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 1onr_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.000 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 3 D N 0.129 120.530 120.400 0.001 0.000 2.332 3 D HA 0.419 5.062 4.640 0.005 0.000 0.252 3 D C 0.630 176.929 176.300 -0.001 0.000 1.050 3 D CA -0.694 53.308 54.000 0.004 0.000 0.970 3 D CB 1.980 42.787 40.800 0.011 0.000 1.141 3 D HN 0.400 nan 8.370 nan 0.000 0.485 4 K N 0.194 120.592 120.400 -0.003 0.000 2.044 4 K HA -0.096 4.228 4.320 0.005 0.000 0.210 4 K C 1.921 178.512 176.600 -0.016 0.000 1.049 4 K CA 0.863 57.145 56.287 -0.008 0.000 0.927 4 K CB -0.524 31.964 32.500 -0.019 0.000 0.713 4 K HN 0.435 nan 8.250 nan 0.000 0.443 5 L N 0.409 121.620 121.223 -0.020 0.000 1.989 5 L HA -0.284 4.059 4.340 0.005 0.000 0.211 5 L C 1.861 178.720 176.870 -0.019 0.000 1.071 5 L CA 1.935 56.759 54.840 -0.026 0.000 0.749 5 L CB -0.588 41.467 42.059 -0.007 0.000 0.890 5 L HN 0.337 nan 8.230 nan 0.000 0.431 6 T N -1.441 113.106 114.554 -0.011 0.000 2.684 6 T HA -0.215 4.138 4.350 0.005 0.000 0.267 6 T C 2.047 176.715 174.700 -0.054 0.000 1.036 6 T CA 1.704 63.789 62.100 -0.024 0.000 1.148 6 T CB -0.219 68.640 68.868 -0.016 0.000 0.863 6 T HN 0.337 nan 8.240 nan 0.000 0.436 7 S N 0.683 116.355 115.700 -0.045 0.000 2.368 7 S HA -0.077 4.397 4.470 0.005 0.000 0.225 7 S C 1.983 176.524 174.600 -0.098 0.000 1.030 7 S CA 0.821 58.980 58.200 -0.068 0.000 0.999 7 S CB -0.485 62.714 63.200 -0.002 0.000 0.844 7 S HN 0.316 nan 8.310 nan 0.000 0.459 8 L N 2.343 123.551 121.223 -0.024 0.000 2.042 8 L HA -0.019 4.324 4.340 0.005 0.000 0.210 8 L C 2.316 179.167 176.870 -0.032 0.000 1.076 8 L CA 1.785 56.637 54.840 0.021 0.000 0.749 8 L CB -0.646 41.409 42.059 -0.005 0.000 0.893 8 L HN 0.256 nan 8.230 nan 0.000 0.432 9 R N -0.869 119.590 120.500 -0.069 0.000 2.200 9 R HA -0.185 4.159 4.340 0.005 0.000 0.234 9 R C 2.102 178.325 176.300 -0.129 0.000 1.127 9 R CA 1.352 57.411 56.100 -0.069 0.000 0.989 9 R CB -0.415 29.855 30.300 -0.051 0.000 0.869 9 R HN 0.623 nan 8.270 nan 0.000 0.459 10 Q N -0.531 119.097 119.800 -0.287 0.000 2.124 10 Q HA -0.168 4.175 4.340 0.005 0.000 0.202 10 Q C 0.973 176.748 176.000 -0.376 0.000 0.977 10 Q CA 1.611 57.149 55.803 -0.442 0.000 0.850 10 Q CB 0.051 28.284 28.738 -0.842 0.000 0.901 10 Q HN 0.513 nan 8.270 nan 0.000 0.429 11 Y N -1.271 119.027 120.300 -0.004 0.000 2.535 11 Y HA 0.259 4.812 4.550 0.005 0.000 0.266 11 Y C 0.593 176.495 175.900 0.002 0.000 1.088 11 Y CA 0.028 58.128 58.100 -0.001 0.000 1.285 11 Y CB 0.744 39.196 38.460 -0.015 0.000 1.166 11 Y HN -0.213 nan 8.280 nan 0.000 0.525 12 T N 0.284 114.917 114.554 0.132 0.000 2.886 12 T HA 0.324 4.677 4.350 0.005 0.000 0.292 12 T C -0.340 174.385 174.700 0.043 0.000 1.012 12 T CA -0.748 61.401 62.100 0.081 0.000 0.982 12 T CB 1.825 70.728 68.868 0.059 0.000 1.018 12 T HN -0.178 nan 8.240 nan 0.000 0.451 13 T N 2.782 117.365 114.554 0.048 0.000 2.779 13 T HA 0.304 4.657 4.350 0.005 0.000 0.296 13 T C 0.405 175.123 174.700 0.029 0.000 0.938 13 T CA -0.316 61.807 62.100 0.039 0.000 1.119 13 T CB 0.277 69.177 68.868 0.054 0.000 0.891 13 T HN 0.321 nan 8.240 nan 0.000 0.526 14 V N 5.156 125.080 119.914 0.016 0.000 2.498 14 V HA 0.336 4.459 4.120 0.005 0.000 0.279 14 V C 0.238 176.344 176.094 0.019 0.000 1.048 14 V CA -0.406 61.897 62.300 0.004 0.000 0.967 14 V CB 1.286 33.104 31.823 -0.009 0.000 0.988 14 V HN 0.642 nan 8.190 nan 0.000 0.473 15 V N 3.734 123.659 119.914 0.018 0.000 2.735 15 V HA 0.754 4.878 4.120 0.005 0.000 0.310 15 V C 0.219 176.327 176.094 0.023 0.000 1.061 15 V CA -0.748 61.570 62.300 0.031 0.000 0.913 15 V CB 1.993 33.842 31.823 0.044 0.000 1.005 15 V HN 0.966 nan 8.190 nan 0.000 0.428 16 A N 2.055 124.896 122.820 0.036 0.000 2.274 16 A HA 0.604 4.928 4.320 0.005 0.000 0.309 16 A C -0.377 177.232 177.584 0.041 0.000 1.226 16 A CA -0.262 51.798 52.037 0.038 0.000 0.853 16 A CB 0.436 19.482 19.000 0.076 0.000 1.146 16 A HN 0.798 nan 8.150 nan 0.000 0.518 17 D N 1.800 122.221 120.400 0.035 0.000 2.499 17 D HA 0.502 5.145 4.640 0.005 0.000 0.225 17 D C -0.239 176.087 176.300 0.045 0.000 1.124 17 D CA 0.675 54.698 54.000 0.038 0.000 0.938 17 D CB 0.274 41.093 40.800 0.032 0.000 1.014 17 D HN 0.561 nan 8.370 nan 0.000 0.517 18 T N 0.094 114.680 114.554 0.053 0.000 2.843 18 T HA 0.468 4.821 4.350 0.005 0.000 0.337 18 T C 0.414 175.160 174.700 0.076 0.000 1.754 18 T CA -0.285 61.852 62.100 0.062 0.000 1.052 18 T CB 0.584 69.493 68.868 0.068 0.000 1.588 18 T HN 0.066 nan 8.240 nan 0.000 0.493 19 G N 1.037 109.893 108.800 0.093 0.000 3.233 19 G HA2 0.245 4.208 3.960 0.005 0.000 0.234 19 G HA3 0.245 4.208 3.960 0.005 0.000 0.234 19 G C -0.044 174.990 174.900 0.223 0.000 1.137 19 G CA -0.055 45.128 45.100 0.139 0.000 0.763 19 G HN 0.661 nan 8.290 nan 0.000 0.549 20 D N 1.242 121.727 120.400 0.141 0.000 2.313 20 D HA 0.134 4.777 4.640 0.005 0.000 0.239 20 D C 2.043 178.424 176.300 0.134 0.000 1.142 20 D CA -0.786 53.276 54.000 0.104 0.000 0.847 20 D CB 0.790 41.596 40.800 0.009 0.000 1.082 20 D HN 0.220 nan 8.370 nan 0.000 0.480 21 I N 1.630 122.321 120.570 0.202 0.000 2.567 21 I HA -0.115 4.058 4.170 0.005 0.000 0.257 21 I C 1.766 177.927 176.117 0.075 0.000 1.184 21 I CA 0.752 62.137 61.300 0.141 0.000 1.451 21 I CB -0.277 37.822 38.000 0.165 0.000 1.089 21 I HN 0.279 nan 8.210 nan 0.000 0.441 22 A N 1.901 124.749 122.820 0.048 0.000 1.908 22 A HA -0.079 4.244 4.320 0.005 0.000 0.218 22 A C 2.618 180.201 177.584 -0.002 0.000 1.181 22 A CA 2.080 54.122 52.037 0.008 0.000 0.627 22 A CB -0.971 18.023 19.000 -0.011 0.000 0.818 22 A HN 0.593 nan 8.150 nan 0.000 0.445 23 A N -0.892 121.962 122.820 0.056 0.000 1.933 23 A HA -0.121 4.202 4.320 0.005 0.000 0.218 23 A C 2.134 179.791 177.584 0.122 0.000 1.175 23 A CA 1.974 54.094 52.037 0.138 0.000 0.628 23 A CB -0.471 18.659 19.000 0.217 0.000 0.814 23 A HN 0.450 nan 8.150 nan 0.000 0.444 24 M N -0.054 119.596 119.600 0.084 0.000 2.117 24 M HA -0.110 4.373 4.480 0.005 0.000 0.262 24 M C 1.859 178.169 176.300 0.017 0.000 1.065 24 M CA 1.603 56.944 55.300 0.068 0.000 1.114 24 M CB -1.327 31.306 32.600 0.056 0.000 1.361 24 M HN 0.398 nan 8.290 nan 0.000 0.408 25 K N 0.258 120.647 120.400 -0.017 0.000 2.057 25 K HA -0.041 4.282 4.320 0.005 0.000 0.206 25 K C 2.131 178.658 176.600 -0.122 0.000 1.050 25 K CA 0.997 57.254 56.287 -0.051 0.000 0.935 25 K CB -0.250 32.225 32.500 -0.043 0.000 0.715 25 K HN 0.271 nan 8.250 nan 0.000 0.439 26 L N -0.609 120.470 121.223 -0.240 0.000 2.072 26 L HA -0.140 4.203 4.340 0.005 0.000 0.205 26 L C 1.559 178.089 176.870 -0.566 0.000 1.079 26 L CA 1.218 55.758 54.840 -0.499 0.000 0.752 26 L CB -0.156 41.382 42.059 -0.867 0.000 0.906 26 L HN 0.187 nan 8.230 nan 0.000 0.436 27 Y N -1.287 119.014 120.300 0.001 0.000 2.467 27 Y HA 0.183 4.736 4.550 0.005 0.000 0.250 27 Y C 0.566 176.464 175.900 -0.003 0.000 1.155 27 Y CA -0.934 57.165 58.100 -0.003 0.000 1.249 27 Y CB -0.221 38.238 38.460 -0.003 0.000 1.146 27 Y HN 0.091 nan 8.280 nan 0.000 0.524 28 Q N 1.099 120.950 119.800 0.085 0.000 2.431 28 Q HA -0.184 4.159 4.340 0.005 0.000 0.344 28 Q C -2.422 173.619 176.000 0.069 0.000 1.384 28 Q CA -0.111 55.726 55.803 0.057 0.000 0.984 28 Q CB -1.260 27.497 28.738 0.032 0.000 1.204 28 Q HN 0.329 nan 8.270 nan 0.000 0.392 29 P HA -0.082 nan 4.420 nan 0.000 0.274 29 P C 0.154 177.479 177.300 0.043 0.000 1.246 29 P CA -0.060 63.078 63.100 0.063 0.000 0.795 29 P CB 0.931 32.673 31.700 0.070 0.000 1.006 30 Q N 0.216 120.038 119.800 0.036 0.000 2.062 30 Q HA -0.048 4.295 4.340 0.005 0.000 0.196 30 Q C -0.048 175.968 176.000 0.026 0.000 0.967 30 Q CA 1.216 57.037 55.803 0.030 0.000 0.832 30 Q CB 0.228 28.986 28.738 0.034 0.000 0.899 30 Q HN 0.472 nan 8.270 nan 0.000 0.442 31 D N -1.347 119.072 120.400 0.031 0.000 2.497 31 D HA 0.637 5.280 4.640 0.005 0.000 0.243 31 D C -1.378 174.938 176.300 0.028 0.000 1.039 31 D CA -0.360 53.654 54.000 0.023 0.000 1.052 31 D CB 1.803 42.622 40.800 0.032 0.000 1.344 31 D HN 0.244 nan 8.370 nan 0.000 0.553 32 A N -0.068 122.764 122.820 0.021 0.000 2.486 32 A HA 0.705 5.029 4.320 0.005 0.000 0.300 32 A C -0.664 176.934 177.584 0.023 0.000 1.048 32 A CA -0.638 51.417 52.037 0.030 0.000 0.696 32 A CB 1.583 20.603 19.000 0.034 0.000 1.278 32 A HN 0.493 nan 8.150 nan 0.000 0.405 33 T N -0.777 113.795 114.554 0.031 0.000 2.893 33 T HA 0.851 5.204 4.350 0.005 0.000 0.291 33 T C -0.078 174.639 174.700 0.028 0.000 1.028 33 T CA -0.028 62.089 62.100 0.028 0.000 0.995 33 T CB 1.553 70.442 68.868 0.036 0.000 1.051 33 T HN 1.580 nan 8.240 nan 0.000 0.470 34 T N -0.422 114.142 114.554 0.016 0.000 2.864 34 T HA 0.853 5.206 4.350 0.005 0.000 0.289 34 T C -0.986 173.690 174.700 -0.040 0.000 1.082 34 T CA -0.906 61.196 62.100 0.003 0.000 1.009 34 T CB 1.735 70.606 68.868 0.006 0.000 1.234 34 T HN 1.064 nan 8.240 nan 0.000 0.526 35 N N -1.545 117.092 118.700 -0.104 0.000 3.020 35 N HA 0.489 5.232 4.740 0.005 0.000 0.248 35 N C -2.849 172.457 175.510 -0.340 0.000 1.480 35 N CA -1.830 51.041 53.050 -0.300 0.000 0.874 35 N CB 0.630 38.887 38.487 -0.384 0.000 1.433 35 N HN 0.249 nan 8.380 nan 0.000 0.530 36 P HA -0.138 nan 4.420 nan 0.000 0.216 36 P C 0.726 177.939 177.300 -0.144 0.000 1.150 36 P CA 1.870 64.783 63.100 -0.311 0.000 0.843 36 P CB 0.133 31.625 31.700 -0.346 0.000 0.787 37 S N -0.698 114.934 115.700 -0.113 0.000 2.355 37 S HA -0.089 4.384 4.470 0.005 0.000 0.222 37 S C 1.879 176.501 174.600 0.038 0.000 1.031 37 S CA 1.076 59.312 58.200 0.061 0.000 0.993 37 S CB -1.174 62.148 63.200 0.204 0.000 0.859 37 S HN 0.124 nan 8.310 nan 0.000 0.453 38 L N 1.090 122.323 121.223 0.015 0.000 2.083 38 L HA -0.092 4.252 4.340 0.005 0.000 0.209 38 L C 2.151 179.042 176.870 0.035 0.000 1.083 38 L CA 0.751 55.610 54.840 0.032 0.000 0.752 38 L CB -0.586 41.491 42.059 0.030 0.000 0.899 38 L HN 0.293 nan 8.230 nan 0.000 0.433 39 I N -0.413 120.161 120.570 0.007 0.000 2.315 39 I HA -0.239 3.934 4.170 0.005 0.000 0.248 39 I C 2.459 178.600 176.117 0.040 0.000 1.117 39 I CA 1.242 62.556 61.300 0.023 0.000 1.404 39 I CB -0.858 37.132 38.000 -0.016 0.000 1.071 39 I HN 0.253 nan 8.210 nan 0.000 0.419 40 L N 1.518 122.757 121.223 0.027 0.000 2.017 40 L HA -0.167 4.176 4.340 0.005 0.000 0.208 40 L C 2.109 179.007 176.870 0.046 0.000 1.073 40 L CA 1.868 56.730 54.840 0.037 0.000 0.745 40 L CB -0.907 41.176 42.059 0.039 0.000 0.894 40 L HN 0.171 nan 8.230 nan 0.000 0.432 41 N N 0.440 119.167 118.700 0.045 0.000 2.084 41 N HA -0.139 4.604 4.740 0.005 0.000 0.190 41 N C 1.881 177.411 175.510 0.032 0.000 1.030 41 N CA 1.715 54.787 53.050 0.036 0.000 0.849 41 N CB -0.730 37.778 38.487 0.036 0.000 1.012 41 N HN 0.513 nan 8.380 nan 0.000 0.423 42 A N 0.913 123.772 122.820 0.065 0.000 1.940 42 A HA -0.038 4.285 4.320 0.005 0.000 0.219 42 A C 2.257 179.941 177.584 0.168 0.000 1.176 42 A CA 1.962 54.067 52.037 0.113 0.000 0.631 42 A CB -0.867 18.299 19.000 0.276 0.000 0.814 42 A HN 0.332 nan 8.150 nan 0.000 0.446 43 A N -1.112 121.794 122.820 0.142 0.000 2.125 43 A HA -0.113 4.211 4.320 0.005 0.000 0.219 43 A C 1.922 179.554 177.584 0.079 0.000 1.156 43 A CA 1.444 53.558 52.037 0.130 0.000 0.671 43 A CB -0.280 18.768 19.000 0.080 0.000 0.794 43 A HN 0.535 nan 8.150 nan 0.000 0.459 44 Q N -0.333 119.489 119.800 0.037 0.000 2.389 44 Q HA 0.180 4.523 4.340 0.005 0.000 0.204 44 Q C 0.367 176.352 176.000 -0.024 0.000 0.944 44 Q CA 0.240 56.049 55.803 0.010 0.000 0.908 44 Q CB -0.253 28.487 28.738 0.003 0.000 1.002 44 Q HN 0.692 nan 8.270 nan 0.000 0.493 45 I N 4.888 125.409 120.570 -0.081 0.000 2.581 45 I HA -0.056 4.117 4.170 0.005 0.000 0.285 45 I C -1.032 175.032 176.117 -0.089 0.000 1.129 45 I CA -1.109 60.083 61.300 -0.180 0.000 1.397 45 I CB 0.561 38.250 38.000 -0.519 0.000 1.399 45 I HN -0.049 nan 8.210 nan 0.000 0.537 46 P HA -0.271 nan 4.420 nan 0.000 0.216 46 P C 1.146 178.466 177.300 0.033 0.000 1.157 46 P CA 1.752 64.850 63.100 -0.003 0.000 0.880 46 P CB 0.008 31.701 31.700 -0.011 0.000 0.791 47 E N -1.448 118.765 120.200 0.022 0.000 2.265 47 E HA -0.201 4.152 4.350 0.005 0.000 0.196 47 E C 1.466 178.224 176.600 0.264 0.000 0.996 47 E CA 0.884 57.346 56.400 0.103 0.000 0.832 47 E CB -0.941 28.811 29.700 0.088 0.000 0.756 47 E HN 0.208 nan 8.360 nan 0.000 0.491 48 Y N 0.756 121.057 120.300 0.001 0.000 2.583 48 Y HA 0.144 4.697 4.550 0.005 0.000 0.293 48 Y C 2.135 178.034 175.900 -0.001 0.000 1.157 48 Y CA 0.060 58.160 58.100 -0.001 0.000 1.315 48 Y CB -0.347 38.113 38.460 -0.001 0.000 1.021 48 Y HN 0.054 nan 8.280 nan 0.000 0.536 49 R N 1.422 122.014 120.500 0.153 0.000 2.096 49 R HA -0.194 4.149 4.340 0.005 0.000 0.240 49 R C 1.882 178.215 176.300 0.055 0.000 1.139 49 R CA 1.845 57.995 56.100 0.084 0.000 0.952 49 R CB -0.293 30.043 30.300 0.060 0.000 0.854 49 R HN 0.211 nan 8.270 nan 0.000 0.436 50 K N -0.054 120.376 120.400 0.049 0.000 2.103 50 K HA -0.128 4.195 4.320 0.005 0.000 0.207 50 K C 2.067 178.665 176.600 -0.003 0.000 1.048 50 K CA 1.717 58.017 56.287 0.022 0.000 0.930 50 K CB -0.259 32.253 32.500 0.019 0.000 0.716 50 K HN 0.228 nan 8.250 nan 0.000 0.444 51 L N 0.662 121.869 121.223 -0.026 0.000 2.046 51 L HA -0.177 4.166 4.340 0.005 0.000 0.208 51 L C 2.356 179.197 176.870 -0.049 0.000 1.077 51 L CA 1.146 55.936 54.840 -0.083 0.000 0.747 51 L CB -0.494 41.450 42.059 -0.191 0.000 0.896 51 L HN 0.181 nan 8.230 nan 0.000 0.432 52 I N -0.188 120.377 120.570 -0.008 0.000 2.163 52 I HA -0.268 3.905 4.170 0.005 0.000 0.240 52 I C 2.182 178.309 176.117 0.018 0.000 1.081 52 I CA 1.187 62.492 61.300 0.009 0.000 1.353 52 I CB -0.455 37.565 38.000 0.032 0.000 1.054 52 I HN 0.237 nan 8.210 nan 0.000 0.407 53 D N 1.032 121.445 120.400 0.022 0.000 2.123 53 D HA -0.198 4.445 4.640 0.005 0.000 0.196 53 D C 1.774 178.096 176.300 0.036 0.000 0.992 53 D CA 1.334 55.351 54.000 0.028 0.000 0.833 53 D CB -0.428 40.387 40.800 0.025 0.000 0.954 53 D HN 0.331 nan 8.370 nan 0.000 0.455 54 D N 0.414 120.828 120.400 0.023 0.000 2.117 54 D HA -0.091 4.552 4.640 0.005 0.000 0.197 54 D C 2.032 178.375 176.300 0.071 0.000 0.987 54 D CA 1.120 55.141 54.000 0.034 0.000 0.829 54 D CB -0.121 40.673 40.800 -0.010 0.000 0.961 54 D HN 0.132 nan 8.370 nan 0.000 0.460 55 A N 0.861 123.702 122.820 0.034 0.000 1.858 55 A HA -0.151 4.173 4.320 0.005 0.000 0.216 55 A C 2.601 180.279 177.584 0.157 0.000 1.190 55 A CA 1.432 53.507 52.037 0.063 0.000 0.617 55 A CB -0.899 18.102 19.000 0.002 0.000 0.827 55 A HN 0.128 nan 8.150 nan 0.000 0.443 56 V N 0.012 119.984 119.914 0.097 0.000 2.255 56 V HA -0.293 3.830 4.120 0.005 0.000 0.247 56 V C 3.088 179.235 176.094 0.089 0.000 1.051 56 V CA 2.163 64.514 62.300 0.084 0.000 1.018 56 V CB -1.408 30.445 31.823 0.050 0.000 0.641 56 V HN 0.643 nan 8.190 nan 0.000 0.445 57 A N -0.961 121.913 122.820 0.089 0.000 1.883 57 A HA -0.313 4.010 4.320 0.005 0.000 0.217 57 A C 1.981 179.619 177.584 0.091 0.000 1.186 57 A CA 2.238 54.319 52.037 0.072 0.000 0.624 57 A CB -1.047 17.995 19.000 0.070 0.000 0.822 57 A HN 0.753 nan 8.150 nan 0.000 0.444 58 W N 0.581 121.866 121.300 -0.026 0.000 2.358 58 W HA -0.119 4.540 4.660 -0.002 0.000 0.303 58 W C 2.450 178.952 176.519 -0.027 0.000 1.208 58 W CA 2.259 59.586 57.345 -0.029 0.000 1.274 58 W CB -0.205 29.232 29.460 -0.039 0.000 1.138 58 W HN 0.382 nan 8.180 nan 0.000 0.515 59 A N 0.698 123.594 122.820 0.127 0.000 1.865 59 A HA -0.259 4.065 4.320 0.005 0.000 0.217 59 A C 1.943 179.415 177.584 -0.187 0.000 1.191 59 A CA 2.219 54.224 52.037 -0.053 0.000 0.623 59 A CB -0.910 18.150 19.000 0.100 0.000 0.826 59 A HN 0.368 nan 8.150 nan 0.000 0.444 60 K N -0.669 119.670 120.400 -0.101 0.000 2.211 60 K HA -0.136 4.187 4.320 0.005 0.000 0.204 60 K C 2.007 178.514 176.600 -0.155 0.000 1.047 60 K CA 1.270 57.496 56.287 -0.101 0.000 0.935 60 K CB -0.063 32.406 32.500 -0.052 0.000 0.728 60 K HN 0.434 nan 8.250 nan 0.000 0.452 61 Q N 0.006 119.669 119.800 -0.229 0.000 2.432 61 Q HA -0.040 4.303 4.340 0.005 0.000 0.205 61 Q C 1.635 177.430 176.000 -0.340 0.000 0.945 61 Q CA 0.840 56.491 55.803 -0.254 0.000 0.924 61 Q CB 0.478 29.063 28.738 -0.255 0.000 1.016 61 Q HN 0.329 nan 8.270 nan 0.000 0.503 62 Q N -0.196 119.325 119.800 -0.465 0.000 2.302 62 Q HA 0.080 4.423 4.340 0.005 0.000 0.202 62 Q C 0.940 176.789 176.000 -0.251 0.000 0.936 62 Q CA 0.401 55.930 55.803 -0.456 0.000 0.886 62 Q CB 0.743 29.052 28.738 -0.715 0.000 0.986 62 Q HN 0.265 nan 8.270 nan 0.000 0.487 63 S N -0.978 114.605 115.700 -0.195 0.000 2.595 63 S HA 0.374 4.847 4.470 0.005 0.000 0.270 63 S C -0.546 173.999 174.600 -0.092 0.000 1.145 63 S CA -0.818 57.310 58.200 -0.120 0.000 0.825 63 S CB 0.589 63.732 63.200 -0.095 0.000 1.107 63 S HN 0.001 nan 8.310 nan 0.000 0.461 64 N N 0.881 119.542 118.700 -0.065 0.000 2.214 64 N HA 0.185 4.928 4.740 0.005 0.000 0.214 64 N C -1.056 174.433 175.510 -0.035 0.000 1.132 64 N CA -0.000 53.021 53.050 -0.048 0.000 0.856 64 N CB 0.257 38.719 38.487 -0.041 0.000 1.020 64 N HN 0.689 nan 8.380 nan 0.000 0.509 65 D N 1.104 121.483 120.400 -0.035 0.000 2.359 65 D HA 0.130 4.773 4.640 0.005 0.000 0.230 65 D C 1.238 177.527 176.300 -0.019 0.000 1.118 65 D CA -0.323 53.663 54.000 -0.023 0.000 0.844 65 D CB 1.135 41.922 40.800 -0.021 0.000 1.059 65 D HN -0.064 nan 8.370 nan 0.000 0.493 66 R N 3.308 123.801 120.500 -0.012 0.000 2.096 66 R HA -0.244 4.099 4.340 0.005 0.000 0.240 66 R C 1.685 177.985 176.300 -0.000 0.000 1.139 66 R CA 1.800 57.897 56.100 -0.006 0.000 0.952 66 R CB -0.114 30.184 30.300 -0.002 0.000 0.854 66 R HN 0.531 nan 8.270 nan 0.000 0.436 67 A N 0.701 123.522 122.820 0.001 0.000 1.873 67 A HA -0.285 4.038 4.320 0.005 0.000 0.218 67 A C 2.108 179.697 177.584 0.008 0.000 1.193 67 A CA 1.794 53.834 52.037 0.006 0.000 0.629 67 A CB -0.768 18.235 19.000 0.005 0.000 0.826 67 A HN 0.590 nan 8.150 nan 0.000 0.447 68 Q N -0.834 118.967 119.800 0.001 0.000 2.084 68 Q HA -0.250 4.094 4.340 0.005 0.000 0.202 68 Q C 2.281 178.286 176.000 0.008 0.000 0.978 68 Q CA 1.743 57.547 55.803 0.002 0.000 0.844 68 Q CB -0.167 28.563 28.738 -0.012 0.000 0.898 68 Q HN 0.810 nan 8.270 nan 0.000 0.426 69 Q N 0.100 119.899 119.800 -0.002 0.000 2.061 69 Q HA -0.190 4.153 4.340 0.005 0.000 0.204 69 Q C 2.155 178.174 176.000 0.032 0.000 0.984 69 Q CA 1.651 57.457 55.803 0.005 0.000 0.846 69 Q CB -0.161 28.572 28.738 -0.007 0.000 0.902 69 Q HN 0.483 nan 8.270 nan 0.000 0.421 70 I N 0.027 120.612 120.570 0.025 0.000 2.208 70 I HA -0.272 3.901 4.170 0.005 0.000 0.245 70 I C 2.235 178.375 176.117 0.038 0.000 1.097 70 I CA 0.936 62.254 61.300 0.030 0.000 1.363 70 I CB -0.311 37.702 38.000 0.023 0.000 1.051 70 I HN 0.064 nan 8.210 nan 0.000 0.413 71 V N 0.650 120.586 119.914 0.037 0.000 2.307 71 V HA -0.277 3.846 4.120 0.005 0.000 0.245 71 V C 2.087 178.220 176.094 0.065 0.000 1.045 71 V CA 1.952 64.277 62.300 0.041 0.000 1.024 71 V CB -0.622 31.222 31.823 0.035 0.000 0.651 71 V HN 0.377 nan 8.190 nan 0.000 0.449 72 D N 0.353 120.812 120.400 0.098 0.000 2.117 72 D HA -0.115 4.529 4.640 0.005 0.000 0.197 72 D C 2.225 178.656 176.300 0.218 0.000 0.987 72 D CA 1.663 55.786 54.000 0.206 0.000 0.829 72 D CB -0.324 40.610 40.800 0.224 0.000 0.961 72 D HN 0.423 nan 8.370 nan 0.000 0.460 73 A N 0.175 123.086 122.820 0.151 0.000 1.877 73 A HA -0.161 4.162 4.320 0.005 0.000 0.216 73 A C 2.386 179.998 177.584 0.047 0.000 1.186 73 A CA 2.115 54.222 52.037 0.117 0.000 0.620 73 A CB -0.950 18.100 19.000 0.083 0.000 0.822 73 A HN 0.205 nan 8.150 nan 0.000 0.443 74 T N 0.215 114.788 114.554 0.033 0.000 2.746 74 T HA -0.123 4.230 4.350 0.005 0.000 0.267 74 T C 1.496 176.180 174.700 -0.027 0.000 1.039 74 T CA 1.627 63.730 62.100 0.004 0.000 1.142 74 T CB -0.397 68.477 68.868 0.010 0.000 0.866 74 T HN 0.470 nan 8.240 nan 0.000 0.444 75 D N 0.668 121.053 120.400 -0.025 0.000 2.117 75 D HA -0.026 4.617 4.640 0.005 0.000 0.198 75 D C 2.192 178.392 176.300 -0.166 0.000 0.982 75 D CA 0.949 54.903 54.000 -0.077 0.000 0.828 75 D CB -0.249 40.520 40.800 -0.052 0.000 0.967 75 D HN 0.174 nan 8.370 nan 0.000 0.464 76 K N 0.722 121.018 120.400 -0.174 0.000 2.103 76 K HA -0.111 4.212 4.320 0.005 0.000 0.207 76 K C 1.940 178.388 176.600 -0.254 0.000 1.048 76 K CA 0.475 56.565 56.287 -0.327 0.000 0.930 76 K CB -0.569 31.738 32.500 -0.322 0.000 0.716 76 K HN 0.035 nan 8.250 nan 0.000 0.444 77 L N 0.261 121.397 121.223 -0.145 0.000 2.017 77 L HA -0.058 4.285 4.340 0.005 0.000 0.208 77 L C 2.077 178.863 176.870 -0.141 0.000 1.073 77 L CA 2.265 57.032 54.840 -0.120 0.000 0.745 77 L CB -1.116 40.908 42.059 -0.058 0.000 0.894 77 L HN 0.216 nan 8.230 nan 0.000 0.432 78 A N -1.211 121.532 122.820 -0.128 0.000 1.908 78 A HA -0.167 4.157 4.320 0.005 0.000 0.218 78 A C 2.270 179.758 177.584 -0.160 0.000 1.181 78 A CA 2.127 54.097 52.037 -0.111 0.000 0.627 78 A CB -1.143 17.805 19.000 -0.087 0.000 0.818 78 A HN 0.327 nan 8.150 nan 0.000 0.445 79 V N 0.774 120.506 119.914 -0.303 0.000 2.358 79 V HA -0.242 3.881 4.120 0.005 0.000 0.246 79 V C 2.310 178.195 176.094 -0.349 0.000 1.047 79 V CA 2.103 64.076 62.300 -0.544 0.000 1.035 79 V CB -1.019 30.296 31.823 -0.846 0.000 0.658 79 V HN 0.539 nan 8.190 nan 0.000 0.452 80 N N 0.322 118.844 118.700 -0.297 0.000 2.104 80 N HA -0.113 4.630 4.740 0.005 0.000 0.190 80 N C 1.739 177.125 175.510 -0.206 0.000 1.024 80 N CA 1.588 54.494 53.050 -0.239 0.000 0.853 80 N CB -0.379 37.971 38.487 -0.228 0.000 1.008 80 N HN 0.425 nan 8.380 nan 0.000 0.424 81 I N 0.261 120.706 120.570 -0.209 0.000 2.226 81 I HA -0.177 3.996 4.170 0.005 0.000 0.245 81 I C 2.298 178.360 176.117 -0.092 0.000 1.100 81 I CA 1.243 62.411 61.300 -0.221 0.000 1.374 81 I CB -0.615 37.290 38.000 -0.159 0.000 1.057 81 I HN 0.171 nan 8.210 nan 0.000 0.413 82 G N 0.874 109.670 108.800 -0.007 0.000 2.422 82 G HA2 -0.207 3.756 3.960 0.005 0.000 0.218 82 G HA3 -0.207 3.756 3.960 0.005 0.000 0.218 82 G C 1.552 176.513 174.900 0.101 0.000 1.146 82 G CA 0.324 45.493 45.100 0.114 0.000 0.769 82 G HN 0.132 nan 8.290 nan 0.000 0.547 83 L N 0.811 122.073 121.223 0.065 0.000 2.012 83 L HA -0.031 4.312 4.340 0.005 0.000 0.210 83 L C 2.787 179.647 176.870 -0.016 0.000 1.073 83 L CA 1.413 56.270 54.840 0.028 0.000 0.748 83 L CB -0.725 41.309 42.059 -0.043 0.000 0.891 83 L HN 0.154 nan 8.230 nan 0.000 0.431 84 E N -0.447 119.718 120.200 -0.059 0.000 2.077 84 E HA -0.181 4.172 4.350 0.005 0.000 0.193 84 E C 2.382 178.973 176.600 -0.015 0.000 0.989 84 E CA 1.240 57.607 56.400 -0.057 0.000 0.800 84 E CB -0.279 29.348 29.700 -0.121 0.000 0.746 84 E HN 0.485 nan 8.360 nan 0.000 0.452 85 I N 0.780 121.348 120.570 -0.004 0.000 2.252 85 I HA -0.246 3.927 4.170 0.005 0.000 0.245 85 I C 2.377 178.498 176.117 0.007 0.000 1.102 85 I CA 0.739 62.049 61.300 0.017 0.000 1.385 85 I CB -0.266 37.750 38.000 0.027 0.000 1.064 85 I HN 0.034 nan 8.210 nan 0.000 0.414 86 L N 0.543 121.765 121.223 -0.001 0.000 2.265 86 L HA -0.200 4.143 4.340 0.005 0.000 0.215 86 L C 2.303 179.167 176.870 -0.010 0.000 1.117 86 L CA 1.273 56.104 54.840 -0.014 0.000 0.782 86 L CB -0.510 41.535 42.059 -0.022 0.000 0.914 86 L HN 0.227 nan 8.230 nan 0.000 0.441 87 K N -0.043 120.354 120.400 -0.005 0.000 2.288 87 K HA -0.035 4.288 4.320 0.005 0.000 0.201 87 K C 1.621 178.221 176.600 -0.000 0.000 1.048 87 K CA 0.834 57.118 56.287 -0.004 0.000 0.956 87 K CB 0.135 32.633 32.500 -0.004 0.000 0.746 87 K HN 0.338 nan 8.250 nan 0.000 0.461 88 L N 0.261 121.487 121.223 0.005 0.000 2.731 88 L HA 0.156 4.499 4.340 0.005 0.000 0.240 88 L C 0.193 177.069 176.870 0.010 0.000 1.120 88 L CA -0.405 54.441 54.840 0.009 0.000 0.913 88 L CB 0.807 42.876 42.059 0.018 0.000 1.213 88 L HN -0.106 nan 8.230 nan 0.000 0.515 89 V N -3.784 116.134 119.914 0.006 0.000 2.680 89 V HA 0.490 4.613 4.120 0.005 0.000 0.309 89 V C -2.023 174.069 176.094 -0.002 0.000 1.052 89 V CA -1.392 60.912 62.300 0.007 0.000 0.908 89 V CB 1.788 33.617 31.823 0.010 0.000 1.001 89 V HN -0.143 nan 8.190 nan 0.000 0.431 90 P HA 0.186 nan 4.420 nan 0.000 0.231 90 P C 0.801 178.096 177.300 -0.010 0.000 1.168 90 P CA 1.075 64.173 63.100 -0.004 0.000 0.779 90 P CB 0.484 32.186 31.700 0.003 0.000 0.844 91 G N 0.354 109.150 108.800 -0.008 0.000 3.022 91 G HA2 0.339 4.302 3.960 0.005 0.000 0.157 91 G HA3 0.339 4.302 3.960 0.005 0.000 0.157 91 G C -0.078 174.795 174.900 -0.045 0.000 1.468 91 G CA -0.506 44.586 45.100 -0.014 0.000 1.058 91 G HN 0.023 nan 8.290 nan 0.000 0.581 92 R N -1.219 119.251 120.500 -0.049 0.000 2.758 92 R HA 0.598 4.941 4.340 0.005 0.000 0.265 92 R C -1.286 174.965 176.300 -0.081 0.000 1.016 92 R CA -0.657 55.386 56.100 -0.096 0.000 1.040 92 R CB 1.982 32.208 30.300 -0.123 0.000 1.152 92 R HN 0.351 nan 8.270 nan 0.000 0.503 93 I N -0.210 120.283 120.570 -0.128 0.000 2.474 93 I HA 0.266 4.439 4.170 0.005 0.000 0.294 93 I C -0.922 175.133 176.117 -0.103 0.000 1.005 93 I CA -0.021 61.222 61.300 -0.094 0.000 1.113 93 I CB 2.214 40.154 38.000 -0.101 0.000 1.289 93 I HN 0.402 nan 8.210 nan 0.000 0.436 94 S N 4.704 120.378 115.700 -0.043 0.000 2.429 94 S HA 0.612 5.085 4.470 0.005 0.000 0.302 94 S C -0.485 174.113 174.600 -0.004 0.000 1.115 94 S CA -0.419 57.764 58.200 -0.028 0.000 1.095 94 S CB 0.791 63.993 63.200 0.002 0.000 0.987 94 S HN 0.695 nan 8.310 nan 0.000 0.474 95 T N 2.942 117.500 114.554 0.008 0.000 2.812 95 T HA 0.322 4.675 4.350 0.005 0.000 0.282 95 T C -0.370 174.335 174.700 0.007 0.000 0.990 95 T CA -0.599 61.524 62.100 0.039 0.000 0.960 95 T CB 1.383 70.344 68.868 0.155 0.000 0.948 95 T HN 0.606 nan 8.240 nan 0.000 0.438 96 E N 2.553 122.734 120.200 -0.032 0.000 2.283 96 E HA 0.445 4.798 4.350 0.005 0.000 0.278 96 E C 0.273 176.847 176.600 -0.043 0.000 1.027 96 E CA -0.828 55.541 56.400 -0.051 0.000 0.843 96 E CB 0.814 30.439 29.700 -0.124 0.000 1.062 96 E HN 0.528 nan 8.360 nan 0.000 0.401 97 V N 1.663 121.562 119.914 -0.025 0.000 2.881 97 V HA 0.143 4.267 4.120 0.005 0.000 0.303 97 V C 0.422 176.505 176.094 -0.018 0.000 1.070 97 V CA -0.926 61.363 62.300 -0.018 0.000 1.074 97 V CB 1.259 33.074 31.823 -0.013 0.000 1.012 97 V HN 0.737 nan 8.190 nan 0.000 0.482 98 D N 2.489 122.883 120.400 -0.010 0.000 2.570 98 D HA 0.052 4.695 4.640 0.005 0.000 0.243 98 D C 1.150 177.461 176.300 0.017 0.000 1.171 98 D CA 0.941 54.943 54.000 0.004 0.000 0.879 98 D CB 1.326 42.133 40.800 0.010 0.000 1.143 98 D HN 0.933 nan 8.370 nan 0.000 0.511 99 A N 5.319 128.166 122.820 0.045 0.000 2.125 99 A HA -0.165 4.158 4.320 0.005 0.000 0.219 99 A C 2.060 179.668 177.584 0.039 0.000 1.156 99 A CA 0.879 52.958 52.037 0.070 0.000 0.671 99 A CB -0.129 18.984 19.000 0.187 0.000 0.794 99 A HN 0.679 nan 8.150 nan 0.000 0.459 100 R N -0.563 119.967 120.500 0.050 0.000 2.285 100 R HA 0.060 4.403 4.340 0.005 0.000 0.213 100 R C 0.774 177.103 176.300 0.049 0.000 1.068 100 R CA 0.743 56.878 56.100 0.058 0.000 1.004 100 R CB -0.261 30.074 30.300 0.059 0.000 0.873 100 R HN 0.523 nan 8.270 nan 0.000 0.467 101 L N -0.369 120.865 121.223 0.019 0.000 2.667 101 L HA 0.158 4.501 4.340 0.005 0.000 0.232 101 L C 1.411 178.258 176.870 -0.038 0.000 1.138 101 L CA -0.057 54.789 54.840 0.011 0.000 0.921 101 L CB 0.326 42.389 42.059 0.007 0.000 1.180 101 L HN 0.020 nan 8.230 nan 0.000 0.487 102 S N -0.066 115.560 115.700 -0.124 0.000 2.420 102 S HA -0.173 4.300 4.470 0.005 0.000 0.237 102 S C 1.050 175.407 174.600 -0.405 0.000 1.023 102 S CA 1.546 59.559 58.200 -0.312 0.000 0.991 102 S CB -0.277 62.632 63.200 -0.484 0.000 0.792 102 S HN 0.476 nan 8.310 nan 0.000 0.488 103 Y N 0.533 120.855 120.300 0.037 0.000 2.658 103 Y HA 0.415 4.969 4.550 0.006 0.000 0.276 103 Y C 0.151 176.074 175.900 0.038 0.000 1.167 103 Y CA -0.966 57.160 58.100 0.044 0.000 1.230 103 Y CB 0.351 38.840 38.460 0.048 0.000 1.144 103 Y HN 0.030 nan 8.280 nan 0.000 0.529 104 D N -0.565 119.898 120.400 0.105 0.000 2.421 104 D HA 0.171 4.814 4.640 0.005 0.000 0.254 104 D C 0.737 177.055 176.300 0.029 0.000 1.238 104 D CA 0.019 54.064 54.000 0.075 0.000 0.919 104 D CB 1.414 42.254 40.800 0.067 0.000 1.152 104 D HN 0.048 nan 8.370 nan 0.000 0.552 105 T N 2.167 116.736 114.554 0.024 0.000 2.652 105 T HA -0.145 4.208 4.350 0.005 0.000 0.267 105 T C 1.463 176.157 174.700 -0.011 0.000 1.039 105 T CA 1.049 63.142 62.100 -0.012 0.000 1.153 105 T CB 0.228 69.085 68.868 -0.020 0.000 0.863 105 T HN 0.377 nan 8.240 nan 0.000 0.428 106 E N 1.266 121.468 120.200 0.004 0.000 2.072 106 E HA 0.012 4.365 4.350 0.005 0.000 0.191 106 E C 2.509 179.112 176.600 0.004 0.000 0.985 106 E CA 1.140 57.541 56.400 0.003 0.000 0.801 106 E CB -0.676 29.030 29.700 0.010 0.000 0.750 106 E HN 0.518 nan 8.360 nan 0.000 0.452 107 A N 0.808 123.634 122.820 0.011 0.000 1.969 107 A HA -0.116 4.207 4.320 0.005 0.000 0.218 107 A C 2.478 180.064 177.584 0.003 0.000 1.169 107 A CA 1.642 53.686 52.037 0.011 0.000 0.635 107 A CB -0.399 18.613 19.000 0.020 0.000 0.810 107 A HN 0.172 nan 8.150 nan 0.000 0.445 108 S N -0.251 115.445 115.700 -0.006 0.000 2.368 108 S HA -0.054 4.419 4.470 0.005 0.000 0.224 108 S C 1.797 176.386 174.600 -0.018 0.000 1.029 108 S CA 1.270 59.460 58.200 -0.017 0.000 0.988 108 S CB -0.413 62.767 63.200 -0.033 0.000 0.838 108 S HN 0.554 nan 8.310 nan 0.000 0.462 109 I N 1.639 122.197 120.570 -0.020 0.000 2.179 109 I HA -0.213 3.960 4.170 0.005 0.000 0.242 109 I C 2.714 178.825 176.117 -0.009 0.000 1.088 109 I CA 1.096 62.384 61.300 -0.020 0.000 1.357 109 I CB -0.523 37.464 38.000 -0.022 0.000 1.051 109 I HN 0.262 nan 8.210 nan 0.000 0.409 110 A N 0.727 123.544 122.820 -0.004 0.000 1.883 110 A HA -0.285 4.038 4.320 0.005 0.000 0.217 110 A C 2.275 179.862 177.584 0.004 0.000 1.186 110 A CA 2.107 54.145 52.037 0.002 0.000 0.624 110 A CB -0.501 18.503 19.000 0.006 0.000 0.822 110 A HN 0.227 nan 8.150 nan 0.000 0.444 111 K N 0.096 120.497 120.400 0.003 0.000 2.057 111 K HA 0.004 4.327 4.320 0.005 0.000 0.207 111 K C 2.038 178.639 176.600 0.002 0.000 1.049 111 K CA 1.650 57.939 56.287 0.003 0.000 0.931 111 K CB -0.670 31.831 32.500 0.001 0.000 0.714 111 K HN 0.346 nan 8.250 nan 0.000 0.440 112 A N 0.890 123.709 122.820 -0.002 0.000 1.883 112 A HA -0.212 4.111 4.320 0.005 0.000 0.217 112 A C 1.992 179.581 177.584 0.008 0.000 1.186 112 A CA 2.008 54.045 52.037 0.000 0.000 0.624 112 A CB -0.487 18.506 19.000 -0.011 0.000 0.822 112 A HN 0.365 nan 8.150 nan 0.000 0.444 113 K N -1.090 119.312 120.400 0.004 0.000 2.147 113 K HA -0.159 4.164 4.320 0.005 0.000 0.205 113 K C 2.316 178.925 176.600 0.016 0.000 1.049 113 K CA 1.417 57.709 56.287 0.008 0.000 0.936 113 K CB -0.117 32.386 32.500 0.005 0.000 0.722 113 K HN 0.349 nan 8.250 nan 0.000 0.446 114 R N 1.654 122.163 120.500 0.014 0.000 2.066 114 R HA -0.052 4.292 4.340 0.005 0.000 0.232 114 R C 1.940 178.242 176.300 0.003 0.000 1.131 114 R CA 1.346 57.456 56.100 0.016 0.000 0.955 114 R CB -0.675 29.636 30.300 0.018 0.000 0.851 114 R HN 0.119 nan 8.270 nan 0.000 0.432 115 L N -0.019 121.206 121.223 0.002 0.000 2.017 115 L HA -0.179 4.164 4.340 0.005 0.000 0.208 115 L C 2.268 179.173 176.870 0.059 0.000 1.073 115 L CA 0.974 55.809 54.840 -0.007 0.000 0.745 115 L CB -0.545 41.534 42.059 0.032 0.000 0.894 115 L HN 0.206 nan 8.230 nan 0.000 0.432 116 I N 0.372 120.997 120.570 0.090 0.000 2.208 116 I HA -0.295 3.878 4.170 0.005 0.000 0.245 116 I C 2.600 178.765 176.117 0.079 0.000 1.097 116 I CA 1.481 62.848 61.300 0.111 0.000 1.363 116 I CB -0.905 37.121 38.000 0.043 0.000 1.051 116 I HN 0.258 nan 8.210 nan 0.000 0.413 117 K N 1.458 121.880 120.400 0.036 0.000 2.032 117 K HA -0.135 4.188 4.320 0.005 0.000 0.209 117 K C 2.097 178.694 176.600 -0.004 0.000 1.048 117 K CA 1.467 57.768 56.287 0.024 0.000 0.927 117 K CB -0.526 31.991 32.500 0.029 0.000 0.712 117 K HN 0.263 nan 8.250 nan 0.000 0.441 118 L N -0.588 120.594 121.223 -0.069 0.000 2.046 118 L HA -0.202 4.141 4.340 0.005 0.000 0.208 118 L C 2.218 178.952 176.870 -0.227 0.000 1.077 118 L CA 1.415 56.128 54.840 -0.212 0.000 0.747 118 L CB -0.570 41.271 42.059 -0.364 0.000 0.896 118 L HN 0.194 nan 8.230 nan 0.000 0.432 119 Y N 0.623 120.857 120.300 -0.110 0.000 2.145 119 Y HA -0.220 4.333 4.550 0.006 0.000 0.286 119 Y C 2.611 178.464 175.900 -0.079 0.000 1.145 119 Y CA 1.418 59.457 58.100 -0.102 0.000 1.148 119 Y CB -0.531 37.876 38.460 -0.088 0.000 0.981 119 Y HN 0.252 nan 8.280 nan 0.000 0.507 120 N N 0.106 118.868 118.700 0.104 0.000 2.166 120 N HA -0.162 4.581 4.740 0.005 0.000 0.186 120 N C 1.292 176.815 175.510 0.022 0.000 1.019 120 N CA 1.525 54.604 53.050 0.049 0.000 0.856 120 N CB -0.528 37.980 38.487 0.035 0.000 0.993 120 N HN 0.321 nan 8.380 nan 0.000 0.426 121 D N 0.208 120.610 120.400 0.003 0.000 2.218 121 D HA -0.031 4.613 4.640 0.005 0.000 0.204 121 D C 1.114 177.402 176.300 -0.021 0.000 0.976 121 D CA 0.677 54.677 54.000 -0.001 0.000 0.853 121 D CB -0.114 40.684 40.800 -0.003 0.000 0.939 121 D HN 0.274 nan 8.370 nan 0.000 0.481 122 A N -0.904 121.891 122.820 -0.041 0.000 2.307 122 A HA 0.493 4.816 4.320 0.005 0.000 0.218 122 A C 1.697 179.278 177.584 -0.005 0.000 1.228 122 A CA 0.799 52.810 52.037 -0.043 0.000 0.857 122 A CB -0.063 18.890 19.000 -0.078 0.000 0.897 122 A HN 0.200 nan 8.150 nan 0.000 0.495 123 G N -0.787 108.017 108.800 0.007 0.000 2.176 123 G HA2 -0.190 3.773 3.960 0.005 0.000 0.253 123 G HA3 -0.190 3.773 3.960 0.005 0.000 0.253 123 G C 0.024 174.930 174.900 0.010 0.000 0.979 123 G CA 0.195 45.300 45.100 0.008 0.000 0.641 123 G HN 0.329 nan 8.290 nan 0.000 0.530 124 I N 2.407 122.995 120.570 0.029 0.000 2.395 124 I HA 0.428 4.601 4.170 0.005 0.000 0.289 124 I C 1.240 177.351 176.117 -0.010 0.000 1.023 124 I CA -0.411 60.897 61.300 0.012 0.000 1.350 124 I CB 0.966 38.993 38.000 0.044 0.000 1.409 124 I HN 0.396 nan 8.210 nan 0.000 0.507 125 S N 4.741 120.416 115.700 -0.043 0.000 2.672 125 S HA 0.301 4.774 4.470 0.005 0.000 0.276 125 S C 0.869 175.413 174.600 -0.093 0.000 1.207 125 S CA -0.691 57.478 58.200 -0.051 0.000 1.002 125 S CB 1.018 64.191 63.200 -0.044 0.000 0.998 125 S HN 0.524 nan 8.310 nan 0.000 0.542 126 N N 1.961 120.609 118.700 -0.086 0.000 2.272 126 N HA -0.130 4.613 4.740 0.005 0.000 0.185 126 N C 1.193 176.604 175.510 -0.165 0.000 1.014 126 N CA 1.459 54.437 53.050 -0.120 0.000 0.870 126 N CB -0.503 37.931 38.487 -0.089 0.000 0.975 126 N HN 0.866 nan 8.380 nan 0.000 0.433 127 D N -0.303 120.013 120.400 -0.141 0.000 2.378 127 D HA -0.105 4.538 4.640 0.005 0.000 0.227 127 D C 0.852 177.042 176.300 -0.183 0.000 1.012 127 D CA 0.501 54.404 54.000 -0.162 0.000 0.905 127 D CB 0.037 40.776 40.800 -0.101 0.000 0.895 127 D HN 0.150 nan 8.370 nan 0.000 0.532 128 R N -0.043 120.343 120.500 -0.190 0.000 2.432 128 R HA 0.375 4.718 4.340 0.005 0.000 0.260 128 R C 0.117 176.252 176.300 -0.275 0.000 0.935 128 R CA -0.141 55.841 56.100 -0.196 0.000 1.080 128 R CB 1.001 31.204 30.300 -0.163 0.000 1.155 128 R HN 0.268 nan 8.270 nan 0.000 0.531 129 I N 0.787 121.168 120.570 -0.315 0.000 2.730 129 I HA 0.385 4.558 4.170 0.005 0.000 0.298 129 I C -0.641 175.303 176.117 -0.288 0.000 1.089 129 I CA -0.861 60.220 61.300 -0.366 0.000 1.041 129 I CB 2.539 40.250 38.000 -0.481 0.000 1.235 129 I HN -0.294 nan 8.210 nan 0.000 0.423 130 L N 5.634 126.724 121.223 -0.223 0.000 2.372 130 L HA 0.496 4.839 4.340 0.005 0.000 0.274 130 L C -0.872 175.944 176.870 -0.090 0.000 0.988 130 L CA -0.765 53.981 54.840 -0.156 0.000 0.833 130 L CB 1.868 43.867 42.059 -0.101 0.000 1.236 130 L HN 0.360 nan 8.230 nan 0.000 0.410 131 I N 3.387 123.918 120.570 -0.066 0.000 2.352 131 I HA 0.193 4.366 4.170 0.005 0.000 0.290 131 I C 0.341 176.450 176.117 -0.013 0.000 1.036 131 I CA -0.119 61.165 61.300 -0.027 0.000 1.336 131 I CB 1.241 39.229 38.000 -0.020 0.000 1.407 131 I HN 0.561 nan 8.210 nan 0.000 0.497 132 K N 6.635 127.033 120.400 -0.003 0.000 2.201 132 K HA 0.683 5.006 4.320 0.005 0.000 0.278 132 K C -1.342 175.261 176.600 0.005 0.000 1.027 132 K CA -0.426 55.867 56.287 0.010 0.000 0.909 132 K CB 0.911 33.421 32.500 0.017 0.000 1.062 132 K HN 0.415 nan 8.250 nan 0.000 0.465 133 L N 2.643 123.869 121.223 0.005 0.000 2.409 133 L HA 0.516 4.859 4.340 0.005 0.000 0.262 133 L C -0.544 176.320 176.870 -0.011 0.000 0.992 133 L CA -0.945 53.889 54.840 -0.011 0.000 0.817 133 L CB 1.967 44.001 42.059 -0.041 0.000 1.350 133 L HN 0.671 nan 8.230 nan 0.000 0.411 134 A N 0.585 123.392 122.820 -0.020 0.000 2.462 134 A HA 0.362 4.686 4.320 0.005 0.000 0.243 134 A C 0.620 178.156 177.584 -0.080 0.000 1.076 134 A CA -0.102 51.908 52.037 -0.044 0.000 0.773 134 A CB 0.109 19.065 19.000 -0.073 0.000 1.010 134 A HN 0.701 nan 8.150 nan 0.000 0.493 135 S N 1.856 117.511 115.700 -0.075 0.000 3.227 135 S HA 0.139 4.612 4.470 0.005 0.000 0.249 135 S C 0.935 175.517 174.600 -0.030 0.000 1.322 135 S CA 0.366 58.526 58.200 -0.067 0.000 1.253 135 S CB -1.211 61.957 63.200 -0.055 0.000 1.076 135 S HN 0.969 nan 8.310 nan 0.000 0.471 136 T N -1.742 112.779 114.554 -0.055 0.000 2.788 136 T HA 0.151 4.504 4.350 0.005 0.000 0.280 136 T C 1.006 175.701 174.700 -0.008 0.000 0.984 136 T CA -0.867 61.253 62.100 0.034 0.000 0.972 136 T CB 0.666 69.521 68.868 -0.022 0.000 1.039 136 T HN 0.547 nan 8.240 nan 0.000 0.530 137 W N 0.864 122.072 121.300 -0.154 0.000 2.338 137 W HA -0.200 4.463 4.660 0.006 0.000 0.304 137 W C 1.768 178.161 176.519 -0.209 0.000 1.212 137 W CA 1.566 58.670 57.345 -0.402 0.000 1.264 137 W CB -0.290 28.980 29.460 -0.317 0.000 1.142 137 W HN 0.716 nan 8.180 nan 0.000 0.512 138 Q N -0.070 119.745 119.800 0.025 0.000 2.084 138 Q HA -0.076 4.267 4.340 0.005 0.000 0.202 138 Q C 2.550 178.458 176.000 -0.153 0.000 0.978 138 Q CA 2.276 58.051 55.803 -0.046 0.000 0.844 138 Q CB -1.271 27.515 28.738 0.080 0.000 0.898 138 Q HN 0.345 nan 8.270 nan 0.000 0.426 139 G N 0.137 108.845 108.800 -0.152 0.000 2.408 139 G HA2 -0.182 3.781 3.960 0.005 0.000 0.217 139 G HA3 -0.182 3.781 3.960 0.005 0.000 0.217 139 G C 1.393 176.170 174.900 -0.206 0.000 1.150 139 G CA 0.594 45.601 45.100 -0.154 0.000 0.776 139 G HN 0.302 nan 8.290 nan 0.000 0.542 140 I N 0.110 120.497 120.570 -0.305 0.000 2.252 140 I HA -0.110 4.063 4.170 0.005 0.000 0.245 140 I C 2.930 178.791 176.117 -0.425 0.000 1.102 140 I CA 0.667 61.737 61.300 -0.382 0.000 1.385 140 I CB -0.148 37.528 38.000 -0.541 0.000 1.064 140 I HN 0.020 nan 8.210 nan 0.000 0.414 141 R N 0.989 121.172 120.500 -0.528 0.000 2.096 141 R HA -0.075 4.268 4.340 0.005 0.000 0.235 141 R C 2.337 178.493 176.300 -0.240 0.000 1.127 141 R CA 1.461 57.302 56.100 -0.431 0.000 0.968 141 R CB -0.777 29.264 30.300 -0.432 0.000 0.861 141 R HN 0.372 nan 8.270 nan 0.000 0.440 142 A N 1.424 124.129 122.820 -0.193 0.000 1.877 142 A HA -0.070 4.253 4.320 0.005 0.000 0.216 142 A C 2.446 179.963 177.584 -0.111 0.000 1.186 142 A CA 1.814 53.779 52.037 -0.121 0.000 0.620 142 A CB -0.680 18.262 19.000 -0.096 0.000 0.822 142 A HN 0.330 nan 8.150 nan 0.000 0.443 143 A N -0.239 122.505 122.820 -0.126 0.000 1.892 143 A HA -0.254 4.070 4.320 0.005 0.000 0.218 143 A C 2.036 179.564 177.584 -0.093 0.000 1.188 143 A CA 2.075 54.054 52.037 -0.098 0.000 0.631 143 A CB -0.689 18.250 19.000 -0.102 0.000 0.822 143 A HN 0.707 nan 8.150 nan 0.000 0.447 144 E N -1.005 119.116 120.200 -0.132 0.000 2.085 144 E HA -0.322 4.031 4.350 0.005 0.000 0.194 144 E C 2.169 178.721 176.600 -0.080 0.000 0.994 144 E CA 1.678 58.009 56.400 -0.115 0.000 0.801 144 E CB -0.132 29.473 29.700 -0.159 0.000 0.743 144 E HN 0.615 nan 8.360 nan 0.000 0.453 145 Q N 0.562 120.313 119.800 -0.082 0.000 2.046 145 Q HA -0.088 4.255 4.340 0.005 0.000 0.200 145 Q C 2.172 178.147 176.000 -0.042 0.000 0.975 145 Q CA 1.470 57.239 55.803 -0.057 0.000 0.836 145 Q CB -0.290 28.414 28.738 -0.057 0.000 0.896 145 Q HN 0.411 nan 8.270 nan 0.000 0.428 146 L N 0.477 121.673 121.223 -0.045 0.000 2.042 146 L HA -0.198 4.145 4.340 0.005 0.000 0.210 146 L C 2.393 179.248 176.870 -0.025 0.000 1.076 146 L CA 1.434 56.254 54.840 -0.033 0.000 0.749 146 L CB -0.581 41.456 42.059 -0.036 0.000 0.893 146 L HN 0.261 nan 8.230 nan 0.000 0.432 147 E N 0.580 120.767 120.200 -0.022 0.000 2.085 147 E HA -0.237 4.116 4.350 0.005 0.000 0.194 147 E C 2.111 178.708 176.600 -0.004 0.000 0.994 147 E CA 1.260 57.659 56.400 -0.003 0.000 0.801 147 E CB -0.190 29.515 29.700 0.008 0.000 0.743 147 E HN 0.507 nan 8.360 nan 0.000 0.453 148 K N 0.589 120.981 120.400 -0.014 0.000 2.280 148 K HA -0.112 4.211 4.320 0.005 0.000 0.202 148 K C 1.349 177.943 176.600 -0.010 0.000 1.047 148 K CA 0.819 57.099 56.287 -0.012 0.000 0.942 148 K CB 0.004 32.493 32.500 -0.018 0.000 0.739 148 K HN 0.169 nan 8.250 nan 0.000 0.457 149 E N -0.300 119.891 120.200 -0.014 0.000 2.394 149 E HA 0.089 4.442 4.350 0.005 0.000 0.191 149 E C 0.419 177.010 176.600 -0.015 0.000 1.044 149 E CA 0.037 56.429 56.400 -0.013 0.000 0.939 149 E CB 0.709 30.401 29.700 -0.015 0.000 1.089 149 E HN 0.410 nan 8.360 nan 0.000 0.456 150 G N 1.697 110.489 108.800 -0.014 0.000 2.148 150 G HA2 -0.296 3.668 3.960 0.005 0.000 0.254 150 G HA3 -0.296 3.668 3.960 0.005 0.000 0.254 150 G C 0.183 175.060 174.900 -0.038 0.000 0.981 150 G CA -0.044 45.044 45.100 -0.021 0.000 0.670 150 G HN 0.308 nan 8.290 nan 0.000 0.528 151 I N 1.510 122.059 120.570 -0.036 0.000 2.330 151 I HA 0.264 4.437 4.170 0.005 0.000 0.289 151 I C -0.260 175.823 176.117 -0.057 0.000 1.001 151 I CA -0.957 60.311 61.300 -0.053 0.000 1.193 151 I CB 1.015 38.992 38.000 -0.038 0.000 1.345 151 I HN -0.022 nan 8.210 nan 0.000 0.461 152 N N 5.611 124.244 118.700 -0.111 0.000 2.514 152 N HA 0.351 5.094 4.740 0.005 0.000 0.277 152 N C -0.845 174.616 175.510 -0.082 0.000 1.126 152 N CA -0.243 52.733 53.050 -0.122 0.000 0.978 152 N CB 1.660 39.900 38.487 -0.412 0.000 1.106 152 N HN 0.488 nan 8.380 nan 0.000 0.461 153 C N 1.027 120.335 119.300 0.014 0.000 2.667 153 C HA 0.446 4.910 4.460 0.005 0.000 0.323 153 C C 0.379 175.414 174.990 0.075 0.000 1.214 153 C CA -0.915 58.114 59.018 0.018 0.000 1.721 153 C CB 1.420 29.162 27.740 0.004 0.000 2.275 153 C HN 0.675 nan 8.230 nan 0.000 0.491 154 N N 1.904 120.634 118.700 0.049 0.000 2.524 154 N HA 0.323 5.066 4.740 0.005 0.000 0.261 154 N C -1.390 174.148 175.510 0.047 0.000 0.998 154 N CA -0.319 52.775 53.050 0.073 0.000 0.915 154 N CB 0.546 39.072 38.487 0.064 0.000 1.187 154 N HN 0.544 nan 8.380 nan 0.000 0.507 155 L N 2.757 124.004 121.223 0.039 0.000 2.283 155 L HA 0.286 4.629 4.340 0.005 0.000 0.287 155 L C 1.091 177.969 176.870 0.013 0.000 1.073 155 L CA 0.129 54.972 54.840 0.005 0.000 0.822 155 L CB 0.271 42.317 42.059 -0.022 0.000 1.186 155 L HN 0.535 nan 8.230 nan 0.000 0.436 156 T N 3.349 117.913 114.554 0.016 0.000 2.889 156 T HA 0.556 4.909 4.350 0.005 0.000 0.278 156 T C 0.883 175.479 174.700 -0.174 0.000 0.995 156 T CA -0.478 61.640 62.100 0.029 0.000 0.966 156 T CB 0.713 69.686 68.868 0.176 0.000 1.237 156 T HN 0.559 nan 8.240 nan 0.000 0.591 157 L N 0.221 121.124 121.223 -0.533 0.000 3.634 157 L HA -0.128 4.215 4.340 0.005 0.000 0.423 157 L C -0.115 176.303 176.870 -0.752 0.000 1.253 157 L CA -0.029 54.270 54.840 -0.902 0.000 0.885 157 L CB -1.455 40.399 42.059 -0.341 0.000 1.789 157 L HN 0.501 nan 8.230 nan 0.000 0.904 158 L N -0.552 120.226 121.223 -0.741 0.000 2.260 158 L HA 0.309 4.652 4.340 0.005 0.000 0.289 158 L C 0.674 177.160 176.870 -0.640 0.000 1.057 158 L CA -0.115 54.466 54.840 -0.431 0.000 0.811 158 L CB 0.638 42.576 42.059 -0.202 0.000 1.184 158 L HN 0.068 nan 8.230 nan 0.000 0.429 159 F N 0.795 120.721 119.950 -0.039 0.000 2.640 159 F HA 0.159 4.689 4.527 0.005 0.000 0.285 159 F C 1.326 177.114 175.800 -0.021 0.000 1.031 159 F CA -0.189 57.788 58.000 -0.040 0.000 1.240 159 F CB 0.094 39.038 39.000 -0.093 0.000 1.011 159 F HN 0.479 nan 8.300 nan 0.000 0.656 160 S N -0.339 115.480 115.700 0.197 0.000 2.651 160 S HA 0.237 4.711 4.470 0.005 0.000 0.291 160 S C 0.607 175.270 174.600 0.106 0.000 1.141 160 S CA -0.561 57.710 58.200 0.119 0.000 1.027 160 S CB 1.072 64.326 63.200 0.090 0.000 1.043 160 S HN 0.190 nan 8.310 nan 0.000 0.530 161 F N 2.021 121.962 119.950 -0.015 0.000 2.171 161 F HA 0.041 4.571 4.527 0.005 0.000 0.300 161 F C 2.402 178.194 175.800 -0.013 0.000 1.090 161 F CA 1.574 59.550 58.000 -0.040 0.000 1.293 161 F CB -0.900 38.054 39.000 -0.077 0.000 1.013 161 F HN 0.790 nan 8.300 nan 0.000 0.486 162 A N -0.113 122.711 122.820 0.007 0.000 1.940 162 A HA -0.255 4.068 4.320 0.005 0.000 0.219 162 A C 2.175 179.853 177.584 0.157 0.000 1.176 162 A CA 1.942 53.993 52.037 0.024 0.000 0.631 162 A CB -0.832 18.140 19.000 -0.047 0.000 0.814 162 A HN 0.591 nan 8.150 nan 0.000 0.446 163 Q N -0.882 119.026 119.800 0.179 0.000 2.046 163 Q HA -0.079 4.264 4.340 0.005 0.000 0.200 163 Q C 2.513 178.527 176.000 0.024 0.000 0.975 163 Q CA 1.258 57.218 55.803 0.261 0.000 0.836 163 Q CB -0.376 28.470 28.738 0.179 0.000 0.896 163 Q HN 0.689 nan 8.270 nan 0.000 0.428 164 A N 1.450 124.195 122.820 -0.124 0.000 1.865 164 A HA -0.271 4.052 4.320 0.005 0.000 0.217 164 A C 2.034 179.506 177.584 -0.188 0.000 1.191 164 A CA 1.841 53.772 52.037 -0.177 0.000 0.623 164 A CB -0.647 18.158 19.000 -0.325 0.000 0.826 164 A HN 0.283 nan 8.150 nan 0.000 0.444 165 R N -0.454 119.750 120.500 -0.494 0.000 2.073 165 R HA -0.095 4.248 4.340 0.005 0.000 0.234 165 R C 2.312 178.486 176.300 -0.210 0.000 1.134 165 R CA 1.558 57.402 56.100 -0.428 0.000 0.952 165 R CB -0.474 29.499 30.300 -0.545 0.000 0.850 165 R HN 0.428 nan 8.270 nan 0.000 0.433 166 A N 0.485 123.259 122.820 -0.077 0.000 1.908 166 A HA -0.201 4.123 4.320 0.005 0.000 0.218 166 A C 2.496 179.966 177.584 -0.190 0.000 1.181 166 A CA 1.683 53.676 52.037 -0.072 0.000 0.627 166 A CB -0.996 17.987 19.000 -0.029 0.000 0.818 166 A HN 0.613 nan 8.150 nan 0.000 0.445 167 C N -1.195 118.012 119.300 -0.156 0.000 2.429 167 C HA 0.058 4.521 4.460 0.005 0.000 0.277 167 C C 3.342 178.195 174.990 -0.229 0.000 1.262 167 C CA 0.791 59.718 59.018 -0.151 0.000 1.733 167 C CB -1.343 26.370 27.740 -0.045 0.000 2.010 167 C HN 0.712 nan 8.230 nan 0.000 0.483 168 A N 0.470 123.061 122.820 -0.381 0.000 1.902 168 A HA -0.216 4.107 4.320 0.005 0.000 0.217 168 A C 1.966 179.144 177.584 -0.676 0.000 1.181 168 A CA 1.732 53.252 52.037 -0.862 0.000 0.623 168 A CB -0.584 17.408 19.000 -1.680 0.000 0.818 168 A HN 0.726 nan 8.150 nan 0.000 0.443 169 E N -0.487 119.447 120.200 -0.443 0.000 2.268 169 E HA 0.005 4.358 4.350 0.005 0.000 0.195 169 E C 1.893 178.411 176.600 -0.137 0.000 0.995 169 E CA 0.652 56.937 56.400 -0.191 0.000 0.836 169 E CB -0.169 29.473 29.700 -0.096 0.000 0.763 169 E HN 0.623 nan 8.360 nan 0.000 0.491 170 A N 0.368 123.076 122.820 -0.186 0.000 2.218 170 A HA 0.240 4.563 4.320 0.005 0.000 0.209 170 A C 1.663 179.178 177.584 -0.115 0.000 1.168 170 A CA 0.664 52.601 52.037 -0.165 0.000 0.804 170 A CB -0.261 18.606 19.000 -0.223 0.000 0.834 170 A HN 0.282 nan 8.150 nan 0.000 0.482 171 G N -0.071 108.661 108.800 -0.113 0.000 2.221 171 G HA2 -0.128 3.835 3.960 0.005 0.000 0.265 171 G HA3 -0.128 3.835 3.960 0.005 0.000 0.265 171 G C 0.379 175.253 174.900 -0.044 0.000 1.041 171 G CA 0.507 45.568 45.100 -0.065 0.000 0.807 171 G HN 1.741 nan 8.290 nan 0.000 0.502 172 V N -2.925 116.954 119.914 -0.058 0.000 2.924 172 V HA 0.643 4.766 4.120 0.005 0.000 0.305 172 V C 1.580 177.703 176.094 0.047 0.000 1.073 172 V CA 0.314 62.615 62.300 0.003 0.000 1.098 172 V CB 0.973 32.789 31.823 -0.012 0.000 1.000 172 V HN 0.395 nan 8.190 nan 0.000 0.484 173 F N 3.155 123.096 119.950 -0.016 0.000 2.134 173 F HA 0.196 4.727 4.527 0.006 0.000 0.299 173 F C 0.665 176.481 175.800 0.028 0.000 1.097 173 F CA 2.061 60.063 58.000 0.003 0.000 1.264 173 F CB 0.260 39.257 39.000 -0.006 0.000 1.001 173 F HN 0.598 nan 8.300 nan 0.000 0.479 174 L N 0.106 121.446 121.223 0.195 0.000 2.518 174 L HA 0.447 4.790 4.340 0.005 0.000 0.257 174 L C -1.476 175.462 176.870 0.113 0.000 0.980 174 L CA -1.060 53.861 54.840 0.136 0.000 0.837 174 L CB 2.153 44.365 42.059 0.255 0.000 1.410 174 L HN 0.047 nan 8.230 nan 0.000 0.410 175 I N -0.577 120.048 120.570 0.092 0.000 2.689 175 I HA 0.611 4.784 4.170 0.005 0.000 0.299 175 I C -0.852 175.296 176.117 0.052 0.000 1.059 175 I CA -0.530 60.806 61.300 0.060 0.000 1.055 175 I CB 2.351 40.374 38.000 0.038 0.000 1.243 175 I HN 0.457 nan 8.210 nan 0.000 0.425 176 S N 5.148 120.884 115.700 0.060 0.000 2.217 176 S HA 0.380 4.853 4.470 0.005 0.000 0.168 176 S C -2.476 172.196 174.600 0.119 0.000 1.526 176 S CA -1.077 57.177 58.200 0.090 0.000 1.150 176 S CB 0.140 63.438 63.200 0.163 0.000 1.158 176 S HN 0.538 nan 8.310 nan 0.000 0.473 177 P HA 0.179 nan 4.420 nan 0.000 0.271 177 P C -0.593 176.730 177.300 0.039 0.000 1.220 177 P CA -0.300 62.788 63.100 -0.020 0.000 0.768 177 P CB 0.344 32.004 31.700 -0.066 0.000 0.848 178 F N 2.259 121.970 119.950 -0.398 0.000 2.382 178 F HA 0.081 4.611 4.527 0.005 0.000 0.331 178 F C 1.673 177.330 175.800 -0.238 0.000 1.121 178 F CA -0.319 57.471 58.000 -0.350 0.000 1.183 178 F CB 0.496 39.254 39.000 -0.403 0.000 1.207 178 F HN 0.098 nan 8.300 nan 0.000 0.555 179 V N 1.164 120.950 119.914 -0.213 0.000 2.950 179 V HA 0.114 4.238 4.120 0.005 0.000 0.231 179 V C 2.062 178.111 176.094 -0.075 0.000 1.205 179 V CA 1.190 63.386 62.300 -0.174 0.000 1.239 179 V CB -0.650 30.963 31.823 -0.351 0.000 1.050 179 V HN 0.908 nan 8.190 nan 0.000 0.498 180 G N 0.567 109.268 108.800 -0.164 0.000 2.446 180 G HA2 -0.240 3.723 3.960 0.005 0.000 0.217 180 G HA3 -0.240 3.723 3.960 0.005 0.000 0.217 180 G C 1.641 176.601 174.900 0.100 0.000 1.168 180 G CA 0.898 45.980 45.100 -0.029 0.000 0.771 180 G HN 0.405 nan 8.290 nan 0.000 0.551 181 R N -0.214 120.415 120.500 0.215 0.000 2.148 181 R HA 0.104 4.448 4.340 0.005 0.000 0.227 181 R C 2.513 178.991 176.300 0.296 0.000 1.103 181 R CA 0.690 56.973 56.100 0.305 0.000 0.983 181 R CB -0.297 30.308 30.300 0.507 0.000 0.874 181 R HN 0.404 nan 8.270 nan 0.000 0.451 182 I N 0.558 121.321 120.570 0.322 0.000 2.252 182 I HA -0.262 3.912 4.170 0.005 0.000 0.245 182 I C 2.323 178.641 176.117 0.335 0.000 1.102 182 I CA 0.801 62.292 61.300 0.318 0.000 1.385 182 I CB -0.233 37.919 38.000 0.254 0.000 1.064 182 I HN 0.142 nan 8.210 nan 0.000 0.414 183 L N 1.103 122.422 121.223 0.161 0.000 2.017 183 L HA -0.242 4.101 4.340 0.005 0.000 0.208 183 L C 1.963 178.930 176.870 0.161 0.000 1.073 183 L CA 2.038 56.917 54.840 0.065 0.000 0.745 183 L CB -0.804 41.246 42.059 -0.015 0.000 0.894 183 L HN 0.164 nan 8.230 nan 0.000 0.432 184 D N -1.013 119.484 120.400 0.162 0.000 2.116 184 D HA -0.291 4.352 4.640 0.005 0.000 0.193 184 D C 1.768 178.153 176.300 0.142 0.000 0.998 184 D CA 1.838 55.919 54.000 0.135 0.000 0.836 184 D CB -0.629 40.244 40.800 0.122 0.000 0.951 184 D HN 0.606 nan 8.370 nan 0.000 0.449 185 W N 0.446 121.750 121.300 0.007 0.000 2.335 185 W HA -0.255 4.408 4.660 0.005 0.000 0.311 185 W C 2.133 178.584 176.519 -0.114 0.000 1.213 185 W CA 1.384 58.674 57.345 -0.091 0.000 1.274 185 W CB -0.567 28.787 29.460 -0.178 0.000 1.148 185 W HN -0.003 nan 8.180 nan 0.000 0.498 186 Y N 0.451 120.905 120.300 0.257 0.000 2.293 186 Y HA -0.158 4.395 4.550 0.005 0.000 0.291 186 Y C 2.405 178.334 175.900 0.049 0.000 1.137 186 Y CA 1.962 60.153 58.100 0.152 0.000 1.202 186 Y CB -0.578 37.967 38.460 0.142 0.000 0.990 186 Y HN -0.099 nan 8.280 nan 0.000 0.537 187 K N -0.671 119.834 120.400 0.176 0.000 2.155 187 K HA -0.058 4.265 4.320 0.005 0.000 0.203 187 K C 2.231 178.821 176.600 -0.016 0.000 1.052 187 K CA 0.975 57.339 56.287 0.129 0.000 0.948 187 K CB -0.142 32.430 32.500 0.120 0.000 0.728 187 K HN 0.256 nan 8.250 nan 0.000 0.448 188 A N 1.249 123.991 122.820 -0.130 0.000 1.943 188 A HA -0.001 4.322 4.320 0.005 0.000 0.213 188 A C 1.274 178.651 177.584 -0.345 0.000 1.181 188 A CA 0.782 52.691 52.037 -0.214 0.000 0.653 188 A CB 0.014 18.879 19.000 -0.224 0.000 0.833 188 A HN 0.210 nan 8.150 nan 0.000 0.451 189 N N -0.126 118.209 118.700 -0.608 0.000 2.279 189 N HA 0.107 4.850 4.740 0.005 0.000 0.226 189 N C -0.672 174.547 175.510 -0.485 0.000 1.126 189 N CA 0.267 52.876 53.050 -0.735 0.000 0.846 189 N CB 0.786 38.345 38.487 -1.547 0.000 1.050 189 N HN 0.257 nan 8.380 nan 0.000 0.502 190 T N -0.489 113.919 114.554 -0.244 0.000 2.821 190 T HA 0.032 4.385 4.350 0.005 0.000 0.306 190 T C 0.516 175.209 174.700 -0.012 0.000 1.313 190 T CA -0.522 61.534 62.100 -0.073 0.000 1.012 190 T CB 2.414 71.330 68.868 0.080 0.000 1.298 190 T HN 0.055 nan 8.240 nan 0.000 0.502 191 D N 1.384 121.790 120.400 0.010 0.000 2.084 191 D HA -0.051 4.592 4.640 0.005 0.000 0.194 191 D C 0.728 177.024 176.300 -0.007 0.000 0.990 191 D CA 1.335 55.333 54.000 -0.004 0.000 0.826 191 D CB 0.139 40.936 40.800 -0.005 0.000 0.971 191 D HN 0.312 nan 8.370 nan 0.000 0.453 192 K N -0.053 120.345 120.400 -0.003 0.000 2.383 192 K HA 0.019 4.343 4.320 0.005 0.000 0.286 192 K C 0.419 177.007 176.600 -0.020 0.000 1.051 192 K CA -0.154 56.062 56.287 -0.118 0.000 0.974 192 K CB 0.554 32.853 32.500 -0.334 0.000 0.968 192 K HN -0.024 nan 8.250 nan 0.000 0.475 193 K N 2.626 123.003 120.400 -0.037 0.000 2.335 193 K HA 0.093 4.417 4.320 0.005 0.000 0.195 193 K C -0.142 176.524 176.600 0.110 0.000 1.058 193 K CA 0.736 57.070 56.287 0.077 0.000 0.988 193 K CB 0.593 33.115 32.500 0.037 0.000 0.880 193 K HN 0.616 nan 8.250 nan 0.000 0.513 194 E N 0.245 120.420 120.200 -0.042 0.000 2.183 194 E HA 0.380 4.733 4.350 0.005 0.000 0.271 194 E C -1.285 175.231 176.600 -0.140 0.000 0.919 194 E CA -0.645 55.762 56.400 0.012 0.000 0.781 194 E CB 1.491 31.183 29.700 -0.013 0.000 1.140 194 E HN -0.098 nan 8.360 nan 0.000 0.402 195 Y N 0.117 120.428 120.300 0.019 0.000 2.457 195 Y HA 0.452 5.006 4.550 0.005 0.000 0.343 195 Y C 0.057 175.962 175.900 0.009 0.000 0.994 195 Y CA -0.952 57.154 58.100 0.010 0.000 1.031 195 Y CB 1.905 40.368 38.460 0.005 0.000 1.246 195 Y HN 0.589 nan 8.280 nan 0.000 0.449 196 A N 4.164 127.068 122.820 0.139 0.000 2.351 196 A HA 0.400 4.723 4.320 0.005 0.000 0.257 196 A C -1.791 175.850 177.584 0.095 0.000 1.087 196 A CA -1.291 50.797 52.037 0.085 0.000 0.798 196 A CB 0.174 19.203 19.000 0.048 0.000 1.033 196 A HN 0.649 nan 8.150 nan 0.000 0.488 197 P HA -0.290 nan 4.420 nan 0.000 0.217 197 P C 1.610 178.934 177.300 0.040 0.000 1.162 197 P CA 2.873 66.002 63.100 0.048 0.000 0.901 197 P CB 0.110 31.826 31.700 0.027 0.000 0.793 198 A N -0.000 122.839 122.820 0.033 0.000 2.070 198 A HA -0.205 4.118 4.320 0.005 0.000 0.220 198 A C 1.907 179.511 177.584 0.034 0.000 1.159 198 A CA 1.718 53.770 52.037 0.024 0.000 0.656 198 A CB -1.069 17.942 19.000 0.017 0.000 0.800 198 A HN 0.464 nan 8.150 nan 0.000 0.453 199 E N -0.448 119.791 120.200 0.065 0.000 2.481 199 E HA 0.039 4.392 4.350 0.005 0.000 0.198 199 E C -0.213 176.445 176.600 0.096 0.000 1.027 199 E CA -0.329 56.127 56.400 0.093 0.000 0.900 199 E CB -0.181 29.597 29.700 0.130 0.000 0.993 199 E HN 0.403 nan 8.360 nan 0.000 0.482 200 D N 2.466 122.885 120.400 0.032 0.000 2.434 200 D HA -0.000 4.643 4.640 0.005 0.000 0.252 200 D C -1.446 174.730 176.300 -0.207 0.000 1.185 200 D CA -1.723 52.202 54.000 -0.124 0.000 0.886 200 D CB 1.486 42.257 40.800 -0.048 0.000 1.148 200 D HN -0.068 nan 8.370 nan 0.000 0.483 201 P HA -0.138 nan 4.420 nan 0.000 0.216 201 P C 1.264 178.449 177.300 -0.190 0.000 1.154 201 P CA 1.540 64.383 63.100 -0.429 0.000 0.865 201 P CB 0.121 31.274 31.700 -0.911 0.000 0.789 202 G N -0.751 107.970 108.800 -0.131 0.000 2.402 202 G HA2 -0.207 3.756 3.960 0.005 0.000 0.216 202 G HA3 -0.207 3.756 3.960 0.005 0.000 0.216 202 G C 1.627 176.514 174.900 -0.021 0.000 1.162 202 G CA 0.603 45.682 45.100 -0.036 0.000 0.777 202 G HN 0.165 nan 8.290 nan 0.000 0.539 203 V N 0.514 120.415 119.914 -0.022 0.000 2.307 203 V HA -0.158 3.966 4.120 0.005 0.000 0.245 203 V C 3.033 179.128 176.094 0.003 0.000 1.045 203 V CA 1.432 63.738 62.300 0.010 0.000 1.024 203 V CB -0.321 31.511 31.823 0.016 0.000 0.651 203 V HN 0.242 nan 8.190 nan 0.000 0.449 204 V N -0.322 119.581 119.914 -0.018 0.000 2.287 204 V HA -0.282 3.841 4.120 0.005 0.000 0.248 204 V C 2.676 178.780 176.094 0.016 0.000 1.053 204 V CA 2.409 64.705 62.300 -0.006 0.000 1.027 204 V CB -0.789 31.015 31.823 -0.031 0.000 0.646 204 V HN 0.626 nan 8.190 nan 0.000 0.447 205 S N -0.218 115.488 115.700 0.009 0.000 2.351 205 S HA -0.202 4.272 4.470 0.005 0.000 0.220 205 S C 1.996 176.628 174.600 0.054 0.000 1.035 205 S CA 2.193 60.418 58.200 0.041 0.000 1.031 205 S CB -0.317 62.908 63.200 0.042 0.000 0.928 205 S HN 0.321 nan 8.310 nan 0.000 0.433 206 V N 1.553 121.487 119.914 0.034 0.000 2.343 206 V HA -0.126 3.997 4.120 0.005 0.000 0.247 206 V C 2.688 178.826 176.094 0.074 0.000 1.051 206 V CA 2.139 64.460 62.300 0.035 0.000 1.036 206 V CB -1.079 30.759 31.823 0.026 0.000 0.654 206 V HN 0.506 nan 8.190 nan 0.000 0.451 207 S N -0.265 115.475 115.700 0.067 0.000 2.368 207 S HA -0.238 4.235 4.470 0.005 0.000 0.225 207 S C 1.916 176.618 174.600 0.169 0.000 1.030 207 S CA 1.743 60.000 58.200 0.095 0.000 0.999 207 S CB -0.301 62.931 63.200 0.053 0.000 0.844 207 S HN 0.722 nan 8.310 nan 0.000 0.459 208 E N 0.726 121.010 120.200 0.140 0.000 2.106 208 E HA -0.057 4.297 4.350 0.005 0.000 0.192 208 E C 1.983 178.742 176.600 0.265 0.000 0.984 208 E CA 0.881 57.386 56.400 0.174 0.000 0.806 208 E CB -0.262 29.503 29.700 0.109 0.000 0.750 208 E HN 0.472 nan 8.360 nan 0.000 0.458 209 I N 0.358 121.054 120.570 0.209 0.000 2.179 209 I HA -0.290 3.883 4.170 0.005 0.000 0.242 209 I C 2.408 178.571 176.117 0.075 0.000 1.088 209 I CA 1.159 62.532 61.300 0.123 0.000 1.357 209 I CB -0.284 37.661 38.000 -0.091 0.000 1.051 209 I HN 0.140 nan 8.210 nan 0.000 0.409 210 Y N 1.868 122.158 120.300 -0.017 0.000 2.097 210 Y HA -0.333 4.220 4.550 0.005 0.000 0.282 210 Y C 2.785 178.756 175.900 0.119 0.000 1.152 210 Y CA 1.726 59.838 58.100 0.020 0.000 1.136 210 Y CB -0.218 38.260 38.460 0.031 0.000 0.975 210 Y HN 0.142 nan 8.280 nan 0.000 0.498 211 Q N -0.685 119.277 119.800 0.271 0.000 2.061 211 Q HA -0.282 4.061 4.340 0.005 0.000 0.204 211 Q C 2.184 178.212 176.000 0.046 0.000 0.984 211 Q CA 2.185 58.068 55.803 0.133 0.000 0.846 211 Q CB -1.262 27.603 28.738 0.211 0.000 0.902 211 Q HN 0.731 nan 8.270 nan 0.000 0.421 212 Y N 0.196 120.605 120.300 0.181 0.000 2.165 212 Y HA -0.300 4.253 4.550 0.005 0.000 0.286 212 Y C 2.000 178.174 175.900 0.456 0.000 1.155 212 Y CA 1.497 59.816 58.100 0.366 0.000 1.164 212 Y CB -0.247 38.545 38.460 0.553 0.000 0.978 212 Y HN 0.042 nan 8.280 nan 0.000 0.513 213 Y N 0.613 121.034 120.300 0.202 0.000 2.133 213 Y HA -0.207 4.346 4.550 0.005 0.000 0.287 213 Y C 2.337 178.188 175.900 -0.082 0.000 1.134 213 Y CA 1.485 59.674 58.100 0.149 0.000 1.133 213 Y CB -0.635 37.857 38.460 0.054 0.000 0.987 213 Y HN 0.023 nan 8.280 nan 0.000 0.502 214 K N 0.257 120.562 120.400 -0.159 0.000 2.057 214 K HA -0.191 4.132 4.320 0.005 0.000 0.206 214 K C 2.007 178.271 176.600 -0.559 0.000 1.050 214 K CA 1.266 57.352 56.287 -0.335 0.000 0.935 214 K CB -0.616 31.633 32.500 -0.417 0.000 0.715 214 K HN 0.452 nan 8.250 nan 0.000 0.439 215 E N 0.381 120.029 120.200 -0.921 0.000 2.160 215 E HA -0.192 4.161 4.350 0.005 0.000 0.195 215 E C 0.570 176.680 176.600 -0.817 0.000 0.991 215 E CA 1.146 56.855 56.400 -1.151 0.000 0.810 215 E CB 0.036 29.151 29.700 -0.974 0.000 0.742 215 E HN 0.475 nan 8.360 nan 0.000 0.466 216 H N -1.857 116.937 119.070 -0.461 0.000 2.505 216 H HA 0.287 4.846 4.556 0.005 0.000 0.286 216 H C 0.728 175.705 175.328 -0.586 0.000 1.072 216 H CA 0.401 56.142 56.048 -0.513 0.000 1.141 216 H CB 1.168 30.548 29.762 -0.636 0.000 1.550 216 H HN 0.271 nan 8.280 nan 0.000 0.547 217 G N 0.471 109.076 108.800 -0.325 0.000 2.225 217 G HA2 -0.359 3.604 3.960 0.005 0.000 0.267 217 G HA3 -0.359 3.604 3.960 0.005 0.000 0.267 217 G C -0.468 174.271 174.900 -0.268 0.000 1.024 217 G CA -0.098 44.851 45.100 -0.252 0.000 0.784 217 G HN 0.353 nan 8.290 nan 0.000 0.507 218 Y N 0.326 120.528 120.300 -0.163 0.000 2.442 218 Y HA 0.302 4.855 4.550 0.005 0.000 0.330 218 Y C 1.704 177.503 175.900 -0.168 0.000 1.129 218 Y CA 0.125 58.090 58.100 -0.224 0.000 1.365 218 Y CB 0.666 38.850 38.460 -0.459 0.000 1.233 218 Y HN 0.338 nan 8.280 nan 0.000 0.529 219 E N 0.816 121.024 120.200 0.014 0.000 2.435 219 E HA -0.024 4.329 4.350 0.005 0.000 0.195 219 E C 0.035 176.580 176.600 -0.092 0.000 1.029 219 E CA 0.282 56.653 56.400 -0.049 0.000 0.865 219 E CB 0.075 29.734 29.700 -0.069 0.000 0.833 219 E HN 0.603 nan 8.360 nan 0.000 0.510 220 T N 2.062 116.578 114.554 -0.063 0.000 2.871 220 T HA 0.026 4.379 4.350 0.005 0.000 0.296 220 T C 0.270 174.996 174.700 0.043 0.000 0.998 220 T CA -0.076 61.995 62.100 -0.048 0.000 1.162 220 T CB 1.005 69.880 68.868 0.012 0.000 0.947 220 T HN -0.164 nan 8.240 nan 0.000 0.536 221 V N 5.101 124.961 119.914 -0.090 0.000 2.572 221 V HA 0.083 4.206 4.120 0.005 0.000 0.291 221 V C 0.513 176.654 176.094 0.079 0.000 1.039 221 V CA -0.345 61.943 62.300 -0.020 0.000 1.055 221 V CB 0.902 32.675 31.823 -0.083 0.000 0.969 221 V HN 0.653 nan 8.190 nan 0.000 0.482 222 V N 7.098 127.076 119.914 0.107 0.000 2.348 222 V HA 0.384 4.508 4.120 0.005 0.000 0.270 222 V C 0.037 176.188 176.094 0.095 0.000 1.037 222 V CA -0.201 62.144 62.300 0.076 0.000 0.872 222 V CB 1.127 33.005 31.823 0.092 0.000 1.002 222 V HN 0.903 nan 8.190 nan 0.000 0.464 223 M N 5.093 124.735 119.600 0.072 0.000 2.018 223 M HA 0.599 5.082 4.480 0.005 0.000 0.311 223 M C 0.482 176.821 176.300 0.065 0.000 0.928 223 M CA -0.359 54.990 55.300 0.081 0.000 0.911 223 M CB 0.830 33.481 32.600 0.085 0.000 1.447 223 M HN 0.735 nan 8.290 nan 0.000 0.407 224 G N 3.343 112.202 108.800 0.098 0.000 2.380 224 G HA2 0.526 4.489 3.960 0.005 0.000 0.242 224 G HA3 0.526 4.489 3.960 0.005 0.000 0.242 224 G C -0.687 174.240 174.900 0.046 0.000 1.298 224 G CA -0.086 45.069 45.100 0.091 0.000 0.878 224 G HN 0.883 nan 8.290 nan 0.000 0.542 225 A N 1.460 124.085 122.820 -0.323 0.000 2.527 225 A HA 0.871 5.194 4.320 0.005 0.000 0.293 225 A C 0.348 177.257 177.584 -1.126 0.000 1.117 225 A CA 0.139 51.842 52.037 -0.558 0.000 0.723 225 A CB 1.298 19.994 19.000 -0.506 0.000 1.313 225 A HN 2.486 nan 8.150 nan 0.000 0.411 226 S N -1.094 114.038 115.700 -0.946 0.000 3.393 226 S HA -0.061 4.412 4.470 0.005 0.000 0.655 226 S C -0.942 173.125 174.600 -0.888 0.000 0.634 226 S CA 0.504 58.237 58.200 -0.779 0.000 1.428 226 S CB -1.489 61.198 63.200 -0.854 0.000 0.998 226 S HN 1.351 nan 8.310 nan 0.000 0.915 227 F N 4.773 124.658 119.950 -0.108 0.000 2.563 227 F HA 0.670 5.200 4.527 0.005 0.000 0.316 227 F C 1.295 177.078 175.800 -0.028 0.000 1.076 227 F CA -1.050 56.913 58.000 -0.061 0.000 0.921 227 F CB 1.485 40.445 39.000 -0.067 0.000 1.209 227 F HN 0.376 nan 8.300 nan 0.000 0.462 228 R N 0.976 121.575 120.500 0.165 0.000 2.307 228 R HA 0.239 4.582 4.340 0.005 0.000 0.200 228 R C -0.711 175.647 176.300 0.097 0.000 0.893 228 R CA 0.082 56.245 56.100 0.104 0.000 1.042 228 R CB -0.245 30.103 30.300 0.080 0.000 1.059 228 R HN 0.891 nan 8.270 nan 0.000 0.530 229 N N -1.590 117.178 118.700 0.115 0.000 2.961 229 N HA 0.067 4.810 4.740 0.005 0.000 0.245 229 N C 0.550 176.079 175.510 0.032 0.000 1.404 229 N CA -0.693 52.395 53.050 0.063 0.000 0.880 229 N CB 0.372 38.893 38.487 0.056 0.000 1.461 229 N HN -0.112 nan 8.380 nan 0.000 0.510 230 I N -3.254 117.306 120.570 -0.016 0.000 2.830 230 I HA 0.196 4.369 4.170 0.005 0.000 0.263 230 I C 1.553 177.636 176.117 -0.058 0.000 1.230 230 I CA 1.078 62.335 61.300 -0.071 0.000 1.480 230 I CB -0.580 37.379 38.000 -0.069 0.000 1.095 230 I HN 0.674 nan 8.210 nan 0.000 0.455 231 G N 1.605 110.398 108.800 -0.011 0.000 2.418 231 G HA2 -0.215 3.748 3.960 0.005 0.000 0.217 231 G HA3 -0.215 3.748 3.960 0.005 0.000 0.217 231 G C 1.482 176.384 174.900 0.003 0.000 1.158 231 G CA 0.881 45.980 45.100 -0.001 0.000 0.771 231 G HN 0.567 nan 8.290 nan 0.000 0.545 232 E N 0.075 120.300 120.200 0.042 0.000 2.077 232 E HA -0.058 4.295 4.350 0.005 0.000 0.193 232 E C 2.505 179.117 176.600 0.019 0.000 0.989 232 E CA 0.605 57.065 56.400 0.101 0.000 0.800 232 E CB -0.146 29.719 29.700 0.275 0.000 0.746 232 E HN 0.491 nan 8.360 nan 0.000 0.452 233 I N 1.149 121.608 120.570 -0.186 0.000 2.142 233 I HA -0.300 3.873 4.170 0.005 0.000 0.240 233 I C 2.408 178.406 176.117 -0.198 0.000 1.078 233 I CA 1.151 62.203 61.300 -0.413 0.000 1.343 233 I CB -0.344 37.329 38.000 -0.546 0.000 1.046 233 I HN 0.118 nan 8.210 nan 0.000 0.405 234 L N 0.178 121.323 121.223 -0.130 0.000 2.046 234 L HA -0.215 4.128 4.340 0.005 0.000 0.208 234 L C 2.490 179.318 176.870 -0.072 0.000 1.077 234 L CA 1.232 56.023 54.840 -0.082 0.000 0.747 234 L CB -0.635 41.390 42.059 -0.056 0.000 0.896 234 L HN 0.214 nan 8.230 nan 0.000 0.432 235 E N 0.456 120.624 120.200 -0.053 0.000 2.333 235 E HA -0.124 4.229 4.350 0.005 0.000 0.198 235 E C 1.687 178.250 176.600 -0.061 0.000 1.007 235 E CA 0.882 57.256 56.400 -0.043 0.000 0.845 235 E CB -0.023 29.670 29.700 -0.012 0.000 0.766 235 E HN 0.432 nan 8.360 nan 0.000 0.507 236 L N -0.259 120.924 121.223 -0.066 0.000 2.700 236 L HA 0.386 4.730 4.340 0.005 0.000 0.234 236 L C 0.387 177.184 176.870 -0.122 0.000 1.156 236 L CA -0.372 54.417 54.840 -0.085 0.000 0.946 236 L CB 0.108 42.159 42.059 -0.013 0.000 1.216 236 L HN -0.025 nan 8.230 nan 0.000 0.493 237 A N 0.472 123.220 122.820 -0.119 0.000 2.545 237 A HA 0.402 4.725 4.320 0.005 0.000 0.253 237 A C 1.311 178.793 177.584 -0.170 0.000 1.074 237 A CA 1.040 53.015 52.037 -0.103 0.000 0.760 237 A CB -0.267 18.671 19.000 -0.105 0.000 1.005 237 A HN 0.609 nan 8.150 nan 0.000 0.506 238 G N 0.763 109.510 108.800 -0.087 0.000 2.336 238 G HA2 -0.172 3.791 3.960 0.005 0.000 0.194 238 G HA3 -0.172 3.791 3.960 0.005 0.000 0.194 238 G C 0.617 175.433 174.900 -0.140 0.000 0.999 238 G CA 0.021 45.058 45.100 -0.104 0.000 0.669 238 G HN 1.381 nan 8.290 nan 0.000 0.482 239 C N 1.919 121.107 119.300 -0.186 0.000 2.679 239 C HA 0.430 4.893 4.460 0.005 0.000 0.417 239 C C 2.103 177.135 174.990 0.070 0.000 1.302 239 C CA 0.781 59.716 59.018 -0.138 0.000 1.973 239 C CB -0.041 27.654 27.740 -0.075 0.000 2.715 239 C HN 0.526 nan 8.230 nan 0.000 0.628 240 D N 1.736 122.255 120.400 0.198 0.000 2.177 240 D HA -0.106 4.537 4.640 0.005 0.000 0.189 240 D C 0.896 177.261 176.300 0.108 0.000 1.002 240 D CA 1.743 55.843 54.000 0.167 0.000 0.845 240 D CB 0.012 40.909 40.800 0.162 0.000 0.960 240 D HN 0.679 nan 8.370 nan 0.000 0.447 241 R N -1.217 119.342 120.500 0.097 0.000 2.799 241 R HA 0.727 5.070 4.340 0.005 0.000 0.270 241 R C -0.976 175.370 176.300 0.076 0.000 1.010 241 R CA -0.765 55.381 56.100 0.078 0.000 0.916 241 R CB 2.044 32.395 30.300 0.084 0.000 1.228 241 R HN -0.072 nan 8.270 nan 0.000 0.469 242 L N 0.513 121.773 121.223 0.062 0.000 2.505 242 L HA 0.339 4.682 4.340 0.005 0.000 0.266 242 L C -0.678 176.239 176.870 0.078 0.000 0.954 242 L CA -0.660 54.233 54.840 0.088 0.000 0.852 242 L CB 2.536 44.589 42.059 -0.011 0.000 1.282 242 L HN 0.583 nan 8.230 nan 0.000 0.403 243 T N 4.610 119.246 114.554 0.136 0.000 2.744 243 T HA 0.693 5.046 4.350 0.005 0.000 0.291 243 T C -0.459 174.323 174.700 0.137 0.000 0.957 243 T CA -0.130 62.025 62.100 0.091 0.000 1.002 243 T CB -0.014 68.891 68.868 0.061 0.000 0.919 243 T HN 0.339 nan 8.240 nan 0.000 0.468 244 I N 3.922 124.519 120.570 0.045 0.000 2.530 244 I HA 0.591 4.764 4.170 0.005 0.000 0.297 244 I C 0.584 176.697 176.117 -0.007 0.000 1.011 244 I CA -1.429 59.884 61.300 0.021 0.000 1.107 244 I CB 1.879 39.800 38.000 -0.132 0.000 1.285 244 I HN 0.659 nan 8.210 nan 0.000 0.436 245 A N 6.419 129.251 122.820 0.019 0.000 2.407 245 A HA 0.381 4.704 4.320 0.005 0.000 0.248 245 A C -1.767 175.784 177.584 -0.054 0.000 1.082 245 A CA -1.070 50.970 52.037 0.004 0.000 0.785 245 A CB -0.104 18.914 19.000 0.030 0.000 1.020 245 A HN 0.580 nan 8.150 nan 0.000 0.489 246 P HA -0.266 nan 4.420 nan 0.000 0.216 246 P C 1.674 178.935 177.300 -0.065 0.000 1.154 246 P CA 2.621 65.698 63.100 -0.039 0.000 0.865 246 P CB 0.133 31.890 31.700 0.095 0.000 0.789 247 A N -0.980 121.830 122.820 -0.017 0.000 1.908 247 A HA -0.180 4.143 4.320 0.005 0.000 0.218 247 A C 2.197 179.753 177.584 -0.046 0.000 1.181 247 A CA 1.572 53.604 52.037 -0.007 0.000 0.627 247 A CB -1.582 17.425 19.000 0.012 0.000 0.818 247 A HN 0.145 nan 8.150 nan 0.000 0.445 248 L N -1.259 119.921 121.223 -0.072 0.000 2.179 248 L HA -0.069 4.274 4.340 0.005 0.000 0.208 248 L C 2.367 179.129 176.870 -0.180 0.000 1.096 248 L CA 0.173 54.955 54.840 -0.097 0.000 0.779 248 L CB -0.380 41.632 42.059 -0.080 0.000 0.922 248 L HN 0.273 nan 8.230 nan 0.000 0.443 249 L N 0.471 121.516 121.223 -0.297 0.000 2.046 249 L HA -0.228 4.115 4.340 0.005 0.000 0.208 249 L C 2.563 179.157 176.870 -0.461 0.000 1.077 249 L CA 1.754 56.272 54.840 -0.537 0.000 0.747 249 L CB -0.818 40.623 42.059 -1.029 0.000 0.896 249 L HN 0.199 nan 8.230 nan 0.000 0.432 250 K N -0.489 119.737 120.400 -0.289 0.000 2.057 250 K HA -0.196 4.127 4.320 0.005 0.000 0.207 250 K C 1.932 178.533 176.600 0.002 0.000 1.049 250 K CA 1.547 57.847 56.287 0.023 0.000 0.931 250 K CB -0.017 32.550 32.500 0.111 0.000 0.714 250 K HN 0.376 nan 8.250 nan 0.000 0.440 251 E N 0.572 120.748 120.200 -0.040 0.000 2.077 251 E HA -0.199 4.154 4.350 0.005 0.000 0.193 251 E C 2.117 178.697 176.600 -0.035 0.000 0.989 251 E CA 1.313 57.697 56.400 -0.028 0.000 0.800 251 E CB -0.086 29.593 29.700 -0.035 0.000 0.746 251 E HN 0.317 nan 8.360 nan 0.000 0.452 252 L N 0.415 121.596 121.223 -0.069 0.000 2.046 252 L HA -0.176 4.167 4.340 0.005 0.000 0.208 252 L C 2.570 179.426 176.870 -0.024 0.000 1.077 252 L CA 1.020 55.823 54.840 -0.062 0.000 0.747 252 L CB -0.436 41.562 42.059 -0.103 0.000 0.896 252 L HN 0.141 nan 8.230 nan 0.000 0.432 253 A N -0.346 122.474 122.820 -0.001 0.000 2.015 253 A HA -0.167 4.156 4.320 0.005 0.000 0.219 253 A C 2.005 179.615 177.584 0.042 0.000 1.163 253 A CA 1.325 53.393 52.037 0.052 0.000 0.646 253 A CB -0.296 18.795 19.000 0.152 0.000 0.806 253 A HN 0.474 nan 8.150 nan 0.000 0.448 254 E N 0.474 120.693 120.200 0.032 0.000 2.479 254 E HA 0.041 4.394 4.350 0.005 0.000 0.193 254 E C -0.102 176.506 176.600 0.013 0.000 1.049 254 E CA 0.286 56.701 56.400 0.025 0.000 0.870 254 E CB 0.156 29.872 29.700 0.028 0.000 0.944 254 E HN 0.621 nan 8.360 nan 0.000 0.492 255 S N 1.289 116.993 115.700 0.006 0.000 2.429 255 S HA 0.287 4.760 4.470 0.005 0.000 0.302 255 S C -0.023 174.579 174.600 0.002 0.000 1.115 255 S CA -0.943 57.258 58.200 0.001 0.000 1.095 255 S CB 1.801 64.997 63.200 -0.006 0.000 0.987 255 S HN -0.082 nan 8.310 nan 0.000 0.474 256 E N 1.514 121.716 120.200 0.004 0.000 2.374 256 E HA 0.628 4.981 4.350 0.005 0.000 0.260 256 E C 0.589 177.191 176.600 0.004 0.000 1.101 256 E CA 0.320 56.722 56.400 0.004 0.000 0.907 256 E CB 1.200 30.903 29.700 0.005 0.000 1.014 256 E HN 1.203 nan 8.360 nan 0.000 0.427 257 G N -0.262 108.541 108.800 0.006 0.000 2.841 257 G HA2 0.247 4.211 3.960 0.005 0.000 0.684 257 G HA3 0.247 4.211 3.960 0.005 0.000 0.684 257 G C -0.727 174.181 174.900 0.013 0.000 1.273 257 G CA -0.457 44.648 45.100 0.008 0.000 0.811 257 G HN 0.592 nan 8.290 nan 0.000 0.631 258 A N 1.514 124.346 122.820 0.020 0.000 2.286 258 A HA 0.934 5.257 4.320 0.005 0.000 0.286 258 A C 0.754 178.368 177.584 0.050 0.000 1.097 258 A CA 0.020 52.079 52.037 0.035 0.000 0.821 258 A CB 0.500 19.522 19.000 0.037 0.000 1.076 258 A HN 2.098 nan 8.150 nan 0.000 0.490 259 I N -1.601 119.023 120.570 0.091 0.000 2.957 259 I HA 0.722 4.895 4.170 0.005 0.000 0.310 259 I C -0.284 175.908 176.117 0.126 0.000 1.063 259 I CA -0.913 60.438 61.300 0.085 0.000 1.033 259 I CB 2.135 40.180 38.000 0.075 0.000 1.230 259 I HN 0.828 nan 8.210 nan 0.000 0.447 260 E N 3.100 123.301 120.200 0.001 0.000 2.222 260 E HA 0.404 4.757 4.350 0.005 0.000 0.272 260 E C -0.758 175.625 176.600 -0.361 0.000 0.982 260 E CA -1.050 55.283 56.400 -0.112 0.000 0.842 260 E CB 1.917 31.571 29.700 -0.077 0.000 1.144 260 E HN 0.619 nan 8.360 nan 0.000 0.397 261 R N 1.505 121.578 120.500 -0.711 0.000 2.489 261 R HA 0.028 4.371 4.340 0.005 0.000 0.287 261 R C 0.321 176.407 176.300 -0.358 0.000 1.053 261 R CA -0.045 55.573 56.100 -0.803 0.000 1.036 261 R CB 0.524 30.293 30.300 -0.885 0.000 0.966 261 R HN 0.536 nan 8.270 nan 0.000 0.432 262 K N 3.883 124.118 120.400 -0.275 0.000 2.287 262 K HA 0.152 4.476 4.320 0.005 0.000 0.199 262 K C 0.302 176.812 176.600 -0.150 0.000 1.061 262 K CA 0.592 56.777 56.287 -0.170 0.000 0.976 262 K CB 0.357 32.777 32.500 -0.133 0.000 0.898 262 K HN 0.514 nan 8.250 nan 0.000 0.492 263 L N 2.325 123.419 121.223 -0.216 0.000 2.257 263 L HA 0.249 4.592 4.340 0.005 0.000 0.290 263 L C -0.486 176.293 176.870 -0.152 0.000 1.044 263 L CA -0.237 54.439 54.840 -0.273 0.000 0.810 263 L CB 1.417 43.093 42.059 -0.638 0.000 1.193 263 L HN -0.044 nan 8.230 nan 0.000 0.425 264 S N 1.953 117.706 115.700 0.087 0.000 2.550 264 S HA 0.493 4.966 4.470 0.005 0.000 0.270 264 S C -1.725 173.082 174.600 0.345 0.000 1.145 264 S CA -0.652 57.688 58.200 0.232 0.000 0.852 264 S CB 2.097 65.346 63.200 0.081 0.000 1.119 264 S HN 0.407 nan 8.310 nan 0.000 0.465 265 Y N 1.818 122.233 120.300 0.191 0.000 2.349 265 Y HA 0.430 4.983 4.550 0.005 0.000 0.324 265 Y C 0.878 176.808 175.900 0.049 0.000 1.005 265 Y CA -0.649 57.511 58.100 0.099 0.000 1.240 265 Y CB 1.217 39.703 38.460 0.044 0.000 1.117 265 Y HN 0.788 nan 8.280 nan 0.000 0.463 266 T N 0.649 114.915 114.554 -0.481 0.000 3.060 266 T HA 0.346 4.699 4.350 0.005 0.000 0.249 266 T C 0.991 175.391 174.700 -0.499 0.000 1.079 266 T CA 0.362 62.245 62.100 -0.362 0.000 1.013 266 T CB -0.022 68.733 68.868 -0.188 0.000 0.975 266 T HN 0.706 nan 8.240 nan 0.000 0.518 267 G N 0.696 108.912 108.800 -0.974 0.000 2.570 267 G HA2 0.465 4.428 3.960 0.005 0.000 0.276 267 G HA3 0.465 4.428 3.960 0.005 0.000 0.276 267 G C -0.518 174.193 174.900 -0.315 0.000 1.346 267 G CA -0.708 44.030 45.100 -0.603 0.000 1.034 267 G HN 0.475 nan 8.290 nan 0.000 0.512 268 E N -1.661 118.497 120.200 -0.070 0.000 2.283 268 E HA 0.364 4.717 4.350 0.005 0.000 0.267 268 E C -0.288 176.381 176.600 0.115 0.000 1.045 268 E CA -0.694 55.718 56.400 0.021 0.000 0.884 268 E CB 1.877 31.572 29.700 -0.010 0.000 1.106 268 E HN 0.111 nan 8.360 nan 0.000 0.408 269 V N 2.449 122.392 119.914 0.048 0.000 2.715 269 V HA 0.027 4.150 4.120 0.005 0.000 0.299 269 V C 0.175 176.213 176.094 -0.094 0.000 1.054 269 V CA 0.421 62.697 62.300 -0.039 0.000 1.077 269 V CB 0.565 32.344 31.823 -0.074 0.000 0.972 269 V HN 0.560 nan 8.190 nan 0.000 0.484 270 K N 2.586 122.861 120.400 -0.208 0.000 2.238 270 K HA 0.763 5.086 4.320 0.005 0.000 0.239 270 K C -0.192 176.339 176.600 -0.114 0.000 0.987 270 K CA -0.663 55.518 56.287 -0.177 0.000 0.857 270 K CB 1.667 34.008 32.500 -0.265 0.000 1.154 270 K HN 0.770 nan 8.250 nan 0.000 0.439 271 A N 1.886 124.691 122.820 -0.025 0.000 2.511 271 A HA 0.100 4.423 4.320 0.005 0.000 0.242 271 A C -0.207 177.444 177.584 0.112 0.000 1.069 271 A CA 0.058 52.105 52.037 0.017 0.000 0.763 271 A CB 0.014 19.025 19.000 0.019 0.000 1.001 271 A HN 0.639 nan 8.150 nan 0.000 0.498 272 R N 2.542 123.066 120.500 0.040 0.000 2.490 272 R HA 0.372 4.715 4.340 0.005 0.000 0.280 272 R C -1.807 174.519 176.300 0.044 0.000 1.077 272 R CA -1.138 54.972 56.100 0.016 0.000 1.065 272 R CB 0.179 30.437 30.300 -0.070 0.000 1.003 272 R HN 0.698 nan 8.270 nan 0.000 0.470 273 P HA 0.163 nan 4.420 nan 0.000 0.289 273 P C -0.820 176.529 177.300 0.081 0.000 1.299 273 P CA -0.531 62.618 63.100 0.080 0.000 0.766 273 P CB 0.460 32.227 31.700 0.110 0.000 1.226 274 A N 0.334 123.202 122.820 0.080 0.000 2.366 274 A HA 0.223 4.546 4.320 0.005 0.000 0.249 274 A C 0.550 178.188 177.584 0.090 0.000 1.084 274 A CA -0.397 51.684 52.037 0.074 0.000 0.794 274 A CB -0.193 18.846 19.000 0.065 0.000 1.034 274 A HN 0.446 nan 8.150 nan 0.000 0.491 275 R N 0.287 120.838 120.500 0.085 0.000 2.590 275 R HA 0.195 4.539 4.340 0.005 0.000 0.274 275 R C -0.045 176.326 176.300 0.118 0.000 1.061 275 R CA -0.043 56.115 56.100 0.097 0.000 1.081 275 R CB 0.472 30.822 30.300 0.085 0.000 0.984 275 R HN 0.713 nan 8.270 nan 0.000 0.448 276 I N 2.365 123.022 120.570 0.145 0.000 2.529 276 I HA -0.008 4.165 4.170 0.005 0.000 0.284 276 I C 0.731 176.976 176.117 0.212 0.000 1.082 276 I CA 0.222 61.626 61.300 0.174 0.000 1.406 276 I CB 0.967 39.093 38.000 0.211 0.000 1.405 276 I HN 0.729 nan 8.210 nan 0.000 0.548 277 T N 1.878 116.512 114.554 0.133 0.000 2.862 277 T HA 0.195 4.548 4.350 0.005 0.000 0.276 277 T C 0.912 175.508 174.700 -0.173 0.000 0.974 277 T CA -0.494 61.647 62.100 0.069 0.000 0.966 277 T CB 1.432 70.314 68.868 0.024 0.000 1.072 277 T HN 0.761 nan 8.240 nan 0.000 0.538 278 E N 0.379 120.281 120.200 -0.496 0.000 2.058 278 E HA -0.167 4.186 4.350 0.005 0.000 0.194 278 E C 2.140 178.470 176.600 -0.450 0.000 0.997 278 E CA 1.528 57.255 56.400 -1.122 0.000 0.801 278 E CB -0.302 28.789 29.700 -1.015 0.000 0.746 278 E HN 0.680 nan 8.360 nan 0.000 0.450 279 S N 0.759 116.333 115.700 -0.212 0.000 2.359 279 S HA -0.198 4.275 4.470 0.005 0.000 0.224 279 S C 1.734 176.354 174.600 0.033 0.000 1.035 279 S CA 1.600 59.761 58.200 -0.066 0.000 1.018 279 S CB -0.309 62.867 63.200 -0.042 0.000 0.876 279 S HN 0.368 nan 8.310 nan 0.000 0.448 280 E N 0.311 120.537 120.200 0.044 0.000 2.072 280 E HA -0.124 4.229 4.350 0.005 0.000 0.191 280 E C 1.833 178.532 176.600 0.165 0.000 0.985 280 E CA 1.031 57.512 56.400 0.135 0.000 0.801 280 E CB -0.280 29.490 29.700 0.117 0.000 0.750 280 E HN 0.563 nan 8.360 nan 0.000 0.452 281 F N 1.843 121.765 119.950 -0.046 0.000 2.102 281 F HA -0.189 4.341 4.527 0.005 0.000 0.298 281 F C 1.936 177.742 175.800 0.010 0.000 1.105 281 F CA 1.370 59.361 58.000 -0.016 0.000 1.239 281 F CB -0.188 38.748 39.000 -0.107 0.000 0.991 281 F HN -0.108 nan 8.300 nan 0.000 0.474 282 L N -0.527 120.673 121.223 -0.037 0.000 2.046 282 L HA -0.265 4.079 4.340 0.005 0.000 0.208 282 L C 2.583 179.396 176.870 -0.095 0.000 1.077 282 L CA 1.657 56.441 54.840 -0.095 0.000 0.747 282 L CB -1.072 40.995 42.059 0.013 0.000 0.896 282 L HN 0.523 nan 8.230 nan 0.000 0.432 283 W N 1.317 122.551 121.300 -0.109 0.000 2.333 283 W HA -0.247 4.417 4.660 0.005 0.000 0.316 283 W C 2.351 178.809 176.519 -0.102 0.000 1.215 283 W CA 1.788 59.082 57.345 -0.086 0.000 1.278 283 W CB -0.254 29.172 29.460 -0.057 0.000 1.154 283 W HN 0.267 nan 8.180 nan 0.000 0.486 284 Q N -1.040 118.647 119.800 -0.188 0.000 2.079 284 Q HA -0.290 4.053 4.340 0.005 0.000 0.200 284 Q C 2.116 177.929 176.000 -0.312 0.000 0.974 284 Q CA 2.065 57.734 55.803 -0.223 0.000 0.840 284 Q CB -0.688 28.052 28.738 0.003 0.000 0.898 284 Q HN 0.436 nan 8.270 nan 0.000 0.430 285 H N 1.113 119.895 119.070 -0.481 0.000 2.353 285 H HA -0.026 4.533 4.556 0.005 0.000 0.300 285 H C 1.550 176.641 175.328 -0.394 0.000 1.090 285 H CA 1.521 57.277 56.048 -0.487 0.000 1.327 285 H CB 0.103 29.402 29.762 -0.772 0.000 1.383 285 H HN 0.152 nan 8.280 nan 0.000 0.508 286 N N 0.208 118.637 118.700 -0.452 0.000 2.550 286 N HA -0.097 4.646 4.740 0.005 0.000 0.186 286 N C 1.180 176.373 175.510 -0.528 0.000 1.110 286 N CA 0.366 53.138 53.050 -0.463 0.000 0.912 286 N CB 0.113 38.404 38.487 -0.327 0.000 0.968 286 N HN 0.536 nan 8.380 nan 0.000 0.448 287 Q N 0.427 119.868 119.800 -0.599 0.000 2.369 287 Q HA -0.035 4.308 4.340 0.005 0.000 0.206 287 Q C -0.123 175.656 176.000 -0.368 0.000 0.963 287 Q CA 0.614 56.103 55.803 -0.524 0.000 0.894 287 Q CB -0.018 28.421 28.738 -0.499 0.000 0.965 287 Q HN 0.231 nan 8.270 nan 0.000 0.475 288 D N 0.250 120.404 120.400 -0.411 0.000 2.443 288 D HA 0.145 4.788 4.640 0.005 0.000 0.221 288 D C -1.942 174.069 176.300 -0.483 0.000 1.097 288 D CA -2.248 51.516 54.000 -0.395 0.000 0.865 288 D CB 1.590 42.163 40.800 -0.378 0.000 1.034 288 D HN -0.133 nan 8.370 nan 0.000 0.511 289 P HA -0.177 nan 4.420 nan 0.000 0.216 289 P C 1.675 178.524 177.300 -0.751 0.000 1.153 289 P CA 0.901 63.754 63.100 -0.413 0.000 0.858 289 P CB 0.111 31.697 31.700 -0.191 0.000 0.789 290 M N -0.258 118.526 119.600 -1.360 0.000 2.086 290 M HA -0.126 4.357 4.480 0.005 0.000 0.261 290 M C 1.932 177.605 176.300 -1.045 0.000 1.067 290 M CA 2.371 56.481 55.300 -1.983 0.000 1.116 290 M CB -1.278 30.226 32.600 -1.827 0.000 1.348 290 M HN -0.108 nan 8.290 nan 0.000 0.407 291 A N -0.138 122.259 122.820 -0.704 0.000 1.902 291 A HA -0.106 4.217 4.320 0.005 0.000 0.217 291 A C 2.228 179.527 177.584 -0.477 0.000 1.181 291 A CA 1.989 53.736 52.037 -0.485 0.000 0.623 291 A CB -1.158 17.604 19.000 -0.396 0.000 0.818 291 A HN 0.418 nan 8.150 nan 0.000 0.443 292 V N 0.634 120.220 119.914 -0.545 0.000 2.255 292 V HA -0.278 3.845 4.120 0.005 0.000 0.247 292 V C 2.261 178.227 176.094 -0.214 0.000 1.051 292 V CA 2.442 64.547 62.300 -0.326 0.000 1.018 292 V CB -0.871 30.768 31.823 -0.306 0.000 0.641 292 V HN 0.513 nan 8.190 nan 0.000 0.445 293 D N -0.175 120.060 120.400 -0.274 0.000 2.078 293 D HA -0.122 4.521 4.640 0.005 0.000 0.193 293 D C 2.290 178.442 176.300 -0.247 0.000 0.990 293 D CA 1.046 54.945 54.000 -0.169 0.000 0.827 293 D CB -0.339 40.455 40.800 -0.010 0.000 0.975 293 D HN 0.241 nan 8.370 nan 0.000 0.451 294 K N 0.412 120.512 120.400 -0.499 0.000 2.063 294 K HA -0.114 4.209 4.320 0.005 0.000 0.208 294 K C 2.125 178.366 176.600 -0.599 0.000 1.048 294 K CA 0.307 56.132 56.287 -0.770 0.000 0.928 294 K CB -0.758 30.769 32.500 -1.623 0.000 0.713 294 K HN 0.161 nan 8.250 nan 0.000 0.442 295 L N 1.108 122.111 121.223 -0.367 0.000 1.994 295 L HA -0.103 4.240 4.340 0.005 0.000 0.208 295 L C 2.225 179.094 176.870 -0.002 0.000 1.071 295 L CA 2.210 57.063 54.840 0.022 0.000 0.745 295 L CB -1.042 41.135 42.059 0.197 0.000 0.892 295 L HN 0.154 nan 8.230 nan 0.000 0.431 296 A N -0.803 122.025 122.820 0.015 0.000 1.908 296 A HA -0.289 4.034 4.320 0.005 0.000 0.218 296 A C 2.349 179.934 177.584 0.001 0.000 1.181 296 A CA 1.936 54.009 52.037 0.060 0.000 0.627 296 A CB -0.837 18.196 19.000 0.054 0.000 0.818 296 A HN 0.673 nan 8.150 nan 0.000 0.445 297 E N -0.554 119.609 120.200 -0.062 0.000 2.072 297 E HA -0.106 4.247 4.350 0.005 0.000 0.191 297 E C 2.085 178.616 176.600 -0.116 0.000 0.985 297 E CA 1.056 57.412 56.400 -0.072 0.000 0.801 297 E CB -0.468 29.180 29.700 -0.086 0.000 0.750 297 E HN 0.492 nan 8.360 nan 0.000 0.452 298 G N 1.407 110.102 108.800 -0.175 0.000 2.440 298 G HA2 -0.243 3.720 3.960 0.005 0.000 0.218 298 G HA3 -0.243 3.720 3.960 0.005 0.000 0.218 298 G C 1.608 176.275 174.900 -0.390 0.000 1.154 298 G CA 0.945 45.842 45.100 -0.339 0.000 0.767 298 G HN 0.266 nan 8.290 nan 0.000 0.552 299 I N -0.033 120.435 120.570 -0.170 0.000 2.226 299 I HA -0.150 4.023 4.170 0.005 0.000 0.245 299 I C 3.058 179.185 176.117 0.016 0.000 1.100 299 I CA 0.913 62.181 61.300 -0.054 0.000 1.374 299 I CB -0.237 37.745 38.000 -0.030 0.000 1.057 299 I HN 0.096 nan 8.210 nan 0.000 0.413 300 R N 0.967 121.473 120.500 0.011 0.000 2.080 300 R HA -0.184 4.159 4.340 0.005 0.000 0.236 300 R C 2.360 178.690 176.300 0.051 0.000 1.137 300 R CA 1.543 57.669 56.100 0.042 0.000 0.943 300 R CB -0.273 30.045 30.300 0.030 0.000 0.846 300 R HN 0.348 nan 8.270 nan 0.000 0.431 301 K N -0.272 120.133 120.400 0.008 0.000 2.032 301 K HA -0.138 4.185 4.320 0.005 0.000 0.209 301 K C 2.008 178.732 176.600 0.206 0.000 1.048 301 K CA 1.346 57.667 56.287 0.055 0.000 0.927 301 K CB -0.208 32.285 32.500 -0.011 0.000 0.712 301 K HN 0.059 nan 8.250 nan 0.000 0.441 302 F N 1.047 121.024 119.950 0.046 0.000 2.171 302 F HA -0.115 4.416 4.527 0.006 0.000 0.300 302 F C 2.505 178.325 175.800 0.034 0.000 1.090 302 F CA 0.708 58.733 58.000 0.041 0.000 1.293 302 F CB -1.146 37.874 39.000 0.034 0.000 1.013 302 F HN 0.036 nan 8.300 nan 0.000 0.486 303 A N 0.311 123.266 122.820 0.224 0.000 1.898 303 A HA -0.134 4.189 4.320 0.005 0.000 0.216 303 A C 2.356 180.005 177.584 0.107 0.000 1.181 303 A CA 1.416 53.534 52.037 0.135 0.000 0.620 303 A CB -1.005 18.059 19.000 0.107 0.000 0.819 303 A HN 0.325 nan 8.150 nan 0.000 0.442 304 I N -0.001 120.634 120.570 0.108 0.000 2.179 304 I HA -0.251 3.922 4.170 0.005 0.000 0.242 304 I C 1.795 177.963 176.117 0.085 0.000 1.088 304 I CA 1.553 62.904 61.300 0.085 0.000 1.357 304 I CB -0.474 37.573 38.000 0.079 0.000 1.051 304 I HN 0.242 nan 8.210 nan 0.000 0.409 305 D N 0.191 120.658 120.400 0.112 0.000 2.178 305 D HA -0.223 4.420 4.640 0.005 0.000 0.201 305 D C 2.073 178.409 176.300 0.060 0.000 0.980 305 D CA 1.075 55.130 54.000 0.091 0.000 0.842 305 D CB -0.213 40.658 40.800 0.118 0.000 0.948 305 D HN 0.287 nan 8.370 nan 0.000 0.472 306 Q N 1.065 120.902 119.800 0.060 0.000 2.050 306 Q HA -0.151 4.192 4.340 0.005 0.000 0.202 306 Q C 1.764 177.786 176.000 0.037 0.000 0.980 306 Q CA 1.520 57.345 55.803 0.036 0.000 0.840 306 Q CB -0.086 28.676 28.738 0.040 0.000 0.898 306 Q HN 0.296 nan 8.270 nan 0.000 0.424 307 E N -0.253 119.974 120.200 0.045 0.000 2.110 307 E HA -0.164 4.189 4.350 0.005 0.000 0.193 307 E C 1.937 178.559 176.600 0.036 0.000 0.988 307 E CA 1.158 57.582 56.400 0.039 0.000 0.804 307 E CB -0.002 29.723 29.700 0.042 0.000 0.745 307 E HN 0.278 nan 8.360 nan 0.000 0.458 308 K N 0.561 120.985 120.400 0.040 0.000 2.097 308 K HA -0.105 4.218 4.320 0.005 0.000 0.206 308 K C 2.209 178.828 176.600 0.032 0.000 1.049 308 K CA 0.703 57.012 56.287 0.037 0.000 0.933 308 K CB -0.100 32.425 32.500 0.042 0.000 0.717 308 K HN 0.159 nan 8.250 nan 0.000 0.442 309 L N 1.365 122.606 121.223 0.031 0.000 2.027 309 L HA -0.209 4.134 4.340 0.005 0.000 0.206 309 L C 2.073 178.957 176.870 0.024 0.000 1.074 309 L CA 1.618 56.473 54.840 0.026 0.000 0.745 309 L CB -0.190 41.881 42.059 0.018 0.000 0.898 309 L HN 0.273 nan 8.230 nan 0.000 0.433 310 E N -0.483 119.731 120.200 0.024 0.000 2.118 310 E HA -0.258 4.096 4.350 0.005 0.000 0.195 310 E C 2.124 178.738 176.600 0.024 0.000 0.992 310 E CA 0.844 57.258 56.400 0.024 0.000 0.804 310 E CB 0.060 29.775 29.700 0.024 0.000 0.741 310 E HN 0.245 nan 8.360 nan 0.000 0.458 311 K N 0.887 121.302 120.400 0.025 0.000 1.991 311 K HA -0.166 4.158 4.320 0.005 0.000 0.212 311 K C 2.106 178.719 176.600 0.023 0.000 1.049 311 K CA 1.265 57.566 56.287 0.023 0.000 0.932 311 K CB -0.478 32.037 32.500 0.025 0.000 0.717 311 K HN 0.178 nan 8.250 nan 0.000 0.441 312 M N 0.486 120.101 119.600 0.024 0.000 2.082 312 M HA -0.226 4.257 4.480 0.005 0.000 0.258 312 M C 1.885 178.200 176.300 0.024 0.000 1.071 312 M CA 1.664 56.978 55.300 0.024 0.000 1.103 312 M CB -0.117 32.499 32.600 0.027 0.000 1.307 312 M HN 0.008 nan 8.290 nan 0.000 0.409 313 I N 0.547 121.131 120.570 0.024 0.000 2.208 313 I HA -0.208 3.965 4.170 0.005 0.000 0.245 313 I C 2.666 178.797 176.117 0.023 0.000 1.097 313 I CA 1.751 63.066 61.300 0.025 0.000 1.363 313 I CB -2.341 35.675 38.000 0.026 0.000 1.051 313 I HN 0.478 nan 8.210 nan 0.000 0.413 314 G N 0.886 109.699 108.800 0.021 0.000 2.440 314 G HA2 -0.253 3.710 3.960 0.005 0.000 0.218 314 G HA3 -0.253 3.710 3.960 0.005 0.000 0.218 314 G C 1.192 176.102 174.900 0.017 0.000 1.154 314 G CA 0.820 45.931 45.100 0.018 0.000 0.767 314 G HN 0.347 nan 8.290 nan 0.000 0.552 315 D N 0.170 120.581 120.400 0.017 0.000 2.350 315 D HA -0.001 4.642 4.640 0.005 0.000 0.216 315 D C 2.136 178.445 176.300 0.016 0.000 0.968 315 D CA 0.393 54.402 54.000 0.016 0.000 0.894 315 D CB 0.077 40.887 40.800 0.016 0.000 0.909 315 D HN 0.346 nan 8.370 nan 0.000 0.520 316 L N -0.241 120.992 121.223 0.018 0.000 2.640 316 L HA 0.205 4.549 4.340 0.005 0.000 0.230 316 L C 0.863 177.743 176.870 0.016 0.000 1.123 316 L CA -0.048 54.803 54.840 0.018 0.000 0.900 316 L CB 0.298 42.370 42.059 0.022 0.000 1.146 316 L HN -0.118 nan 8.230 nan 0.000 0.484 317 L N 0.000 121.232 121.223 0.014 0.000 2.949 317 L HA 0.000 4.343 4.340 0.005 0.000 0.249 317 L CA 0.000 54.846 54.840 0.011 0.000 0.813 317 L CB 0.000 42.065 42.059 0.010 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502