.952 36 R CB -0.119 30.218 30.300 0.062 0.000 0.850 36 R HN 0.373 nan 8.270 nan 0.000 0.433 37 E N -0.320 119.901 120.200 0.036 0.000 2.118 37 E HA -0.195 4.157 4.350 0.002 0.000 0.195 37 E C 1.772 178.373 176.600 0.002 0.000 0.992 37 E CA 1.248 57.665 56.400 0.029 0.000 0.804 37 E CB -0.045 29.678 29.700 0.039 0.000 0.741 37 E HN 0.489 nan 8.360 nan 0.000 0.458 38 A N 0.282 123.084 122.820 -0.031 0.000 2.021 38 A HA 0.016 4.338 4.320 0.002 0.000 0.216 38 A C 1.251 178.784 177.584 -0.086 0.000 1.163 38 A CA 0.986 52.961 52.037 -0.104 0.000 0.676 38 A CB 0.562 19.410 19.000 -0.253 0.000 0.818 38 A HN 0.180 nan 8.150 nan 0.000 0.453 39 T N -2.664 111.873 114.554 -0.029 0.000 2.957 39 T HA 0.422 4.774 4.350 0.002 0.000 0.336 39 T C -2.833 171.911 174.700 0.073 0.000 1.462 39 T CA -0.526 61.587 62.100 0.022 0.000 1.073 39 T CB 1.935 70.824 68.868 0.034 0.000 1.319 39 T HN -0.104 nan 8.240 nan 0.000 0.485 40 P HA 0.364 nan 4.420 nan 0.000 0.240 40 P C 0.202 177.560 177.300 0.097 0.000 1.190 40 P CA 0.191 63.339 63.100 0.080 0.000 0.781 40 P CB 0.679 32.416 31.700 0.061 0.000 0.931 41 I N -0.375 120.283 120.570 0.146 0.000 2.787 41 I HA 0.406 4.578 4.170 0.002 0.000 0.294 41 I C -1.736 174.597 176.117 0.361 0.000 1.365 41 I CA -1.346 60.052 61.300 0.163 0.000 1.029 41 I CB 1.883 39.932 38.000 0.081 0.000 1.313 41 I HN -0.221 nan 8.210 nan 0.000 0.431 42 F N 5.514 125.644 119.950 0.300 0.000 2.686 42 F HA 0.539 5.067 4.527 0.002 0.000 0.311 42 F C -2.188 173.838 175.800 0.377 0.000 1.128 42 F CA -1.031 57.170 58.000 0.336 0.000 0.946 42 F CB 1.052 40.133 39.000 0.136 0.000 1.336 42 F HN 0.355 nan 8.300 nan 0.000 0.457 43 Y N 2.318 122.757 120.300 0.231 0.000 2.335 43 Y HA 0.399 4.951 4.550 0.003 0.000 0.339 43 Y C -1.211 174.833 175.900 0.239 0.000 0.987 43 Y CA -1.078 56.909 58.100 -0.189 0.000 1.140 43 Y CB 1.015 39.110 38.460 -0.608 0.000 1.173 43 Y HN 0.780 nan 8.280 nan 0.000 0.486 44 W N 8.730 129.785 121.300 -0.409 0.000 2.367 44 W HA 0.271 4.932 4.660 0.002 0.000 0.329 44 W C 0.417 176.841 176.519 -0.159 0.000 1.066 44 W CA -1.230 56.096 57.345 -0.031 0.000 1.435 44 W CB 0.327 29.787 29.460 0.000 0.000 1.296 44 W HN 0.712 nan 8.180 nan 0.000 0.401 45 D N 2.106 122.627 120.400 0.201 0.000 2.092 45 D HA -0.267 4.375 4.640 0.002 0.000 0.193 45 D C 1.553 177.738 176.300 -0.192 0.000 0.994 45 D CA 1.809 55.871 54.000 0.103 0.000 0.828 45 D CB -0.155 40.745 40.800 0.167 0.000 0.963 45 D HN 0.656 nan 8.370 nan 0.000 0.450 46 E N -0.003 119.976 120.200 -0.369 0.000 2.204 46 E HA -0.103 4.248 4.350 0.002 0.000 0.195 46 E C 1.875 177.939 176.600 -0.893 0.000 0.990 46 E CA 0.985 57.077 56.400 -0.515 0.000 0.821 46 E CB -0.075 29.430 29.700 -0.324 0.000 0.750 46 E HN 0.239 nan 8.360 nan 0.000 0.477 47 G N -0.038 107.761 108.800 -1.669 0.000 2.880 47 G HA2 -0.107 3.854 3.960 0.002 0.000 0.209 47 G HA3 -0.107 3.854 3.960 0.002 0.000 0.209 47 G C 0.248 174.862 174.900 -0.476 0.000 1.157 47 G CA 0.031 44.302 45.100 -1.381 0.000 0.779 47 G HN 0.194 nan 8.290 nan 0.000 0.539 48 R N -0.472 119.780 120.500 -0.414 0.000 3.333 48 R HA -0.172 4.170 4.340 0.002 0.000 0.256 48 R C -0.085 176.092 176.300 -0.204 0.000 1.010 48 R CA 0.739 56.745 56.100 -0.156 0.000 0.680 48 R CB -2.381 27.968 30.300 0.080 0.000 1.102 48 R HN 0.656 nan 8.270 nan 0.000 0.440 49 S N -1.955 113.343 115.700 -0.669 0.000 2.578 49 S HA 0.525 4.996 4.470 0.002 0.000 0.272 49 S C -1.046 173.177 174.600 -0.629 0.000 1.145 49 S CA -1.258 56.684 58.200 -0.430 0.000 0.835 49 S CB 0.842 64.028 63.200 -0.023 0.000 1.104 49 S HN 0.321 nan 8.310 nan 0.000 0.458 50 W N 1.230 122.404 121.300 -0.210 0.000 2.202 50 W HA 0.581 5.242 4.660 0.002 0.000 0.332 50 W C -0.255 176.089 176.519 -0.291 0.000 1.263 50 W CA -0.384 56.848 57.345 -0.189 0.000 1.223 50 W CB 1.041 30.473 29.460 -0.046 0.000 1.128 50 W HN 0.531 nan 8.180 nan 0.000 0.573 51 V N 4.772 124.507 119.914 -0.299 0.000 2.487 51 V HA 0.367 4.488 4.120 0.002 0.000 0.298 51 V C -0.246 175.609 176.094 -0.400 0.000 1.028 51 V CA -1.056 60.925 62.300 -0.531 0.000 0.860 51 V CB 1.159 32.226 31.823 -1.261 0.000 0.991 51 V HN 0.314 nan 8.190 nan 0.000 0.427 52 L N 4.368 125.442 121.223 -0.249 0.000 2.282 52 L HA 0.470 4.812 4.340 0.002 0.000 0.288 52 L C 1.273 178.074 176.870 -0.115 0.000 1.033 52 L CA -0.208 54.540 54.840 -0.154 0.000 0.807 52 L CB 1.915 43.864 42.059 -0.183 0.000 1.209 52 L HN 0.855 nan 8.230 nan 0.000 0.423 53 T N -1.268 113.268 114.554 -0.030 0.000 3.022 53 T HA 0.237 4.588 4.350 0.002 0.000 0.250 53 T C 0.820 175.546 174.700 0.043 0.000 1.060 53 T CA -0.155 61.949 62.100 0.007 0.000 1.013 53 T CB 0.195 69.100 68.868 0.061 0.000 0.982 53 T HN 0.412 nan 8.240 nan 0.000 0.508 54 R N -0.402 120.131 120.500 0.056 0.000 2.711 54 R HA 0.500 4.842 4.340 0.002 0.000 0.284 54 R C 0.224 176.599 176.300 0.125 0.000 0.968 54 R CA -0.880 55.288 56.100 0.113 0.000 0.924 54 R CB 1.077 31.452 30.300 0.126 0.000 1.162 54 R HN 0.064 nan 8.270 nan 0.000 0.465 55 Y N 1.461 121.790 120.300 0.049 0.000 2.040 55 Y HA -0.359 4.192 4.550 0.002 0.000 0.275 55 Y C 1.756 177.618 175.900 -0.062 0.000 1.171 55 Y CA 2.262 60.351 58.100 -0.019 0.000 1.123 55 Y CB -0.026 38.372 38.460 -0.103 0.000 0.963 55 Y HN 0.705 nan 8.280 nan 0.000 0.493 56 H N -0.550 118.688 119.070 0.280 0.000 2.423 56 H HA -0.139 4.419 4.556 0.003 0.000 0.297 56 H C 1.892 177.268 175.328 0.081 0.000 1.075 56 H CA 1.604 57.771 56.048 0.200 0.000 1.342 56 H CB -0.056 29.807 29.762 0.168 0.000 1.395 56 H HN 0.432 nan 8.280 nan 0.000 0.530 57 D N -0.165 120.339 120.400 0.173 0.000 2.123 57 D HA -0.112 4.529 4.640 0.002 0.000 0.200 57 D C 2.273 178.574 176.300 0.002 0.000 0.976 57 D CA 0.836 54.924 54.000 0.147 0.000 0.831 57 D CB -0.157 40.741 40.800 0.163 0.000 0.974 57 D HN 0.174 nan 8.370 nan 0.000 0.469 58 V N 1.001 120.863 119.914 -0.087 0.000 2.295 58 V HA -0.232 3.889 4.120 0.002 0.000 0.246 58 V C 2.678 178.698 176.094 -0.122 0.000 1.049 58 V CA 1.792 63.977 62.300 -0.190 0.000 1.024 58 V CB -0.532 31.187 31.823 -0.174 0.000 0.648 58 V HN 0.171 nan 8.190 nan 0.000 0.447 59 S N -0.377 115.232 115.700 -0.152 0.000 2.374 59 S HA -0.242 4.230 4.470 0.002 0.000 0.227 59 S C 2.100 176.756 174.600 0.094 0.000 1.037 59 S CA 1.850 60.023 58.200 -0.045 0.000 1.024 59 S CB -0.355 62.718 63.200 -0.212 0.000 0.861 59 S HN 0.638 nan 8.310 nan 0.000 0.456 60 A N 0.371 123.234 122.820 0.072 0.000 1.930 60 A HA 0.040 4.362 4.320 0.002 0.000 0.217 60 A C 2.300 179.923 177.584 0.065 0.000 1.175 60 A CA 1.528 53.632 52.037 0.113 0.000 0.627 60 A CB -0.824 18.278 19.000 0.169 0.000 0.815 60 A HN 0.443 nan 8.150 nan 0.000 0.443 61 V N -1.175 118.678 119.914 -0.103 0.000 2.515 61 V HA -0.203 3.918 4.120 0.002 0.000 0.250 61 V C 2.224 178.173 176.094 -0.242 0.000 1.058 61 V CA 1.657 63.735 62.300 -0.369 0.000 1.064 61 V CB -0.965 30.346 31.823 -0.854 0.000 0.675 61 V HN 0.541 nan 8.190 nan 0.000 0.461 62 F N 0.721 120.566 119.950 -0.176 0.000 2.120 62 F HA -0.168 4.360 4.527 0.002 0.000 0.300 62 F C 2.476 178.263 175.800 -0.020 0.000 1.095 62 F CA 1.598 59.535 58.000 -0.106 0.000 1.249 62 F CB -0.241 38.708 39.000 -0.085 0.000 0.995 62 F HN 0.081 nan 8.300 nan 0.000 0.480 63 R N -0.444 120.177 120.500 0.201 0.000 2.280 63 R HA 0.038 4.379 4.340 0.002 0.000 0.195 63 R C 0.034 176.419 176.300 0.142 0.000 0.935 63 R CA 0.187 56.380 56.100 0.155 0.000 1.033 63 R CB -0.761 29.616 30.300 0.128 0.000 0.964 63 R HN 0.160 nan 8.270 nan 0.000 0.489 64 D N 1.776 122.268 120.400 0.153 0.000 2.339 64 D HA 0.010 4.651 4.640 0.002 0.000 0.256 64 D C 0.141 176.567 176.300 0.209 0.000 1.214 64 D CA 0.129 54.251 54.000 0.202 0.000 0.877 64 D CB 1.102 42.082 40.800 0.300 0.000 1.111 64 D HN -0.042 nan 8.370 nan 0.000 0.478 65 E N 2.255 122.538 120.200 0.139 0.000 2.481 65 E HA 0.020 4.371 4.350 0.002 0.000 0.195 65 E C 1.529 178.157 176.600 0.048 0.000 1.047 65 E CA 0.214 56.674 56.400 0.100 0.000 0.867 65 E CB 0.227 29.973 29.700 0.077 0.000 0.858 65 E HN 0.405 nan 8.360 nan 0.000 0.513 66 R N -0.352 120.151 120.500 0.004 0.000 2.341 66 R HA -0.007 4.334 4.340 0.002 0.000 0.213 66 R C -0.325 175.753 176.300 -0.369 0.000 1.082 66 R CA 0.521 56.507 56.100 -0.189 0.000 1.017 66 R CB 0.033 30.153 30.300 -0.299 0.000 0.860 66 R HN 0.060 nan 8.270 nan 0.000 0.473 67 F N -0.013 119.909 119.950 -0.046 0.000 2.449 67 F HA 0.443 4.971 4.527 0.002 0.000 0.342 67 F C 0.232 175.993 175.800 -0.066 0.000 1.127 67 F CA -1.048 56.898 58.000 -0.089 0.000 0.975 67 F CB 1.468 40.358 39.000 -0.185 0.000 1.146 67 F HN -0.124 nan 8.300 nan 0.000 0.444 68 A N 2.596 125.496 122.820 0.134 0.000 2.269 68 A HA 0.654 4.976 4.320 0.002 0.000 0.319 68 A C 0.512 178.139 177.584 0.072 0.000 1.110 68 A CA -0.474 51.621 52.037 0.098 0.000 0.847 68 A CB 0.991 20.050 19.000 0.098 0.000 1.161 68 A HN 0.629 nan 8.150 nan 0.000 0.497 69 V N 0.706 120.606 119.914 -0.025 0.000 2.685 69 V HA -0.004 4.118 4.120 0.002 0.000 0.244 69 V C 1.556 177.647 176.094 -0.005 0.000 1.054 69 V CA 1.504 63.699 62.300 -0.175 0.000 1.076 69 V CB -0.266 31.255 31.823 -0.503 0.000 0.725 69 V HN 0.863 nan 8.190 nan 0.000 0.467 70 S N 0.440 116.153 115.700 0.023 0.000 2.544 70 S HA 0.024 4.495 4.470 0.002 0.000 0.290 70 S C 1.215 175.713 174.600 -0.170 0.000 1.276 70 S CA -0.305 57.895 58.200 -0.001 0.000 1.075 70 S CB 0.417 63.624 63.200 0.012 0.000 0.849 70 S HN 0.353 nan 8.310 nan 0.000 0.494 71 R N 3.386 123.768 120.500 -0.196 0.000 2.285 71 R HA 0.043 4.384 4.340 0.002 0.000 0.213 71 R C 1.868 177.981 176.300 -0.312 0.000 1.068 71 R CA 1.199 57.001 56.100 -0.496 0.000 1.004 71 R CB -0.173 30.004 30.300 -0.204 0.000 0.873 71 R HN 0.755 nan 8.270 nan 0.000 0.467 72 E N 0.190 120.304 120.200 -0.142 0.000 2.347 72 E HA -0.114 4.238 4.350 0.002 0.000 0.196 72 E C 1.020 177.557 176.600 -0.103 0.000 1.008 72 E CA 0.536 56.891 56.400 -0.075 0.000 0.852 72 E CB 0.196 29.874 29.700 -0.038 0.000 0.783 72 E HN 0.252 nan 8.360 nan 0.000 0.505 73 E N -0.226 119.874 120.200 -0.167 0.000 2.427 73 E HA -0.104 4.248 4.350 0.002 0.000 0.196 73 E C 0.082 176.635 176.600 -0.078 0.000 1.028 73 E CA 0.222 56.563 56.400 -0.098 0.000 0.864 73 E CB -0.130 29.554 29.700 -0.026 0.000 0.813 73 E HN 0.224 nan 8.360 nan 0.000 0.514 74 W N 3.409 124.393 121.300 -0.528 0.000 2.190 74 W HA 0.006 4.667 4.660 0.002 0.000 0.330 74 W C 1.409 177.833 176.519 -0.157 0.000 1.299 74 W CA -0.732 56.362 57.345 -0.419 0.000 1.215 74 W CB 0.630 29.670 29.460 -0.701 0.000 1.147 74 W HN 0.049 nan 8.180 nan 0.000 0.563 75 E N 1.015 121.158 120.200 -0.095 0.000 2.333 75 E HA -0.156 4.196 4.350 0.002 0.000 0.198 75 E C 0.973 177.279 176.600 -0.489 0.000 1.007 75 E CA 1.397 57.654 56.400 -0.238 0.000 0.845 75 E CB -0.124 29.495 29.700 -0.135 0.000 0.766 75 E HN 0.229 nan 8.360 nan 0.000 0.507 76 S N 0.181 115.257 115.700 -1.040 0.000 2.601 76 S HA 0.111 4.583 4.470 0.002 0.000 0.244 76 S C 1.130 175.390 174.600 -0.567 0.000 1.001 76 S CA -0.001 57.584 58.200 -1.026 0.000 0.984 76 S CB 0.500 62.597 63.200 -1.839 0.000 0.842 76 S HN 0.287 nan 8.310 nan 0.000 0.474 77 S N 2.536 118.080 115.700 -0.260 0.000 2.380 77 S HA -0.231 4.240 4.470 0.002 0.000 0.229 77 S C 2.156 176.760 174.600 0.006 0.000 1.043 77 S CA 1.650 59.844 58.200 -0.009 0.000 1.038 77 S CB -0.295 62.889 63.200 -0.027 0.000 0.872 77 S HN 0.690 nan 8.310 nan 0.000 0.456 78 A N 1.721 124.500 122.820 -0.067 0.000 1.858 78 A HA -0.143 4.179 4.320 0.002 0.000 0.216 78 A C 2.169 179.733 177.584 -0.033 0.000 1.190 78 A CA 1.900 53.908 52.037 -0.048 0.000 0.617 78 A CB -1.035 17.924 19.000 -0.068 0.000 0.827 78 A HN 0.690 nan 8.150 nan 0.000 0.443 79 E N -0.978 119.187 120.200 -0.059 0.000 2.070 79 E HA -0.258 4.093 4.350 0.002 0.000 0.197 79 E C 1.874 178.512 176.600 0.063 0.000 1.004 79 E CA 1.953 58.336 56.400 -0.030 0.000 0.805 79 E CB -0.497 29.148 29.700 -0.092 0.000 0.744 79 E HN 0.654 nan 8.360 nan 0.000 0.451 80 Y N 1.449 121.751 120.300 0.003 0.000 2.181 80 Y HA -0.126 4.426 4.550 0.002 0.000 0.288 80 Y C 2.620 178.556 175.900 0.060 0.000 1.146 80 Y CA 1.999 60.163 58.100 0.106 0.000 1.164 80 Y CB -0.502 38.114 38.460 0.260 0.000 0.982 80 Y HN -0.003 nan 8.280 nan 0.000 0.515 81 S N -0.637 115.047 115.700 -0.028 0.000 2.423 81 S HA -0.172 4.300 4.470 0.002 0.000 0.231 81 S C 2.190 176.723 174.600 -0.112 0.000 1.014 81 S CA 1.235 59.366 58.200 -0.115 0.000 0.965 81 S CB -0.591 62.589 63.200 -0.033 0.000 0.785 81 S HN 0.691 nan 8.310 nan 0.000 0.495 82 S N 1.635 117.292 115.700 -0.073 0.000 2.436 82 S HA 0.301 4.772 4.470 0.002 0.000 0.228 82 S C 0.875 175.436 174.600 -0.066 0.000 1.014 82 S CA 0.261 58.428 58.200 -0.056 0.000 0.950 82 S CB -0.328 62.851 63.200 -0.036 0.000 0.784 82 S HN 0.436 nan 8.310 nan 0.000 0.504 83 A N 2.518 125.285 122.820 -0.089 0.000 2.462 83 A HA 0.514 4.836 4.320 0.002 0.000 0.243 83 A C 0.813 178.334 177.584 -0.105 0.000 1.076 83 A CA -0.429 51.562 52.037 -0.077 0.000 0.773 83 A CB -0.542 18.428 19.000 -0.050 0.000 1.010 83 A HN 0.753 nan 8.150 nan 0.000 0.493 84 I N 1.736 122.272 120.570 -0.056 0.000 6.390 84 I HA -0.183 3.988 4.170 0.002 0.000 0.126 84 I C -1.489 174.601 176.117 -0.044 0.000 1.533 84 I CA 0.482 61.758 61.300 -0.040 0.000 2.474 84 I CB -1.992 35.986 38.000 -0.037 0.000 2.913 84 I HN 0.535 nan 8.210 nan 0.000 0.284 85 P HA -0.132 nan 4.420 nan 0.000 0.222 85 P C 1.352 178.657 177.300 0.008 0.000 1.147 85 P CA 1.273 64.363 63.100 -0.017 0.000 0.790 85 P CB 0.382 32.077 31.700 -0.008 0.000 0.780 86 E N -0.300 119.913 120.200 0.022 0.000 2.267 86 E HA -0.099 4.253 4.350 0.002 0.000 0.197 86 E C 1.596 178.235 176.600 0.066 0.000 0.998 86 E CA 0.843 57.273 56.400 0.050 0.000 0.830 86 E CB -0.737 29.002 29.700 0.064 0.000 0.751 86 E HN 0.311 nan 8.360 nan 0.000 0.491 87 L N -0.337 120.910 121.223 0.039 0.000 2.700 87 L HA 0.185 4.527 4.340 0.002 0.000 0.234 87 L C 1.798 178.684 176.870 0.028 0.000 1.156 87 L CA -0.129 54.739 54.840 0.047 0.000 0.946 87 L CB 0.210 42.284 42.059 0.024 0.000 1.216 87 L HN 0.064 nan 8.230 nan 0.000 0.493 88 S N 0.402 116.114 115.700 0.020 0.000 2.356 88 S HA -0.200 4.272 4.470 0.002 0.000 0.223 88 S C 1.508 176.144 174.600 0.060 0.000 1.032 88 S CA 1.728 59.933 58.200 0.008 0.000 1.005 88 S CB 0.061 63.268 63.200 0.012 0.000 0.867 88 S HN 0.449 nan 8.310 nan 0.000 0.449 89 D N 0.917 121.397 120.400 0.134 0.000 2.104 89 D HA -0.134 4.508 4.640 0.002 0.000 0.194 89 D C 1.894 178.344 176.300 0.250 0.000 0.994 89 D CA 1.192 55.353 54.000 0.268 0.000 0.830 89 D CB -0.403 40.535 40.800 0.230 0.000 0.959 89 D HN 0.396 nan 8.370 nan 0.000 0.452 90 M N 0.093 119.794 119.600 0.170 0.000 2.202 90 M HA -0.193 4.288 4.480 0.002 0.000 0.262 90 M C 1.584 177.958 176.300 0.124 0.000 1.063 90 M CA 1.489 56.881 55.300 0.152 0.000 1.097 90 M CB 0.132 32.813 32.600 0.136 0.000 1.382 90 M HN -0.108 nan 8.290 nan 0.000 0.413 91 K N -0.515 119.938 120.400 0.087 0.000 2.167 91 K HA -0.134 4.187 4.320 0.002 0.000 0.203 91 K C 1.989 178.606 176.600 0.030 0.000 1.052 91 K CA 1.044 57.385 56.287 0.090 0.000 0.956 91 K CB 0.033 32.560 32.500 0.045 0.000 0.735 91 K HN 0.294 nan 8.250 nan 0.000 0.451 92 K N 0.025 120.368 120.400 -0.094 0.000 2.128 92 K HA -0.039 4.283 4.320 0.002 0.000 0.202 92 K C 0.948 177.296 176.600 -0.420 0.000 1.050 92 K CA 0.987 57.059 56.287 -0.358 0.000 0.966 92 K CB 0.206 32.294 32.500 -0.687 0.000 0.759 92 K HN 0.080 nan 8.250 nan 0.000 0.454 93 Y N 0.041 120.392 120.300 0.086 0.000 2.467 93 Y HA 0.333 4.884 4.550 0.002 0.000 0.250 93 Y C 1.012 176.967 175.900 0.091 0.000 1.155 93 Y CA -0.609 57.541 58.100 0.084 0.000 1.249 93 Y CB 0.830 39.330 38.460 0.066 0.000 1.146 93 Y HN 0.064 nan 8.280 nan 0.000 0.524 94 G N -0.110 108.804 108.800 0.191 0.000 2.588 94 G HA2 0.261 4.222 3.960 0.002 0.000 0.281 94 G HA3 0.261 4.222 3.960 0.002 0.000 0.281 94 G C 0.723 175.717 174.900 0.156 0.000 1.236 94 G CA -0.509 44.676 45.100 0.141 0.000 0.969 94 G HN 0.244 nan 8.290 nan 0.000 0.504 95 L N -0.900 120.385 121.223 0.104 0.000 2.275 95 L HA 0.032 4.373 4.340 0.002 0.000 0.215 95 L C 2.460 179.580 176.870 0.417 0.000 1.119 95 L CA 0.877 55.869 54.840 0.253 0.000 0.790 95 L CB -0.240 41.923 42.059 0.174 0.000 0.919 95 L HN 0.519 nan 8.230 nan 0.000 0.443 96 F N -0.940 119.122 119.950 0.186 0.000 2.367 96 F HA -0.018 4.511 4.527 0.002 0.000 0.298 96 F C 2.331 178.176 175.800 0.075 0.000 1.094 96 F CA 0.385 58.439 58.000 0.090 0.000 1.409 96 F CB -0.139 38.889 39.000 0.045 0.000 1.064 96 F HN 0.103 nan 8.300 nan 0.000 0.528 97 G N 0.217 109.175 108.800 0.265 0.000 2.595 97 G HA2 0.106 4.068 3.960 0.002 0.000 0.213 97 G HA3 0.106 4.068 3.960 0.002 0.000 0.213 97 G C 0.685 175.650 174.900 0.109 0.000 1.141 97 G CA -0.271 44.914 45.100 0.142 0.000 0.806 97 G HN 0.004 nan 8.290 nan 0.000 0.530 98 L N 1.931 123.251 121.223 0.161 0.000 2.514 98 L HA 0.160 4.501 4.340 0.002 0.000 0.280 98 L C -1.855 175.110 176.870 0.157 0.000 1.223 98 L CA -1.398 53.539 54.840 0.162 0.000 0.864 98 L CB 0.515 42.711 42.059 0.228 0.000 1.118 98 L HN 0.034 nan 8.230 nan 0.000 0.494 99 P HA 0.118 nan 4.420 nan 0.000 0.272 99 P C -2.117 175.271 177.300 0.147 0.000 1.230 99 P CA -1.307 61.860 63.100 0.112 0.000 0.788 99 P CB 0.089 31.840 31.700 0.085 0.000 0.949 100 P HA -0.193 nan 4.420 nan 0.000 0.217 100 P C 1.052 178.447 177.300 0.158 0.000 1.148 100 P CA 1.656 64.850 63.100 0.158 0.000 0.828 100 P CB -0.090 31.682 31.700 0.119 0.000 0.783 101 E N -0.625 119.644 120.200 0.114 0.000 2.158 101 E HA -0.112 4.240 4.350 0.002 0.000 0.191 101 E C 1.405 178.056 176.600 0.084 0.000 0.982 101 E CA 0.838 57.290 56.400 0.086 0.000 0.823 101 E CB -0.608 29.131 29.700 0.066 0.000 0.766 101 E HN 0.387 nan 8.360 nan 0.000 0.468 102 D N 0.574 121.037 120.400 0.106 0.000 2.144 102 D HA -0.151 4.490 4.640 0.002 0.000 0.200 102 D C 1.948 178.315 176.300 0.112 0.000 0.978 102 D CA 0.875 54.938 54.000 0.105 0.000 0.833 102 D CB -0.301 40.575 40.800 0.127 0.000 0.961 102 D HN 0.319 nan 8.370 nan 0.000 0.470 103 H N 1.212 120.316 119.070 0.056 0.000 2.357 103 H HA -0.023 4.534 4.556 0.002 0.000 0.301 103 H C 1.884 177.207 175.328 -0.009 0.000 1.082 103 H CA 1.582 57.648 56.048 0.031 0.000 1.342 103 H CB 0.255 30.032 29.762 0.024 0.000 1.389 103 H HN 0.029 nan 8.280 nan 0.000 0.511 104 A N 1.638 124.423 122.820 -0.059 0.000 1.908 104 A HA -0.197 4.124 4.320 0.002 0.000 0.218 104 A C 2.618 180.138 177.584 -0.108 0.000 1.181 104 A CA 1.597 53.570 52.037 -0.107 0.000 0.627 104 A CB -0.751 18.255 19.000 0.009 0.000 0.818 104 A HN 0.495 nan 8.150 nan 0.000 0.445 105 R N -0.396 120.075 120.500 -0.048 0.000 2.080 105 R HA -0.124 4.218 4.340 0.002 0.000 0.236 105 R C 1.977 178.247 176.300 -0.050 0.000 1.137 105 R CA 2.073 58.156 56.100 -0.029 0.000 0.943 105 R CB -0.553 29.750 30.300 0.005 0.000 0.846 105 R HN 0.279 nan 8.270 nan 0.000 0.431 106 V N 1.455 121.331 119.914 -0.063 0.000 2.287 106 V HA -0.263 3.859 4.120 0.002 0.000 0.248 106 V C 2.598 178.632 176.094 -0.101 0.000 1.053 106 V CA 1.816 64.081 62.300 -0.059 0.000 1.027 106 V CB -0.609 31.194 31.823 -0.033 0.000 0.646 106 V HN 0.348 nan 8.190 nan 0.000 0.447 107 R N 0.346 120.717 120.500 -0.216 0.000 2.091 107 R HA -0.168 4.173 4.340 0.002 0.000 0.238 107 R C 2.297 178.539 176.300 -0.096 0.000 1.136 107 R CA 1.725 57.704 56.100 -0.203 0.000 0.959 107 R CB -0.763 29.329 30.300 -0.346 0.000 0.856 107 R HN 0.567 nan 8.270 nan 0.000 0.437 108 K N 0.548 120.898 120.400 -0.082 0.000 2.103 108 K HA -0.166 4.155 4.320 0.002 0.000 0.207 108 K C 2.025 178.617 176.600 -0.014 0.000 1.048 108 K CA 1.152 57.416 56.287 -0.037 0.000 0.930 108 K CB -0.184 32.299 32.500 -0.029 0.000 0.716 108 K HN -0.014 nan 8.250 nan 0.000 0.444 109 L N 0.605 121.820 121.223 -0.014 0.000 2.017 109 L HA -0.109 4.232 4.340 0.002 0.000 0.208 109 L C 2.133 179.020 176.870 0.027 0.000 1.073 109 L CA 1.463 56.306 54.840 0.005 0.000 0.745 109 L CB -0.504 41.557 42.059 0.003 0.000 0.894 109 L HN 0.105 nan 8.230 nan 0.000 0.432 110 V N -0.866 119.074 119.914 0.044 0.000 3.174 110 V HA -0.060 4.062 4.120 0.002 0.000 0.254 110 V C 2.136 178.343 176.094 0.187 0.000 1.120 110 V CA 0.785 63.156 62.300 0.119 0.000 1.114 110 V CB -0.348 31.563 31.823 0.146 0.000 0.756 110 V HN 0.493 nan 8.190 nan 0.000 0.467 111 N N 1.305 120.067 118.700 0.105 0.000 2.094 111 N HA -0.128 4.613 4.740 0.002 0.000 0.191 111 N C -0.649 174.941 175.510 0.132 0.000 1.023 111 N CA 2.207 55.327 53.050 0.115 0.000 0.857 111 N CB -1.705 36.802 38.487 0.034 0.000 1.013 111 N HN 0.422 nan 8.380 nan 0.000 0.426 112 P HA -0.030 nan 4.420 nan 0.000 0.217 112 P C 0.999 178.313 177.300 0.025 0.000 1.148 112 P CA 1.219 64.344 63.100 0.042 0.000 0.828 112 P CB 0.004 31.715 31.700 0.019 0.000 0.783 113 S N -2.222 113.492 115.700 0.023 0.000 2.561 113 S HA 0.049 4.520 4.470 0.002 0.000 0.225 113 S C 0.909 175.339 174.600 -0.283 0.000 0.977 113 S CA 0.682 58.804 58.200 -0.131 0.000 0.926 113 S CB -0.712 62.373 63.200 -0.192 0.000 0.769 113 S HN 0.167 nan 8.310 nan 0.000 0.533 114 F N 1.887 121.824 119.950 -0.022 0.000 2.654 114 F HA 0.176 4.705 4.527 0.002 0.000 0.303 114 F C 1.433 177.216 175.800 -0.028 0.000 1.099 114 F CA -0.501 57.485 58.000 -0.024 0.000 1.270 114 F CB -0.093 38.895 39.000 -0.021 0.000 1.024 114 F HN 0.039 nan 8.300 nan 0.000 0.548 115 T N -3.321 111.286 114.554 0.088 0.000 2.813 115 T HA 0.029 4.380 4.350 0.002 0.000 0.297 115 T C 1.630 176.343 174.700 0.021 0.000 1.036 115 T CA -0.030 62.098 62.100 0.047 0.000 1.044 115 T CB 1.451 70.333 68.868 0.023 0.000 0.993 115 T HN 0.016 nan 8.240 nan 0.000 0.535 116 S N -0.203 115.503 115.700 0.011 0.000 2.374 116 S HA -0.168 4.304 4.470 0.002 0.000 0.227 116 S C 2.155 176.750 174.600 -0.007 0.000 1.037 116 S CA 1.533 59.734 58.200 0.000 0.000 1.024 116 S CB -0.542 62.656 63.200 -0.003 0.000 0.861 116 S HN 0.775 nan 8.310 nan 0.000 0.456 117 R N 0.289 120.783 120.500 -0.009 0.000 2.066 117 R HA -0.003 4.338 4.340 0.002 0.000 0.232 117 R C 2.454 178.738 176.300 -0.026 0.000 1.131 117 R CA 1.304 57.395 56.100 -0.014 0.000 0.955 117 R CB -0.560 29.733 30.300 -0.011 0.000 0.851 117 R HN 0.398 nan 8.270 nan 0.000 0.432 118 A N 1.532 124.331 122.820 -0.034 0.000 1.908 118 A HA -0.171 4.151 4.320 0.002 0.000 0.218 118 A C 2.141 179.679 177.584 -0.077 0.000 1.181 118 A CA 1.785 53.785 52.037 -0.061 0.000 0.627 118 A CB -0.761 18.190 19.000 -0.082 0.000 0.818 118 A HN 0.615 nan 8.150 nan 0.000 0.445 119 I N -2.993 117.537 120.570 -0.067 0.000 3.111 119 I HA -0.007 4.164 4.170 0.002 0.000 0.272 119 I C 1.524 177.616 176.117 -0.042 0.000 1.268 119 I CA 1.788 63.047 61.300 -0.069 0.000 1.467 119 I CB -0.400 37.575 38.000 -0.042 0.000 1.087 119 I HN 0.171 nan 8.210 nan 0.000 0.467 120 D N 1.348 121.730 120.400 -0.030 0.000 2.228 120 D HA -0.172 4.469 4.640 0.002 0.000 0.203 120 D C 2.049 178.336 176.300 -0.022 0.000 0.988 120 D CA 1.108 55.096 54.000 -0.020 0.000 0.864 120 D CB 0.100 40.891 40.800 -0.015 0.000 0.928 120 D HN 0.265 nan 8.370 nan 0.000 0.469 121 L N 0.229 121.433 121.223 -0.032 0.000 2.261 121 L HA -0.123 4.219 4.340 0.002 0.000 0.216 121 L C 1.948 178.800 176.870 -0.029 0.000 1.114 121 L CA 1.078 55.899 54.840 -0.031 0.000 0.777 121 L CB -0.998 41.036 42.059 -0.042 0.000 0.910 121 L HN 0.362 nan 8.230 nan 0.000 0.440 122 L N -1.111 120.093 121.223 -0.032 0.000 2.554 122 L HA -0.052 4.290 4.340 0.002 0.000 0.226 122 L C 2.561 179.423 176.870 -0.013 0.000 1.137 122 L CA 0.109 54.933 54.840 -0.027 0.000 0.863 122 L CB -0.421 41.618 42.059 -0.033 0.000 0.985 122 L HN 0.255 nan 8.230 nan 0.000 0.451 123 R N 1.205 121.699 120.500 -0.009 0.000 2.103 123 R HA -0.222 4.120 4.340 0.002 0.000 0.242 123 R C 2.295 178.598 176.300 0.004 0.000 1.142 123 R CA 1.787 57.887 56.100 0.000 0.000 0.960 123 R CB -0.131 30.170 30.300 0.002 0.000 0.858 123 R HN 0.345 nan 8.270 nan 0.000 0.439 124 A N 0.414 123.235 122.820 0.001 0.000 1.897 124 A HA -0.166 4.156 4.320 0.002 0.000 0.215 124 A C 1.977 179.566 177.584 0.007 0.000 1.181 124 A CA 1.539 53.579 52.037 0.005 0.000 0.620 124 A CB -0.462 18.539 19.000 0.002 0.000 0.821 124 A HN 0.479 nan 8.150 nan 0.000 0.443 125 E N 0.520 120.721 120.200 0.002 0.000 2.072 125 E HA -0.126 4.226 4.350 0.002 0.000 0.191 125 E C 1.662 178.266 176.600 0.007 0.000 0.985 125 E CA 1.426 57.829 56.400 0.004 0.000 0.801 125 E CB -0.443 29.256 29.700 -0.003 0.000 0.750 125 E HN 0.628 nan 8.360 nan 0.000 0.452 126 I N 0.313 120.885 120.570 0.004 0.000 2.226 126 I HA -0.270 3.901 4.170 0.002 0.000 0.245 126 I C 2.513 178.640 176.117 0.017 0.000 1.100 126 I CA 1.402 62.704 61.300 0.004 0.000 1.374 126 I CB -0.317 37.683 38.000 0.000 0.000 1.057 126 I HN 0.227 nan 8.210 nan 0.000 0.413 127 Q N 1.269 121.083 119.800 0.024 0.000 2.079 127 Q HA -0.218 4.123 4.340 0.002 0.000 0.200 127 Q C 2.202 178.229 176.000 0.045 0.000 0.974 127 Q CA 1.622 57.448 55.803 0.038 0.000 0.840 127 Q CB -0.208 28.550 28.738 0.032 0.000 0.898 127 Q HN 0.243 nan 8.270 nan 0.000 0.430 128 R N -0.978 119.542 120.500 0.034 0.000 2.083 128 R HA -0.128 4.214 4.340 0.002 0.000 0.237 128 R C 2.057 178.385 176.300 0.047 0.000 1.137 128 R CA 2.133 58.255 56.100 0.036 0.000 0.951 128 R CB -0.524 29.791 30.300 0.025 0.000 0.851 128 R HN 0.327 nan 8.270 nan 0.000 0.434 129 T N -0.129 114.448 114.554 0.039 0.000 2.708 129 T HA -0.112 4.240 4.350 0.002 0.000 0.266 129 T C 1.799 176.543 174.700 0.073 0.000 1.037 129 T CA 1.434 63.559 62.100 0.042 0.000 1.146 129 T CB -0.228 68.649 68.868 0.016 0.000 0.865 129 T HN 0.025 nan 8.240 nan 0.000 0.435 130 V N 2.058 122.019 119.914 0.077 0.000 2.332 130 V HA -0.198 3.924 4.120 0.002 0.000 0.248 130 V C 2.339 178.565 176.094 0.220 0.000 1.055 130 V CA 1.828 64.228 62.300 0.166 0.000 1.038 130 V CB -0.572 31.334 31.823 0.139 0.000 0.651 130 V HN 0.442 nan 8.190 nan 0.000 0.450 131 D N -0.252 120.229 120.400 0.135 0.000 2.097 131 D HA -0.196 4.445 4.640 0.002 0.000 0.195 131 D C 2.333 178.700 176.300 0.113 0.000 0.989 131 D CA 1.696 55.763 54.000 0.111 0.000 0.827 131 D CB -0.386 40.455 40.800 0.069 0.000 0.966 131 D HN 0.692 nan 8.370 nan 0.000 0.456 132 Q N 0.483 120.344 119.800 0.101 0.000 2.230 132 Q HA -0.064 4.277 4.340 0.002 0.000 0.202 132 Q C 2.245 178.318 176.000 0.121 0.000 0.963 132 Q CA 0.678 56.536 55.803 0.092 0.000 0.866 132 Q CB -0.405 28.374 28.738 0.068 0.000 0.931 132 Q HN 0.284 nan 8.270 nan 0.000 0.452 133 L N 0.503 121.827 121.223 0.167 0.000 2.056 133 L HA -0.137 4.204 4.340 0.002 0.000 0.207 133 L C 2.472 179.498 176.870 0.259 0.000 1.078 133 L CA 0.928 55.904 54.840 0.227 0.000 0.749 133 L CB -0.290 41.960 42.059 0.319 0.000 0.901 133 L HN 0.222 nan 8.230 nan 0.000 0.433 134 L N -0.870 120.488 121.223 0.225 0.000 2.179 134 L HA -0.154 4.187 4.340 0.002 0.000 0.208 134 L C 2.337 179.259 176.870 0.087 0.000 1.096 134 L CA 0.720 55.621 54.840 0.102 0.000 0.779 134 L CB -0.486 41.622 42.059 0.081 0.000 0.922 134 L HN 0.325 nan 8.230 nan 0.000 0.443 135 D N 0.724 121.185 120.400 0.102 0.000 2.084 135 D HA -0.184 4.457 4.640 0.002 0.000 0.194 135 D C 2.067 178.412 176.300 0.073 0.000 0.990 135 D CA 1.563 55.609 54.000 0.078 0.000 0.826 135 D CB 0.324 41.163 40.800 0.066 0.000 0.971 135 D HN 0.248 nan 8.370 nan 0.000 0.453 136 A N -0.022 122.851 122.820 0.087 0.000 2.121 136 A HA -0.056 4.265 4.320 0.002 0.000 0.218 136 A C 2.159 179.796 177.584 0.089 0.000 1.154 136 A CA 1.017 53.101 52.037 0.079 0.000 0.679 136 A CB -0.108 18.939 19.000 0.077 0.000 0.795 136 A HN 0.211 nan 8.150 nan 0.000 0.458 137 R N -1.536 119.042 120.500 0.129 0.000 2.539 137 R HA 0.036 4.378 4.340 0.002 0.000 0.342 137 R C 1.449 177.852 176.300 0.171 0.000 0.941 137 R CA 0.742 56.943 56.100 0.168 0.000 1.146 137 R CB 0.397 30.824 30.300 0.212 0.000 1.541 137 R HN 0.520 nan 8.270 nan 0.000 0.525 138 S N -1.059 114.649 115.700 0.014 0.000 2.603 138 S HA 0.012 4.483 4.470 0.002 0.000 0.229 138 S C 1.456 175.983 174.600 -0.121 0.000 0.972 138 S CA 0.710 58.769 58.200 -0.234 0.000 0.935 138 S CB 0.547 63.532 63.200 -0.358 0.000 0.769 138 S HN 0.349 nan 8.310 nan 0.000 0.536 139 G N 0.098 108.886 108.800 -0.019 0.000 2.595 139 G HA2 0.211 4.172 3.960 0.002 0.000 0.213 139 G HA3 0.211 4.172 3.960 0.002 0.000 0.213 139 G C 0.639 175.538 174.900 -0.002 0.000 1.141 139 G CA -0.270 44.827 45.100 -0.005 0.000 0.806 139 G HN 0.487 nan 8.290 nan 0.000 0.530 140 Q N 0.197 120.005 119.800 0.013 0.000 2.527 140 Q HA 0.274 4.615 4.340 0.002 0.000 0.189 140 Q C 1.535 177.538 176.000 0.005 0.000 1.116 140 Q CA -0.038 55.773 55.803 0.014 0.000 1.169 140 Q CB 0.528 29.282 28.738 0.025 0.000 1.211 140 Q HN 0.087 nan 8.270 nan 0.000 0.649 141 E N 0.589 120.793 120.200 0.006 0.000 2.060 141 E HA -0.027 4.324 4.350 0.002 0.000 0.189 141 E C -0.324 176.280 176.600 0.007 0.000 0.974 141 E CA 0.818 57.218 56.400 0.000 0.000 0.808 141 E CB 0.095 29.795 29.700 0.000 0.000 0.768 141 E HN 0.473 nan 8.360 nan 0.000 0.453 142 E N 0.570 120.779 120.200 0.016 0.000 2.200 142 E HA 0.275 4.627 4.350 0.002 0.000 0.283 142 E C -0.959 175.680 176.600 0.066 0.000 1.015 142 E CA -0.376 56.035 56.400 0.019 0.000 0.819 142 E CB 1.023 30.718 29.700 -0.008 0.000 1.081 142 E HN -0.046 nan 8.360 nan 0.000 0.397 143 F N 2.860 122.743 119.950 -0.112 0.000 2.460 143 F HA 0.158 4.687 4.527 0.002 0.000 0.341 143 F C -0.419 175.314 175.800 -0.111 0.000 1.130 143 F CA -0.976 56.942 58.000 -0.137 0.000 0.962 143 F CB 1.156 40.019 39.000 -0.228 0.000 1.171 143 F HN 0.177 nan 8.300 nan 0.000 0.436 144 D N 5.414 125.493 120.400 -0.535 0.000 2.396 144 D HA 0.164 4.806 4.640 0.002 0.000 0.225 144 D C 0.939 176.971 176.300 -0.446 0.000 1.121 144 D CA 0.023 53.807 54.000 -0.359 0.000 0.853 144 D CB 1.705 42.354 40.800 -0.251 0.000 1.043 144 D HN 0.420 nan 8.370 nan 0.000 0.500 145 V N 3.800 123.600 119.914 -0.191 0.000 2.594 145 V HA -0.196 3.926 4.120 0.002 0.000 0.253 145 V C 2.126 178.232 176.094 0.020 0.000 1.069 145 V CA 1.088 63.380 62.300 -0.014 0.000 1.082 145 V CB -0.113 31.763 31.823 0.088 0.000 0.680 145 V HN 0.486 nan 8.190 nan 0.000 0.469 146 V N -0.448 119.438 119.914 -0.047 0.000 2.284 146 V HA -0.116 4.006 4.120 0.002 0.000 0.236 146 V C 2.474 178.529 176.094 -0.064 0.000 1.044 146 V CA 1.812 64.095 62.300 -0.028 0.000 1.019 146 V CB -0.718 31.097 31.823 -0.014 0.000 0.657 146 V HN 0.356 nan 8.190 nan 0.000 0.465 147 R N 0.095 120.535 120.500 -0.100 0.000 2.105 147 R HA -0.184 4.158 4.340 0.002 0.000 0.239 147 R C 1.619 177.842 176.300 -0.130 0.000 1.135 147 R CA 1.954 57.994 56.100 -0.099 0.000 0.967 147 R CB -0.270 29.969 30.300 -0.101 0.000 0.861 147 R HN 0.551 nan 8.270 nan 0.000 0.442 148 D N -1.776 118.473 120.400 -0.252 0.000 2.360 148 D HA -0.030 4.611 4.640 0.002 0.000 0.210 148 D C 0.484 176.731 176.300 -0.088 0.000 1.047 148 D CA 0.532 54.344 54.000 -0.313 0.000 0.854 148 D CB 0.439 40.762 40.800 -0.796 0.000 0.936 148 D HN 0.222 nan 8.370 nan 0.000 0.514 149 Y N 0.463 120.647 120.300 -0.194 0.000 3.312 149 Y HA 0.362 4.913 4.550 0.001 0.000 0.180 149 Y C 1.917 177.809 175.900 -0.013 0.000 0.891 149 Y CA 0.542 58.630 58.100 -0.020 0.000 1.762 149 Y CB -0.394 38.115 38.460 0.082 0.000 1.441 149 Y HN -0.166 nan 8.280 nan 0.000 0.362 150 A N 0.629 123.427 122.820 -0.037 0.000 1.972 150 A HA -0.140 4.181 4.320 0.002 0.000 0.219 150 A C 1.905 179.405 177.584 -0.140 0.000 1.169 150 A CA 1.989 53.930 52.037 -0.159 0.000 0.635 150 A CB -0.667 18.296 19.000 -0.062 0.000 0.810 150 A HN 0.658 nan 8.150 nan 0.000 0.446 151 E N -0.907 119.238 120.200 -0.091 0.000 2.150 151 E HA -0.112 4.240 4.350 0.002 0.000 0.193 151 E C 1.853 178.414 176.600 -0.064 0.000 0.985 151 E CA 0.731 57.081 56.400 -0.083 0.000 0.814 151 E CB -0.233 29.434 29.700 -0.054 0.000 0.752 151 E HN 0.614 nan 8.360 nan 0.000 0.466 152 G N -0.119 108.648 108.800 -0.056 0.000 2.920 152 G HA2 -0.009 3.952 3.960 0.002 0.000 0.208 152 G HA3 -0.009 3.952 3.960 0.002 0.000 0.208 152 G C 1.252 176.121 174.900 -0.051 0.000 1.159 152 G CA -0.058 45.023 45.100 -0.032 0.000 0.784 152 G HN 0.086 nan 8.290 nan 0.000 0.535 153 I N 0.307 120.819 120.570 -0.097 0.000 2.681 153 I HA 0.093 4.264 4.170 0.002 0.000 0.247 153 I C -0.510 175.568 176.117 -0.066 0.000 1.091 153 I CA -0.125 61.111 61.300 -0.106 0.000 1.442 153 I CB -0.122 37.761 38.000 -0.195 0.000 1.219 153 I HN -0.061 nan 8.210 nan 0.000 0.451 154 P HA -0.177 nan 4.420 nan 0.000 0.216 154 P C 1.688 178.982 177.300 -0.011 0.000 1.150 154 P CA 1.405 64.479 63.100 -0.043 0.000 0.837 154 P CB 0.045 31.705 31.700 -0.066 0.000 0.786 155 M N -1.049 118.552 119.600 0.002 0.000 2.200 155 M HA -0.042 4.439 4.480 0.002 0.000 0.265 155 M C 2.129 178.446 176.300 0.027 0.000 1.066 155 M CA 1.560 56.882 55.300 0.036 0.000 1.127 155 M CB -0.752 31.894 32.600 0.076 0.000 1.379 155 M HN -0.353 nan 8.290 nan 0.000 0.420 156 R N 0.185 120.694 120.500 0.015 0.000 2.083 156 R HA -0.073 4.269 4.340 0.002 0.000 0.237 156 R C 1.978 178.278 176.300 0.001 0.000 1.137 156 R CA 2.098 58.205 56.100 0.012 0.000 0.951 156 R CB -0.885 29.419 30.300 0.005 0.000 0.851 156 R HN 0.428 nan 8.270 nan 0.000 0.434 157 A N 0.454 123.270 122.820 -0.006 0.000 1.865 157 A HA -0.143 4.178 4.320 0.002 0.000 0.217 157 A C 2.324 179.902 177.584 -0.011 0.000 1.191 157 A CA 1.821 53.853 52.037 -0.008 0.000 0.623 157 A CB -0.697 18.300 19.000 -0.004 0.000 0.826 157 A HN 0.385 nan 8.150 nan 0.000 0.444 158 I N -0.337 120.233 120.570 -0.000 0.000 2.226 158 I HA -0.227 3.944 4.170 0.002 0.000 0.245 158 I C 2.634 178.722 176.117 -0.048 0.000 1.100 158 I CA 1.490 62.786 61.300 -0.006 0.000 1.374 158 I CB -0.238 37.769 38.000 0.011 0.000 1.057 158 I HN 0.226 nan 8.210 nan 0.000 0.413 159 S N 0.417 116.090 115.700 -0.044 0.000 2.419 159 S HA -0.130 4.342 4.470 0.002 0.000 0.233 159 S C 2.140 176.715 174.600 -0.041 0.000 1.016 159 S CA 1.213 59.381 58.200 -0.054 0.000 0.974 159 S CB -0.214 62.986 63.200 0.000 0.000 0.786 159 S HN 0.546 nan 8.310 nan 0.000 0.492 160 A N 1.150 123.951 122.820 -0.032 0.000 1.897 160 A HA 0.052 4.374 4.320 0.002 0.000 0.215 160 A C 2.056 179.607 177.584 -0.055 0.000 1.181 160 A CA 1.072 53.088 52.037 -0.034 0.000 0.620 160 A CB -0.676 18.308 19.000 -0.026 0.000 0.821 160 A HN 0.442 nan 8.150 nan 0.000 0.443 161 L N -0.322 120.859 121.223 -0.071 0.000 2.127 161 L HA -0.082 4.260 4.340 0.002 0.000 0.211 161 L C 1.804 178.611 176.870 -0.106 0.000 1.089 161 L CA 1.747 56.521 54.840 -0.110 0.000 0.757 161 L CB -0.225 41.746 42.059 -0.146 0.000 0.899 161 L HN 0.385 nan 8.230 nan 0.000 0.434 162 L N -0.660 120.509 121.223 -0.091 0.000 2.607 162 L HA 0.104 4.446 4.340 0.002 0.000 0.228 162 L C 0.366 177.194 176.870 -0.070 0.000 1.123 162 L CA -0.198 54.587 54.840 -0.092 0.000 0.890 162 L CB -0.232 41.751 42.059 -0.127 0.000 1.103 162 L HN 0.125 nan 8.230 nan 0.000 0.468 163 K N 0.538 120.904 120.400 -0.056 0.000 3.419 163 K HA -0.135 4.186 4.320 0.002 0.000 0.272 163 K C -0.732 175.855 176.600 -0.022 0.000 0.973 163 K CA 0.208 56.474 56.287 -0.035 0.000 0.749 163 K CB -2.161 30.320 32.500 -0.031 0.000 1.403 163 K HN 0.107 nan 8.250 nan 0.000 0.456 164 V N 1.894 121.798 119.914 -0.017 0.000 2.459 164 V HA 0.327 4.448 4.120 0.002 0.000 0.295 164 V C -1.429 174.688 176.094 0.038 0.000 1.029 164 V CA -1.669 60.643 62.300 0.020 0.000 0.874 164 V CB 1.726 33.561 31.823 0.020 0.000 0.985 164 V HN 0.213 nan 8.190 nan 0.000 0.438 165 P HA 0.111 nan 4.420 nan 0.000 0.269 165 P C 0.556 177.888 177.300 0.053 0.000 1.209 165 P CA -0.093 63.031 63.100 0.039 0.000 0.776 165 P CB 1.064 32.783 31.700 0.031 0.000 0.876 166 A N 2.312 125.156 122.820 0.040 0.000 2.076 166 A HA -0.206 4.115 4.320 0.002 0.000 0.220 166 A C 2.134 179.744 177.584 0.044 0.000 1.160 166 A CA 1.700 53.763 52.037 0.043 0.000 0.653 166 A CB -1.099 17.920 19.000 0.031 0.000 0.801 166 A HN 0.695 nan 8.150 nan 0.000 0.455 167 E N -0.890 119.330 120.200 0.034 0.000 2.265 167 E HA -0.163 4.188 4.350 0.002 0.000 0.196 167 E C 1.170 177.781 176.600 0.019 0.000 0.996 167 E CA 1.344 57.757 56.400 0.022 0.000 0.832 167 E CB -0.252 29.454 29.700 0.011 0.000 0.756 167 E HN 0.629 nan 8.360 nan 0.000 0.491 168 C N 1.225 120.553 119.300 0.046 0.000 2.697 168 C HA 0.118 4.580 4.460 0.002 0.000 0.267 168 C C 1.493 176.548 174.990 0.108 0.000 1.278 168 C CA -0.554 58.487 59.018 0.039 0.000 1.708 168 C CB -0.805 27.001 27.740 0.111 0.000 1.860 168 C HN 0.432 nan 8.230 nan 0.000 0.589 169 D N 1.344 121.813 120.400 0.115 0.000 2.117 169 D HA -0.142 4.499 4.640 0.002 0.000 0.197 169 D C 2.315 178.687 176.300 0.119 0.000 0.987 169 D CA 1.133 55.218 54.000 0.142 0.000 0.829 169 D CB -0.250 40.603 40.800 0.088 0.000 0.961 169 D HN 0.493 nan 8.370 nan 0.000 0.460 170 E N 1.024 121.260 120.200 0.060 0.000 2.150 170 E HA -0.162 4.190 4.350 0.002 0.000 0.193 170 E C 1.609 178.228 176.600 0.032 0.000 0.985 170 E CA 0.865 57.291 56.400 0.043 0.000 0.814 170 E CB 0.142 29.854 29.700 0.020 0.000 0.752 170 E HN 0.183 nan 8.360 nan 0.000 0.466 171 K N -0.584 119.796 120.400 -0.034 0.000 2.025 171 K HA -0.064 4.258 4.320 0.002 0.000 0.207 171 K C 2.153 178.713 176.600 -0.067 0.000 1.049 171 K CA 1.435 57.651 56.287 -0.119 0.000 0.933 171 K CB -0.248 32.074 32.500 -0.298 0.000 0.714 171 K HN 0.102 nan 8.250 nan 0.000 0.438 172 F N 0.879 120.878 119.950 0.082 0.000 2.234 172 F HA -0.100 4.430 4.527 0.004 0.000 0.299 172 F C 2.625 178.542 175.800 0.194 0.000 1.087 172 F CA 0.692 58.779 58.000 0.146 0.000 1.340 172 F CB 0.054 39.106 39.000 0.086 0.000 1.031 172 F HN -0.013 nan 8.300 nan 0.000 0.500 173 R N 0.758 121.423 120.500 0.276 0.000 2.081 173 R HA -0.133 4.208 4.340 0.002 0.000 0.235 173 R C 2.326 178.721 176.300 0.157 0.000 1.131 173 R CA 1.304 57.510 56.100 0.178 0.000 0.960 173 R CB -0.222 30.140 30.300 0.103 0.000 0.856 173 R HN 0.216 nan 8.270 nan 0.000 0.436 174 R N -0.572 120.016 120.500 0.147 0.000 2.081 174 R HA -0.172 4.170 4.340 0.002 0.000 0.235 174 R C 2.237 178.632 176.300 0.159 0.000 1.131 174 R CA 1.802 57.976 56.100 0.123 0.000 0.960 174 R CB -0.481 29.875 30.300 0.093 0.000 0.856 174 R HN 0.235 nan 8.270 nan 0.000 0.436 175 F N 0.821 120.823 119.950 0.088 0.000 2.134 175 F HA -0.070 4.458 4.527 0.001 0.000 0.299 175 F C 2.096 177.980 175.800 0.140 0.000 1.097 175 F CA 1.700 59.768 58.000 0.114 0.000 1.264 175 F CB -0.713 38.380 39.000 0.155 0.000 1.001 175 F HN -0.021 nan 8.300 nan 0.000 0.479 176 G N -0.888 107.944 108.800 0.053 0.000 2.421 176 G HA2 -0.318 3.643 3.960 0.002 0.000 0.216 176 G HA3 -0.318 3.643 3.960 0.002 0.000 0.216 176 G C 1.805 176.676 174.900 -0.049 0.000 1.171 176 G CA 1.000 46.074 45.100 -0.044 0.000 0.775 176 G HN 0.470 nan 8.290 nan 0.000 0.543 177 S N 0.574 116.295 115.700 0.034 0.000 2.383 177 S HA 0.125 4.596 4.470 0.002 0.000 0.227 177 S C 2.702 177.346 174.600 0.073 0.000 1.026 177 S CA 1.504 59.764 58.200 0.100 0.000 0.981 177 S CB -0.421 62.848 63.200 0.114 0.000 0.818 177 S HN 0.535 nan 8.310 nan 0.000 0.472 178 A N 0.556 123.376 122.820 -0.000 0.000 1.898 178 A HA -0.029 4.292 4.320 0.002 0.000 0.216 178 A C 2.363 179.906 177.584 -0.068 0.000 1.181 178 A CA 2.160 54.186 52.037 -0.017 0.000 0.620 178 A CB -1.524 17.473 19.000 -0.006 0.000 0.819 178 A HN 0.563 nan 8.150 nan 0.000 0.442 179 T N 0.323 114.748 114.554 -0.214 0.000 2.746 179 T HA -0.034 4.318 4.350 0.002 0.000 0.267 179 T C 2.234 176.902 174.700 -0.054 0.000 1.039 179 T CA 1.609 63.571 62.100 -0.229 0.000 1.142 179 T CB -0.468 68.075 68.868 -0.543 0.000 0.866 179 T HN 0.594 nan 8.240 nan 0.000 0.444 180 A N 1.760 124.586 122.820 0.010 0.000 1.908 180 A HA -0.160 4.162 4.320 0.002 0.000 0.218 180 A C 2.378 180.042 177.584 0.133 0.000 1.181 180 A CA 1.617 53.734 52.037 0.134 0.000 0.627 180 A CB -0.488 18.674 19.000 0.270 0.000 0.818 180 A HN 0.435 nan 8.150 nan 0.000 0.445 181 R N -0.720 119.832 120.500 0.087 0.000 2.073 181 R HA 0.021 4.362 4.340 0.002 0.000 0.229 181 R C 2.471 178.787 176.300 0.025 0.000 1.120 181 R CA 1.072 57.172 56.100 0.001 0.000 0.967 181 R CB -0.442 29.819 30.300 -0.065 0.000 0.862 181 R HN 0.496 nan 8.270 nan 0.000 0.436 182 A N 1.208 124.043 122.820 0.025 0.000 1.972 182 A HA -0.112 4.209 4.320 0.002 0.000 0.219 182 A C 2.085 179.711 177.584 0.070 0.000 1.169 182 A CA 1.118 53.174 52.037 0.031 0.000 0.635 182 A CB -0.485 18.521 19.000 0.010 0.000 0.810 182 A HN 0.191 nan 8.150 nan 0.000 0.446 183 L N -0.799 120.485 121.223 0.102 0.000 2.275 183 L HA -0.081 4.260 4.340 0.002 0.000 0.215 183 L C 2.570 179.611 176.870 0.285 0.000 1.119 183 L CA 0.701 55.660 54.840 0.199 0.000 0.790 183 L CB -0.459 41.722 42.059 0.204 0.000 0.919 183 L HN 0.495 nan 8.230 nan 0.000 0.443 184 G N -0.535 108.374 108.800 0.181 0.000 2.534 184 G HA2 -0.039 3.923 3.960 0.002 0.000 0.217 184 G HA3 -0.039 3.923 3.960 0.002 0.000 0.217 184 G C 0.731 175.746 174.900 0.190 0.000 1.128 184 G CA -0.146 45.053 45.100 0.164 0.000 0.784 184 G HN 0.100 nan 8.290 nan 0.000 0.542 185 V N 1.233 121.254 119.914 0.178 0.000 2.485 185 V HA 0.446 4.568 4.120 0.002 0.000 0.287 185 V C 1.569 177.808 176.094 0.240 0.000 1.022 185 V CA 1.222 63.605 62.300 0.138 0.000 1.067 185 V CB 0.294 32.159 31.823 0.070 0.000 0.967 185 V HN 0.718 nan 8.190 nan 0.000 0.479 186 G N 4.075 113.004 108.800 0.215 0.000 2.179 186 G HA2 -0.218 3.743 3.960 0.002 0.000 0.260 186 G HA3 -0.218 3.743 3.960 0.002 0.000 0.260 186 G C 0.526 175.695 174.900 0.448 0.000 0.977 186 G CA 0.386 45.669 45.100 0.306 0.000 0.641 186 G HN 0.588 nan 8.290 nan 0.000 0.533 187 L N -0.036 121.370 121.223 0.306 0.000 2.588 187 L HA 0.549 4.890 4.340 0.002 0.000 0.194 187 L C 1.309 178.202 176.870 0.038 0.000 1.070 187 L CA 1.842 56.718 54.840 0.060 0.000 0.852 187 L CB 0.255 42.178 42.059 -0.227 0.000 1.199 187 L HN 0.654 nan 8.230 nan 0.000 0.486 188 V N -2.823 117.144 119.914 0.088 0.000 2.667 188 V HA 0.502 4.623 4.120 0.002 0.000 0.308 188 V C -1.700 174.423 176.094 0.049 0.000 1.048 188 V CA -1.404 60.972 62.300 0.128 0.000 0.928 188 V CB 1.132 33.096 31.823 0.236 0.000 1.004 188 V HN 0.001 nan 8.190 nan 0.000 0.444 189 P HA -0.030 nan 4.420 nan 0.000 0.216 189 P C 0.295 177.442 177.300 -0.255 0.000 1.153 189 P CA 1.424 64.425 63.100 -0.165 0.000 0.858 189 P CB 0.089 31.653 31.700 -0.226 0.000 0.789 190 R N -0.844 119.421 120.500 -0.393 0.000 2.718 190 R HA 0.300 4.641 4.340 0.002 0.000 0.266 190 R C -1.292 174.822 176.300 -0.309 0.000 1.776 190 R CA -0.441 55.369 56.100 -0.483 0.000 1.567 190 R CB 1.286 31.016 30.300 -0.951 0.000 1.336 190 R HN -0.121 nan 8.270 nan 0.000 0.619 191 V N 3.148 122.970 119.914 -0.154 0.000 2.479 191 V HA -0.031 4.090 4.120 0.002 0.000 0.281 191 V C 0.834 176.875 176.094 -0.089 0.000 1.031 191 V CA -0.009 62.235 62.300 -0.093 0.000 1.038 191 V CB 0.677 32.472 31.823 -0.048 0.000 0.981 191 V HN 0.582 nan 8.190 nan 0.000 0.478 192 D N 3.649 124.012 120.400 -0.062 0.000 3.134 192 D HA 0.287 4.929 4.640 0.002 0.000 0.248 192 D C -0.033 176.266 176.300 -0.000 0.000 1.273 192 D CA -0.184 53.805 54.000 -0.018 0.000 0.904 192 D CB 0.646 41.493 40.800 0.078 0.000 1.089 192 D HN 0.599 nan 8.370 nan 0.000 0.478 193 E N 0.075 120.265 120.200 -0.017 0.000 2.388 193 E HA 0.162 4.513 4.350 0.002 0.000 0.282 193 E C -1.430 175.165 176.600 -0.008 0.000 1.026 193 E CA -0.598 55.801 56.400 -0.002 0.000 0.820 193 E CB 1.102 30.806 29.700 0.006 0.000 1.226 193 E HN 0.079 nan 8.360 nan 0.000 0.432 194 E N 1.731 121.930 120.200 -0.001 0.000 2.480 194 E HA 0.045 4.396 4.350 0.002 0.000 0.258 194 E C 0.379 176.980 176.600 0.002 0.000 0.984 194 E CA 0.754 57.153 56.400 -0.002 0.000 0.930 194 E CB 0.575 30.277 29.700 0.003 0.000 0.936 194 E HN 0.550 nan 8.360 nan 0.000 0.466 195 T N 3.685 118.238 114.554 -0.001 0.000 2.685 195 T HA -0.205 4.146 4.350 0.002 0.000 0.268 195 T C 1.494 176.200 174.700 0.009 0.000 1.034 195 T CA 1.114 63.216 62.100 0.003 0.000 1.149 195 T CB 0.045 68.913 68.868 -0.001 0.000 0.860 195 T HN 0.342 nan 8.240 nan 0.000 0.449 196 K N 0.531 120.936 120.400 0.008 0.000 2.097 196 K HA -0.026 4.296 4.320 0.002 0.000 0.205 196 K C 2.574 179.185 176.600 0.018 0.000 1.050 196 K CA 1.212 57.506 56.287 0.012 0.000 0.938 196 K CB -0.520 31.986 32.500 0.009 0.000 0.718 196 K HN 0.366 nan 8.250 nan 0.000 0.442 197 T N 2.430 116.994 114.554 0.018 0.000 2.737 197 T HA -0.053 4.298 4.350 0.002 0.000 0.265 197 T C 2.063 176.782 174.700 0.030 0.000 1.038 197 T CA 0.804 62.919 62.100 0.024 0.000 1.144 197 T CB -0.206 68.676 68.868 0.023 0.000 0.866 197 T HN 0.086 nan 8.240 nan 0.000 0.434 198 L N 0.814 122.053 121.223 0.025 0.000 1.990 198 L HA -0.134 4.207 4.340 0.002 0.000 0.213 198 L C 2.709 179.602 176.870 0.038 0.000 1.072 198 L CA 1.227 56.084 54.840 0.027 0.000 0.755 198 L CB -0.807 41.262 42.059 0.016 0.000 0.889 198 L HN 0.153 nan 8.230 nan 0.000 0.432 199 V N -0.061 119.874 119.914 0.034 0.000 2.343 199 V HA -0.294 3.828 4.120 0.002 0.000 0.247 199 V C 2.720 178.849 176.094 0.058 0.000 1.051 199 V CA 1.769 64.095 62.300 0.043 0.000 1.036 199 V CB -0.820 31.021 31.823 0.030 0.000 0.654 199 V HN 0.496 nan 8.190 nan 0.000 0.451 200 A N -0.185 122.665 122.820 0.049 0.000 1.877 200 A HA -0.206 4.116 4.320 0.002 0.000 0.216 200 A C 2.542 180.170 177.584 0.073 0.000 1.186 200 A CA 2.500 54.568 52.037 0.051 0.000 0.620 200 A CB -1.095 17.926 19.000 0.036 0.000 0.822 200 A HN 0.605 nan 8.150 nan 0.000 0.443 201 S N -0.488 115.261 115.700 0.082 0.000 2.382 201 S HA -0.011 4.460 4.470 0.002 0.000 0.228 201 S C 2.005 176.745 174.600 0.232 0.000 1.027 201 S CA 1.750 60.024 58.200 0.123 0.000 0.991 201 S CB -0.728 62.533 63.200 0.102 0.000 0.823 201 S HN 0.275 nan 8.310 nan 0.000 0.469 202 V N 1.496 121.531 119.914 0.201 0.000 2.295 202 V HA -0.178 3.944 4.120 0.002 0.000 0.246 202 V C 2.803 179.094 176.094 0.328 0.000 1.049 202 V CA 2.250 64.736 62.300 0.309 0.000 1.024 202 V CB -1.118 30.798 31.823 0.155 0.000 0.648 202 V HN 0.610 nan 8.190 nan 0.000 0.447 203 T N -0.697 113.962 114.554 0.176 0.000 2.674 203 T HA -0.244 4.107 4.350 0.002 0.000 0.265 203 T C 1.899 176.644 174.700 0.077 0.000 1.039 203 T CA 1.844 64.013 62.100 0.116 0.000 1.150 203 T CB -0.251 68.662 68.868 0.074 0.000 0.864 203 T HN 0.564 nan 8.240 nan 0.000 0.427 204 E N 0.369 120.604 120.200 0.058 0.000 2.058 204 E HA -0.142 4.210 4.350 0.002 0.000 0.194 204 E C 2.482 179.025 176.600 -0.096 0.000 0.997 204 E CA 1.229 57.623 56.400 -0.010 0.000 0.801 204 E CB -0.460 29.233 29.700 -0.013 0.000 0.746 204 E HN 0.517 nan 8.360 nan 0.000 0.450 205 G N 1.401 110.169 108.800 -0.054 0.000 2.446 205 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 205 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 205 G C 1.632 176.180 174.900 -0.587 0.000 1.168 205 G CA 0.757 45.604 45.100 -0.421 0.000 0.771 205 G HN 0.212 nan 8.290 nan 0.000 0.551 206 L N 0.627 121.676 121.223 -0.290 0.000 2.131 206 L HA -0.084 4.258 4.340 0.002 0.000 0.210 206 L C 3.399 180.252 176.870 -0.027 0.000 1.092 206 L CA 0.901 55.671 54.840 -0.118 0.000 0.759 206 L CB -0.398 41.710 42.059 0.081 0.000 0.903 206 L HN 0.338 nan 8.230 nan 0.000 0.435 207 A N 0.082 122.890 122.820 -0.019 0.000 1.855 207 A HA -0.176 4.145 4.320 0.002 0.000 0.215 207 A C 2.268 179.722 177.584 -0.217 0.000 1.191 207 A CA 1.249 53.304 52.037 0.030 0.000 0.613 207 A CB -0.697 18.315 19.000 0.020 0.000 0.829 207 A HN 0.305 nan 8.150 nan 0.000 0.442 208 L N -1.059 120.017 121.223 -0.246 0.000 2.013 208 L HA -0.207 4.135 4.340 0.002 0.000 0.212 208 L C 2.623 179.440 176.870 -0.089 0.000 1.073 208 L CA 1.661 56.331 54.840 -0.285 0.000 0.753 208 L CB -0.479 41.238 42.059 -0.569 0.000 0.890 208 L HN 0.477 nan 8.230 nan 0.000 0.432 209 L N 0.010 121.241 121.223 0.014 0.000 2.042 209 L HA -0.262 4.080 4.340 0.002 0.000 0.210 209 L C 2.631 179.516 176.870 0.025 0.000 1.076 209 L CA 2.393 57.286 54.840 0.088 0.000 0.749 209 L CB -0.896 41.166 42.059 0.005 0.000 0.893 209 L HN 0.481 nan 8.230 nan 0.000 0.432 210 H N -1.539 117.537 119.070 0.010 0.000 2.352 210 H HA -0.039 4.518 4.556 0.003 0.000 0.299 210 H C 1.964 177.298 175.328 0.011 0.000 1.097 210 H CA 1.733 57.784 56.048 0.005 0.000 1.311 210 H CB -1.186 28.574 29.762 -0.003 0.000 1.377 210 H HN 0.276 nan 8.280 nan 0.000 0.504 211 G N 0.501 108.947 108.800 -0.589 0.000 2.422 211 G HA2 -0.192 3.770 3.960 0.002 0.000 0.218 211 G HA3 -0.192 3.770 3.960 0.002 0.000 0.218 211 G C 1.848 176.699 174.900 -0.081 0.000 1.146 211 G CA 1.188 46.089 45.100 -0.332 0.000 0.769 211 G HN 0.417 nan 8.290 nan 0.000 0.547 212 V N 0.930 120.824 119.914 -0.034 0.000 2.307 212 V HA -0.105 4.017 4.120 0.002 0.000 0.245 212 V C 2.907 179.007 176.094 0.010 0.000 1.045 212 V CA 1.412 63.722 62.300 0.016 0.000 1.024 212 V CB -0.400 31.455 31.823 0.052 0.000 0.651 212 V HN 0.341 nan 8.190 nan 0.000 0.449 213 L N -0.328 120.907 121.223 0.020 0.000 2.056 213 L HA -0.159 4.183 4.340 0.002 0.000 0.207 213 L C 2.347 179.239 176.870 0.036 0.000 1.078 213 L CA 1.492 56.348 54.840 0.026 0.000 0.749 213 L CB -0.755 41.327 42.059 0.039 0.000 0.901 213 L HN 0.342 nan 8.230 nan 0.000 0.433 214 D N -0.323 120.114 120.400 0.062 0.000 2.144 214 D HA -0.183 4.458 4.640 0.002 0.000 0.200 214 D C 2.122 178.444 176.300 0.036 0.000 0.978 214 D CA 0.814 54.852 54.000 0.063 0.000 0.833 214 D CB -0.031 40.836 40.800 0.112 0.000 0.961 214 D HN 0.266 nan 8.370 nan 0.000 0.470 215 E N 0.792 121.007 120.200 0.025 0.000 2.153 215 E HA -0.178 4.174 4.350 0.002 0.000 0.194 215 E C 1.966 178.571 176.600 0.009 0.000 0.988 215 E CA 0.646 57.054 56.400 0.014 0.000 0.811 215 E CB 0.199 29.903 29.700 0.007 0.000 0.746 215 E HN -0.019 nan 8.360 nan 0.000 0.466 216 R N 0.728 121.233 120.500 0.008 0.000 2.153 216 R HA 0.047 4.389 4.340 0.002 0.000 0.218 216 R C 2.227 178.528 176.300 0.003 0.000 1.072 216 R CA 1.062 57.163 56.100 0.001 0.000 0.990 216 R CB -0.124 30.173 30.300 -0.004 0.000 0.889 216 R HN 0.049 nan 8.270 nan 0.000 0.452 217 R N -0.719 119.786 120.500 0.008 0.000 2.115 217 R HA -0.008 4.333 4.340 0.002 0.000 0.230 217 R C 2.279 178.582 176.300 0.006 0.000 1.111 217 R CA 1.425 57.529 56.100 0.007 0.000 0.976 217 R CB -0.230 30.076 30.300 0.011 0.000 0.870 217 R HN 0.137 nan 8.270 nan 0.000 0.445 218 R N 0.650 121.155 120.500 0.008 0.000 2.062 218 R HA -0.010 4.331 4.340 0.002 0.000 0.229 218 R C 0.027 176.329 176.300 0.003 0.000 1.128 218 R CA 1.178 57.282 56.100 0.007 0.000 0.960 218 R CB 0.257 30.563 30.300 0.010 0.000 0.855 218 R HN 0.095 nan 8.270 nan 0.000 0.432 219 N N 1.622 120.323 118.700 0.002 0.000 2.918 219 N HA 0.248 4.990 4.740 0.002 0.000 0.270 219 N C -2.652 172.856 175.510 -0.003 0.000 1.536 219 N CA -1.306 51.744 53.050 -0.001 0.000 0.877 219 N CB 1.582 40.069 38.487 -0.000 0.000 1.190 219 N HN 0.233 nan 8.380 nan 0.000 0.492 220 P HA 0.180 nan 4.420 nan 0.000 0.272 220 P C -0.157 177.138 177.300 -0.009 0.000 1.223 220 P CA -0.076 63.020 63.100 -0.007 0.000 0.784 220 P CB 1.437 33.133 31.700 -0.006 0.000 0.923 221 L N 0.870 122.086 121.223 -0.012 0.000 2.354 221 L HA 0.438 4.780 4.340 0.002 0.000 0.264 221 L C 0.683 177.543 176.870 -0.017 0.000 1.008 221 L CA -1.014 53.817 54.840 -0.015 0.000 0.819 221 L CB 2.017 44.066 42.059 -0.018 0.000 1.339 221 L HN 0.306 nan 8.230 nan 0.000 0.420 222 E N 1.429 121.619 120.200 -0.017 0.000 2.331 222 E HA 0.154 4.506 4.350 0.002 0.000 0.272 222 E C -0.562 176.024 176.600 -0.024 0.000 1.036 222 E CA -0.225 56.165 56.400 -0.018 0.000 0.864 222 E CB 0.460 30.151 29.700 -0.015 0.000 1.035 222 E HN 0.490 nan 8.360 nan 0.000 0.408 223 N N 2.774 121.458 118.700 -0.026 0.000 2.727 223 N HA -0.232 4.509 4.740 0.002 0.000 0.251 223 N C -1.468 174.016 175.510 -0.044 0.000 1.040 223 N CA 1.188 54.218 53.050 -0.033 0.000 0.712 223 N CB -0.975 37.493 38.487 -0.032 0.000 0.912 223 N HN 0.531 nan 8.380 nan 0.000 0.545 224 D N -1.513 118.861 120.400 -0.043 0.000 2.896 224 D HA 0.464 5.105 4.640 0.002 0.000 0.241 224 D C 1.123 177.391 176.300 -0.054 0.000 1.188 224 D CA -0.779 53.191 54.000 -0.051 0.000 0.879 224 D CB 1.587 42.364 40.800 -0.039 0.000 1.553 224 D HN -0.176 nan 8.370 nan 0.000 0.515 225 V N 3.669 123.538 119.914 -0.075 0.000 2.295 225 V HA -0.196 3.926 4.120 0.002 0.000 0.246 225 V C 2.371 178.441 176.094 -0.039 0.000 1.049 225 V CA 1.326 63.583 62.300 -0.072 0.000 1.024 225 V CB -0.701 31.051 31.823 -0.119 0.000 0.648 225 V HN 0.670 nan 8.190 nan 0.000 0.447 226 L N -0.143 121.056 121.223 -0.040 0.000 2.046 226 L HA -0.174 4.168 4.340 0.002 0.000 0.208 226 L C 2.698 179.558 176.870 -0.017 0.000 1.077 226 L CA 2.063 56.888 54.840 -0.024 0.000 0.747 226 L CB -0.969 41.072 42.059 -0.031 0.000 0.896 226 L HN 0.380 nan 8.230 nan 0.000 0.432 227 T N -0.258 114.283 114.554 -0.021 0.000 2.746 227 T HA -0.201 4.151 4.350 0.002 0.000 0.267 227 T C 1.925 176.618 174.700 -0.012 0.000 1.039 227 T CA 1.404 63.496 62.100 -0.015 0.000 1.142 227 T CB -0.172 68.686 68.868 -0.016 0.000 0.866 227 T HN 0.244 nan 8.240 nan 0.000 0.444 228 M N 0.539 120.130 119.600 -0.015 0.000 2.108 228 M HA -0.023 4.458 4.480 0.002 0.000 0.261 228 M C 2.250 178.548 176.300 -0.004 0.000 1.066 228 M CA 1.599 56.892 55.300 -0.011 0.000 1.107 228 M CB -0.706 31.886 32.600 -0.015 0.000 1.356 228 M HN 0.191 nan 8.290 nan 0.000 0.406 229 L N 0.008 121.231 121.223 -0.001 0.000 2.056 229 L HA -0.195 4.146 4.340 0.002 0.000 0.207 229 L C 2.390 179.262 176.870 0.003 0.000 1.078 229 L CA 1.106 55.950 54.840 0.007 0.000 0.749 229 L CB -0.617 41.450 42.059 0.013 0.000 0.901 229 L HN 0.329 nan 8.230 nan 0.000 0.433 230 L N -0.830 120.393 121.223 0.000 0.000 2.093 230 L HA -0.216 4.125 4.340 0.002 0.000 0.208 230 L C 2.634 179.503 176.870 -0.001 0.000 1.085 230 L CA 1.240 56.080 54.840 0.000 0.000 0.755 230 L CB -0.451 41.608 42.059 -0.000 0.000 0.904 230 L HN 0.299 nan 8.230 nan 0.000 0.435 231 Q N -0.492 119.307 119.800 -0.002 0.000 2.224 231 Q HA -0.126 4.215 4.340 0.002 0.000 0.203 231 Q C 2.368 178.367 176.000 -0.001 0.000 0.970 231 Q CA 1.241 57.042 55.803 -0.002 0.000 0.865 231 Q CB -0.128 28.608 28.738 -0.004 0.000 0.922 231 Q HN 0.570 nan 8.270 nan 0.000 0.445 232 A N 1.023 123.843 122.820 -0.000 0.000 1.930 232 A HA -0.167 4.155 4.320 0.002 0.000 0.215 232 A C 1.979 179.563 177.584 0.001 0.000 1.176 232 A CA 1.019 53.057 52.037 0.001 0.000 0.632 232 A CB -0.253 18.750 19.000 0.003 0.000 0.819 232 A HN 0.270 nan 8.150 nan 0.000 0.445 233 E N 0.517 120.717 120.200 -0.000 0.000 2.106 233 E HA -0.121 4.230 4.350 0.002 0.000 0.192 233 E C 2.056 178.653 176.600 -0.005 0.000 0.984 233 E CA 1.161 57.559 56.400 -0.003 0.000 0.806 233 E CB -0.192 29.505 29.700 -0.004 0.000 0.750 233 E HN 0.469 nan 8.360 nan 0.000 0.458 234 A N 0.992 123.810 122.820 -0.003 0.000 1.929 234 A HA -0.067 4.255 4.320 0.002 0.000 0.216 234 A C 0.953 178.536 177.584 -0.003 0.000 1.176 234 A CA 0.895 52.930 52.037 -0.004 0.000 0.628 234 A CB -0.177 18.821 19.000 -0.003 0.000 0.816 234 A HN 0.193 nan 8.150 nan 0.000 0.444 235 D N -0.643 119.756 120.400 -0.001 0.000 2.414 235 D HA 0.432 5.073 4.640 0.002 0.000 0.251 235 D C 0.951 177.251 176.300 0.000 0.000 1.252 235 D CA 0.486 54.485 54.000 -0.000 0.000 0.999 235 D CB -0.197 40.603 40.800 0.000 0.000 1.093 235 D HN 0.249 nan 8.370 nan 0.000 0.515 236 G N -0.534 108.267 108.800 0.002 0.000 2.464 236 G HA2 0.024 3.985 3.960 0.002 0.000 0.231 236 G HA3 0.024 3.985 3.960 0.002 0.000 0.231 236 G C 0.340 175.242 174.900 0.004 0.000 1.267 236 G CA -0.158 44.943 45.100 0.003 0.000 0.863 236 G HN 0.324 nan 8.290 nan 0.000 0.559 237 S N 0.262 115.965 115.700 0.006 0.000 3.452 237 S HA -0.082 4.390 4.470 0.002 0.000 0.410 237 S C 1.452 176.058 174.600 0.010 0.000 1.076 237 S CA 0.547 58.752 58.200 0.008 0.000 1.538 237 S CB -0.251 62.956 63.200 0.012 0.000 1.006 237 S HN 0.739 nan 8.310 nan 0.000 0.576 238 R N 3.056 123.561 120.500 0.008 0.000 2.568 238 R HA 0.417 4.758 4.340 0.002 0.000 0.254 238 R C -1.081 175.226 176.300 0.011 0.000 0.925 238 R CA -0.125 55.981 56.100 0.009 0.000 1.025 238 R CB 0.399 30.702 30.300 0.006 0.000 1.428 238 R HN 0.524 nan 8.270 nan 0.000 0.573 239 L N 1.094 122.322 121.223 0.009 0.000 3.055 239 L HA 0.224 4.565 4.340 0.002 0.000 0.261 239 L C -1.170 175.698 176.870 -0.003 0.000 0.939 239 L CA -0.256 54.589 54.840 0.009 0.000 1.091 239 L CB 1.681 43.745 42.059 0.009 0.000 1.690 239 L HN 0.185 nan 8.230 nan 0.000 0.520 240 S N 1.646 117.338 115.700 -0.013 0.000 2.632 240 S HA 0.429 4.901 4.470 0.002 0.000 0.267 240 S C 0.935 175.502 174.600 -0.056 0.000 1.276 240 S CA 0.256 58.428 58.200 -0.047 0.000 0.998 240 S CB 1.286 64.432 63.200 -0.090 0.000 0.953 240 S HN 0.683 nan 8.310 nan 0.000 0.547 241 T N 1.323 115.834 114.554 -0.072 0.000 2.788 241 T HA -0.061 4.290 4.350 0.002 0.000 0.268 241 T C 1.618 176.273 174.700 -0.074 0.000 1.044 241 T CA 1.491 63.556 62.100 -0.058 0.000 1.139 241 T CB -0.331 68.504 68.868 -0.055 0.000 0.867 241 T HN 0.624 nan 8.240 nan 0.000 0.454 242 K N 0.683 120.985 120.400 -0.162 0.000 2.155 242 K HA -0.023 4.298 4.320 0.002 0.000 0.203 242 K C 2.383 178.950 176.600 -0.056 0.000 1.052 242 K CA 0.983 57.155 56.287 -0.192 0.000 0.948 242 K CB -0.009 32.142 32.500 -0.581 0.000 0.728 242 K HN 0.433 nan 8.250 nan 0.000 0.448 243 E N 0.985 121.160 120.200 -0.041 0.000 2.106 243 E HA -0.173 4.178 4.350 0.002 0.000 0.192 243 E C 2.038 178.673 176.600 0.058 0.000 0.984 243 E CA 0.722 57.162 56.400 0.067 0.000 0.806 243 E CB -0.013 29.726 29.700 0.064 0.000 0.750 243 E HN 0.211 nan 8.360 nan 0.000 0.458 244 L N 0.624 121.863 121.223 0.027 0.000 2.005 244 L HA -0.172 4.170 4.340 0.002 0.000 0.207 244 L C 2.310 179.205 176.870 0.042 0.000 1.072 244 L CA 1.045 55.903 54.840 0.030 0.000 0.744 244 L CB -0.128 41.939 42.059 0.014 0.000 0.895 244 L HN -0.024 nan 8.230 nan 0.000 0.433 245 V N 0.462 120.400 119.914 0.040 0.000 2.295 245 V HA -0.306 3.816 4.120 0.002 0.000 0.246 245 V C 2.855 179.004 176.094 0.091 0.000 1.049 245 V CA 1.763 64.098 62.300 0.059 0.000 1.024 245 V CB -1.172 30.684 31.823 0.056 0.000 0.648 245 V HN 0.623 nan 8.190 nan 0.000 0.447 246 A N -0.303 122.580 122.820 0.105 0.000 1.940 246 A HA -0.205 4.117 4.320 0.002 0.000 0.219 246 A C 2.161 179.806 177.584 0.102 0.000 1.176 246 A CA 2.150 54.264 52.037 0.129 0.000 0.631 246 A CB -0.524 18.576 19.000 0.166 0.000 0.814 246 A HN 0.485 nan 8.150 nan 0.000 0.446 247 L N -0.256 121.016 121.223 0.082 0.000 2.027 247 L HA -0.063 4.278 4.340 0.002 0.000 0.206 247 L C 2.311 179.220 176.870 0.065 0.000 1.074 247 L CA 1.891 56.767 54.840 0.061 0.000 0.745 247 L CB -0.429 41.663 42.059 0.056 0.000 0.898 247 L HN 0.126 nan 8.230 nan 0.000 0.433 248 V N 0.163 120.118 119.914 0.068 0.000 2.427 248 V HA -0.126 3.995 4.120 0.002 0.000 0.248 248 V C 2.624 178.774 176.094 0.092 0.000 1.051 248 V CA 1.581 63.916 62.300 0.058 0.000 1.048 248 V CB -1.595 30.239 31.823 0.018 0.000 0.666 248 V HN 0.619 nan 8.190 nan 0.000 0.456 249 G N -0.237 108.650 108.800 0.145 0.000 2.422 249 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 249 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 249 G C 1.716 176.749 174.900 0.221 0.000 1.146 249 G CA 1.037 46.309 45.100 0.288 0.000 0.769 249 G HN 0.599 nan 8.290 nan 0.000 0.547 250 A N 0.479 123.365 122.820 0.111 0.000 1.929 250 A HA 0.192 4.514 4.320 0.002 0.000 0.216 250 A C 2.356 179.955 177.584 0.024 0.000 1.176 250 A CA 0.870 52.926 52.037 0.031 0.000 0.628 250 A CB -0.263 18.711 19.000 -0.043 0.000 0.816 250 A HN 0.349 nan 8.150 nan 0.000 0.444 251 I N -0.326 120.268 120.570 0.040 0.000 2.226 251 I HA -0.269 3.903 4.170 0.002 0.000 0.245 251 I C 2.256 178.417 176.117 0.073 0.000 1.100 251 I CA 1.327 62.653 61.300 0.043 0.000 1.374 251 I CB -0.223 37.835 38.000 0.096 0.000 1.057 251 I HN 0.315 nan 8.210 nan 0.000 0.413 252 I N 0.376 121.008 120.570 0.103 0.000 2.202 252 I HA -0.265 3.906 4.170 0.002 0.000 0.242 252 I C 2.721 178.909 176.117 0.118 0.000 1.091 252 I CA 1.393 62.770 61.300 0.128 0.000 1.368 252 I CB -0.442 37.689 38.000 0.218 0.000 1.058 252 I HN 0.161 nan 8.210 nan 0.000 0.410 253 A N 0.566 123.441 122.820 0.092 0.000 1.898 253 A HA -0.090 4.231 4.320 0.002 0.000 0.216 253 A C 2.509 180.138 177.584 0.075 0.000 1.181 253 A CA 1.647 53.703 52.037 0.032 0.000 0.620 253 A CB -0.873 18.107 19.000 -0.033 0.000 0.819 253 A HN 0.408 nan 8.150 nan 0.000 0.442 254 A N -0.818 122.041 122.820 0.065 0.000 1.972 254 A HA 0.166 4.488 4.320 0.002 0.000 0.219 254 A C 2.153 179.785 177.584 0.079 0.000 1.169 254 A CA 1.779 53.868 52.037 0.086 0.000 0.635 254 A CB -0.886 18.136 19.000 0.037 0.000 0.810 254 A HN 0.775 nan 8.150 nan 0.000 0.446 255 G N -2.425 106.409 108.800 0.056 0.000 3.088 255 G HA2 0.225 4.186 3.960 0.002 0.000 0.217 255 G HA3 0.225 4.186 3.960 0.002 0.000 0.217 255 G C 1.188 176.092 174.900 0.006 0.000 1.159 255 G CA 1.030 46.155 45.100 0.041 0.000 0.760 255 G HN 0.380 nan 8.290 nan 0.000 0.550 256 T N 0.849 115.406 114.554 0.004 0.000 2.764 256 T HA -0.025 4.327 4.350 0.002 0.000 0.243 256 T C 1.892 176.503 174.700 -0.149 0.000 1.065 256 T CA 1.184 63.264 62.100 -0.034 0.000 1.219 256 T CB -0.193 68.687 68.868 0.020 0.000 0.918 256 T HN 0.027 nan 8.240 nan 0.000 0.409 257 D N 1.279 121.577 120.400 -0.170 0.000 2.117 257 D HA -0.084 4.557 4.640 0.002 0.000 0.197 257 D C 2.528 178.392 176.300 -0.727 0.000 0.987 257 D CA 1.740 55.468 54.000 -0.454 0.000 0.829 257 D CB -0.794 39.874 40.800 -0.219 0.000 0.961 257 D HN 0.538 nan 8.370 nan 0.000 0.460 258 T N -1.422 112.828 114.554 -0.507 0.000 2.665 258 T HA -0.190 4.161 4.350 0.002 0.000 0.268 258 T C 2.024 176.534 174.700 -0.317 0.000 1.035 258 T CA 2.094 63.916 62.100 -0.463 0.000 1.151 258 T CB -1.020 67.757 68.868 -0.152 0.000 0.862 258 T HN 0.005 nan 8.240 nan 0.000 0.438 259 T N 1.897 116.321 114.554 -0.217 0.000 2.904 259 T HA 0.211 4.562 4.350 0.002 0.000 0.267 259 T C 1.971 176.558 174.700 -0.189 0.000 1.059 259 T CA 0.848 62.867 62.100 -0.136 0.000 1.137 259 T CB -0.428 68.396 68.868 -0.074 0.000 0.879 259 T HN 0.397 nan 8.240 nan 0.000 0.467 260 I N 0.184 120.551 120.570 -0.339 0.000 2.208 260 I HA -0.202 3.970 4.170 0.002 0.000 0.245 260 I C 2.120 178.073 176.117 -0.273 0.000 1.097 260 I CA 1.553 62.632 61.300 -0.368 0.000 1.363 260 I CB -0.384 37.280 38.000 -0.560 0.000 1.051 260 I HN 0.233 nan 8.210 nan 0.000 0.413 261 Y N 0.080 120.276 120.300 -0.173 0.000 2.263 261 Y HA -0.170 4.382 4.550 0.002 0.000 0.292 261 Y C 2.220 178.059 175.900 -0.102 0.000 1.130 261 Y CA 0.517 58.524 58.100 -0.155 0.000 1.179 261 Y CB -0.953 37.262 38.460 -0.409 0.000 0.998 261 Y HN 0.095 nan 8.280 nan 0.000 0.532 262 L N 0.403 121.610 121.223 -0.027 0.000 1.970 262 L HA -0.212 4.129 4.340 0.002 0.000 0.212 262 L C 2.117 179.070 176.870 0.138 0.000 1.071 262 L CA 1.757 56.616 54.840 0.031 0.000 0.751 262 L CB -1.050 41.023 42.059 0.023 0.000 0.889 262 L HN 0.193 nan 8.230 nan 0.000 0.432 263 I N -0.257 120.369 120.570 0.093 0.000 2.151 263 I HA -0.349 3.823 4.170 0.002 0.000 0.243 263 I C 2.582 178.811 176.117 0.188 0.000 1.080 263 I CA 1.455 62.826 61.300 0.118 0.000 1.339 263 I CB -0.644 37.370 38.000 0.023 0.000 1.039 263 I HN 0.442 nan 8.210 nan 0.000 0.409 264 A N 0.282 123.226 122.820 0.207 0.000 1.898 264 A HA -0.171 4.150 4.320 0.002 0.000 0.216 264 A C 2.064 179.814 177.584 0.277 0.000 1.181 264 A CA 1.323 53.498 52.037 0.231 0.000 0.620 264 A CB -0.887 18.253 19.000 0.233 0.000 0.819 264 A HN 0.318 nan 8.150 nan 0.000 0.442 265 F N 0.325 120.334 119.950 0.099 0.000 2.269 265 F HA -0.056 4.472 4.527 0.002 0.000 0.301 265 F C 2.684 178.535 175.800 0.084 0.000 1.082 265 F CA 0.515 58.569 58.000 0.090 0.000 1.360 265 F CB -0.535 38.520 39.000 0.092 0.000 1.041 265 F HN 0.271 nan 8.300 nan 0.000 0.512 266 A N -0.269 122.732 122.820 0.302 0.000 1.855 266 A HA -0.110 4.212 4.320 0.002 0.000 0.215 266 A C 2.408 180.155 177.584 0.272 0.000 1.191 266 A CA 1.842 54.034 52.037 0.259 0.000 0.613 266 A CB -1.202 17.958 19.000 0.266 0.000 0.829 266 A HN 0.126 nan 8.150 nan 0.000 0.442 267 V N 0.196 120.288 119.914 0.298 0.000 2.287 267 V HA -0.281 3.840 4.120 0.002 0.000 0.248 267 V C 2.535 178.785 176.094 0.261 0.000 1.053 267 V CA 2.026 64.538 62.300 0.354 0.000 1.027 267 V CB -0.893 31.049 31.823 0.198 0.000 0.646 267 V HN 0.651 nan 8.190 nan 0.000 0.447 268 L N 0.220 121.520 121.223 0.128 0.000 1.990 268 L HA -0.241 4.100 4.340 0.002 0.000 0.213 268 L C 2.425 179.302 176.870 0.011 0.000 1.072 268 L CA 2.127 56.988 54.840 0.035 0.000 0.755 268 L CB -0.512 41.499 42.059 -0.080 0.000 0.889 268 L HN 0.378 nan 8.230 nan 0.000 0.432 269 N N -0.299 118.374 118.700 -0.046 0.000 2.331 269 N HA -0.114 4.627 4.740 0.002 0.000 0.180 269 N C 1.871 177.288 175.510 -0.155 0.000 1.019 269 N CA 1.304 54.208 53.050 -0.244 0.000 0.881 269 N CB -0.062 38.073 38.487 -0.586 0.000 0.972 269 N HN 0.423 nan 8.380 nan 0.000 0.435 270 L N 0.500 121.745 121.223 0.035 0.000 2.179 270 L HA -0.002 4.340 4.340 0.002 0.000 0.208 270 L C 2.192 179.080 176.870 0.030 0.000 1.096 270 L CA 0.439 55.303 54.840 0.040 0.000 0.779 270 L CB -0.231 41.763 42.059 -0.109 0.000 0.922 270 L HN 0.075 nan 8.230 nan 0.000 0.443 271 L N -0.597 120.710 121.223 0.140 0.000 2.141 271 L HA -0.157 4.184 4.340 0.002 0.000 0.209 271 L C 2.674 179.582 176.870 0.064 0.000 1.094 271 L CA 1.141 56.064 54.840 0.139 0.000 0.763 271 L CB -0.339 41.820 42.059 0.168 0.000 0.908 271 L HN 0.189 nan 8.230 nan 0.000 0.437 272 R N -1.096 119.424 120.500 0.034 0.000 2.153 272 R HA -0.003 4.338 4.340 0.002 0.000 0.218 272 R C 0.925 177.237 176.300 0.020 0.000 1.072 272 R CA 0.482 56.592 56.100 0.016 0.000 0.990 272 R CB 0.140 30.435 30.300 -0.008 0.000 0.889 272 R HN 0.041 nan 8.270 nan 0.000 0.452 273 S N 0.551 116.271 115.700 0.034 0.000 2.406 273 S HA 0.281 4.752 4.470 0.002 0.000 0.224 273 S C -2.171 172.448 174.600 0.031 0.000 1.426 273 S CA -1.891 56.344 58.200 0.058 0.000 1.179 273 S CB 1.083 64.386 63.200 0.172 0.000 1.042 273 S HN -0.115 nan 8.310 nan 0.000 0.479 274 P HA -0.177 nan 4.420 nan 0.000 0.218 274 P C 1.391 178.676 177.300 -0.025 0.000 1.148 274 P CA 1.068 64.162 63.100 -0.010 0.000 0.822 274 P CB 0.099 31.799 31.700 0.000 0.000 0.784 275 E N 0.086 120.274 120.200 -0.020 0.000 2.051 275 E HA -0.200 4.151 4.350 0.002 0.000 0.192 275 E C 1.996 178.562 176.600 -0.056 0.000 0.991 275 E CA 1.421 57.798 56.400 -0.037 0.000 0.799 275 E CB -1.195 28.481 29.700 -0.039 0.000 0.748 275 E HN 0.108 nan 8.360 nan 0.000 0.449 276 A N 1.655 124.447 122.820 -0.046 0.000 1.902 276 A HA -0.139 4.183 4.320 0.002 0.000 0.217 276 A C 2.275 179.809 177.584 -0.084 0.000 1.181 276 A CA 1.477 53.466 52.037 -0.079 0.000 0.623 276 A CB -0.682 18.312 19.000 -0.009 0.000 0.818 276 A HN 0.324 nan 8.150 nan 0.000 0.443 277 L N -0.248 120.920 121.223 -0.091 0.000 2.046 277 L HA -0.113 4.228 4.340 0.002 0.000 0.208 277 L C 2.140 178.925 176.870 -0.142 0.000 1.077 277 L CA 2.731 57.457 54.840 -0.190 0.000 0.747 277 L CB -0.653 41.251 42.059 -0.258 0.000 0.896 277 L HN 0.426 nan 8.230 nan 0.000 0.432 278 E N -0.509 119.636 120.200 -0.091 0.000 2.150 278 E HA -0.166 4.185 4.350 0.002 0.000 0.193 278 E C 2.177 178.740 176.600 -0.061 0.000 0.985 278 E CA 1.190 57.551 56.400 -0.064 0.000 0.814 278 E CB -0.377 29.296 29.700 -0.045 0.000 0.752 278 E HN 0.569 nan 8.360 nan 0.000 0.466 279 L N -0.776 120.405 121.223 -0.070 0.000 2.093 279 L HA -0.113 4.228 4.340 0.002 0.000 0.208 279 L C 2.081 178.914 176.870 -0.062 0.000 1.085 279 L CA 0.716 55.516 54.840 -0.067 0.000 0.755 279 L CB -0.016 41.992 42.059 -0.085 0.000 0.904 279 L HN 0.079 nan 8.230 nan 0.000 0.435 280 V N -0.812 119.057 119.914 -0.074 0.000 2.951 280 V HA -0.169 3.953 4.120 0.002 0.000 0.255 280 V C 2.260 178.329 176.094 -0.041 0.000 1.088 280 V CA 1.152 63.418 62.300 -0.057 0.000 1.109 280 V CB -0.281 31.504 31.823 -0.064 0.000 0.724 280 V HN 0.369 nan 8.190 nan 0.000 0.471 281 K N 0.455 120.824 120.400 -0.052 0.000 2.057 281 K HA -0.048 4.273 4.320 0.002 0.000 0.206 281 K C 2.254 178.843 176.600 -0.018 0.000 1.050 281 K CA 1.406 57.676 56.287 -0.029 0.000 0.935 281 K CB -0.240 32.241 32.500 -0.032 0.000 0.715 281 K HN 0.462 nan 8.250 nan 0.000 0.439 282 A N 1.425 124.229 122.820 -0.026 0.000 1.930 282 A HA -0.089 4.233 4.320 0.002 0.000 0.215 282 A C 0.322 177.895 177.584 -0.017 0.000 1.176 282 A CA 0.931 52.956 52.037 -0.021 0.000 0.632 282 A CB 0.058 19.043 19.000 -0.025 0.000 0.819 282 A HN 0.283 nan 8.150 nan 0.000 0.445 283 E N -0.594 119.594 120.200 -0.020 0.000 2.873 283 E HA 0.248 4.599 4.350 0.002 0.000 0.232 283 E C -2.391 174.204 176.600 -0.009 0.000 1.123 283 E CA -1.899 54.492 56.400 -0.015 0.000 0.809 283 E CB 1.276 30.963 29.700 -0.020 0.000 1.366 283 E HN 0.138 nan 8.360 nan 0.000 0.400 284 P HA -0.190 nan 4.420 nan 0.000 0.218 284 P C 1.546 178.854 177.300 0.014 0.000 1.146 284 P CA 1.115 64.222 63.100 0.011 0.000 0.813 284 P CB 0.202 31.912 31.700 0.018 0.000 0.778 285 G N -0.577 108.227 108.800 0.007 0.000 2.498 285 G HA2 -0.205 3.757 3.960 0.002 0.000 0.219 285 G HA3 -0.205 3.757 3.960 0.002 0.000 0.219 285 G C 1.308 176.211 174.900 0.005 0.000 1.119 285 G CA 0.168 45.273 45.100 0.007 0.000 0.766 285 G HN 0.286 nan 8.290 nan 0.000 0.552 286 L N -0.211 121.010 121.223 -0.003 0.000 2.554 286 L HA 0.134 4.475 4.340 0.002 0.000 0.226 286 L C 2.572 179.444 176.870 0.003 0.000 1.137 286 L CA -0.003 54.830 54.840 -0.011 0.000 0.863 286 L CB -0.073 41.966 42.059 -0.033 0.000 0.985 286 L HN 0.255 nan 8.230 nan 0.000 0.451 287 M N 0.189 119.803 119.600 0.023 0.000 2.117 287 M HA -0.229 4.253 4.480 0.002 0.000 0.262 287 M C 2.198 178.535 176.300 0.062 0.000 1.065 287 M CA 1.819 57.149 55.300 0.050 0.000 1.114 287 M CB -0.399 32.242 32.600 0.067 0.000 1.361 287 M HN 0.007 nan 8.290 nan 0.000 0.408 288 R N -0.548 119.982 120.500 0.050 0.000 2.096 288 R HA -0.152 4.189 4.340 0.002 0.000 0.235 288 R C 2.064 178.400 176.300 0.061 0.000 1.127 288 R CA 1.895 58.029 56.100 0.057 0.000 0.968 288 R CB -0.396 29.928 30.300 0.041 0.000 0.861 288 R HN 0.541 nan 8.270 nan 0.000 0.440 289 N N -0.197 118.525 118.700 0.037 0.000 2.216 289 N HA -0.075 4.667 4.740 0.002 0.000 0.183 289 N C 1.434 176.961 175.510 0.029 0.000 1.017 289 N CA 1.440 54.507 53.050 0.028 0.000 0.861 289 N CB -0.087 38.397 38.487 -0.005 0.000 0.986 289 N HN 0.316 nan 8.380 nan 0.000 0.428 290 A N 0.351 123.183 122.820 0.020 0.000 1.933 290 A HA -0.048 4.273 4.320 0.002 0.000 0.218 290 A C 2.191 179.879 177.584 0.172 0.000 1.175 290 A CA 0.943 52.999 52.037 0.031 0.000 0.628 290 A CB -0.707 18.315 19.000 0.036 0.000 0.814 290 A HN 0.356 nan 8.150 nan 0.000 0.444 291 L N -0.621 120.700 121.223 0.164 0.000 2.156 291 L HA -0.136 4.206 4.340 0.002 0.000 0.208 291 L C 1.846 178.837 176.870 0.202 0.000 1.095 291 L CA 1.112 56.071 54.840 0.199 0.000 0.770 291 L CB -0.520 41.641 42.059 0.169 0.000 0.914 291 L HN 0.306 nan 8.230 nan 0.000 0.439 292 D N -0.122 120.381 120.400 0.172 0.000 2.149 292 D HA -0.196 4.445 4.640 0.002 0.000 0.201 292 D C 2.007 178.405 176.300 0.165 0.000 0.972 292 D CA 1.024 55.133 54.000 0.181 0.000 0.835 292 D CB 0.078 40.972 40.800 0.157 0.000 0.966 292 D HN 0.264 nan 8.370 nan 0.000 0.476 293 E N 0.820 121.113 120.200 0.154 0.000 2.268 293 E HA -0.087 4.264 4.350 0.002 0.000 0.195 293 E C 1.857 178.700 176.600 0.405 0.000 0.995 293 E CA 0.354 56.858 56.400 0.174 0.000 0.836 293 E CB -0.075 29.621 29.700 -0.006 0.000 0.763 293 E HN -0.032 nan 8.360 nan 0.000 0.491 294 V N 0.270 120.449 119.914 0.443 0.000 2.343 294 V HA -0.203 3.919 4.120 0.002 0.000 0.247 294 V C 2.040 178.291 176.094 0.263 0.000 1.051 294 V CA 1.318 63.861 62.300 0.405 0.000 1.036 294 V CB -0.364 31.645 31.823 0.310 0.000 0.654 294 V HN 0.326 nan 8.190 nan 0.000 0.451 295 L N -0.524 120.800 121.223 0.167 0.000 2.217 295 L HA 0.018 4.360 4.340 0.002 0.000 0.211 295 L C 2.410 179.302 176.870 0.038 0.000 1.107 295 L CA 1.548 56.420 54.840 0.052 0.000 0.783 295 L CB -1.173 40.867 42.059 -0.030 0.000 0.919 295 L HN 0.210 nan 8.230 nan 0.000 0.442 296 R N -1.095 119.442 120.500 0.062 0.000 2.062 296 R HA -0.147 4.195 4.340 0.002 0.000 0.229 296 R C 2.270 178.544 176.300 -0.043 0.000 1.128 296 R CA 1.368 57.439 56.100 -0.047 0.000 0.960 296 R CB -0.654 29.582 30.300 -0.107 0.000 0.855 296 R HN 0.293 nan 8.270 nan 0.000 0.432 297 F N 1.796 121.708 119.950 -0.063 0.000 2.293 297 F HA -0.051 4.478 4.527 0.002 0.000 0.297 297 F C 0.172 175.874 175.800 -0.164 0.000 1.089 297 F CA 1.136 59.071 58.000 -0.108 0.000 1.377 297 F CB 0.198 39.260 39.000 0.102 0.000 1.051 297 F HN 0.141 nan 8.300 nan 0.000 0.511 298 E N 0.269 120.435 120.200 -0.057 0.000 3.011 298 E HA 0.134 4.485 4.350 0.002 0.000 0.315 298 E C -1.026 175.703 176.600 0.216 0.000 1.176 298 E CA -0.503 55.910 56.400 0.021 0.000 0.819 298 E CB -0.658 28.980 29.700 -0.103 0.000 1.508 298 E HN 0.172 nan 8.360 nan 0.000 0.381 299 N N 3.192 121.980 118.700 0.147 0.000 2.454 299 N HA 0.021 4.763 4.740 0.002 0.000 0.254 299 N C 1.250 176.720 175.510 -0.066 0.000 1.228 299 N CA 0.119 53.182 53.050 0.022 0.000 0.900 299 N CB 0.775 39.279 38.487 0.029 0.000 1.089 299 N HN 0.744 nan 8.380 nan 0.000 0.449 300 I N 0.881 121.292 120.570 -0.265 0.000 3.001 300 I HA 0.019 4.190 4.170 0.002 0.000 0.268 300 I C 0.285 176.368 176.117 -0.058 0.000 1.267 300 I CA 0.407 61.445 61.300 -0.436 0.000 1.472 300 I CB -0.023 37.635 38.000 -0.570 0.000 1.089 300 I HN 0.279 nan 8.210 nan 0.000 0.468 301 L N 1.691 122.930 121.223 0.027 0.000 2.380 301 L HA 0.256 4.597 4.340 0.002 0.000 0.273 301 L C 1.722 178.602 176.870 0.017 0.000 1.138 301 L CA -0.021 54.870 54.840 0.084 0.000 0.832 301 L CB 1.077 43.176 42.059 0.068 0.000 1.124 301 L HN 0.173 nan 8.230 nan 0.000 0.454 302 R N 2.442 122.950 120.500 0.013 0.000 2.062 302 R HA -0.060 4.282 4.340 0.002 0.000 0.229 302 R C 1.272 177.575 176.300 0.005 0.000 1.128 302 R CA 1.750 57.858 56.100 0.013 0.000 0.960 302 R CB 0.160 30.415 30.300 -0.075 0.000 0.855 302 R HN 0.691 nan 8.270 nan 0.000 0.432 303 I N -2.578 117.952 120.570 -0.067 0.000 3.623 303 I HA 0.368 4.539 4.170 0.002 0.000 0.253 303 I C 1.080 177.188 176.117 -0.015 0.000 1.144 303 I CA 0.443 61.671 61.300 -0.120 0.000 1.461 303 I CB 1.049 38.785 38.000 -0.439 0.000 1.575 303 I HN 0.386 nan 8.210 nan 0.000 0.445 304 G N -0.317 108.542 108.800 0.097 0.000 2.553 304 G HA2 0.240 4.201 3.960 0.002 0.000 0.106 304 G HA3 0.240 4.201 3.960 0.002 0.000 0.106 304 G C -0.943 174.031 174.900 0.122 0.000 1.126 304 G CA 0.242 45.407 45.100 0.107 0.000 1.075 304 G HN 0.193 nan 8.290 nan 0.000 0.472 305 T N -1.023 113.520 114.554 -0.017 0.000 2.888 305 T HA 0.739 5.090 4.350 0.002 0.000 0.288 305 T C -0.807 173.566 174.700 -0.544 0.000 1.063 305 T CA 0.302 62.266 62.100 -0.227 0.000 1.010 305 T CB 1.336 70.088 68.868 -0.192 0.000 1.214 305 T HN 1.765 nan 8.240 nan 0.000 0.533 306 V N 0.720 120.165 119.914 -0.781 0.000 2.864 306 V HA 0.926 5.047 4.120 0.002 0.000 0.314 306 V C -0.824 174.656 176.094 -1.024 0.000 1.073 306 V CA -1.022 60.620 62.300 -1.097 0.000 0.956 306 V CB 1.850 32.839 31.823 -1.389 0.000 1.023 306 V HN 0.848 nan 8.190 nan 0.000 0.435 307 R N 1.680 121.526 120.500 -1.090 0.000 2.855 307 R HA 0.686 5.027 4.340 0.002 0.000 0.266 307 R C -1.868 173.810 176.300 -1.036 0.000 1.034 307 R CA -0.586 54.994 56.100 -0.867 0.000 0.944 307 R CB 2.222 32.195 30.300 -0.546 0.000 1.219 307 R HN 0.797 nan 8.270 nan 0.000 0.474 308 F N 0.038 119.926 119.950 -0.102 0.000 2.536 308 F HA 0.469 4.997 4.527 0.002 0.000 0.322 308 F C 0.436 176.263 175.800 0.045 0.000 1.144 308 F CA -1.029 56.956 58.000 -0.026 0.000 0.924 308 F CB 1.972 40.931 39.000 -0.069 0.000 1.181 308 F HN 0.562 nan 8.300 nan 0.000 0.438 309 A N 4.085 127.014 122.820 0.182 0.000 2.537 309 A HA 0.154 4.475 4.320 0.002 0.000 0.260 309 A C 1.302 178.855 177.584 -0.053 0.000 1.082 309 A CA -0.152 51.822 52.037 -0.105 0.000 0.765 309 A CB 0.092 19.044 19.000 -0.080 0.000 1.019 309 A HN 0.979 nan 8.150 nan 0.000 0.507 310 R N 0.845 121.264 120.500 -0.135 0.000 2.280 310 R HA -0.034 4.307 4.340 0.002 0.000 0.207 310 R C 0.468 176.730 176.300 -0.064 0.000 1.043 310 R CA 1.307 57.368 56.100 -0.064 0.000 1.006 310 R CB -0.086 30.174 30.300 -0.067 0.000 0.885 310 R HN 0.962 nan 8.270 nan 0.000 0.467 311 Q N -0.224 119.514 119.800 -0.104 0.000 2.527 311 Q HA 0.189 4.531 4.340 0.002 0.000 0.280 311 Q C -1.860 174.093 176.000 -0.078 0.000 0.977 311 Q CA -1.006 54.753 55.803 -0.073 0.000 0.837 311 Q CB 1.108 29.800 28.738 -0.076 0.000 1.454 311 Q HN -0.221 nan 8.270 nan 0.000 0.387 312 D N 1.841 122.220 120.400 -0.036 0.000 2.548 312 D HA 0.379 5.020 4.640 0.002 0.000 0.231 312 D C -0.098 176.173 176.300 -0.049 0.000 1.142 312 D CA 0.965 54.951 54.000 -0.023 0.000 0.866 312 D CB 0.442 41.240 40.800 -0.004 0.000 1.190 312 D HN 0.605 nan 8.370 nan 0.000 0.469 313 L N -1.559 119.638 121.223 -0.043 0.000 2.947 313 L HA 0.570 4.912 4.340 0.002 0.000 0.267 313 L C -1.151 175.710 176.870 -0.016 0.000 1.004 313 L CA -1.135 53.684 54.840 -0.035 0.000 0.937 313 L CB 1.658 43.681 42.059 -0.060 0.000 1.496 313 L HN -0.099 nan 8.230 nan 0.000 0.409 314 E N 0.720 120.921 120.200 0.003 0.000 2.216 314 E HA 0.608 4.959 4.350 0.002 0.000 0.279 314 E C -2.013 174.619 176.600 0.054 0.000 0.997 314 E CA -0.007 56.389 56.400 -0.007 0.000 0.817 314 E CB 1.425 31.108 29.700 -0.028 0.000 1.096 314 E HN 0.548 nan 8.360 nan 0.000 0.393 315 Y N 2.457 122.683 120.300 -0.123 0.000 2.323 315 Y HA 0.158 4.710 4.550 0.003 0.000 0.322 315 Y C -0.399 175.423 175.900 -0.131 0.000 1.133 315 Y CA -0.740 57.302 58.100 -0.097 0.000 1.093 315 Y CB 1.022 39.446 38.460 -0.060 0.000 1.203 315 Y HN 0.674 nan 8.280 nan 0.000 0.427 316 C N 3.509 122.718 119.300 -0.153 0.000 4.274 316 C HA -0.132 4.330 4.460 0.002 0.000 0.297 316 C C 1.488 176.450 174.990 -0.046 0.000 1.446 316 C CA 1.447 60.420 59.018 -0.074 0.000 2.016 316 C CB -2.083 25.673 27.740 0.027 0.000 1.273 316 C HN 1.820 nan 8.230 nan 0.000 0.782 317 G N -1.879 106.883 108.800 -0.063 0.000 2.131 317 G HA2 0.325 4.287 3.960 0.002 0.000 0.223 317 G HA3 0.325 4.287 3.960 0.002 0.000 0.223 317 G C -0.212 174.655 174.900 -0.054 0.000 0.990 317 G CA 0.415 45.489 45.100 -0.042 0.000 0.671 317 G HN 2.326 nan 8.290 nan 0.000 0.521 318 A N -0.389 122.353 122.820 -0.130 0.000 2.401 318 A HA 0.856 5.178 4.320 0.002 0.000 0.310 318 A C 0.157 177.605 177.584 -0.228 0.000 1.075 318 A CA 0.203 52.089 52.037 -0.253 0.000 0.746 318 A CB 1.511 20.088 19.000 -0.704 0.000 1.277 318 A HN 1.018 nan 8.150 nan 0.000 0.425 319 S N 1.953 117.580 115.700 -0.123 0.000 2.592 319 S HA 0.372 4.843 4.470 0.002 0.000 0.305 319 S C -0.144 174.458 174.600 0.003 0.000 1.118 319 S CA -0.130 58.048 58.200 -0.037 0.000 1.075 319 S CB -0.553 62.670 63.200 0.038 0.000 1.107 319 S HN 0.498 nan 8.310 nan 0.000 0.503 320 I N 3.591 124.103 120.570 -0.095 0.000 2.395 320 I HA 0.241 4.412 4.170 0.002 0.000 0.289 320 I C 0.450 176.622 176.117 0.092 0.000 1.023 320 I CA -0.607 60.695 61.300 0.002 0.000 1.350 320 I CB 0.617 38.516 38.000 -0.168 0.000 1.409 320 I HN 0.185 nan 8.210 nan 0.000 0.507 321 K N 5.552 126.069 120.400 0.196 0.000 2.087 321 K HA 0.302 4.624 4.320 0.002 0.000 0.255 321 K C -0.194 176.475 176.600 0.114 0.000 0.988 321 K CA -0.917 55.446 56.287 0.128 0.000 0.915 321 K CB 0.942 33.523 32.500 0.136 0.000 1.043 321 K HN 0.435 nan 8.250 nan 0.000 0.457 322 K N 0.201 120.638 120.400 0.063 0.000 2.511 322 K HA -0.045 4.277 4.320 0.002 0.000 0.280 322 K C 0.703 177.366 176.600 0.104 0.000 1.008 322 K CA 1.475 57.794 56.287 0.053 0.000 1.050 322 K CB -0.134 32.380 32.500 0.024 0.000 0.889 322 K HN 0.781 nan 8.250 nan 0.000 0.484 323 G N 2.738 111.624 108.800 0.143 0.000 2.176 323 G HA2 -0.261 3.700 3.960 0.002 0.000 0.253 323 G HA3 -0.261 3.700 3.960 0.002 0.000 0.253 323 G C -0.183 174.953 174.900 0.394 0.000 0.979 323 G CA 0.196 45.426 45.100 0.216 0.000 0.641 323 G HN 0.690 nan 8.290 nan 0.000 0.530 324 E N 0.156 120.571 120.200 0.358 0.000 2.354 324 E HA 0.476 4.827 4.350 0.002 0.000 0.269 324 E C 0.552 177.404 176.600 0.420 0.000 1.036 324 E CA -0.388 56.277 56.400 0.442 0.000 0.876 324 E CB 0.931 30.910 29.700 0.466 0.000 1.009 324 E HN 0.445 nan 8.360 nan 0.000 0.416 325 M N 2.794 122.602 119.600 0.346 0.000 2.274 325 M HA 0.263 4.744 4.480 0.002 0.000 0.344 325 M C -1.310 174.915 176.300 -0.125 0.000 1.161 325 M CA -0.432 54.795 55.300 -0.121 0.000 1.126 325 M CB 0.895 33.296 32.600 -0.332 0.000 1.522 325 M HN 0.186 nan 8.290 nan 0.000 0.461 326 V N 4.784 124.455 119.914 -0.404 0.000 2.577 326 V HA 0.448 4.569 4.120 0.002 0.000 0.303 326 V C -1.115 174.676 176.094 -0.505 0.000 1.042 326 V CA -0.625 61.501 62.300 -0.291 0.000 0.872 326 V CB 1.688 33.329 31.823 -0.303 0.000 0.998 326 V HN 0.734 nan 8.190 nan 0.000 0.423 327 F N 4.277 124.025 119.950 -0.338 0.000 2.404 327 F HA 0.574 5.102 4.527 0.002 0.000 0.339 327 F C 0.229 175.804 175.800 -0.374 0.000 1.105 327 F CA -0.543 57.253 58.000 -0.340 0.000 1.087 327 F CB 1.500 40.372 39.000 -0.212 0.000 1.143 327 F HN 0.250 nan 8.300 nan 0.000 0.491 328 L N 5.708 126.815 121.223 -0.193 0.000 2.255 328 L HA 0.269 4.610 4.340 0.002 0.000 0.289 328 L C -0.348 176.456 176.870 -0.110 0.000 1.046 328 L CA -0.892 53.800 54.840 -0.246 0.000 0.816 328 L CB 0.937 42.728 42.059 -0.447 0.000 1.197 328 L HN 0.440 nan 8.230 nan 0.000 0.427 329 L N 4.598 125.751 121.223 -0.117 0.000 2.382 329 L HA 0.124 4.465 4.340 0.002 0.000 0.259 329 L C 1.035 177.886 176.870 -0.033 0.000 1.291 329 L CA 0.674 55.456 54.840 -0.096 0.000 1.176 329 L CB -0.157 41.806 42.059 -0.160 0.000 1.373 329 L HN 0.539 nan 8.230 nan 0.000 0.426 330 I N 3.980 124.548 120.570 -0.003 0.000 2.163 330 I HA -0.187 3.984 4.170 0.002 0.000 0.243 330 I C -0.429 175.723 176.117 0.058 0.000 1.085 330 I CA 1.591 62.913 61.300 0.038 0.000 1.347 330 I CB -1.044 36.991 38.000 0.059 0.000 1.044 330 I HN 0.514 nan 8.210 nan 0.000 0.408 331 P HA -0.124 nan 4.420 nan 0.000 0.222 331 P C 1.686 179.095 177.300 0.181 0.000 1.147 331 P CA 1.414 64.584 63.100 0.117 0.000 0.790 331 P CB 0.048 31.757 31.700 0.014 0.000 0.780 332 S N -0.134 115.625 115.700 0.099 0.000 2.356 332 S HA 0.047 4.518 4.470 0.002 0.000 0.219 332 S C 2.122 176.801 174.600 0.132 0.000 1.036 332 S CA 0.888 59.154 58.200 0.109 0.000 0.965 332 S CB -1.011 62.216 63.200 0.044 0.000 0.864 332 S HN 0.082 nan 8.310 nan 0.000 0.471 333 A N 1.459 124.350 122.820 0.119 0.000 1.997 333 A HA -0.024 4.297 4.320 0.002 0.000 0.221 333 A C 1.978 179.760 177.584 0.330 0.000 1.172 333 A CA 1.468 53.617 52.037 0.186 0.000 0.645 333 A CB -0.772 18.280 19.000 0.087 0.000 0.813 333 A HN 0.601 nan 8.150 nan 0.000 0.454 334 L N -1.399 119.958 121.223 0.224 0.000 2.591 334 L HA 0.087 4.428 4.340 0.002 0.000 0.228 334 L C 1.542 178.398 176.870 -0.024 0.000 1.133 334 L CA 0.021 54.944 54.840 0.138 0.000 0.880 334 L CB -0.090 41.967 42.059 -0.004 0.000 1.033 334 L HN 0.205 nan 8.230 nan 0.000 0.450 335 R N -0.355 120.196 120.500 0.085 0.000 2.507 335 R HA 0.130 4.471 4.340 0.002 0.000 0.298 335 R C -0.172 176.224 176.300 0.160 0.000 0.999 335 R CA -0.072 56.057 56.100 0.049 0.000 1.082 335 R CB -0.080 30.209 30.300 -0.017 0.000 1.246 335 R HN 0.069 nan 8.270 nan 0.000 0.553 336 D N 0.538 121.099 120.400 0.268 0.000 2.342 336 D HA 0.041 4.682 4.640 0.002 0.000 0.260 336 D C 1.156 177.575 176.300 0.198 0.000 1.278 336 D CA 0.150 54.287 54.000 0.228 0.000 0.910 336 D CB 1.152 42.112 40.800 0.268 0.000 1.079 336 D HN 0.256 nan 8.370 nan 0.000 0.496 337 G N 2.538 111.417 108.800 0.132 0.000 2.509 337 G HA2 -0.229 3.733 3.960 0.002 0.000 0.218 337 G HA3 -0.229 3.733 3.960 0.002 0.000 0.218 337 G C 1.372 176.301 174.900 0.049 0.000 1.124 337 G CA 1.141 46.299 45.100 0.097 0.000 0.776 337 G HN 0.589 nan 8.290 nan 0.000 0.547 338 T N -2.318 112.259 114.554 0.038 0.000 3.160 338 T HA 0.244 4.595 4.350 0.002 0.000 0.257 338 T C 1.526 176.177 174.700 -0.081 0.000 1.147 338 T CA 0.864 62.968 62.100 0.006 0.000 1.064 338 T CB 0.426 69.325 68.868 0.050 0.000 0.949 338 T HN 0.027 nan 8.240 nan 0.000 0.526 339 V N -1.269 118.525 119.914 -0.200 0.000 3.251 339 V HA 0.428 4.550 4.120 0.002 0.000 0.239 339 V C -0.286 175.388 176.094 -0.701 0.000 1.332 339 V CA -0.188 61.770 62.300 -0.569 0.000 1.224 339 V CB 0.306 31.492 31.823 -1.063 0.000 1.004 339 V HN 0.409 nan 8.190 nan 0.000 0.464 340 F N 0.898 120.782 119.950 -0.110 0.000 2.444 340 F HA 0.590 5.119 4.527 0.003 0.000 0.342 340 F C 0.676 176.457 175.800 -0.032 0.000 1.121 340 F CA -0.568 57.395 58.000 -0.062 0.000 0.997 340 F CB 1.519 40.503 39.000 -0.028 0.000 1.130 340 F HN -0.196 nan 8.300 nan 0.000 0.454 341 S N 3.208 118.974 115.700 0.110 0.000 2.548 341 S HA 0.292 4.764 4.470 0.002 0.000 0.277 341 S C 0.245 174.893 174.600 0.079 0.000 1.315 341 S CA -0.725 57.515 58.200 0.065 0.000 1.050 341 S CB 0.357 63.573 63.200 0.028 0.000 0.918 341 S HN 0.652 nan 8.310 nan 0.000 0.497 342 R N 0.487 121.022 120.500 0.058 0.000 3.205 342 R HA -0.124 4.217 4.340 0.002 0.000 0.249 342 R C -2.169 174.174 176.300 0.072 0.000 0.937 342 R CA 0.326 56.455 56.100 0.049 0.000 0.641 342 R CB -1.729 28.584 30.300 0.021 0.000 1.114 342 R HN 0.553 nan 8.270 nan 0.000 0.451 343 P HA -0.145 nan 4.420 nan 0.000 0.221 343 P C 0.321 177.683 177.300 0.103 0.000 1.145 343 P CA 1.172 64.339 63.100 0.111 0.000 0.795 343 P CB 0.198 31.971 31.700 0.120 0.000 0.775 344 D N -0.530 119.933 120.400 0.105 0.000 2.358 344 D HA 0.129 4.770 4.640 0.002 0.000 0.224 344 D C 0.144 176.597 176.300 0.255 0.000 1.123 344 D CA 0.048 54.148 54.000 0.166 0.000 0.833 344 D CB 0.612 41.456 40.800 0.074 0.000 0.946 344 D HN 0.065 nan 8.370 nan 0.000 0.505 345 V N 1.367 121.344 119.914 0.105 0.000 2.513 345 V HA 0.255 4.376 4.120 0.002 0.000 0.299 345 V C -0.360 175.495 176.094 -0.398 0.000 1.035 345 V CA -1.081 61.155 62.300 -0.107 0.000 0.889 345 V CB 2.055 33.835 31.823 -0.072 0.000 0.988 345 V HN -0.053 nan 8.190 nan 0.000 0.440 346 F N 4.589 123.951 119.950 -0.980 0.000 2.439 346 F HA 0.449 4.978 4.527 0.003 0.000 0.356 346 F C 0.047 175.596 175.800 -0.419 0.000 1.161 346 F CA -0.714 56.693 58.000 -0.987 0.000 1.151 346 F CB 0.240 38.590 39.000 -1.083 0.000 1.222 346 F HN 0.555 nan 8.300 nan 0.000 0.558 347 D N 5.609 125.656 120.400 -0.588 0.000 2.446 347 D HA 0.122 4.763 4.640 0.002 0.000 0.251 347 D C 0.741 176.755 176.300 -0.476 0.000 1.137 347 D CA -0.337 53.397 54.000 -0.444 0.000 0.890 347 D CB 1.112 41.777 40.800 -0.225 0.000 1.071 347 D HN 0.354 nan 8.370 nan 0.000 0.528 348 V N 2.324 121.890 119.914 -0.580 0.000 3.444 348 V HA 0.055 4.177 4.120 0.002 0.000 0.271 348 V C 1.440 177.405 176.094 -0.215 0.000 1.188 348 V CA 0.861 62.904 62.300 -0.428 0.000 1.168 348 V CB -0.616 30.964 31.823 -0.405 0.000 0.810 348 V HN 0.336 nan 8.190 nan 0.000 0.500 349 R N 0.898 121.291 120.500 -0.179 0.000 2.290 349 R HA 0.230 4.572 4.340 0.002 0.000 0.197 349 R C 1.252 177.509 176.300 -0.072 0.000 0.913 349 R CA -0.092 55.945 56.100 -0.105 0.000 1.040 349 R CB 0.032 30.278 30.300 -0.091 0.000 0.992 349 R HN 0.741 nan 8.270 nan 0.000 0.500 350 R N 1.386 121.839 120.500 -0.078 0.000 2.827 350 R HA 0.022 4.364 4.340 0.002 0.000 0.269 350 R C -0.429 175.875 176.300 0.006 0.000 1.048 350 R CA -0.369 55.716 56.100 -0.026 0.000 1.173 350 R CB 0.274 30.570 30.300 -0.006 0.000 1.070 350 R HN -0.260 nan 8.270 nan 0.000 0.498 351 D N 0.740 121.161 120.400 0.035 0.000 2.325 351 D HA 0.024 4.666 4.640 0.002 0.000 0.251 351 D C 0.228 176.600 176.300 0.119 0.000 1.196 351 D CA -0.126 53.906 54.000 0.053 0.000 0.866 351 D CB 1.210 42.029 40.800 0.033 0.000 1.101 351 D HN 0.652 nan 8.370 nan 0.000 0.476 352 T N -0.470 114.155 114.554 0.117 0.000 3.092 352 T HA 0.055 4.406 4.350 0.002 0.000 0.258 352 T C 1.528 176.345 174.700 0.194 0.000 1.031 352 T CA -0.185 62.020 62.100 0.176 0.000 0.925 352 T CB -0.059 68.881 68.868 0.120 0.000 1.036 352 T HN 0.172 nan 8.240 nan 0.000 0.544 353 S N 2.216 117.999 115.700 0.137 0.000 2.402 353 S HA -0.036 4.435 4.470 0.002 0.000 0.233 353 S C 2.278 176.968 174.600 0.149 0.000 1.030 353 S CA 1.045 59.314 58.200 0.114 0.000 1.003 353 S CB -0.513 62.725 63.200 0.064 0.000 0.813 353 S HN 0.789 nan 8.310 nan 0.000 0.477 354 A N 1.010 123.941 122.820 0.184 0.000 2.208 354 A HA 0.301 4.622 4.320 0.002 0.000 0.209 354 A C 1.174 179.048 177.584 0.483 0.000 1.161 354 A CA -0.041 52.114 52.037 0.197 0.000 0.782 354 A CB -0.274 18.603 19.000 -0.205 0.000 0.816 354 A HN 0.332 nan 8.150 nan 0.000 0.477 355 S N -0.149 115.833 115.700 0.470 0.000 2.563 355 S HA 0.149 4.620 4.470 0.002 0.000 0.294 355 S C 0.688 175.441 174.600 0.255 0.000 1.279 355 S CA -0.102 58.319 58.200 0.367 0.000 1.069 355 S CB -0.063 63.261 63.200 0.207 0.000 0.828 355 S HN 0.397 nan 8.310 nan 0.000 0.497 356 L N 4.825 126.168 121.223 0.201 0.000 2.653 356 L HA 0.240 4.581 4.340 0.002 0.000 0.231 356 L C 2.140 179.006 176.870 -0.008 0.000 1.153 356 L CA 0.159 55.019 54.840 0.033 0.000 0.933 356 L CB -0.512 41.541 42.059 -0.010 0.000 1.175 356 L HN 0.812 nan 8.230 nan 0.000 0.473 357 A N -0.421 122.397 122.820 -0.003 0.000 2.019 357 A HA -0.159 4.163 4.320 0.002 0.000 0.219 357 A C 1.508 178.919 177.584 -0.288 0.000 1.164 357 A CA 1.394 53.341 52.037 -0.151 0.000 0.644 357 A CB -0.462 18.391 19.000 -0.244 0.000 0.805 357 A HN 0.498 nan 8.150 nan 0.000 0.449 358 Y N -0.542 119.760 120.300 0.004 0.000 2.555 358 Y HA 0.419 4.970 4.550 0.002 0.000 0.259 358 Y C 1.428 177.289 175.900 -0.065 0.000 1.179 358 Y CA 0.180 58.278 58.100 -0.003 0.000 1.230 358 Y CB 0.028 38.490 38.460 0.003 0.000 1.146 358 Y HN 0.518 nan 8.280 nan 0.000 0.526 359 G N 0.912 109.654 108.800 -0.097 0.000 2.728 359 G HA2 -0.097 3.865 3.960 0.002 0.000 0.294 359 G HA3 -0.097 3.865 3.960 0.002 0.000 0.294 359 G C -1.082 173.471 174.900 -0.579 0.000 1.342 359 G CA -1.057 43.777 45.100 -0.443 0.000 0.866 359 G HN 0.088 nan 8.290 nan 0.000 0.534 360 R N -0.420 119.597 120.500 -0.804 0.000 2.643 360 R HA 0.753 5.094 4.340 0.002 0.000 0.269 360 R C 0.544 176.762 176.300 -0.137 0.000 1.037 360 R CA 0.593 56.450 56.100 -0.406 0.000 0.894 360 R CB 1.091 31.120 30.300 -0.451 0.000 1.238 360 R HN 2.826 nan 8.270 nan 0.000 0.459 361 G N 2.297 111.092 108.800 -0.008 0.000 2.548 361 G HA2 -0.193 3.768 3.960 0.002 0.000 0.208 361 G HA3 -0.193 3.768 3.960 0.002 0.000 0.208 361 G C -2.088 172.875 174.900 0.105 0.000 1.308 361 G CA -0.536 44.614 45.100 0.083 0.000 0.924 361 G HN 0.398 nan 8.290 nan 0.000 0.540 362 P HA -0.002 nan 4.420 nan 0.000 0.221 362 P C 1.031 178.414 177.300 0.138 0.000 1.145 362 P CA 1.428 64.601 63.100 0.122 0.000 0.795 362 P CB -0.086 31.684 31.700 0.117 0.000 0.775 363 H N -1.895 117.303 119.070 0.213 0.000 2.520 363 H HA 0.179 4.736 4.556 0.002 0.000 0.284 363 H C 0.416 175.855 175.328 0.186 0.000 1.037 363 H CA -0.447 55.748 56.048 0.246 0.000 1.168 363 H CB 0.066 29.952 29.762 0.206 0.000 1.497 363 H HN -0.015 nan 8.280 nan 0.000 0.547 364 V N 1.890 121.913 119.914 0.181 0.000 2.720 364 V HA -0.128 3.993 4.120 0.002 0.000 0.307 364 V C 0.761 176.917 176.094 0.102 0.000 1.071 364 V CA -0.199 62.157 62.300 0.094 0.000 1.199 364 V CB 0.313 32.155 31.823 0.031 0.000 0.900 364 V HN 0.560 nan 8.190 nan 0.000 0.494 365 C N 10.367 129.739 119.300 0.120 0.000 2.592 365 C HA 0.237 4.698 4.460 0.002 0.000 0.408 365 C C -0.155 174.827 174.990 -0.015 0.000 1.436 365 C CA -0.574 58.506 59.018 0.104 0.000 1.595 365 C CB -0.030 27.849 27.740 0.232 0.000 2.487 365 C HN 0.944 nan 8.230 nan 0.000 0.610 366 P HA 0.072 nan 4.420 nan 0.000 0.222 366 P C 1.184 178.295 177.300 -0.315 0.000 1.153 366 P CA 1.564 64.499 63.100 -0.275 0.000 0.798 366 P CB -0.062 31.340 31.700 -0.496 0.000 0.796 367 G N 0.255 108.915 108.800 -0.234 0.000 3.181 367 G HA2 -0.005 3.957 3.960 0.002 0.000 0.219 367 G HA3 -0.005 3.957 3.960 0.002 0.000 0.219 367 G C 1.355 176.247 174.900 -0.012 0.000 1.182 367 G CA -0.038 45.017 45.100 -0.075 0.000 0.791 367 G HN 0.208 nan 8.290 nan 0.000 0.537 368 V N 0.795 120.630 119.914 -0.131 0.000 2.287 368 V HA -0.196 3.926 4.120 0.002 0.000 0.248 368 V C 2.760 178.711 176.094 -0.238 0.000 1.053 368 V CA 2.983 65.035 62.300 -0.413 0.000 1.027 368 V CB -0.252 31.140 31.823 -0.717 0.000 0.646 368 V HN 0.353 nan 8.190 nan 0.000 0.447 369 S N -0.124 115.516 115.700 -0.099 0.000 2.402 369 S HA -0.120 4.351 4.470 0.002 0.000 0.229 369 S C 1.687 176.293 174.600 0.010 0.000 1.021 369 S CA 1.629 59.806 58.200 -0.038 0.000 0.974 369 S CB -0.357 62.846 63.200 0.004 0.000 0.800 369 S HN 0.523 nan 8.310 nan 0.000 0.484 370 L N 2.007 123.269 121.223 0.065 0.000 2.056 370 L HA 0.092 4.433 4.340 0.002 0.000 0.207 370 L C 2.356 179.259 176.870 0.054 0.000 1.078 370 L CA 1.755 56.641 54.840 0.077 0.000 0.749 370 L CB -1.178 40.975 42.059 0.157 0.000 0.901 370 L HN 0.236 nan 8.230 nan 0.000 0.433 371 A N -0.442 122.412 122.820 0.057 0.000 1.902 371 A HA -0.219 4.102 4.320 0.002 0.000 0.217 371 A C 2.434 180.060 177.584 0.071 0.000 1.181 371 A CA 1.799 53.883 52.037 0.079 0.000 0.623 371 A CB -0.518 18.580 19.000 0.163 0.000 0.818 371 A HN 0.484 nan 8.150 nan 0.000 0.443 372 R N -1.258 119.265 120.500 0.039 0.000 2.075 372 R HA -0.080 4.262 4.340 0.002 0.000 0.232 372 R C 2.144 178.471 176.300 0.044 0.000 1.126 372 R CA 1.372 57.499 56.100 0.046 0.000 0.963 372 R CB -0.523 29.779 30.300 0.003 0.000 0.858 372 R HN 0.498 nan 8.270 nan 0.000 0.435 373 L N 1.657 122.898 121.223 0.029 0.000 2.017 373 L HA -0.158 4.183 4.340 0.002 0.000 0.208 373 L C 1.770 178.658 176.870 0.031 0.000 1.073 373 L CA 1.841 56.697 54.840 0.028 0.000 0.745 373 L CB -0.324 41.745 42.059 0.017 0.000 0.894 373 L HN 0.119 nan 8.230 nan 0.000 0.432 374 E N -0.319 119.896 120.200 0.026 0.000 2.058 374 E HA -0.248 4.103 4.350 0.002 0.000 0.194 374 E C 2.128 178.740 176.600 0.021 0.000 0.997 374 E CA 1.297 57.705 56.400 0.012 0.000 0.801 374 E CB -0.370 29.330 29.700 -0.000 0.000 0.746 374 E HN 0.674 nan 8.360 nan 0.000 0.450 375 A N 1.264 124.112 122.820 0.045 0.000 1.897 375 A HA -0.217 4.104 4.320 0.002 0.000 0.215 375 A C 2.065 179.709 177.584 0.100 0.000 1.181 375 A CA 1.463 53.543 52.037 0.073 0.000 0.620 375 A CB -0.415 18.644 19.000 0.099 0.000 0.821 375 A HN 0.265 nan 8.150 nan 0.000 0.443 376 E N 0.041 120.295 120.200 0.090 0.000 2.058 376 E HA -0.210 4.142 4.350 0.002 0.000 0.194 376 E C 1.823 178.482 176.600 0.097 0.000 0.997 376 E CA 1.659 58.116 56.400 0.095 0.000 0.801 376 E CB -0.265 29.477 29.700 0.070 0.000 0.746 376 E HN 0.653 nan 8.360 nan 0.000 0.450 377 I N 0.626 121.241 120.570 0.075 0.000 2.226 377 I HA -0.245 3.926 4.170 0.002 0.000 0.245 377 I C 2.538 178.721 176.117 0.109 0.000 1.100 377 I CA 1.062 62.408 61.300 0.077 0.000 1.374 377 I CB -0.295 37.735 38.000 0.049 0.000 1.057 377 I HN 0.222 nan 8.210 nan 0.000 0.413 378 A N 0.171 123.045 122.820 0.090 0.000 1.897 378 A HA -0.081 4.241 4.320 0.002 0.000 0.215 378 A C 2.363 180.109 177.584 0.270 0.000 1.181 378 A CA 1.356 53.462 52.037 0.114 0.000 0.620 378 A CB -0.725 18.214 19.000 -0.101 0.000 0.821 378 A HN 0.219 nan 8.150 nan 0.000 0.443 379 V N -0.142 119.910 119.914 0.229 0.000 2.407 379 V HA -0.060 4.061 4.120 0.002 0.000 0.245 379 V C 2.817 179.104 176.094 0.321 0.000 1.041 379 V CA 1.548 64.028 62.300 0.300 0.000 1.040 379 V CB -1.504 30.505 31.823 0.309 0.000 0.671 379 V HN 0.565 nan 8.190 nan 0.000 0.455 380 G N 0.303 109.247 108.800 0.240 0.000 2.514 380 G HA2 -0.301 3.660 3.960 0.002 0.000 0.217 380 G HA3 -0.301 3.660 3.960 0.002 0.000 0.217 380 G C 1.701 176.714 174.900 0.187 0.000 1.198 380 G CA 1.846 47.068 45.100 0.203 0.000 0.780 380 G HN 0.438 nan 8.290 nan 0.000 0.565 381 T N 0.815 115.468 114.554 0.164 0.000 2.665 381 T HA -0.157 4.195 4.350 0.002 0.000 0.268 381 T C 2.285 177.053 174.700 0.114 0.000 1.035 381 T CA 1.264 63.443 62.100 0.132 0.000 1.151 381 T CB -0.178 68.784 68.868 0.157 0.000 0.862 381 T HN 0.259 nan 8.240 nan 0.000 0.438 382 I N -0.369 120.276 120.570 0.126 0.000 2.315 382 I HA -0.084 4.088 4.170 0.002 0.000 0.248 382 I C 1.715 177.808 176.117 -0.040 0.000 1.117 382 I CA 1.373 62.664 61.300 -0.014 0.000 1.404 382 I CB -0.056 37.809 38.000 -0.225 0.000 1.071 382 I HN 0.212 nan 8.210 nan 0.000 0.419 383 F N 0.357 120.373 119.950 0.110 0.000 2.367 383 F HA -0.012 4.517 4.527 0.003 0.000 0.298 383 F C 2.550 178.370 175.800 0.033 0.000 1.094 383 F CA 0.587 58.636 58.000 0.081 0.000 1.409 383 F CB -0.111 38.937 39.000 0.080 0.000 1.064 383 F HN -0.135 nan 8.300 nan 0.000 0.528 384 R N -0.060 120.538 120.500 0.163 0.000 2.093 384 R HA 0.001 4.342 4.340 0.002 0.000 0.224 384 R C 2.020 178.278 176.300 -0.070 0.000 1.101 384 R CA 0.867 56.998 56.100 0.052 0.000 0.979 384 R CB -0.083 30.238 30.300 0.036 0.000 0.877 384 R HN 0.214 nan 8.270 nan 0.000 0.441 385 R N -0.843 119.550 120.500 -0.179 0.000 2.246 385 R HA 0.073 4.414 4.340 0.002 0.000 0.199 385 R C -0.094 175.628 176.300 -0.963 0.000 0.984 385 R CA 0.571 56.348 56.100 -0.538 0.000 1.015 385 R CB 0.500 30.421 30.300 -0.632 0.000 0.930 385 R HN 0.071 nan 8.270 nan 0.000 0.475 386 F N 0.513 120.418 119.950 -0.076 0.000 2.646 386 F HA 0.290 4.819 4.527 0.003 0.000 0.336 386 F C -1.748 174.056 175.800 0.006 0.000 1.437 386 F CA -1.942 56.006 58.000 -0.086 0.000 1.142 386 F CB 1.571 40.453 39.000 -0.198 0.000 1.530 386 F HN -0.179 nan 8.300 nan 0.000 0.591 387 P HA -0.183 nan 4.420 nan 0.000 0.220 387 P C 0.903 178.315 177.300 0.186 0.000 1.148 387 P CA 1.447 64.658 63.100 0.184 0.000 0.803 387 P CB 0.530 32.283 31.700 0.089 0.000 0.782 388 E N -0.779 119.507 120.200 0.143 0.000 2.419 388 E HA 0.134 4.485 4.350 0.002 0.000 0.190 388 E C 0.722 177.391 176.600 0.115 0.000 1.040 388 E CA -0.661 55.808 56.400 0.114 0.000 0.900 388 E CB -0.349 29.395 29.700 0.074 0.000 1.054 388 E HN 0.291 nan 8.360 nan 0.000 0.462 389 M N 1.465 121.150 119.600 0.142 0.000 2.235 389 M HA -0.096 4.385 4.480 0.002 0.000 0.336 389 M C -0.169 176.190 176.300 0.098 0.000 1.146 389 M CA 1.251 56.596 55.300 0.076 0.000 1.018 389 M CB 0.370 32.978 32.600 0.014 0.000 1.694 389 M HN -0.272 nan 8.290 nan 0.000 0.451 390 K N 3.900 124.330 120.400 0.050 0.000 2.464 390 K HA 0.382 4.703 4.320 0.002 0.000 0.253 390 K C -1.606 175.016 176.600 0.036 0.000 0.933 390 K CA -0.953 55.367 56.287 0.055 0.000 0.801 390 K CB 1.707 34.231 32.500 0.040 0.000 1.271 390 K HN 0.593 nan 8.250 nan 0.000 0.430 391 L N 3.858 125.107 121.223 0.042 0.000 2.534 391 L HA 0.056 4.397 4.340 0.002 0.000 0.271 391 L C 1.060 177.940 176.870 0.016 0.000 1.178 391 L CA 1.019 55.875 54.840 0.027 0.000 0.907 391 L CB 0.498 42.575 42.059 0.029 0.000 1.164 391 L HN 0.710 nan 8.230 nan 0.000 0.482 392 K N 3.413 123.817 120.400 0.007 0.000 2.314 392 K HA 0.076 4.397 4.320 0.002 0.000 0.198 392 K C -0.252 176.349 176.600 0.002 0.000 1.045 392 K CA 0.819 57.108 56.287 0.004 0.000 0.988 392 K CB 0.366 32.866 32.500 -0.001 0.000 0.783 392 K HN 0.847 nan 8.250 nan 0.000 0.484 393 E N -1.340 118.859 120.200 -0.001 0.000 2.409 393 E HA 0.099 4.450 4.350 0.002 0.000 0.280 393 E C -1.365 175.232 176.600 -0.004 0.000 1.079 393 E CA -0.901 55.498 56.400 -0.002 0.000 0.840 393 E CB 0.483 30.180 29.700 -0.005 0.000 1.309 393 E HN -0.172 nan 8.360 nan 0.000 0.447 394 T N 2.915 117.471 114.554 0.004 0.000 2.908 394 T HA 0.147 4.498 4.350 0.002 0.000 0.301 394 T C -2.209 172.488 174.700 -0.006 0.000 1.019 394 T CA -0.461 61.647 62.100 0.013 0.000 1.152 394 T CB -0.270 68.615 68.868 0.028 0.000 0.966 394 T HN 0.253 nan 8.240 nan 0.000 0.540 395 P HA 0.166 nan 4.420 nan 0.000 0.266 395 P C -0.712 176.514 177.300 -0.122 0.000 1.195 395 P CA -0.333 62.681 63.100 -0.143 0.000 0.768 395 P CB 0.327 31.878 31.700 -0.249 0.000 0.838 396 V N 4.453 124.244 119.914 -0.205 0.000 2.383 396 V HA 0.311 4.432 4.120 0.002 0.000 0.275 396 V C 0.138 176.083 176.094 -0.249 0.000 1.036 396 V CA -0.095 62.137 62.300 -0.113 0.000 0.889 396 V CB -0.246 31.535 31.823 -0.070 0.000 0.985 396 V HN 0.365 nan 8.190 nan 0.000 0.459 397 F N 2.202 122.093 119.950 -0.099 0.000 2.483 397 F HA 0.824 5.353 4.527 0.003 0.000 0.329 397 F C 0.995 176.669 175.800 -0.210 0.000 1.064 397 F CA -0.011 57.908 58.000 -0.135 0.000 0.986 397 F CB 1.940 40.846 39.000 -0.157 0.000 1.218 397 F HN 0.621 nan 8.300 nan 0.000 0.484 398 G N -0.336 108.444 108.800 -0.033 0.000 3.212 398 G HA2 0.341 4.302 3.960 0.002 0.000 0.188 398 G HA3 0.341 4.302 3.960 0.002 0.000 0.188 398 G C -1.355 173.294 174.900 -0.417 0.000 1.254 398 G CA -0.350 44.625 45.100 -0.208 0.000 0.957 398 G HN 0.578 nan 8.290 nan 0.000 0.596 399 Y N -0.362 120.071 120.300 0.221 0.000 2.715 399 Y HA 0.327 4.878 4.550 0.002 0.000 0.255 399 Y C 0.765 176.851 175.900 0.311 0.000 1.139 399 Y CA -0.740 57.521 58.100 0.269 0.000 1.151 399 Y CB 0.049 38.630 38.460 0.202 0.000 1.201 399 Y HN 0.404 nan 8.280 nan 0.000 0.556 400 H N 4.591 123.835 119.070 0.290 0.000 3.140 400 H HA -0.033 4.524 4.556 0.002 0.000 0.316 400 H C -1.627 173.882 175.328 0.302 0.000 0.986 400 H CA -0.576 55.634 56.048 0.270 0.000 1.397 400 H CB 1.469 31.398 29.762 0.279 0.000 1.377 400 H HN 0.181 nan 8.280 nan 0.000 0.585 401 P HA -0.069 nan 4.420 nan 0.000 0.223 401 P C 0.671 178.178 177.300 0.346 0.000 1.151 401 P CA 1.481 64.838 63.100 0.429 0.000 0.787 401 P CB 0.300 32.111 31.700 0.184 0.000 0.788 402 A N -1.634 121.395 122.820 0.348 0.000 2.085 402 A HA 0.295 4.616 4.320 0.002 0.000 0.208 402 A C 0.808 178.172 177.584 -0.367 0.000 1.191 402 A CA 0.132 52.062 52.037 -0.178 0.000 0.799 402 A CB -0.280 18.338 19.000 -0.636 0.000 0.877 402 A HN 0.090 nan 8.150 nan 0.000 0.473 403 F N -0.388 119.597 119.950 0.059 0.000 2.522 403 F HA 0.474 5.002 4.527 0.002 0.000 0.324 403 F C 0.450 176.183 175.800 -0.112 0.000 1.077 403 F CA -1.059 56.842 58.000 -0.165 0.000 0.944 403 F CB 1.616 40.353 39.000 -0.438 0.000 1.175 403 F HN -0.141 nan 8.300 nan 0.000 0.468 404 R N 2.392 122.943 120.500 0.086 0.000 3.247 404 R HA 0.083 4.424 4.340 0.002 0.000 0.212 404 R C -0.530 175.840 176.300 0.116 0.000 1.604 404 R CA -0.423 55.750 56.100 0.122 0.000 1.279 404 R CB -0.932 29.462 30.300 0.156 0.000 1.277 404 R HN 0.474 nan 8.270 nan 0.000 0.669 405 N N 2.973 121.632 118.700 -0.069 0.000 2.470 405 N HA 0.044 4.785 4.740 0.002 0.000 0.268 405 N C -0.228 175.172 175.510 -0.182 0.000 1.136 405 N CA -0.015 52.734 53.050 -0.501 0.000 0.961 405 N CB 1.193 39.536 38.487 -0.240 0.000 1.067 405 N HN 0.279 nan 8.380 nan 0.000 0.468 406 I N 1.720 122.153 120.570 -0.229 0.000 2.352 406 I HA 0.043 4.215 4.170 0.002 0.000 0.290 406 I C 1.311 177.374 176.117 -0.090 0.000 1.036 406 I CA -0.347 60.730 61.300 -0.372 0.000 1.336 406 I CB 0.921 38.681 38.000 -0.401 0.000 1.407 406 I HN 0.557 nan 8.210 nan 0.000 0.497 407 E N 3.543 123.659 120.200 -0.139 0.000 2.190 407 E HA -0.006 4.345 4.350 0.002 0.000 0.191 407 E C 0.130 176.699 176.600 -0.052 0.000 0.978 407 E CA 0.493 56.877 56.400 -0.026 0.000 0.839 407 E CB 0.369 30.063 29.700 -0.011 0.000 0.787 407 E HN 0.724 nan 8.360 nan 0.000 0.473 408 S N 0.246 115.874 115.700 -0.119 0.000 2.537 408 S HA 0.533 5.005 4.470 0.002 0.000 0.270 408 S C -1.213 173.300 174.600 -0.144 0.000 1.142 408 S CA -1.048 57.087 58.200 -0.108 0.000 0.870 408 S CB 2.130 65.281 63.200 -0.082 0.000 1.112 408 S HN 0.057 nan 8.310 nan 0.000 0.466 409 L N 2.131 123.287 121.223 -0.111 0.000 2.514 409 L HA 0.544 4.885 4.340 0.002 0.000 0.257 409 L C -1.446 175.386 176.870 -0.065 0.000 1.101 409 L CA -0.261 54.521 54.840 -0.096 0.000 0.911 409 L CB 0.445 42.456 42.059 -0.081 0.000 1.162 409 L HN 0.851 nan 8.230 nan 0.000 0.477 410 N N 2.460 121.127 118.700 -0.056 0.000 2.444 410 N HA 0.652 5.394 4.740 0.002 0.000 0.271 410 N C -0.406 175.097 175.510 -0.011 0.000 1.069 410 N CA -0.128 52.899 53.050 -0.038 0.000 0.965 410 N CB 1.606 40.071 38.487 -0.037 0.000 1.092 410 N HN 0.461 nan 8.380 nan 0.000 0.476 411 V N -0.010 119.912 119.914 0.013 0.000 3.158 411 V HA 0.661 4.782 4.120 0.002 0.000 0.311 411 V C -0.713 175.383 176.094 0.003 0.000 1.181 411 V CA -0.938 61.370 62.300 0.012 0.000 1.054 411 V CB 1.711 33.539 31.823 0.008 0.000 1.085 411 V HN 0.437 nan 8.190 nan 0.000 0.446 412 I N 1.656 122.212 120.570 -0.023 0.000 2.410 412 I HA 0.363 4.535 4.170 0.002 0.000 0.286 412 I C 0.350 176.410 176.117 -0.095 0.000 1.009 412 I CA -0.489 60.783 61.300 -0.047 0.000 1.111 412 I CB 1.785 39.774 38.000 -0.020 0.000 1.262 412 I HN 0.585 nan 8.210 nan 0.000 0.443 413 L N 5.273 126.372 121.223 -0.207 0.000 1.993 413 L HA 0.010 4.351 4.340 0.002 0.000 0.206 413 L C 0.850 177.682 176.870 -0.063 0.000 1.074 413 L CA 1.571 56.223 54.840 -0.313 0.000 0.746 413 L CB -0.731 40.797 42.059 -0.885 0.000 0.896 413 L HN 0.412 nan 8.230 nan 0.000 0.435 414 K N 0.356 120.738 120.400 -0.030 0.000 2.356 414 K HA 0.307 4.628 4.320 0.002 0.000 0.243 414 K C -2.330 174.280 176.600 0.015 0.000 1.072 414 K CA -1.499 54.815 56.287 0.044 0.000 1.014 414 K CB 0.510 33.055 32.500 0.074 0.000 1.523 414 K HN 0.019 nan 8.250 nan 0.000 0.455 415 P HA 0.132 nan 4.420 nan 0.000 0.276 415 P C -0.186 177.122 177.300 0.014 0.000 1.235 415 P CA -0.348 62.759 63.100 0.011 0.000 0.772 415 P CB 1.272 32.981 31.700 0.015 0.000 0.871 416 S N 0.000 115.706 115.700 0.010 0.000 2.498 416 S HA 0.000 4.471 4.470 0.002 0.000 0.327 416 S CA 0.000 58.206 58.200 0.010 0.000 1.107 416 S CB 0.000 63.204 63.200 0.007 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517