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 1kc8_1_N 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 0.000 177.616 177.584 0.054 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 R N 0.809 121.350 120.500 0.069 0.000 2.640 2 R HA 0.337 4.677 4.340 0.000 0.000 0.270 2 R C 0.866 177.248 176.300 0.137 0.000 1.024 2 R CA 0.800 56.949 56.100 0.080 0.000 1.085 2 R CB 0.386 30.722 30.300 0.060 0.000 0.963 2 R HN 0.917 nan 8.270 nan 0.000 0.426 3 S N 1.396 117.172 115.700 0.126 0.000 2.632 3 S HA 0.260 4.730 4.470 0.000 0.000 0.267 3 S C 1.172 175.880 174.600 0.179 0.000 1.276 3 S CA -0.321 57.952 58.200 0.122 0.000 0.998 3 S CB 1.769 65.079 63.200 0.183 0.000 0.953 3 S HN 0.668 nan 8.310 nan 0.000 0.547 4 A N 0.746 123.550 122.820 -0.026 0.000 1.969 4 A HA 0.068 4.388 4.320 0.000 0.000 0.218 4 A C 1.774 179.411 177.584 0.089 0.000 1.169 4 A CA 0.995 53.014 52.037 -0.031 0.000 0.635 4 A CB -1.303 17.531 19.000 -0.277 0.000 0.810 4 A HN 0.919 nan 8.150 nan 0.000 0.445 5 Y N 1.250 121.639 120.300 0.148 0.000 2.128 5 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 5 Y C 3.104 179.068 175.900 0.106 0.000 1.154 5 Y CA 1.538 59.699 58.100 0.101 0.000 1.149 5 Y CB -0.450 38.041 38.460 0.052 0.000 0.976 5 Y HN 0.492 nan 8.280 nan 0.000 0.505 6 S N -0.412 115.427 115.700 0.231 0.000 2.441 6 S HA -0.292 4.178 4.470 0.000 0.000 0.242 6 S C 1.520 176.090 174.600 -0.049 0.000 1.018 6 S CA 1.549 59.775 58.200 0.043 0.000 0.988 6 S CB -1.025 62.125 63.200 -0.082 0.000 0.778 6 S HN 0.503 nan 8.310 nan 0.000 0.498 7 Y N 1.486 121.825 120.300 0.065 0.000 2.243 7 Y HA 0.226 4.776 4.550 0.000 0.000 0.293 7 Y C 2.382 178.333 175.900 0.086 0.000 1.124 7 Y CA 0.624 58.755 58.100 0.053 0.000 1.159 7 Y CB -0.473 38.002 38.460 0.025 0.000 1.008 7 Y HN 0.222 nan 8.280 nan 0.000 0.527 8 I N -0.119 120.611 120.570 0.267 0.000 2.208 8 I HA -0.368 3.802 4.170 0.000 0.000 0.245 8 I C 2.634 178.916 176.117 0.275 0.000 1.097 8 I CA 1.659 63.116 61.300 0.260 0.000 1.363 8 I CB -0.414 37.717 38.000 0.217 0.000 1.051 8 I HN 0.137 nan 8.210 nan 0.000 0.413 9 R N 0.912 121.516 120.500 0.173 0.000 2.073 9 R HA -0.235 4.105 4.340 0.000 0.000 0.234 9 R C 2.294 178.670 176.300 0.126 0.000 1.134 9 R CA 1.786 57.965 56.100 0.131 0.000 0.952 9 R CB -0.119 30.216 30.300 0.059 0.000 0.850 9 R HN 0.167 nan 8.270 nan 0.000 0.433 10 E N 0.313 120.551 120.200 0.063 0.000 2.085 10 E HA -0.153 4.197 4.350 0.000 0.000 0.194 10 E C 1.680 178.305 176.600 0.042 0.000 0.994 10 E CA 1.773 58.184 56.400 0.017 0.000 0.801 10 E CB -0.259 29.405 29.700 -0.060 0.000 0.743 10 E HN 0.454 nan 8.360 nan 0.000 0.453 11 A N -0.456 122.406 122.820 0.071 0.000 1.877 11 A HA -0.166 4.154 4.320 0.000 0.000 0.216 11 A C 1.982 179.502 177.584 -0.107 0.000 1.186 11 A CA 1.489 53.518 52.037 -0.012 0.000 0.620 11 A CB -1.236 17.766 19.000 0.004 0.000 0.822 11 A HN 0.488 nan 8.150 nan 0.000 0.443 12 W N 0.394 121.699 121.300 0.008 0.000 2.721 12 W HA 0.049 4.709 4.660 -0.000 0.000 0.245 12 W C 1.993 178.518 176.519 0.010 0.000 1.276 12 W CA 1.064 58.415 57.345 0.010 0.000 1.342 12 W CB 0.079 29.541 29.460 0.003 0.000 1.135 12 W HN 0.312 nan 8.180 nan 0.000 0.654 13 K N 0.102 120.575 120.400 0.122 0.000 2.211 13 K HA -0.036 4.284 4.320 0.000 0.000 0.203 13 K C 0.568 177.189 176.600 0.035 0.000 1.050 13 K CA 0.897 57.233 56.287 0.083 0.000 0.945 13 K CB -0.057 32.472 32.500 0.047 0.000 0.732 13 K HN 0.040 nan 8.250 nan 0.000 0.451 14 R N 0.789 121.274 120.500 -0.025 0.000 2.629 14 R HA 0.133 4.473 4.340 0.000 0.000 0.277 14 R C -2.295 173.920 176.300 -0.142 0.000 1.637 14 R CA -1.094 54.972 56.100 -0.056 0.000 1.663 14 R CB 0.984 31.255 30.300 -0.048 0.000 1.228 14 R HN -0.000 nan 8.270 nan 0.000 0.632 15 P HA -0.148 nan 4.420 nan 0.000 0.234 15 P C 0.109 177.265 177.300 -0.240 0.000 1.162 15 P CA 1.022 63.901 63.100 -0.368 0.000 0.759 15 P CB 0.317 31.798 31.700 -0.366 0.000 0.813 16 K N -0.764 119.553 120.400 -0.139 0.000 2.387 16 K HA 0.145 4.465 4.320 0.000 0.000 0.203 16 K C 0.508 177.049 176.600 -0.098 0.000 1.030 16 K CA -0.009 56.221 56.287 -0.095 0.000 1.099 16 K CB 0.679 33.153 32.500 -0.045 0.000 0.863 16 K HN 0.199 nan 8.250 nan 0.000 0.529 17 E N 0.119 120.248 120.200 -0.118 0.000 2.281 17 E HA 0.357 4.707 4.350 0.000 0.000 0.262 17 E C 0.596 177.124 176.600 -0.120 0.000 0.933 17 E CA -0.433 55.906 56.400 -0.101 0.000 0.809 17 E CB 1.354 31.006 29.700 -0.080 0.000 1.242 17 E HN 0.161 nan 8.360 nan 0.000 0.418 18 G N 1.315 110.055 108.800 -0.100 0.000 2.574 18 G HA2 -0.397 3.563 3.960 0.000 0.000 0.295 18 G HA3 -0.397 3.563 3.960 0.000 0.000 0.295 18 G C 0.835 175.660 174.900 -0.124 0.000 1.300 18 G CA 0.866 45.907 45.100 -0.099 0.000 0.944 18 G HN 0.582 nan 8.290 nan 0.000 0.551 19 Q N -0.845 118.888 119.800 -0.112 0.000 2.061 19 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 19 Q C 2.791 178.692 176.000 -0.166 0.000 0.984 19 Q CA 1.598 57.327 55.803 -0.124 0.000 0.846 19 Q CB -0.062 28.625 28.738 -0.085 0.000 0.902 19 Q HN 0.594 nan 8.270 nan 0.000 0.421 20 I N 0.548 121.003 120.570 -0.192 0.000 2.335 20 I HA -0.300 3.870 4.170 0.000 0.000 0.251 20 I C 2.115 178.065 176.117 -0.278 0.000 1.129 20 I CA 0.972 62.107 61.300 -0.275 0.000 1.402 20 I CB -0.139 37.587 38.000 -0.457 0.000 1.069 20 I HN 0.165 nan 8.210 nan 0.000 0.424 21 A N 0.237 122.918 122.820 -0.231 0.000 1.883 21 A HA -0.310 4.010 4.320 0.000 0.000 0.217 21 A C 2.265 179.751 177.584 -0.163 0.000 1.186 21 A CA 2.111 54.039 52.037 -0.182 0.000 0.624 21 A CB -0.718 18.191 19.000 -0.152 0.000 0.822 21 A HN 0.611 nan 8.150 nan 0.000 0.444 22 E N -0.352 119.720 120.200 -0.213 0.000 2.152 22 E HA -0.092 4.258 4.350 0.000 0.000 0.192 22 E C 1.933 178.277 176.600 -0.425 0.000 0.983 22 E CA 0.664 56.887 56.400 -0.295 0.000 0.818 22 E CB -0.182 29.314 29.700 -0.341 0.000 0.758 22 E HN 0.626 nan 8.360 nan 0.000 0.467 23 L N 0.143 121.168 121.223 -0.331 0.000 2.017 23 L HA -0.230 4.110 4.340 0.000 0.000 0.208 23 L C 2.648 179.385 176.870 -0.223 0.000 1.073 23 L CA 0.885 55.564 54.840 -0.268 0.000 0.745 23 L CB -0.435 41.534 42.059 -0.150 0.000 0.894 23 L HN 0.324 nan 8.230 nan 0.000 0.432 24 M N -1.188 118.280 119.600 -0.220 0.000 2.073 24 M HA -0.291 4.189 4.480 0.000 0.000 0.258 24 M C 2.150 178.326 176.300 -0.206 0.000 1.070 24 M CA 1.886 57.028 55.300 -0.265 0.000 1.103 24 M CB -1.537 30.951 32.600 -0.186 0.000 1.321 24 M HN 0.417 nan 8.290 nan 0.000 0.405 25 W N 0.870 122.030 121.300 -0.233 0.000 2.325 25 W HA -0.234 4.426 4.660 0.000 0.000 0.299 25 W C 2.325 178.806 176.519 -0.064 0.000 1.215 25 W CA 2.193 59.459 57.345 -0.131 0.000 1.244 25 W CB -0.553 28.848 29.460 -0.099 0.000 1.140 25 W HN 0.415 nan 8.180 nan 0.000 0.523 26 H N -1.100 117.951 119.070 -0.032 0.000 2.268 26 H HA -0.058 4.498 4.556 0.000 0.000 0.304 26 H C 2.441 177.534 175.328 -0.391 0.000 1.064 26 H CA 1.340 57.285 56.048 -0.171 0.000 1.316 26 H CB -0.260 29.475 29.762 -0.045 0.000 1.386 26 H HN -0.024 nan 8.280 nan 0.000 0.496 27 R N 0.616 120.912 120.500 -0.340 0.000 2.115 27 R HA -0.201 4.139 4.340 0.000 0.000 0.239 27 R C 2.519 178.175 176.300 -1.074 0.000 1.133 27 R CA 2.008 57.639 56.100 -0.780 0.000 0.935 27 R CB -0.347 29.252 30.300 -1.169 0.000 0.853 27 R HN 0.331 nan 8.270 nan 0.000 0.433 28 M N 0.576 119.541 119.600 -1.058 0.000 2.192 28 M HA -0.301 4.179 4.480 0.000 0.000 0.259 28 M C 2.234 178.304 176.300 -0.384 0.000 1.071 28 M CA 1.752 56.587 55.300 -0.775 0.000 1.082 28 M CB -0.393 31.933 32.600 -0.458 0.000 1.373 28 M HN 0.275 nan 8.290 nan 0.000 0.408 29 Q N -0.126 119.440 119.800 -0.389 0.000 2.170 29 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 29 Q C 1.730 177.640 176.000 -0.150 0.000 0.976 29 Q CA 1.330 56.975 55.803 -0.263 0.000 0.858 29 Q CB -0.051 28.478 28.738 -0.348 0.000 0.907 29 Q HN 0.623 nan 8.270 nan 0.000 0.433 30 E N -0.684 119.412 120.200 -0.173 0.000 2.122 30 E HA -0.114 4.236 4.350 0.000 0.000 0.190 30 E C 1.589 178.262 176.600 0.121 0.000 0.977 30 E CA 0.317 56.698 56.400 -0.030 0.000 0.820 30 E CB 0.074 29.760 29.700 -0.024 0.000 0.770 30 E HN 0.377 nan 8.360 nan 0.000 0.462 31 W N 1.536 122.720 121.300 -0.195 0.000 2.338 31 W HA -0.092 4.568 4.660 0.000 0.000 0.304 31 W C 2.018 178.532 176.519 -0.008 0.000 1.212 31 W CA 0.691 57.907 57.345 -0.215 0.000 1.264 31 W CB -0.768 28.277 29.460 -0.692 0.000 1.142 31 W HN 0.035 nan 8.180 nan 0.000 0.512 32 R N -0.043 120.602 120.500 0.240 0.000 2.200 32 R HA -0.125 4.215 4.340 0.000 0.000 0.234 32 R C 1.315 177.729 176.300 0.190 0.000 1.127 32 R CA 1.189 57.424 56.100 0.225 0.000 0.989 32 R CB -0.369 30.040 30.300 0.183 0.000 0.869 32 R HN 0.135 nan 8.270 nan 0.000 0.459 33 N N 0.371 119.155 118.700 0.140 0.000 2.236 33 N HA 0.025 4.765 4.740 0.000 0.000 0.196 33 N C -0.231 175.344 175.510 0.108 0.000 1.114 33 N CA 0.339 53.453 53.050 0.105 0.000 0.859 33 N CB 0.543 39.068 38.487 0.063 0.000 0.982 33 N HN 0.344 nan 8.380 nan 0.000 0.493 34 E N 1.136 121.418 120.200 0.138 0.000 2.292 34 E HA 0.284 4.634 4.350 0.000 0.000 0.258 34 E C -1.867 174.804 176.600 0.119 0.000 1.115 34 E CA -1.555 54.913 56.400 0.113 0.000 0.929 34 E CB 0.552 30.313 29.700 0.102 0.000 1.161 34 E HN 0.084 nan 8.360 nan 0.000 0.453 35 P HA 0.079 nan 4.420 nan 0.000 0.307 35 P C -0.104 177.251 177.300 0.093 0.000 1.306 35 P CA -0.096 63.051 63.100 0.078 0.000 0.742 35 P CB 0.458 32.186 31.700 0.047 0.000 1.349 36 A N -0.482 122.379 122.820 0.068 0.000 1.897 36 A HA 0.092 4.412 4.320 0.000 0.000 0.215 36 A C 0.979 178.599 177.584 0.060 0.000 1.181 36 A CA 1.327 53.404 52.037 0.065 0.000 0.620 36 A CB -0.705 18.318 19.000 0.038 0.000 0.821 36 A HN 0.318 nan 8.150 nan 0.000 0.443 37 V N 0.496 120.438 119.914 0.047 0.000 2.419 37 V HA 0.420 4.540 4.120 0.000 0.000 0.287 37 V C -1.088 175.046 176.094 0.067 0.000 1.017 37 V CA -0.472 61.866 62.300 0.063 0.000 0.844 37 V CB 1.440 33.300 31.823 0.062 0.000 1.011 37 V HN 0.049 nan 8.190 nan 0.000 0.429 38 V N 5.744 125.691 119.914 0.056 0.000 2.444 38 V HA 0.480 4.600 4.120 0.000 0.000 0.294 38 V C 0.347 176.479 176.094 0.063 0.000 1.022 38 V CA -0.708 61.622 62.300 0.049 0.000 0.850 38 V CB 1.919 33.743 31.823 0.001 0.000 0.992 38 V HN 0.894 nan 8.190 nan 0.000 0.426 39 R N 6.136 126.715 120.500 0.131 0.000 2.491 39 R HA 0.496 4.836 4.340 0.000 0.000 0.283 39 R C -0.498 175.822 176.300 0.033 0.000 1.072 39 R CA -0.172 55.988 56.100 0.101 0.000 1.048 39 R CB 0.566 30.969 30.300 0.172 0.000 0.983 39 R HN 0.785 nan 8.270 nan 0.000 0.450 40 I N 0.576 121.142 120.570 -0.006 0.000 2.509 40 I HA 0.310 4.480 4.170 0.000 0.000 0.293 40 I C 0.444 176.566 176.117 0.007 0.000 1.020 40 I CA -0.900 60.397 61.300 -0.004 0.000 1.088 40 I CB 2.329 40.310 38.000 -0.031 0.000 1.267 40 I HN 0.698 nan 8.210 nan 0.000 0.430 41 E N 2.954 123.169 120.200 0.025 0.000 2.085 41 E HA -0.065 4.285 4.350 0.000 0.000 0.194 41 E C 0.127 176.756 176.600 0.049 0.000 0.994 41 E CA 1.272 57.694 56.400 0.037 0.000 0.801 41 E CB 0.332 30.055 29.700 0.040 0.000 0.743 41 E HN 0.480 nan 8.360 nan 0.000 0.453 42 R N 0.082 120.602 120.500 0.033 0.000 2.750 42 R HA 0.377 4.717 4.340 0.000 0.000 0.281 42 R C -2.656 173.618 176.300 -0.043 0.000 0.972 42 R CA -2.412 53.697 56.100 0.014 0.000 0.912 42 R CB 1.119 31.439 30.300 0.035 0.000 1.187 42 R HN -0.085 nan 8.270 nan 0.000 0.464 43 P HA 0.137 nan 4.420 nan 0.000 0.271 43 P C 0.363 177.629 177.300 -0.056 0.000 1.216 43 P CA 0.040 63.052 63.100 -0.147 0.000 0.776 43 P CB 0.666 32.128 31.700 -0.396 0.000 0.881 44 T N 1.811 116.378 114.554 0.021 0.000 2.951 44 T HA -0.033 4.317 4.350 0.000 0.000 0.268 44 T C 0.679 175.345 174.700 -0.057 0.000 1.073 44 T CA 1.141 63.277 62.100 0.060 0.000 1.134 44 T CB -0.152 68.820 68.868 0.172 0.000 0.884 44 T HN 0.340 nan 8.240 nan 0.000 0.479 45 R N 1.239 121.581 120.500 -0.263 0.000 2.664 45 R HA 0.391 4.731 4.340 0.000 0.000 0.281 45 R C 0.871 176.914 176.300 -0.430 0.000 1.383 45 R CA -0.219 55.580 56.100 -0.500 0.000 1.563 45 R CB 0.316 30.008 30.300 -1.014 0.000 1.131 45 R HN 0.202 nan 8.270 nan 0.000 0.599 46 L N 1.972 123.070 121.223 -0.209 0.000 2.021 46 L HA -0.305 4.035 4.340 0.000 0.000 0.215 46 L C 1.998 178.746 176.870 -0.203 0.000 1.074 46 L CA 2.113 56.852 54.840 -0.169 0.000 0.760 46 L CB -0.129 41.955 42.059 0.042 0.000 0.889 46 L HN 0.655 nan 8.230 nan 0.000 0.433 47 D N -0.908 119.413 120.400 -0.133 0.000 2.104 47 D HA -0.284 4.356 4.640 0.000 0.000 0.194 47 D C 2.093 178.236 176.300 -0.263 0.000 0.994 47 D CA 1.018 54.909 54.000 -0.181 0.000 0.830 47 D CB -0.520 40.261 40.800 -0.031 0.000 0.959 47 D HN 0.189 nan 8.370 nan 0.000 0.452 48 R N 1.167 121.448 120.500 -0.364 0.000 2.094 48 R HA -0.073 4.267 4.340 0.000 0.000 0.239 48 R C 2.524 178.601 176.300 -0.372 0.000 1.137 48 R CA 1.709 57.529 56.100 -0.466 0.000 0.943 48 R CB -1.218 28.531 30.300 -0.918 0.000 0.850 48 R HN 0.369 nan 8.270 nan 0.000 0.433 49 A N 1.212 123.783 122.820 -0.415 0.000 1.841 49 A HA -0.212 4.108 4.320 0.000 0.000 0.216 49 A C 2.289 179.873 177.584 -0.001 0.000 1.199 49 A CA 1.876 53.826 52.037 -0.145 0.000 0.621 49 A CB -0.584 18.205 19.000 -0.352 0.000 0.835 49 A HN 0.357 nan 8.150 nan 0.000 0.445 50 R N -0.703 119.775 120.500 -0.037 0.000 2.103 50 R HA -0.135 4.205 4.340 0.000 0.000 0.242 50 R C 2.584 178.853 176.300 -0.052 0.000 1.142 50 R CA 1.529 57.629 56.100 -0.000 0.000 0.960 50 R CB -0.570 29.631 30.300 -0.165 0.000 0.858 50 R HN 0.544 nan 8.270 nan 0.000 0.439 51 S N 0.650 116.287 115.700 -0.105 0.000 2.419 51 S HA -0.019 4.451 4.470 0.000 0.000 0.233 51 S C 1.796 176.382 174.600 -0.023 0.000 1.016 51 S CA 0.823 58.978 58.200 -0.075 0.000 0.974 51 S CB 0.018 63.161 63.200 -0.096 0.000 0.786 51 S HN 0.241 nan 8.310 nan 0.000 0.492 52 L N -0.439 120.786 121.223 0.003 0.000 2.418 52 L HA 0.244 4.584 4.340 0.000 0.000 0.218 52 L C 1.883 178.800 176.870 0.078 0.000 1.125 52 L CA 0.860 55.731 54.840 0.051 0.000 0.835 52 L CB -0.156 41.960 42.059 0.094 0.000 0.953 52 L HN 0.601 nan 8.230 nan 0.000 0.454 53 G N -1.788 107.060 108.800 0.080 0.000 2.613 53 G HA2 -0.252 3.708 3.960 0.000 0.000 0.199 53 G HA3 -0.252 3.708 3.960 0.000 0.000 0.199 53 G C 0.046 174.993 174.900 0.078 0.000 0.991 53 G CA -0.499 44.651 45.100 0.082 0.000 0.756 53 G HN 0.129 nan 8.290 nan 0.000 0.515 54 Y N 2.298 122.583 120.300 -0.025 0.000 2.683 54 Y HA 0.482 5.032 4.550 0.000 0.000 0.340 54 Y C 0.359 176.231 175.900 -0.047 0.000 1.245 54 Y CA 0.785 58.863 58.100 -0.037 0.000 1.485 54 Y CB 0.504 38.947 38.460 -0.028 0.000 1.328 54 Y HN 0.111 nan 8.280 nan 0.000 0.603 55 K N 3.787 123.647 120.400 -0.899 0.000 2.523 55 K HA 0.610 4.930 4.320 0.000 0.000 0.257 55 K C -1.502 174.521 176.600 -0.961 0.000 0.932 55 K CA -0.892 54.994 56.287 -0.668 0.000 0.812 55 K CB 1.904 34.203 32.500 -0.334 0.000 1.326 55 K HN 0.684 nan 8.250 nan 0.000 0.433 56 A N 3.414 125.922 122.820 -0.521 0.000 2.671 56 A HA 0.253 4.573 4.320 0.000 0.000 0.306 56 A C -0.306 177.146 177.584 -0.220 0.000 1.473 56 A CA 0.399 52.258 52.037 -0.296 0.000 1.155 56 A CB -0.302 18.667 19.000 -0.053 0.000 1.123 56 A HN 0.670 nan 8.150 nan 0.000 0.545 57 K N 1.342 121.588 120.400 -0.257 0.000 2.548 57 K HA 0.343 4.663 4.320 0.000 0.000 0.282 57 K C -0.835 175.639 176.600 -0.210 0.000 1.006 57 K CA -0.687 55.483 56.287 -0.195 0.000 0.892 57 K CB 1.185 33.566 32.500 -0.197 0.000 1.499 57 K HN 0.674 nan 8.250 nan 0.000 0.433 58 Q N 0.158 119.825 119.800 -0.221 0.000 2.332 58 Q HA 0.279 4.619 4.340 0.000 0.000 0.263 58 Q C 0.491 176.215 176.000 -0.460 0.000 0.979 58 Q CA 1.024 56.613 55.803 -0.356 0.000 0.885 58 Q CB 1.018 29.498 28.738 -0.429 0.000 1.218 58 Q HN 0.934 nan 8.270 nan 0.000 0.405 59 G N 2.279 110.807 108.800 -0.453 0.000 2.175 59 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 59 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 59 G C 0.050 174.822 174.900 -0.213 0.000 0.982 59 G CA -0.435 44.472 45.100 -0.322 0.000 0.641 59 G HN 0.548 nan 8.290 nan 0.000 0.527 60 I N 1.015 121.458 120.570 -0.211 0.000 2.354 60 I HA 0.599 4.769 4.170 0.000 0.000 0.292 60 I C -0.246 175.797 176.117 -0.125 0.000 0.989 60 I CA -0.983 60.211 61.300 -0.177 0.000 1.188 60 I CB 1.346 39.200 38.000 -0.243 0.000 1.342 60 I HN -0.060 nan 8.210 nan 0.000 0.457 61 I N 6.780 127.273 120.570 -0.129 0.000 2.689 61 I HA 0.501 4.671 4.170 0.000 0.000 0.299 61 I C -0.373 175.660 176.117 -0.141 0.000 1.059 61 I CA -0.688 60.518 61.300 -0.156 0.000 1.055 61 I CB 2.213 40.023 38.000 -0.317 0.000 1.243 61 I HN 0.110 nan 8.210 nan 0.000 0.425 62 V N 5.295 125.140 119.914 -0.116 0.000 2.823 62 V HA 0.801 4.921 4.120 0.000 0.000 0.312 62 V C -0.823 175.176 176.094 -0.158 0.000 1.072 62 V CA -0.724 61.506 62.300 -0.117 0.000 0.937 62 V CB 2.360 34.149 31.823 -0.056 0.000 1.013 62 V HN 0.449 nan 8.190 nan 0.000 0.430 63 V N 3.293 123.105 119.914 -0.171 0.000 2.891 63 V HA 0.522 4.642 4.120 0.000 0.000 0.304 63 V C -0.463 175.549 176.094 -0.136 0.000 1.171 63 V CA -0.844 61.388 62.300 -0.113 0.000 0.943 63 V CB 2.187 33.984 31.823 -0.043 0.000 1.037 63 V HN 0.909 nan 8.190 nan 0.000 0.427 64 R N 2.435 122.848 120.500 -0.144 0.000 2.368 64 R HA 0.801 5.141 4.340 0.000 0.000 0.302 64 R C -1.582 174.675 176.300 -0.071 0.000 1.002 64 R CA -0.278 55.703 56.100 -0.199 0.000 0.929 64 R CB 1.678 31.732 30.300 -0.410 0.000 1.073 64 R HN 0.559 nan 8.270 nan 0.000 0.464 65 V N 3.244 123.158 119.914 0.000 0.000 2.540 65 V HA 0.593 4.713 4.120 0.000 0.000 0.302 65 V C -0.374 175.795 176.094 0.125 0.000 1.035 65 V CA -0.910 61.427 62.300 0.062 0.000 0.873 65 V CB 1.620 33.462 31.823 0.031 0.000 0.992 65 V HN 0.943 nan 8.190 nan 0.000 0.428 66 A N 6.222 129.101 122.820 0.098 0.000 2.304 66 A HA 0.896 5.216 4.320 0.000 0.000 0.323 66 A C -0.756 176.805 177.584 -0.038 0.000 1.195 66 A CA -0.449 51.566 52.037 -0.037 0.000 0.826 66 A CB 0.530 19.561 19.000 0.053 0.000 1.184 66 A HN 0.614 nan 8.150 nan 0.000 0.496 67 I N 2.472 122.982 120.570 -0.100 0.000 2.689 67 I HA 0.443 4.613 4.170 0.000 0.000 0.299 67 I C 0.244 176.278 176.117 -0.138 0.000 1.059 67 I CA -0.837 60.417 61.300 -0.077 0.000 1.055 67 I CB 1.833 39.812 38.000 -0.036 0.000 1.243 67 I HN 0.921 nan 8.210 nan 0.000 0.425 68 R N 4.148 124.568 120.500 -0.133 0.000 2.594 68 R HA 0.318 4.658 4.340 0.000 0.000 0.272 68 R C -0.630 175.602 176.300 -0.112 0.000 1.074 68 R CA -0.198 55.800 56.100 -0.170 0.000 1.105 68 R CB 0.700 30.921 30.300 -0.131 0.000 1.008 68 R HN 0.554 nan 8.270 nan 0.000 0.472 69 K N 0.721 121.054 120.400 -0.112 0.000 2.117 69 K HA 0.465 4.785 4.320 0.000 0.000 0.240 69 K C 0.232 176.809 176.600 -0.038 0.000 1.031 69 K CA 0.360 56.613 56.287 -0.056 0.000 0.909 69 K CB 0.429 32.904 32.500 -0.042 0.000 1.097 69 K HN 0.926 nan 8.250 nan 0.000 0.492 70 G N 0.298 109.090 108.800 -0.015 0.000 2.725 70 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 70 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 70 G C -0.050 174.847 174.900 -0.005 0.000 1.357 70 G CA -0.286 44.810 45.100 -0.007 0.000 0.866 70 G HN 0.772 nan 8.290 nan 0.000 0.548 71 S N -0.916 114.783 115.700 -0.001 0.000 2.641 71 S HA 0.518 4.988 4.470 0.000 0.000 0.251 71 S C 1.171 175.770 174.600 -0.002 0.000 1.332 71 S CA 1.020 59.221 58.200 0.002 0.000 0.968 71 S CB 0.933 64.136 63.200 0.005 0.000 0.987 71 S HN 2.435 nan 8.310 nan 0.000 0.587 72 S N -0.063 115.639 115.700 0.002 0.000 2.546 72 S HA 0.170 4.640 4.470 0.000 0.000 0.290 72 S C -0.087 174.512 174.600 -0.001 0.000 1.290 72 S CA -0.439 57.762 58.200 0.002 0.000 1.069 72 S CB -0.333 62.871 63.200 0.008 0.000 0.846 72 S HN 0.596 nan 8.310 nan 0.000 0.495 73 R N 3.375 123.872 120.500 -0.006 0.000 2.593 73 R HA 0.280 4.620 4.340 0.000 0.000 0.282 73 R C 0.135 176.433 176.300 -0.004 0.000 1.300 73 R CA 0.051 56.146 56.100 -0.009 0.000 1.221 73 R CB -0.126 30.166 30.300 -0.015 0.000 1.157 73 R HN 0.537 nan 8.270 nan 0.000 0.555 74 R N 1.524 122.024 120.500 0.001 0.000 2.310 74 R HA 0.285 4.625 4.340 0.000 0.000 0.324 74 R C -0.760 175.542 176.300 0.003 0.000 0.955 74 R CA -0.377 55.727 56.100 0.007 0.000 0.830 74 R CB 1.079 31.390 30.300 0.018 0.000 1.154 74 R HN 0.366 nan 8.270 nan 0.000 0.458 75 T N 4.531 119.085 114.554 -0.001 0.000 2.867 75 T HA 0.012 4.362 4.350 0.000 0.000 0.297 75 T C 0.468 175.159 174.700 -0.015 0.000 0.989 75 T CA 0.167 62.258 62.100 -0.016 0.000 1.159 75 T CB 0.306 69.166 68.868 -0.014 0.000 0.928 75 T HN 0.464 nan 8.240 nan 0.000 0.538 76 R N 2.761 123.224 120.500 -0.061 0.000 2.590 76 R HA 0.205 4.545 4.340 0.000 0.000 0.274 76 R C 0.219 176.418 176.300 -0.168 0.000 1.061 76 R CA -0.687 55.346 56.100 -0.112 0.000 1.081 76 R CB 0.154 30.309 30.300 -0.241 0.000 0.984 76 R HN 0.637 nan 8.270 nan 0.000 0.448 77 F N 2.835 122.784 119.950 -0.002 0.000 2.623 77 F HA -0.025 4.502 4.527 0.000 0.000 0.381 77 F C 0.047 175.846 175.800 -0.002 0.000 1.081 77 F CA -0.274 57.725 58.000 -0.002 0.000 1.293 77 F CB 0.276 39.275 39.000 -0.001 0.000 1.006 77 F HN 0.498 nan 8.300 nan 0.000 0.578 78 N N 2.424 121.158 118.700 0.057 0.000 2.235 78 N HA 0.162 4.902 4.740 0.000 0.000 0.209 78 N C -0.661 174.902 175.510 0.089 0.000 1.122 78 N CA -0.046 53.006 53.050 0.004 0.000 0.845 78 N CB 0.240 38.724 38.487 -0.005 0.000 1.004 78 N HN 0.533 nan 8.380 nan 0.000 0.499 79 K N -1.480 119.050 120.400 0.218 0.000 2.428 79 K HA 0.404 4.724 4.320 0.000 0.000 0.279 79 K C -0.210 176.524 176.600 0.224 0.000 1.041 79 K CA -0.999 55.394 56.287 0.177 0.000 0.887 79 K CB 0.341 32.901 32.500 0.100 0.000 1.535 79 K HN -0.075 nan 8.250 nan 0.000 0.417 80 G N 1.111 109.969 108.800 0.096 0.000 2.265 80 G HA2 0.184 4.144 3.960 0.000 0.000 0.240 80 G HA3 0.184 4.144 3.960 0.000 0.000 0.240 80 G C -0.400 174.448 174.900 -0.086 0.000 1.270 80 G CA 0.426 45.534 45.100 0.013 0.000 0.901 80 G HN 0.212 nan 8.290 nan 0.000 0.507 81 R N 0.409 120.756 120.500 -0.255 0.000 2.522 81 R HA 0.269 4.609 4.340 0.000 0.000 0.283 81 R C 0.239 176.337 176.300 -0.337 0.000 1.074 81 R CA -0.869 55.000 56.100 -0.386 0.000 0.925 81 R CB 1.194 30.992 30.300 -0.837 0.000 1.205 81 R HN 0.827 nan 8.270 nan 0.000 0.436 82 R N 1.551 121.925 120.500 -0.211 0.000 2.643 82 R HA 0.164 4.504 4.340 0.000 0.000 0.270 82 R C 0.758 176.951 176.300 -0.178 0.000 1.061 82 R CA 0.335 56.343 56.100 -0.153 0.000 1.107 82 R CB 0.511 30.755 30.300 -0.095 0.000 0.999 82 R HN 0.804 nan 8.270 nan 0.000 0.460 83 S N 1.642 117.265 115.700 -0.128 0.000 2.390 83 S HA -0.314 4.156 4.470 0.000 0.000 0.234 83 S C 1.742 176.292 174.600 -0.083 0.000 1.063 83 S CA 1.456 59.598 58.200 -0.097 0.000 1.108 83 S CB -0.385 62.785 63.200 -0.049 0.000 0.975 83 S HN 0.704 nan 8.310 nan 0.000 0.442 84 K N 1.374 121.734 120.400 -0.068 0.000 2.107 84 K HA -0.092 4.228 4.320 0.000 0.000 0.211 84 K C 1.873 178.441 176.600 -0.053 0.000 1.049 84 K CA 1.495 57.753 56.287 -0.048 0.000 0.927 84 K CB -0.353 32.122 32.500 -0.043 0.000 0.714 84 K HN 0.432 nan 8.250 nan 0.000 0.452 85 R N -0.646 119.799 120.500 -0.093 0.000 2.334 85 R HA 0.193 4.533 4.340 0.000 0.000 0.216 85 R C 1.787 178.015 176.300 -0.120 0.000 0.905 85 R CA 0.030 56.075 56.100 -0.092 0.000 1.064 85 R CB -0.091 30.144 30.300 -0.109 0.000 1.046 85 R HN 0.266 nan 8.270 nan 0.000 0.508 86 M N 0.807 120.310 119.600 -0.161 0.000 2.659 86 M HA 0.092 4.572 4.480 0.000 0.000 0.243 86 M C 0.196 176.615 176.300 0.198 0.000 1.111 86 M CA 0.409 55.647 55.300 -0.104 0.000 1.070 86 M CB -0.226 32.280 32.600 -0.156 0.000 1.525 86 M HN 0.025 nan 8.290 nan 0.000 0.517 87 M N -1.046 118.611 119.600 0.094 0.000 2.252 87 M HA 0.028 4.508 4.480 0.000 0.000 0.329 87 M C 0.603 176.966 176.300 0.104 0.000 1.101 87 M CA 0.203 55.556 55.300 0.088 0.000 1.117 87 M CB 0.224 32.851 32.600 0.045 0.000 1.563 87 M HN -0.128 nan 8.290 nan 0.000 0.445 88 V N -0.214 119.744 119.914 0.073 0.000 3.273 88 V HA -0.017 4.103 4.120 0.000 0.000 0.208 88 V C 1.539 177.651 176.094 0.029 0.000 1.464 88 V CA 0.131 62.462 62.300 0.052 0.000 1.270 88 V CB -0.051 31.796 31.823 0.040 0.000 1.161 88 V HN 0.872 nan 8.190 nan 0.000 0.512 89 N N 1.297 120.013 118.700 0.027 0.000 2.135 89 N HA -0.048 4.692 4.740 0.000 0.000 0.186 89 N C 1.695 177.215 175.510 0.017 0.000 1.027 89 N CA 1.232 54.292 53.050 0.017 0.000 0.849 89 N CB -0.041 38.456 38.487 0.016 0.000 1.002 89 N HN 0.408 nan 8.380 nan 0.000 0.425 90 R N 0.219 120.731 120.500 0.020 0.000 2.310 90 R HA 0.288 4.628 4.340 0.000 0.000 0.202 90 R C 0.426 176.736 176.300 0.017 0.000 0.933 90 R CA -0.116 55.994 56.100 0.017 0.000 1.054 90 R CB 0.246 30.556 30.300 0.017 0.000 0.985 90 R HN 0.161 nan 8.270 nan 0.000 0.489 91 I N 1.328 121.909 120.570 0.019 0.000 2.696 91 I HA 0.022 4.192 4.170 0.000 0.000 0.284 91 I C 0.594 176.720 176.117 0.014 0.000 1.129 91 I CA 0.332 61.643 61.300 0.018 0.000 1.410 91 I CB 1.145 39.158 38.000 0.023 0.000 1.399 91 I HN 0.094 nan 8.210 nan 0.000 0.579 92 T N 3.014 117.575 114.554 0.012 0.000 2.903 92 T HA 0.535 4.885 4.350 0.000 0.000 0.299 92 T C -0.285 174.421 174.700 0.010 0.000 1.093 92 T CA -1.266 60.840 62.100 0.010 0.000 1.002 92 T CB 1.579 70.453 68.868 0.011 0.000 1.127 92 T HN 0.393 nan 8.240 nan 0.000 0.488 93 R N 1.096 121.600 120.500 0.008 0.000 2.707 93 R HA 0.321 4.661 4.340 0.000 0.000 0.270 93 R C 0.558 176.862 176.300 0.007 0.000 1.083 93 R CA -0.584 55.521 56.100 0.007 0.000 1.182 93 R CB 0.610 30.912 30.300 0.005 0.000 1.084 93 R HN 0.752 nan 8.270 nan 0.000 0.528 94 K N 0.688 121.092 120.400 0.008 0.000 2.404 94 K HA 0.058 4.378 4.320 0.000 0.000 0.194 94 K C 0.420 177.023 176.600 0.005 0.000 1.023 94 K CA 0.307 56.599 56.287 0.007 0.000 1.094 94 K CB 0.363 32.868 32.500 0.008 0.000 0.841 94 K HN 0.275 nan 8.250 nan 0.000 0.523 95 K N 2.536 122.938 120.400 0.003 0.000 2.274 95 K HA 0.097 4.417 4.320 0.000 0.000 0.262 95 K C -0.648 175.946 176.600 -0.009 0.000 0.961 95 K CA -0.744 55.541 56.287 -0.004 0.000 0.833 95 K CB 0.811 33.309 32.500 -0.003 0.000 1.102 95 K HN 0.015 nan 8.250 nan 0.000 0.436 96 N N 4.213 122.905 118.700 -0.014 0.000 2.467 96 N HA 0.003 4.743 4.740 0.000 0.000 0.262 96 N C 1.096 176.581 175.510 -0.042 0.000 1.234 96 N CA -0.046 52.995 53.050 -0.014 0.000 0.952 96 N CB 0.531 39.017 38.487 -0.002 0.000 1.158 96 N HN 0.595 nan 8.380 nan 0.000 0.463 97 I N -0.204 120.348 120.570 -0.030 0.000 2.335 97 I HA -0.316 3.854 4.170 0.000 0.000 0.251 97 I C 2.583 178.573 176.117 -0.212 0.000 1.129 97 I CA 1.356 62.621 61.300 -0.058 0.000 1.402 97 I CB -0.285 37.728 38.000 0.022 0.000 1.069 97 I HN 0.684 nan 8.210 nan 0.000 0.424 98 Q N 1.087 120.701 119.800 -0.310 0.000 2.167 98 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 98 Q C 2.269 178.049 176.000 -0.367 0.000 0.970 98 Q CA 1.403 56.793 55.803 -0.689 0.000 0.855 98 Q CB 0.028 28.521 28.738 -0.407 0.000 0.911 98 Q HN 0.335 nan 8.270 nan 0.000 0.438 99 R N -0.031 120.351 120.500 -0.197 0.000 2.090 99 R HA 0.032 4.372 4.340 0.000 0.000 0.228 99 R C 2.076 178.302 176.300 -0.124 0.000 1.110 99 R CA 1.096 57.115 56.100 -0.136 0.000 0.973 99 R CB -0.058 30.193 30.300 -0.081 0.000 0.869 99 R HN 0.343 nan 8.270 nan 0.000 0.440 100 I N 0.210 120.715 120.570 -0.109 0.000 2.252 100 I HA -0.232 3.938 4.170 0.000 0.000 0.245 100 I C 2.397 178.463 176.117 -0.086 0.000 1.102 100 I CA 1.188 62.446 61.300 -0.071 0.000 1.385 100 I CB -0.429 37.540 38.000 -0.052 0.000 1.064 100 I HN 0.259 nan 8.210 nan 0.000 0.414 101 A N 0.813 123.549 122.820 -0.140 0.000 1.865 101 A HA -0.257 4.063 4.320 0.000 0.000 0.217 101 A C 2.221 179.739 177.584 -0.109 0.000 1.191 101 A CA 1.914 53.877 52.037 -0.124 0.000 0.623 101 A CB -0.720 18.156 19.000 -0.206 0.000 0.826 101 A HN 0.456 nan 8.150 nan 0.000 0.444 102 E N -0.451 119.657 120.200 -0.154 0.000 2.097 102 E HA -0.246 4.104 4.350 0.000 0.000 0.196 102 E C 2.041 178.551 176.600 -0.150 0.000 1.000 102 E CA 1.494 57.807 56.400 -0.145 0.000 0.804 102 E CB -0.246 29.356 29.700 -0.163 0.000 0.740 102 E HN 0.750 nan 8.360 nan 0.000 0.454 103 E N 0.473 120.581 120.200 -0.153 0.000 2.072 103 E HA -0.150 4.200 4.350 0.000 0.000 0.191 103 E C 2.211 178.822 176.600 0.018 0.000 0.985 103 E CA 0.657 56.966 56.400 -0.152 0.000 0.801 103 E CB 0.007 29.681 29.700 -0.042 0.000 0.750 103 E HN 0.156 nan 8.360 nan 0.000 0.452 104 R N 0.311 120.827 120.500 0.026 0.000 2.081 104 R HA -0.104 4.236 4.340 0.000 0.000 0.235 104 R C 2.365 178.712 176.300 0.078 0.000 1.131 104 R CA 1.071 57.205 56.100 0.057 0.000 0.960 104 R CB -0.275 30.042 30.300 0.029 0.000 0.856 104 R HN 0.095 nan 8.270 nan 0.000 0.436 105 A N 1.658 124.522 122.820 0.073 0.000 1.877 105 A HA -0.225 4.095 4.320 0.000 0.000 0.216 105 A C 2.004 179.752 177.584 0.272 0.000 1.186 105 A CA 1.572 53.711 52.037 0.171 0.000 0.620 105 A CB -0.768 18.288 19.000 0.092 0.000 0.822 105 A HN 0.331 nan 8.150 nan 0.000 0.443 106 N N -0.082 118.702 118.700 0.140 0.000 2.149 106 N HA -0.174 4.566 4.740 0.000 0.000 0.188 106 N C 1.891 177.558 175.510 0.262 0.000 1.019 106 N CA 1.411 54.562 53.050 0.168 0.000 0.857 106 N CB -0.268 38.196 38.487 -0.039 0.000 0.997 106 N HN 0.526 nan 8.380 nan 0.000 0.426 107 R N 0.184 120.837 120.500 0.256 0.000 2.115 107 R HA 0.002 4.342 4.340 0.000 0.000 0.230 107 R C 1.853 178.187 176.300 0.057 0.000 1.111 107 R CA 0.780 57.002 56.100 0.203 0.000 0.976 107 R CB 0.082 30.486 30.300 0.173 0.000 0.870 107 R HN 0.119 nan 8.270 nan 0.000 0.445 108 K N 0.034 120.429 120.400 -0.009 0.000 2.148 108 K HA -0.068 4.252 4.320 0.000 0.000 0.204 108 K C 0.495 176.779 176.600 -0.526 0.000 1.050 108 K CA 1.072 57.181 56.287 -0.298 0.000 0.942 108 K CB 0.025 32.269 32.500 -0.427 0.000 0.724 108 K HN 0.129 nan 8.250 nan 0.000 0.446 109 F N 2.083 122.053 119.950 0.033 0.000 2.438 109 F HA 0.232 4.759 4.527 0.000 0.000 0.315 109 F C -1.477 174.348 175.800 0.042 0.000 1.258 109 F CA -2.395 55.621 58.000 0.026 0.000 1.180 109 F CB 0.954 39.961 39.000 0.012 0.000 1.412 109 F HN -0.096 nan 8.300 nan 0.000 0.544 110 P HA -0.290 nan 4.420 nan 0.000 0.219 110 P C 1.019 178.390 177.300 0.119 0.000 1.153 110 P CA 1.845 65.014 63.100 0.115 0.000 0.865 110 P CB 0.186 31.918 31.700 0.052 0.000 0.788 111 N N -0.416 118.355 118.700 0.117 0.000 2.415 111 N HA -0.017 4.723 4.740 0.000 0.000 0.176 111 N C 0.903 176.465 175.510 0.086 0.000 1.042 111 N CA 0.279 53.383 53.050 0.090 0.000 0.902 111 N CB -0.666 37.867 38.487 0.078 0.000 0.986 111 N HN 0.225 nan 8.380 nan 0.000 0.447 112 L N 0.779 122.070 121.223 0.113 0.000 2.421 112 L HA 0.413 4.753 4.340 0.000 0.000 0.263 112 L C 0.457 177.355 176.870 0.048 0.000 1.122 112 L CA -0.733 54.139 54.840 0.054 0.000 0.804 112 L CB 0.818 42.887 42.059 0.018 0.000 1.150 112 L HN -0.098 nan 8.230 nan 0.000 0.457 113 R N 0.399 120.892 120.500 -0.012 0.000 2.637 113 R HA 0.492 4.832 4.340 0.000 0.000 0.291 113 R C -1.156 175.110 176.300 -0.058 0.000 0.963 113 R CA -0.908 55.182 56.100 -0.016 0.000 0.901 113 R CB 2.277 32.562 30.300 -0.025 0.000 1.160 113 R HN 0.281 nan 8.270 nan 0.000 0.457 114 V N 4.636 124.520 119.914 -0.050 0.000 2.479 114 V HA -0.039 4.081 4.120 0.000 0.000 0.281 114 V C 1.209 177.287 176.094 -0.027 0.000 1.031 114 V CA 0.158 62.420 62.300 -0.063 0.000 1.038 114 V CB 1.027 32.797 31.823 -0.089 0.000 0.981 114 V HN 0.679 nan 8.190 nan 0.000 0.478 115 L N 4.156 125.362 121.223 -0.029 0.000 2.221 115 L HA 0.345 4.685 4.340 0.000 0.000 0.202 115 L C 0.694 177.603 176.870 0.065 0.000 1.074 115 L CA 1.554 56.411 54.840 0.028 0.000 0.795 115 L CB 0.256 42.313 42.059 -0.003 0.000 0.960 115 L HN 0.833 nan 8.230 nan 0.000 0.458 116 N N -1.226 117.490 118.700 0.027 0.000 3.465 116 N HA 0.184 4.924 4.740 0.000 0.000 0.244 116 N C -1.582 173.926 175.510 -0.003 0.000 1.454 116 N CA 0.452 53.523 53.050 0.034 0.000 0.865 116 N CB 1.421 39.953 38.487 0.076 0.000 1.439 116 N HN 0.140 nan 8.380 nan 0.000 0.480 117 S N -0.448 115.258 115.700 0.011 0.000 2.567 117 S HA 0.766 5.236 4.470 0.000 0.000 0.270 117 S C -1.837 172.786 174.600 0.040 0.000 1.152 117 S CA -0.753 57.403 58.200 -0.073 0.000 0.835 117 S CB 1.587 64.715 63.200 -0.119 0.000 1.115 117 S HN 0.660 nan 8.310 nan 0.000 0.459 118 Y N -1.255 119.060 120.300 0.026 0.000 2.625 118 Y HA 0.846 5.396 4.550 0.000 0.000 0.338 118 Y C -0.236 175.693 175.900 0.048 0.000 1.123 118 Y CA -0.951 57.166 58.100 0.027 0.000 1.046 118 Y CB 0.901 39.314 38.460 -0.078 0.000 1.299 118 Y HN 0.861 nan 8.280 nan 0.000 0.464 119 S N 0.228 116.051 115.700 0.206 0.000 2.601 119 S HA 0.549 5.019 4.470 0.000 0.000 0.271 119 S C -0.034 174.583 174.600 0.028 0.000 1.305 119 S CA 0.075 58.228 58.200 -0.078 0.000 1.022 119 S CB 0.735 63.885 63.200 -0.083 0.000 0.940 119 S HN 1.388 nan 8.310 nan 0.000 0.525 120 V N 0.676 120.603 119.914 0.022 0.000 2.967 120 V HA 0.723 4.843 4.120 0.000 0.000 0.364 120 V C 0.624 177.050 176.094 0.553 0.000 1.373 120 V CA 0.105 62.507 62.300 0.169 0.000 1.193 120 V CB -0.778 31.113 31.823 0.114 0.000 1.236 120 V HN 1.441 nan 8.190 nan 0.000 0.582 121 G N 0.961 110.041 108.800 0.466 0.000 2.566 121 G HA2 0.206 4.166 3.960 0.000 0.000 0.599 121 G HA3 0.206 4.166 3.960 0.000 0.000 0.599 121 G C -0.729 174.505 174.900 0.557 0.000 1.292 121 G CA 0.027 45.431 45.100 0.506 0.000 0.922 121 G HN 1.613 nan 8.290 nan 0.000 0.514 122 E N -0.823 119.707 120.200 0.549 0.000 2.396 122 E HA 0.593 4.943 4.350 0.000 0.000 0.280 122 E C -0.804 176.059 176.600 0.438 0.000 1.065 122 E CA -0.292 56.393 56.400 0.476 0.000 0.831 122 E CB 1.634 31.460 29.700 0.209 0.000 1.272 122 E HN 0.805 nan 8.360 nan 0.000 0.443 123 D N 0.981 121.596 120.400 0.359 0.000 2.636 123 D HA 0.323 4.963 4.640 0.000 0.000 0.236 123 D C 1.300 177.699 176.300 0.166 0.000 1.176 123 D CA 0.028 54.208 54.000 0.300 0.000 1.081 123 D CB -0.490 40.541 40.800 0.384 0.000 1.213 123 D HN 0.532 nan 8.370 nan 0.000 0.633 124 G N -1.172 107.712 108.800 0.141 0.000 2.432 124 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 124 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 124 G C 1.268 176.188 174.900 0.033 0.000 1.135 124 G CA 1.148 46.297 45.100 0.081 0.000 0.767 124 G HN 0.623 nan 8.290 nan 0.000 0.550 125 R N -1.449 119.056 120.500 0.008 0.000 2.541 125 R HA 0.322 4.662 4.340 0.000 0.000 0.332 125 R C -0.154 176.004 176.300 -0.236 0.000 0.951 125 R CA -0.401 55.634 56.100 -0.108 0.000 1.136 125 R CB 0.131 30.339 30.300 -0.154 0.000 1.449 125 R HN 0.366 nan 8.270 nan 0.000 0.531 126 H N 0.668 119.566 119.070 -0.287 0.000 2.693 126 H HA 0.590 5.146 4.556 0.000 0.000 0.348 126 H C -0.947 174.075 175.328 -0.510 0.000 1.222 126 H CA -0.593 55.109 56.048 -0.577 0.000 1.270 126 H CB 1.642 30.596 29.762 -1.348 0.000 1.798 126 H HN -0.140 nan 8.280 nan 0.000 0.592 127 K N 0.834 121.002 120.400 -0.387 0.000 2.523 127 K HA 0.236 4.556 4.320 0.000 0.000 0.257 127 K C -1.573 174.924 176.600 -0.171 0.000 0.932 127 K CA -0.761 55.448 56.287 -0.131 0.000 0.812 127 K CB 2.325 34.852 32.500 0.045 0.000 1.326 127 K HN 0.440 nan 8.250 nan 0.000 0.433 128 W N 1.723 123.035 121.300 0.020 0.000 2.785 128 W HA 0.327 4.987 4.660 0.000 0.000 0.333 128 W C -0.355 176.025 176.519 -0.232 0.000 1.062 128 W CA -0.485 56.829 57.345 -0.052 0.000 1.233 128 W CB 1.934 31.320 29.460 -0.123 0.000 1.413 128 W HN 0.659 nan 8.180 nan 0.000 0.489 129 H N 0.220 119.330 119.070 0.067 0.000 2.768 129 H HA 0.295 4.851 4.556 0.000 0.000 0.371 129 H C -0.970 174.198 175.328 -0.266 0.000 1.151 129 H CA -0.704 55.283 56.048 -0.101 0.000 1.165 129 H CB 2.432 32.135 29.762 -0.098 0.000 1.722 129 H HN 0.206 nan 8.280 nan 0.000 0.543 130 E N 1.388 121.327 120.200 -0.435 0.000 2.151 130 E HA 0.440 4.790 4.350 0.000 0.000 0.275 130 E C -0.912 175.349 176.600 -0.565 0.000 0.936 130 E CA -0.731 55.331 56.400 -0.565 0.000 0.777 130 E CB 1.652 30.902 29.700 -0.749 0.000 1.108 130 E HN 0.208 nan 8.360 nan 0.000 0.401 131 V N 5.033 124.759 119.914 -0.314 0.000 2.483 131 V HA 0.365 4.485 4.120 0.000 0.000 0.295 131 V C 0.021 176.002 176.094 -0.187 0.000 1.035 131 V CA -0.667 61.496 62.300 -0.228 0.000 0.896 131 V CB 1.384 33.116 31.823 -0.151 0.000 0.986 131 V HN 0.604 nan 8.190 nan 0.000 0.447 132 I N 5.695 126.193 120.570 -0.121 0.000 2.312 132 I HA 0.398 4.568 4.170 0.000 0.000 0.290 132 I C -0.689 175.374 176.117 -0.090 0.000 1.008 132 I CA -0.173 61.091 61.300 -0.060 0.000 1.226 132 I CB 1.099 39.126 38.000 0.044 0.000 1.371 132 I HN 0.379 nan 8.210 nan 0.000 0.468 133 L N 7.263 128.398 121.223 -0.147 0.000 2.322 133 L HA 0.605 4.945 4.340 0.000 0.000 0.269 133 L C -0.403 176.372 176.870 -0.159 0.000 1.012 133 L CA -0.575 54.163 54.840 -0.170 0.000 0.815 133 L CB 1.569 43.466 42.059 -0.270 0.000 1.295 133 L HN 0.325 nan 8.230 nan 0.000 0.438 134 I N 0.531 121.011 120.570 -0.150 0.000 2.582 134 I HA 0.239 4.409 4.170 0.000 0.000 0.292 134 I C -0.863 175.179 176.117 -0.126 0.000 1.066 134 I CA -0.494 60.710 61.300 -0.160 0.000 1.053 134 I CB 1.888 39.760 38.000 -0.214 0.000 1.241 134 I HN 0.542 nan 8.210 nan 0.000 0.421 135 D N 8.290 128.626 120.400 -0.106 0.000 2.422 135 D HA 0.223 4.863 4.640 0.000 0.000 0.227 135 D C -1.525 174.750 176.300 -0.041 0.000 1.190 135 D CA -1.919 52.054 54.000 -0.045 0.000 0.905 135 D CB 1.367 42.161 40.800 -0.009 0.000 1.034 135 D HN 0.231 nan 8.370 nan 0.000 0.507 136 P HA -0.032 nan 4.420 nan 0.000 0.239 136 P C 0.097 177.382 177.300 -0.024 0.000 1.184 136 P CA 0.584 63.645 63.100 -0.064 0.000 0.760 136 P CB 0.616 32.277 31.700 -0.064 0.000 0.884 137 D N -2.426 117.979 120.400 0.008 0.000 2.407 137 D HA -0.001 4.639 4.640 0.000 0.000 0.208 137 D C 0.468 176.776 176.300 0.012 0.000 1.083 137 D CA 0.082 54.087 54.000 0.008 0.000 0.844 137 D CB 0.036 40.843 40.800 0.011 0.000 0.967 137 D HN 0.295 nan 8.370 nan 0.000 0.506 138 H N 2.701 121.745 119.070 -0.043 0.000 2.620 138 H HA 0.169 4.725 4.556 0.000 0.000 0.313 138 H C -2.259 173.041 175.328 -0.047 0.000 1.075 138 H CA -1.529 54.495 56.048 -0.041 0.000 1.397 138 H CB 1.480 31.214 29.762 -0.047 0.000 1.446 138 H HN -0.080 nan 8.280 nan 0.000 0.493 139 P HA 0.075 nan 4.420 nan 0.000 0.273 139 P C 0.255 177.648 177.300 0.155 0.000 1.250 139 P CA 1.233 64.321 63.100 -0.019 0.000 0.793 139 P CB 1.256 32.899 31.700 -0.095 0.000 1.011 140 A N 0.247 123.119 122.820 0.086 0.000 3.558 140 A HA -0.203 4.117 4.320 0.000 0.000 0.227 140 A C 1.348 178.946 177.584 0.022 0.000 0.781 140 A CA 1.069 53.156 52.037 0.083 0.000 1.717 140 A CB -2.702 16.402 19.000 0.174 0.000 0.951 140 A HN 0.443 nan 8.150 nan 0.000 0.682 141 I N -0.944 119.643 120.570 0.029 0.000 3.300 141 I HA 0.040 4.210 4.170 0.000 0.000 0.279 141 I C 2.101 178.187 176.117 -0.053 0.000 1.172 141 I CA 0.874 62.144 61.300 -0.049 0.000 1.431 141 I CB -0.134 37.822 38.000 -0.073 0.000 1.240 141 I HN 0.295 nan 8.210 nan 0.000 0.453 142 K N 0.564 120.951 120.400 -0.022 0.000 2.147 142 K HA -0.067 4.253 4.320 0.000 0.000 0.205 142 K C 1.729 178.317 176.600 -0.020 0.000 1.049 142 K CA 1.375 57.645 56.287 -0.028 0.000 0.936 142 K CB -0.059 32.430 32.500 -0.019 0.000 0.722 142 K HN 0.137 nan 8.250 nan 0.000 0.446 143 S N 0.576 116.269 115.700 -0.012 0.000 2.575 143 S HA -0.011 4.459 4.470 0.000 0.000 0.215 143 S C 0.089 174.683 174.600 -0.009 0.000 0.966 143 S CA -0.129 58.067 58.200 -0.007 0.000 0.911 143 S CB 0.119 63.319 63.200 -0.001 0.000 0.780 143 S HN 0.219 nan 8.310 nan 0.000 0.514 144 D N 2.306 122.693 120.400 -0.022 0.000 2.339 144 D HA 0.068 4.708 4.640 0.000 0.000 0.241 144 D C 0.052 176.348 176.300 -0.007 0.000 1.183 144 D CA -0.129 53.857 54.000 -0.024 0.000 0.859 144 D CB 0.623 41.392 40.800 -0.051 0.000 1.067 144 D HN 0.009 nan 8.370 nan 0.000 0.484 145 D N 2.734 123.142 120.400 0.013 0.000 2.389 145 D HA -0.142 4.498 4.640 0.000 0.000 0.221 145 D C 0.981 177.324 176.300 0.071 0.000 0.974 145 D CA 0.938 54.960 54.000 0.038 0.000 0.923 145 D CB 0.488 41.306 40.800 0.032 0.000 0.892 145 D HN 0.660 nan 8.370 nan 0.000 0.518 146 Q N -0.919 118.919 119.800 0.063 0.000 2.246 146 Q HA 0.236 4.576 4.340 0.000 0.000 0.222 146 Q C 1.679 177.783 176.000 0.175 0.000 0.851 146 Q CA 0.066 55.942 55.803 0.122 0.000 0.945 146 Q CB 1.196 29.978 28.738 0.073 0.000 1.122 146 Q HN 0.217 nan 8.270 nan 0.000 0.508 147 L N -0.205 121.015 121.223 -0.006 0.000 2.948 147 L HA 0.116 4.456 4.340 0.000 0.000 0.259 147 L C 1.945 178.516 176.870 -0.497 0.000 1.136 147 L CA 0.320 54.983 54.840 -0.295 0.000 0.959 147 L CB 0.418 42.325 42.059 -0.253 0.000 1.370 147 L HN 0.089 nan 8.230 nan 0.000 0.552 148 S N 0.720 116.303 115.700 -0.195 0.000 2.465 148 S HA -0.197 4.273 4.470 0.000 0.000 0.241 148 S C 1.737 176.260 174.600 -0.129 0.000 1.000 148 S CA 0.871 58.981 58.200 -0.149 0.000 0.964 148 S CB -0.674 62.507 63.200 -0.031 0.000 0.763 148 S HN 0.684 nan 8.310 nan 0.000 0.512 149 W N 0.876 122.153 121.300 -0.038 0.000 2.425 149 W HA 0.127 4.787 4.660 0.000 0.000 0.277 149 W C 1.650 178.122 176.519 -0.079 0.000 1.231 149 W CA 0.085 57.407 57.345 -0.038 0.000 1.248 149 W CB -0.735 28.694 29.460 -0.051 0.000 1.117 149 W HN 0.347 nan 8.180 nan 0.000 0.568 150 I N 1.630 121.604 120.570 -0.992 0.000 3.111 150 I HA -0.169 4.001 4.170 0.000 0.000 0.272 150 I C 1.966 177.888 176.117 -0.324 0.000 1.268 150 I CA 0.841 61.554 61.300 -0.978 0.000 1.467 150 I CB -0.017 37.111 38.000 -1.452 0.000 1.087 150 I HN -0.188 nan 8.210 nan 0.000 0.467 151 S N 0.825 116.396 115.700 -0.214 0.000 2.489 151 S HA 0.082 4.552 4.470 0.000 0.000 0.228 151 S C 0.690 175.303 174.600 0.021 0.000 0.995 151 S CA 0.035 58.187 58.200 -0.081 0.000 0.934 151 S CB -0.169 62.988 63.200 -0.071 0.000 0.771 151 S HN 0.307 nan 8.310 nan 0.000 0.522 152 R N 1.675 122.230 120.500 0.093 0.000 2.640 152 R HA 0.080 4.420 4.340 0.000 0.000 0.270 152 R C 1.259 177.642 176.300 0.138 0.000 1.024 152 R CA 0.212 56.397 56.100 0.141 0.000 1.085 152 R CB -0.530 29.905 30.300 0.226 0.000 0.963 152 R HN 0.083 nan 8.270 nan 0.000 0.426 153 T N 2.579 117.186 114.554 0.088 0.000 2.803 153 T HA -0.134 4.216 4.350 0.000 0.000 0.269 153 T C 1.649 176.385 174.700 0.060 0.000 1.052 153 T CA 1.377 63.516 62.100 0.066 0.000 1.136 153 T CB -0.031 68.863 68.868 0.042 0.000 0.864 153 T HN 0.469 nan 8.240 nan 0.000 0.467 154 R N 0.175 120.703 120.500 0.048 0.000 2.293 154 R HA -0.036 4.304 4.340 0.000 0.000 0.219 154 R C 1.550 177.774 176.300 -0.126 0.000 1.091 154 R CA 0.766 56.846 56.100 -0.034 0.000 1.004 154 R CB -0.111 30.154 30.300 -0.058 0.000 0.865 154 R HN 0.471 nan 8.270 nan 0.000 0.469 155 H N 0.032 119.157 119.070 0.092 0.000 2.549 155 H HA 0.177 4.733 4.556 0.000 0.000 0.279 155 H C -0.070 175.308 175.328 0.084 0.000 1.018 155 H CA -0.101 56.013 56.048 0.109 0.000 1.175 155 H CB 0.357 30.209 29.762 0.150 0.000 1.485 155 H HN -0.006 nan 8.280 nan 0.000 0.543 156 R N 1.087 121.666 120.500 0.131 0.000 2.458 156 R HA 0.024 4.364 4.340 0.000 0.000 0.303 156 R C 0.487 176.875 176.300 0.147 0.000 1.013 156 R CA 0.006 56.178 56.100 0.119 0.000 1.026 156 R CB 0.344 30.693 30.300 0.081 0.000 0.948 156 R HN 0.262 nan 8.270 nan 0.000 0.417 157 L N 2.587 123.925 121.223 0.192 0.000 3.608 157 L HA -0.334 4.006 4.340 0.000 0.000 0.422 157 L C 1.463 178.468 176.870 0.226 0.000 1.260 157 L CA 0.332 55.354 54.840 0.304 0.000 0.889 157 L CB -1.352 40.939 42.059 0.386 0.000 1.821 157 L HN 0.779 nan 8.230 nan 0.000 0.884 158 R N -0.024 120.573 120.500 0.161 0.000 2.143 158 R HA -0.258 4.082 4.340 0.000 0.000 0.239 158 R C 2.133 178.452 176.300 0.032 0.000 1.126 158 R CA 2.307 58.495 56.100 0.147 0.000 0.927 158 R CB -1.036 29.399 30.300 0.226 0.000 0.860 158 R HN 0.730 nan 8.270 nan 0.000 0.433 159 T N 0.131 114.613 114.554 -0.120 0.000 2.653 159 T HA -0.207 4.143 4.350 0.000 0.000 0.268 159 T C 1.800 176.345 174.700 -0.259 0.000 1.035 159 T CA 1.729 63.663 62.100 -0.277 0.000 1.154 159 T CB -0.745 67.797 68.868 -0.543 0.000 0.862 159 T HN 0.244 nan 8.240 nan 0.000 0.441 160 F N 1.719 121.687 119.950 0.030 0.000 2.641 160 F HA 0.192 4.719 4.527 0.000 0.000 0.298 160 F C 2.574 178.384 175.800 0.016 0.000 1.146 160 F CA 0.344 58.355 58.000 0.019 0.000 1.464 160 F CB -0.324 38.686 39.000 0.018 0.000 1.101 160 F HN 0.054 nan 8.300 nan 0.000 0.585 161 R N -0.318 120.270 120.500 0.147 0.000 2.472 161 R HA 0.256 4.596 4.340 0.000 0.000 0.279 161 R C 1.285 177.616 176.300 0.052 0.000 0.953 161 R CA 0.467 56.624 56.100 0.095 0.000 1.088 161 R CB 0.587 30.936 30.300 0.082 0.000 1.197 161 R HN 0.228 nan 8.270 nan 0.000 0.536 162 G N 1.559 110.378 108.800 0.032 0.000 2.160 162 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 162 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 162 G C 0.569 175.481 174.900 0.020 0.000 1.008 162 G CA 0.000 45.108 45.100 0.013 0.000 0.724 162 G HN 0.290 nan 8.290 nan 0.000 0.514 163 L N 0.121 121.367 121.223 0.039 0.000 2.599 163 L HA 0.119 4.459 4.340 0.000 0.000 0.230 163 L C 1.920 178.834 176.870 0.074 0.000 1.141 163 L CA 0.584 55.464 54.840 0.067 0.000 0.877 163 L CB -0.369 41.759 42.059 0.115 0.000 1.009 163 L HN 0.311 nan 8.230 nan 0.000 0.447 164 T N -0.527 114.049 114.554 0.038 0.000 2.726 164 T HA 0.040 4.390 4.350 0.000 0.000 0.294 164 T C 1.504 176.215 174.700 0.019 0.000 1.013 164 T CA 0.406 62.523 62.100 0.028 0.000 0.996 164 T CB 1.312 70.171 68.868 -0.016 0.000 1.016 164 T HN 0.379 nan 8.240 nan 0.000 0.529 165 S N 1.554 117.265 115.700 0.019 0.000 2.380 165 S HA -0.166 4.304 4.470 0.000 0.000 0.217 165 S C 2.349 176.953 174.600 0.007 0.000 1.036 165 S CA 1.161 59.370 58.200 0.015 0.000 1.050 165 S CB -1.205 62.010 63.200 0.025 0.000 1.016 165 S HN 0.807 nan 8.310 nan 0.000 0.419 166 A N 1.900 124.719 122.820 -0.001 0.000 2.076 166 A HA 0.199 4.519 4.320 0.000 0.000 0.220 166 A C 2.282 179.859 177.584 -0.012 0.000 1.160 166 A CA 1.623 53.655 52.037 -0.008 0.000 0.653 166 A CB -1.712 17.271 19.000 -0.028 0.000 0.801 166 A HN 0.703 nan 8.150 nan 0.000 0.455 167 G N -0.306 108.485 108.800 -0.014 0.000 2.453 167 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 167 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 167 G C 1.747 176.646 174.900 -0.001 0.000 1.201 167 G CA 0.896 45.990 45.100 -0.011 0.000 0.784 167 G HN 0.543 nan 8.290 nan 0.000 0.545 168 R N -0.013 120.489 120.500 0.003 0.000 2.096 168 R HA 0.056 4.396 4.340 0.000 0.000 0.235 168 R C 2.851 179.152 176.300 0.003 0.000 1.127 168 R CA 1.070 57.172 56.100 0.003 0.000 0.968 168 R CB -0.216 30.085 30.300 0.001 0.000 0.861 168 R HN 0.268 nan 8.270 nan 0.000 0.440 169 R N -0.256 120.246 120.500 0.004 0.000 2.073 169 R HA -0.157 4.183 4.340 0.000 0.000 0.234 169 R C 2.534 178.838 176.300 0.006 0.000 1.134 169 R CA 1.557 57.661 56.100 0.006 0.000 0.952 169 R CB -0.804 29.502 30.300 0.011 0.000 0.850 169 R HN 0.328 nan 8.270 nan 0.000 0.433 170 C N 1.089 120.391 119.300 0.004 0.000 2.419 170 C HA -0.004 4.456 4.460 0.000 0.000 0.283 170 C C 2.083 177.075 174.990 0.004 0.000 1.373 170 C CA 0.499 59.519 59.018 0.004 0.000 1.781 170 C CB -0.857 26.882 27.740 -0.002 0.000 1.886 170 C HN 0.328 nan 8.230 nan 0.000 0.520 171 R N 0.027 120.529 120.500 0.004 0.000 2.320 171 R HA 0.183 4.523 4.340 0.000 0.000 0.211 171 R C 1.648 177.950 176.300 0.004 0.000 0.931 171 R CA 0.709 56.812 56.100 0.005 0.000 1.071 171 R CB -0.239 30.064 30.300 0.005 0.000 1.025 171 R HN 0.665 nan 8.270 nan 0.000 0.495 172 G N 1.134 109.937 108.800 0.005 0.000 2.143 172 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 172 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 172 G C 0.533 175.434 174.900 0.003 0.000 0.991 172 G CA -0.064 45.039 45.100 0.004 0.000 0.689 172 G HN 0.318 nan 8.290 nan 0.000 0.522 173 L N -0.590 120.634 121.223 0.002 0.000 2.599 173 L HA 0.216 4.556 4.340 0.000 0.000 0.230 173 L C 2.805 179.674 176.870 -0.002 0.000 1.141 173 L CA 0.201 55.041 54.840 -0.001 0.000 0.877 173 L CB -0.238 41.819 42.059 -0.002 0.000 1.009 173 L HN 0.235 nan 8.230 nan 0.000 0.447 174 R N 0.583 121.083 120.500 0.000 0.000 2.082 174 R HA -0.073 4.267 4.340 0.000 0.000 0.234 174 R C 1.244 177.543 176.300 -0.001 0.000 1.136 174 R CA 1.156 57.256 56.100 0.000 0.000 0.935 174 R CB -0.562 29.740 30.300 0.004 0.000 0.842 174 R HN 0.369 nan 8.270 nan 0.000 0.430 175 G N -0.092 108.708 108.800 -0.000 0.000 2.432 175 G HA2 0.029 3.989 3.960 0.000 0.000 0.257 175 G HA3 0.029 3.989 3.960 0.000 0.000 0.257 175 G C 0.038 174.936 174.900 -0.002 0.000 1.238 175 G CA -0.414 44.685 45.100 -0.001 0.000 0.838 175 G HN 0.317 nan 8.290 nan 0.000 0.547 176 Q N 1.017 120.815 119.800 -0.003 0.000 2.384 176 Q HA 0.163 4.503 4.340 0.000 0.000 0.207 176 Q C 1.545 177.543 176.000 -0.003 0.000 0.904 176 Q CA 0.393 56.193 55.803 -0.004 0.000 0.933 176 Q CB 0.904 29.638 28.738 -0.006 0.000 1.077 176 Q HN 0.635 nan 8.270 nan 0.000 0.522 177 G N 0.765 109.564 108.800 -0.002 0.000 3.310 177 G HA2 0.145 4.105 3.960 0.000 0.000 0.176 177 G HA3 0.145 4.105 3.960 0.000 0.000 0.176 177 G C -0.707 174.193 174.900 -0.001 0.000 1.307 177 G CA -0.590 44.509 45.100 -0.002 0.000 0.935 177 G HN -0.034 nan 8.290 nan 0.000 0.628 178 K N 0.456 120.856 120.400 -0.000 0.000 2.569 178 K HA 0.233 4.553 4.320 0.000 0.000 0.280 178 K C 1.197 177.798 176.600 0.001 0.000 0.984 178 K CA 1.404 57.692 56.287 0.000 0.000 1.064 178 K CB -0.112 32.389 32.500 0.001 0.000 0.866 178 K HN 1.179 nan 8.250 nan 0.000 0.492 179 G N 1.780 110.581 108.800 0.001 0.000 2.258 179 G HA2 -0.305 3.655 3.960 0.000 0.000 0.233 179 G HA3 -0.305 3.655 3.960 0.000 0.000 0.233 179 G C 0.362 175.263 174.900 0.002 0.000 1.006 179 G CA 0.436 45.538 45.100 0.002 0.000 0.620 179 G HN 0.794 nan 8.290 nan 0.000 0.511 180 S N 0.426 116.126 115.700 0.001 0.000 2.602 180 S HA 0.493 4.963 4.470 0.000 0.000 0.246 180 S C 1.153 175.753 174.600 -0.000 0.000 1.009 180 S CA 0.787 58.987 58.200 0.000 0.000 1.052 180 S CB 0.760 63.960 63.200 -0.000 0.000 0.778 180 S HN 0.407 nan 8.310 nan 0.000 0.455 181 E N 2.443 122.644 120.200 0.000 0.000 2.072 181 E HA -0.007 4.343 4.350 0.000 0.000 0.191 181 E C 1.563 178.164 176.600 0.000 0.000 0.985 181 E CA 0.991 57.391 56.400 -0.000 0.000 0.801 181 E CB 0.004 29.704 29.700 0.000 0.000 0.750 181 E HN 0.455 nan 8.360 nan 0.000 0.452 182 K N 0.080 120.480 120.400 0.001 0.000 2.387 182 K HA 0.167 4.487 4.320 0.000 0.000 0.198 182 K C 1.249 177.850 176.600 0.001 0.000 1.022 182 K CA 0.123 56.410 56.287 0.001 0.000 1.128 182 K CB 0.981 33.481 32.500 0.001 0.000 0.853 182 K HN 0.033 nan 8.250 nan 0.000 0.523 183 V N 0.646 120.560 119.914 0.001 0.000 2.484 183 V HA 0.037 4.157 4.120 0.000 0.000 0.236 183 V C 1.129 177.223 176.094 0.000 0.000 1.062 183 V CA 0.381 62.682 62.300 0.001 0.000 1.081 183 V CB 0.057 31.881 31.823 0.001 0.000 0.751 183 V HN 0.204 nan 8.190 nan 0.000 0.484 184 R N 1.960 122.460 120.500 -0.001 0.000 2.490 184 R HA 0.166 4.506 4.340 0.000 0.000 0.278 184 R C -1.672 174.627 176.300 -0.002 0.000 1.069 184 R CA -1.063 55.036 56.100 -0.002 0.000 1.080 184 R CB 1.142 31.440 30.300 -0.003 0.000 1.030 184 R HN 0.172 nan 8.270 nan 0.000 0.491 185 P HA 0.023 nan 4.420 nan 0.000 0.235 185 P C -0.703 176.596 177.300 -0.002 0.000 1.177 185 P CA 0.478 63.577 63.100 -0.003 0.000 0.785 185 P CB 0.537 32.234 31.700 -0.004 0.000 0.885 186 S N -1.903 113.797 115.700 -0.001 0.000 2.543 186 S HA 0.310 4.780 4.470 0.000 0.000 0.274 186 S C 0.552 175.154 174.600 0.002 0.000 1.149 186 S CA -0.803 57.398 58.200 0.001 0.000 0.866 186 S CB 0.643 63.843 63.200 0.002 0.000 1.111 186 S HN -0.154 nan 8.310 nan 0.000 0.457 187 L N 1.661 122.886 121.223 0.004 0.000 1.994 187 L HA -0.002 4.338 4.340 0.000 0.000 0.208 187 L C 3.006 179.878 176.870 0.004 0.000 1.071 187 L CA 1.707 56.550 54.840 0.004 0.000 0.745 187 L CB -0.447 41.616 42.059 0.006 0.000 0.892 187 L HN 0.872 nan 8.230 nan 0.000 0.431 188 R N -0.274 120.229 120.500 0.005 0.000 2.091 188 R HA -0.193 4.147 4.340 0.000 0.000 0.238 188 R C 2.271 178.573 176.300 0.003 0.000 1.136 188 R CA 1.725 57.828 56.100 0.005 0.000 0.959 188 R CB -0.352 29.951 30.300 0.006 0.000 0.856 188 R HN 0.245 nan 8.270 nan 0.000 0.437 189 V N 1.452 121.367 119.914 0.002 0.000 2.759 189 V HA -0.115 4.005 4.120 0.000 0.000 0.256 189 V C 0.757 176.852 176.094 0.001 0.000 1.080 189 V CA 1.602 63.903 62.300 0.001 0.000 1.101 189 V CB -0.319 31.504 31.823 0.000 0.000 0.698 189 V HN 0.388 nan 8.190 nan 0.000 0.477 190 N N 0.347 119.047 118.700 0.001 0.000 2.322 190 N HA 0.170 4.910 4.740 0.000 0.000 0.216 190 N C 1.345 176.856 175.510 0.001 0.000 1.144 190 N CA 0.856 53.906 53.050 0.001 0.000 0.830 190 N CB 0.572 39.059 38.487 0.001 0.000 1.034 190 N HN 0.628 nan 8.380 nan 0.000 0.484 191 G N 1.076 109.877 108.800 0.001 0.000 2.168 191 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 191 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 191 G C 0.411 175.312 174.900 0.002 0.000 0.977 191 G CA 0.461 45.562 45.100 0.001 0.000 0.659 191 G HN 0.868 nan 8.290 nan 0.000 0.533 192 A N -1.607 121.214 122.820 0.002 0.000 2.734 192 A HA -0.037 4.283 4.320 0.000 0.000 0.294 192 A C 0.802 178.388 177.584 0.003 0.000 1.455 192 A CA 2.131 54.170 52.037 0.003 0.000 0.730 192 A CB -1.725 17.277 19.000 0.004 0.000 1.077 192 A HN 1.299 nan 8.150 nan 0.000 0.448 193 K N -0.818 119.584 120.400 0.002 0.000 2.564 193 K HA 0.550 4.870 4.320 0.000 0.000 0.205 193 K C 0.413 177.015 176.600 0.003 0.000 1.053 193 K CA 0.625 56.913 56.287 0.002 0.000 1.072 193 K CB 1.023 33.524 32.500 0.001 0.000 0.822 193 K HN 1.145 nan 8.250 nan 0.000 0.497 194 A N 0.000 122.822 122.820 0.003 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.039 52.037 0.004 0.000 0.836 194 A CB 0.000 19.002 19.000 0.003 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486