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 1zds_1_A DATA FIRST_RESID 5 DATA SEQUENCE TAAEIAALPR QKVELVDPPF VHAHSQVAEG GPKVVEFTMV IEEKKIVIDD DATA SEQUENCE AGTEVHAMAF NGTVPGPLMV VHQDDYLELT LINPETNTLM HNIDFHAATG DATA SEQUENCE ALGGGGLTEI NPGEKTILRF KATKPGVFVY HCAPPGMVPW HVVSGGNGAI DATA SEQUENCE MVLPREGLHD GKGKALTYDK IYYVGEQDFY VPRDENGKYK KYEAPGDAYE DATA SEQUENCE DTVKVMRTLT PTHVVFNGAV GALTGDKAMT AAVGEKVLIV HSQANRDTRP DATA SEQUENCE HLIGGHGDYV WATGKFNTPP DVDQETWFIP GGAAGAAFYT FQQPGIYAYV DATA SEQUENCE NHNLIEAFEL GAAAHFKVTG EWNDDLMTSV LAPSG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.698 174.700 -0.004 0.000 1.109 5 T CA 0.000 62.104 62.100 0.006 0.000 1.349 5 T CB 0.000 68.869 68.868 0.001 0.000 0.612 6 A N 0.577 123.391 122.820 -0.009 0.000 1.902 6 A HA 0.379 4.701 4.320 0.003 0.000 0.217 6 A C 2.603 180.168 177.584 -0.032 0.000 1.181 6 A CA 2.470 54.494 52.037 -0.021 0.000 0.623 6 A CB -1.560 17.429 19.000 -0.017 0.000 0.818 6 A HN 1.640 nan 8.150 nan 0.000 0.443 7 A N -0.161 122.645 122.820 -0.025 0.000 1.902 7 A HA -0.180 4.142 4.320 0.003 0.000 0.217 7 A C 1.909 179.473 177.584 -0.034 0.000 1.181 7 A CA 1.708 53.728 52.037 -0.028 0.000 0.623 7 A CB -0.557 18.431 19.000 -0.020 0.000 0.818 7 A HN 0.637 nan 8.150 nan 0.000 0.443 8 E N -0.369 119.815 120.200 -0.026 0.000 2.077 8 E HA -0.156 4.196 4.350 0.003 0.000 0.193 8 E C 1.851 178.424 176.600 -0.046 0.000 0.989 8 E CA 1.314 57.700 56.400 -0.024 0.000 0.800 8 E CB -0.291 29.406 29.700 -0.005 0.000 0.746 8 E HN 0.719 nan 8.360 nan 0.000 0.452 9 I N 0.956 121.485 120.570 -0.068 0.000 2.252 9 I HA -0.223 3.949 4.170 0.003 0.000 0.245 9 I C 2.484 178.496 176.117 -0.175 0.000 1.102 9 I CA 0.889 62.097 61.300 -0.153 0.000 1.385 9 I CB -0.233 37.659 38.000 -0.180 0.000 1.064 9 I HN 0.069 nan 8.210 nan 0.000 0.414 10 A N 0.600 123.348 122.820 -0.119 0.000 1.969 10 A HA -0.036 4.286 4.320 0.003 0.000 0.218 10 A C 2.376 179.907 177.584 -0.088 0.000 1.169 10 A CA 1.620 53.594 52.037 -0.105 0.000 0.635 10 A CB -0.608 18.348 19.000 -0.074 0.000 0.810 10 A HN 0.422 nan 8.150 nan 0.000 0.445 11 A N -0.813 121.964 122.820 -0.072 0.000 2.208 11 A HA 0.416 4.738 4.320 0.003 0.000 0.209 11 A C 0.871 178.421 177.584 -0.057 0.000 1.161 11 A CA -0.236 51.768 52.037 -0.056 0.000 0.782 11 A CB -0.359 18.617 19.000 -0.040 0.000 0.816 11 A HN 0.430 nan 8.150 nan 0.000 0.477 12 L N 1.701 122.878 121.223 -0.075 0.000 2.456 12 L HA 0.169 4.511 4.340 0.003 0.000 0.272 12 L C -1.888 174.942 176.870 -0.066 0.000 1.189 12 L CA -1.633 53.169 54.840 -0.064 0.000 0.846 12 L CB 0.303 42.313 42.059 -0.081 0.000 1.111 12 L HN 0.148 nan 8.230 nan 0.000 0.475 13 P HA 0.137 nan 4.420 nan 0.000 0.269 13 P C -0.954 176.308 177.300 -0.063 0.000 1.209 13 P CA -0.318 62.751 63.100 -0.050 0.000 0.776 13 P CB 0.666 32.342 31.700 -0.039 0.000 0.876 14 R N 1.470 121.928 120.500 -0.070 0.000 2.407 14 R HA 0.472 4.814 4.340 0.003 0.000 0.303 14 R C -0.006 176.241 176.300 -0.088 0.000 0.981 14 R CA -0.410 55.639 56.100 -0.085 0.000 0.905 14 R CB 1.024 31.273 30.300 -0.086 0.000 1.099 14 R HN 0.468 nan 8.270 nan 0.000 0.459 15 Q N 2.219 121.950 119.800 -0.115 0.000 2.275 15 Q HA 0.337 4.679 4.340 0.003 0.000 0.266 15 Q C -1.226 174.652 176.000 -0.204 0.000 1.002 15 Q CA -0.791 54.934 55.803 -0.130 0.000 0.761 15 Q CB 1.214 29.887 28.738 -0.109 0.000 1.255 15 Q HN 0.335 nan 8.270 nan 0.000 0.446 16 K N 1.589 121.881 120.400 -0.181 0.000 2.298 16 K HA 0.451 4.773 4.320 0.003 0.000 0.280 16 K C -0.994 175.455 176.600 -0.252 0.000 1.032 16 K CA -0.228 55.923 56.287 -0.226 0.000 0.958 16 K CB 1.536 33.953 32.500 -0.139 0.000 0.978 16 K HN 0.319 nan 8.250 nan 0.000 0.472 17 V N 2.735 122.418 119.914 -0.384 0.000 2.656 17 V HA 0.205 4.327 4.120 0.003 0.000 0.307 17 V C -0.480 175.502 176.094 -0.188 0.000 1.051 17 V CA -0.937 61.159 62.300 -0.341 0.000 0.893 17 V CB 1.829 33.279 31.823 -0.621 0.000 0.999 17 V HN 0.714 nan 8.190 nan 0.000 0.426 18 E N 3.845 124.006 120.200 -0.066 0.000 2.259 18 E HA 0.481 4.833 4.350 0.003 0.000 0.281 18 E C -0.851 175.804 176.600 0.092 0.000 1.027 18 E CA -0.381 56.033 56.400 0.024 0.000 0.838 18 E CB 1.549 31.272 29.700 0.038 0.000 1.066 18 E HN 0.460 nan 8.360 nan 0.000 0.401 19 L N 2.792 124.100 121.223 0.142 0.000 2.439 19 L HA 0.358 4.700 4.340 0.003 0.000 0.261 19 L C 0.071 177.062 176.870 0.203 0.000 1.153 19 L CA -0.603 54.362 54.840 0.209 0.000 0.808 19 L CB 0.785 42.966 42.059 0.203 0.000 1.126 19 L HN 0.354 nan 8.230 nan 0.000 0.460 20 V N -2.489 117.574 119.914 0.248 0.000 3.001 20 V HA 0.545 4.667 4.120 0.003 0.000 0.314 20 V C -0.885 175.351 176.094 0.237 0.000 1.099 20 V CA -1.073 61.358 62.300 0.219 0.000 0.989 20 V CB 1.996 33.951 31.823 0.221 0.000 1.040 20 V HN 0.523 nan 8.190 nan 0.000 0.434 21 D N 2.775 123.310 120.400 0.225 0.000 2.345 21 D HA 0.449 5.091 4.640 0.003 0.000 0.247 21 D C -2.543 173.915 176.300 0.263 0.000 1.108 21 D CA -1.227 52.904 54.000 0.218 0.000 0.894 21 D CB 1.197 42.106 40.800 0.181 0.000 1.203 21 D HN 0.507 nan 8.370 nan 0.000 0.430 22 P HA 0.090 nan 4.420 nan 0.000 0.269 22 P C -1.903 175.396 177.300 -0.001 0.000 1.215 22 P CA -0.961 62.191 63.100 0.087 0.000 0.780 22 P CB 0.143 31.819 31.700 -0.039 0.000 0.898 23 P HA 0.063 nan 4.420 nan 0.000 0.249 23 P C -0.242 176.963 177.300 -0.159 0.000 1.229 23 P CA 0.313 63.260 63.100 -0.255 0.000 0.788 23 P CB 0.058 31.505 31.700 -0.423 0.000 1.072 24 F N -0.050 120.003 119.950 0.172 0.000 2.403 24 F HA 0.273 4.802 4.527 0.003 0.000 0.320 24 F C 1.121 176.998 175.800 0.128 0.000 1.176 24 F CA -0.534 57.550 58.000 0.140 0.000 1.206 24 F CB 0.461 39.531 39.000 0.116 0.000 1.235 24 F HN -0.363 nan 8.300 nan 0.000 0.565 25 V N 0.202 120.285 119.914 0.281 0.000 2.735 25 V HA 0.225 4.347 4.120 0.003 0.000 0.310 25 V C -0.062 176.138 176.094 0.177 0.000 1.061 25 V CA -1.087 61.306 62.300 0.155 0.000 0.913 25 V CB 1.608 33.458 31.823 0.046 0.000 1.005 25 V HN 0.804 nan 8.190 nan 0.000 0.428 26 H N 2.499 121.706 119.070 0.229 0.000 2.730 26 H HA 0.554 5.112 4.556 0.003 0.000 0.376 26 H C 0.162 175.677 175.328 0.313 0.000 1.299 26 H CA -0.047 56.140 56.048 0.232 0.000 1.447 26 H CB 1.014 30.914 29.762 0.231 0.000 1.493 26 H HN 0.778 nan 8.280 nan 0.000 0.619 27 A N 2.787 125.854 122.820 0.412 0.000 2.520 27 A HA 0.207 4.529 4.320 0.003 0.000 0.245 27 A C 0.039 177.865 177.584 0.403 0.000 1.072 27 A CA 0.140 52.346 52.037 0.282 0.000 0.761 27 A CB -0.452 18.656 19.000 0.180 0.000 1.004 27 A HN 1.011 nan 8.150 nan 0.000 0.499 28 H N -0.106 119.035 119.070 0.118 0.000 2.981 28 H HA 0.679 5.237 4.556 0.004 0.000 0.327 28 H C -1.287 174.098 175.328 0.094 0.000 1.342 28 H CA -0.286 55.843 56.048 0.137 0.000 1.123 28 H CB 0.916 30.738 29.762 0.100 0.000 1.851 28 H HN 0.554 nan 8.280 nan 0.000 0.531 29 S N -0.381 115.424 115.700 0.175 0.000 2.501 29 S HA 0.182 4.654 4.470 0.003 0.000 0.301 29 S C 0.785 175.515 174.600 0.217 0.000 1.096 29 S CA -0.483 57.755 58.200 0.064 0.000 1.063 29 S CB 1.821 65.040 63.200 0.033 0.000 1.042 29 S HN 0.681 nan 8.310 nan 0.000 0.494 30 Q N 1.668 121.493 119.800 0.041 0.000 2.049 30 Q HA 0.059 4.401 4.340 0.003 0.000 0.198 30 Q C 0.090 176.197 176.000 0.178 0.000 0.971 30 Q CA 0.989 56.825 55.803 0.055 0.000 0.833 30 Q CB 0.039 28.637 28.738 -0.232 0.000 0.896 30 Q HN 0.550 nan 8.270 nan 0.000 0.434 31 V N 1.644 121.581 119.914 0.039 0.000 2.498 31 V HA 0.278 4.400 4.120 0.003 0.000 0.279 31 V C -0.001 175.993 176.094 -0.167 0.000 1.048 31 V CA -0.688 61.600 62.300 -0.020 0.000 0.967 31 V CB 0.971 32.761 31.823 -0.055 0.000 0.988 31 V HN 0.258 nan 8.190 nan 0.000 0.473 32 A N 4.553 127.118 122.820 -0.425 0.000 2.540 32 A HA 0.153 4.475 4.320 0.003 0.000 0.239 32 A C 0.399 177.799 177.584 -0.307 0.000 1.061 32 A CA 0.058 51.658 52.037 -0.729 0.000 0.758 32 A CB -0.155 18.505 19.000 -0.566 0.000 0.991 32 A HN 0.881 nan 8.150 nan 0.000 0.502 33 E N 1.661 121.719 120.200 -0.238 0.000 2.014 33 E HA 0.475 4.827 4.350 0.003 0.000 0.275 33 E C 0.701 177.245 176.600 -0.093 0.000 0.997 33 E CA 0.558 56.887 56.400 -0.119 0.000 0.804 33 E CB 0.651 30.308 29.700 -0.072 0.000 1.090 33 E HN 1.291 nan 8.360 nan 0.000 0.401 34 G N 2.251 111.003 108.800 -0.079 0.000 2.548 34 G HA2 -0.127 3.835 3.960 0.003 0.000 0.208 34 G HA3 -0.127 3.835 3.960 0.003 0.000 0.208 34 G C 0.223 175.091 174.900 -0.053 0.000 1.308 34 G CA -0.764 44.303 45.100 -0.055 0.000 0.924 34 G HN 0.667 nan 8.290 nan 0.000 0.540 35 G N -0.184 108.597 108.800 -0.032 0.000 2.525 35 G HA2 0.700 4.662 3.960 0.003 0.000 0.287 35 G HA3 0.700 4.662 3.960 0.003 0.000 0.287 35 G C -2.349 172.547 174.900 -0.006 0.000 1.350 35 G CA -0.440 44.650 45.100 -0.018 0.000 1.039 35 G HN 0.675 nan 8.290 nan 0.000 0.513 36 P HA 0.094 nan 4.420 nan 0.000 0.263 36 P C -0.507 176.831 177.300 0.063 0.000 1.175 36 P CA 0.672 63.805 63.100 0.055 0.000 0.761 36 P CB 0.357 32.118 31.700 0.101 0.000 0.794 37 K N 1.110 121.552 120.400 0.071 0.000 2.350 37 K HA 0.586 4.908 4.320 0.003 0.000 0.241 37 K C -1.041 175.609 176.600 0.083 0.000 0.994 37 K CA -1.218 55.095 56.287 0.044 0.000 0.839 37 K CB 1.471 33.974 32.500 0.005 0.000 1.244 37 K HN -0.013 nan 8.250 nan 0.000 0.443 38 V N 2.160 122.080 119.914 0.010 0.000 2.348 38 V HA 0.126 4.248 4.120 0.003 0.000 0.270 38 V C -0.282 175.764 176.094 -0.081 0.000 1.037 38 V CA -0.791 61.498 62.300 -0.019 0.000 0.872 38 V CB 1.085 32.845 31.823 -0.104 0.000 1.002 38 V HN 0.446 nan 8.190 nan 0.000 0.464 39 V N 5.303 125.157 119.914 -0.099 0.000 2.364 39 V HA 0.337 4.459 4.120 0.003 0.000 0.272 39 V C 0.233 176.121 176.094 -0.343 0.000 1.036 39 V CA -0.589 61.572 62.300 -0.233 0.000 0.880 39 V CB 1.114 32.833 31.823 -0.172 0.000 0.991 39 V HN 0.882 nan 8.190 nan 0.000 0.460 40 E N 4.470 124.405 120.200 -0.442 0.000 2.175 40 E HA 0.617 4.969 4.350 0.003 0.000 0.278 40 E C -1.344 174.924 176.600 -0.554 0.000 0.969 40 E CA -0.234 55.965 56.400 -0.334 0.000 0.796 40 E CB 1.607 31.188 29.700 -0.198 0.000 1.104 40 E HN 0.550 nan 8.360 nan 0.000 0.395 41 F N 0.524 120.433 119.950 -0.069 0.000 2.563 41 F HA 0.437 4.966 4.527 0.003 0.000 0.316 41 F C 0.219 176.007 175.800 -0.020 0.000 1.076 41 F CA -0.745 57.221 58.000 -0.056 0.000 0.921 41 F CB 2.421 41.386 39.000 -0.058 0.000 1.209 41 F HN 0.170 nan 8.300 nan 0.000 0.462 42 T N 3.537 118.206 114.554 0.191 0.000 2.861 42 T HA 0.666 5.018 4.350 0.003 0.000 0.287 42 T C -0.674 174.107 174.700 0.136 0.000 1.003 42 T CA -0.652 61.526 62.100 0.130 0.000 0.977 42 T CB 1.240 70.156 68.868 0.079 0.000 0.996 42 T HN 0.412 nan 8.240 nan 0.000 0.448 43 M N 2.822 122.498 119.600 0.127 0.000 2.326 43 M HA 0.451 4.933 4.480 0.003 0.000 0.292 43 M C -1.170 175.208 176.300 0.131 0.000 1.081 43 M CA -0.937 54.446 55.300 0.139 0.000 0.919 43 M CB 2.516 35.215 32.600 0.165 0.000 1.634 43 M HN 0.247 nan 8.290 nan 0.000 0.451 44 V N 4.307 124.284 119.914 0.106 0.000 2.439 44 V HA 0.437 4.559 4.120 0.003 0.000 0.282 44 V C 0.014 176.134 176.094 0.044 0.000 1.039 44 V CA -0.571 61.771 62.300 0.070 0.000 0.913 44 V CB 1.579 33.433 31.823 0.052 0.000 0.983 44 V HN 0.689 nan 8.190 nan 0.000 0.460 45 I N 4.508 125.066 120.570 -0.019 0.000 2.416 45 I HA 0.277 4.449 4.170 0.003 0.000 0.288 45 I C 0.363 176.397 176.117 -0.138 0.000 1.051 45 I CA 0.113 61.310 61.300 -0.171 0.000 1.375 45 I CB 0.631 38.413 38.000 -0.364 0.000 1.407 45 I HN 0.640 nan 8.210 nan 0.000 0.516 46 E N 6.178 126.295 120.200 -0.140 0.000 2.129 46 E HA 0.275 4.627 4.350 0.003 0.000 0.268 46 E C -1.015 175.516 176.600 -0.115 0.000 0.900 46 E CA -0.618 55.730 56.400 -0.086 0.000 0.755 46 E CB 1.384 31.061 29.700 -0.038 0.000 1.117 46 E HN 0.493 nan 8.360 nan 0.000 0.410 47 E N 4.255 124.413 120.200 -0.070 0.000 2.180 47 E HA 0.108 4.460 4.350 0.003 0.000 0.283 47 E C -0.417 176.181 176.600 -0.002 0.000 1.061 47 E CA -0.011 56.371 56.400 -0.030 0.000 0.861 47 E CB 0.552 30.277 29.700 0.042 0.000 1.056 47 E HN 0.316 nan 8.360 nan 0.000 0.407 48 K N 2.019 122.406 120.400 -0.020 0.000 2.527 48 K HA 0.394 4.716 4.320 0.003 0.000 0.260 48 K C -0.918 175.626 176.600 -0.094 0.000 0.937 48 K CA -1.065 55.201 56.287 -0.034 0.000 0.826 48 K CB 1.651 34.128 32.500 -0.038 0.000 1.359 48 K HN 0.067 nan 8.250 nan 0.000 0.434 49 K N 2.812 123.120 120.400 -0.154 0.000 2.349 49 K HA 0.251 4.573 4.320 0.003 0.000 0.288 49 K C 0.135 176.624 176.600 -0.186 0.000 1.058 49 K CA -0.285 55.837 56.287 -0.275 0.000 0.953 49 K CB 0.259 32.574 32.500 -0.309 0.000 0.997 49 K HN 0.581 nan 8.250 nan 0.000 0.477 50 I N -0.518 119.930 120.570 -0.204 0.000 2.693 50 I HA 0.459 4.631 4.170 0.003 0.000 0.303 50 I C -0.480 175.506 176.117 -0.218 0.000 1.025 50 I CA -1.257 59.939 61.300 -0.172 0.000 1.086 50 I CB 1.804 39.721 38.000 -0.138 0.000 1.268 50 I HN 0.051 nan 8.210 nan 0.000 0.440 51 V N 5.637 125.447 119.914 -0.174 0.000 2.394 51 V HA 0.283 4.405 4.120 0.003 0.000 0.282 51 V C 0.859 176.835 176.094 -0.196 0.000 1.031 51 V CA -0.333 61.857 62.300 -0.183 0.000 0.881 51 V CB 1.363 33.113 31.823 -0.121 0.000 0.982 51 V HN 0.851 nan 8.190 nan 0.000 0.451 52 I N 0.228 120.634 120.570 -0.274 0.000 4.139 52 I HA 0.462 4.634 4.170 0.003 0.000 0.335 52 I C 0.172 176.190 176.117 -0.165 0.000 1.327 52 I CA -0.075 61.060 61.300 -0.276 0.000 1.112 52 I CB 0.643 38.314 38.000 -0.549 0.000 1.058 52 I HN 0.665 nan 8.210 nan 0.000 0.396 53 D N -0.246 120.079 120.400 -0.125 0.000 2.752 53 D HA 0.126 4.768 4.640 0.003 0.000 0.313 53 D C -0.045 176.240 176.300 -0.026 0.000 1.225 53 D CA -0.163 53.819 54.000 -0.029 0.000 0.976 53 D CB 0.322 41.160 40.800 0.064 0.000 1.443 53 D HN 0.028 nan 8.370 nan 0.000 0.515 54 D N -1.059 119.340 120.400 -0.002 0.000 2.349 54 D HA 0.136 4.778 4.640 0.003 0.000 0.224 54 D C 1.138 177.443 176.300 0.008 0.000 1.029 54 D CA 0.466 54.465 54.000 -0.002 0.000 0.879 54 D CB -0.263 40.538 40.800 0.002 0.000 0.906 54 D HN 0.431 nan 8.370 nan 0.000 0.528 55 A N -0.178 122.657 122.820 0.024 0.000 2.345 55 A HA 0.579 4.901 4.320 0.003 0.000 0.225 55 A C 1.821 179.419 177.584 0.024 0.000 1.243 55 A CA 0.235 52.296 52.037 0.041 0.000 0.875 55 A CB -0.537 18.522 19.000 0.098 0.000 0.929 55 A HN 0.505 nan 8.150 nan 0.000 0.502 56 G N -0.590 108.203 108.800 -0.012 0.000 2.143 56 G HA2 -0.235 3.726 3.960 0.003 0.000 0.248 56 G HA3 -0.235 3.726 3.960 0.003 0.000 0.248 56 G C 0.323 175.185 174.900 -0.063 0.000 0.991 56 G CA 0.405 45.483 45.100 -0.036 0.000 0.689 56 G HN 0.576 nan 8.290 nan 0.000 0.522 57 T N 1.442 115.940 114.554 -0.093 0.000 2.853 57 T HA 0.411 4.763 4.350 0.003 0.000 0.298 57 T C 0.480 175.027 174.700 -0.257 0.000 0.978 57 T CA 0.581 62.574 62.100 -0.179 0.000 1.152 57 T CB 0.843 69.494 68.868 -0.363 0.000 0.914 57 T HN 0.528 nan 8.240 nan 0.000 0.539 58 E N 1.625 121.699 120.200 -0.211 0.000 2.212 58 E HA 0.655 5.007 4.350 0.003 0.000 0.270 58 E C -0.950 175.489 176.600 -0.270 0.000 0.956 58 E CA -1.000 55.257 56.400 -0.238 0.000 0.825 58 E CB 1.847 31.442 29.700 -0.174 0.000 1.167 58 E HN 0.233 nan 8.360 nan 0.000 0.400 59 V N 1.767 121.479 119.914 -0.337 0.000 2.709 59 V HA 0.129 4.251 4.120 0.003 0.000 0.308 59 V C -0.631 175.326 176.094 -0.228 0.000 1.062 59 V CA -0.896 61.229 62.300 -0.292 0.000 0.901 59 V CB 1.889 33.360 31.823 -0.586 0.000 1.003 59 V HN 0.692 nan 8.190 nan 0.000 0.425 60 H N 3.445 122.469 119.070 -0.076 0.000 3.004 60 H HA 0.481 5.039 4.556 0.003 0.000 0.267 60 H C 0.292 175.547 175.328 -0.122 0.000 1.165 60 H CA 0.188 56.197 56.048 -0.065 0.000 1.450 60 H CB 1.161 30.919 29.762 -0.007 0.000 1.488 60 H HN 0.787 nan 8.280 nan 0.000 0.478 61 A N 4.412 127.202 122.820 -0.050 0.000 2.304 61 A HA 0.359 4.681 4.320 0.003 0.000 0.301 61 A C 0.308 177.826 177.584 -0.110 0.000 1.132 61 A CA -0.718 51.284 52.037 -0.058 0.000 0.819 61 A CB 0.959 19.944 19.000 -0.026 0.000 1.094 61 A HN 0.731 nan 8.150 nan 0.000 0.492 62 M N 2.924 122.426 119.600 -0.164 0.000 2.063 62 M HA 0.526 5.008 4.480 0.003 0.000 0.348 62 M C -0.377 175.785 176.300 -0.229 0.000 1.180 62 M CA -0.247 54.899 55.300 -0.256 0.000 1.059 62 M CB 0.637 33.056 32.600 -0.302 0.000 1.544 62 M HN 0.736 nan 8.290 nan 0.000 0.447 63 A N 6.080 128.764 122.820 -0.226 0.000 2.431 63 A HA 0.541 4.863 4.320 0.003 0.000 0.318 63 A C -1.052 176.475 177.584 -0.094 0.000 1.330 63 A CA -0.568 51.411 52.037 -0.097 0.000 0.804 63 A CB 0.015 18.995 19.000 -0.033 0.000 1.135 63 A HN 0.798 nan 8.150 nan 0.000 0.483 64 F N 2.138 122.095 119.950 0.012 0.000 2.590 64 F HA 0.050 4.579 4.527 0.003 0.000 0.389 64 F C 1.486 177.324 175.800 0.062 0.000 1.049 64 F CA 1.571 59.599 58.000 0.048 0.000 1.199 64 F CB 0.078 39.169 39.000 0.152 0.000 1.058 64 F HN 0.833 nan 8.300 nan 0.000 0.556 65 N N 2.062 120.895 118.700 0.221 0.000 2.753 65 N HA -0.224 4.518 4.740 0.003 0.000 0.251 65 N C 0.921 176.498 175.510 0.112 0.000 1.097 65 N CA 1.415 54.560 53.050 0.158 0.000 0.786 65 N CB -1.107 37.491 38.487 0.184 0.000 1.137 65 N HN 1.140 nan 8.380 nan 0.000 0.566 66 G N -2.653 106.193 108.800 0.077 0.000 2.176 66 G HA2 -0.267 3.695 3.960 0.003 0.000 0.253 66 G HA3 -0.267 3.695 3.960 0.003 0.000 0.253 66 G C 0.108 175.042 174.900 0.056 0.000 0.979 66 G CA 1.274 46.403 45.100 0.049 0.000 0.641 66 G HN 1.431 nan 8.290 nan 0.000 0.530 67 T N -2.646 111.960 114.554 0.086 0.000 2.907 67 T HA 0.719 5.071 4.350 0.003 0.000 0.292 67 T C -0.681 174.070 174.700 0.086 0.000 1.043 67 T CA -0.478 61.670 62.100 0.081 0.000 1.003 67 T CB 2.970 71.896 68.868 0.096 0.000 1.084 67 T HN 0.848 nan 8.240 nan 0.000 0.483 68 V N 4.038 123.986 119.914 0.057 0.000 2.350 68 V HA 0.486 4.608 4.120 0.003 0.000 0.285 68 V C -2.062 174.026 176.094 -0.010 0.000 1.014 68 V CA -1.875 60.452 62.300 0.045 0.000 0.831 68 V CB 1.283 33.153 31.823 0.077 0.000 1.000 68 V HN 0.842 nan 8.190 nan 0.000 0.433 69 P HA 0.207 nan 4.420 nan 0.000 0.274 69 P C 0.398 177.757 177.300 0.097 0.000 1.256 69 P CA 0.036 63.126 63.100 -0.016 0.000 0.795 69 P CB 0.879 32.510 31.700 -0.116 0.000 1.038 70 G N 1.087 109.989 108.800 0.170 0.000 2.690 70 G HA2 0.235 4.197 3.960 0.003 0.000 0.239 70 G HA3 0.235 4.197 3.960 0.003 0.000 0.239 70 G C -2.257 172.821 174.900 0.296 0.000 1.233 70 G CA -0.763 44.510 45.100 0.289 0.000 0.847 70 G HN 0.425 nan 8.290 nan 0.000 0.588 71 P HA 0.122 nan 4.420 nan 0.000 0.272 71 P C -0.306 177.132 177.300 0.230 0.000 1.230 71 P CA -0.620 62.648 63.100 0.280 0.000 0.788 71 P CB 1.104 32.936 31.700 0.221 0.000 0.949 72 L N 2.746 124.053 121.223 0.141 0.000 2.361 72 L HA 0.211 4.553 4.340 0.003 0.000 0.278 72 L C 0.300 177.172 176.870 0.003 0.000 1.113 72 L CA 0.415 55.200 54.840 -0.092 0.000 0.849 72 L CB -0.344 41.572 42.059 -0.238 0.000 1.155 72 L HN 0.302 nan 8.230 nan 0.000 0.452 73 M N 4.847 124.393 119.600 -0.090 0.000 2.363 73 M HA 0.495 4.977 4.480 0.003 0.000 0.343 73 M C -1.000 175.294 176.300 -0.009 0.000 1.165 73 M CA -0.651 54.515 55.300 -0.223 0.000 1.046 73 M CB 1.820 33.908 32.600 -0.853 0.000 1.648 73 M HN 0.264 nan 8.290 nan 0.000 0.452 74 V N 4.044 124.138 119.914 0.300 0.000 2.483 74 V HA 0.688 4.810 4.120 0.003 0.000 0.297 74 V C -0.380 175.849 176.094 0.225 0.000 1.027 74 V CA -0.701 61.640 62.300 0.068 0.000 0.855 74 V CB 1.681 33.293 31.823 -0.351 0.000 0.995 74 V HN 0.765 nan 8.190 nan 0.000 0.424 75 V N 1.855 121.808 119.914 0.066 0.000 3.156 75 V HA 0.754 4.876 4.120 0.003 0.000 0.310 75 V C -0.989 175.040 176.094 -0.108 0.000 1.234 75 V CA -0.863 61.485 62.300 0.079 0.000 1.065 75 V CB 2.305 34.173 31.823 0.076 0.000 1.088 75 V HN 0.812 nan 8.190 nan 0.000 0.451 76 H N -0.291 118.809 119.070 0.049 0.000 2.651 76 H HA 0.559 5.117 4.556 0.003 0.000 0.353 76 H C -0.205 175.128 175.328 0.008 0.000 1.178 76 H CA -0.285 55.787 56.048 0.040 0.000 1.224 76 H CB 1.298 31.079 29.762 0.032 0.000 1.702 76 H HN 0.902 nan 8.280 nan 0.000 0.550 77 Q N 1.255 121.138 119.800 0.139 0.000 2.286 77 Q HA -0.089 4.253 4.340 0.003 0.000 0.290 77 Q C -0.357 175.651 176.000 0.012 0.000 1.049 77 Q CA 0.500 56.342 55.803 0.064 0.000 0.923 77 Q CB 0.191 28.980 28.738 0.085 0.000 1.183 77 Q HN 0.734 nan 8.270 nan 0.000 0.383 78 D N 1.552 121.906 120.400 -0.077 0.000 2.946 78 D HA -0.176 4.466 4.640 0.003 0.000 0.202 78 D C -0.765 175.405 176.300 -0.217 0.000 1.068 78 D CA 1.183 55.084 54.000 -0.165 0.000 1.011 78 D CB -0.600 40.151 40.800 -0.082 0.000 1.105 78 D HN 0.614 nan 8.370 nan 0.000 0.425 79 D N -0.637 119.682 120.400 -0.135 0.000 2.363 79 D HA 0.189 4.831 4.640 0.003 0.000 0.240 79 D C 0.437 176.531 176.300 -0.344 0.000 1.236 79 D CA 0.373 54.312 54.000 -0.102 0.000 0.927 79 D CB 0.230 41.029 40.800 -0.002 0.000 1.150 79 D HN 0.068 nan 8.370 nan 0.000 0.458 80 Y N -0.057 120.143 120.300 -0.166 0.000 2.377 80 Y HA 0.396 4.948 4.550 0.003 0.000 0.339 80 Y C 0.223 175.909 175.900 -0.357 0.000 1.011 80 Y CA -0.818 57.112 58.100 -0.283 0.000 1.093 80 Y CB 1.232 39.571 38.460 -0.202 0.000 1.201 80 Y HN 0.118 nan 8.280 nan 0.000 0.455 81 L N 3.451 124.344 121.223 -0.549 0.000 2.272 81 L HA 0.458 4.800 4.340 0.003 0.000 0.289 81 L C -0.517 176.129 176.870 -0.374 0.000 1.032 81 L CA -0.349 54.195 54.840 -0.494 0.000 0.810 81 L CB 0.927 42.465 42.059 -0.867 0.000 1.205 81 L HN 0.733 nan 8.230 nan 0.000 0.422 82 E N 5.225 125.351 120.200 -0.123 0.000 2.207 82 E HA 0.276 4.628 4.350 0.003 0.000 0.250 82 E C -1.603 175.019 176.600 0.038 0.000 0.890 82 E CA -0.794 55.572 56.400 -0.056 0.000 0.749 82 E CB 1.405 31.068 29.700 -0.062 0.000 1.193 82 E HN 0.491 nan 8.360 nan 0.000 0.423 83 L N 4.108 125.377 121.223 0.077 0.000 2.282 83 L HA 0.426 4.768 4.340 0.003 0.000 0.288 83 L C -0.660 176.282 176.870 0.120 0.000 1.033 83 L CA 0.020 54.949 54.840 0.148 0.000 0.807 83 L CB 1.706 43.893 42.059 0.213 0.000 1.209 83 L HN 0.355 nan 8.230 nan 0.000 0.423 84 T N 6.556 121.174 114.554 0.107 0.000 2.728 84 T HA 0.427 4.779 4.350 0.003 0.000 0.296 84 T C -0.538 174.226 174.700 0.107 0.000 0.940 84 T CA -0.028 62.125 62.100 0.089 0.000 1.013 84 T CB 0.358 69.265 68.868 0.064 0.000 0.912 84 T HN 0.433 nan 8.240 nan 0.000 0.484 85 L N 5.810 127.101 121.223 0.113 0.000 2.313 85 L HA 0.655 4.997 4.340 0.003 0.000 0.283 85 L C -1.017 175.916 176.870 0.106 0.000 1.013 85 L CA -0.474 54.442 54.840 0.128 0.000 0.816 85 L CB 0.819 42.972 42.059 0.156 0.000 1.236 85 L HN 0.588 nan 8.230 nan 0.000 0.419 86 I N 4.514 125.142 120.570 0.097 0.000 2.465 86 I HA 0.402 4.574 4.170 0.003 0.000 0.291 86 I C -0.558 175.599 176.117 0.068 0.000 1.014 86 I CA -0.566 60.779 61.300 0.075 0.000 1.093 86 I CB 1.823 39.861 38.000 0.063 0.000 1.267 86 I HN 0.527 nan 8.210 nan 0.000 0.431 87 N N 7.907 126.650 118.700 0.072 0.000 2.564 87 N HA 0.445 5.187 4.740 0.003 0.000 0.248 87 N C -2.782 172.769 175.510 0.069 0.000 0.986 87 N CA -2.173 50.925 53.050 0.081 0.000 0.921 87 N CB 1.375 39.940 38.487 0.130 0.000 1.136 87 N HN 0.122 nan 8.380 nan 0.000 0.509 88 P HA 0.093 nan 4.420 nan 0.000 0.272 88 P C 0.628 177.958 177.300 0.049 0.000 1.223 88 P CA -0.066 63.062 63.100 0.045 0.000 0.784 88 P CB 0.615 32.337 31.700 0.035 0.000 0.923 89 E N 0.320 120.544 120.200 0.041 0.000 2.265 89 E HA -0.173 4.179 4.350 0.003 0.000 0.196 89 E C 0.859 177.482 176.600 0.039 0.000 0.996 89 E CA 1.611 58.034 56.400 0.038 0.000 0.832 89 E CB -0.926 28.793 29.700 0.031 0.000 0.756 89 E HN 0.491 nan 8.360 nan 0.000 0.491 90 T N -1.361 113.217 114.554 0.039 0.000 3.035 90 T HA -0.026 4.326 4.350 0.003 0.000 0.268 90 T C 0.842 175.572 174.700 0.049 0.000 1.109 90 T CA 0.086 62.209 62.100 0.039 0.000 1.119 90 T CB -0.253 68.635 68.868 0.034 0.000 0.900 90 T HN -0.037 nan 8.240 nan 0.000 0.503 91 N N 2.128 120.865 118.700 0.061 0.000 2.399 91 N HA 0.232 4.974 4.740 0.003 0.000 0.250 91 N C 1.462 177.017 175.510 0.076 0.000 1.272 91 N CA 0.595 53.696 53.050 0.085 0.000 0.928 91 N CB 1.346 39.913 38.487 0.132 0.000 1.158 91 N HN 0.495 nan 8.380 nan 0.000 0.463 92 T N -2.627 111.975 114.554 0.080 0.000 2.990 92 T HA 0.315 4.667 4.350 0.003 0.000 0.249 92 T C 0.677 175.397 174.700 0.033 0.000 1.039 92 T CA 0.179 62.310 62.100 0.053 0.000 1.036 92 T CB 0.032 68.930 68.868 0.051 0.000 0.994 92 T HN 0.227 nan 8.240 nan 0.000 0.489 93 L N 1.539 122.770 121.223 0.014 0.000 2.333 93 L HA 0.593 4.935 4.340 0.003 0.000 0.269 93 L C 0.159 176.887 176.870 -0.236 0.000 1.010 93 L CA -1.386 53.393 54.840 -0.101 0.000 0.818 93 L CB 1.953 43.916 42.059 -0.161 0.000 1.306 93 L HN 0.131 nan 8.230 nan 0.000 0.430 94 M N 2.408 121.893 119.600 -0.192 0.000 2.238 94 M HA 0.228 4.710 4.480 0.003 0.000 0.347 94 M C -0.943 175.126 176.300 -0.385 0.000 1.173 94 M CA 0.580 55.774 55.300 -0.177 0.000 1.147 94 M CB 0.055 32.607 32.600 -0.081 0.000 1.547 94 M HN 0.553 nan 8.290 nan 0.000 0.455 95 H N 2.881 121.966 119.070 0.025 0.000 2.949 95 H HA 0.602 5.160 4.556 0.003 0.000 0.356 95 H C -0.856 174.477 175.328 0.008 0.000 1.212 95 H CA -0.712 55.331 56.048 -0.008 0.000 1.136 95 H CB 1.886 31.643 29.762 -0.008 0.000 1.869 95 H HN 0.787 nan 8.280 nan 0.000 0.556 96 N N 0.345 119.147 118.700 0.170 0.000 3.449 96 N HA 0.367 5.109 4.740 0.003 0.000 0.312 96 N C -1.500 174.131 175.510 0.202 0.000 1.582 96 N CA -0.679 52.459 53.050 0.147 0.000 0.850 96 N CB 1.875 40.408 38.487 0.076 0.000 1.822 96 N HN 0.627 nan 8.380 nan 0.000 0.577 97 I N -0.517 120.115 120.570 0.103 0.000 2.644 97 I HA 0.333 4.505 4.170 0.003 0.000 0.291 97 I C -1.836 174.192 176.117 -0.148 0.000 1.180 97 I CA -0.487 60.792 61.300 -0.036 0.000 1.040 97 I CB 1.879 39.754 38.000 -0.209 0.000 1.255 97 I HN 0.563 nan 8.210 nan 0.000 0.422 98 D N 7.339 127.563 120.400 -0.293 0.000 2.440 98 D HA 0.320 4.962 4.640 0.003 0.000 0.239 98 D C -1.482 174.592 176.300 -0.378 0.000 1.084 98 D CA -0.071 53.759 54.000 -0.283 0.000 0.843 98 D CB 0.824 41.392 40.800 -0.386 0.000 1.097 98 D HN 0.205 nan 8.370 nan 0.000 0.531 99 F N 3.000 122.811 119.950 -0.231 0.000 2.391 99 F HA 0.247 4.776 4.527 0.003 0.000 0.359 99 F C 1.916 177.613 175.800 -0.172 0.000 1.122 99 F CA -0.523 57.319 58.000 -0.264 0.000 1.120 99 F CB 1.080 39.731 39.000 -0.583 0.000 1.142 99 F HN 0.500 nan 8.300 nan 0.000 0.483 100 H N 2.000 121.069 119.070 -0.003 0.000 2.489 100 H HA -0.125 4.433 4.556 0.003 0.000 0.293 100 H C 1.917 177.172 175.328 -0.123 0.000 1.066 100 H CA 0.606 56.682 56.048 0.048 0.000 1.305 100 H CB 0.427 30.330 29.762 0.234 0.000 1.386 100 H HN 0.758 nan 8.280 nan 0.000 0.551 101 A N 1.102 123.710 122.820 -0.354 0.000 2.119 101 A HA 0.237 4.559 4.320 0.003 0.000 0.216 101 A C 1.445 178.636 177.584 -0.655 0.000 1.152 101 A CA 0.560 51.939 52.037 -1.096 0.000 0.708 101 A CB -0.053 18.405 19.000 -0.903 0.000 0.805 101 A HN 0.324 nan 8.150 nan 0.000 0.460 102 A N -0.800 121.603 122.820 -0.696 0.000 2.264 102 A HA 0.610 4.932 4.320 0.003 0.000 0.304 102 A C -0.014 177.390 177.584 -0.300 0.000 1.100 102 A CA -0.126 51.474 52.037 -0.729 0.000 0.839 102 A CB 0.405 18.662 19.000 -1.238 0.000 1.121 102 A HN 0.168 nan 8.150 nan 0.000 0.496 103 T N 0.523 114.972 114.554 -0.175 0.000 2.809 103 T HA 0.682 5.034 4.350 0.003 0.000 0.284 103 T C 0.012 174.683 174.700 -0.048 0.000 0.992 103 T CA 0.508 62.559 62.100 -0.081 0.000 0.957 103 T CB 0.975 69.820 68.868 -0.039 0.000 0.942 103 T HN 2.171 nan 8.240 nan 0.000 0.439 104 G N 1.820 110.597 108.800 -0.039 0.000 2.539 104 G HA2 0.428 4.390 3.960 0.003 0.000 0.686 104 G HA3 0.428 4.390 3.960 0.003 0.000 0.686 104 G C 0.134 175.026 174.900 -0.013 0.000 1.258 104 G CA -0.289 44.802 45.100 -0.015 0.000 0.846 104 G HN 1.762 nan 8.290 nan 0.000 0.647 105 A N -0.157 122.663 122.820 0.001 0.000 2.640 105 A HA 0.102 4.424 4.320 0.003 0.000 0.300 105 A C 1.439 179.026 177.584 0.006 0.000 1.499 105 A CA 1.632 53.675 52.037 0.009 0.000 0.759 105 A CB -1.896 17.116 19.000 0.019 0.000 1.048 105 A HN 2.556 nan 8.150 nan 0.000 0.450 106 L N -3.671 117.552 121.223 0.000 0.000 3.678 106 L HA -0.260 4.082 4.340 0.003 0.000 0.425 106 L C 1.578 178.443 176.870 -0.009 0.000 1.240 106 L CA 0.791 55.632 54.840 0.003 0.000 0.876 106 L CB -2.039 40.031 42.059 0.019 0.000 1.766 106 L HN 2.367 nan 8.230 nan 0.000 0.917 107 G N -1.714 107.066 108.800 -0.032 0.000 2.148 107 G HA2 0.033 3.995 3.960 0.003 0.000 0.254 107 G HA3 0.033 3.995 3.960 0.003 0.000 0.254 107 G C 1.165 176.044 174.900 -0.036 0.000 0.981 107 G CA 0.689 45.753 45.100 -0.060 0.000 0.670 107 G HN 1.876 nan 8.290 nan 0.000 0.528 108 G N -1.768 107.031 108.800 -0.001 0.000 2.238 108 G HA2 0.102 4.064 3.960 0.003 0.000 0.217 108 G HA3 0.102 4.064 3.960 0.003 0.000 0.217 108 G C 2.007 176.938 174.900 0.051 0.000 0.996 108 G CA 1.058 46.191 45.100 0.055 0.000 0.632 108 G HN 1.861 nan 8.290 nan 0.000 0.503 109 G N 0.896 109.709 108.800 0.022 0.000 2.442 109 G HA2 0.176 4.138 3.960 0.003 0.000 0.219 109 G HA3 0.176 4.138 3.960 0.003 0.000 0.219 109 G C 1.773 176.694 174.900 0.034 0.000 1.141 109 G CA 1.918 47.033 45.100 0.025 0.000 0.763 109 G HN 1.515 nan 8.290 nan 0.000 0.554 110 G N 0.289 109.107 108.800 0.030 0.000 2.471 110 G HA2 0.005 3.967 3.960 0.003 0.000 0.219 110 G HA3 0.005 3.967 3.960 0.003 0.000 0.219 110 G C 1.489 176.409 174.900 0.034 0.000 1.125 110 G CA 0.443 45.561 45.100 0.029 0.000 0.775 110 G HN 0.456 nan 8.290 nan 0.000 0.548 111 L N 0.583 121.832 121.223 0.044 0.000 2.693 111 L HA 0.201 4.543 4.340 0.003 0.000 0.235 111 L C 1.659 178.565 176.870 0.060 0.000 1.127 111 L CA 0.819 55.689 54.840 0.050 0.000 0.914 111 L CB 0.567 42.660 42.059 0.056 0.000 1.193 111 L HN 0.252 nan 8.230 nan 0.000 0.502 112 T N -4.991 109.602 114.554 0.066 0.000 3.288 112 T HA 0.202 4.554 4.350 0.003 0.000 0.293 112 T C 0.317 175.062 174.700 0.076 0.000 1.008 112 T CA -0.426 61.722 62.100 0.081 0.000 0.929 112 T CB -0.060 68.870 68.868 0.105 0.000 1.152 112 T HN 0.072 nan 8.240 nan 0.000 0.517 113 E N 2.743 122.976 120.200 0.055 0.000 2.081 113 E HA 0.288 4.640 4.350 0.003 0.000 0.270 113 E C -0.012 176.617 176.600 0.047 0.000 1.180 113 E CA -0.174 56.252 56.400 0.043 0.000 0.926 113 E CB 0.144 29.858 29.700 0.023 0.000 1.035 113 E HN 0.713 nan 8.360 nan 0.000 0.418 114 I N 0.610 121.218 120.570 0.063 0.000 2.389 114 I HA 0.365 4.537 4.170 0.003 0.000 0.288 114 I C -0.277 175.876 176.117 0.060 0.000 0.999 114 I CA -0.990 60.349 61.300 0.066 0.000 1.129 114 I CB 1.268 39.319 38.000 0.086 0.000 1.288 114 I HN 0.144 nan 8.210 nan 0.000 0.444 115 N N 6.197 124.922 118.700 0.041 0.000 2.424 115 N HA 0.319 5.061 4.740 0.003 0.000 0.257 115 N C -2.569 172.973 175.510 0.053 0.000 1.250 115 N CA -1.116 51.954 53.050 0.033 0.000 0.946 115 N CB 0.248 38.748 38.487 0.022 0.000 1.175 115 N HN 0.450 nan 8.380 nan 0.000 0.477 116 P HA 0.006 nan 4.420 nan 0.000 0.262 116 P C 0.575 177.902 177.300 0.046 0.000 1.182 116 P CA 0.985 64.121 63.100 0.061 0.000 0.761 116 P CB 0.358 32.091 31.700 0.054 0.000 0.795 117 G N 1.496 110.324 108.800 0.047 0.000 2.175 117 G HA2 -0.198 3.764 3.960 0.003 0.000 0.244 117 G HA3 -0.198 3.764 3.960 0.003 0.000 0.244 117 G C -0.087 174.837 174.900 0.039 0.000 0.982 117 G CA -0.304 44.819 45.100 0.039 0.000 0.641 117 G HN 0.548 nan 8.290 nan 0.000 0.527 118 E N -0.039 120.189 120.200 0.047 0.000 2.263 118 E HA 0.630 4.982 4.350 0.003 0.000 0.264 118 E C 0.013 176.646 176.600 0.055 0.000 0.923 118 E CA -0.826 55.602 56.400 0.047 0.000 0.802 118 E CB 1.680 31.408 29.700 0.046 0.000 1.228 118 E HN 0.484 nan 8.360 nan 0.000 0.417 119 K N -0.303 120.128 120.400 0.052 0.000 2.433 119 K HA 0.730 5.052 4.320 0.003 0.000 0.252 119 K C -0.950 175.685 176.600 0.059 0.000 1.015 119 K CA -0.714 55.609 56.287 0.059 0.000 0.860 119 K CB 2.410 34.941 32.500 0.053 0.000 1.359 119 K HN 0.389 nan 8.250 nan 0.000 0.452 120 T N 0.338 114.933 114.554 0.068 0.000 2.853 120 T HA 0.538 4.890 4.350 0.003 0.000 0.311 120 T C -1.708 173.036 174.700 0.072 0.000 1.307 120 T CA -0.836 61.304 62.100 0.067 0.000 1.019 120 T CB 0.970 69.884 68.868 0.075 0.000 1.264 120 T HN 0.573 nan 8.240 nan 0.000 0.497 121 I N 3.702 124.311 120.570 0.064 0.000 2.447 121 I HA 0.519 4.691 4.170 0.003 0.000 0.287 121 I C -1.124 175.035 176.117 0.071 0.000 1.023 121 I CA -0.938 60.400 61.300 0.063 0.000 1.083 121 I CB 1.836 39.859 38.000 0.038 0.000 1.245 121 I HN 0.391 nan 8.210 nan 0.000 0.434 122 L N 7.265 128.546 121.223 0.097 0.000 2.322 122 L HA 0.583 4.925 4.340 0.003 0.000 0.281 122 L C -0.514 176.410 176.870 0.091 0.000 1.014 122 L CA -0.169 54.741 54.840 0.116 0.000 0.815 122 L CB 1.469 43.638 42.059 0.184 0.000 1.247 122 L HN 0.570 nan 8.230 nan 0.000 0.421 123 R N 4.617 125.164 120.500 0.080 0.000 2.494 123 R HA 0.663 5.005 4.340 0.003 0.000 0.305 123 R C -1.725 174.658 176.300 0.138 0.000 0.959 123 R CA -0.575 55.549 56.100 0.040 0.000 0.864 123 R CB 1.188 31.494 30.300 0.010 0.000 1.159 123 R HN 0.669 nan 8.270 nan 0.000 0.446 124 F N 0.636 120.562 119.950 -0.040 0.000 2.613 124 F HA 0.482 5.011 4.527 0.003 0.000 0.310 124 F C -1.192 174.560 175.800 -0.080 0.000 1.085 124 F CA -1.273 56.694 58.000 -0.056 0.000 0.945 124 F CB 1.264 40.167 39.000 -0.161 0.000 1.298 124 F HN 0.278 nan 8.300 nan 0.000 0.455 125 K N 2.415 122.804 120.400 -0.019 0.000 2.312 125 K HA 0.641 4.963 4.320 0.003 0.000 0.287 125 K C -0.249 176.250 176.600 -0.168 0.000 1.062 125 K CA -0.425 55.615 56.287 -0.413 0.000 0.934 125 K CB 1.074 33.315 32.500 -0.433 0.000 1.027 125 K HN 0.928 nan 8.250 nan 0.000 0.478 126 A N 4.150 126.791 122.820 -0.298 0.000 2.981 126 A HA 0.051 4.373 4.320 0.003 0.000 0.280 126 A C 1.070 178.594 177.584 -0.100 0.000 1.743 126 A CA -0.193 51.775 52.037 -0.115 0.000 1.430 126 A CB -0.708 18.201 19.000 -0.151 0.000 1.085 126 A HN 0.933 nan 8.150 nan 0.000 0.597 127 T N -1.231 113.281 114.554 -0.070 0.000 3.055 127 T HA 0.086 4.438 4.350 0.003 0.000 0.265 127 T C 0.636 175.341 174.700 0.008 0.000 1.111 127 T CA 0.843 62.916 62.100 -0.047 0.000 1.118 127 T CB -0.148 68.699 68.868 -0.035 0.000 0.909 127 T HN 0.517 nan 8.240 nan 0.000 0.501 128 K N 2.592 123.010 120.400 0.030 0.000 2.376 128 K HA 0.442 4.764 4.320 0.003 0.000 0.257 128 K C -3.059 173.682 176.600 0.236 0.000 0.939 128 K CA -2.430 53.937 56.287 0.133 0.000 0.809 128 K CB 2.203 34.818 32.500 0.192 0.000 1.121 128 K HN 0.084 nan 8.250 nan 0.000 0.425 129 P HA 0.296 nan 4.420 nan 0.000 0.285 129 P C -0.239 177.124 177.300 0.106 0.000 1.259 129 P CA -0.010 63.248 63.100 0.263 0.000 0.794 129 P CB 1.522 33.390 31.700 0.280 0.000 0.940 130 G N 1.037 109.796 108.800 -0.070 0.000 2.337 130 G HA2 0.334 4.296 3.960 0.003 0.000 0.298 130 G HA3 0.334 4.296 3.960 0.003 0.000 0.298 130 G C -1.095 173.470 174.900 -0.558 0.000 1.335 130 G CA -0.373 44.130 45.100 -0.994 0.000 0.875 130 G HN 0.499 nan 8.290 nan 0.000 0.579 131 V N -2.093 117.372 119.914 -0.750 0.000 2.539 131 V HA 0.934 5.056 4.120 0.003 0.000 0.292 131 V C -0.553 175.248 176.094 -0.489 0.000 1.045 131 V CA -0.908 61.192 62.300 -0.334 0.000 0.945 131 V CB 1.005 32.694 31.823 -0.224 0.000 0.993 131 V HN 0.817 nan 8.190 nan 0.000 0.464 132 F N 1.385 121.290 119.950 -0.075 0.000 2.596 132 F HA 0.592 5.121 4.527 0.003 0.000 0.311 132 F C 0.008 175.776 175.800 -0.053 0.000 1.116 132 F CA -0.916 57.080 58.000 -0.008 0.000 0.957 132 F CB 2.190 41.226 39.000 0.059 0.000 1.250 132 F HN 0.445 nan 8.300 nan 0.000 0.444 133 V N 3.099 123.047 119.914 0.057 0.000 2.843 133 V HA 0.065 4.187 4.120 0.003 0.000 0.305 133 V C -0.645 175.291 176.094 -0.264 0.000 1.065 133 V CA -0.009 62.169 62.300 -0.202 0.000 1.116 133 V CB 0.484 32.113 31.823 -0.323 0.000 0.968 133 V HN 0.638 nan 8.190 nan 0.000 0.487 134 Y N 2.868 122.974 120.300 -0.323 0.000 2.536 134 Y HA 0.879 5.431 4.550 0.003 0.000 0.347 134 Y C -0.538 175.142 175.900 -0.367 0.000 1.000 134 Y CA -1.430 56.356 58.100 -0.523 0.000 1.051 134 Y CB 1.507 39.483 38.460 -0.807 0.000 1.259 134 Y HN 0.855 nan 8.280 nan 0.000 0.468 135 H N -0.153 118.852 119.070 -0.109 0.000 3.014 135 H HA 0.500 5.058 4.556 0.003 0.000 0.337 135 H C -1.533 173.913 175.328 0.197 0.000 1.320 135 H CA -1.575 54.509 56.048 0.059 0.000 1.128 135 H CB 0.768 30.532 29.762 0.003 0.000 1.862 135 H HN 1.124 nan 8.280 nan 0.000 0.536 136 C N 1.619 121.245 119.300 0.544 0.000 2.605 136 C HA 0.788 5.250 4.460 0.003 0.000 0.404 136 C C 0.693 175.901 174.990 0.363 0.000 1.284 136 C CA 0.682 59.942 59.018 0.403 0.000 2.199 136 C CB -0.880 27.061 27.740 0.334 0.000 2.647 136 C HN 1.006 nan 8.230 nan 0.000 0.604 137 A N 6.077 129.004 122.820 0.180 0.000 3.399 137 A HA 0.491 4.813 4.320 0.003 0.000 0.262 137 A C -2.942 174.656 177.584 0.024 0.000 1.145 137 A CA -0.636 51.493 52.037 0.153 0.000 0.916 137 A CB 0.151 19.285 19.000 0.223 0.000 1.360 137 A HN 0.701 nan 8.150 nan 0.000 0.628 138 P HA 0.356 nan 4.420 nan 0.000 0.276 138 P C -2.676 174.608 177.300 -0.026 0.000 1.253 138 P CA -1.036 61.991 63.100 -0.121 0.000 0.766 138 P CB 0.182 31.694 31.700 -0.314 0.000 0.845 139 P HA -0.024 nan 4.420 nan 0.000 0.261 139 P C 1.178 178.496 177.300 0.030 0.000 1.173 139 P CA 1.535 64.650 63.100 0.024 0.000 0.760 139 P CB 0.001 31.711 31.700 0.017 0.000 0.783 140 G N 2.822 111.653 108.800 0.051 0.000 2.225 140 G HA2 -0.312 3.650 3.960 0.003 0.000 0.254 140 G HA3 -0.312 3.650 3.960 0.003 0.000 0.254 140 G C 0.457 175.425 174.900 0.114 0.000 0.988 140 G CA 0.303 45.439 45.100 0.060 0.000 0.625 140 G HN 0.525 nan 8.290 nan 0.000 0.527 141 M N 0.599 120.294 119.600 0.159 0.000 3.017 141 M HA 0.312 4.794 4.480 0.003 0.000 0.423 141 M C 1.615 178.130 176.300 0.358 0.000 1.395 141 M CA -0.168 55.332 55.300 0.333 0.000 0.816 141 M CB 1.316 34.174 32.600 0.429 0.000 1.440 141 M HN 0.030 nan 8.290 nan 0.000 0.506 142 V N 1.527 121.568 119.914 0.212 0.000 2.237 142 V HA -0.136 3.986 4.120 0.003 0.000 0.245 142 V C -0.589 175.622 176.094 0.195 0.000 1.046 142 V CA 1.982 64.388 62.300 0.176 0.000 1.007 142 V CB -1.543 30.359 31.823 0.131 0.000 0.638 142 V HN 0.340 nan 8.190 nan 0.000 0.445 143 P HA -0.203 nan 4.420 nan 0.000 0.216 143 P C 1.436 178.851 177.300 0.192 0.000 1.150 143 P CA 1.686 64.850 63.100 0.107 0.000 0.837 143 P CB -0.196 31.529 31.700 0.042 0.000 0.786 144 W N 1.110 122.462 121.300 0.087 0.000 2.338 144 W HA -0.174 4.488 4.660 0.004 0.000 0.304 144 W C 2.498 179.094 176.519 0.127 0.000 1.212 144 W CA 1.651 59.046 57.345 0.084 0.000 1.264 144 W CB -1.276 28.285 29.460 0.167 0.000 1.142 144 W HN 0.098 nan 8.180 nan 0.000 0.512 145 H N -1.321 117.759 119.070 0.017 0.000 2.357 145 H HA -0.128 4.430 4.556 0.003 0.000 0.301 145 H C 2.170 177.458 175.328 -0.067 0.000 1.082 145 H CA 2.040 58.010 56.048 -0.130 0.000 1.342 145 H CB -0.469 29.312 29.762 0.031 0.000 1.389 145 H HN 0.023 nan 8.280 nan 0.000 0.511 146 V N 1.261 121.248 119.914 0.122 0.000 2.307 146 V HA -0.193 3.929 4.120 0.003 0.000 0.245 146 V C 2.753 178.844 176.094 -0.005 0.000 1.045 146 V CA 1.683 64.008 62.300 0.042 0.000 1.024 146 V CB -0.574 31.208 31.823 -0.067 0.000 0.651 146 V HN 0.382 nan 8.190 nan 0.000 0.449 147 V N -2.484 117.442 119.914 0.020 0.000 3.510 147 V HA 0.055 4.177 4.120 0.003 0.000 0.270 147 V C 1.684 177.831 176.094 0.088 0.000 1.201 147 V CA 1.541 63.876 62.300 0.059 0.000 1.166 147 V CB -0.275 31.674 31.823 0.211 0.000 0.825 147 V HN 0.429 nan 8.190 nan 0.000 0.484 148 S N 0.731 116.423 115.700 -0.014 0.000 2.605 148 S HA 0.478 4.950 4.470 0.003 0.000 0.217 148 S C 1.575 176.216 174.600 0.068 0.000 0.958 148 S CA 0.704 58.900 58.200 -0.007 0.000 0.919 148 S CB 0.289 63.256 63.200 -0.389 0.000 0.780 148 S HN 1.305 nan 8.310 nan 0.000 0.507 149 G N 1.031 109.840 108.800 0.016 0.000 2.179 149 G HA2 -0.165 3.797 3.960 0.003 0.000 0.220 149 G HA3 -0.165 3.797 3.960 0.003 0.000 0.220 149 G C 0.408 175.323 174.900 0.026 0.000 0.990 149 G CA -0.401 44.704 45.100 0.007 0.000 0.646 149 G HN 0.667 nan 8.290 nan 0.000 0.517 150 G N 0.755 109.574 108.800 0.031 0.000 3.102 150 G HA2 0.533 4.495 3.960 0.003 0.000 0.264 150 G HA3 0.533 4.495 3.960 0.003 0.000 0.264 150 G C 0.067 175.198 174.900 0.385 0.000 0.788 150 G CA 0.535 45.714 45.100 0.131 0.000 2.029 150 G HN 1.468 nan 8.290 nan 0.000 0.608 151 N N -0.551 118.323 118.700 0.291 0.000 2.745 151 N HA 0.713 5.454 4.740 0.003 0.000 0.256 151 N C -0.051 175.305 175.510 -0.257 0.000 1.268 151 N CA -0.360 52.705 53.050 0.024 0.000 0.887 151 N CB 1.183 39.663 38.487 -0.011 0.000 1.575 151 N HN 0.240 nan 8.380 nan 0.000 0.496 152 G N -0.510 107.747 108.800 -0.905 0.000 2.793 152 G HA2 0.909 4.871 3.960 0.003 0.000 0.248 152 G HA3 0.909 4.871 3.960 0.003 0.000 0.248 152 G C -1.689 172.656 174.900 -0.926 0.000 1.198 152 G CA -0.276 44.316 45.100 -0.845 0.000 0.865 152 G HN 1.121 nan 8.290 nan 0.000 0.534 153 A N -1.006 121.356 122.820 -0.763 0.000 2.610 153 A HA 0.783 5.105 4.320 0.003 0.000 0.291 153 A C -1.178 176.377 177.584 -0.048 0.000 1.086 153 A CA -0.129 51.690 52.037 -0.363 0.000 0.677 153 A CB 1.163 19.903 19.000 -0.432 0.000 1.278 153 A HN 1.899 nan 8.150 nan 0.000 0.414 154 I N -1.640 118.985 120.570 0.091 0.000 2.892 154 I HA 0.851 5.023 4.170 0.003 0.000 0.306 154 I C -0.670 175.478 176.117 0.052 0.000 1.078 154 I CA -1.075 60.273 61.300 0.080 0.000 1.032 154 I CB 2.163 40.275 38.000 0.187 0.000 1.229 154 I HN 0.778 nan 8.210 nan 0.000 0.435 155 M N 5.282 124.880 119.600 -0.002 0.000 2.243 155 M HA 0.543 5.025 4.480 0.003 0.000 0.324 155 M C -1.744 174.593 176.300 0.062 0.000 1.031 155 M CA -0.722 54.596 55.300 0.029 0.000 0.949 155 M CB 1.729 34.297 32.600 -0.052 0.000 1.615 155 M HN 0.556 nan 8.290 nan 0.000 0.430 156 V N 6.908 126.921 119.914 0.165 0.000 2.277 156 V HA 0.318 4.440 4.120 0.003 0.000 0.269 156 V C -0.026 176.180 176.094 0.186 0.000 1.036 156 V CA -0.577 61.804 62.300 0.134 0.000 0.821 156 V CB 0.530 32.462 31.823 0.182 0.000 1.052 156 V HN 0.824 nan 8.190 nan 0.000 0.462 157 L N 6.879 128.089 121.223 -0.021 0.000 2.417 157 L HA 0.342 4.684 4.340 0.003 0.000 0.268 157 L C -2.037 174.853 176.870 0.034 0.000 1.158 157 L CA -1.561 53.236 54.840 -0.073 0.000 0.819 157 L CB 0.954 42.815 42.059 -0.329 0.000 1.112 157 L HN 0.361 nan 8.230 nan 0.000 0.458 158 P HA 0.076 nan 4.420 nan 0.000 0.269 158 P C 0.002 177.411 177.300 0.181 0.000 1.209 158 P CA -0.188 62.972 63.100 0.101 0.000 0.776 158 P CB 0.466 32.195 31.700 0.049 0.000 0.876 159 R N 2.211 122.814 120.500 0.171 0.000 2.200 159 R HA -0.148 4.194 4.340 0.003 0.000 0.234 159 R C 1.273 177.620 176.300 0.078 0.000 1.127 159 R CA 1.261 57.443 56.100 0.137 0.000 0.989 159 R CB -0.175 30.157 30.300 0.054 0.000 0.869 159 R HN 0.651 nan 8.270 nan 0.000 0.459 160 E N 0.389 120.645 120.200 0.093 0.000 2.499 160 E HA 0.148 4.500 4.350 0.003 0.000 0.199 160 E C 0.536 177.163 176.600 0.044 0.000 1.016 160 E CA 0.404 56.860 56.400 0.094 0.000 0.933 160 E CB 0.275 30.070 29.700 0.159 0.000 1.050 160 E HN 0.238 nan 8.360 nan 0.000 0.462 161 G N 1.364 110.162 108.800 -0.004 0.000 2.796 161 G HA2 -0.261 3.701 3.960 0.003 0.000 0.226 161 G HA3 -0.261 3.701 3.960 0.003 0.000 0.226 161 G C -0.395 174.320 174.900 -0.308 0.000 1.381 161 G CA -0.228 44.782 45.100 -0.150 0.000 0.867 161 G HN 0.235 nan 8.290 nan 0.000 0.552 162 L N 0.389 121.359 121.223 -0.421 0.000 2.436 162 L HA 0.640 4.982 4.340 0.003 0.000 0.265 162 L C 0.681 177.225 176.870 -0.543 0.000 1.168 162 L CA -0.393 54.160 54.840 -0.477 0.000 0.815 162 L CB 1.002 42.797 42.059 -0.439 0.000 1.109 162 L HN 0.704 nan 8.230 nan 0.000 0.462 163 H N -1.199 117.817 119.070 -0.090 0.000 2.928 163 H HA 0.267 4.825 4.556 0.003 0.000 0.371 163 H C -0.903 174.405 175.328 -0.034 0.000 1.186 163 H CA -0.927 55.075 56.048 -0.077 0.000 1.134 163 H CB 1.630 31.365 29.762 -0.044 0.000 1.824 163 H HN 0.657 nan 8.280 nan 0.000 0.554 164 D N 0.130 120.507 120.400 -0.039 0.000 2.440 164 D HA 0.119 4.761 4.640 0.003 0.000 0.269 164 D C 1.566 177.886 176.300 0.034 0.000 1.249 164 D CA -0.217 53.712 54.000 -0.119 0.000 1.055 164 D CB 0.024 40.672 40.800 -0.253 0.000 1.104 164 D HN 0.626 nan 8.370 nan 0.000 0.561 165 G N -0.984 107.839 108.800 0.037 0.000 2.422 165 G HA2 -0.231 3.731 3.960 0.003 0.000 0.218 165 G HA3 -0.231 3.731 3.960 0.003 0.000 0.218 165 G C 1.248 176.166 174.900 0.030 0.000 1.140 165 G CA 0.461 45.588 45.100 0.045 0.000 0.775 165 G HN 0.446 nan 8.290 nan 0.000 0.545 166 K N -0.442 119.972 120.400 0.022 0.000 2.426 166 K HA 0.328 4.650 4.320 0.003 0.000 0.193 166 K C 1.559 178.156 176.600 -0.006 0.000 1.028 166 K CA 0.561 56.852 56.287 0.008 0.000 1.047 166 K CB 0.408 32.913 32.500 0.009 0.000 0.821 166 K HN 0.300 nan 8.250 nan 0.000 0.513 167 G N 1.194 109.994 108.800 -0.001 0.000 2.176 167 G HA2 -0.225 3.737 3.960 0.003 0.000 0.232 167 G HA3 -0.225 3.737 3.960 0.003 0.000 0.232 167 G C -0.409 174.510 174.900 0.032 0.000 0.986 167 G CA -0.345 44.729 45.100 -0.043 0.000 0.643 167 G HN 0.106 nan 8.290 nan 0.000 0.522 168 K N 0.911 121.343 120.400 0.053 0.000 2.295 168 K HA 0.664 4.986 4.320 0.003 0.000 0.270 168 K C 0.665 177.323 176.600 0.096 0.000 1.011 168 K CA 0.210 56.536 56.287 0.066 0.000 0.953 168 K CB 0.933 33.432 32.500 -0.002 0.000 0.956 168 K HN 0.883 nan 8.250 nan 0.000 0.477 169 A N 3.344 126.196 122.820 0.054 0.000 2.462 169 A HA 0.316 4.638 4.320 0.003 0.000 0.243 169 A C -0.108 177.312 177.584 -0.274 0.000 1.076 169 A CA -0.366 51.556 52.037 -0.191 0.000 0.773 169 A CB -0.095 18.799 19.000 -0.176 0.000 1.010 169 A HN 0.634 nan 8.150 nan 0.000 0.493 170 L N 2.534 123.517 121.223 -0.400 0.000 2.319 170 L HA 0.444 4.786 4.340 0.003 0.000 0.281 170 L C -0.358 176.401 176.870 -0.185 0.000 1.005 170 L CA -0.208 54.345 54.840 -0.478 0.000 0.828 170 L CB 2.012 43.540 42.059 -0.886 0.000 1.227 170 L HN 0.695 nan 8.230 nan 0.000 0.415 171 T N 1.837 116.421 114.554 0.051 0.000 2.847 171 T HA 0.412 4.764 4.350 0.003 0.000 0.291 171 T C -0.622 174.236 174.700 0.264 0.000 0.998 171 T CA -0.504 61.625 62.100 0.048 0.000 0.967 171 T CB 0.558 69.388 68.868 -0.064 0.000 0.954 171 T HN 0.306 nan 8.240 nan 0.000 0.441 172 Y N 0.770 121.214 120.300 0.240 0.000 2.301 172 Y HA 0.503 5.055 4.550 0.003 0.000 0.325 172 Y C 0.734 176.622 175.900 -0.019 0.000 1.203 172 Y CA -1.005 57.110 58.100 0.026 0.000 1.255 172 Y CB 0.574 38.997 38.460 -0.062 0.000 1.232 172 Y HN 0.416 nan 8.280 nan 0.000 0.501 173 D N 1.276 121.740 120.400 0.107 0.000 2.213 173 D HA -0.020 4.622 4.640 0.003 0.000 0.205 173 D C 0.133 176.491 176.300 0.097 0.000 0.961 173 D CA 1.087 55.120 54.000 0.055 0.000 0.853 173 D CB 0.312 41.133 40.800 0.036 0.000 0.967 173 D HN 0.746 nan 8.370 nan 0.000 0.496 174 K N -0.228 120.259 120.400 0.144 0.000 2.522 174 K HA 0.595 4.917 4.320 0.003 0.000 0.275 174 K C -1.391 175.191 176.600 -0.030 0.000 1.006 174 K CA -0.842 55.484 56.287 0.067 0.000 0.890 174 K CB 2.471 34.925 32.500 -0.077 0.000 1.475 174 K HN -0.073 nan 8.250 nan 0.000 0.441 175 I N 0.994 121.446 120.570 -0.197 0.000 2.619 175 I HA 0.474 4.646 4.170 0.003 0.000 0.292 175 I C -1.951 173.954 176.117 -0.353 0.000 1.100 175 I CA -0.837 60.285 61.300 -0.296 0.000 1.043 175 I CB 1.619 39.425 38.000 -0.323 0.000 1.239 175 I HN 0.680 nan 8.210 nan 0.000 0.420 176 Y N 6.214 126.491 120.300 -0.038 0.000 2.485 176 Y HA 0.432 4.984 4.550 0.003 0.000 0.345 176 Y C -1.065 174.828 175.900 -0.013 0.000 0.998 176 Y CA -0.545 57.511 58.100 -0.072 0.000 1.059 176 Y CB 1.774 40.153 38.460 -0.134 0.000 1.234 176 Y HN 0.429 nan 8.280 nan 0.000 0.461 177 Y N 2.608 122.906 120.300 -0.004 0.000 2.356 177 Y HA 0.642 5.194 4.550 0.003 0.000 0.334 177 Y C -1.394 174.410 175.900 -0.160 0.000 0.958 177 Y CA -1.946 56.111 58.100 -0.073 0.000 1.196 177 Y CB 0.785 39.209 38.460 -0.059 0.000 1.137 177 Y HN 0.347 nan 8.280 nan 0.000 0.485 178 V N 6.777 126.466 119.914 -0.375 0.000 2.318 178 V HA 0.477 4.599 4.120 0.003 0.000 0.271 178 V C 0.613 176.181 176.094 -0.877 0.000 1.030 178 V CA -0.449 61.426 62.300 -0.710 0.000 0.844 178 V CB 0.871 32.234 31.823 -0.767 0.000 1.015 178 V HN 0.998 nan 8.190 nan 0.000 0.460 179 G N 3.588 111.805 108.800 -0.972 0.000 2.333 179 G HA2 0.475 4.437 3.960 0.003 0.000 0.290 179 G HA3 0.475 4.437 3.960 0.003 0.000 0.290 179 G C -0.387 174.344 174.900 -0.280 0.000 1.150 179 G CA -0.285 44.465 45.100 -0.583 0.000 0.895 179 G HN 0.714 nan 8.290 nan 0.000 0.444 180 E N 1.502 121.624 120.200 -0.130 0.000 2.156 180 E HA 0.379 4.731 4.350 0.003 0.000 0.279 180 E C -0.722 175.850 176.600 -0.048 0.000 0.965 180 E CA -0.686 55.767 56.400 0.088 0.000 0.789 180 E CB 1.137 31.032 29.700 0.326 0.000 1.098 180 E HN 0.332 nan 8.360 nan 0.000 0.397 181 Q N 3.739 123.450 119.800 -0.149 0.000 2.325 181 Q HA 0.187 4.529 4.340 0.003 0.000 0.270 181 Q C -1.683 174.064 176.000 -0.422 0.000 1.020 181 Q CA -0.826 54.754 55.803 -0.372 0.000 0.785 181 Q CB 1.232 29.572 28.738 -0.664 0.000 1.259 181 Q HN 0.541 nan 8.270 nan 0.000 0.452 182 D N 3.405 123.605 120.400 -0.334 0.000 2.295 182 D HA 0.234 4.876 4.640 0.003 0.000 0.248 182 D C -0.777 175.275 176.300 -0.414 0.000 1.154 182 D CA -0.090 53.720 54.000 -0.317 0.000 0.857 182 D CB 0.331 41.045 40.800 -0.144 0.000 1.117 182 D HN 0.206 nan 8.370 nan 0.000 0.468 183 F N 1.151 120.925 119.950 -0.294 0.000 2.492 183 F HA 0.370 4.899 4.527 0.003 0.000 0.327 183 F C -0.395 175.146 175.800 -0.433 0.000 1.079 183 F CA -1.035 56.841 58.000 -0.207 0.000 0.967 183 F CB 1.519 40.409 39.000 -0.184 0.000 1.169 183 F HN 0.192 nan 8.300 nan 0.000 0.472 184 Y N 1.641 122.108 120.300 0.278 0.000 2.749 184 Y HA 0.491 5.043 4.550 0.003 0.000 0.343 184 Y C -0.706 175.307 175.900 0.188 0.000 1.015 184 Y CA -0.976 57.244 58.100 0.200 0.000 1.270 184 Y CB 1.033 39.578 38.460 0.140 0.000 1.097 184 Y HN 0.144 nan 8.280 nan 0.000 0.571 185 V N 4.488 124.571 119.914 0.280 0.000 2.383 185 V HA 0.363 4.485 4.120 0.003 0.000 0.275 185 V C -2.145 174.179 176.094 0.384 0.000 1.036 185 V CA -2.395 60.057 62.300 0.252 0.000 0.889 185 V CB 1.195 33.031 31.823 0.023 0.000 0.985 185 V HN 0.412 nan 8.190 nan 0.000 0.459 186 P HA 0.223 nan 4.420 nan 0.000 0.267 186 P C -0.395 177.074 177.300 0.282 0.000 1.200 186 P CA 0.097 63.376 63.100 0.297 0.000 0.772 186 P CB 0.527 32.430 31.700 0.338 0.000 0.855 187 R N 1.427 122.011 120.500 0.140 0.000 2.740 187 R HA 0.346 4.688 4.340 0.003 0.000 0.282 187 R C -0.098 176.204 176.300 0.005 0.000 0.969 187 R CA -0.869 55.233 56.100 0.004 0.000 0.918 187 R CB 1.272 31.488 30.300 -0.141 0.000 1.175 187 R HN 0.500 nan 8.270 nan 0.000 0.464 188 D N 0.016 120.399 120.400 -0.029 0.000 2.433 188 D HA -0.055 4.587 4.640 0.003 0.000 0.255 188 D C 0.727 177.007 176.300 -0.034 0.000 1.226 188 D CA -0.439 53.547 54.000 -0.023 0.000 1.015 188 D CB 0.468 41.249 40.800 -0.032 0.000 1.091 188 D HN 0.631 nan 8.370 nan 0.000 0.527 189 E N -0.531 119.655 120.200 -0.024 0.000 2.171 189 E HA -0.266 4.086 4.350 0.003 0.000 0.197 189 E C 0.846 177.425 176.600 -0.035 0.000 0.997 189 E CA 1.144 57.529 56.400 -0.024 0.000 0.810 189 E CB -0.498 29.192 29.700 -0.017 0.000 0.738 189 E HN 0.319 nan 8.360 nan 0.000 0.467 190 N N 0.283 118.957 118.700 -0.043 0.000 2.398 190 N HA 0.049 4.791 4.740 0.003 0.000 0.188 190 N C 0.970 176.436 175.510 -0.073 0.000 1.122 190 N CA 0.912 53.932 53.050 -0.049 0.000 0.866 190 N CB 1.113 39.575 38.487 -0.042 0.000 0.970 190 N HN 0.468 nan 8.380 nan 0.000 0.462 191 G N 0.616 109.358 108.800 -0.097 0.000 2.157 191 G HA2 -0.287 3.675 3.960 0.003 0.000 0.248 191 G HA3 -0.287 3.675 3.960 0.003 0.000 0.248 191 G C 0.086 174.838 174.900 -0.247 0.000 0.979 191 G CA 0.042 45.046 45.100 -0.159 0.000 0.650 191 G HN 0.237 nan 8.290 nan 0.000 0.529 192 K N 0.199 120.495 120.400 -0.175 0.000 2.249 192 K HA 0.566 4.888 4.320 0.003 0.000 0.280 192 K C 0.251 176.757 176.600 -0.157 0.000 1.033 192 K CA -0.505 55.687 56.287 -0.159 0.000 0.946 192 K CB 0.213 32.675 32.500 -0.063 0.000 1.005 192 K HN 0.275 nan 8.250 nan 0.000 0.469 193 Y N 2.074 122.384 120.300 0.016 0.000 2.511 193 Y HA -0.001 4.551 4.550 0.003 0.000 0.332 193 Y C 0.786 176.680 175.900 -0.010 0.000 1.177 193 Y CA 0.232 58.349 58.100 0.030 0.000 1.422 193 Y CB 0.584 39.072 38.460 0.047 0.000 1.271 193 Y HN 0.277 nan 8.280 nan 0.000 0.550 194 K N 3.790 124.277 120.400 0.145 0.000 2.118 194 K HA 0.355 4.677 4.320 0.003 0.000 0.264 194 K C -0.644 175.883 176.600 -0.123 0.000 1.000 194 K CA -0.781 55.465 56.287 -0.068 0.000 0.929 194 K CB 0.918 33.318 32.500 -0.166 0.000 1.021 194 K HN 0.509 nan 8.250 nan 0.000 0.463 195 K N 1.655 121.885 120.400 -0.282 0.000 2.267 195 K HA 0.405 4.727 4.320 0.003 0.000 0.246 195 K C -1.214 175.138 176.600 -0.413 0.000 0.954 195 K CA -0.746 55.434 56.287 -0.180 0.000 0.824 195 K CB 1.261 33.720 32.500 -0.068 0.000 1.167 195 K HN 0.370 nan 8.250 nan 0.000 0.431 196 Y N 0.018 120.417 120.300 0.165 0.000 2.545 196 Y HA 0.166 4.718 4.550 0.003 0.000 0.348 196 Y C 1.090 177.131 175.900 0.235 0.000 1.002 196 Y CA -0.805 57.394 58.100 0.165 0.000 1.039 196 Y CB 1.904 40.443 38.460 0.130 0.000 1.271 196 Y HN 0.638 nan 8.280 nan 0.000 0.467 197 E N 1.408 121.769 120.200 0.267 0.000 2.046 197 E HA 0.096 4.448 4.350 0.003 0.000 0.190 197 E C 0.009 176.717 176.600 0.180 0.000 0.982 197 E CA 1.044 57.560 56.400 0.192 0.000 0.800 197 E CB 0.202 29.969 29.700 0.112 0.000 0.756 197 E HN 0.564 nan 8.360 nan 0.000 0.449 198 A N 0.047 122.873 122.820 0.009 0.000 2.469 198 A HA 0.408 4.730 4.320 0.003 0.000 0.299 198 A C -2.230 175.067 177.584 -0.478 0.000 1.098 198 A CA -1.413 50.525 52.037 -0.165 0.000 0.737 198 A CB 0.946 19.927 19.000 -0.032 0.000 1.312 198 A HN -0.194 nan 8.150 nan 0.000 0.414 199 P HA -0.131 nan 4.420 nan 0.000 0.215 199 P C 1.646 178.995 177.300 0.080 0.000 1.157 199 P CA 2.279 65.223 63.100 -0.260 0.000 0.874 199 P CB 0.101 31.807 31.700 0.009 0.000 0.790 200 G N -0.170 108.675 108.800 0.073 0.000 2.448 200 G HA2 -0.240 3.722 3.960 0.003 0.000 0.219 200 G HA3 -0.240 3.722 3.960 0.003 0.000 0.219 200 G C 1.143 175.992 174.900 -0.084 0.000 1.127 200 G CA 0.787 45.885 45.100 -0.003 0.000 0.766 200 G HN 0.193 nan 8.290 nan 0.000 0.552 201 D N 1.054 121.409 120.400 -0.074 0.000 2.178 201 D HA -0.047 4.595 4.640 0.003 0.000 0.201 201 D C 2.619 178.778 176.300 -0.236 0.000 0.980 201 D CA 1.162 55.139 54.000 -0.038 0.000 0.842 201 D CB -0.210 40.662 40.800 0.119 0.000 0.948 201 D HN 0.374 nan 8.370 nan 0.000 0.472 202 A N -0.399 122.105 122.820 -0.527 0.000 2.169 202 A HA -0.068 4.254 4.320 0.003 0.000 0.212 202 A C 1.877 179.193 177.584 -0.446 0.000 1.153 202 A CA 0.091 51.535 52.037 -0.988 0.000 0.756 202 A CB -0.573 17.864 19.000 -0.938 0.000 0.813 202 A HN 0.214 nan 8.150 nan 0.000 0.471 203 Y N 0.870 120.885 120.300 -0.476 0.000 2.053 203 Y HA -0.314 4.238 4.550 0.003 0.000 0.277 203 Y C 2.381 178.020 175.900 -0.435 0.000 1.159 203 Y CA 2.577 60.264 58.100 -0.688 0.000 1.125 203 Y CB -0.167 37.774 38.460 -0.865 0.000 0.969 203 Y HN 0.508 nan 8.280 nan 0.000 0.492 204 E N -0.346 119.767 120.200 -0.145 0.000 2.051 204 E HA -0.246 4.106 4.350 0.003 0.000 0.192 204 E C 1.741 178.257 176.600 -0.140 0.000 0.991 204 E CA 1.663 57.999 56.400 -0.107 0.000 0.799 204 E CB -0.192 29.497 29.700 -0.018 0.000 0.748 204 E HN 0.501 nan 8.360 nan 0.000 0.449 205 D N -0.323 120.016 120.400 -0.101 0.000 2.144 205 D HA -0.120 4.522 4.640 0.003 0.000 0.199 205 D C 1.901 178.177 176.300 -0.040 0.000 0.984 205 D CA 1.557 55.546 54.000 -0.019 0.000 0.834 205 D CB -0.406 40.455 40.800 0.102 0.000 0.955 205 D HN 0.203 nan 8.370 nan 0.000 0.465 206 T N 0.173 114.649 114.554 -0.130 0.000 2.812 206 T HA -0.047 4.305 4.350 0.003 0.000 0.264 206 T C 2.242 176.857 174.700 -0.142 0.000 1.042 206 T CA 0.448 62.506 62.100 -0.069 0.000 1.140 206 T CB -0.194 68.652 68.868 -0.037 0.000 0.870 206 T HN -0.034 nan 8.240 nan 0.000 0.445 207 V N 1.737 121.454 119.914 -0.328 0.000 2.407 207 V HA -0.178 3.944 4.120 0.003 0.000 0.248 207 V C 2.498 178.497 176.094 -0.158 0.000 1.055 207 V CA 1.588 63.703 62.300 -0.307 0.000 1.049 207 V CB -0.539 31.027 31.823 -0.428 0.000 0.662 207 V HN 0.447 nan 8.190 nan 0.000 0.455 208 K N 0.092 120.429 120.400 -0.104 0.000 2.032 208 K HA -0.185 4.137 4.320 0.003 0.000 0.209 208 K C 2.023 178.620 176.600 -0.005 0.000 1.048 208 K CA 1.945 58.207 56.287 -0.041 0.000 0.927 208 K CB -0.211 32.281 32.500 -0.013 0.000 0.712 208 K HN 0.358 nan 8.250 nan 0.000 0.441 209 V N 1.331 121.264 119.914 0.032 0.000 2.343 209 V HA -0.268 3.854 4.120 0.003 0.000 0.247 209 V C 2.378 178.524 176.094 0.087 0.000 1.051 209 V CA 1.927 64.297 62.300 0.116 0.000 1.036 209 V CB -0.431 31.523 31.823 0.219 0.000 0.654 209 V HN 0.384 nan 8.190 nan 0.000 0.451 210 M N -0.600 118.942 119.600 -0.097 0.000 2.149 210 M HA -0.184 4.298 4.480 0.003 0.000 0.261 210 M C 2.374 178.542 176.300 -0.220 0.000 1.064 210 M CA 1.820 56.868 55.300 -0.419 0.000 1.102 210 M CB -0.428 31.908 32.600 -0.440 0.000 1.369 210 M HN 0.161 nan 8.290 nan 0.000 0.408 211 R N -0.358 120.077 120.500 -0.108 0.000 2.237 211 R HA -0.079 4.263 4.340 0.003 0.000 0.219 211 R C 2.141 178.435 176.300 -0.009 0.000 1.080 211 R CA 1.631 57.697 56.100 -0.057 0.000 0.995 211 R CB -0.534 29.740 30.300 -0.043 0.000 0.875 211 R HN 0.526 nan 8.270 nan 0.000 0.462 212 T N -1.552 113.017 114.554 0.026 0.000 3.072 212 T HA 0.011 4.363 4.350 0.003 0.000 0.266 212 T C 1.131 175.881 174.700 0.083 0.000 1.127 212 T CA 0.374 62.510 62.100 0.060 0.000 1.107 212 T CB -0.195 68.727 68.868 0.089 0.000 0.910 212 T HN 0.302 nan 8.240 nan 0.000 0.513 213 L N 0.168 121.445 121.223 0.091 0.000 4.179 213 L HA -0.142 4.200 4.340 0.003 0.000 0.418 213 L C -0.406 176.595 176.870 0.218 0.000 1.168 213 L CA 0.633 55.554 54.840 0.135 0.000 0.972 213 L CB -2.822 39.282 42.059 0.075 0.000 2.005 213 L HN 0.374 nan 8.230 nan 0.000 0.935 214 T N 0.122 114.838 114.554 0.271 0.000 2.912 214 T HA 0.457 4.809 4.350 0.003 0.000 0.326 214 T C -2.275 172.513 174.700 0.147 0.000 1.080 214 T CA -1.133 61.072 62.100 0.175 0.000 1.000 214 T CB 1.729 70.662 68.868 0.108 0.000 1.008 214 T HN -0.126 nan 8.240 nan 0.000 0.473 215 P HA 0.132 nan 4.420 nan 0.000 0.269 215 P C 1.232 178.425 177.300 -0.178 0.000 1.209 215 P CA -0.241 62.552 63.100 -0.511 0.000 0.776 215 P CB 0.560 31.949 31.700 -0.519 0.000 0.876 216 T N -1.197 113.306 114.554 -0.085 0.000 2.985 216 T HA -0.024 4.328 4.350 0.003 0.000 0.266 216 T C 0.267 174.859 174.700 -0.179 0.000 1.076 216 T CA 1.015 63.131 62.100 0.027 0.000 1.135 216 T CB -0.562 68.485 68.868 0.299 0.000 0.890 216 T HN 0.450 nan 8.240 nan 0.000 0.480 217 H N -0.612 118.392 119.070 -0.109 0.000 2.806 217 H HA 0.713 5.271 4.556 0.003 0.000 0.367 217 H C -1.390 173.857 175.328 -0.135 0.000 1.136 217 H CA -0.955 55.039 56.048 -0.089 0.000 1.178 217 H CB 2.199 31.945 29.762 -0.026 0.000 1.718 217 H HN 0.024 nan 8.280 nan 0.000 0.540 218 V N 3.240 123.117 119.914 -0.061 0.000 2.482 218 V HA 0.541 4.663 4.120 0.003 0.000 0.295 218 V C -0.504 175.450 176.094 -0.233 0.000 1.026 218 V CA -0.793 61.413 62.300 -0.156 0.000 0.856 218 V CB 1.354 33.069 31.823 -0.181 0.000 1.001 218 V HN 0.693 nan 8.190 nan 0.000 0.424 219 V N 1.330 121.112 119.914 -0.220 0.000 3.078 219 V HA 0.785 4.907 4.120 0.003 0.000 0.311 219 V C -1.262 174.725 176.094 -0.177 0.000 1.138 219 V CA -0.808 61.339 62.300 -0.255 0.000 1.007 219 V CB 2.430 34.225 31.823 -0.047 0.000 1.045 219 V HN 0.433 nan 8.190 nan 0.000 0.432 220 F N 1.429 121.308 119.950 -0.118 0.000 2.422 220 F HA 0.572 5.101 4.527 0.003 0.000 0.333 220 F C 1.281 176.982 175.800 -0.164 0.000 1.095 220 F CA -0.745 57.154 58.000 -0.169 0.000 1.038 220 F CB 0.602 39.504 39.000 -0.163 0.000 1.156 220 F HN 0.943 nan 8.300 nan 0.000 0.483 221 N N 1.313 120.006 118.700 -0.012 0.000 2.721 221 N HA -0.242 4.500 4.740 0.003 0.000 0.249 221 N C 1.010 176.508 175.510 -0.019 0.000 1.072 221 N CA 0.636 53.642 53.050 -0.074 0.000 0.710 221 N CB -0.705 37.726 38.487 -0.094 0.000 0.993 221 N HN 1.178 nan 8.380 nan 0.000 0.547 222 G N -2.099 106.709 108.800 0.014 0.000 2.176 222 G HA2 -0.036 3.926 3.960 0.003 0.000 0.253 222 G HA3 -0.036 3.926 3.960 0.003 0.000 0.253 222 G C -0.027 174.938 174.900 0.108 0.000 0.979 222 G CA 0.672 45.826 45.100 0.091 0.000 0.641 222 G HN 1.352 nan 8.290 nan 0.000 0.530 223 A N -1.309 121.537 122.820 0.042 0.000 2.605 223 A HA 0.749 5.071 4.320 0.003 0.000 0.294 223 A C -0.158 177.407 177.584 -0.031 0.000 1.062 223 A CA 0.092 52.129 52.037 0.001 0.000 0.682 223 A CB 1.018 19.999 19.000 -0.033 0.000 1.278 223 A HN 1.482 nan 8.150 nan 0.000 0.410 224 V N 1.600 121.493 119.914 -0.034 0.000 2.584 224 V HA 0.361 4.483 4.120 0.003 0.000 0.303 224 V C 1.708 177.760 176.094 -0.069 0.000 1.035 224 V CA 2.075 64.337 62.300 -0.063 0.000 1.172 224 V CB 0.222 32.028 31.823 -0.029 0.000 0.896 224 V HN 2.495 nan 8.190 nan 0.000 0.486 225 G N 3.914 112.654 108.800 -0.099 0.000 2.168 225 G HA2 -0.255 3.707 3.960 0.003 0.000 0.263 225 G HA3 -0.255 3.707 3.960 0.003 0.000 0.263 225 G C 0.990 175.842 174.900 -0.081 0.000 0.977 225 G CA 0.509 45.550 45.100 -0.098 0.000 0.659 225 G HN 1.427 nan 8.290 nan 0.000 0.533 226 A N -0.574 122.208 122.820 -0.063 0.000 1.978 226 A HA 0.299 4.621 4.320 0.003 0.000 0.220 226 A C 1.910 179.452 177.584 -0.068 0.000 1.170 226 A CA 1.681 53.689 52.037 -0.049 0.000 0.636 226 A CB -0.137 18.843 19.000 -0.034 0.000 0.810 226 A HN 0.985 nan 8.150 nan 0.000 0.448 227 L N 0.462 121.635 121.223 -0.085 0.000 3.141 227 L HA 0.197 4.539 4.340 0.003 0.000 0.267 227 L C 0.429 177.204 176.870 -0.159 0.000 1.281 227 L CA -0.009 54.749 54.840 -0.137 0.000 1.037 227 L CB 0.074 42.036 42.059 -0.160 0.000 1.407 227 L HN 0.431 nan 8.230 nan 0.000 0.566 228 T N -4.252 110.204 114.554 -0.163 0.000 2.883 228 T HA 0.804 5.156 4.350 0.003 0.000 0.284 228 T C 0.827 175.498 174.700 -0.047 0.000 1.041 228 T CA 0.058 62.021 62.100 -0.227 0.000 1.007 228 T CB 2.354 70.947 68.868 -0.458 0.000 1.220 228 T HN 0.249 nan 8.240 nan 0.000 0.552 229 G N 1.145 109.986 108.800 0.068 0.000 2.622 229 G HA2 -0.309 3.653 3.960 0.003 0.000 0.307 229 G HA3 -0.309 3.653 3.960 0.003 0.000 0.307 229 G C 0.427 175.366 174.900 0.066 0.000 1.226 229 G CA 0.684 45.835 45.100 0.085 0.000 0.997 229 G HN 0.811 nan 8.290 nan 0.000 0.551 230 D N 1.104 121.529 120.400 0.042 0.000 2.371 230 D HA 0.036 4.678 4.640 0.003 0.000 0.221 230 D C 1.953 178.273 176.300 0.033 0.000 0.986 230 D CA 1.022 55.045 54.000 0.039 0.000 0.899 230 D CB 0.021 40.842 40.800 0.034 0.000 0.902 230 D HN 0.526 nan 8.370 nan 0.000 0.530 231 K N 0.328 120.736 120.400 0.013 0.000 2.440 231 K HA 0.324 4.646 4.320 0.003 0.000 0.206 231 K C 0.291 176.847 176.600 -0.073 0.000 1.025 231 K CA -0.317 55.966 56.287 -0.007 0.000 1.135 231 K CB 1.197 33.688 32.500 -0.015 0.000 0.856 231 K HN -0.059 nan 8.250 nan 0.000 0.502 232 A N 1.252 124.041 122.820 -0.051 0.000 2.445 232 A HA 0.216 4.538 4.320 0.003 0.000 0.242 232 A C 0.313 177.753 177.584 -0.239 0.000 1.075 232 A CA -0.139 51.831 52.037 -0.112 0.000 0.777 232 A CB 0.114 19.134 19.000 0.034 0.000 1.013 232 A HN 0.239 nan 8.150 nan 0.000 0.493 233 M N 1.256 120.516 119.600 -0.567 0.000 2.226 233 M HA 0.330 4.812 4.480 0.003 0.000 0.324 233 M C 0.774 176.873 176.300 -0.335 0.000 1.112 233 M CA 0.403 55.211 55.300 -0.820 0.000 1.176 233 M CB 0.792 32.233 32.600 -1.931 0.000 1.430 233 M HN 0.866 nan 8.290 nan 0.000 0.462 234 T N -0.806 113.746 114.554 -0.004 0.000 2.907 234 T HA 0.937 5.289 4.350 0.003 0.000 0.292 234 T C -0.840 173.985 174.700 0.209 0.000 1.043 234 T CA -0.854 61.329 62.100 0.137 0.000 1.003 234 T CB 2.029 70.981 68.868 0.140 0.000 1.084 234 T HN 0.880 nan 8.240 nan 0.000 0.483 235 A N 0.607 123.432 122.820 0.009 0.000 2.557 235 A HA 0.992 5.314 4.320 0.003 0.000 0.292 235 A C -1.143 176.371 177.584 -0.117 0.000 1.139 235 A CA -0.696 51.285 52.037 -0.092 0.000 0.665 235 A CB 0.859 19.630 19.000 -0.381 0.000 1.285 235 A HN 1.773 nan 8.150 nan 0.000 0.433 236 A N -0.538 122.242 122.820 -0.066 0.000 2.423 236 A HA 0.718 5.040 4.320 0.003 0.000 0.304 236 A C -0.454 177.147 177.584 0.029 0.000 1.104 236 A CA -0.507 51.525 52.037 -0.008 0.000 0.757 236 A CB 0.949 19.965 19.000 0.027 0.000 1.313 236 A HN 1.605 nan 8.150 nan 0.000 0.423 237 V N 1.225 121.179 119.914 0.067 0.000 2.694 237 V HA 0.381 4.503 4.120 0.003 0.000 0.306 237 V C 1.640 177.774 176.094 0.066 0.000 1.054 237 V CA 2.117 64.476 62.300 0.098 0.000 1.161 237 V CB 0.336 32.214 31.823 0.090 0.000 0.916 237 V HN 2.140 nan 8.190 nan 0.000 0.490 238 G N 3.554 112.387 108.800 0.056 0.000 2.225 238 G HA2 -0.221 3.741 3.960 0.003 0.000 0.254 238 G HA3 -0.221 3.741 3.960 0.003 0.000 0.254 238 G C 0.131 175.050 174.900 0.032 0.000 0.988 238 G CA 0.216 45.333 45.100 0.028 0.000 0.625 238 G HN 0.668 nan 8.290 nan 0.000 0.527 239 E N 0.967 121.204 120.200 0.062 0.000 2.313 239 E HA 0.421 4.773 4.350 0.003 0.000 0.276 239 E C 0.058 176.685 176.600 0.045 0.000 1.031 239 E CA -0.179 56.258 56.400 0.063 0.000 0.857 239 E CB 0.575 30.322 29.700 0.078 0.000 1.040 239 E HN 0.309 nan 8.360 nan 0.000 0.408 240 K N 1.989 122.377 120.400 -0.020 0.000 2.211 240 K HA 0.382 4.704 4.320 0.003 0.000 0.275 240 K C -0.979 175.488 176.600 -0.221 0.000 1.024 240 K CA -0.510 55.658 56.287 -0.198 0.000 0.887 240 K CB 1.507 33.916 32.500 -0.152 0.000 1.084 240 K HN 0.153 nan 8.250 nan 0.000 0.463 241 V N 4.190 123.920 119.914 -0.307 0.000 2.588 241 V HA 0.325 4.447 4.120 0.003 0.000 0.304 241 V C -0.939 174.991 176.094 -0.273 0.000 1.042 241 V CA -1.042 61.180 62.300 -0.130 0.000 0.877 241 V CB 1.726 33.657 31.823 0.180 0.000 0.996 241 V HN 0.564 nan 8.190 nan 0.000 0.425 242 L N 5.985 127.059 121.223 -0.249 0.000 2.282 242 L HA 0.654 4.996 4.340 0.003 0.000 0.288 242 L C -0.624 176.219 176.870 -0.045 0.000 1.033 242 L CA 0.180 54.908 54.840 -0.186 0.000 0.807 242 L CB 1.134 42.907 42.059 -0.476 0.000 1.209 242 L HN 0.557 nan 8.230 nan 0.000 0.423 243 I N 5.945 126.567 120.570 0.087 0.000 2.382 243 I HA 0.339 4.511 4.170 0.003 0.000 0.285 243 I C -0.687 175.555 176.117 0.207 0.000 1.007 243 I CA -0.760 60.630 61.300 0.150 0.000 1.142 243 I CB 1.631 39.717 38.000 0.144 0.000 1.289 243 I HN 0.218 nan 8.210 nan 0.000 0.453 244 V N 5.674 125.696 119.914 0.180 0.000 2.465 244 V HA 0.297 4.419 4.120 0.003 0.000 0.279 244 V C -0.492 175.798 176.094 0.327 0.000 1.045 244 V CA -0.426 62.004 62.300 0.217 0.000 0.938 244 V CB 1.281 33.165 31.823 0.100 0.000 0.986 244 V HN 0.648 nan 8.190 nan 0.000 0.467 245 H N 2.544 121.758 119.070 0.240 0.000 2.667 245 H HA 0.660 5.217 4.556 0.003 0.000 0.353 245 H C -0.331 175.101 175.328 0.172 0.000 1.072 245 H CA -0.191 55.980 56.048 0.206 0.000 1.214 245 H CB 1.632 31.535 29.762 0.237 0.000 1.600 245 H HN 0.799 nan 8.280 nan 0.000 0.527 246 S N 4.536 120.415 115.700 0.299 0.000 2.568 246 S HA 0.474 4.946 4.470 0.003 0.000 0.293 246 S C -1.147 173.554 174.600 0.169 0.000 1.089 246 S CA -0.956 57.378 58.200 0.222 0.000 0.945 246 S CB 2.458 65.766 63.200 0.179 0.000 1.077 246 S HN 0.613 nan 8.310 nan 0.000 0.485 247 Q N 0.621 120.477 119.800 0.094 0.000 2.374 247 Q HA 0.490 4.832 4.340 0.003 0.000 0.250 247 Q C 0.079 176.081 176.000 0.003 0.000 0.918 247 Q CA -0.345 55.482 55.803 0.040 0.000 0.778 247 Q CB 1.652 30.413 28.738 0.039 0.000 1.328 247 Q HN 0.976 nan 8.270 nan 0.000 0.445 248 A N 3.074 125.877 122.820 -0.028 0.000 2.167 248 A HA -0.038 4.284 4.320 0.003 0.000 0.214 248 A C 1.195 178.744 177.584 -0.060 0.000 1.151 248 A CA 1.542 53.550 52.037 -0.049 0.000 0.735 248 A CB 0.150 19.097 19.000 -0.089 0.000 0.802 248 A HN 0.616 nan 8.150 nan 0.000 0.467 249 N N -1.761 116.917 118.700 -0.036 0.000 2.211 249 N HA 0.143 4.885 4.740 0.003 0.000 0.216 249 N C 0.087 175.606 175.510 0.015 0.000 1.240 249 N CA 0.020 53.059 53.050 -0.019 0.000 0.895 249 N CB 0.547 39.029 38.487 -0.008 0.000 1.102 249 N HN 0.350 nan 8.380 nan 0.000 0.498 250 R N 0.187 120.693 120.500 0.011 0.000 2.604 250 R HA 0.227 4.569 4.340 0.003 0.000 0.270 250 R C -1.576 174.709 176.300 -0.025 0.000 1.052 250 R CA -0.621 55.491 56.100 0.020 0.000 0.902 250 R CB 0.852 31.183 30.300 0.052 0.000 1.233 250 R HN -0.007 nan 8.270 nan 0.000 0.455 251 D N 1.393 121.774 120.400 -0.033 0.000 2.449 251 D HA 0.109 4.751 4.640 0.003 0.000 0.236 251 D C -0.123 176.084 176.300 -0.156 0.000 1.149 251 D CA 0.780 54.685 54.000 -0.158 0.000 0.878 251 D CB 1.421 42.209 40.800 -0.019 0.000 1.198 251 D HN 0.454 nan 8.370 nan 0.000 0.446 252 T N -0.477 113.886 114.554 -0.318 0.000 2.864 252 T HA 0.578 4.930 4.350 0.003 0.000 0.299 252 T C -1.467 173.048 174.700 -0.309 0.000 1.166 252 T CA -1.022 60.945 62.100 -0.223 0.000 1.007 252 T CB 1.096 69.877 68.868 -0.145 0.000 1.219 252 T HN 0.519 nan 8.240 nan 0.000 0.506 253 R N 2.021 122.398 120.500 -0.205 0.000 2.629 253 R HA 0.399 4.741 4.340 0.003 0.000 0.275 253 R C -3.212 172.853 176.300 -0.391 0.000 1.719 253 R CA -1.792 54.206 56.100 -0.170 0.000 1.472 253 R CB 0.726 31.070 30.300 0.073 0.000 1.237 253 R HN 0.323 nan 8.270 nan 0.000 0.589 254 P HA 0.025 nan 4.420 nan 0.000 0.269 254 P C -1.059 175.501 177.300 -1.234 0.000 1.209 254 P CA 0.193 62.646 63.100 -1.078 0.000 0.776 254 P CB 0.432 31.365 31.700 -1.277 0.000 0.876 255 H N 1.336 119.802 119.070 -1.006 0.000 3.026 255 H HA 0.491 5.049 4.556 0.003 0.000 0.352 255 H C -1.686 173.446 175.328 -0.327 0.000 1.090 255 H CA -0.927 54.739 56.048 -0.637 0.000 1.268 255 H CB 0.795 30.433 29.762 -0.207 0.000 1.816 255 H HN 0.183 nan 8.280 nan 0.000 0.518 256 L N 6.885 127.932 121.223 -0.294 0.000 2.270 256 L HA 0.396 4.737 4.340 0.003 0.000 0.286 256 L C -0.924 175.973 176.870 0.045 0.000 1.059 256 L CA -0.159 54.720 54.840 0.065 0.000 0.839 256 L CB -0.051 42.004 42.059 -0.006 0.000 1.221 256 L HN 0.613 nan 8.230 nan 0.000 0.431 257 I N 6.492 127.295 120.570 0.388 0.000 2.505 257 I HA 0.273 4.445 4.170 0.003 0.000 0.287 257 I C 1.377 177.665 176.117 0.284 0.000 1.104 257 I CA 0.822 62.360 61.300 0.398 0.000 1.387 257 I CB 0.069 38.280 38.000 0.353 0.000 1.404 257 I HN 0.909 nan 8.210 nan 0.000 0.528 258 G N 4.127 113.023 108.800 0.160 0.000 2.213 258 G HA2 -0.152 3.810 3.960 0.003 0.000 0.226 258 G HA3 -0.152 3.810 3.960 0.003 0.000 0.226 258 G C 0.285 175.308 174.900 0.205 0.000 0.992 258 G CA -0.249 44.908 45.100 0.096 0.000 0.632 258 G HN 0.941 nan 8.290 nan 0.000 0.511 259 G N -1.321 107.485 108.800 0.011 0.000 3.262 259 G HA2 0.772 4.734 3.960 0.003 0.000 0.229 259 G HA3 0.772 4.734 3.960 0.003 0.000 0.229 259 G C -0.870 173.478 174.900 -0.921 0.000 1.280 259 G CA -0.146 44.732 45.100 -0.370 0.000 0.951 259 G HN 0.627 nan 8.290 nan 0.000 0.589 260 H N -2.583 115.969 119.070 -0.864 0.000 2.960 260 H HA 0.547 5.105 4.556 0.003 0.000 0.323 260 H C -0.079 174.955 175.328 -0.490 0.000 1.326 260 H CA -0.178 55.608 56.048 -0.436 0.000 1.124 260 H CB 1.659 31.312 29.762 -0.181 0.000 1.853 260 H HN 0.791 nan 8.280 nan 0.000 0.536 261 G N 0.270 108.997 108.800 -0.121 0.000 2.504 261 G HA2 0.137 4.099 3.960 0.003 0.000 0.326 261 G HA3 0.137 4.099 3.960 0.003 0.000 0.326 261 G C -0.199 174.564 174.900 -0.228 0.000 1.073 261 G CA -0.366 44.471 45.100 -0.439 0.000 1.030 261 G HN 0.571 nan 8.290 nan 0.000 0.448 262 D N 1.184 121.565 120.400 -0.031 0.000 2.123 262 D HA -0.064 4.578 4.640 0.003 0.000 0.196 262 D C -0.077 175.857 176.300 -0.611 0.000 0.992 262 D CA 1.586 55.464 54.000 -0.204 0.000 0.833 262 D CB 0.094 40.883 40.800 -0.019 0.000 0.954 262 D HN 0.502 nan 8.370 nan 0.000 0.455 263 Y N -1.046 119.132 120.300 -0.204 0.000 2.406 263 Y HA 0.485 5.037 4.550 0.003 0.000 0.340 263 Y C -0.434 175.122 175.900 -0.572 0.000 0.975 263 Y CA -0.969 56.857 58.100 -0.455 0.000 1.056 263 Y CB 2.310 40.394 38.460 -0.627 0.000 1.210 263 Y HN -0.425 nan 8.280 nan 0.000 0.448 264 V N 2.504 122.110 119.914 -0.513 0.000 2.482 264 V HA 0.200 4.322 4.120 0.003 0.000 0.295 264 V C -1.021 174.849 176.094 -0.373 0.000 1.026 264 V CA -1.166 60.844 62.300 -0.482 0.000 0.856 264 V CB 1.481 32.925 31.823 -0.632 0.000 1.001 264 V HN 0.783 nan 8.190 nan 0.000 0.424 265 W N 4.105 125.402 121.300 -0.006 0.000 2.081 265 W HA 0.317 4.979 4.660 0.003 0.000 0.433 265 W C 1.116 177.627 176.519 -0.014 0.000 0.876 265 W CA -0.184 57.176 57.345 0.025 0.000 1.631 265 W CB 0.409 29.924 29.460 0.091 0.000 1.757 265 W HN 0.827 nan 8.180 nan 0.000 0.298 266 A N 1.743 124.637 122.820 0.123 0.000 1.969 266 A HA -0.185 4.137 4.320 0.003 0.000 0.218 266 A C 2.116 179.779 177.584 0.133 0.000 1.169 266 A CA 2.162 54.288 52.037 0.149 0.000 0.635 266 A CB -0.557 18.543 19.000 0.167 0.000 0.810 266 A HN 0.458 nan 8.150 nan 0.000 0.445 267 T N -4.439 110.175 114.554 0.100 0.000 3.113 267 T HA 0.352 4.704 4.350 0.003 0.000 0.256 267 T C 1.473 176.140 174.700 -0.055 0.000 1.131 267 T CA 1.165 63.288 62.100 0.039 0.000 1.074 267 T CB -0.144 68.743 68.868 0.033 0.000 0.944 267 T HN 1.681 nan 8.240 nan 0.000 0.516 268 G N 1.348 110.122 108.800 -0.042 0.000 2.184 268 G HA2 -0.210 3.752 3.960 0.003 0.000 0.264 268 G HA3 -0.210 3.752 3.960 0.003 0.000 0.264 268 G C -0.100 174.460 174.900 -0.567 0.000 0.975 268 G CA 0.143 45.099 45.100 -0.241 0.000 0.642 268 G HN 0.623 nan 8.290 nan 0.000 0.536 269 K N -0.109 120.070 120.400 -0.368 0.000 2.307 269 K HA 0.581 4.903 4.320 0.003 0.000 0.263 269 K C 0.526 177.011 176.600 -0.191 0.000 0.973 269 K CA -1.126 54.914 56.287 -0.411 0.000 0.846 269 K CB 0.960 33.340 32.500 -0.199 0.000 1.100 269 K HN 0.122 nan 8.250 nan 0.000 0.438 270 F N 0.600 120.484 119.950 -0.110 0.000 2.558 270 F HA -0.041 4.488 4.527 0.004 0.000 0.298 270 F C 1.429 177.273 175.800 0.074 0.000 1.119 270 F CA 0.136 58.047 58.000 -0.148 0.000 1.451 270 F CB 0.208 39.023 39.000 -0.308 0.000 1.091 270 F HN 0.414 nan 8.300 nan 0.000 0.563 271 N N -0.318 118.510 118.700 0.215 0.000 2.467 271 N HA -0.019 4.723 4.740 0.003 0.000 0.184 271 N C 0.169 175.778 175.510 0.165 0.000 1.106 271 N CA 0.562 53.716 53.050 0.173 0.000 0.892 271 N CB -0.173 38.386 38.487 0.121 0.000 0.969 271 N HN -0.002 nan 8.380 nan 0.000 0.454 272 T N 3.293 117.959 114.554 0.187 0.000 2.743 272 T HA 0.295 4.646 4.350 0.003 0.000 0.293 272 T C -2.474 172.372 174.700 0.244 0.000 0.945 272 T CA -1.288 60.914 62.100 0.171 0.000 1.030 272 T CB 1.741 70.689 68.868 0.133 0.000 0.912 272 T HN -0.017 nan 8.240 nan 0.000 0.483 273 P HA 0.177 nan 4.420 nan 0.000 0.268 273 P C -2.386 174.928 177.300 0.024 0.000 1.205 273 P CA -1.257 61.921 63.100 0.130 0.000 0.771 273 P CB -0.354 31.387 31.700 0.069 0.000 0.858 274 P HA 0.116 nan 4.420 nan 0.000 0.275 274 P C -0.457 176.697 177.300 -0.244 0.000 1.227 274 P CA 0.044 62.866 63.100 -0.464 0.000 0.781 274 P CB 0.633 31.689 31.700 -1.073 0.000 0.906 275 D N 0.344 120.615 120.400 -0.214 0.000 2.368 275 D HA 0.231 4.873 4.640 0.003 0.000 0.240 275 D C 0.255 176.416 176.300 -0.231 0.000 1.169 275 D CA 0.169 54.073 54.000 -0.160 0.000 0.906 275 D CB 0.727 41.465 40.800 -0.103 0.000 1.187 275 D HN 0.201 nan 8.370 nan 0.000 0.435 276 V N -2.599 117.189 119.914 -0.210 0.000 2.962 276 V HA 0.442 4.564 4.120 0.003 0.000 0.313 276 V C -0.550 175.402 176.094 -0.237 0.000 1.099 276 V CA -0.973 61.143 62.300 -0.307 0.000 0.971 276 V CB 2.140 33.754 31.823 -0.349 0.000 1.028 276 V HN 0.511 nan 8.190 nan 0.000 0.430 277 D N 0.260 120.494 120.400 -0.277 0.000 2.800 277 D HA -0.133 4.509 4.640 0.003 0.000 0.232 277 D C 0.167 176.414 176.300 -0.089 0.000 1.137 277 D CA 1.029 54.904 54.000 -0.209 0.000 0.718 277 D CB -0.684 39.993 40.800 -0.205 0.000 1.084 277 D HN 0.807 nan 8.370 nan 0.000 0.432 278 Q N 0.157 119.931 119.800 -0.044 0.000 2.327 278 Q HA 0.142 4.484 4.340 0.003 0.000 0.254 278 Q C 1.776 177.928 176.000 0.254 0.000 0.952 278 Q CA 0.167 56.031 55.803 0.101 0.000 0.884 278 Q CB 1.042 29.843 28.738 0.104 0.000 1.224 278 Q HN 0.585 nan 8.270 nan 0.000 0.422 279 E N 0.875 121.221 120.200 0.244 0.000 2.057 279 E HA 0.024 4.376 4.350 0.003 0.000 0.190 279 E C -0.300 176.390 176.600 0.150 0.000 0.969 279 E CA 0.600 57.111 56.400 0.185 0.000 0.812 279 E CB 0.342 30.152 29.700 0.182 0.000 0.777 279 E HN 0.353 nan 8.360 nan 0.000 0.455 280 T N 1.188 115.874 114.554 0.220 0.000 3.011 280 T HA 0.369 4.721 4.350 0.003 0.000 0.303 280 T C -1.438 173.386 174.700 0.207 0.000 0.997 280 T CA -0.871 61.269 62.100 0.068 0.000 1.007 280 T CB 0.742 69.614 68.868 0.006 0.000 1.017 280 T HN 0.357 nan 8.240 nan 0.000 0.443 281 W N 2.371 123.697 121.300 0.042 0.000 2.594 281 W HA 0.877 5.538 4.660 0.003 0.000 0.365 281 W C -1.148 175.450 176.519 0.131 0.000 1.196 281 W CA -1.436 55.951 57.345 0.070 0.000 1.258 281 W CB 0.629 30.115 29.460 0.043 0.000 1.405 281 W HN 0.510 nan 8.180 nan 0.000 0.640 282 F N 1.902 121.959 119.950 0.178 0.000 2.539 282 F HA 0.610 5.139 4.527 0.003 0.000 0.318 282 F C -1.253 174.600 175.800 0.090 0.000 1.135 282 F CA -1.575 56.459 58.000 0.057 0.000 0.915 282 F CB 1.004 40.029 39.000 0.042 0.000 1.176 282 F HN 0.252 nan 8.300 nan 0.000 0.440 283 I N 8.349 128.587 120.570 -0.554 0.000 2.410 283 I HA 0.365 4.537 4.170 0.003 0.000 0.286 283 I C -2.321 173.407 176.117 -0.647 0.000 1.009 283 I CA -2.120 58.958 61.300 -0.370 0.000 1.111 283 I CB 2.016 39.916 38.000 -0.168 0.000 1.262 283 I HN 0.367 nan 8.210 nan 0.000 0.443 284 P HA 0.105 nan 4.420 nan 0.000 0.274 284 P C 0.172 177.399 177.300 -0.121 0.000 1.231 284 P CA -0.124 62.829 63.100 -0.244 0.000 0.790 284 P CB 0.719 32.437 31.700 0.030 0.000 0.951 285 G N 0.525 109.284 108.800 -0.068 0.000 2.321 285 G HA2 0.294 4.256 3.960 0.003 0.000 0.237 285 G HA3 0.294 4.256 3.960 0.003 0.000 0.237 285 G C 0.992 175.915 174.900 0.039 0.000 1.282 285 G CA 0.344 45.437 45.100 -0.011 0.000 0.886 285 G HN 0.900 nan 8.290 nan 0.000 0.528 286 G N -0.315 108.526 108.800 0.069 0.000 2.131 286 G HA2 0.294 4.256 3.960 0.003 0.000 0.223 286 G HA3 0.294 4.256 3.960 0.003 0.000 0.223 286 G C 0.291 175.330 174.900 0.230 0.000 0.990 286 G CA 0.666 45.881 45.100 0.192 0.000 0.671 286 G HN 2.128 nan 8.290 nan 0.000 0.521 287 A N -1.279 121.605 122.820 0.107 0.000 2.594 287 A HA 1.106 5.428 4.320 0.003 0.000 0.291 287 A C -0.123 177.483 177.584 0.036 0.000 1.105 287 A CA 0.245 52.332 52.037 0.083 0.000 0.694 287 A CB 1.174 20.200 19.000 0.042 0.000 1.291 287 A HN 2.080 nan 8.150 nan 0.000 0.410 288 A N -0.480 122.341 122.820 0.001 0.000 2.356 288 A HA 0.939 5.261 4.320 0.003 0.000 0.323 288 A C 0.186 177.773 177.584 0.005 0.000 1.119 288 A CA -0.077 51.971 52.037 0.018 0.000 0.790 288 A CB 1.480 20.466 19.000 -0.023 0.000 1.273 288 A HN 2.198 nan 8.150 nan 0.000 0.452 289 G N -1.194 107.668 108.800 0.104 0.000 2.730 289 G HA2 0.821 4.783 3.960 0.003 0.000 0.289 289 G HA3 0.821 4.783 3.960 0.003 0.000 0.289 289 G C -0.910 174.121 174.900 0.218 0.000 1.341 289 G CA -0.100 45.088 45.100 0.147 0.000 0.932 289 G HN 1.812 nan 8.290 nan 0.000 0.481 290 A N -1.057 121.923 122.820 0.267 0.000 2.488 290 A HA 0.906 5.228 4.320 0.003 0.000 0.298 290 A C -0.491 177.293 177.584 0.333 0.000 1.044 290 A CA 0.025 52.260 52.037 0.331 0.000 0.693 290 A CB 1.551 20.761 19.000 0.349 0.000 1.272 290 A HN 2.148 nan 8.150 nan 0.000 0.402 291 A N 1.291 124.241 122.820 0.217 0.000 2.371 291 A HA 0.786 5.108 4.320 0.003 0.000 0.311 291 A C -1.337 176.360 177.584 0.188 0.000 1.068 291 A CA -0.398 51.625 52.037 -0.024 0.000 0.744 291 A CB 0.815 19.557 19.000 -0.430 0.000 1.239 291 A HN 1.450 nan 8.150 nan 0.000 0.435 292 F N 2.536 122.529 119.950 0.072 0.000 2.444 292 F HA 0.683 5.212 4.527 0.003 0.000 0.342 292 F C -1.194 174.695 175.800 0.150 0.000 1.121 292 F CA -0.584 57.519 58.000 0.172 0.000 0.997 292 F CB 1.297 40.461 39.000 0.275 0.000 1.130 292 F HN 0.592 nan 8.300 nan 0.000 0.454 293 Y N 3.561 123.758 120.300 -0.173 0.000 2.470 293 Y HA 0.458 5.010 4.550 0.004 0.000 0.341 293 Y C -1.036 174.683 175.900 -0.302 0.000 1.021 293 Y CA -1.063 56.907 58.100 -0.216 0.000 1.025 293 Y CB 1.970 40.165 38.460 -0.441 0.000 1.266 293 Y HN 0.524 nan 8.280 nan 0.000 0.448 294 T N 7.043 121.152 114.554 -0.742 0.000 2.743 294 T HA 0.369 4.721 4.350 0.003 0.000 0.292 294 T C -0.622 173.442 174.700 -1.060 0.000 0.972 294 T CA -0.224 61.503 62.100 -0.622 0.000 0.967 294 T CB -0.346 68.372 68.868 -0.250 0.000 0.926 294 T HN 0.365 nan 8.240 nan 0.000 0.459 295 F N 2.740 122.338 119.950 -0.587 0.000 2.538 295 F HA 0.131 4.659 4.527 0.003 0.000 0.371 295 F C 1.801 177.481 175.800 -0.199 0.000 1.087 295 F CA 0.134 57.912 58.000 -0.369 0.000 1.250 295 F CB 0.840 39.748 39.000 -0.154 0.000 1.110 295 F HN 0.481 nan 8.300 nan 0.000 0.570 296 Q N 1.352 121.198 119.800 0.076 0.000 2.280 296 Q HA 0.164 4.506 4.340 0.003 0.000 0.244 296 Q C -0.271 175.770 176.000 0.068 0.000 0.847 296 Q CA 0.344 56.171 55.803 0.040 0.000 0.945 296 Q CB 1.038 29.770 28.738 -0.009 0.000 1.115 296 Q HN 0.605 nan 8.270 nan 0.000 0.513 297 Q N 1.123 121.060 119.800 0.229 0.000 2.347 297 Q HA 0.461 4.803 4.340 0.003 0.000 0.271 297 Q C -2.486 173.755 176.000 0.400 0.000 1.064 297 Q CA -1.826 54.084 55.803 0.178 0.000 0.800 297 Q CB 2.912 31.680 28.738 0.049 0.000 1.304 297 Q HN -0.010 nan 8.270 nan 0.000 0.438 298 P HA 0.525 nan 4.420 nan 0.000 0.277 298 P C 0.020 177.538 177.300 0.362 0.000 1.271 298 P CA 0.263 63.568 63.100 0.343 0.000 0.795 298 P CB 1.078 32.945 31.700 0.278 0.000 1.101 299 G N -0.499 108.460 108.800 0.266 0.000 2.384 299 G HA2 -0.068 3.894 3.960 0.003 0.000 0.668 299 G HA3 -0.068 3.894 3.960 0.003 0.000 0.668 299 G C -1.415 173.591 174.900 0.177 0.000 1.280 299 G CA -0.657 44.539 45.100 0.160 0.000 0.992 299 G HN 0.642 nan 8.290 nan 0.000 0.512 300 I N 0.708 121.317 120.570 0.066 0.000 2.371 300 I HA 0.593 4.765 4.170 0.003 0.000 0.290 300 I C -0.385 175.763 176.117 0.051 0.000 1.028 300 I CA -0.734 60.612 61.300 0.076 0.000 1.345 300 I CB 0.285 38.248 38.000 -0.063 0.000 1.407 300 I HN 0.459 nan 8.210 nan 0.000 0.501 301 Y N 5.634 126.030 120.300 0.160 0.000 2.487 301 Y HA 0.687 5.239 4.550 0.003 0.000 0.337 301 Y C 0.329 176.392 175.900 0.272 0.000 1.076 301 Y CA -0.836 57.412 58.100 0.245 0.000 1.115 301 Y CB 1.732 40.413 38.460 0.368 0.000 1.235 301 Y HN 0.530 nan 8.280 nan 0.000 0.468 302 A N 1.869 124.972 122.820 0.470 0.000 2.317 302 A HA 0.591 4.913 4.320 0.003 0.000 0.327 302 A C -2.081 175.845 177.584 0.570 0.000 1.178 302 A CA -0.592 51.773 52.037 0.545 0.000 0.817 302 A CB 0.399 19.689 19.000 0.484 0.000 1.189 302 A HN 0.705 nan 8.150 nan 0.000 0.489 303 Y N 2.855 123.411 120.300 0.427 0.000 2.328 303 Y HA 0.536 5.088 4.550 0.003 0.000 0.333 303 Y C -0.344 175.738 175.900 0.302 0.000 0.958 303 Y CA -0.616 57.693 58.100 0.348 0.000 1.167 303 Y CB 1.559 40.272 38.460 0.421 0.000 1.151 303 Y HN 0.872 nan 8.280 nan 0.000 0.470 304 V N 3.225 123.053 119.914 -0.144 0.000 3.130 304 V HA 0.555 4.677 4.120 0.003 0.000 0.310 304 V C -0.976 175.004 176.094 -0.190 0.000 1.158 304 V CA -1.204 61.035 62.300 -0.102 0.000 1.029 304 V CB 1.978 33.646 31.823 -0.259 0.000 1.057 304 V HN 0.829 nan 8.190 nan 0.000 0.436 305 N N 1.685 120.348 118.700 -0.061 0.000 2.420 305 N HA 0.105 4.847 4.740 0.003 0.000 0.262 305 N C 0.323 175.739 175.510 -0.156 0.000 1.144 305 N CA 0.166 53.150 53.050 -0.111 0.000 0.952 305 N CB 0.184 38.634 38.487 -0.063 0.000 1.081 305 N HN 0.955 nan 8.380 nan 0.000 0.480 306 H N 3.205 122.164 119.070 -0.185 0.000 2.592 306 H HA 0.056 4.614 4.556 0.003 0.000 0.291 306 H C -0.285 174.984 175.328 -0.099 0.000 1.052 306 H CA -0.018 55.934 56.048 -0.160 0.000 1.175 306 H CB -0.117 29.526 29.762 -0.197 0.000 1.378 306 H HN 0.523 nan 8.280 nan 0.000 0.576 307 N N 1.507 120.210 118.700 0.005 0.000 2.402 307 N HA -0.021 4.721 4.740 0.003 0.000 0.252 307 N C 1.059 176.514 175.510 -0.090 0.000 1.118 307 N CA -0.134 52.911 53.050 -0.010 0.000 0.945 307 N CB 0.451 38.934 38.487 -0.008 0.000 1.147 307 N HN 0.359 nan 8.380 nan 0.000 0.495 308 L N 3.973 125.145 121.223 -0.086 0.000 2.275 308 L HA -0.058 4.284 4.340 0.003 0.000 0.215 308 L C 1.972 178.843 176.870 0.002 0.000 1.119 308 L CA 0.616 55.411 54.840 -0.075 0.000 0.790 308 L CB -0.089 41.962 42.059 -0.013 0.000 0.919 308 L HN 0.578 nan 8.230 nan 0.000 0.443 309 I N -0.168 120.393 120.570 -0.016 0.000 2.202 309 I HA -0.256 3.916 4.170 0.003 0.000 0.242 309 I C 2.373 178.450 176.117 -0.067 0.000 1.091 309 I CA 1.380 62.669 61.300 -0.017 0.000 1.368 309 I CB -0.315 37.675 38.000 -0.017 0.000 1.058 309 I HN 0.267 nan 8.210 nan 0.000 0.410 310 E N 1.068 121.208 120.200 -0.101 0.000 2.110 310 E HA -0.203 4.149 4.350 0.003 0.000 0.193 310 E C 2.329 178.782 176.600 -0.245 0.000 0.988 310 E CA 1.299 57.610 56.400 -0.149 0.000 0.804 310 E CB -0.172 29.450 29.700 -0.129 0.000 0.745 310 E HN 0.536 nan 8.360 nan 0.000 0.458 311 A N 0.403 123.029 122.820 -0.323 0.000 1.854 311 A HA -0.079 4.243 4.320 0.003 0.000 0.214 311 A C 1.717 178.918 177.584 -0.638 0.000 1.192 311 A CA 1.082 52.760 52.037 -0.597 0.000 0.611 311 A CB -0.399 18.084 19.000 -0.862 0.000 0.832 311 A HN 0.206 nan 8.150 nan 0.000 0.442 312 F N -1.333 118.539 119.950 -0.131 0.000 2.717 312 F HA 0.182 4.711 4.527 0.003 0.000 0.297 312 F C 2.261 178.006 175.800 -0.093 0.000 1.113 312 F CA 0.190 58.129 58.000 -0.102 0.000 1.319 312 F CB 0.539 39.487 39.000 -0.086 0.000 1.097 312 F HN 0.098 nan 8.300 nan 0.000 0.595 313 E N 0.128 120.350 120.200 0.037 0.000 2.201 313 E HA 0.177 4.529 4.350 0.003 0.000 0.193 313 E C 1.954 178.508 176.600 -0.077 0.000 0.957 313 E CA 0.709 57.101 56.400 -0.013 0.000 0.858 313 E CB 0.300 29.991 29.700 -0.016 0.000 0.816 313 E HN 0.377 nan 8.360 nan 0.000 0.475 314 L N -1.080 120.070 121.223 -0.121 0.000 2.638 314 L HA 0.321 4.663 4.340 0.003 0.000 0.232 314 L C 1.240 178.007 176.870 -0.171 0.000 1.099 314 L CA 0.560 55.303 54.840 -0.161 0.000 0.883 314 L CB 0.628 42.594 42.059 -0.155 0.000 1.136 314 L HN 0.224 nan 8.230 nan 0.000 0.492 315 G N 0.202 108.874 108.800 -0.213 0.000 2.227 315 G HA2 -0.156 3.806 3.960 0.003 0.000 0.168 315 G HA3 -0.156 3.806 3.960 0.003 0.000 0.168 315 G C 0.380 175.002 174.900 -0.463 0.000 1.006 315 G CA -0.151 44.799 45.100 -0.251 0.000 0.684 315 G HN 0.276 nan 8.290 nan 0.000 0.489 316 A N 0.245 122.708 122.820 -0.596 0.000 3.126 316 A HA 0.866 5.188 4.320 0.003 0.000 0.268 316 A C 0.625 177.639 177.584 -0.950 0.000 1.605 316 A CA 1.013 52.405 52.037 -1.076 0.000 1.305 316 A CB -0.542 18.028 19.000 -0.717 0.000 1.160 316 A HN 2.010 nan 8.150 nan 0.000 0.609 317 A N 0.493 122.880 122.820 -0.721 0.000 2.408 317 A HA 0.815 5.137 4.320 0.003 0.000 0.295 317 A C -0.183 177.416 177.584 0.027 0.000 1.040 317 A CA 0.206 52.093 52.037 -0.250 0.000 0.707 317 A CB 1.003 19.760 19.000 -0.405 0.000 1.235 317 A HN 1.664 nan 8.150 nan 0.000 0.418 318 A N 1.717 124.738 122.820 0.335 0.000 2.387 318 A HA 0.921 5.243 4.320 0.003 0.000 0.298 318 A C -0.641 177.106 177.584 0.272 0.000 1.165 318 A CA -0.556 51.606 52.037 0.209 0.000 0.814 318 A CB 0.966 20.116 19.000 0.250 0.000 1.357 318 A HN 0.953 nan 8.150 nan 0.000 0.443 319 H N -1.324 117.781 119.070 0.059 0.000 2.690 319 H HA 0.566 5.124 4.556 0.003 0.000 0.368 319 H C -1.758 173.522 175.328 -0.080 0.000 1.150 319 H CA -0.404 55.710 56.048 0.109 0.000 1.174 319 H CB 1.956 31.772 29.762 0.089 0.000 1.684 319 H HN 0.503 nan 8.280 nan 0.000 0.538 320 F N 1.480 121.566 119.950 0.226 0.000 2.482 320 F HA 0.351 4.880 4.527 0.003 0.000 0.331 320 F C -0.027 175.840 175.800 0.111 0.000 1.115 320 F CA -0.796 57.248 58.000 0.073 0.000 0.955 320 F CB 1.625 40.623 39.000 -0.003 0.000 1.136 320 F HN 0.189 nan 8.300 nan 0.000 0.452 321 K N 3.241 123.753 120.400 0.186 0.000 2.293 321 K HA 0.634 4.956 4.320 0.003 0.000 0.267 321 K C -1.340 175.317 176.600 0.095 0.000 1.010 321 K CA -0.632 55.743 56.287 0.147 0.000 0.875 321 K CB 2.010 34.567 32.500 0.095 0.000 1.106 321 K HN 0.324 nan 8.250 nan 0.000 0.450 322 V N 2.758 122.741 119.914 0.114 0.000 2.487 322 V HA 0.259 4.381 4.120 0.003 0.000 0.298 322 V C 0.298 176.446 176.094 0.090 0.000 1.028 322 V CA -0.900 61.412 62.300 0.021 0.000 0.860 322 V CB 1.599 33.395 31.823 -0.044 0.000 0.991 322 V HN 0.899 nan 8.190 nan 0.000 0.427 323 T N 1.308 115.897 114.554 0.058 0.000 2.902 323 T HA 0.914 5.266 4.350 0.003 0.000 0.280 323 T C 0.326 175.081 174.700 0.091 0.000 0.992 323 T CA 0.201 62.348 62.100 0.078 0.000 1.015 323 T CB 1.772 70.676 68.868 0.060 0.000 1.044 323 T HN 1.791 nan 8.240 nan 0.000 0.520 324 G N 0.557 109.418 108.800 0.101 0.000 2.315 324 G HA2 0.150 4.112 3.960 0.003 0.000 0.296 324 G HA3 0.150 4.112 3.960 0.003 0.000 0.296 324 G C -1.622 173.357 174.900 0.130 0.000 1.289 324 G CA -1.025 44.136 45.100 0.101 0.000 0.996 324 G HN 0.882 nan 8.290 nan 0.000 0.487 325 E N 0.132 120.404 120.200 0.120 0.000 2.197 325 E HA 0.276 4.628 4.350 0.003 0.000 0.281 325 E C -0.122 176.586 176.600 0.181 0.000 0.995 325 E CA -0.693 55.793 56.400 0.143 0.000 0.808 325 E CB 1.657 31.414 29.700 0.096 0.000 1.093 325 E HN 0.507 nan 8.360 nan 0.000 0.394 326 W N 3.982 125.314 121.300 0.054 0.000 2.181 326 W HA 0.050 4.712 4.660 0.002 0.000 0.335 326 W C -0.375 176.176 176.519 0.054 0.000 1.310 326 W CA 0.092 57.472 57.345 0.057 0.000 1.226 326 W CB 0.773 30.260 29.460 0.044 0.000 1.155 326 W HN 0.440 nan 8.180 nan 0.000 0.565 327 N N 4.379 122.597 118.700 -0.803 0.000 2.626 327 N HA 0.035 4.777 4.740 0.003 0.000 0.242 327 N C 0.309 175.492 175.510 -0.545 0.000 1.005 327 N CA -0.120 52.636 53.050 -0.490 0.000 0.905 327 N CB 0.491 38.754 38.487 -0.373 0.000 1.128 327 N HN 0.372 nan 8.380 nan 0.000 0.512 328 D N 1.312 121.639 120.400 -0.122 0.000 2.264 328 D HA -0.150 4.492 4.640 0.003 0.000 0.208 328 D C 0.799 177.118 176.300 0.033 0.000 0.966 328 D CA 0.732 54.791 54.000 0.098 0.000 0.864 328 D CB 0.457 41.378 40.800 0.202 0.000 0.933 328 D HN 0.620 nan 8.370 nan 0.000 0.499 329 D N 0.801 121.184 120.400 -0.027 0.000 2.097 329 D HA -0.102 4.540 4.640 0.003 0.000 0.195 329 D C 2.288 178.568 176.300 -0.033 0.000 0.989 329 D CA 0.695 54.684 54.000 -0.019 0.000 0.827 329 D CB -0.138 40.645 40.800 -0.028 0.000 0.966 329 D HN 0.159 nan 8.370 nan 0.000 0.456 330 L N -1.184 119.982 121.223 -0.095 0.000 2.093 330 L HA 0.061 4.403 4.340 0.003 0.000 0.208 330 L C 1.235 178.081 176.870 -0.040 0.000 1.085 330 L CA 0.486 55.274 54.840 -0.087 0.000 0.755 330 L CB -0.088 41.880 42.059 -0.152 0.000 0.904 330 L HN 0.174 nan 8.230 nan 0.000 0.435 331 M N -1.338 118.239 119.600 -0.038 0.000 2.365 331 M HA 0.323 4.805 4.480 0.003 0.000 0.288 331 M C -1.427 175.077 176.300 0.341 0.000 1.152 331 M CA -0.147 55.241 55.300 0.147 0.000 0.948 331 M CB 2.445 35.179 32.600 0.224 0.000 1.729 331 M HN -0.250 nan 8.290 nan 0.000 0.487 332 T N 1.598 116.322 114.554 0.283 0.000 2.982 332 T HA 0.394 4.746 4.350 0.003 0.000 0.321 332 T C -1.557 173.238 174.700 0.158 0.000 1.229 332 T CA -0.401 61.866 62.100 0.279 0.000 1.044 332 T CB 1.797 70.793 68.868 0.212 0.000 1.184 332 T HN 0.686 nan 8.240 nan 0.000 0.477 333 S N 3.362 119.123 115.700 0.101 0.000 2.405 333 S HA 0.299 4.771 4.470 0.003 0.000 0.291 333 S C 1.416 176.040 174.600 0.039 0.000 1.137 333 S CA -0.639 57.587 58.200 0.044 0.000 1.061 333 S CB -0.034 63.161 63.200 -0.008 0.000 1.001 333 S HN 0.545 nan 8.310 nan 0.000 0.507 334 V N 5.263 125.201 119.914 0.041 0.000 2.379 334 V HA 0.095 4.217 4.120 0.003 0.000 0.245 334 V C 0.673 176.778 176.094 0.019 0.000 1.044 334 V CA 1.028 63.347 62.300 0.033 0.000 1.036 334 V CB -0.414 31.429 31.823 0.033 0.000 0.664 334 V HN 0.729 nan 8.190 nan 0.000 0.453 335 L N 0.303 121.534 121.223 0.014 0.000 2.404 335 L HA 0.775 5.117 4.340 0.003 0.000 0.272 335 L C -0.062 176.807 176.870 -0.001 0.000 0.980 335 L CA -0.500 54.344 54.840 0.005 0.000 0.836 335 L CB 1.009 43.072 42.059 0.006 0.000 1.238 335 L HN 0.061 nan 8.230 nan 0.000 0.408 336 A N 5.770 128.584 122.820 -0.009 0.000 2.386 336 A HA 0.629 4.951 4.320 0.003 0.000 0.248 336 A C -2.208 175.366 177.584 -0.015 0.000 1.082 336 A CA -1.050 50.976 52.037 -0.018 0.000 0.789 336 A CB -0.714 18.269 19.000 -0.028 0.000 1.025 336 A HN 0.667 nan 8.150 nan 0.000 0.490 337 P HA 0.027 nan 4.420 nan 0.000 0.255 337 P C -0.500 176.791 177.300 -0.015 0.000 1.151 337 P CA 1.114 64.205 63.100 -0.016 0.000 0.767 337 P CB 0.041 31.729 31.700 -0.021 0.000 0.736 338 S N 1.602 117.295 115.700 -0.011 0.000 2.543 338 S HA 0.651 5.123 4.470 0.003 0.000 0.273 338 S C 0.151 174.746 174.600 -0.008 0.000 1.152 338 S CA -0.730 57.465 58.200 -0.010 0.000 0.910 338 S CB 1.396 64.591 63.200 -0.008 0.000 1.105 338 S HN 0.488 nan 8.310 nan 0.000 0.465 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925