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 1w2b_1_L DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 R N 0.803 121.335 120.500 0.054 0.000 2.644 2 R HA 0.205 4.545 4.340 0.000 0.000 0.265 2 R C 0.756 177.122 176.300 0.110 0.000 0.985 2 R CA 1.165 57.298 56.100 0.055 0.000 1.097 2 R CB 0.192 30.504 30.300 0.020 0.000 0.931 2 R HN 0.944 nan 8.270 nan 0.000 0.419 3 S N 1.320 117.077 115.700 0.095 0.000 2.554 3 S HA 0.316 4.786 4.470 0.000 0.000 0.278 3 S C 1.210 175.902 174.600 0.154 0.000 1.242 3 S CA -0.407 57.841 58.200 0.080 0.000 1.051 3 S CB 1.984 65.244 63.200 0.100 0.000 0.986 3 S HN 0.681 nan 8.310 nan 0.000 0.502 4 A N 2.253 125.069 122.820 -0.007 0.000 1.927 4 A HA -0.125 4.195 4.320 0.000 0.000 0.220 4 A C 1.742 179.427 177.584 0.168 0.000 1.185 4 A CA 1.799 53.845 52.037 0.015 0.000 0.639 4 A CB -1.638 17.221 19.000 -0.236 0.000 0.820 4 A HN 0.978 nan 8.150 nan 0.000 0.451 5 Y N 0.965 121.349 120.300 0.141 0.000 2.114 5 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 5 Y C 3.099 179.058 175.900 0.099 0.000 1.165 5 Y CA 1.391 59.548 58.100 0.095 0.000 1.148 5 Y CB -0.431 38.058 38.460 0.049 0.000 0.972 5 Y HN 0.536 nan 8.280 nan 0.000 0.504 6 S N -0.534 115.308 115.700 0.237 0.000 2.488 6 S HA -0.260 4.210 4.470 0.000 0.000 0.246 6 S C 1.275 175.857 174.600 -0.031 0.000 0.992 6 S CA 1.326 59.561 58.200 0.058 0.000 0.963 6 S CB -0.913 62.260 63.200 -0.045 0.000 0.754 6 S HN 0.519 nan 8.310 nan 0.000 0.519 7 Y N 0.831 121.180 120.300 0.083 0.000 2.490 7 Y HA 0.393 4.943 4.550 0.000 0.000 0.285 7 Y C 2.056 178.020 175.900 0.106 0.000 1.117 7 Y CA 0.018 58.162 58.100 0.073 0.000 1.262 7 Y CB -0.117 38.371 38.460 0.048 0.000 1.043 7 Y HN 0.284 nan 8.280 nan 0.000 0.553 8 I N -0.683 120.047 120.570 0.266 0.000 2.277 8 I HA -0.207 3.963 4.170 0.000 0.000 0.243 8 I C 2.551 178.827 176.117 0.266 0.000 1.094 8 I CA 0.978 62.430 61.300 0.253 0.000 1.393 8 I CB -0.335 37.774 38.000 0.182 0.000 1.078 8 I HN 0.056 nan 8.210 nan 0.000 0.417 9 R N 1.327 121.922 120.500 0.159 0.000 2.088 9 R HA -0.262 4.078 4.340 0.000 0.000 0.232 9 R C 2.291 178.684 176.300 0.155 0.000 1.136 9 R CA 2.179 58.356 56.100 0.129 0.000 0.926 9 R CB -0.240 30.090 30.300 0.050 0.000 0.837 9 R HN 0.122 nan 8.270 nan 0.000 0.429 10 E N 0.199 120.445 120.200 0.077 0.000 2.095 10 E HA -0.289 4.061 4.350 0.000 0.000 0.212 10 E C 1.707 178.351 176.600 0.073 0.000 1.044 10 E CA 2.348 58.771 56.400 0.038 0.000 0.857 10 E CB -0.515 29.165 29.700 -0.033 0.000 0.764 10 E HN 0.493 nan 8.360 nan 0.000 0.462 11 A N -0.594 122.290 122.820 0.107 0.000 1.917 11 A HA -0.201 4.119 4.320 0.000 0.000 0.219 11 A C 2.081 179.649 177.584 -0.027 0.000 1.182 11 A CA 1.809 53.875 52.037 0.048 0.000 0.633 11 A CB -1.305 17.742 19.000 0.078 0.000 0.819 11 A HN 0.548 nan 8.150 nan 0.000 0.448 12 W N 0.076 121.388 121.300 0.020 0.000 2.825 12 W HA 0.075 4.735 4.660 0.000 0.000 0.243 12 W C 1.998 178.529 176.519 0.020 0.000 1.293 12 W CA 1.061 58.420 57.345 0.024 0.000 1.403 12 W CB 0.059 29.530 29.460 0.019 0.000 1.134 12 W HN 0.303 nan 8.180 nan 0.000 0.666 13 K N 0.024 120.504 120.400 0.134 0.000 2.288 13 K HA -0.006 4.314 4.320 0.000 0.000 0.201 13 K C 0.489 177.109 176.600 0.033 0.000 1.048 13 K CA 0.827 57.166 56.287 0.086 0.000 0.956 13 K CB 0.007 32.541 32.500 0.055 0.000 0.746 13 K HN -0.007 nan 8.250 nan 0.000 0.461 14 R N 0.893 121.381 120.500 -0.020 0.000 2.639 14 R HA 0.133 4.473 4.340 0.000 0.000 0.273 14 R C -2.409 173.810 176.300 -0.135 0.000 1.732 14 R CA -1.104 54.964 56.100 -0.054 0.000 1.586 14 R CB 1.132 31.407 30.300 -0.042 0.000 1.263 14 R HN -0.028 nan 8.270 nan 0.000 0.615 15 P HA -0.035 nan 4.420 nan 0.000 0.258 15 P C -0.129 177.055 177.300 -0.194 0.000 1.319 15 P CA 0.594 63.504 63.100 -0.318 0.000 0.785 15 P CB 0.236 31.717 31.700 -0.366 0.000 1.252 16 K N -0.229 120.097 120.400 -0.123 0.000 2.536 16 K HA 0.173 4.493 4.320 0.000 0.000 0.203 16 K C 0.035 176.584 176.600 -0.084 0.000 1.063 16 K CA -0.081 56.155 56.287 -0.085 0.000 1.063 16 K CB 0.946 33.419 32.500 -0.046 0.000 0.843 16 K HN 0.118 nan 8.250 nan 0.000 0.521 17 E N 0.287 120.427 120.200 -0.100 0.000 2.317 17 E HA 0.382 4.732 4.350 0.000 0.000 0.270 17 E C 0.487 177.031 176.600 -0.094 0.000 0.885 17 E CA -0.499 55.851 56.400 -0.084 0.000 0.760 17 E CB 1.868 31.530 29.700 -0.064 0.000 1.227 17 E HN 0.202 nan 8.360 nan 0.000 0.434 18 G N 2.390 111.141 108.800 -0.081 0.000 2.574 18 G HA2 -0.416 3.544 3.960 0.000 0.000 0.282 18 G HA3 -0.416 3.544 3.960 0.000 0.000 0.282 18 G C 0.896 175.739 174.900 -0.095 0.000 1.257 18 G CA 0.829 45.883 45.100 -0.077 0.000 0.956 18 G HN 0.572 nan 8.290 nan 0.000 0.560 19 Q N -0.748 119.005 119.800 -0.079 0.000 2.045 19 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 19 Q C 2.785 178.713 176.000 -0.120 0.000 0.991 19 Q CA 1.852 57.604 55.803 -0.084 0.000 0.851 19 Q CB -0.089 28.621 28.738 -0.046 0.000 0.911 19 Q HN 0.588 nan 8.270 nan 0.000 0.418 20 I N 0.316 120.801 120.570 -0.143 0.000 2.286 20 I HA -0.283 3.887 4.170 0.000 0.000 0.248 20 I C 2.173 178.157 176.117 -0.222 0.000 1.115 20 I CA 0.942 62.114 61.300 -0.214 0.000 1.392 20 I CB -0.219 37.554 38.000 -0.377 0.000 1.065 20 I HN 0.193 nan 8.210 nan 0.000 0.418 21 A N 0.476 123.182 122.820 -0.190 0.000 1.869 21 A HA -0.356 3.964 4.320 0.000 0.000 0.218 21 A C 2.269 179.780 177.584 -0.123 0.000 1.203 21 A CA 2.412 54.359 52.037 -0.149 0.000 0.638 21 A CB -0.997 17.926 19.000 -0.129 0.000 0.831 21 A HN 0.610 nan 8.150 nan 0.000 0.450 22 E N -0.536 119.569 120.200 -0.160 0.000 2.077 22 E HA -0.146 4.204 4.350 0.000 0.000 0.193 22 E C 2.018 178.420 176.600 -0.330 0.000 0.989 22 E CA 0.852 57.128 56.400 -0.206 0.000 0.800 22 E CB -0.213 29.340 29.700 -0.245 0.000 0.746 22 E HN 0.597 nan 8.360 nan 0.000 0.452 23 L N 0.165 121.220 121.223 -0.279 0.000 1.997 23 L HA -0.293 4.047 4.340 0.000 0.000 0.216 23 L C 2.659 179.394 176.870 -0.225 0.000 1.074 23 L CA 1.307 55.999 54.840 -0.246 0.000 0.763 23 L CB -0.371 41.605 42.059 -0.138 0.000 0.890 23 L HN 0.374 nan 8.230 nan 0.000 0.434 24 M N -1.610 117.878 119.600 -0.187 0.000 2.067 24 M HA -0.277 4.203 4.480 0.000 0.000 0.260 24 M C 2.072 178.288 176.300 -0.141 0.000 1.069 24 M CA 1.677 56.858 55.300 -0.198 0.000 1.117 24 M CB -1.682 30.859 32.600 -0.099 0.000 1.334 24 M HN 0.454 nan 8.290 nan 0.000 0.407 25 W N 1.161 122.346 121.300 -0.192 0.000 2.303 25 W HA -0.245 4.415 4.660 0.000 0.000 0.287 25 W C 2.138 178.637 176.519 -0.035 0.000 1.213 25 W CA 2.103 59.387 57.345 -0.102 0.000 1.203 25 W CB -0.593 28.811 29.460 -0.093 0.000 1.136 25 W HN 0.426 nan 8.180 nan 0.000 0.547 26 H N -1.218 117.713 119.070 -0.230 0.000 2.266 26 H HA -0.003 4.553 4.556 0.000 0.000 0.308 26 H C 2.425 177.437 175.328 -0.528 0.000 1.057 26 H CA 1.147 56.955 56.048 -0.401 0.000 1.330 26 H CB -0.230 29.408 29.762 -0.208 0.000 1.400 26 H HN -0.072 nan 8.280 nan 0.000 0.503 27 R N 0.768 120.986 120.500 -0.470 0.000 2.154 27 R HA -0.235 4.105 4.340 0.000 0.000 0.236 27 R C 2.513 178.153 176.300 -1.100 0.000 1.121 27 R CA 2.228 57.725 56.100 -1.006 0.000 0.915 27 R CB -0.505 28.842 30.300 -1.589 0.000 0.856 27 R HN 0.313 nan 8.270 nan 0.000 0.431 28 M N 0.686 119.718 119.600 -0.948 0.000 2.146 28 M HA -0.368 4.112 4.480 0.000 0.000 0.251 28 M C 2.414 178.541 176.300 -0.288 0.000 1.083 28 M CA 1.886 56.887 55.300 -0.497 0.000 1.076 28 M CB -0.610 31.891 32.600 -0.165 0.000 1.332 28 M HN 0.308 nan 8.290 nan 0.000 0.400 29 Q N 0.139 119.726 119.800 -0.354 0.000 1.956 29 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 29 Q C 1.966 177.858 176.000 -0.181 0.000 0.998 29 Q CA 2.149 57.787 55.803 -0.274 0.000 0.855 29 Q CB -0.320 28.191 28.738 -0.378 0.000 0.928 29 Q HN 0.602 nan 8.270 nan 0.000 0.418 30 E N -0.374 119.691 120.200 -0.225 0.000 2.085 30 E HA -0.209 4.141 4.350 0.000 0.000 0.194 30 E C 1.821 178.440 176.600 0.032 0.000 0.994 30 E CA 1.024 57.357 56.400 -0.111 0.000 0.801 30 E CB -0.150 29.465 29.700 -0.142 0.000 0.743 30 E HN 0.410 nan 8.360 nan 0.000 0.453 31 W N 1.265 122.422 121.300 -0.239 0.000 2.311 31 W HA -0.167 4.493 4.660 0.000 0.000 0.326 31 W C 2.318 178.773 176.519 -0.106 0.000 1.239 31 W CA 1.004 58.177 57.345 -0.287 0.000 1.258 31 W CB -1.134 27.889 29.460 -0.728 0.000 1.165 31 W HN 0.061 nan 8.180 nan 0.000 0.466 32 R N -0.247 120.352 120.500 0.165 0.000 2.204 32 R HA -0.207 4.133 4.340 0.000 0.000 0.253 32 R C 1.426 177.811 176.300 0.142 0.000 1.172 32 R CA 1.602 57.772 56.100 0.116 0.000 0.994 32 R CB -0.542 29.783 30.300 0.041 0.000 0.874 32 R HN 0.194 nan 8.270 nan 0.000 0.462 33 N N 0.472 119.234 118.700 0.103 0.000 2.336 33 N HA 0.006 4.746 4.740 0.000 0.000 0.189 33 N C -0.316 175.252 175.510 0.096 0.000 1.113 33 N CA 0.387 53.488 53.050 0.085 0.000 0.858 33 N CB 0.424 38.937 38.487 0.042 0.000 0.970 33 N HN 0.380 nan 8.380 nan 0.000 0.471 34 E N 1.413 121.688 120.200 0.124 0.000 2.314 34 E HA 0.219 4.569 4.350 0.000 0.000 0.262 34 E C -1.709 174.962 176.600 0.118 0.000 1.093 34 E CA -1.594 54.871 56.400 0.109 0.000 0.908 34 E CB 0.592 30.356 29.700 0.106 0.000 1.091 34 E HN 0.098 nan 8.360 nan 0.000 0.425 35 P HA -0.075 nan 4.420 nan 0.000 0.310 35 P C -0.059 177.303 177.300 0.103 0.000 1.309 35 P CA 0.138 63.287 63.100 0.082 0.000 0.753 35 P CB 0.376 32.107 31.700 0.053 0.000 1.491 36 A N -1.004 121.862 122.820 0.077 0.000 1.956 36 A HA 0.214 4.534 4.320 0.000 0.000 0.212 36 A C 0.956 178.583 177.584 0.072 0.000 1.188 36 A CA 0.757 52.841 52.037 0.078 0.000 0.675 36 A CB -0.334 18.694 19.000 0.046 0.000 0.845 36 A HN 0.266 nan 8.150 nan 0.000 0.455 37 V N 1.111 121.062 119.914 0.061 0.000 2.380 37 V HA 0.307 4.427 4.120 0.000 0.000 0.268 37 V C -0.880 175.272 176.094 0.096 0.000 1.008 37 V CA -0.426 61.924 62.300 0.083 0.000 0.823 37 V CB 1.073 32.953 31.823 0.095 0.000 1.053 37 V HN 0.083 nan 8.190 nan 0.000 0.446 38 V N 5.146 125.104 119.914 0.074 0.000 2.394 38 V HA 0.447 4.567 4.120 0.000 0.000 0.282 38 V C 0.600 176.750 176.094 0.094 0.000 1.031 38 V CA -0.569 61.777 62.300 0.076 0.000 0.881 38 V CB 1.753 33.599 31.823 0.038 0.000 0.982 38 V HN 0.872 nan 8.190 nan 0.000 0.451 39 R N 6.919 127.513 120.500 0.158 0.000 2.347 39 R HA 0.443 4.783 4.340 0.000 0.000 0.304 39 R C -0.375 175.961 176.300 0.060 0.000 1.072 39 R CA -0.245 55.932 56.100 0.128 0.000 0.980 39 R CB 0.466 30.894 30.300 0.213 0.000 0.986 39 R HN 0.786 nan 8.270 nan 0.000 0.448 40 I N 0.645 121.225 120.570 0.017 0.000 2.648 40 I HA 0.325 4.495 4.170 0.000 0.000 0.304 40 I C 0.445 176.573 176.117 0.019 0.000 1.009 40 I CA -0.927 60.386 61.300 0.022 0.000 1.114 40 I CB 2.219 40.226 38.000 0.013 0.000 1.293 40 I HN 0.666 nan 8.210 nan 0.000 0.449 41 E N 2.191 122.410 120.200 0.032 0.000 2.047 41 E HA 0.001 4.351 4.350 0.000 0.000 0.191 41 E C 0.015 176.640 176.600 0.041 0.000 0.987 41 E CA 1.059 57.482 56.400 0.038 0.000 0.799 41 E CB 0.275 30.000 29.700 0.042 0.000 0.752 41 E HN 0.458 nan 8.360 nan 0.000 0.449 42 R N 0.695 121.210 120.500 0.024 0.000 2.599 42 R HA 0.352 4.692 4.340 0.000 0.000 0.295 42 R C -2.643 173.622 176.300 -0.059 0.000 0.963 42 R CA -2.646 53.450 56.100 -0.007 0.000 0.883 42 R CB 0.937 31.251 30.300 0.023 0.000 1.171 42 R HN -0.061 nan 8.270 nan 0.000 0.450 43 P HA 0.034 nan 4.420 nan 0.000 0.261 43 P C 0.452 177.717 177.300 -0.058 0.000 1.183 43 P CA 0.341 63.343 63.100 -0.164 0.000 0.761 43 P CB 0.528 31.979 31.700 -0.414 0.000 0.785 44 T N 2.774 117.350 114.554 0.035 0.000 2.849 44 T HA -0.127 4.223 4.350 0.000 0.000 0.270 44 T C 0.679 175.349 174.700 -0.051 0.000 1.066 44 T CA 1.331 63.476 62.100 0.076 0.000 1.130 44 T CB -0.236 68.753 68.868 0.201 0.000 0.864 44 T HN 0.388 nan 8.240 nan 0.000 0.481 45 R N 0.759 121.141 120.500 -0.196 0.000 2.443 45 R HA 0.407 4.747 4.340 0.000 0.000 0.287 45 R C 0.705 176.742 176.300 -0.439 0.000 1.425 45 R CA -0.275 55.541 56.100 -0.473 0.000 1.300 45 R CB 0.630 30.363 30.300 -0.946 0.000 1.129 45 R HN 0.162 nan 8.270 nan 0.000 0.577 46 L N 2.257 123.325 121.223 -0.260 0.000 1.952 46 L HA -0.371 3.969 4.340 0.000 0.000 0.231 46 L C 2.063 178.727 176.870 -0.342 0.000 1.088 46 L CA 2.414 57.099 54.840 -0.259 0.000 0.802 46 L CB -0.257 41.749 42.059 -0.088 0.000 0.903 46 L HN 0.733 nan 8.230 nan 0.000 0.439 47 D N -0.576 119.648 120.400 -0.293 0.000 2.347 47 D HA -0.343 4.297 4.640 0.000 0.000 0.189 47 D C 2.002 178.110 176.300 -0.319 0.000 1.020 47 D CA 1.944 55.765 54.000 -0.298 0.000 0.875 47 D CB -0.731 39.987 40.800 -0.136 0.000 0.928 47 D HN 0.252 nan 8.370 nan 0.000 0.454 48 R N 1.212 121.454 120.500 -0.431 0.000 2.083 48 R HA -0.001 4.339 4.340 0.000 0.000 0.237 48 R C 2.552 178.578 176.300 -0.457 0.000 1.137 48 R CA 1.600 57.373 56.100 -0.544 0.000 0.951 48 R CB -1.180 28.511 30.300 -1.016 0.000 0.851 48 R HN 0.455 nan 8.270 nan 0.000 0.434 49 A N 1.184 123.725 122.820 -0.464 0.000 1.835 49 A HA -0.189 4.131 4.320 0.000 0.000 0.215 49 A C 2.246 179.819 177.584 -0.018 0.000 1.199 49 A CA 1.650 53.568 52.037 -0.199 0.000 0.615 49 A CB -0.569 18.193 19.000 -0.398 0.000 0.838 49 A HN 0.316 nan 8.150 nan 0.000 0.444 50 R N -0.545 119.934 120.500 -0.034 0.000 2.119 50 R HA -0.163 4.177 4.340 0.000 0.000 0.246 50 R C 2.604 178.871 176.300 -0.055 0.000 1.146 50 R CA 1.644 57.738 56.100 -0.011 0.000 0.962 50 R CB -0.653 29.533 30.300 -0.190 0.000 0.863 50 R HN 0.549 nan 8.270 nan 0.000 0.442 51 S N 0.728 116.358 115.700 -0.116 0.000 2.382 51 S HA -0.044 4.426 4.470 0.000 0.000 0.228 51 S C 1.866 176.440 174.600 -0.044 0.000 1.027 51 S CA 0.928 59.076 58.200 -0.088 0.000 0.991 51 S CB -0.033 63.096 63.200 -0.119 0.000 0.823 51 S HN 0.245 nan 8.310 nan 0.000 0.469 52 L N -0.246 120.958 121.223 -0.031 0.000 2.313 52 L HA 0.210 4.550 4.340 0.000 0.000 0.214 52 L C 1.812 178.718 176.870 0.059 0.000 1.119 52 L CA 0.818 55.671 54.840 0.022 0.000 0.809 52 L CB -0.248 41.845 42.059 0.056 0.000 0.933 52 L HN 0.615 nan 8.230 nan 0.000 0.449 53 G N -1.892 106.948 108.800 0.067 0.000 2.321 53 G HA2 -0.241 3.719 3.960 0.000 0.000 0.174 53 G HA3 -0.241 3.719 3.960 0.000 0.000 0.174 53 G C -0.090 174.859 174.900 0.082 0.000 1.008 53 G CA -0.588 44.559 45.100 0.079 0.000 0.739 53 G HN 0.121 nan 8.290 nan 0.000 0.502 54 Y N 2.075 122.358 120.300 -0.029 0.000 2.457 54 Y HA 0.578 5.128 4.550 0.000 0.000 0.341 54 Y C 0.265 176.137 175.900 -0.046 0.000 1.240 54 Y CA 0.332 58.409 58.100 -0.038 0.000 1.437 54 Y CB 0.646 39.078 38.460 -0.046 0.000 1.328 54 Y HN 0.069 nan 8.280 nan 0.000 0.588 55 K N 4.065 123.847 120.400 -1.031 0.000 2.565 55 K HA 0.526 4.846 4.320 0.000 0.000 0.251 55 K C -1.473 174.553 176.600 -0.957 0.000 0.956 55 K CA -0.824 55.022 56.287 -0.735 0.000 0.809 55 K CB 1.799 34.090 32.500 -0.348 0.000 1.267 55 K HN 0.729 nan 8.250 nan 0.000 0.438 56 A N 3.655 126.128 122.820 -0.578 0.000 2.639 56 A HA 0.141 4.461 4.320 0.000 0.000 0.295 56 A C -0.018 177.441 177.584 -0.208 0.000 1.443 56 A CA 0.736 52.599 52.037 -0.289 0.000 1.117 56 A CB -0.316 18.662 19.000 -0.038 0.000 1.098 56 A HN 0.756 nan 8.150 nan 0.000 0.552 57 K N 1.063 121.327 120.400 -0.226 0.000 2.152 57 K HA 0.406 4.726 4.320 0.000 0.000 0.257 57 K C -1.012 175.498 176.600 -0.150 0.000 0.961 57 K CA -0.673 55.518 56.287 -0.159 0.000 0.816 57 K CB 0.955 33.353 32.500 -0.171 0.000 1.501 57 K HN 0.614 nan 8.250 nan 0.000 0.417 58 Q N -0.052 119.653 119.800 -0.157 0.000 2.340 58 Q HA 0.393 4.733 4.340 0.000 0.000 0.259 58 Q C -0.168 175.624 176.000 -0.347 0.000 0.964 58 Q CA 0.215 55.865 55.803 -0.255 0.000 0.900 58 Q CB 1.637 30.224 28.738 -0.250 0.000 1.228 58 Q HN 0.917 nan 8.270 nan 0.000 0.449 59 G N 2.817 111.413 108.800 -0.339 0.000 2.192 59 G HA2 -0.188 3.772 3.960 0.000 0.000 0.193 59 G HA3 -0.188 3.772 3.960 0.000 0.000 0.193 59 G C -0.018 174.781 174.900 -0.168 0.000 0.999 59 G CA -0.701 44.241 45.100 -0.263 0.000 0.659 59 G HN 0.562 nan 8.290 nan 0.000 0.503 60 I N 1.619 122.093 120.570 -0.159 0.000 2.328 60 I HA 0.503 4.673 4.170 0.000 0.000 0.287 60 I C -0.140 175.936 176.117 -0.068 0.000 1.012 60 I CA -0.895 60.333 61.300 -0.121 0.000 1.195 60 I CB 1.051 38.950 38.000 -0.168 0.000 1.350 60 I HN -0.078 nan 8.210 nan 0.000 0.464 61 I N 6.956 127.466 120.570 -0.099 0.000 2.607 61 I HA 0.485 4.655 4.170 0.000 0.000 0.305 61 I C -0.151 175.893 176.117 -0.121 0.000 0.995 61 I CA -0.753 60.462 61.300 -0.141 0.000 1.148 61 I CB 2.021 39.825 38.000 -0.327 0.000 1.323 61 I HN 0.118 nan 8.210 nan 0.000 0.461 62 V N 5.068 124.910 119.914 -0.121 0.000 2.686 62 V HA 0.666 4.786 4.120 0.000 0.000 0.306 62 V C -0.920 175.085 176.094 -0.148 0.000 1.065 62 V CA -0.613 61.615 62.300 -0.120 0.000 0.894 62 V CB 2.254 34.029 31.823 -0.081 0.000 1.004 62 V HN 0.423 nan 8.190 nan 0.000 0.424 63 V N 4.462 124.277 119.914 -0.165 0.000 2.733 63 V HA 0.530 4.650 4.120 0.000 0.000 0.306 63 V C -0.212 175.814 176.094 -0.113 0.000 1.084 63 V CA -0.847 61.392 62.300 -0.101 0.000 0.905 63 V CB 2.221 34.020 31.823 -0.041 0.000 1.010 63 V HN 0.874 nan 8.190 nan 0.000 0.424 64 R N 2.457 122.888 120.500 -0.115 0.000 2.357 64 R HA 0.738 5.078 4.340 0.000 0.000 0.296 64 R C -1.431 174.834 176.300 -0.059 0.000 1.052 64 R CA -0.229 55.769 56.100 -0.170 0.000 0.988 64 R CB 1.498 31.593 30.300 -0.342 0.000 1.025 64 R HN 0.542 nan 8.270 nan 0.000 0.469 65 V N 3.407 123.325 119.914 0.007 0.000 2.487 65 V HA 0.510 4.630 4.120 0.000 0.000 0.298 65 V C -0.408 175.770 176.094 0.140 0.000 1.028 65 V CA -0.842 61.499 62.300 0.067 0.000 0.860 65 V CB 1.637 33.477 31.823 0.027 0.000 0.991 65 V HN 0.957 nan 8.190 nan 0.000 0.427 66 A N 6.587 129.492 122.820 0.142 0.000 2.290 66 A HA 0.896 5.216 4.320 0.000 0.000 0.310 66 A C -0.754 176.797 177.584 -0.056 0.000 1.202 66 A CA -0.368 51.715 52.037 0.077 0.000 0.837 66 A CB 0.439 19.615 19.000 0.294 0.000 1.139 66 A HN 0.600 nan 8.150 nan 0.000 0.509 67 I N 2.535 122.996 120.570 -0.182 0.000 2.722 67 I HA 0.366 4.536 4.170 0.000 0.000 0.295 67 I C 0.085 176.048 176.117 -0.256 0.000 1.161 67 I CA -0.807 60.387 61.300 -0.177 0.000 1.032 67 I CB 1.803 39.721 38.000 -0.136 0.000 1.244 67 I HN 0.944 nan 8.210 nan 0.000 0.421 68 R N 4.869 125.234 120.500 -0.224 0.000 2.679 68 R HA 0.264 4.604 4.340 0.000 0.000 0.268 68 R C -0.610 175.593 176.300 -0.161 0.000 1.044 68 R CA 0.084 56.047 56.100 -0.228 0.000 1.105 68 R CB 0.661 30.866 30.300 -0.160 0.000 0.989 68 R HN 0.586 nan 8.270 nan 0.000 0.447 69 K N 0.808 121.123 120.400 -0.143 0.000 2.399 69 K HA 0.559 4.880 4.320 0.000 0.000 0.247 69 K C 0.171 176.735 176.600 -0.060 0.000 1.036 69 K CA 0.049 56.284 56.287 -0.086 0.000 0.977 69 K CB 0.500 32.962 32.500 -0.064 0.000 1.272 69 K HN 0.913 nan 8.250 nan 0.000 0.501 70 G N 0.174 108.952 108.800 -0.036 0.000 2.582 70 G HA2 -0.202 3.758 3.960 0.000 0.000 0.222 70 G HA3 -0.202 3.758 3.960 0.000 0.000 0.222 70 G C -0.587 174.300 174.900 -0.022 0.000 1.311 70 G CA -0.294 44.791 45.100 -0.026 0.000 0.915 70 G HN 0.711 nan 8.290 nan 0.000 0.528 71 S N -1.050 114.640 115.700 -0.017 0.000 2.690 71 S HA 0.752 5.222 4.470 0.000 0.000 0.291 71 S C 0.817 175.407 174.600 -0.017 0.000 1.138 71 S CA 0.866 59.058 58.200 -0.013 0.000 1.013 71 S CB 1.600 64.796 63.200 -0.007 0.000 1.053 71 S HN 2.458 nan 8.310 nan 0.000 0.539 72 S N 0.224 115.916 115.700 -0.013 0.000 2.605 72 S HA -0.076 4.394 4.470 0.000 0.000 0.309 72 S C 0.089 174.679 174.600 -0.017 0.000 1.257 72 S CA 0.106 58.297 58.200 -0.014 0.000 1.033 72 S CB -0.216 62.980 63.200 -0.007 0.000 0.742 72 S HN 0.664 nan 8.310 nan 0.000 0.487 73 R N 2.628 123.116 120.500 -0.020 0.000 3.785 73 R HA 0.265 4.605 4.340 0.000 0.000 0.255 73 R C 0.180 176.468 176.300 -0.019 0.000 1.485 73 R CA -0.060 56.026 56.100 -0.023 0.000 1.555 73 R CB -0.023 30.261 30.300 -0.027 0.000 1.362 73 R HN 0.533 nan 8.270 nan 0.000 0.702 74 R N 0.642 121.133 120.500 -0.015 0.000 2.234 74 R HA 0.211 4.551 4.340 0.000 0.000 0.324 74 R C -0.549 175.740 176.300 -0.018 0.000 1.054 74 R CA -0.119 55.975 56.100 -0.010 0.000 0.912 74 R CB 0.674 30.974 30.300 -0.000 0.000 1.030 74 R HN 0.189 nan 8.270 nan 0.000 0.455 75 T N 3.908 118.451 114.554 -0.019 0.000 2.903 75 T HA 0.032 4.382 4.350 0.000 0.000 0.314 75 T C 0.309 174.982 174.700 -0.045 0.000 1.078 75 T CA -0.033 62.046 62.100 -0.034 0.000 1.114 75 T CB 0.495 69.348 68.868 -0.025 0.000 0.987 75 T HN 0.512 nan 8.240 nan 0.000 0.548 76 R N 1.680 122.117 120.500 -0.105 0.000 2.357 76 R HA 0.320 4.660 4.340 0.000 0.000 0.296 76 R C -0.021 176.134 176.300 -0.241 0.000 1.052 76 R CA -0.858 55.116 56.100 -0.210 0.000 0.988 76 R CB 0.203 30.306 30.300 -0.328 0.000 1.025 76 R HN 0.621 nan 8.270 nan 0.000 0.469 77 F N 3.182 123.129 119.950 -0.005 0.000 2.537 77 F HA -0.089 4.438 4.527 0.000 0.000 0.402 77 F C 0.030 175.827 175.800 -0.005 0.000 1.005 77 F CA -0.111 57.886 58.000 -0.005 0.000 1.203 77 F CB 0.151 39.148 39.000 -0.004 0.000 0.955 77 F HN 0.548 nan 8.300 nan 0.000 0.547 78 N N 2.012 120.816 118.700 0.174 0.000 2.412 78 N HA 0.039 4.779 4.740 0.000 0.000 0.184 78 N C 0.215 175.835 175.510 0.184 0.000 1.101 78 N CA 0.444 53.558 53.050 0.106 0.000 0.881 78 N CB 0.165 38.683 38.487 0.051 0.000 0.969 78 N HN 0.508 nan 8.380 nan 0.000 0.459 79 K N -0.972 119.596 120.400 0.280 0.000 1.776 79 K HA 0.461 4.781 4.320 0.000 0.000 0.262 79 K C 0.104 176.781 176.600 0.130 0.000 0.971 79 K CA -0.777 55.613 56.287 0.172 0.000 0.943 79 K CB -0.423 32.123 32.500 0.078 0.000 2.334 79 K HN -0.133 nan 8.250 nan 0.000 0.894 80 G N 1.721 110.503 108.800 -0.031 0.000 2.391 80 G HA2 0.382 4.342 3.960 0.000 0.000 0.305 80 G HA3 0.382 4.342 3.960 0.000 0.000 0.305 80 G C -0.585 174.114 174.900 -0.335 0.000 1.072 80 G CA -0.023 44.974 45.100 -0.173 0.000 1.016 80 G HN 0.025 nan 8.290 nan 0.000 0.418 81 R N 1.224 121.287 120.500 -0.729 0.000 2.480 81 R HA 0.323 4.663 4.340 0.000 0.000 0.306 81 R C 0.743 176.739 176.300 -0.506 0.000 0.958 81 R CA -0.882 54.813 56.100 -0.676 0.000 0.861 81 R CB 1.115 30.819 30.300 -0.994 0.000 1.171 81 R HN 0.782 nan 8.270 nan 0.000 0.445 82 R N 1.509 121.851 120.500 -0.262 0.000 2.734 82 R HA 0.056 4.396 4.340 0.000 0.000 0.266 82 R C 0.613 176.833 176.300 -0.133 0.000 1.044 82 R CA 0.457 56.458 56.100 -0.164 0.000 1.128 82 R CB 0.215 30.456 30.300 -0.099 0.000 1.010 82 R HN 0.786 nan 8.270 nan 0.000 0.461 83 S N 0.749 116.404 115.700 -0.074 0.000 2.400 83 S HA -0.233 4.237 4.470 0.000 0.000 0.234 83 S C 1.545 176.142 174.600 -0.006 0.000 1.049 83 S CA 1.305 59.492 58.200 -0.022 0.000 1.039 83 S CB -0.226 62.971 63.200 -0.006 0.000 0.856 83 S HN 0.671 nan 8.310 nan 0.000 0.465 84 K N 0.796 121.184 120.400 -0.020 0.000 2.432 84 K HA 0.113 4.433 4.320 0.000 0.000 0.196 84 K C 0.894 177.492 176.600 -0.004 0.000 1.038 84 K CA 0.337 56.619 56.287 -0.008 0.000 0.986 84 K CB 0.035 32.527 32.500 -0.013 0.000 0.782 84 K HN 0.309 nan 8.250 nan 0.000 0.485 85 R N -0.637 119.850 120.500 -0.022 0.000 2.565 85 R HA 0.255 4.595 4.340 0.000 0.000 0.347 85 R C 1.094 177.418 176.300 0.040 0.000 1.010 85 R CA -0.064 56.031 56.100 -0.009 0.000 1.126 85 R CB 0.232 30.504 30.300 -0.047 0.000 1.331 85 R HN 0.124 nan 8.270 nan 0.000 0.552 86 M N 0.552 120.200 119.600 0.080 0.000 2.431 86 M HA 0.235 4.715 4.480 0.000 0.000 0.237 86 M C 0.075 176.541 176.300 0.277 0.000 1.130 86 M CA 0.141 55.638 55.300 0.328 0.000 1.002 86 M CB -0.038 32.764 32.600 0.337 0.000 1.524 86 M HN -0.033 nan 8.290 nan 0.000 0.482 87 M N -0.513 119.176 119.600 0.148 0.000 2.250 87 M HA 0.058 4.538 4.480 0.000 0.000 0.325 87 M C 0.761 177.105 176.300 0.075 0.000 1.084 87 M CA 0.209 55.563 55.300 0.089 0.000 1.161 87 M CB 0.374 33.008 32.600 0.057 0.000 1.481 87 M HN -0.071 nan 8.290 nan 0.000 0.449 88 V N -0.707 119.229 119.914 0.038 0.000 3.154 88 V HA 0.009 4.129 4.120 0.000 0.000 0.221 88 V C 1.325 177.421 176.094 0.003 0.000 1.504 88 V CA 0.061 62.368 62.300 0.012 0.000 1.243 88 V CB -0.094 31.719 31.823 -0.017 0.000 1.115 88 V HN 0.848 nan 8.190 nan 0.000 0.481 89 N N 1.025 119.728 118.700 0.004 0.000 2.258 89 N HA 0.040 4.780 4.740 0.000 0.000 0.183 89 N C 1.798 177.311 175.510 0.004 0.000 1.029 89 N CA 1.065 54.116 53.050 0.001 0.000 0.857 89 N CB 0.034 38.521 38.487 -0.000 0.000 1.008 89 N HN 0.383 nan 8.380 nan 0.000 0.433 90 R N 0.426 120.931 120.500 0.009 0.000 2.236 90 R HA 0.191 4.531 4.340 0.000 0.000 0.208 90 R C 0.657 176.963 176.300 0.010 0.000 1.036 90 R CA 0.177 56.283 56.100 0.010 0.000 1.001 90 R CB 0.100 30.407 30.300 0.012 0.000 0.896 90 R HN 0.193 nan 8.270 nan 0.000 0.464 91 I N 1.468 122.045 120.570 0.012 0.000 2.696 91 I HA -0.003 4.167 4.170 0.000 0.000 0.284 91 I C 0.524 176.645 176.117 0.006 0.000 1.129 91 I CA 0.378 61.685 61.300 0.011 0.000 1.410 91 I CB 1.070 39.079 38.000 0.015 0.000 1.399 91 I HN 0.095 nan 8.210 nan 0.000 0.579 92 T N 2.959 117.516 114.554 0.005 0.000 2.933 92 T HA 0.452 4.802 4.350 0.000 0.000 0.305 92 T C -0.248 174.452 174.700 0.002 0.000 1.092 92 T CA -1.247 60.854 62.100 0.001 0.000 1.008 92 T CB 1.478 70.347 68.868 0.002 0.000 1.102 92 T HN 0.419 nan 8.240 nan 0.000 0.469 93 R N 1.983 122.482 120.500 -0.002 0.000 2.705 93 R HA 0.023 4.363 4.340 0.000 0.000 0.264 93 R C 0.693 176.994 176.300 0.001 0.000 0.988 93 R CA 0.086 56.185 56.100 -0.002 0.000 1.103 93 R CB 0.298 30.593 30.300 -0.007 0.000 0.950 93 R HN 0.789 nan 8.270 nan 0.000 0.427 94 K N 1.017 121.419 120.400 0.003 0.000 2.444 94 K HA 0.043 4.363 4.320 0.000 0.000 0.193 94 K C 0.516 177.119 176.600 0.005 0.000 1.024 94 K CA 0.351 56.641 56.287 0.005 0.000 1.077 94 K CB 0.336 32.840 32.500 0.007 0.000 0.833 94 K HN 0.291 nan 8.250 nan 0.000 0.517 95 K N 2.322 122.724 120.400 0.002 0.000 2.221 95 K HA 0.110 4.430 4.320 0.000 0.000 0.258 95 K C -0.619 175.977 176.600 -0.007 0.000 0.944 95 K CA -0.697 55.591 56.287 0.001 0.000 0.823 95 K CB 0.916 33.417 32.500 0.003 0.000 1.113 95 K HN 0.046 nan 8.250 nan 0.000 0.431 96 N N 4.298 122.993 118.700 -0.009 0.000 2.483 96 N HA 0.041 4.781 4.740 0.000 0.000 0.269 96 N C 1.188 176.669 175.510 -0.048 0.000 1.209 96 N CA -0.179 52.862 53.050 -0.015 0.000 0.969 96 N CB 0.818 39.306 38.487 0.001 0.000 1.173 96 N HN 0.542 nan 8.380 nan 0.000 0.475 97 I N 0.319 120.851 120.570 -0.063 0.000 2.069 97 I HA -0.384 3.786 4.170 0.000 0.000 0.237 97 I C 2.676 178.634 176.117 -0.264 0.000 1.053 97 I CA 1.813 63.033 61.300 -0.133 0.000 1.311 97 I CB -0.448 37.485 38.000 -0.111 0.000 1.030 97 I HN 0.683 nan 8.210 nan 0.000 0.398 98 Q N 0.967 120.543 119.800 -0.373 0.000 2.242 98 Q HA -0.312 4.028 4.340 0.000 0.000 0.211 98 Q C 2.220 178.072 176.000 -0.245 0.000 0.992 98 Q CA 2.019 57.495 55.803 -0.544 0.000 0.889 98 Q CB -0.119 28.533 28.738 -0.145 0.000 0.913 98 Q HN 0.345 nan 8.270 nan 0.000 0.422 99 R N -0.255 120.167 120.500 -0.130 0.000 2.093 99 R HA 0.012 4.352 4.340 0.000 0.000 0.224 99 R C 2.141 178.406 176.300 -0.058 0.000 1.101 99 R CA 1.194 57.255 56.100 -0.066 0.000 0.979 99 R CB -0.040 30.244 30.300 -0.027 0.000 0.877 99 R HN 0.364 nan 8.270 nan 0.000 0.441 100 I N 0.331 120.856 120.570 -0.076 0.000 2.252 100 I HA -0.203 3.967 4.170 0.000 0.000 0.245 100 I C 2.463 178.542 176.117 -0.062 0.000 1.102 100 I CA 1.064 62.336 61.300 -0.047 0.000 1.385 100 I CB -0.511 37.453 38.000 -0.061 0.000 1.064 100 I HN 0.239 nan 8.210 nan 0.000 0.414 101 A N 1.214 123.947 122.820 -0.145 0.000 1.859 101 A HA -0.307 4.013 4.320 0.000 0.000 0.218 101 A C 2.215 179.758 177.584 -0.069 0.000 1.209 101 A CA 2.349 54.300 52.037 -0.144 0.000 0.639 101 A CB -0.937 17.879 19.000 -0.308 0.000 0.835 101 A HN 0.501 nan 8.150 nan 0.000 0.450 102 E N -0.445 119.708 120.200 -0.078 0.000 2.097 102 E HA -0.243 4.107 4.350 0.000 0.000 0.196 102 E C 2.055 178.642 176.600 -0.021 0.000 1.000 102 E CA 1.443 57.812 56.400 -0.051 0.000 0.804 102 E CB -0.274 29.389 29.700 -0.062 0.000 0.740 102 E HN 0.757 nan 8.360 nan 0.000 0.454 103 E N 0.787 120.998 120.200 0.017 0.000 2.007 103 E HA -0.178 4.172 4.350 0.000 0.000 0.194 103 E C 2.235 178.938 176.600 0.172 0.000 0.999 103 E CA 0.849 57.330 56.400 0.135 0.000 0.811 103 E CB -0.158 29.680 29.700 0.229 0.000 0.762 103 E HN 0.177 nan 8.360 nan 0.000 0.450 104 R N 0.518 121.084 120.500 0.110 0.000 2.119 104 R HA -0.217 4.123 4.340 0.000 0.000 0.246 104 R C 2.407 178.775 176.300 0.113 0.000 1.146 104 R CA 1.338 57.493 56.100 0.092 0.000 0.962 104 R CB -0.504 29.822 30.300 0.044 0.000 0.863 104 R HN 0.155 nan 8.270 nan 0.000 0.442 105 A N 1.779 124.662 122.820 0.106 0.000 1.851 105 A HA -0.269 4.051 4.320 0.000 0.000 0.216 105 A C 2.037 179.782 177.584 0.268 0.000 1.195 105 A CA 1.797 53.935 52.037 0.168 0.000 0.622 105 A CB -0.889 18.162 19.000 0.084 0.000 0.831 105 A HN 0.418 nan 8.150 nan 0.000 0.444 106 N N 0.012 118.807 118.700 0.159 0.000 2.043 106 N HA -0.215 4.525 4.740 0.000 0.000 0.193 106 N C 1.905 177.562 175.510 0.245 0.000 1.037 106 N CA 1.798 54.944 53.050 0.160 0.000 0.851 106 N CB -0.432 38.022 38.487 -0.055 0.000 1.027 106 N HN 0.516 nan 8.380 nan 0.000 0.422 107 R N 0.316 120.975 120.500 0.265 0.000 2.133 107 R HA -0.099 4.241 4.340 0.000 0.000 0.247 107 R C 1.968 178.318 176.300 0.084 0.000 1.151 107 R CA 1.284 57.515 56.100 0.219 0.000 0.971 107 R CB -0.077 30.329 30.300 0.176 0.000 0.866 107 R HN 0.260 nan 8.270 nan 0.000 0.447 108 K N -0.093 120.332 120.400 0.042 0.000 2.209 108 K HA -0.102 4.218 4.320 0.000 0.000 0.204 108 K C 0.511 176.783 176.600 -0.546 0.000 1.048 108 K CA 1.064 57.200 56.287 -0.252 0.000 0.940 108 K CB 0.001 32.311 32.500 -0.318 0.000 0.729 108 K HN 0.161 nan 8.250 nan 0.000 0.451 109 F N 1.775 121.743 119.950 0.030 0.000 2.471 109 F HA 0.235 4.762 4.527 0.000 0.000 0.318 109 F C -1.584 174.234 175.800 0.030 0.000 1.308 109 F CA -2.467 55.545 58.000 0.020 0.000 1.162 109 F CB 1.056 40.059 39.000 0.005 0.000 1.383 109 F HN -0.116 nan 8.300 nan 0.000 0.552 110 P HA -0.216 nan 4.420 nan 0.000 0.225 110 P C 0.505 177.866 177.300 0.101 0.000 1.141 110 P CA 1.469 64.633 63.100 0.106 0.000 0.774 110 P CB 0.231 31.963 31.700 0.055 0.000 0.760 111 N N -1.411 117.356 118.700 0.111 0.000 2.181 111 N HA 0.067 4.807 4.740 0.000 0.000 0.207 111 N C 0.502 176.055 175.510 0.072 0.000 1.182 111 N CA -0.053 53.046 53.050 0.082 0.000 0.893 111 N CB -0.048 38.483 38.487 0.072 0.000 1.032 111 N HN 0.176 nan 8.380 nan 0.000 0.513 112 L N 0.521 121.802 121.223 0.097 0.000 2.376 112 L HA 0.555 4.895 4.340 0.000 0.000 0.267 112 L C 0.234 177.109 176.870 0.009 0.000 1.035 112 L CA -0.983 53.880 54.840 0.038 0.000 0.800 112 L CB 1.099 43.174 42.059 0.027 0.000 1.290 112 L HN -0.165 nan 8.230 nan 0.000 0.462 113 R N -0.256 120.216 120.500 -0.048 0.000 2.686 113 R HA 0.545 4.885 4.340 0.000 0.000 0.286 113 R C -1.281 174.969 176.300 -0.084 0.000 0.969 113 R CA -0.894 55.167 56.100 -0.065 0.000 0.898 113 R CB 2.456 32.712 30.300 -0.074 0.000 1.183 113 R HN 0.251 nan 8.270 nan 0.000 0.456 114 V N 3.969 123.834 119.914 -0.082 0.000 2.686 114 V HA 0.008 4.128 4.120 0.000 0.000 0.295 114 V C 0.912 176.997 176.094 -0.015 0.000 1.055 114 V CA 0.019 62.280 62.300 -0.067 0.000 1.050 114 V CB 1.252 33.025 31.823 -0.083 0.000 0.984 114 V HN 0.655 nan 8.190 nan 0.000 0.482 115 L N 3.020 124.246 121.223 0.005 0.000 2.433 115 L HA 0.454 4.794 4.340 0.000 0.000 0.200 115 L C 0.489 177.418 176.870 0.097 0.000 1.059 115 L CA 1.287 56.173 54.840 0.076 0.000 0.835 115 L CB 0.485 42.578 42.059 0.057 0.000 1.076 115 L HN 0.857 nan 8.230 nan 0.000 0.481 116 N N -0.929 117.809 118.700 0.064 0.000 3.348 116 N HA 0.192 4.932 4.740 0.000 0.000 0.233 116 N C -1.442 174.106 175.510 0.063 0.000 1.440 116 N CA 0.418 53.512 53.050 0.073 0.000 0.887 116 N CB 1.771 40.315 38.487 0.096 0.000 1.410 116 N HN 0.177 nan 8.380 nan 0.000 0.502 117 S N -0.124 115.625 115.700 0.081 0.000 2.685 117 S HA 0.890 5.360 4.470 0.000 0.000 0.282 117 S C -1.593 173.111 174.600 0.174 0.000 1.159 117 S CA -0.583 57.645 58.200 0.048 0.000 0.833 117 S CB 2.111 65.310 63.200 -0.001 0.000 1.151 117 S HN 0.695 nan 8.310 nan 0.000 0.485 118 Y N -1.941 118.378 120.300 0.031 0.000 2.573 118 Y HA 0.754 5.304 4.550 0.000 0.000 0.328 118 Y C -0.498 175.368 175.900 -0.056 0.000 1.170 118 Y CA -0.896 57.201 58.100 -0.005 0.000 1.078 118 Y CB 0.708 39.115 38.460 -0.089 0.000 1.341 118 Y HN 0.859 nan 8.280 nan 0.000 0.459 119 S N 0.605 116.325 115.700 0.033 0.000 2.585 119 S HA 0.505 4.975 4.470 0.000 0.000 0.273 119 S C 0.151 174.752 174.600 0.001 0.000 1.339 119 S CA 0.212 58.237 58.200 -0.292 0.000 1.028 119 S CB 0.680 63.735 63.200 -0.241 0.000 0.906 119 S HN 1.557 nan 8.310 nan 0.000 0.528 120 V N 0.405 120.343 119.914 0.040 0.000 3.070 120 V HA 0.720 4.840 4.120 0.000 0.000 0.355 120 V C 0.566 177.050 176.094 0.650 0.000 1.400 120 V CA 0.120 62.618 62.300 0.329 0.000 1.170 120 V CB -0.734 31.185 31.823 0.161 0.000 1.169 120 V HN 1.449 nan 8.190 nan 0.000 0.554 121 G N 0.934 110.043 108.800 0.515 0.000 2.525 121 G HA2 0.272 4.232 3.960 0.000 0.000 0.685 121 G HA3 0.272 4.232 3.960 0.000 0.000 0.685 121 G C -0.803 174.435 174.900 0.564 0.000 1.290 121 G CA 0.064 45.488 45.100 0.540 0.000 0.915 121 G HN 1.523 nan 8.290 nan 0.000 0.548 122 E N -0.914 119.591 120.200 0.509 0.000 2.432 122 E HA 0.697 5.047 4.350 0.000 0.000 0.279 122 E C -0.824 175.950 176.600 0.290 0.000 1.099 122 E CA -0.246 56.288 56.400 0.224 0.000 0.859 122 E CB 1.833 31.574 29.700 0.068 0.000 1.402 122 E HN 0.906 nan 8.360 nan 0.000 0.451 123 D N -0.184 120.284 120.400 0.112 0.000 3.096 123 D HA 0.297 4.937 4.640 0.000 0.000 0.277 123 D C 1.216 177.578 176.300 0.104 0.000 1.256 123 D CA 0.046 54.157 54.000 0.185 0.000 1.044 123 D CB -0.313 40.658 40.800 0.285 0.000 1.318 123 D HN 0.557 nan 8.370 nan 0.000 0.622 124 G N -0.438 108.435 108.800 0.121 0.000 2.491 124 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 124 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 124 G C 1.252 176.178 174.900 0.043 0.000 1.180 124 G CA 1.625 46.775 45.100 0.083 0.000 0.774 124 G HN 0.659 nan 8.290 nan 0.000 0.562 125 R N -0.938 119.592 120.500 0.050 0.000 2.549 125 R HA 0.373 4.713 4.340 0.000 0.000 0.344 125 R C -0.168 175.999 176.300 -0.220 0.000 0.979 125 R CA -0.407 55.656 56.100 -0.061 0.000 1.140 125 R CB 0.045 30.303 30.300 -0.070 0.000 1.377 125 R HN 0.382 nan 8.270 nan 0.000 0.541 126 H N 0.811 119.715 119.070 -0.276 0.000 2.693 126 H HA 0.579 5.135 4.556 0.000 0.000 0.348 126 H C -0.860 174.095 175.328 -0.621 0.000 1.222 126 H CA -0.555 55.149 56.048 -0.574 0.000 1.270 126 H CB 1.556 30.676 29.762 -1.070 0.000 1.798 126 H HN -0.146 nan 8.280 nan 0.000 0.592 127 K N 1.372 121.390 120.400 -0.637 0.000 2.635 127 K HA 0.096 4.416 4.320 0.000 0.000 0.266 127 K C -1.699 174.737 176.600 -0.273 0.000 1.033 127 K CA -0.466 55.633 56.287 -0.314 0.000 0.919 127 K CB 1.532 34.012 32.500 -0.034 0.000 1.289 127 K HN 0.456 nan 8.250 nan 0.000 0.463 128 W N 2.158 123.523 121.300 0.109 0.000 2.520 128 W HA 0.354 5.014 4.660 0.000 0.000 0.323 128 W C 0.040 176.500 176.519 -0.098 0.000 1.062 128 W CA -0.438 56.894 57.345 -0.023 0.000 1.215 128 W CB 1.465 30.745 29.460 -0.299 0.000 1.340 128 W HN 0.559 nan 8.180 nan 0.000 0.516 129 H N 0.193 119.270 119.070 0.013 0.000 2.771 129 H HA 0.245 4.801 4.556 0.000 0.000 0.361 129 H C -0.867 174.295 175.328 -0.276 0.000 1.108 129 H CA -0.698 55.273 56.048 -0.129 0.000 1.201 129 H CB 2.021 31.723 29.762 -0.100 0.000 1.681 129 H HN 0.241 nan 8.280 nan 0.000 0.534 130 E N 1.873 121.788 120.200 -0.475 0.000 2.174 130 E HA 0.443 4.793 4.350 0.000 0.000 0.282 130 E C -0.683 175.602 176.600 -0.525 0.000 0.992 130 E CA -0.713 55.351 56.400 -0.560 0.000 0.803 130 E CB 1.814 31.047 29.700 -0.778 0.000 1.090 130 E HN 0.187 nan 8.360 nan 0.000 0.396 131 V N 4.726 124.477 119.914 -0.272 0.000 2.547 131 V HA 0.366 4.486 4.120 0.000 0.000 0.299 131 V C 0.006 176.014 176.094 -0.144 0.000 1.040 131 V CA -0.656 61.540 62.300 -0.174 0.000 0.913 131 V CB 1.579 33.333 31.823 -0.116 0.000 0.992 131 V HN 0.608 nan 8.190 nan 0.000 0.449 132 I N 5.319 125.846 120.570 -0.073 0.000 2.371 132 I HA 0.324 4.494 4.170 0.000 0.000 0.282 132 I C -0.816 175.265 176.117 -0.060 0.000 1.031 132 I CA -0.273 61.011 61.300 -0.027 0.000 1.180 132 I CB 1.048 39.094 38.000 0.077 0.000 1.336 132 I HN 0.363 nan 8.210 nan 0.000 0.467 133 L N 7.060 128.202 121.223 -0.136 0.000 2.387 133 L HA 0.556 4.896 4.340 0.000 0.000 0.266 133 L C -0.148 176.640 176.870 -0.137 0.000 1.059 133 L CA -0.524 54.219 54.840 -0.161 0.000 0.801 133 L CB 0.919 42.809 42.059 -0.281 0.000 1.223 133 L HN 0.292 nan 8.230 nan 0.000 0.456 134 I N 0.331 120.821 120.570 -0.134 0.000 2.619 134 I HA 0.198 4.368 4.170 0.000 0.000 0.292 134 I C -0.823 175.224 176.117 -0.116 0.000 1.100 134 I CA -0.555 60.662 61.300 -0.138 0.000 1.043 134 I CB 1.853 39.746 38.000 -0.179 0.000 1.239 134 I HN 0.540 nan 8.210 nan 0.000 0.420 135 D N 8.398 128.741 120.400 -0.094 0.000 2.422 135 D HA 0.189 4.829 4.640 0.000 0.000 0.227 135 D C -1.599 174.676 176.300 -0.041 0.000 1.190 135 D CA -1.606 52.369 54.000 -0.041 0.000 0.905 135 D CB 1.410 42.205 40.800 -0.008 0.000 1.034 135 D HN 0.242 nan 8.370 nan 0.000 0.507 136 P HA 0.015 nan 4.420 nan 0.000 0.247 136 P C 0.006 177.281 177.300 -0.042 0.000 1.225 136 P CA 0.397 63.444 63.100 -0.088 0.000 0.768 136 P CB 0.555 32.194 31.700 -0.102 0.000 1.020 137 D N -1.742 118.658 120.400 -0.000 0.000 2.479 137 D HA 0.041 4.681 4.640 0.000 0.000 0.218 137 D C -0.086 176.223 176.300 0.015 0.000 1.177 137 D CA -0.030 53.971 54.000 0.003 0.000 0.830 137 D CB 0.245 41.051 40.800 0.010 0.000 1.014 137 D HN 0.276 nan 8.370 nan 0.000 0.503 138 H N 2.170 121.211 119.070 -0.048 0.000 2.595 138 H HA 0.237 4.793 4.556 0.000 0.000 0.313 138 H C -2.485 172.813 175.328 -0.050 0.000 1.023 138 H CA -1.799 54.223 56.048 -0.043 0.000 1.218 138 H CB 1.923 31.660 29.762 -0.043 0.000 1.403 138 H HN -0.123 nan 8.280 nan 0.000 0.477 139 P HA 0.006 nan 4.420 nan 0.000 0.269 139 P C 0.382 177.708 177.300 0.043 0.000 1.211 139 P CA 1.478 64.520 63.100 -0.097 0.000 0.781 139 P CB 1.303 32.913 31.700 -0.151 0.000 0.877 140 A N 1.369 124.210 122.820 0.035 0.000 3.555 140 A HA -0.179 4.141 4.320 0.000 0.000 0.216 140 A C 1.244 178.839 177.584 0.018 0.000 0.826 140 A CA 0.860 52.929 52.037 0.054 0.000 1.969 140 A CB -2.547 16.535 19.000 0.137 0.000 0.742 140 A HN 0.451 nan 8.150 nan 0.000 0.670 141 I N -0.954 119.627 120.570 0.019 0.000 4.032 141 I HA 0.064 4.234 4.170 0.000 0.000 0.313 141 I C 2.042 178.121 176.117 -0.064 0.000 1.272 141 I CA 0.789 62.062 61.300 -0.045 0.000 1.307 141 I CB -0.081 37.882 38.000 -0.062 0.000 1.155 141 I HN 0.275 nan 8.210 nan 0.000 0.431 142 K N 0.870 121.246 120.400 -0.040 0.000 2.103 142 K HA 0.033 4.353 4.320 0.000 0.000 0.204 142 K C 1.681 178.260 176.600 -0.035 0.000 1.052 142 K CA 1.201 57.459 56.287 -0.049 0.000 0.945 142 K CB 0.018 32.491 32.500 -0.045 0.000 0.722 142 K HN 0.083 nan 8.250 nan 0.000 0.443 143 S N 0.961 116.646 115.700 -0.025 0.000 2.631 143 S HA 0.002 4.472 4.470 0.000 0.000 0.217 143 S C -0.013 174.579 174.600 -0.013 0.000 0.958 143 S CA -0.035 58.156 58.200 -0.016 0.000 0.920 143 S CB -0.034 63.158 63.200 -0.013 0.000 0.776 143 S HN 0.207 nan 8.310 nan 0.000 0.517 144 D N 1.848 122.235 120.400 -0.022 0.000 2.274 144 D HA 0.112 4.752 4.640 0.000 0.000 0.239 144 D C -0.110 176.189 176.300 -0.003 0.000 1.104 144 D CA -0.243 53.746 54.000 -0.019 0.000 0.840 144 D CB 0.906 41.683 40.800 -0.038 0.000 1.100 144 D HN -0.031 nan 8.370 nan 0.000 0.477 145 D N 2.544 122.953 120.400 0.016 0.000 2.371 145 D HA -0.080 4.560 4.640 0.000 0.000 0.221 145 D C 0.828 177.174 176.300 0.076 0.000 0.986 145 D CA 0.745 54.769 54.000 0.041 0.000 0.899 145 D CB 0.578 41.397 40.800 0.032 0.000 0.902 145 D HN 0.616 nan 8.370 nan 0.000 0.530 146 Q N -0.532 119.311 119.800 0.072 0.000 2.217 146 Q HA 0.264 4.604 4.340 0.000 0.000 0.217 146 Q C 1.469 177.584 176.000 0.191 0.000 0.844 146 Q CA 0.055 55.932 55.803 0.124 0.000 0.957 146 Q CB 1.461 30.241 28.738 0.070 0.000 1.127 146 Q HN 0.194 nan 8.270 nan 0.000 0.503 147 L N -0.505 120.750 121.223 0.052 0.000 3.327 147 L HA 0.096 4.436 4.340 0.000 0.000 0.299 147 L C 1.960 178.582 176.870 -0.414 0.000 1.201 147 L CA 0.355 55.080 54.840 -0.191 0.000 1.059 147 L CB 0.374 42.324 42.059 -0.182 0.000 1.488 147 L HN 0.111 nan 8.230 nan 0.000 0.609 148 S N 1.294 116.899 115.700 -0.158 0.000 2.380 148 S HA -0.241 4.229 4.470 0.000 0.000 0.229 148 S C 1.874 176.354 174.600 -0.200 0.000 1.043 148 S CA 1.521 59.638 58.200 -0.139 0.000 1.038 148 S CB -0.804 62.387 63.200 -0.016 0.000 0.872 148 S HN 0.665 nan 8.310 nan 0.000 0.456 149 W N 1.640 122.907 121.300 -0.055 0.000 2.321 149 W HA -0.092 4.568 4.660 0.000 0.000 0.306 149 W C 1.993 178.427 176.519 -0.141 0.000 1.217 149 W CA 0.699 58.002 57.345 -0.070 0.000 1.257 149 W CB -1.172 28.242 29.460 -0.077 0.000 1.145 149 W HN 0.358 nan 8.180 nan 0.000 0.509 150 I N 1.756 121.251 120.570 -1.791 0.000 2.657 150 I HA -0.277 3.893 4.170 0.000 0.000 0.261 150 I C 2.323 178.051 176.117 -0.648 0.000 1.212 150 I CA 1.489 61.747 61.300 -1.737 0.000 1.453 150 I CB -0.072 36.790 38.000 -1.898 0.000 1.092 150 I HN -0.101 nan 8.210 nan 0.000 0.452 151 S N 0.658 116.105 115.700 -0.421 0.000 2.371 151 S HA 0.003 4.473 4.470 0.000 0.000 0.224 151 S C 0.634 175.199 174.600 -0.059 0.000 1.029 151 S CA 0.160 58.247 58.200 -0.189 0.000 0.978 151 S CB -0.137 62.979 63.200 -0.141 0.000 0.833 151 S HN 0.348 nan 8.310 nan 0.000 0.466 152 R N 2.414 122.914 120.500 0.001 0.000 2.489 152 R HA -0.060 4.280 4.340 0.000 0.000 0.287 152 R C 1.275 177.639 176.300 0.107 0.000 0.902 152 R CA 0.389 56.544 56.100 0.090 0.000 1.136 152 R CB -0.911 29.502 30.300 0.189 0.000 0.872 152 R HN 0.306 nan 8.270 nan 0.000 0.421 153 T N 3.272 117.868 114.554 0.069 0.000 2.680 153 T HA -0.241 4.109 4.350 0.000 0.000 0.268 153 T C 1.647 176.390 174.700 0.072 0.000 1.033 153 T CA 1.732 63.867 62.100 0.058 0.000 1.152 153 T CB -0.082 68.810 68.868 0.040 0.000 0.859 153 T HN 0.517 nan 8.240 nan 0.000 0.452 154 R N 0.033 120.581 120.500 0.081 0.000 2.371 154 R HA -0.077 4.263 4.340 0.000 0.000 0.226 154 R C 1.690 177.967 176.300 -0.039 0.000 1.132 154 R CA 0.823 56.943 56.100 0.032 0.000 1.027 154 R CB -0.171 30.152 30.300 0.038 0.000 0.848 154 R HN 0.579 nan 8.270 nan 0.000 0.479 155 H N -0.405 118.701 119.070 0.061 0.000 2.652 155 H HA 0.167 4.723 4.556 0.000 0.000 0.274 155 H C -0.026 175.323 175.328 0.035 0.000 1.021 155 H CA -0.186 55.902 56.048 0.067 0.000 1.187 155 H CB 0.522 30.335 29.762 0.085 0.000 1.505 155 H HN -0.010 nan 8.280 nan 0.000 0.530 156 R N 1.401 121.964 120.500 0.105 0.000 2.614 156 R HA -0.050 4.290 4.340 0.000 0.000 0.335 156 R C 0.082 176.433 176.300 0.085 0.000 0.859 156 R CA 0.251 56.400 56.100 0.081 0.000 1.123 156 R CB -0.286 30.055 30.300 0.068 0.000 0.887 156 R HN 0.254 nan 8.270 nan 0.000 0.407 157 L N 2.647 123.912 121.223 0.070 0.000 3.523 157 L HA -0.286 4.054 4.340 0.000 0.000 0.668 157 L C 1.116 177.981 176.870 -0.008 0.000 1.211 157 L CA 0.325 55.186 54.840 0.035 0.000 1.096 157 L CB -1.063 41.162 42.059 0.277 0.000 1.617 157 L HN 0.728 nan 8.230 nan 0.000 0.873 158 R N 0.090 120.574 120.500 -0.028 0.000 2.062 158 R HA -0.089 4.251 4.340 0.000 0.000 0.226 158 R C 2.148 178.413 176.300 -0.059 0.000 1.125 158 R CA 1.637 57.752 56.100 0.024 0.000 0.966 158 R CB -0.447 29.959 30.300 0.175 0.000 0.861 158 R HN 0.778 nan 8.270 nan 0.000 0.433 159 T N 0.353 114.784 114.554 -0.206 0.000 2.624 159 T HA -0.207 4.143 4.350 0.000 0.000 0.268 159 T C 1.786 176.398 174.700 -0.147 0.000 1.041 159 T CA 1.522 63.474 62.100 -0.247 0.000 1.159 159 T CB -0.824 67.773 68.868 -0.452 0.000 0.863 159 T HN 0.213 nan 8.240 nan 0.000 0.434 160 F N 1.795 121.763 119.950 0.030 0.000 2.449 160 F HA 0.071 4.598 4.527 0.000 0.000 0.299 160 F C 2.646 178.454 175.800 0.013 0.000 1.092 160 F CA 0.389 58.400 58.000 0.018 0.000 1.446 160 F CB -0.292 38.719 39.000 0.017 0.000 1.084 160 F HN 0.070 nan 8.300 nan 0.000 0.567 161 R N -0.225 120.357 120.500 0.136 0.000 2.472 161 R HA 0.220 4.560 4.340 0.000 0.000 0.279 161 R C 1.298 177.627 176.300 0.049 0.000 0.953 161 R CA 0.463 56.613 56.100 0.084 0.000 1.088 161 R CB 0.655 30.988 30.300 0.055 0.000 1.197 161 R HN 0.225 nan 8.270 nan 0.000 0.536 162 G N 1.463 110.290 108.800 0.044 0.000 2.160 162 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 162 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 162 G C 0.591 175.506 174.900 0.024 0.000 1.008 162 G CA 0.064 45.181 45.100 0.029 0.000 0.724 162 G HN 0.304 nan 8.290 nan 0.000 0.514 163 L N -0.023 121.216 121.223 0.027 0.000 2.554 163 L HA 0.110 4.450 4.340 0.000 0.000 0.226 163 L C 2.200 179.110 176.870 0.067 0.000 1.137 163 L CA 0.796 55.662 54.840 0.043 0.000 0.863 163 L CB -0.320 41.768 42.059 0.048 0.000 0.985 163 L HN 0.406 nan 8.230 nan 0.000 0.451 164 T N -0.796 113.787 114.554 0.048 0.000 2.619 164 T HA -0.036 4.314 4.350 0.000 0.000 0.330 164 T C 1.561 176.285 174.700 0.039 0.000 1.037 164 T CA 0.510 62.639 62.100 0.049 0.000 1.005 164 T CB 0.857 69.734 68.868 0.015 0.000 1.084 164 T HN 0.404 nan 8.240 nan 0.000 0.521 165 S N 1.429 117.153 115.700 0.039 0.000 2.406 165 S HA -0.081 4.389 4.470 0.000 0.000 0.211 165 S C 2.409 177.025 174.600 0.027 0.000 1.045 165 S CA 1.134 59.353 58.200 0.032 0.000 1.058 165 S CB -1.403 61.823 63.200 0.043 0.000 1.044 165 S HN 0.913 nan 8.310 nan 0.000 0.413 166 A N 1.968 124.806 122.820 0.030 0.000 2.084 166 A HA 0.109 4.429 4.320 0.000 0.000 0.221 166 A C 2.317 179.912 177.584 0.019 0.000 1.161 166 A CA 1.866 53.919 52.037 0.028 0.000 0.653 166 A CB -1.917 17.101 19.000 0.029 0.000 0.802 166 A HN 0.784 nan 8.150 nan 0.000 0.457 167 G N -0.309 108.501 108.800 0.017 0.000 2.514 167 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 167 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 167 G C 1.738 176.647 174.900 0.016 0.000 1.198 167 G CA 1.063 46.172 45.100 0.016 0.000 0.780 167 G HN 0.574 nan 8.290 nan 0.000 0.565 168 R N -0.001 120.508 120.500 0.015 0.000 2.120 168 R HA 0.033 4.373 4.340 0.000 0.000 0.234 168 R C 2.844 179.151 176.300 0.010 0.000 1.123 168 R CA 1.072 57.178 56.100 0.010 0.000 0.975 168 R CB -0.166 30.137 30.300 0.006 0.000 0.866 168 R HN 0.327 nan 8.270 nan 0.000 0.446 169 R N -0.614 119.894 120.500 0.013 0.000 2.090 169 R HA -0.067 4.273 4.340 0.000 0.000 0.228 169 R C 2.351 178.660 176.300 0.016 0.000 1.110 169 R CA 1.213 57.322 56.100 0.015 0.000 0.973 169 R CB -0.533 29.779 30.300 0.020 0.000 0.869 169 R HN 0.264 nan 8.270 nan 0.000 0.440 170 C N 0.950 120.259 119.300 0.016 0.000 2.500 170 C HA 0.130 4.590 4.460 0.000 0.000 0.273 170 C C 1.878 176.876 174.990 0.013 0.000 1.428 170 C CA 0.062 59.089 59.018 0.015 0.000 1.766 170 C CB -0.785 26.962 27.740 0.013 0.000 1.817 170 C HN 0.305 nan 8.230 nan 0.000 0.543 171 R N 0.156 120.663 120.500 0.012 0.000 2.359 171 R HA 0.182 4.522 4.340 0.000 0.000 0.231 171 R C 1.449 177.754 176.300 0.009 0.000 0.913 171 R CA 0.664 56.771 56.100 0.011 0.000 1.075 171 R CB -0.151 30.155 30.300 0.011 0.000 1.087 171 R HN 0.576 nan 8.270 nan 0.000 0.515 172 G N 1.603 110.409 108.800 0.009 0.000 2.273 172 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 172 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 172 G C 0.397 175.300 174.900 0.006 0.000 1.047 172 G CA 0.061 45.166 45.100 0.008 0.000 0.869 172 G HN 0.341 nan 8.290 nan 0.000 0.502 173 L N -1.340 119.886 121.223 0.005 0.000 2.640 173 L HA 0.236 4.576 4.340 0.000 0.000 0.230 173 L C 2.766 179.636 176.870 0.001 0.000 1.123 173 L CA -0.019 54.822 54.840 0.002 0.000 0.900 173 L CB -0.123 41.937 42.059 0.001 0.000 1.146 173 L HN 0.277 nan 8.230 nan 0.000 0.484 174 R N 0.615 121.117 120.500 0.003 0.000 2.113 174 R HA -0.113 4.227 4.340 0.000 0.000 0.244 174 R C 1.163 177.463 176.300 -0.000 0.000 1.142 174 R CA 1.231 57.332 56.100 0.002 0.000 0.953 174 R CB -0.692 29.611 30.300 0.005 0.000 0.860 174 R HN 0.325 nan 8.270 nan 0.000 0.438 175 G N 0.046 108.846 108.800 0.001 0.000 2.353 175 G HA2 0.081 4.041 3.960 0.000 0.000 0.284 175 G HA3 0.081 4.041 3.960 0.000 0.000 0.284 175 G C 0.024 174.923 174.900 -0.001 0.000 1.172 175 G CA -0.480 44.620 45.100 0.000 0.000 0.854 175 G HN 0.272 nan 8.290 nan 0.000 0.485 176 Q N 1.523 121.321 119.800 -0.003 0.000 2.354 176 Q HA 0.098 4.438 4.340 0.000 0.000 0.203 176 Q C 1.862 177.861 176.000 -0.002 0.000 0.933 176 Q CA 0.609 56.410 55.803 -0.003 0.000 0.901 176 Q CB 0.520 29.255 28.738 -0.005 0.000 1.007 176 Q HN 0.645 nan 8.270 nan 0.000 0.495 177 G N 1.048 109.848 108.800 -0.001 0.000 3.137 177 G HA2 0.068 4.028 3.960 0.000 0.000 0.163 177 G HA3 0.068 4.028 3.960 0.000 0.000 0.163 177 G C -0.458 174.442 174.900 0.000 0.000 1.602 177 G CA -0.546 44.554 45.100 -0.001 0.000 1.067 177 G HN 0.001 nan 8.290 nan 0.000 0.568 178 K N 0.335 120.735 120.400 0.001 0.000 2.485 178 K HA 0.299 4.619 4.320 0.000 0.000 0.277 178 K C 1.122 177.723 176.600 0.002 0.000 0.990 178 K CA 1.092 57.379 56.287 0.001 0.000 0.994 178 K CB 0.062 32.563 32.500 0.001 0.000 0.906 178 K HN 1.088 nan 8.250 nan 0.000 0.488 179 G N 1.706 110.507 108.800 0.002 0.000 2.217 179 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 179 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 179 G C 0.443 175.345 174.900 0.003 0.000 0.990 179 G CA 0.530 45.631 45.100 0.003 0.000 0.627 179 G HN 0.752 nan 8.290 nan 0.000 0.522 180 S N 0.107 115.808 115.700 0.002 0.000 2.572 180 S HA 0.391 4.862 4.470 0.000 0.000 0.228 180 S C 1.342 175.942 174.600 0.001 0.000 0.963 180 S CA 0.878 59.078 58.200 0.002 0.000 0.939 180 S CB 0.589 63.790 63.200 0.001 0.000 0.804 180 S HN 0.341 nan 8.310 nan 0.000 0.480 181 E N 2.596 122.797 120.200 0.001 0.000 2.130 181 E HA -0.080 4.270 4.350 0.000 0.000 0.196 181 E C 1.591 178.192 176.600 0.001 0.000 0.998 181 E CA 1.134 57.535 56.400 0.001 0.000 0.806 181 E CB -0.081 29.619 29.700 0.001 0.000 0.738 181 E HN 0.380 nan 8.360 nan 0.000 0.459 182 K N -0.128 120.273 120.400 0.002 0.000 2.393 182 K HA 0.145 4.465 4.320 0.000 0.000 0.193 182 K C 1.728 178.330 176.600 0.002 0.000 1.026 182 K CA 0.180 56.468 56.287 0.002 0.000 1.064 182 K CB 0.400 32.901 32.500 0.002 0.000 0.833 182 K HN 0.073 nan 8.250 nan 0.000 0.521 183 V N 0.678 120.593 119.914 0.002 0.000 2.391 183 V HA 0.025 4.145 4.120 0.000 0.000 0.237 183 V C 1.202 177.297 176.094 0.002 0.000 1.046 183 V CA 0.405 62.707 62.300 0.003 0.000 1.053 183 V CB -0.117 31.708 31.823 0.003 0.000 0.704 183 V HN 0.179 nan 8.190 nan 0.000 0.475 184 R N 2.158 122.658 120.500 0.000 0.000 2.490 184 R HA 0.148 4.488 4.340 0.000 0.000 0.280 184 R C -1.613 174.686 176.300 -0.001 0.000 1.077 184 R CA -1.024 55.076 56.100 -0.001 0.000 1.065 184 R CB 1.029 31.328 30.300 -0.002 0.000 1.003 184 R HN 0.216 nan 8.270 nan 0.000 0.470 185 P HA 0.039 nan 4.420 nan 0.000 0.251 185 P C -0.982 176.317 177.300 -0.001 0.000 1.223 185 P CA 0.351 63.450 63.100 -0.002 0.000 0.796 185 P CB 0.582 32.281 31.700 -0.003 0.000 1.068 186 S N -1.697 114.004 115.700 0.001 0.000 2.570 186 S HA 0.250 4.720 4.470 0.000 0.000 0.286 186 S C 0.530 175.133 174.600 0.003 0.000 1.143 186 S CA -0.821 57.380 58.200 0.002 0.000 0.921 186 S CB 0.395 63.596 63.200 0.002 0.000 1.108 186 S HN -0.159 nan 8.310 nan 0.000 0.456 187 L N 1.921 123.147 121.223 0.005 0.000 1.976 187 L HA -0.182 4.158 4.340 0.000 0.000 0.223 187 L C 2.998 179.871 176.870 0.005 0.000 1.081 187 L CA 2.264 57.108 54.840 0.005 0.000 0.784 187 L CB -0.495 41.569 42.059 0.007 0.000 0.896 187 L HN 0.929 nan 8.230 nan 0.000 0.438 188 R N -0.430 120.074 120.500 0.006 0.000 2.185 188 R HA -0.197 4.143 4.340 0.000 0.000 0.247 188 R C 2.138 178.439 176.300 0.003 0.000 1.159 188 R CA 1.651 57.754 56.100 0.005 0.000 0.988 188 R CB -0.253 30.051 30.300 0.006 0.000 0.871 188 R HN 0.312 nan 8.270 nan 0.000 0.458 189 V N 0.891 120.806 119.914 0.003 0.000 2.788 189 V HA -0.040 4.080 4.120 0.000 0.000 0.251 189 V C 0.504 176.598 176.094 0.001 0.000 1.068 189 V CA 1.292 63.593 62.300 0.002 0.000 1.090 189 V CB -0.153 31.670 31.823 0.001 0.000 0.710 189 V HN 0.352 nan 8.190 nan 0.000 0.467 190 N N 0.986 119.687 118.700 0.002 0.000 2.466 190 N HA 0.192 4.932 4.740 0.000 0.000 0.251 190 N C 1.312 176.823 175.510 0.001 0.000 1.164 190 N CA 0.826 53.877 53.050 0.001 0.000 0.888 190 N CB 0.169 38.657 38.487 0.002 0.000 1.177 190 N HN 0.611 nan 8.380 nan 0.000 0.498 191 G N 0.993 109.793 108.800 0.001 0.000 2.180 191 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 191 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 191 G C 0.399 175.300 174.900 0.002 0.000 0.989 191 G CA 0.681 45.782 45.100 0.001 0.000 0.692 191 G HN 0.919 nan 8.290 nan 0.000 0.526 192 A N -1.522 121.300 122.820 0.002 0.000 2.237 192 A HA -0.008 4.312 4.320 0.000 0.000 0.281 192 A C 0.600 178.186 177.584 0.003 0.000 1.414 192 A CA 2.077 54.116 52.037 0.003 0.000 0.733 192 A CB -1.424 17.578 19.000 0.003 0.000 1.168 192 A HN 1.329 nan 8.150 nan 0.000 0.347 193 K N -0.246 120.156 120.400 0.003 0.000 3.271 193 K HA 0.584 4.904 4.320 0.000 0.000 0.192 193 K C 0.004 176.606 176.600 0.003 0.000 1.108 193 K CA 0.614 56.903 56.287 0.003 0.000 0.902 193 K CB 0.987 33.489 32.500 0.002 0.000 0.889 193 K HN 1.549 nan 8.250 nan 0.000 0.520 194 A N 0.000 122.823 122.820 0.004 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.040 52.037 0.005 0.000 0.836 194 A CB 0.000 19.003 19.000 0.005 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486