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 3n99_1_U DATA FIRST_RESID 0 DATA SEQUENCE HMRTNKDRLV RISVVGEIAP AKMRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVMA RRKEEEIPLM TLSCIGNEVI VMSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLMVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE MNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HMMGSGIGAS SSASTDYDIM DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIM TGDESKILPE EVERANISDY L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.352 175.328 0.039 0.000 0.993 0 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 0 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 1 M N 1.854 121.604 119.600 0.250 0.000 2.243 1 M HA 0.251 4.731 4.480 0.000 0.000 0.341 1 M C 0.539 176.954 176.300 0.191 0.000 1.130 1 M CA 0.011 55.435 55.300 0.207 0.000 1.162 1 M CB 0.705 33.431 32.600 0.210 0.000 1.497 1 M HN 0.363 nan 8.290 nan 0.000 0.456 2 R N 1.465 122.059 120.500 0.156 0.000 2.389 2 R HA 0.243 4.583 4.340 0.000 0.000 0.295 2 R C 0.035 176.382 176.300 0.078 0.000 1.075 2 R CA 0.125 56.291 56.100 0.111 0.000 1.005 2 R CB 0.532 30.879 30.300 0.079 0.000 0.987 2 R HN 0.767 nan 8.270 nan 0.000 0.452 3 T N -1.253 113.328 114.554 0.046 0.000 2.887 3 T HA 0.170 4.520 4.350 0.000 0.000 0.292 3 T C 0.454 175.153 174.700 -0.002 0.000 1.087 3 T CA -1.102 60.997 62.100 -0.001 0.000 1.009 3 T CB 1.373 70.209 68.868 -0.053 0.000 1.203 3 T HN 0.590 nan 8.240 nan 0.000 0.518 4 N N 0.361 119.046 118.700 -0.025 0.000 2.375 4 N HA 0.006 4.747 4.740 0.000 0.000 0.220 4 N C 1.161 176.671 175.510 -0.000 0.000 1.170 4 N CA -0.382 52.664 53.050 -0.008 0.000 0.833 4 N CB -0.247 38.231 38.487 -0.016 0.000 1.069 4 N HN 0.931 nan 8.380 nan 0.000 0.479 5 K N 0.018 120.415 120.400 -0.005 0.000 2.160 5 K HA -0.168 4.152 4.320 0.000 0.000 0.206 5 K C 0.201 176.894 176.600 0.154 0.000 1.047 5 K CA 1.509 57.810 56.287 0.024 0.000 0.930 5 K CB -0.074 32.428 32.500 0.002 0.000 0.720 5 K HN -0.087 nan 8.250 nan 0.000 0.450 6 D N 0.975 121.448 120.400 0.121 0.000 2.269 6 D HA -0.053 4.587 4.640 0.000 0.000 0.208 6 D C 1.588 177.952 176.300 0.107 0.000 0.963 6 D CA 0.787 54.863 54.000 0.127 0.000 0.864 6 D CB 0.020 40.871 40.800 0.085 0.000 0.936 6 D HN 0.341 nan 8.370 nan 0.000 0.505 7 R N -0.137 120.412 120.500 0.083 0.000 2.299 7 R HA 0.168 4.508 4.340 0.000 0.000 0.197 7 R C 0.549 176.900 176.300 0.085 0.000 0.971 7 R CA -0.039 56.101 56.100 0.067 0.000 1.030 7 R CB 0.228 30.552 30.300 0.039 0.000 0.932 7 R HN 0.148 nan 8.270 nan 0.000 0.477 8 L N 1.177 122.479 121.223 0.132 0.000 2.417 8 L HA 0.161 4.501 4.340 0.000 0.000 0.268 8 L C 0.161 177.164 176.870 0.222 0.000 1.158 8 L CA -0.452 54.482 54.840 0.157 0.000 0.819 8 L CB 0.990 43.134 42.059 0.143 0.000 1.112 8 L HN -0.200 nan 8.230 nan 0.000 0.458 9 V N 2.698 122.720 119.914 0.180 0.000 2.481 9 V HA 0.378 4.498 4.120 0.000 0.000 0.286 9 V C 0.112 176.335 176.094 0.214 0.000 1.042 9 V CA -0.553 61.836 62.300 0.147 0.000 0.928 9 V CB 1.472 33.347 31.823 0.088 0.000 0.986 9 V HN 0.666 nan 8.190 nan 0.000 0.462 10 R N 4.207 124.779 120.500 0.121 0.000 2.437 10 R HA 0.780 5.120 4.340 0.000 0.000 0.310 10 R C -1.342 174.977 176.300 0.033 0.000 0.955 10 R CA -0.425 55.719 56.100 0.073 0.000 0.851 10 R CB 1.307 31.489 30.300 -0.196 0.000 1.161 10 R HN 0.800 nan 8.270 nan 0.000 0.446 11 I N 2.669 123.273 120.570 0.056 0.000 2.827 11 I HA 0.260 4.431 4.170 0.000 0.000 0.298 11 I C -0.750 175.390 176.117 0.038 0.000 1.235 11 I CA -0.683 60.640 61.300 0.039 0.000 1.021 11 I CB 2.476 40.504 38.000 0.048 0.000 1.259 11 I HN 0.854 nan 8.210 nan 0.000 0.427 12 S N 5.943 121.657 115.700 0.023 0.000 2.488 12 S HA 0.405 4.875 4.470 0.000 0.000 0.278 12 S C -0.599 174.019 174.600 0.030 0.000 1.259 12 S CA -0.547 57.667 58.200 0.023 0.000 1.061 12 S CB 0.745 63.953 63.200 0.013 0.000 0.910 12 S HN 0.351 nan 8.310 nan 0.000 0.491 13 V N 4.972 124.908 119.914 0.036 0.000 2.357 13 V HA 0.432 4.552 4.120 0.000 0.000 0.284 13 V C 0.219 176.333 176.094 0.033 0.000 1.018 13 V CA -0.772 61.550 62.300 0.037 0.000 0.841 13 V CB 1.345 33.196 31.823 0.046 0.000 0.991 13 V HN 0.936 nan 8.190 nan 0.000 0.437 14 V N 2.850 122.780 119.914 0.027 0.000 2.716 14 V HA 1.099 5.219 4.120 0.000 0.000 0.304 14 V C 0.440 176.549 176.094 0.025 0.000 1.053 14 V CA 0.137 62.451 62.300 0.023 0.000 0.984 14 V CB 1.169 33.002 31.823 0.016 0.000 1.021 14 V HN 0.940 nan 8.190 nan 0.000 0.467 15 G N 2.643 111.456 108.800 0.022 0.000 2.731 15 G HA2 0.732 4.692 3.960 0.000 0.000 0.309 15 G HA3 0.732 4.692 3.960 0.000 0.000 0.309 15 G C -1.325 173.580 174.900 0.007 0.000 1.273 15 G CA -0.223 44.887 45.100 0.017 0.000 0.798 15 G HN 1.152 nan 8.290 nan 0.000 0.509 16 E N -1.072 119.126 120.200 -0.004 0.000 2.383 16 E HA 0.556 4.906 4.350 0.000 0.000 0.275 16 E C -0.958 175.619 176.600 -0.039 0.000 0.918 16 E CA -1.000 55.390 56.400 -0.017 0.000 0.764 16 E CB 2.235 31.924 29.700 -0.018 0.000 1.252 16 E HN 0.418 nan 8.360 nan 0.000 0.449 17 I N 1.797 122.339 120.570 -0.046 0.000 2.668 17 I HA 0.098 4.268 4.170 0.000 0.000 0.285 17 I C 0.503 176.562 176.117 -0.097 0.000 1.168 17 I CA 0.111 61.368 61.300 -0.073 0.000 1.424 17 I CB 0.452 38.410 38.000 -0.070 0.000 1.377 17 I HN 0.624 nan 8.210 nan 0.000 0.560 18 A N 9.778 132.498 122.820 -0.166 0.000 2.340 18 A HA 0.572 4.892 4.320 0.000 0.000 0.268 18 A C -2.206 175.307 177.584 -0.118 0.000 1.100 18 A CA -1.319 50.610 52.037 -0.179 0.000 0.803 18 A CB -0.035 18.707 19.000 -0.429 0.000 1.043 18 A HN 0.472 nan 8.150 nan 0.000 0.488 19 P HA 0.312 nan 4.420 nan 0.000 0.274 19 P C -0.147 177.141 177.300 -0.020 0.000 1.246 19 P CA -0.092 62.988 63.100 -0.033 0.000 0.795 19 P CB 0.602 32.295 31.700 -0.012 0.000 1.006 20 A N 2.371 125.183 122.820 -0.014 0.000 2.565 20 A HA 0.097 4.417 4.320 0.000 0.000 0.237 20 A C 0.297 177.891 177.584 0.016 0.000 1.053 20 A CA 0.545 52.585 52.037 0.004 0.000 0.755 20 A CB -0.629 18.371 19.000 0.000 0.000 0.980 20 A HN 0.446 nan 8.150 nan 0.000 0.506 21 K N 1.604 122.021 120.400 0.029 0.000 2.378 21 K HA 0.709 5.029 4.320 0.000 0.000 0.252 21 K C -1.142 175.456 176.600 -0.005 0.000 0.931 21 K CA -0.219 56.079 56.287 0.017 0.000 0.794 21 K CB 2.098 34.618 32.500 0.032 0.000 1.181 21 K HN 0.789 nan 8.250 nan 0.000 0.425 22 M N 2.258 121.848 119.600 -0.016 0.000 2.284 22 M HA 0.323 4.803 4.480 0.000 0.000 0.281 22 M C 0.209 176.493 176.300 -0.026 0.000 1.083 22 M CA -0.499 54.787 55.300 -0.024 0.000 0.965 22 M CB 2.376 34.962 32.600 -0.023 0.000 1.717 22 M HN 0.452 nan 8.290 nan 0.000 0.479 23 R N 0.276 120.758 120.500 -0.029 0.000 2.276 23 R HA 0.209 4.549 4.340 0.000 0.000 0.196 23 R C 0.380 176.673 176.300 -0.011 0.000 0.961 23 R CA 0.279 56.365 56.100 -0.023 0.000 1.024 23 R CB 0.600 30.883 30.300 -0.029 0.000 0.940 23 R HN 0.589 nan 8.270 nan 0.000 0.480 24 S N -0.955 114.739 115.700 -0.011 0.000 2.550 24 S HA 0.282 4.752 4.470 0.000 0.000 0.270 24 S C -2.236 172.332 174.600 -0.053 0.000 1.145 24 S CA -1.490 56.706 58.200 -0.007 0.000 0.852 24 S CB 1.791 65.023 63.200 0.054 0.000 1.119 24 S HN -0.159 nan 8.310 nan 0.000 0.465 25 P HA 0.022 nan 4.420 nan 0.000 0.220 25 P C -0.296 176.855 177.300 -0.249 0.000 1.148 25 P CA 0.990 63.934 63.100 -0.260 0.000 0.803 25 P CB -0.133 31.293 31.700 -0.456 0.000 0.782 26 Y N -0.043 120.262 120.300 0.008 0.000 2.310 26 Y HA 0.350 4.900 4.550 0.000 0.000 0.326 26 Y C 1.050 176.955 175.900 0.009 0.000 1.151 26 Y CA -0.608 57.499 58.100 0.011 0.000 1.195 26 Y CB 0.957 39.423 38.460 0.011 0.000 1.210 26 Y HN -0.241 nan 8.280 nan 0.000 0.483 27 S N 1.813 117.632 115.700 0.199 0.000 2.475 27 S HA 0.541 5.011 4.470 0.000 0.000 0.298 27 S C -0.759 173.900 174.600 0.099 0.000 1.119 27 S CA -0.822 57.447 58.200 0.116 0.000 1.085 27 S CB 1.084 64.338 63.200 0.089 0.000 1.028 27 S HN 0.342 nan 8.310 nan 0.000 0.489 28 V N 3.926 123.880 119.914 0.066 0.000 2.432 28 V HA 0.371 4.491 4.120 0.000 0.000 0.275 28 V C 0.937 177.058 176.094 0.046 0.000 1.043 28 V CA -0.697 61.629 62.300 0.042 0.000 0.925 28 V CB 1.017 32.859 31.823 0.032 0.000 0.985 28 V HN 1.029 nan 8.190 nan 0.000 0.466 29 T N 0.639 115.216 114.554 0.040 0.000 2.816 29 T HA 0.143 4.493 4.350 0.000 0.000 0.282 29 T C 1.501 176.229 174.700 0.048 0.000 0.993 29 T CA 0.236 62.364 62.100 0.047 0.000 0.994 29 T CB 1.204 70.096 68.868 0.040 0.000 1.025 29 T HN 0.853 nan 8.240 nan 0.000 0.529 30 T N -1.623 112.964 114.554 0.056 0.000 2.929 30 T HA -0.077 4.273 4.350 0.000 0.000 0.271 30 T C 1.196 175.919 174.700 0.038 0.000 1.085 30 T CA 1.138 63.270 62.100 0.054 0.000 1.125 30 T CB -0.521 68.383 68.868 0.060 0.000 0.874 30 T HN 0.679 nan 8.240 nan 0.000 0.494 31 E N 0.968 121.186 120.200 0.031 0.000 2.489 31 E HA 0.377 4.727 4.350 0.000 0.000 0.193 31 E C 1.475 178.083 176.600 0.012 0.000 1.057 31 E CA 0.503 56.916 56.400 0.020 0.000 0.866 31 E CB -0.358 29.353 29.700 0.018 0.000 0.916 31 E HN 0.651 nan 8.360 nan 0.000 0.500 32 G N 1.226 110.034 108.800 0.013 0.000 2.160 32 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 32 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 32 G C 0.429 175.320 174.900 -0.016 0.000 1.022 32 G CA 0.605 45.705 45.100 0.001 0.000 0.741 32 G HN 0.391 nan 8.290 nan 0.000 0.508 33 T N -2.877 111.670 114.554 -0.012 0.000 2.950 33 T HA 0.840 5.190 4.350 0.000 0.000 0.288 33 T C 0.279 174.956 174.700 -0.038 0.000 1.035 33 T CA -0.257 61.825 62.100 -0.030 0.000 1.028 33 T CB 2.581 71.442 68.868 -0.011 0.000 1.109 33 T HN 1.624 nan 8.240 nan 0.000 0.514 34 V N -0.687 119.178 119.914 -0.081 0.000 2.667 34 V HA 0.855 4.975 4.120 0.000 0.000 0.308 34 V C -0.527 175.594 176.094 0.044 0.000 1.048 34 V CA -1.242 61.014 62.300 -0.074 0.000 0.928 34 V CB 1.229 32.824 31.823 -0.380 0.000 1.004 34 V HN 1.046 nan 8.190 nan 0.000 0.444 35 R N 2.063 122.653 120.500 0.150 0.000 2.725 35 R HA 0.735 5.075 4.340 0.000 0.000 0.277 35 R C -1.713 174.717 176.300 0.217 0.000 0.987 35 R CA -0.839 55.361 56.100 0.167 0.000 0.901 35 R CB 2.736 33.100 30.300 0.106 0.000 1.207 35 R HN 0.650 nan 8.270 nan 0.000 0.463 36 V N 5.194 125.206 119.914 0.162 0.000 2.304 36 V HA 0.414 4.534 4.120 0.000 0.000 0.269 36 V C 0.062 176.189 176.094 0.056 0.000 1.036 36 V CA -0.313 62.031 62.300 0.074 0.000 0.840 36 V CB 0.295 32.121 31.823 0.004 0.000 1.036 36 V HN 0.566 nan 8.190 nan 0.000 0.466 37 I N 2.643 123.245 120.570 0.053 0.000 2.969 37 I HA 0.739 4.909 4.170 0.000 0.000 0.307 37 I C -2.870 173.271 176.117 0.041 0.000 1.149 37 I CA -2.861 58.472 61.300 0.055 0.000 1.008 37 I CB 2.351 40.395 38.000 0.074 0.000 1.232 37 I HN 0.252 nan 8.210 nan 0.000 0.435 38 P HA 0.226 nan 4.420 nan 0.000 0.267 38 P C -0.213 177.105 177.300 0.030 0.000 1.200 38 P CA -0.128 62.989 63.100 0.028 0.000 0.772 38 P CB 1.123 32.839 31.700 0.026 0.000 0.855 39 V N 1.500 121.427 119.914 0.022 0.000 6.981 39 V HA 0.373 4.493 4.120 0.000 0.000 0.267 39 V C 0.439 176.549 176.094 0.026 0.000 1.691 39 V CA -0.408 61.910 62.300 0.031 0.000 0.587 39 V CB -0.509 31.326 31.823 0.020 0.000 1.625 39 V HN 0.342 nan 8.190 nan 0.000 0.354 40 L N -0.346 120.898 121.223 0.034 0.000 2.492 40 L HA 1.063 5.403 4.340 0.000 0.000 0.263 40 L C 0.397 177.324 176.870 0.095 0.000 1.062 40 L CA 0.146 55.029 54.840 0.071 0.000 0.817 40 L CB 0.023 42.138 42.059 0.094 0.000 1.441 40 L HN 1.156 nan 8.230 nan 0.000 0.493 41 G N -2.061 106.835 108.800 0.160 0.000 2.698 41 G HA2 0.431 4.391 3.960 0.000 0.000 0.225 41 G HA3 0.431 4.391 3.960 0.000 0.000 0.225 41 G C 0.201 175.077 174.900 -0.040 0.000 1.345 41 G CA -0.268 44.881 45.100 0.081 0.000 0.871 41 G HN 2.639 nan 8.290 nan 0.000 0.540 42 G N -1.766 106.977 108.800 -0.095 0.000 2.796 42 G HA2 0.182 4.142 3.960 0.000 0.000 0.226 42 G HA3 0.182 4.142 3.960 0.000 0.000 0.226 42 G C -0.036 174.766 174.900 -0.163 0.000 1.381 42 G CA 0.128 45.160 45.100 -0.113 0.000 0.867 42 G HN 1.758 nan 8.290 nan 0.000 0.552 43 I N 1.092 121.518 120.570 -0.240 0.000 2.301 43 I HA 0.331 4.501 4.170 0.000 0.000 0.292 43 I C 0.705 176.478 176.117 -0.573 0.000 1.046 43 I CA -0.145 60.914 61.300 -0.401 0.000 1.282 43 I CB 1.308 38.987 38.000 -0.536 0.000 1.409 43 I HN 0.414 nan 8.210 nan 0.000 0.484 44 T N 6.243 120.568 114.554 -0.383 0.000 2.738 44 T HA 0.204 4.554 4.350 0.000 0.000 0.298 44 T C 0.729 175.262 174.700 -0.278 0.000 0.962 44 T CA -0.126 61.798 62.100 -0.294 0.000 0.972 44 T CB 0.316 69.070 68.868 -0.190 0.000 0.928 44 T HN 0.324 nan 8.240 nan 0.000 0.474 45 Y N 2.143 122.412 120.300 -0.052 0.000 2.395 45 Y HA 0.009 4.559 4.550 0.000 0.000 0.293 45 Y C 2.114 177.995 175.900 -0.031 0.000 1.123 45 Y CA 0.389 58.471 58.100 -0.031 0.000 1.227 45 Y CB 0.124 38.572 38.460 -0.019 0.000 1.012 45 Y HN 0.592 nan 8.280 nan 0.000 0.552 46 N N -1.018 117.716 118.700 0.058 0.000 2.299 46 N HA 0.145 4.885 4.740 0.000 0.000 0.246 46 N C -1.098 174.341 175.510 -0.117 0.000 1.254 46 N CA 0.174 53.243 53.050 0.032 0.000 0.879 46 N CB 0.081 38.621 38.487 0.088 0.000 1.214 46 N HN -0.026 nan 8.380 nan 0.000 0.510 47 V N 1.154 120.936 119.914 -0.221 0.000 2.531 47 V HA 0.523 4.643 4.120 0.000 0.000 0.301 47 V C -0.487 175.538 176.094 -0.115 0.000 1.034 47 V CA -0.779 61.316 62.300 -0.341 0.000 0.865 47 V CB 1.832 33.231 31.823 -0.706 0.000 0.995 47 V HN 0.380 nan 8.190 nan 0.000 0.424 48 K N 2.605 123.003 120.400 -0.005 0.000 2.536 48 K HA 0.765 5.085 4.320 0.000 0.000 0.269 48 K C -0.976 175.664 176.600 0.068 0.000 0.965 48 K CA -0.927 55.403 56.287 0.072 0.000 0.860 48 K CB 2.338 34.926 32.500 0.148 0.000 1.423 48 K HN 0.333 nan 8.250 nan 0.000 0.438 49 V N 1.478 121.429 119.914 0.063 0.000 2.720 49 V HA 0.240 4.360 4.120 0.000 0.000 0.307 49 V C 1.106 177.194 176.094 -0.010 0.000 1.071 49 V CA 2.597 64.901 62.300 0.007 0.000 1.199 49 V CB -0.034 31.766 31.823 -0.038 0.000 0.900 49 V HN 1.138 nan 8.190 nan 0.000 0.494 50 G N 4.442 113.240 108.800 -0.003 0.000 2.308 50 G HA2 -0.189 3.771 3.960 0.000 0.000 0.221 50 G HA3 -0.189 3.771 3.960 0.000 0.000 0.221 50 G C 0.045 174.977 174.900 0.054 0.000 1.032 50 G CA 0.177 45.276 45.100 -0.001 0.000 0.623 50 G HN 0.774 nan 8.290 nan 0.000 0.506 51 D N 0.902 121.368 120.400 0.109 0.000 2.360 51 D HA 0.488 5.128 4.640 0.000 0.000 0.242 51 D C 0.847 177.266 176.300 0.200 0.000 1.184 51 D CA 0.628 54.745 54.000 0.195 0.000 0.930 51 D CB 1.196 42.199 40.800 0.338 0.000 1.161 51 D HN 0.277 nan 8.370 nan 0.000 0.447 52 S N -0.406 115.424 115.700 0.217 0.000 2.572 52 S HA 0.231 4.701 4.470 0.000 0.000 0.279 52 S C 1.003 175.779 174.600 0.294 0.000 1.341 52 S CA -0.144 58.170 58.200 0.190 0.000 1.043 52 S CB 0.823 64.076 63.200 0.088 0.000 0.887 52 S HN 0.419 nan 8.310 nan 0.000 0.516 53 A N 4.108 127.035 122.820 0.177 0.000 2.168 53 A HA 0.221 4.541 4.320 0.000 0.000 0.215 53 A C 0.095 177.625 177.584 -0.089 0.000 1.152 53 A CA 0.677 52.727 52.037 0.022 0.000 0.716 53 A CB -0.285 18.595 19.000 -0.200 0.000 0.794 53 A HN 0.811 nan 8.150 nan 0.000 0.465 54 Y N -2.595 117.765 120.300 0.100 0.000 2.587 54 Y HA 0.514 5.064 4.550 0.000 0.000 0.337 54 Y C 1.427 177.230 175.900 -0.161 0.000 1.065 54 Y CA -0.112 57.996 58.100 0.013 0.000 1.126 54 Y CB 1.631 40.077 38.460 -0.024 0.000 1.279 54 Y HN 0.232 nan 8.280 nan 0.000 0.489 55 G N -0.534 108.278 108.800 0.020 0.000 2.176 55 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 55 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 55 G C -0.535 174.184 174.900 -0.302 0.000 0.979 55 G CA -0.434 44.551 45.100 -0.193 0.000 0.641 55 G HN 0.551 nan 8.290 nan 0.000 0.530 56 W N 0.575 121.903 121.300 0.046 0.000 2.376 56 W HA 0.672 5.332 4.660 0.000 0.000 0.322 56 W C 0.661 177.200 176.519 0.033 0.000 1.160 56 W CA -0.445 56.920 57.345 0.034 0.000 1.218 56 W CB 1.305 30.777 29.460 0.021 0.000 1.205 56 W HN 0.440 nan 8.180 nan 0.000 0.559 57 A N 3.317 126.315 122.820 0.296 0.000 2.990 57 A HA 0.607 4.927 4.320 0.000 0.000 0.282 57 A C 0.286 177.974 177.584 0.172 0.000 1.688 57 A CA 0.336 52.483 52.037 0.183 0.000 1.391 57 A CB -0.935 18.148 19.000 0.140 0.000 1.112 57 A HN 0.763 nan 8.150 nan 0.000 0.588 58 G N -0.048 108.850 108.800 0.163 0.000 2.576 58 G HA2 0.485 4.445 3.960 0.000 0.000 0.290 58 G HA3 0.485 4.445 3.960 0.000 0.000 0.290 58 G C -2.069 172.886 174.900 0.091 0.000 1.442 58 G CA -0.472 44.697 45.100 0.115 0.000 0.792 58 G HN 0.413 nan 8.290 nan 0.000 0.491 59 D N -1.906 118.534 120.400 0.067 0.000 2.787 59 D HA 0.531 5.171 4.640 0.000 0.000 0.246 59 D C 0.224 176.574 176.300 0.083 0.000 1.150 59 D CA -0.423 53.612 54.000 0.057 0.000 0.864 59 D CB 0.870 41.725 40.800 0.091 0.000 1.481 59 D HN 0.698 nan 8.370 nan 0.000 0.509 60 H N 0.680 119.712 119.070 -0.064 0.000 2.820 60 H HA -0.152 4.404 4.556 0.000 0.000 0.295 60 H C -0.361 174.865 175.328 -0.171 0.000 1.187 60 H CA 0.614 56.530 56.048 -0.221 0.000 1.144 60 H CB -1.276 28.344 29.762 -0.237 0.000 1.354 60 H HN 0.105 nan 8.280 nan 0.000 0.395 61 V N 0.982 120.891 119.914 -0.010 0.000 2.529 61 V HA -0.024 4.096 4.120 0.000 0.000 0.292 61 V C 0.993 177.065 176.094 -0.037 0.000 1.028 61 V CA 0.530 62.801 62.300 -0.047 0.000 1.074 61 V CB 0.928 32.670 31.823 -0.135 0.000 0.958 61 V HN 0.327 nan 8.190 nan 0.000 0.481 62 E N 7.482 127.673 120.200 -0.015 0.000 2.146 62 E HA 0.306 4.656 4.350 0.000 0.000 0.282 62 E C -2.340 174.241 176.600 -0.033 0.000 0.989 62 E CA -1.792 54.622 56.400 0.024 0.000 0.799 62 E CB 1.199 30.957 29.700 0.097 0.000 1.088 62 E HN 0.524 nan 8.360 nan 0.000 0.397 63 P HA 0.004 nan 4.420 nan 0.000 0.269 63 P C 0.739 178.028 177.300 -0.019 0.000 1.215 63 P CA 0.401 63.471 63.100 -0.050 0.000 0.780 63 P CB 0.901 32.596 31.700 -0.009 0.000 0.898 64 G N 1.502 110.285 108.800 -0.029 0.000 2.583 64 G HA2 -0.229 3.731 3.960 0.000 0.000 0.292 64 G HA3 -0.229 3.731 3.960 0.000 0.000 0.292 64 G C -0.739 174.138 174.900 -0.039 0.000 1.203 64 G CA 0.111 45.206 45.100 -0.009 0.000 0.987 64 G HN 0.582 nan 8.290 nan 0.000 0.554 65 V N 1.207 121.133 119.914 0.020 0.000 2.370 65 V HA 0.582 4.702 4.120 0.000 0.000 0.283 65 V C 0.406 176.500 176.094 -0.000 0.000 1.023 65 V CA 0.047 62.361 62.300 0.023 0.000 0.857 65 V CB 1.382 33.323 31.823 0.197 0.000 0.985 65 V HN 0.833 nan 8.190 nan 0.000 0.443 66 S N 4.039 119.697 115.700 -0.069 0.000 2.513 66 S HA 0.588 5.058 4.470 0.000 0.000 0.276 66 S C -0.226 174.257 174.600 -0.195 0.000 1.254 66 S CA -0.481 57.636 58.200 -0.138 0.000 1.053 66 S CB 1.481 64.528 63.200 -0.254 0.000 0.958 66 S HN 0.479 nan 8.310 nan 0.000 0.491 67 V N 5.316 125.141 119.914 -0.147 0.000 2.487 67 V HA 0.514 4.634 4.120 0.000 0.000 0.298 67 V C 0.024 176.067 176.094 -0.084 0.000 1.028 67 V CA -0.671 61.574 62.300 -0.091 0.000 0.860 67 V CB 1.233 33.058 31.823 0.004 0.000 0.991 67 V HN 0.961 nan 8.190 nan 0.000 0.427 68 M N 3.539 123.093 119.600 -0.076 0.000 2.777 68 M HA 0.975 5.455 4.480 0.000 0.000 0.307 68 M C 0.006 176.327 176.300 0.035 0.000 1.228 68 M CA -0.683 54.643 55.300 0.043 0.000 0.871 68 M CB 1.941 34.588 32.600 0.077 0.000 1.721 68 M HN 0.535 nan 8.290 nan 0.000 0.487 69 A N 1.039 123.891 122.820 0.054 0.000 2.406 69 A HA 0.299 4.619 4.320 0.000 0.000 0.243 69 A C 0.798 178.395 177.584 0.021 0.000 1.082 69 A CA -0.376 51.681 52.037 0.034 0.000 0.786 69 A CB 0.168 19.188 19.000 0.033 0.000 1.029 69 A HN 1.006 nan 8.150 nan 0.000 0.495 70 R N 0.050 120.559 120.500 0.015 0.000 2.189 70 R HA -0.027 4.313 4.340 0.000 0.000 0.223 70 R C 0.437 176.743 176.300 0.009 0.000 1.092 70 R CA 1.565 57.670 56.100 0.009 0.000 0.989 70 R CB -0.191 30.113 30.300 0.007 0.000 0.876 70 R HN 0.841 nan 8.270 nan 0.000 0.457 71 R N -1.858 118.649 120.500 0.011 0.000 2.765 71 R HA 0.180 4.520 4.340 0.000 0.000 0.277 71 R C -0.382 175.924 176.300 0.010 0.000 1.028 71 R CA -0.873 55.232 56.100 0.009 0.000 0.860 71 R CB 0.638 30.942 30.300 0.006 0.000 1.270 71 R HN -0.284 nan 8.270 nan 0.000 0.484 72 K N 0.669 121.072 120.400 0.006 0.000 2.103 72 K HA -0.183 4.137 4.320 0.000 0.000 0.207 72 K C 0.756 177.359 176.600 0.006 0.000 1.048 72 K CA 2.401 58.691 56.287 0.005 0.000 0.930 72 K CB 0.011 32.511 32.500 0.000 0.000 0.716 72 K HN 0.597 nan 8.250 nan 0.000 0.444 73 E N 0.599 120.803 120.200 0.006 0.000 2.265 73 E HA -0.157 4.193 4.350 0.000 0.000 0.196 73 E C 1.046 177.652 176.600 0.010 0.000 0.996 73 E CA 1.212 57.616 56.400 0.007 0.000 0.832 73 E CB 0.093 29.797 29.700 0.006 0.000 0.756 73 E HN 0.428 nan 8.360 nan 0.000 0.491 74 E N 0.158 120.365 120.200 0.012 0.000 2.479 74 E HA -0.003 4.347 4.350 0.000 0.000 0.193 74 E C 1.164 177.776 176.600 0.020 0.000 1.049 74 E CA -0.062 56.348 56.400 0.016 0.000 0.870 74 E CB 0.222 29.932 29.700 0.016 0.000 0.944 74 E HN 0.343 nan 8.360 nan 0.000 0.492 75 E N 0.918 121.128 120.200 0.018 0.000 2.028 75 E HA -0.160 4.190 4.350 0.000 0.000 0.191 75 E C 1.989 178.602 176.600 0.021 0.000 0.988 75 E CA 0.846 57.259 56.400 0.021 0.000 0.799 75 E CB 0.018 29.725 29.700 0.012 0.000 0.755 75 E HN 0.262 nan 8.360 nan 0.000 0.447 76 I N 1.549 122.129 120.570 0.016 0.000 2.127 76 I HA -0.215 3.955 4.170 0.000 0.000 0.241 76 I C -0.649 175.481 176.117 0.022 0.000 1.075 76 I CA 1.120 62.430 61.300 0.017 0.000 1.334 76 I CB -1.340 36.668 38.000 0.013 0.000 1.040 76 I HN 0.136 nan 8.210 nan 0.000 0.405 77 P HA -0.174 nan 4.420 nan 0.000 0.217 77 P C 1.925 179.245 177.300 0.033 0.000 1.150 77 P CA 1.248 64.364 63.100 0.027 0.000 0.832 77 P CB -0.097 31.618 31.700 0.025 0.000 0.787 78 L N -0.816 120.428 121.223 0.035 0.000 2.012 78 L HA -0.139 4.201 4.340 0.000 0.000 0.210 78 L C 2.321 179.220 176.870 0.049 0.000 1.073 78 L CA 2.238 57.105 54.840 0.043 0.000 0.748 78 L CB -1.252 40.835 42.059 0.046 0.000 0.891 78 L HN -0.167 nan 8.230 nan 0.000 0.431 79 M N -1.586 118.041 119.600 0.045 0.000 2.349 79 M HA -0.041 4.439 4.480 0.000 0.000 0.266 79 M C 2.017 178.342 176.300 0.042 0.000 1.076 79 M CA 1.399 56.728 55.300 0.049 0.000 1.126 79 M CB -1.329 31.296 32.600 0.041 0.000 1.392 79 M HN 0.298 nan 8.290 nan 0.000 0.440 80 T N 0.656 115.231 114.554 0.034 0.000 2.901 80 T HA 0.142 4.492 4.350 0.000 0.000 0.252 80 T C 2.013 176.729 174.700 0.026 0.000 1.035 80 T CA 0.667 62.783 62.100 0.026 0.000 1.142 80 T CB 0.017 68.898 68.868 0.021 0.000 0.869 80 T HN 0.255 nan 8.240 nan 0.000 0.442 81 L N 1.008 122.252 121.223 0.034 0.000 2.240 81 L HA 0.128 4.468 4.340 0.000 0.000 0.211 81 L C 0.945 177.845 176.870 0.050 0.000 1.106 81 L CA 0.258 55.122 54.840 0.041 0.000 0.793 81 L CB -0.329 41.759 42.059 0.049 0.000 0.927 81 L HN 0.068 nan 8.230 nan 0.000 0.446 82 S N -0.239 115.493 115.700 0.054 0.000 2.516 82 S HA 0.132 4.602 4.470 0.000 0.000 0.282 82 S C -0.109 174.525 174.600 0.056 0.000 1.286 82 S CA -0.429 57.810 58.200 0.065 0.000 1.066 82 S CB 0.361 63.601 63.200 0.066 0.000 0.884 82 S HN 0.202 nan 8.310 nan 0.000 0.491 83 C N 3.701 123.038 119.300 0.061 0.000 2.529 83 C HA 0.518 4.978 4.460 0.000 0.000 0.329 83 C C 0.605 175.631 174.990 0.061 0.000 1.194 83 C CA -1.071 57.970 59.018 0.039 0.000 1.779 83 C CB 0.440 28.177 27.740 -0.004 0.000 2.322 83 C HN 0.765 nan 8.230 nan 0.000 0.500 84 I N 2.557 123.155 120.570 0.046 0.000 2.598 84 I HA 0.347 4.517 4.170 0.000 0.000 0.284 84 I C 1.383 177.539 176.117 0.066 0.000 1.140 84 I CA 1.764 63.099 61.300 0.059 0.000 1.420 84 I CB 0.119 38.145 38.000 0.043 0.000 1.387 84 I HN 1.103 nan 8.210 nan 0.000 0.553 85 G N 4.491 113.352 108.800 0.101 0.000 2.234 85 G HA2 -0.265 3.695 3.960 0.000 0.000 0.235 85 G HA3 -0.265 3.695 3.960 0.000 0.000 0.235 85 G C 0.276 175.343 174.900 0.278 0.000 0.997 85 G CA -0.314 44.856 45.100 0.117 0.000 0.623 85 G HN 0.679 nan 8.290 nan 0.000 0.514 86 N N 1.441 120.284 118.700 0.238 0.000 2.353 86 N HA 0.302 5.042 4.740 0.000 0.000 0.248 86 N C 0.290 175.957 175.510 0.261 0.000 1.240 86 N CA 0.440 53.647 53.050 0.260 0.000 0.862 86 N CB 0.453 39.053 38.487 0.189 0.000 1.086 86 N HN 0.601 nan 8.380 nan 0.000 0.453 87 E N 1.689 122.012 120.200 0.206 0.000 2.392 87 E HA 0.149 4.499 4.350 0.000 0.000 0.264 87 E C -1.148 175.436 176.600 -0.028 0.000 1.024 87 E CA -0.387 56.029 56.400 0.027 0.000 0.903 87 E CB 0.647 30.362 29.700 0.025 0.000 0.963 87 E HN 0.141 nan 8.360 nan 0.000 0.432 88 V N 5.696 125.532 119.914 -0.131 0.000 2.789 88 V HA 0.468 4.588 4.120 0.000 0.000 0.311 88 V C -0.293 175.810 176.094 0.014 0.000 1.073 88 V CA -0.748 61.519 62.300 -0.055 0.000 0.921 88 V CB 1.684 33.443 31.823 -0.105 0.000 1.009 88 V HN 0.597 nan 8.190 nan 0.000 0.426 89 I N 3.196 123.810 120.570 0.073 0.000 2.533 89 I HA 0.443 4.613 4.170 0.000 0.000 0.290 89 I C -0.514 175.653 176.117 0.083 0.000 1.056 89 I CA -0.995 60.352 61.300 0.078 0.000 1.057 89 I CB 2.295 40.307 38.000 0.020 0.000 1.240 89 I HN 0.275 nan 8.210 nan 0.000 0.423 90 V N 6.696 126.637 119.914 0.046 0.000 2.508 90 V HA 0.146 4.266 4.120 0.000 0.000 0.281 90 V C 0.905 176.976 176.094 -0.037 0.000 1.041 90 V CA -0.003 62.273 62.300 -0.041 0.000 1.016 90 V CB 1.162 32.874 31.823 -0.185 0.000 0.984 90 V HN 0.701 nan 8.190 nan 0.000 0.478 91 M N 3.485 123.068 119.600 -0.029 0.000 2.333 91 M HA 0.229 4.709 4.480 0.000 0.000 0.257 91 M C 0.474 176.755 176.300 -0.031 0.000 1.078 91 M CA 0.271 55.557 55.300 -0.024 0.000 1.005 91 M CB 0.163 32.756 32.600 -0.011 0.000 1.444 91 M HN 0.829 nan 8.290 nan 0.000 0.496 92 S N -1.503 114.171 115.700 -0.043 0.000 2.656 92 S HA 0.849 5.319 4.470 0.000 0.000 0.273 92 S C 0.103 174.670 174.600 -0.055 0.000 1.168 92 S CA -0.018 58.157 58.200 -0.041 0.000 0.817 92 S CB 1.782 64.963 63.200 -0.032 0.000 1.146 92 S HN 0.581 nan 8.310 nan 0.000 0.475 93 G N 1.171 109.942 108.800 -0.048 0.000 2.693 93 G HA2 -0.143 3.817 3.960 0.000 0.000 0.226 93 G HA3 -0.143 3.817 3.960 0.000 0.000 0.226 93 G C -0.191 174.675 174.900 -0.058 0.000 1.354 93 G CA 0.380 45.449 45.100 -0.052 0.000 0.873 93 G HN 0.787 nan 8.290 nan 0.000 0.562 94 D N 0.200 120.564 120.400 -0.059 0.000 2.269 94 D HA 0.162 4.802 4.640 0.000 0.000 0.208 94 D C 2.362 178.618 176.300 -0.072 0.000 0.963 94 D CA 1.600 55.567 54.000 -0.056 0.000 0.864 94 D CB -0.276 40.495 40.800 -0.048 0.000 0.936 94 D HN 0.932 nan 8.370 nan 0.000 0.505 95 A N 0.440 123.197 122.820 -0.104 0.000 2.337 95 A HA 0.020 4.340 4.320 0.000 0.000 0.227 95 A C 0.964 178.472 177.584 -0.128 0.000 1.259 95 A CA -0.329 51.626 52.037 -0.136 0.000 0.870 95 A CB -0.362 18.506 19.000 -0.221 0.000 0.927 95 A HN -0.021 nan 8.150 nan 0.000 0.497 96 K N 0.215 120.560 120.400 -0.093 0.000 2.530 96 K HA 0.170 4.490 4.320 0.000 0.000 0.280 96 K C 1.255 177.820 176.600 -0.058 0.000 1.004 96 K CA 1.214 57.458 56.287 -0.072 0.000 1.071 96 K CB -0.166 32.303 32.500 -0.051 0.000 0.876 96 K HN 0.817 nan 8.250 nan 0.000 0.487 97 G N 2.197 110.969 108.800 -0.048 0.000 2.225 97 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 97 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 97 G C -0.005 174.880 174.900 -0.026 0.000 0.988 97 G CA 0.259 45.341 45.100 -0.030 0.000 0.625 97 G HN 0.653 nan 8.290 nan 0.000 0.527 98 S N 0.863 116.533 115.700 -0.050 0.000 2.572 98 S HA 0.553 5.023 4.470 0.000 0.000 0.279 98 S C 0.658 175.302 174.600 0.074 0.000 1.341 98 S CA 0.057 58.242 58.200 -0.026 0.000 1.043 98 S CB 0.912 64.039 63.200 -0.121 0.000 0.887 98 S HN 0.550 nan 8.310 nan 0.000 0.516 99 R N 0.485 121.050 120.500 0.108 0.000 2.711 99 R HA 0.715 5.055 4.340 0.000 0.000 0.284 99 R C 0.307 176.606 176.300 -0.003 0.000 0.968 99 R CA -0.651 55.478 56.100 0.048 0.000 0.924 99 R CB 2.021 32.266 30.300 -0.092 0.000 1.162 99 R HN 0.739 nan 8.270 nan 0.000 0.465 100 G N 0.966 109.569 108.800 -0.329 0.000 2.870 100 G HA2 0.682 4.642 3.960 0.000 0.000 0.299 100 G HA3 0.682 4.642 3.960 0.000 0.000 0.299 100 G C -1.714 172.626 174.900 -0.934 0.000 1.324 100 G CA -0.398 44.243 45.100 -0.765 0.000 0.808 100 G HN 0.278 nan 8.290 nan 0.000 0.535 101 F N -0.485 119.320 119.950 -0.242 0.000 2.569 101 F HA 0.480 5.007 4.527 0.000 0.000 0.312 101 F C 0.211 175.950 175.800 -0.102 0.000 1.109 101 F CA -0.845 57.099 58.000 -0.094 0.000 0.919 101 F CB 2.347 41.340 39.000 -0.012 0.000 1.211 101 F HN 0.236 nan 8.300 nan 0.000 0.446 102 V N 2.192 122.207 119.914 0.170 0.000 2.529 102 V HA 0.094 4.214 4.120 0.000 0.000 0.292 102 V C 0.992 177.152 176.094 0.110 0.000 1.028 102 V CA 0.794 63.153 62.300 0.098 0.000 1.074 102 V CB 0.770 32.651 31.823 0.095 0.000 0.958 102 V HN 1.020 nan 8.190 nan 0.000 0.481 103 T N 1.071 115.674 114.554 0.082 0.000 3.037 103 T HA 0.479 4.829 4.350 0.000 0.000 0.252 103 T C 0.724 175.459 174.700 0.058 0.000 1.073 103 T CA 0.493 62.633 62.100 0.066 0.000 1.091 103 T CB 0.517 69.421 68.868 0.062 0.000 0.935 103 T HN 1.137 nan 8.240 nan 0.000 0.488 104 G N 0.677 109.520 108.800 0.071 0.000 2.321 104 G HA2 0.507 4.468 3.960 0.000 0.000 0.296 104 G HA3 0.507 4.468 3.960 0.000 0.000 0.296 104 G C -2.286 172.678 174.900 0.106 0.000 1.287 104 G CA -0.693 44.455 45.100 0.079 0.000 0.846 104 G HN 0.595 nan 8.290 nan 0.000 0.508 105 K N -0.951 119.529 120.400 0.133 0.000 2.568 105 K HA 0.640 4.960 4.320 0.000 0.000 0.273 105 K C -1.950 174.802 176.600 0.254 0.000 0.951 105 K CA -1.043 55.348 56.287 0.174 0.000 0.854 105 K CB 2.277 34.855 32.500 0.130 0.000 1.424 105 K HN 0.765 nan 8.250 nan 0.000 0.427 106 H N 0.633 119.782 119.070 0.132 0.000 2.906 106 H HA 0.328 4.884 4.556 0.000 0.000 0.324 106 H C -0.524 174.839 175.328 0.058 0.000 0.973 106 H CA -0.793 55.336 56.048 0.134 0.000 1.321 106 H CB 1.545 31.387 29.762 0.132 0.000 1.535 106 H HN 0.915 nan 8.280 nan 0.000 0.518 107 G N 1.899 110.791 108.800 0.154 0.000 2.606 107 G HA2 0.415 4.375 3.960 0.000 0.000 0.252 107 G HA3 0.415 4.375 3.960 0.000 0.000 0.252 107 G C 0.732 175.503 174.900 -0.215 0.000 1.206 107 G CA 0.438 45.528 45.100 -0.017 0.000 0.861 107 G HN 1.041 nan 8.290 nan 0.000 0.561 108 G N -0.881 107.817 108.800 -0.170 0.000 4.492 108 G HA2 -0.224 3.736 3.960 0.000 0.000 0.265 108 G HA3 -0.224 3.736 3.960 0.000 0.000 0.265 108 G C 1.582 176.322 174.900 -0.267 0.000 1.702 108 G CA 1.403 46.379 45.100 -0.206 0.000 1.266 108 G HN 1.947 nan 8.290 nan 0.000 0.643 109 V N -0.976 118.668 119.914 -0.450 0.000 2.913 109 V HA 0.164 4.284 4.120 0.000 0.000 0.260 109 V C 1.036 176.879 176.094 -0.418 0.000 1.098 109 V CA 1.785 63.790 62.300 -0.492 0.000 1.121 109 V CB -1.046 30.293 31.823 -0.808 0.000 0.714 109 V HN 1.327 nan 8.190 nan 0.000 0.487 110 N N 1.093 119.596 118.700 -0.328 0.000 2.663 110 N HA -0.187 4.553 4.740 0.000 0.000 0.263 110 N C -0.345 175.205 175.510 0.067 0.000 1.109 110 N CA 1.132 54.119 53.050 -0.104 0.000 0.701 110 N CB -2.045 36.415 38.487 -0.045 0.000 0.879 110 N HN 0.911 nan 8.380 nan 0.000 0.550 111 H N -1.315 117.750 119.070 -0.007 0.000 2.469 111 H HA 0.564 5.120 4.556 0.000 0.000 0.342 111 H C -0.036 175.335 175.328 0.072 0.000 1.115 111 H CA -1.115 54.953 56.048 0.033 0.000 1.204 111 H CB 1.646 31.436 29.762 0.046 0.000 1.492 111 H HN -0.069 nan 8.280 nan 0.000 0.499 112 V N 4.885 124.903 119.914 0.172 0.000 2.481 112 V HA 0.214 4.334 4.120 0.000 0.000 0.286 112 V C -0.047 176.106 176.094 0.098 0.000 1.042 112 V CA -0.610 61.764 62.300 0.123 0.000 0.928 112 V CB 1.374 33.249 31.823 0.086 0.000 0.986 112 V HN 0.475 nan 8.190 nan 0.000 0.462 113 L N 5.076 126.357 121.223 0.096 0.000 2.317 113 L HA 0.754 5.094 4.340 0.000 0.000 0.281 113 L C -0.768 176.125 176.870 0.038 0.000 1.024 113 L CA -0.741 54.142 54.840 0.072 0.000 0.810 113 L CB 1.840 43.955 42.059 0.093 0.000 1.240 113 L HN 0.318 nan 8.230 nan 0.000 0.427 114 V N 0.709 120.623 119.914 0.001 0.000 2.709 114 V HA 0.278 4.398 4.120 0.000 0.000 0.308 114 V C -0.902 175.112 176.094 -0.135 0.000 1.062 114 V CA -0.710 61.524 62.300 -0.110 0.000 0.901 114 V CB 1.942 33.630 31.823 -0.225 0.000 1.003 114 V HN 0.704 nan 8.190 nan 0.000 0.425 115 H N 3.840 122.770 119.070 -0.233 0.000 2.552 115 H HA 0.663 5.219 4.556 0.000 0.000 0.311 115 H C -1.266 173.834 175.328 -0.381 0.000 1.071 115 H CA -0.201 55.753 56.048 -0.156 0.000 1.307 115 H CB 0.618 30.381 29.762 0.002 0.000 1.416 115 H HN 0.426 nan 8.280 nan 0.000 0.464 116 F N 1.857 121.508 119.950 -0.498 0.000 2.541 116 F HA 0.281 4.808 4.527 0.000 0.000 0.331 116 F C 0.513 175.944 175.800 -0.614 0.000 1.057 116 F CA -1.112 56.640 58.000 -0.414 0.000 0.975 116 F CB 0.930 39.798 39.000 -0.219 0.000 1.246 116 F HN 0.471 nan 8.300 nan 0.000 0.484 117 E N 0.779 120.961 120.200 -0.031 0.000 2.415 117 E HA -0.062 4.288 4.350 0.000 0.000 0.262 117 E C 1.037 177.645 176.600 0.013 0.000 1.038 117 E CA 0.169 56.582 56.400 0.022 0.000 0.921 117 E CB 0.504 30.255 29.700 0.086 0.000 0.950 117 E HN 0.740 nan 8.360 nan 0.000 0.438 118 E N 1.970 122.196 120.200 0.043 0.000 2.114 118 E HA -0.285 4.065 4.350 0.000 0.000 0.199 118 E C 0.942 177.568 176.600 0.043 0.000 1.008 118 E CA 1.938 58.370 56.400 0.053 0.000 0.810 118 E CB 0.212 29.956 29.700 0.074 0.000 0.739 118 E HN 0.412 nan 8.360 nan 0.000 0.456 119 E N -0.200 120.021 120.200 0.035 0.000 2.160 119 E HA -0.162 4.189 4.350 0.000 0.000 0.195 119 E C 2.029 178.629 176.600 -0.000 0.000 0.991 119 E CA 1.126 57.537 56.400 0.019 0.000 0.810 119 E CB -0.126 29.584 29.700 0.016 0.000 0.742 119 E HN 0.156 nan 8.360 nan 0.000 0.466 120 V N 0.893 120.799 119.914 -0.015 0.000 2.515 120 V HA -0.188 3.932 4.120 0.000 0.000 0.250 120 V C 2.074 178.117 176.094 -0.084 0.000 1.058 120 V CA 1.210 63.463 62.300 -0.078 0.000 1.064 120 V CB -0.446 31.297 31.823 -0.134 0.000 0.675 120 V HN 0.286 nan 8.190 nan 0.000 0.461 121 L N 0.578 121.792 121.223 -0.015 0.000 2.083 121 L HA -0.090 4.250 4.340 0.000 0.000 0.209 121 L C 2.571 179.518 176.870 0.127 0.000 1.083 121 L CA 1.704 56.565 54.840 0.034 0.000 0.752 121 L CB -1.136 40.988 42.059 0.108 0.000 0.899 121 L HN 0.481 nan 8.230 nan 0.000 0.433 122 G N -0.035 108.821 108.800 0.094 0.000 2.509 122 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 122 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 122 G C 1.638 176.553 174.900 0.026 0.000 1.124 122 G CA 0.272 45.412 45.100 0.066 0.000 0.776 122 G HN 0.366 nan 8.290 nan 0.000 0.547 123 K N -0.565 119.830 120.400 -0.009 0.000 2.361 123 K HA 0.281 4.601 4.320 0.000 0.000 0.194 123 K C 0.549 177.116 176.600 -0.055 0.000 1.032 123 K CA -0.320 55.944 56.287 -0.038 0.000 1.048 123 K CB 0.312 32.774 32.500 -0.063 0.000 0.842 123 K HN 0.219 nan 8.250 nan 0.000 0.526 124 L N 1.574 122.757 121.223 -0.066 0.000 2.439 124 L HA 0.157 4.497 4.340 0.000 0.000 0.269 124 L C -0.111 176.733 176.870 -0.043 0.000 1.179 124 L CA -0.296 54.484 54.840 -0.099 0.000 0.828 124 L CB 0.440 42.406 42.059 -0.155 0.000 1.106 124 L HN 0.068 nan 8.230 nan 0.000 0.467 125 M N 2.089 121.655 119.600 -0.057 0.000 2.518 125 M HA 0.409 4.889 4.480 0.000 0.000 0.300 125 M C -0.970 175.304 176.300 -0.044 0.000 1.175 125 M CA -0.574 54.707 55.300 -0.032 0.000 0.890 125 M CB 1.903 34.486 32.600 -0.028 0.000 1.710 125 M HN 0.116 nan 8.290 nan 0.000 0.453 126 V N 4.819 124.713 119.914 -0.033 0.000 2.694 126 V HA 0.400 4.520 4.120 0.000 0.000 0.306 126 V C 1.301 177.374 176.094 -0.036 0.000 1.054 126 V CA 1.781 64.056 62.300 -0.041 0.000 1.161 126 V CB 0.129 31.933 31.823 -0.032 0.000 0.916 126 V HN 1.187 nan 8.190 nan 0.000 0.490 127 G N 3.713 112.490 108.800 -0.039 0.000 2.234 127 G HA2 -0.191 3.769 3.960 0.000 0.000 0.235 127 G HA3 -0.191 3.769 3.960 0.000 0.000 0.235 127 G C -0.040 174.839 174.900 -0.033 0.000 0.997 127 G CA 0.005 45.086 45.100 -0.031 0.000 0.623 127 G HN 0.685 nan 8.290 nan 0.000 0.514 128 D N 1.862 122.236 120.400 -0.044 0.000 2.488 128 D HA 0.368 5.008 4.640 0.000 0.000 0.238 128 D C 0.916 177.193 176.300 -0.038 0.000 1.138 128 D CA 0.489 54.459 54.000 -0.049 0.000 0.873 128 D CB 0.618 41.373 40.800 -0.076 0.000 1.183 128 D HN 0.434 nan 8.370 nan 0.000 0.458 129 K N 1.802 122.184 120.400 -0.031 0.000 2.237 129 K HA 0.359 4.679 4.320 0.000 0.000 0.270 129 K C -0.134 176.461 176.600 -0.008 0.000 1.015 129 K CA -0.335 55.942 56.287 -0.017 0.000 0.949 129 K CB 1.096 33.588 32.500 -0.014 0.000 0.976 129 K HN 0.304 nan 8.250 nan 0.000 0.472 130 I N 3.329 123.906 120.570 0.011 0.000 2.569 130 I HA 0.234 4.404 4.170 0.000 0.000 0.290 130 I C -1.087 175.051 176.117 0.036 0.000 1.088 130 I CA -0.876 60.446 61.300 0.038 0.000 1.047 130 I CB 1.549 39.585 38.000 0.060 0.000 1.237 130 I HN 0.446 nan 8.210 nan 0.000 0.421 131 L N 7.646 128.893 121.223 0.040 0.000 2.305 131 L HA 0.628 4.968 4.340 0.000 0.000 0.284 131 L C -0.945 175.948 176.870 0.039 0.000 1.013 131 L CA -0.053 54.806 54.840 0.032 0.000 0.819 131 L CB 1.226 43.297 42.059 0.020 0.000 1.227 131 L HN 0.399 nan 8.230 nan 0.000 0.417 132 I N 5.089 125.683 120.570 0.040 0.000 2.354 132 I HA 0.333 4.503 4.170 0.000 0.000 0.292 132 I C 0.031 176.177 176.117 0.050 0.000 0.989 132 I CA -0.545 60.783 61.300 0.046 0.000 1.188 132 I CB 1.185 39.218 38.000 0.055 0.000 1.342 132 I HN 0.466 nan 8.210 nan 0.000 0.457 133 K N 6.289 126.720 120.400 0.052 0.000 2.183 133 K HA 0.476 4.796 4.320 0.000 0.000 0.272 133 K C -0.188 176.482 176.600 0.117 0.000 1.113 133 K CA -0.320 56.000 56.287 0.055 0.000 0.949 133 K CB 0.817 33.329 32.500 0.020 0.000 1.365 133 K HN 0.680 nan 8.250 nan 0.000 0.420 134 A N 2.829 125.722 122.820 0.121 0.000 2.363 134 A HA 0.392 4.712 4.320 0.000 0.000 0.270 134 A C -1.226 176.520 177.584 0.269 0.000 1.121 134 A CA -0.222 51.913 52.037 0.163 0.000 0.800 134 A CB 0.155 19.221 19.000 0.110 0.000 1.052 134 A HN 0.776 nan 8.150 nan 0.000 0.493 135 W N 1.476 122.786 121.300 0.016 0.000 3.889 135 W HA 0.498 5.158 4.660 0.000 0.000 0.310 135 W C 0.226 176.744 176.519 -0.002 0.000 1.167 135 W CA 0.002 57.352 57.345 0.008 0.000 1.299 135 W CB 0.862 30.331 29.460 0.016 0.000 1.214 135 W HN 1.536 nan 8.180 nan 0.000 0.451 136 G N 3.021 111.665 108.800 -0.259 0.000 3.259 136 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 136 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 136 G C -0.133 174.623 174.900 -0.240 0.000 0.993 136 G CA -0.656 44.203 45.100 -0.401 0.000 0.836 136 G HN 0.267 nan 8.290 nan 0.000 0.514 137 Q N 0.612 120.341 119.800 -0.119 0.000 2.304 137 Q HA 0.482 4.822 4.340 0.000 0.000 0.260 137 Q C 1.200 177.151 176.000 -0.082 0.000 0.965 137 Q CA 1.050 56.799 55.803 -0.090 0.000 0.898 137 Q CB 1.159 29.874 28.738 -0.039 0.000 1.196 137 Q HN 1.396 nan 8.270 nan 0.000 0.402 138 G N 1.556 110.300 108.800 -0.093 0.000 2.195 138 G HA2 -0.258 3.702 3.960 0.000 0.000 0.224 138 G HA3 -0.258 3.702 3.960 0.000 0.000 0.224 138 G C -0.131 174.702 174.900 -0.112 0.000 0.990 138 G CA -0.010 45.044 45.100 -0.077 0.000 0.639 138 G HN 0.487 nan 8.290 nan 0.000 0.514 139 L N 1.307 122.422 121.223 -0.179 0.000 2.490 139 L HA 0.612 4.952 4.340 0.000 0.000 0.274 139 L C 0.331 177.085 176.870 -0.194 0.000 1.201 139 L CA 0.628 55.331 54.840 -0.229 0.000 0.869 139 L CB 0.419 42.261 42.059 -0.362 0.000 1.123 139 L HN 0.223 nan 8.230 nan 0.000 0.484 140 K N 5.280 125.587 120.400 -0.154 0.000 2.426 140 K HA 0.512 4.832 4.320 0.000 0.000 0.251 140 K C -1.448 175.104 176.600 -0.079 0.000 0.941 140 K CA -0.757 55.468 56.287 -0.104 0.000 0.808 140 K CB 1.790 34.256 32.500 -0.057 0.000 1.265 140 K HN 0.526 nan 8.250 nan 0.000 0.432 141 L N 5.071 126.272 121.223 -0.036 0.000 2.259 141 L HA 0.256 4.596 4.340 0.000 0.000 0.288 141 L C 1.230 178.138 176.870 0.063 0.000 1.051 141 L CA -0.335 54.532 54.840 0.046 0.000 0.824 141 L CB 0.500 42.629 42.059 0.117 0.000 1.206 141 L HN 0.605 nan 8.230 nan 0.000 0.429 142 L N 1.895 123.144 121.223 0.044 0.000 2.083 142 L HA -0.131 4.209 4.340 0.000 0.000 0.209 142 L C 1.242 178.104 176.870 -0.012 0.000 1.083 142 L CA 1.069 55.919 54.840 0.016 0.000 0.752 142 L CB -0.142 41.925 42.059 0.014 0.000 0.899 142 L HN 0.693 nan 8.230 nan 0.000 0.433 143 D N -1.587 118.797 120.400 -0.025 0.000 2.340 143 D HA 0.020 4.660 4.640 0.000 0.000 0.220 143 D C 0.429 176.442 176.300 -0.480 0.000 1.039 143 D CA 0.611 54.485 54.000 -0.211 0.000 0.866 143 D CB 0.194 40.846 40.800 -0.246 0.000 0.913 143 D HN 0.418 nan 8.370 nan 0.000 0.523 144 H N -0.163 118.913 119.070 0.011 0.000 2.597 144 H HA 0.130 4.686 4.556 0.000 0.000 0.225 144 H C -1.728 173.598 175.328 -0.003 0.000 1.422 144 H CA -0.992 55.061 56.048 0.008 0.000 1.335 144 H CB 1.405 31.177 29.762 0.017 0.000 1.783 144 H HN -0.010 nan 8.280 nan 0.000 0.513 145 P HA -0.132 nan 4.420 nan 0.000 0.221 145 P C 0.757 178.076 177.300 0.032 0.000 1.145 145 P CA 1.115 64.233 63.100 0.030 0.000 0.795 145 P CB 0.528 32.234 31.700 0.009 0.000 0.775 146 D N -0.824 119.603 120.400 0.044 0.000 2.340 146 D HA 0.058 4.698 4.640 0.000 0.000 0.220 146 D C 0.255 176.567 176.300 0.020 0.000 1.039 146 D CA 0.261 54.279 54.000 0.029 0.000 0.866 146 D CB 0.394 41.211 40.800 0.029 0.000 0.913 146 D HN 0.061 nan 8.370 nan 0.000 0.523 147 V N 2.692 122.626 119.914 0.033 0.000 2.333 147 V HA 0.130 4.251 4.120 0.000 0.000 0.274 147 V C 0.198 176.277 176.094 -0.026 0.000 1.028 147 V CA -0.695 61.607 62.300 0.004 0.000 0.851 147 V CB 1.500 33.329 31.823 0.010 0.000 1.000 147 V HN -0.168 nan 8.190 nan 0.000 0.456 148 K N 4.400 124.764 120.400 -0.060 0.000 2.172 148 K HA 0.643 4.963 4.320 0.000 0.000 0.276 148 K C -0.364 176.167 176.600 -0.114 0.000 1.013 148 K CA -0.373 55.853 56.287 -0.101 0.000 0.913 148 K CB 2.044 34.458 32.500 -0.145 0.000 1.055 148 K HN 0.542 nan 8.250 nan 0.000 0.461 149 V N -0.258 119.559 119.914 -0.162 0.000 2.864 149 V HA 0.814 4.934 4.120 0.000 0.000 0.314 149 V C -0.340 175.626 176.094 -0.212 0.000 1.073 149 V CA -1.089 61.081 62.300 -0.216 0.000 0.956 149 V CB 1.687 33.260 31.823 -0.417 0.000 1.023 149 V HN 0.937 nan 8.190 nan 0.000 0.435 150 M N 1.149 120.637 119.600 -0.187 0.000 2.790 150 M HA 0.598 5.078 4.480 0.000 0.000 0.272 150 M C -0.483 175.751 176.300 -0.109 0.000 1.168 150 M CA -0.557 54.655 55.300 -0.147 0.000 0.829 150 M CB 1.905 34.438 32.600 -0.112 0.000 1.675 150 M HN 0.637 nan 8.290 nan 0.000 0.505 151 N N -0.094 118.555 118.700 -0.085 0.000 2.753 151 N HA -0.150 4.590 4.740 0.000 0.000 0.251 151 N C -1.003 174.483 175.510 -0.041 0.000 1.097 151 N CA 1.492 54.517 53.050 -0.042 0.000 0.786 151 N CB -1.177 37.305 38.487 -0.009 0.000 1.137 151 N HN 0.796 nan 8.380 nan 0.000 0.566 152 I N 0.386 120.900 120.570 -0.094 0.000 2.569 152 I HA 0.144 4.314 4.170 0.000 0.000 0.290 152 I C -0.385 175.639 176.117 -0.155 0.000 1.088 152 I CA -0.713 60.540 61.300 -0.078 0.000 1.047 152 I CB 1.549 39.534 38.000 -0.025 0.000 1.237 152 I HN -0.104 nan 8.210 nan 0.000 0.421 153 D N 9.034 129.379 120.400 -0.091 0.000 2.531 153 D HA 0.020 4.660 4.640 0.000 0.000 0.239 153 D C -1.813 174.349 176.300 -0.230 0.000 1.144 153 D CA -0.942 52.974 54.000 -0.140 0.000 0.869 153 D CB 1.737 42.572 40.800 0.059 0.000 1.160 153 D HN 0.291 nan 8.370 nan 0.000 0.484 154 P HA -0.108 nan 4.420 nan 0.000 0.218 154 P C 0.644 177.866 177.300 -0.130 0.000 1.148 154 P CA 0.858 63.708 63.100 -0.418 0.000 0.822 154 P CB 0.327 31.579 31.700 -0.746 0.000 0.784 155 D N -1.056 119.327 120.400 -0.029 0.000 2.183 155 D HA -0.088 4.552 4.640 0.000 0.000 0.203 155 D C 1.837 178.137 176.300 0.000 0.000 0.969 155 D CA 0.700 54.737 54.000 0.061 0.000 0.842 155 D CB -0.615 40.298 40.800 0.187 0.000 0.957 155 D HN 0.091 nan 8.370 nan 0.000 0.484 156 L N 0.053 121.274 121.223 -0.003 0.000 2.072 156 L HA -0.018 4.322 4.340 0.000 0.000 0.205 156 L C 1.992 178.818 176.870 -0.073 0.000 1.079 156 L CA 1.177 55.984 54.840 -0.055 0.000 0.752 156 L CB -0.825 41.215 42.059 -0.032 0.000 0.906 156 L HN -0.117 nan 8.230 nan 0.000 0.436 157 F N 1.074 120.921 119.950 -0.172 0.000 2.154 157 F HA -0.255 4.272 4.527 0.000 0.000 0.301 157 F C 2.258 177.946 175.800 -0.187 0.000 1.087 157 F CA 2.114 60.008 58.000 -0.176 0.000 1.274 157 F CB -0.212 38.679 39.000 -0.182 0.000 1.009 157 F HN 0.286 nan 8.300 nan 0.000 0.485 158 E N -0.434 119.671 120.200 -0.157 0.000 2.418 158 E HA -0.131 4.219 4.350 0.000 0.000 0.197 158 E C 1.466 177.911 176.600 -0.258 0.000 1.026 158 E CA 0.677 56.940 56.400 -0.229 0.000 0.862 158 E CB -0.035 29.555 29.700 -0.183 0.000 0.799 158 E HN 0.461 nan 8.360 nan 0.000 0.518 159 K N 0.134 120.329 120.400 -0.341 0.000 2.358 159 K HA 0.161 4.481 4.320 0.000 0.000 0.197 159 K C 1.122 177.256 176.600 -0.777 0.000 1.025 159 K CA -0.038 55.947 56.287 -0.504 0.000 1.104 159 K CB 0.544 32.706 32.500 -0.563 0.000 0.855 159 K HN 0.091 nan 8.250 nan 0.000 0.531 160 L N 0.247 121.122 121.223 -0.580 0.000 2.591 160 L HA 0.115 4.455 4.340 0.000 0.000 0.228 160 L C 0.925 177.613 176.870 -0.304 0.000 1.133 160 L CA 0.293 54.850 54.840 -0.470 0.000 0.880 160 L CB -0.222 41.627 42.059 -0.349 0.000 1.033 160 L HN 0.418 nan 8.230 nan 0.000 0.450 161 G N 1.060 109.688 108.800 -0.287 0.000 2.147 161 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 161 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 161 G C 0.216 175.025 174.900 -0.152 0.000 1.005 161 G CA -0.171 44.829 45.100 -0.166 0.000 0.713 161 G HN 0.304 nan 8.290 nan 0.000 0.515 162 I N 0.126 120.559 120.570 -0.229 0.000 2.638 162 I HA 0.352 4.523 4.170 0.000 0.000 0.286 162 I C 0.685 176.726 176.117 -0.128 0.000 1.088 162 I CA 0.263 61.443 61.300 -0.200 0.000 1.397 162 I CB 0.958 38.744 38.000 -0.357 0.000 1.414 162 I HN 0.133 nan 8.210 nan 0.000 0.566 163 Q N 5.134 124.902 119.800 -0.054 0.000 2.271 163 Q HA 0.244 4.584 4.340 0.000 0.000 0.268 163 Q C -1.258 174.764 176.000 0.036 0.000 1.021 163 Q CA -0.737 55.053 55.803 -0.023 0.000 0.802 163 Q CB 2.663 31.370 28.738 -0.051 0.000 1.282 163 Q HN 0.636 nan 8.270 nan 0.000 0.431 164 E N 2.298 122.520 120.200 0.038 0.000 2.331 164 E HA 0.455 4.805 4.350 0.000 0.000 0.272 164 E C -0.731 175.929 176.600 0.100 0.000 1.036 164 E CA -0.578 55.876 56.400 0.089 0.000 0.864 164 E CB 1.499 31.292 29.700 0.155 0.000 1.035 164 E HN 0.254 nan 8.360 nan 0.000 0.408 165 K N 3.134 123.623 120.400 0.150 0.000 2.670 165 K HA 0.086 4.406 4.320 0.000 0.000 0.274 165 K C -1.198 175.484 176.600 0.136 0.000 1.068 165 K CA -0.548 55.800 56.287 0.103 0.000 0.967 165 K CB 0.401 32.908 32.500 0.012 0.000 1.297 165 K HN 0.701 nan 8.250 nan 0.000 0.477 166 N N 2.358 121.117 118.700 0.099 0.000 2.814 166 N HA -0.142 4.598 4.740 0.000 0.000 0.247 166 N C 0.323 175.892 175.510 0.098 0.000 1.089 166 N CA 1.246 54.346 53.050 0.083 0.000 0.682 166 N CB -1.357 37.175 38.487 0.075 0.000 0.970 166 N HN 1.102 nan 8.380 nan 0.000 0.554 167 G N -0.463 108.413 108.800 0.126 0.000 2.296 167 G HA2 -0.361 3.599 3.960 0.000 0.000 0.282 167 G HA3 -0.361 3.599 3.960 0.000 0.000 0.282 167 G C 0.007 175.039 174.900 0.219 0.000 1.014 167 G CA 1.346 46.549 45.100 0.171 0.000 0.812 167 G HN 0.612 nan 8.290 nan 0.000 0.508 168 K N -0.880 119.627 120.400 0.178 0.000 2.385 168 K HA 0.703 5.023 4.320 0.000 0.000 0.248 168 K C -0.324 176.281 176.600 0.008 0.000 0.955 168 K CA -1.060 55.263 56.287 0.061 0.000 0.816 168 K CB 2.167 34.665 32.500 -0.004 0.000 1.250 168 K HN 0.108 nan 8.250 nan 0.000 0.434 169 I N 2.606 123.098 120.570 -0.131 0.000 2.355 169 I HA 0.205 4.375 4.170 0.000 0.000 0.288 169 I C -0.182 175.836 176.117 -0.165 0.000 0.999 169 I CA -0.645 60.571 61.300 -0.140 0.000 1.163 169 I CB 0.894 38.761 38.000 -0.222 0.000 1.316 169 I HN 0.352 nan 8.210 nan 0.000 0.454 170 H N 5.902 124.926 119.070 -0.076 0.000 2.488 170 H HA 0.463 5.019 4.556 0.000 0.000 0.322 170 H C -0.848 174.434 175.328 -0.076 0.000 1.078 170 H CA -0.565 55.447 56.048 -0.061 0.000 1.260 170 H CB 2.186 31.919 29.762 -0.049 0.000 1.425 170 H HN 0.219 nan 8.280 nan 0.000 0.471 171 V N 5.919 125.837 119.914 0.006 0.000 2.443 171 V HA 0.202 4.322 4.120 0.000 0.000 0.293 171 V C -2.310 173.776 176.094 -0.014 0.000 1.021 171 V CA -2.039 60.245 62.300 -0.027 0.000 0.848 171 V CB 1.658 33.455 31.823 -0.045 0.000 0.998 171 V HN 0.625 nan 8.190 nan 0.000 0.424 172 P HA 0.307 nan 4.420 nan 0.000 0.271 172 P C -0.676 176.618 177.300 -0.009 0.000 1.220 172 P CA 0.082 63.178 63.100 -0.007 0.000 0.768 172 P CB 1.020 32.718 31.700 -0.004 0.000 0.848 173 V N 1.094 121.003 119.914 -0.008 0.000 3.007 173 V HA 0.418 4.538 4.120 0.000 0.000 0.311 173 V C 0.886 176.973 176.094 -0.011 0.000 1.120 173 V CA -0.687 61.606 62.300 -0.011 0.000 0.980 173 V CB 1.748 33.560 31.823 -0.019 0.000 1.033 173 V HN 0.326 nan 8.190 nan 0.000 0.429 174 V N -0.644 119.263 119.914 -0.012 0.000 3.129 174 V HA 0.768 4.888 4.120 0.000 0.000 0.259 174 V C 0.742 176.825 176.094 -0.019 0.000 1.116 174 V CA 1.119 63.411 62.300 -0.013 0.000 1.127 174 V CB -0.416 31.400 31.823 -0.011 0.000 0.742 174 V HN 2.145 nan 8.190 nan 0.000 0.474 175 A N -0.242 122.563 122.820 -0.025 0.000 2.605 175 A HA 0.723 5.043 4.320 0.000 0.000 0.294 175 A C -1.051 176.507 177.584 -0.042 0.000 1.062 175 A CA -0.941 51.076 52.037 -0.034 0.000 0.682 175 A CB 1.302 20.280 19.000 -0.036 0.000 1.278 175 A HN 0.284 nan 8.150 nan 0.000 0.410 176 K N 1.592 121.963 120.400 -0.048 0.000 2.425 176 K HA 0.585 4.905 4.320 0.000 0.000 0.259 176 K C -1.264 175.288 176.600 -0.080 0.000 0.978 176 K CA -0.129 56.123 56.287 -0.058 0.000 0.883 176 K CB 1.705 34.178 32.500 -0.045 0.000 1.110 176 K HN 0.577 nan 8.250 nan 0.000 0.436 177 I N 5.073 125.578 120.570 -0.108 0.000 2.331 177 I HA 0.249 4.419 4.170 0.000 0.000 0.292 177 I C -2.153 173.847 176.117 -0.194 0.000 0.998 177 I CA -2.513 58.696 61.300 -0.152 0.000 1.267 177 I CB 1.209 39.108 38.000 -0.168 0.000 1.386 177 I HN 0.269 nan 8.210 nan 0.000 0.476 178 P HA 0.103 nan 4.420 nan 0.000 0.274 178 P C 0.483 177.578 177.300 -0.342 0.000 1.231 178 P CA -0.265 62.664 63.100 -0.284 0.000 0.790 178 P CB 0.933 32.377 31.700 -0.426 0.000 0.951 179 A N 2.583 125.285 122.820 -0.197 0.000 1.940 179 A HA -0.264 4.056 4.320 0.000 0.000 0.221 179 A C 1.849 179.390 177.584 -0.072 0.000 1.190 179 A CA 2.128 54.067 52.037 -0.163 0.000 0.647 179 A CB -1.842 17.341 19.000 0.305 0.000 0.821 179 A HN 0.821 nan 8.150 nan 0.000 0.457 180 H N -3.012 116.058 119.070 -0.000 0.000 2.548 180 H HA 0.180 4.736 4.556 0.000 0.000 0.268 180 H C 1.199 176.524 175.328 -0.005 0.000 0.975 180 H CA 0.820 56.873 56.048 0.007 0.000 1.195 180 H CB -0.300 29.457 29.762 -0.008 0.000 1.397 180 H HN 0.368 nan 8.280 nan 0.000 0.572 181 M N 0.874 120.323 119.600 -0.250 0.000 2.561 181 M HA 0.163 4.643 4.480 0.000 0.000 0.238 181 M C 0.096 176.335 176.300 -0.100 0.000 1.131 181 M CA 0.194 55.411 55.300 -0.137 0.000 1.046 181 M CB -0.093 32.377 32.600 -0.216 0.000 1.532 181 M HN 0.175 nan 8.290 nan 0.000 0.497 182 M N -0.401 119.146 119.600 -0.089 0.000 2.233 182 M HA 0.477 4.957 4.480 0.000 0.000 0.355 182 M C 1.000 177.356 176.300 0.092 0.000 1.191 182 M CA -0.129 55.141 55.300 -0.051 0.000 1.101 182 M CB 0.836 33.418 32.600 -0.029 0.000 1.592 182 M HN 0.160 nan 8.290 nan 0.000 0.461 183 G N 0.669 109.517 108.800 0.080 0.000 3.088 183 G HA2 0.181 4.141 3.960 0.000 0.000 0.197 183 G HA3 0.181 4.141 3.960 0.000 0.000 0.197 183 G C -0.490 174.476 174.900 0.110 0.000 1.611 183 G CA -0.239 44.911 45.100 0.084 0.000 0.771 183 G HN 0.606 nan 8.290 nan 0.000 0.789 184 S N 0.362 116.046 115.700 -0.026 0.000 2.593 184 S HA 0.376 4.846 4.470 0.000 0.000 0.300 184 S C 1.405 176.088 174.600 0.138 0.000 1.267 184 S CA 1.689 59.858 58.200 -0.053 0.000 1.065 184 S CB -0.132 62.849 63.200 -0.366 0.000 0.807 184 S HN 2.149 nan 8.310 nan 0.000 0.499 185 G N 4.175 113.051 108.800 0.128 0.000 2.254 185 G HA2 -0.210 3.750 3.960 0.000 0.000 0.225 185 G HA3 -0.210 3.750 3.960 0.000 0.000 0.225 185 G C 0.268 175.185 174.900 0.027 0.000 1.003 185 G CA -0.113 45.067 45.100 0.135 0.000 0.622 185 G HN 0.770 nan 8.290 nan 0.000 0.507 186 I N 1.819 122.438 120.570 0.081 0.000 2.826 186 I HA 0.274 4.444 4.170 0.000 0.000 0.295 186 I C 1.808 177.894 176.117 -0.051 0.000 1.213 186 I CA 2.127 63.408 61.300 -0.032 0.000 1.436 186 I CB 0.368 38.422 38.000 0.089 0.000 1.348 186 I HN 1.163 nan 8.210 nan 0.000 0.570 187 G N 4.149 112.887 108.800 -0.103 0.000 2.195 187 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 187 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 187 G C 0.491 175.359 174.900 -0.053 0.000 0.984 187 G CA -0.068 44.994 45.100 -0.063 0.000 0.633 187 G HN 1.044 nan 8.290 nan 0.000 0.525 188 A N 0.423 123.205 122.820 -0.064 0.000 2.555 188 A HA 0.599 4.919 4.320 0.000 0.000 0.233 188 A C 1.760 179.320 177.584 -0.040 0.000 1.060 188 A CA 1.582 53.595 52.037 -0.041 0.000 0.759 188 A CB 0.315 19.294 19.000 -0.034 0.000 0.995 188 A HN 1.367 nan 8.150 nan 0.000 0.506 189 S N 0.448 116.137 115.700 -0.018 0.000 2.383 189 S HA -0.053 4.417 4.470 0.000 0.000 0.229 189 S C 1.014 175.615 174.600 0.002 0.000 1.030 189 S CA 1.707 59.902 58.200 -0.007 0.000 1.002 189 S CB -0.219 62.981 63.200 -0.000 0.000 0.829 189 S HN 1.170 nan 8.310 nan 0.000 0.467 190 S N -0.598 115.099 115.700 -0.006 0.000 2.614 190 S HA 0.437 4.907 4.470 0.000 0.000 0.288 190 S C 0.691 175.276 174.600 -0.025 0.000 1.137 190 S CA -0.146 58.052 58.200 -0.003 0.000 0.992 190 S CB 1.704 64.910 63.200 0.011 0.000 1.026 190 S HN 0.409 nan 8.310 nan 0.000 0.486 191 S N 3.618 119.288 115.700 -0.048 0.000 2.500 191 S HA -0.021 4.449 4.470 0.000 0.000 0.239 191 S C 1.639 176.227 174.600 -0.021 0.000 0.989 191 S CA 0.716 58.885 58.200 -0.052 0.000 0.951 191 S CB -0.345 62.809 63.200 -0.077 0.000 0.759 191 S HN 0.915 nan 8.310 nan 0.000 0.523 192 A N 1.502 124.309 122.820 -0.021 0.000 2.167 192 A HA 0.234 4.554 4.320 0.000 0.000 0.214 192 A C 2.055 179.645 177.584 0.010 0.000 1.151 192 A CA 0.855 52.884 52.037 -0.012 0.000 0.735 192 A CB -0.367 18.622 19.000 -0.018 0.000 0.802 192 A HN 0.778 nan 8.150 nan 0.000 0.467 193 S N -2.747 112.963 115.700 0.017 0.000 2.780 193 S HA 0.383 4.853 4.470 0.000 0.000 0.248 193 S C 0.206 174.833 174.600 0.046 0.000 1.036 193 S CA 0.449 58.666 58.200 0.029 0.000 1.061 193 S CB 0.041 63.254 63.200 0.021 0.000 1.037 193 S HN 0.380 nan 8.310 nan 0.000 0.584 194 T N 1.787 116.376 114.554 0.059 0.000 2.769 194 T HA 0.454 4.804 4.350 0.000 0.000 0.306 194 T C -2.369 172.413 174.700 0.138 0.000 1.400 194 T CA -0.512 61.647 62.100 0.098 0.000 1.007 194 T CB 1.568 70.484 68.868 0.081 0.000 1.392 194 T HN 0.354 nan 8.240 nan 0.000 0.500 195 D N 0.574 121.099 120.400 0.208 0.000 2.440 195 D HA 0.565 5.205 4.640 0.000 0.000 0.258 195 D C -0.752 175.761 176.300 0.355 0.000 1.092 195 D CA -0.274 53.879 54.000 0.255 0.000 1.016 195 D CB 0.912 41.846 40.800 0.225 0.000 1.141 195 D HN 0.635 nan 8.370 nan 0.000 0.552 196 Y N -2.707 117.644 120.300 0.085 0.000 2.625 196 Y HA 0.573 5.123 4.550 0.000 0.000 0.338 196 Y C -1.712 174.214 175.900 0.044 0.000 1.123 196 Y CA -1.577 56.576 58.100 0.088 0.000 1.046 196 Y CB 0.648 39.157 38.460 0.081 0.000 1.299 196 Y HN 0.048 nan 8.280 nan 0.000 0.464 197 D N 1.925 122.352 120.400 0.046 0.000 2.177 197 D HA 0.389 5.029 4.640 0.000 0.000 0.247 197 D C -0.366 175.832 176.300 -0.170 0.000 1.063 197 D CA -0.070 53.892 54.000 -0.063 0.000 0.867 197 D CB 1.780 42.606 40.800 0.044 0.000 1.168 197 D HN 0.623 nan 8.370 nan 0.000 0.445 198 I N 2.288 122.744 120.570 -0.189 0.000 2.421 198 I HA 0.046 4.216 4.170 0.000 0.000 0.291 198 I C 1.074 177.157 176.117 -0.057 0.000 1.089 198 I CA -0.167 61.044 61.300 -0.147 0.000 1.354 198 I CB 0.319 38.246 38.000 -0.122 0.000 1.413 198 I HN 0.257 nan 8.210 nan 0.000 0.513 199 M N 5.739 125.322 119.600 -0.028 0.000 3.533 199 M HA 0.556 5.036 4.480 0.000 0.000 0.217 199 M C -0.043 176.288 176.300 0.052 0.000 1.269 199 M CA -0.228 55.087 55.300 0.025 0.000 1.435 199 M CB 0.098 32.717 32.600 0.031 0.000 1.105 199 M HN 0.449 nan 8.290 nan 0.000 0.555 200 A N 0.437 123.301 122.820 0.075 0.000 2.289 200 A HA 0.585 4.905 4.320 0.000 0.000 0.298 200 A C 0.911 178.600 177.584 0.176 0.000 1.208 200 A CA -0.707 51.387 52.037 0.095 0.000 0.845 200 A CB 0.643 19.690 19.000 0.078 0.000 1.125 200 A HN 0.621 nan 8.150 nan 0.000 0.517 201 S N 1.990 117.763 115.700 0.122 0.000 2.423 201 S HA -0.034 4.436 4.470 0.000 0.000 0.231 201 S C 0.704 175.394 174.600 0.151 0.000 1.014 201 S CA 0.957 59.249 58.200 0.154 0.000 0.965 201 S CB -0.200 63.048 63.200 0.079 0.000 0.785 201 S HN 0.800 nan 8.310 nan 0.000 0.495 202 N N -0.392 118.268 118.700 -0.068 0.000 2.277 202 N HA 0.248 4.989 4.740 0.000 0.000 0.286 202 N C -2.563 172.614 175.510 -0.554 0.000 1.140 202 N CA -1.476 51.349 53.050 -0.374 0.000 0.799 202 N CB 1.970 40.342 38.487 -0.191 0.000 1.596 202 N HN -0.159 nan 8.380 nan 0.000 0.473 203 P HA -0.136 nan 4.420 nan 0.000 0.217 203 P C 0.521 177.666 177.300 -0.259 0.000 1.148 203 P CA 1.543 64.315 63.100 -0.547 0.000 0.828 203 P CB 0.544 31.958 31.700 -0.477 0.000 0.783 204 E N -0.008 120.060 120.200 -0.221 0.000 2.204 204 E HA -0.151 4.199 4.350 0.000 0.000 0.195 204 E C 1.688 178.231 176.600 -0.094 0.000 0.990 204 E CA 1.017 57.340 56.400 -0.129 0.000 0.821 204 E CB -0.838 28.798 29.700 -0.107 0.000 0.750 204 E HN 0.334 nan 8.360 nan 0.000 0.477 205 D N 0.217 120.559 120.400 -0.097 0.000 2.218 205 D HA -0.123 4.517 4.640 0.000 0.000 0.204 205 D C 1.327 177.598 176.300 -0.048 0.000 0.976 205 D CA 0.838 54.807 54.000 -0.052 0.000 0.853 205 D CB 0.045 40.825 40.800 -0.033 0.000 0.939 205 D HN 0.270 nan 8.370 nan 0.000 0.481 206 L N -0.358 120.823 121.223 -0.070 0.000 2.611 206 L HA 0.221 4.561 4.340 0.000 0.000 0.229 206 L C 1.289 178.126 176.870 -0.057 0.000 1.137 206 L CA 0.050 54.852 54.840 -0.062 0.000 0.901 206 L CB -0.040 41.983 42.059 -0.059 0.000 1.098 206 L HN 0.006 nan 8.230 nan 0.000 0.456 207 G N 1.185 109.952 108.800 -0.056 0.000 2.198 207 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 207 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 207 G C 0.099 174.969 174.900 -0.051 0.000 1.025 207 G CA 0.391 45.463 45.100 -0.047 0.000 0.769 207 G HN 0.304 nan 8.290 nan 0.000 0.507 208 V N -4.647 115.227 119.914 -0.065 0.000 3.102 208 V HA 0.948 5.068 4.120 0.000 0.000 0.312 208 V C 1.037 177.082 176.094 -0.082 0.000 1.135 208 V CA -0.144 62.120 62.300 -0.061 0.000 1.022 208 V CB 1.198 32.991 31.823 -0.049 0.000 1.056 208 V HN 1.194 nan 8.190 nan 0.000 0.436 209 A N 0.385 123.165 122.820 -0.067 0.000 1.970 209 A HA 0.268 4.588 4.320 0.000 0.000 0.216 209 A C 0.710 178.243 177.584 -0.085 0.000 1.170 209 A CA 1.797 53.790 52.037 -0.073 0.000 0.645 209 A CB -0.441 18.528 19.000 -0.051 0.000 0.816 209 A HN 1.030 nan 8.150 nan 0.000 0.447 210 D N -2.929 117.435 120.400 -0.060 0.000 2.599 210 D HA 0.562 5.202 4.640 0.000 0.000 0.252 210 D C -1.816 174.493 176.300 0.016 0.000 1.232 210 D CA -0.329 53.654 54.000 -0.028 0.000 0.819 210 D CB 1.628 42.428 40.800 -0.001 0.000 1.401 210 D HN 0.039 nan 8.370 nan 0.000 0.429 211 L N 1.291 122.579 121.223 0.109 0.000 2.476 211 L HA 0.527 4.867 4.340 0.000 0.000 0.269 211 L C -1.270 175.687 176.870 0.145 0.000 0.965 211 L CA -0.322 54.598 54.840 0.134 0.000 0.845 211 L CB 1.567 43.762 42.059 0.227 0.000 1.259 211 L HN 0.310 nan 8.230 nan 0.000 0.403 212 K N 4.823 125.268 120.400 0.075 0.000 2.156 212 K HA 0.587 4.907 4.320 0.000 0.000 0.254 212 K C -0.960 175.660 176.600 0.034 0.000 0.950 212 K CA -0.838 55.488 56.287 0.066 0.000 0.849 212 K CB 1.745 34.270 32.500 0.042 0.000 1.100 212 K HN 0.518 nan 8.250 nan 0.000 0.434 213 L N 1.923 123.172 121.223 0.042 0.000 2.584 213 L HA -0.034 4.306 4.340 0.000 0.000 0.272 213 L C 1.299 178.169 176.870 0.001 0.000 1.195 213 L CA 1.008 55.855 54.840 0.013 0.000 0.920 213 L CB -0.203 41.874 42.059 0.031 0.000 1.173 213 L HN 1.133 nan 8.230 nan 0.000 0.489 214 G N 1.584 110.377 108.800 -0.012 0.000 2.213 214 G HA2 -0.216 3.744 3.960 0.000 0.000 0.226 214 G HA3 -0.216 3.744 3.960 0.000 0.000 0.226 214 G C 0.067 174.960 174.900 -0.012 0.000 0.992 214 G CA -0.365 44.725 45.100 -0.016 0.000 0.632 214 G HN 0.588 nan 8.290 nan 0.000 0.511 215 D N 0.578 120.971 120.400 -0.011 0.000 2.414 215 D HA 0.448 5.088 4.640 0.000 0.000 0.242 215 D C 0.834 177.131 176.300 -0.006 0.000 1.129 215 D CA 0.230 54.226 54.000 -0.007 0.000 0.885 215 D CB 0.819 41.616 40.800 -0.005 0.000 1.198 215 D HN 0.339 nan 8.370 nan 0.000 0.437 216 I N 1.980 122.551 120.570 0.002 0.000 2.342 216 I HA 0.206 4.376 4.170 0.000 0.000 0.291 216 I C 0.239 176.349 176.117 -0.013 0.000 1.010 216 I CA -0.551 60.749 61.300 -0.000 0.000 1.308 216 I CB 1.056 39.062 38.000 0.010 0.000 1.400 216 I HN 0.070 nan 8.210 nan 0.000 0.488 217 V N 2.930 122.830 119.914 -0.023 0.000 3.001 217 V HA 0.968 5.088 4.120 0.000 0.000 0.314 217 V C -0.243 175.829 176.094 -0.036 0.000 1.099 217 V CA -0.882 61.397 62.300 -0.036 0.000 0.989 217 V CB 1.694 33.484 31.823 -0.054 0.000 1.040 217 V HN 0.749 nan 8.190 nan 0.000 0.434 218 A N 2.947 125.741 122.820 -0.044 0.000 2.324 218 A HA 0.899 5.219 4.320 0.000 0.000 0.330 218 A C -0.529 177.014 177.584 -0.068 0.000 1.165 218 A CA -0.745 51.265 52.037 -0.044 0.000 0.813 218 A CB 0.711 19.687 19.000 -0.039 0.000 1.197 218 A HN 0.896 nan 8.150 nan 0.000 0.484 219 I N 2.146 122.678 120.570 -0.064 0.000 2.382 219 I HA 0.208 4.378 4.170 0.000 0.000 0.286 219 I C -0.168 175.905 176.117 -0.074 0.000 1.002 219 I CA -0.228 61.007 61.300 -0.108 0.000 1.135 219 I CB 1.691 39.627 38.000 -0.107 0.000 1.288 219 I HN 0.726 nan 8.210 nan 0.000 0.448 220 Q N 5.103 124.845 119.800 -0.096 0.000 2.261 220 Q HA 0.185 4.525 4.340 0.000 0.000 0.252 220 Q C -0.408 175.584 176.000 -0.014 0.000 0.915 220 Q CA -0.391 55.384 55.803 -0.046 0.000 0.915 220 Q CB 0.882 29.597 28.738 -0.038 0.000 1.204 220 Q HN 0.518 nan 8.270 nan 0.000 0.421 221 D N 0.846 121.249 120.400 0.005 0.000 2.981 221 D HA -0.185 4.455 4.640 0.000 0.000 0.223 221 D C -0.829 175.539 176.300 0.114 0.000 1.151 221 D CA 1.141 55.123 54.000 -0.030 0.000 0.827 221 D CB -1.256 39.534 40.800 -0.016 0.000 1.101 221 D HN 0.618 nan 8.370 nan 0.000 0.426 222 H N 0.115 119.172 119.070 -0.022 0.000 2.547 222 H HA 0.346 4.902 4.556 0.000 0.000 0.342 222 H C -0.445 174.885 175.328 0.003 0.000 1.048 222 H CA -0.888 55.178 56.048 0.030 0.000 1.204 222 H CB 1.785 31.635 29.762 0.146 0.000 1.493 222 H HN -0.079 nan 8.280 nan 0.000 0.511 223 D N 1.560 121.978 120.400 0.031 0.000 2.210 223 D HA 0.091 4.731 4.640 0.000 0.000 0.249 223 D C 0.074 176.359 176.300 -0.026 0.000 1.062 223 D CA -0.273 53.724 54.000 -0.005 0.000 0.891 223 D CB 0.865 41.647 40.800 -0.030 0.000 1.186 223 D HN 0.471 nan 8.370 nan 0.000 0.432 224 N N 1.994 120.671 118.700 -0.038 0.000 2.466 224 N HA 0.058 4.798 4.740 0.000 0.000 0.272 224 N C 0.225 175.646 175.510 -0.148 0.000 1.455 224 N CA -0.047 52.958 53.050 -0.075 0.000 0.875 224 N CB 0.913 39.391 38.487 -0.014 0.000 1.372 224 N HN 0.221 nan 8.380 nan 0.000 0.492 225 S N -0.172 115.408 115.700 -0.200 0.000 2.383 225 S HA -0.005 4.465 4.470 0.000 0.000 0.227 225 S C 0.767 174.844 174.600 -0.870 0.000 1.026 225 S CA 1.288 59.201 58.200 -0.478 0.000 0.981 225 S CB 0.163 63.109 63.200 -0.423 0.000 0.818 225 S HN 0.411 nan 8.310 nan 0.000 0.472 226 Y N 0.253 120.525 120.300 -0.047 0.000 3.057 226 Y HA 0.488 5.038 4.550 0.000 0.000 0.148 226 Y C 1.677 177.541 175.900 -0.059 0.000 0.877 226 Y CA -0.445 57.628 58.100 -0.046 0.000 1.833 226 Y CB -0.859 37.577 38.460 -0.040 0.000 1.278 226 Y HN 0.190 nan 8.280 nan 0.000 0.357 227 G N 0.748 109.610 108.800 0.103 0.000 2.634 227 G HA2 0.405 4.365 3.960 0.000 0.000 0.255 227 G HA3 0.405 4.365 3.960 0.000 0.000 0.255 227 G C -0.986 173.857 174.900 -0.095 0.000 1.205 227 G CA -0.300 44.796 45.100 -0.007 0.000 0.884 227 G HN 0.045 nan 8.290 nan 0.000 0.549 228 V N 0.644 120.455 119.914 -0.171 0.000 2.465 228 V HA 0.548 4.668 4.120 0.000 0.000 0.279 228 V C 1.189 177.046 176.094 -0.396 0.000 1.045 228 V CA 0.990 63.080 62.300 -0.351 0.000 0.938 228 V CB 0.610 32.160 31.823 -0.456 0.000 0.986 228 V HN 1.751 nan 8.190 nan 0.000 0.467 229 G N 3.931 112.459 108.800 -0.454 0.000 2.212 229 G HA2 -0.241 3.719 3.960 0.000 0.000 0.255 229 G HA3 -0.241 3.719 3.960 0.000 0.000 0.255 229 G C 0.058 174.648 174.900 -0.516 0.000 1.062 229 G CA 0.244 45.050 45.100 -0.489 0.000 0.815 229 G HN 0.890 nan 8.290 nan 0.000 0.497 230 K N 0.538 120.747 120.400 -0.319 0.000 2.351 230 K HA 0.327 4.647 4.320 0.000 0.000 0.287 230 K C 0.404 176.877 176.600 -0.212 0.000 1.068 230 K CA -0.818 55.355 56.287 -0.190 0.000 0.998 230 K CB -0.385 32.062 32.500 -0.089 0.000 0.968 230 K HN 0.399 nan 8.250 nan 0.000 0.464 231 Y N 4.733 124.898 120.300 -0.224 0.000 2.632 231 Y HA 0.101 4.651 4.550 0.000 0.000 0.329 231 Y C -0.221 175.690 175.900 0.019 0.000 1.174 231 Y CA 0.527 58.616 58.100 -0.019 0.000 1.469 231 Y CB 0.417 38.916 38.460 0.064 0.000 1.242 231 Y HN 0.649 nan 8.280 nan 0.000 0.540 232 R N 5.842 125.929 120.500 -0.688 0.000 2.542 232 R HA 0.196 4.536 4.340 0.000 0.000 0.284 232 R C -1.469 174.484 176.300 -0.579 0.000 1.167 232 R CA -1.039 54.744 56.100 -0.529 0.000 1.000 232 R CB 0.956 31.137 30.300 -0.198 0.000 1.229 232 R HN 0.667 nan 8.270 nan 0.000 0.416 233 K N 2.117 122.206 120.400 -0.519 0.000 2.436 233 K HA 0.166 4.486 4.320 0.000 0.000 0.282 233 K C 0.862 177.377 176.600 -0.141 0.000 1.044 233 K CA 1.914 58.037 56.287 -0.273 0.000 1.028 233 K CB 0.368 32.833 32.500 -0.058 0.000 0.919 233 K HN 0.772 nan 8.250 nan 0.000 0.474 234 G N 2.042 110.781 108.800 -0.102 0.000 2.195 234 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 234 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 234 G C 0.243 175.106 174.900 -0.061 0.000 0.984 234 G CA 0.001 45.064 45.100 -0.062 0.000 0.633 234 G HN 0.952 nan 8.290 nan 0.000 0.525 235 A N -0.651 122.119 122.820 -0.083 0.000 2.332 235 A HA 0.824 5.144 4.320 0.000 0.000 0.258 235 A C 0.260 177.829 177.584 -0.025 0.000 1.087 235 A CA 0.461 52.468 52.037 -0.049 0.000 0.802 235 A CB 1.585 20.555 19.000 -0.050 0.000 1.042 235 A HN 1.750 nan 8.150 nan 0.000 0.489 236 V N 0.873 120.780 119.914 -0.011 0.000 2.888 236 V HA 0.692 4.812 4.120 0.000 0.000 0.309 236 V C -0.482 175.619 176.094 0.012 0.000 1.114 236 V CA -0.234 62.065 62.300 -0.003 0.000 0.940 236 V CB 2.424 34.233 31.823 -0.023 0.000 1.021 236 V HN 1.024 nan 8.190 nan 0.000 0.426 237 S N 6.501 122.219 115.700 0.029 0.000 2.536 237 S HA 0.757 5.227 4.470 0.000 0.000 0.298 237 S C -1.055 173.557 174.600 0.020 0.000 1.083 237 S CA -0.554 57.670 58.200 0.042 0.000 0.995 237 S CB 1.604 64.867 63.200 0.106 0.000 1.058 237 S HN 0.618 nan 8.310 nan 0.000 0.488 238 I N 2.131 122.713 120.570 0.020 0.000 2.441 238 I HA 0.739 4.909 4.170 0.000 0.000 0.295 238 I C 0.685 176.817 176.117 0.025 0.000 0.994 238 I CA -0.293 61.015 61.300 0.012 0.000 1.144 238 I CB 1.010 39.019 38.000 0.015 0.000 1.314 238 I HN 0.797 nan 8.210 nan 0.000 0.445 239 G N 4.326 113.133 108.800 0.011 0.000 2.708 239 G HA2 0.672 4.632 3.960 0.000 0.000 0.289 239 G HA3 0.672 4.632 3.960 0.000 0.000 0.289 239 G C -1.799 173.100 174.900 -0.002 0.000 1.416 239 G CA -0.424 44.685 45.100 0.015 0.000 0.829 239 G HN 0.292 nan 8.290 nan 0.000 0.480 240 V N -0.026 119.888 119.914 -0.000 0.000 2.628 240 V HA 0.500 4.620 4.120 0.000 0.000 0.306 240 V C 0.031 176.105 176.094 -0.033 0.000 1.045 240 V CA -0.771 61.525 62.300 -0.007 0.000 0.905 240 V CB 1.801 33.630 31.823 0.010 0.000 0.997 240 V HN 0.575 nan 8.190 nan 0.000 0.436 241 V N 5.121 125.007 119.914 -0.048 0.000 2.488 241 V HA 0.174 4.294 4.120 0.000 0.000 0.277 241 V C 0.888 176.933 176.094 -0.081 0.000 1.046 241 V CA 0.521 62.767 62.300 -0.089 0.000 0.986 241 V CB 1.339 33.114 31.823 -0.080 0.000 0.989 241 V HN 0.850 nan 8.190 nan 0.000 0.475 242 V N 1.692 121.529 119.914 -0.129 0.000 3.572 242 V HA 0.395 4.516 4.120 0.000 0.000 0.260 242 V C 0.374 176.451 176.094 -0.028 0.000 1.324 242 V CA 0.810 63.076 62.300 -0.056 0.000 1.068 242 V CB -0.319 31.504 31.823 0.001 0.000 0.837 242 V HN 1.007 nan 8.190 nan 0.000 0.450 243 H N -0.399 118.615 119.070 -0.092 0.000 2.960 243 H HA 0.817 5.373 4.556 0.000 0.000 0.338 243 H C -0.034 175.208 175.328 -0.143 0.000 1.261 243 H CA -0.227 55.749 56.048 -0.120 0.000 1.136 243 H CB 0.976 30.631 29.762 -0.178 0.000 1.875 243 H HN 0.231 nan 8.280 nan 0.000 0.550 244 S N 0.689 116.473 115.700 0.141 0.000 2.634 244 S HA 0.603 5.073 4.470 0.000 0.000 0.261 244 S C 0.625 175.199 174.600 -0.043 0.000 1.271 244 S CA -0.421 57.786 58.200 0.011 0.000 0.985 244 S CB 0.225 63.442 63.200 0.028 0.000 0.968 244 S HN 1.090 nan 8.310 nan 0.000 0.568 245 A N 0.004 122.690 122.820 -0.224 0.000 2.429 245 A HA 0.492 4.812 4.320 0.000 0.000 0.242 245 A C 0.272 177.774 177.584 -0.136 0.000 1.088 245 A CA -0.389 51.481 52.037 -0.277 0.000 0.784 245 A CB -0.812 17.938 19.000 -0.417 0.000 1.038 245 A HN 0.974 nan 8.150 nan 0.000 0.501 246 C N -0.422 118.805 119.300 -0.121 0.000 2.889 246 C HA 0.557 5.017 4.460 0.000 0.000 0.307 246 C C 1.675 176.664 174.990 -0.003 0.000 1.251 246 C CA 0.043 58.980 59.018 -0.135 0.000 1.593 246 C CB 1.378 28.936 27.740 -0.303 0.000 2.104 246 C HN 0.994 nan 8.230 nan 0.000 0.476 247 V N -0.498 119.431 119.914 0.024 0.000 3.307 247 V HA 0.141 4.261 4.120 0.000 0.000 0.253 247 V C 0.771 176.909 176.094 0.074 0.000 1.149 247 V CA 0.808 63.143 62.300 0.057 0.000 1.112 247 V CB -0.444 31.415 31.823 0.060 0.000 0.777 247 V HN 0.717 nan 8.190 nan 0.000 0.464 248 S N 1.700 117.450 115.700 0.082 0.000 2.584 248 S HA 0.727 5.197 4.470 0.000 0.000 0.273 248 S C 0.558 175.277 174.600 0.197 0.000 1.311 248 S CA 0.076 58.350 58.200 0.122 0.000 1.034 248 S CB 1.209 64.464 63.200 0.091 0.000 0.939 248 S HN 0.983 nan 8.310 nan 0.000 0.513 249 A N 1.475 124.393 122.820 0.163 0.000 2.580 249 A HA 0.430 4.750 4.320 0.000 0.000 0.244 249 A C 1.553 179.250 177.584 0.189 0.000 1.045 249 A CA 0.458 52.582 52.037 0.145 0.000 0.761 249 A CB -1.241 17.821 19.000 0.104 0.000 0.962 249 A HN 1.880 nan 8.150 nan 0.000 0.512 250 G N 1.743 110.611 108.800 0.113 0.000 2.176 250 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 250 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 250 G C 0.236 175.088 174.900 -0.079 0.000 0.979 250 G CA 0.554 45.664 45.100 0.018 0.000 0.641 250 G HN 1.081 nan 8.290 nan 0.000 0.530 251 H N 0.007 119.129 119.070 0.087 0.000 2.676 251 H HA 0.690 5.246 4.556 0.000 0.000 0.352 251 H C 0.624 175.958 175.328 0.009 0.000 1.193 251 H CA 0.250 56.345 56.048 0.078 0.000 1.243 251 H CB 1.895 31.720 29.762 0.104 0.000 1.751 251 H HN 0.936 nan 8.280 nan 0.000 0.567 252 G N 0.335 109.190 108.800 0.092 0.000 2.317 252 G HA2 0.106 4.066 3.960 0.000 0.000 0.293 252 G HA3 0.106 4.066 3.960 0.000 0.000 0.293 252 G C -3.196 171.649 174.900 -0.092 0.000 1.287 252 G CA -1.059 44.031 45.100 -0.017 0.000 0.850 252 G HN 0.234 nan 8.290 nan 0.000 0.515 253 P HA 0.323 nan 4.420 nan 0.000 0.264 253 P C 0.661 177.639 177.300 -0.537 0.000 1.193 253 P CA 0.675 63.530 63.100 -0.408 0.000 0.763 253 P CB 0.743 32.246 31.700 -0.328 0.000 0.810 254 G N 2.157 110.272 108.800 -1.143 0.000 2.539 254 G HA2 0.465 4.425 3.960 0.000 0.000 0.258 254 G HA3 0.465 4.425 3.960 0.000 0.000 0.258 254 G C -1.004 173.692 174.900 -0.340 0.000 1.202 254 G CA -0.290 44.419 45.100 -0.651 0.000 0.851 254 G HN 0.373 nan 8.290 nan 0.000 0.556 255 V N 1.079 120.895 119.914 -0.164 0.000 2.577 255 V HA 0.314 4.434 4.120 0.000 0.000 0.303 255 V C -0.247 175.869 176.094 0.037 0.000 1.042 255 V CA -0.673 61.568 62.300 -0.098 0.000 0.872 255 V CB 1.876 33.596 31.823 -0.173 0.000 0.998 255 V HN 0.547 nan 8.190 nan 0.000 0.423 256 V N 5.643 125.584 119.914 0.044 0.000 2.407 256 V HA 0.351 4.471 4.120 0.000 0.000 0.278 256 V C 0.170 176.312 176.094 0.080 0.000 1.037 256 V CA -0.518 61.835 62.300 0.088 0.000 0.900 256 V CB 1.841 33.707 31.823 0.071 0.000 0.983 256 V HN 0.629 nan 8.190 nan 0.000 0.459 257 V N 6.875 126.855 119.914 0.109 0.000 2.555 257 V HA 0.173 4.293 4.120 0.000 0.000 0.286 257 V C 1.056 177.173 176.094 0.037 0.000 1.044 257 V CA 0.364 62.715 62.300 0.087 0.000 1.026 257 V CB 1.102 32.989 31.823 0.106 0.000 0.981 257 V HN 0.882 nan 8.190 nan 0.000 0.480 258 I N 1.434 122.023 120.570 0.031 0.000 4.187 258 I HA 0.464 4.634 4.170 0.000 0.000 0.326 258 I C 0.477 176.594 176.117 -0.001 0.000 1.302 258 I CA 0.447 61.756 61.300 0.014 0.000 1.196 258 I CB 0.471 38.501 38.000 0.050 0.000 1.095 258 I HN 0.534 nan 8.210 nan 0.000 0.411 259 M N 1.120 120.728 119.600 0.013 0.000 2.371 259 M HA 0.507 4.987 4.480 0.000 0.000 0.287 259 M C -1.421 174.875 176.300 -0.007 0.000 1.149 259 M CA -0.172 55.130 55.300 0.004 0.000 0.929 259 M CB 2.616 35.245 32.600 0.048 0.000 1.683 259 M HN 0.040 nan 8.290 nan 0.000 0.470 260 T N 2.460 116.996 114.554 -0.030 0.000 2.923 260 T HA 0.934 5.284 4.350 0.000 0.000 0.311 260 T C -0.742 173.936 174.700 -0.036 0.000 1.183 260 T CA 0.345 62.429 62.100 -0.028 0.000 1.020 260 T CB 1.857 70.702 68.868 -0.038 0.000 1.165 260 T HN 1.055 nan 8.240 nan 0.000 0.482 261 G N 2.533 111.318 108.800 -0.025 0.000 2.356 261 G HA2 0.386 4.346 3.960 0.000 0.000 0.281 261 G HA3 0.386 4.346 3.960 0.000 0.000 0.281 261 G C -1.819 173.069 174.900 -0.021 0.000 1.246 261 G CA -0.558 44.528 45.100 -0.023 0.000 0.889 261 G HN 0.802 nan 8.290 nan 0.000 0.486 262 D N -0.495 119.893 120.400 -0.019 0.000 2.229 262 D HA 0.421 5.061 4.640 0.000 0.000 0.249 262 D C 1.685 177.968 176.300 -0.028 0.000 1.027 262 D CA 0.094 54.081 54.000 -0.022 0.000 0.923 262 D CB 1.490 42.281 40.800 -0.014 0.000 1.174 262 D HN 0.550 nan 8.370 nan 0.000 0.443 263 E N 0.763 120.943 120.200 -0.032 0.000 2.265 263 E HA -0.201 4.149 4.350 0.000 0.000 0.196 263 E C 1.382 177.957 176.600 -0.041 0.000 0.996 263 E CA 1.073 57.450 56.400 -0.039 0.000 0.832 263 E CB -0.184 29.496 29.700 -0.034 0.000 0.756 263 E HN 0.359 nan 8.360 nan 0.000 0.491 264 S N 0.816 116.499 115.700 -0.028 0.000 2.419 264 S HA -0.082 4.388 4.470 0.000 0.000 0.233 264 S C 1.753 176.339 174.600 -0.024 0.000 1.016 264 S CA 0.684 58.871 58.200 -0.022 0.000 0.974 264 S CB 0.002 63.197 63.200 -0.008 0.000 0.786 264 S HN 0.171 nan 8.310 nan 0.000 0.492 265 K N 0.412 120.797 120.400 -0.025 0.000 2.350 265 K HA 0.409 4.729 4.320 0.000 0.000 0.196 265 K C 0.333 176.889 176.600 -0.073 0.000 1.084 265 K CA 0.225 56.500 56.287 -0.021 0.000 0.967 265 K CB 0.289 32.799 32.500 0.016 0.000 0.950 265 K HN 0.429 nan 8.250 nan 0.000 0.512 266 I N 2.634 123.156 120.570 -0.081 0.000 2.355 266 I HA 0.158 4.328 4.170 0.000 0.000 0.288 266 I C -0.939 175.099 176.117 -0.131 0.000 0.999 266 I CA -0.911 60.326 61.300 -0.105 0.000 1.163 266 I CB 1.202 39.162 38.000 -0.067 0.000 1.316 266 I HN -0.232 nan 8.210 nan 0.000 0.454 267 L N 9.356 130.454 121.223 -0.207 0.000 2.337 267 L HA 0.466 4.806 4.340 0.000 0.000 0.269 267 L C -2.347 174.434 176.870 -0.148 0.000 1.018 267 L CA -1.850 52.855 54.840 -0.226 0.000 0.876 267 L CB 0.561 42.353 42.059 -0.445 0.000 1.236 267 L HN 0.275 nan 8.230 nan 0.000 0.436 268 P HA 0.266 nan 4.420 nan 0.000 0.276 268 P C -0.811 176.475 177.300 -0.023 0.000 1.230 268 P CA -0.299 62.774 63.100 -0.045 0.000 0.776 268 P CB 0.807 32.484 31.700 -0.039 0.000 0.888 269 E N 0.931 121.130 120.200 -0.001 0.000 2.218 269 E HA 0.191 4.541 4.350 0.000 0.000 0.263 269 E C -0.696 175.907 176.600 0.004 0.000 0.879 269 E CA -0.720 55.689 56.400 0.015 0.000 0.762 269 E CB 1.544 31.274 29.700 0.050 0.000 1.166 269 E HN 0.412 nan 8.360 nan 0.000 0.415 270 E N 2.750 122.950 120.200 -0.001 0.000 2.366 270 E HA 0.186 4.536 4.350 0.000 0.000 0.266 270 E C -0.598 176.000 176.600 -0.003 0.000 1.015 270 E CA -0.362 56.035 56.400 -0.006 0.000 0.906 270 E CB 0.614 30.309 29.700 -0.009 0.000 0.979 270 E HN 0.307 nan 8.360 nan 0.000 0.443 271 V N 1.151 121.062 119.914 -0.005 0.000 3.141 271 V HA 0.368 4.488 4.120 0.000 0.000 0.312 271 V C 0.729 176.819 176.094 -0.007 0.000 1.157 271 V CA -0.222 62.076 62.300 -0.004 0.000 1.041 271 V CB 1.719 33.542 31.823 0.000 0.000 1.071 271 V HN 0.882 nan 8.190 nan 0.000 0.441 272 E N 0.892 121.088 120.200 -0.008 0.000 2.230 272 E HA 0.071 4.421 4.350 0.000 0.000 0.192 272 E C 0.909 177.501 176.600 -0.013 0.000 0.987 272 E CA 0.163 56.556 56.400 -0.012 0.000 0.841 272 E CB 0.473 30.166 29.700 -0.013 0.000 0.783 272 E HN 0.682 nan 8.360 nan 0.000 0.481 273 R N 0.241 120.734 120.500 -0.011 0.000 2.574 273 R HA 0.592 4.932 4.340 0.000 0.000 0.288 273 R C -1.926 174.372 176.300 -0.003 0.000 1.004 273 R CA -0.183 55.907 56.100 -0.016 0.000 0.895 273 R CB 2.268 32.550 30.300 -0.029 0.000 1.191 273 R HN 0.096 nan 8.270 nan 0.000 0.444 274 A N 4.480 127.299 122.820 -0.003 0.000 2.686 274 A HA 0.309 4.629 4.320 0.000 0.000 0.299 274 A C -1.713 175.881 177.584 0.017 0.000 1.151 274 A CA -0.723 51.331 52.037 0.029 0.000 0.851 274 A CB 0.744 19.759 19.000 0.025 0.000 1.448 274 A HN 0.659 nan 8.150 nan 0.000 0.404 275 N N 2.530 121.225 118.700 -0.008 0.000 2.425 275 N HA 0.233 4.973 4.740 0.000 0.000 0.289 275 N C 0.779 176.234 175.510 -0.091 0.000 1.074 275 N CA -0.392 52.630 53.050 -0.047 0.000 0.905 275 N CB 1.669 40.105 38.487 -0.084 0.000 1.586 275 N HN 0.683 nan 8.380 nan 0.000 0.490 276 I N 1.159 121.727 120.570 -0.004 0.000 2.850 276 I HA -0.146 4.024 4.170 0.000 0.000 0.266 276 I C 1.673 177.715 176.117 -0.125 0.000 1.257 276 I CA 1.228 62.558 61.300 0.050 0.000 1.465 276 I CB -0.204 37.826 38.000 0.050 0.000 1.091 276 I HN 0.392 nan 8.210 nan 0.000 0.467 277 S N 0.771 116.353 115.700 -0.196 0.000 2.447 277 S HA -0.157 4.313 4.470 0.000 0.000 0.233 277 S C 1.451 175.856 174.600 -0.325 0.000 1.006 277 S CA 1.024 59.078 58.200 -0.244 0.000 0.957 277 S CB -0.544 62.536 63.200 -0.201 0.000 0.773 277 S HN 0.482 nan 8.310 nan 0.000 0.507 278 D N 1.075 121.168 120.400 -0.512 0.000 2.265 278 D HA -0.078 4.562 4.640 0.000 0.000 0.208 278 D C 0.559 176.476 176.300 -0.637 0.000 0.977 278 D CA 1.118 54.720 54.000 -0.664 0.000 0.871 278 D CB -0.284 39.963 40.800 -0.921 0.000 0.925 278 D HN 0.690 nan 8.370 nan 0.000 0.485 279 Y N -0.413 119.809 120.300 -0.130 0.000 2.555 279 Y HA 0.373 4.923 4.550 0.000 0.000 0.259 279 Y C 0.834 176.581 175.900 -0.255 0.000 1.179 279 Y CA -0.277 57.730 58.100 -0.154 0.000 1.230 279 Y CB 0.180 38.554 38.460 -0.144 0.000 1.146 279 Y HN -0.198 nan 8.280 nan 0.000 0.526 280 L N 0.000 121.099 121.223 -0.206 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.608 54.840 -0.387 0.000 0.813 280 L CB 0.000 41.772 42.059 -0.478 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502