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 3hc0_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScKASGYTFT TYYLHWVRQA PGQGLEWMGW DATA SEQUENCE IYPGNVHAQY NEKFKGRVTI TADKSTSTAY MELSSLRSED TAVYYcARSW DATA SEQUENCE EGFPYWGQGT TVTVSSASTK GPSVFPLAPX XXXXXXGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.958 176.000 -0.069 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 V N 1.896 121.696 119.914 -0.190 0.000 2.521 2 V HA 0.115 4.232 4.120 -0.005 0.000 0.286 2 V C 0.152 176.136 176.094 -0.184 0.000 1.034 2 V CA 0.646 62.762 62.300 -0.307 0.000 1.045 2 V CB 1.130 32.376 31.823 -0.962 0.000 0.974 2 V HN 0.386 nan 8.190 nan 0.000 0.480 3 Q N 5.228 124.995 119.800 -0.056 0.000 2.323 3 Q HA 0.619 4.957 4.340 -0.005 0.000 0.271 3 Q C -1.410 174.610 176.000 0.034 0.000 1.048 3 Q CA -0.637 55.166 55.803 -0.000 0.000 0.792 3 Q CB 2.828 31.569 28.738 0.005 0.000 1.280 3 Q HN 0.605 nan 8.270 nan 0.000 0.441 4 L N 2.636 123.890 121.223 0.051 0.000 2.345 4 L HA 0.526 4.863 4.340 -0.005 0.000 0.274 4 L C -0.910 175.992 176.870 0.053 0.000 0.999 4 L CA -0.864 54.007 54.840 0.052 0.000 0.849 4 L CB 1.607 43.695 42.059 0.047 0.000 1.220 4 L HN 0.304 nan 8.230 nan 0.000 0.422 5 V N 3.416 123.350 119.914 0.032 0.000 2.357 5 V HA 0.335 4.452 4.120 -0.005 0.000 0.284 5 V C 0.044 176.161 176.094 0.039 0.000 1.018 5 V CA -0.529 61.792 62.300 0.036 0.000 0.841 5 V CB 1.549 33.382 31.823 0.017 0.000 0.991 5 V HN 0.726 nan 8.190 nan 0.000 0.437 6 Q N 2.019 121.859 119.800 0.066 0.000 2.212 6 Q HA 0.517 4.854 4.340 -0.005 0.000 0.238 6 Q C 0.384 176.429 176.000 0.074 0.000 0.955 6 Q CA -0.545 55.315 55.803 0.095 0.000 0.906 6 Q CB 1.750 30.571 28.738 0.139 0.000 1.215 6 Q HN 0.869 nan 8.270 nan 0.000 0.478 7 S N -0.221 115.529 115.700 0.084 0.000 2.608 7 S HA 0.414 4.881 4.470 -0.005 0.000 0.261 7 S C 0.467 175.095 174.600 0.046 0.000 1.314 7 S CA -0.582 57.653 58.200 0.058 0.000 0.992 7 S CB 0.571 63.807 63.200 0.061 0.000 0.935 7 S HN 0.699 nan 8.310 nan 0.000 0.564 8 G N -0.464 108.353 108.800 0.027 0.000 2.580 8 G HA2 0.537 4.494 3.960 -0.005 0.000 0.278 8 G HA3 0.537 4.494 3.960 -0.005 0.000 0.278 8 G C 0.126 175.031 174.900 0.008 0.000 1.212 8 G CA -0.616 44.493 45.100 0.015 0.000 0.939 8 G HN 1.195 nan 8.290 nan 0.000 0.513 9 A N -0.098 122.721 122.820 -0.001 0.000 2.531 9 A HA 0.442 4.759 4.320 -0.005 0.000 0.236 9 A C 0.350 177.927 177.584 -0.010 0.000 1.062 9 A CA 0.276 52.310 52.037 -0.006 0.000 0.760 9 A CB 0.143 19.130 19.000 -0.021 0.000 0.995 9 A HN 0.567 nan 8.150 nan 0.000 0.501 10 E N 1.003 121.199 120.200 -0.007 0.000 2.238 10 E HA 0.509 4.856 4.350 -0.005 0.000 0.267 10 E C -1.386 175.222 176.600 0.013 0.000 0.887 10 E CA -0.728 55.668 56.400 -0.006 0.000 0.769 10 E CB 2.111 31.796 29.700 -0.026 0.000 1.187 10 E HN 0.315 nan 8.360 nan 0.000 0.416 11 V N 3.073 123.005 119.914 0.030 0.000 2.448 11 V HA 0.396 4.513 4.120 -0.005 0.000 0.295 11 V C -0.170 175.977 176.094 0.088 0.000 1.025 11 V CA -0.713 61.639 62.300 0.087 0.000 0.859 11 V CB 1.524 33.422 31.823 0.125 0.000 0.988 11 V HN 0.440 nan 8.190 nan 0.000 0.431 12 K N 3.382 123.839 120.400 0.096 0.000 2.426 12 K HA 0.561 4.878 4.320 -0.005 0.000 0.251 12 K C -0.873 175.768 176.600 0.067 0.000 0.941 12 K CA -0.981 55.341 56.287 0.058 0.000 0.808 12 K CB 2.582 35.092 32.500 0.017 0.000 1.265 12 K HN 0.431 nan 8.250 nan 0.000 0.432 13 K N 1.682 122.107 120.400 0.041 0.000 2.237 13 K HA 0.296 4.613 4.320 -0.005 0.000 0.270 13 K C -2.383 174.229 176.600 0.019 0.000 1.015 13 K CA -1.984 54.319 56.287 0.028 0.000 0.949 13 K CB -0.047 32.460 32.500 0.012 0.000 0.976 13 K HN 0.256 nan 8.250 nan 0.000 0.472 14 P HA -0.046 nan 4.420 nan 0.000 0.264 14 P C 0.782 178.084 177.300 0.003 0.000 1.183 14 P CA 0.817 63.924 63.100 0.012 0.000 0.763 14 P CB 0.363 32.066 31.700 0.006 0.000 0.807 15 G N 1.414 110.215 108.800 0.002 0.000 2.241 15 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.244 15 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.244 15 G C 0.590 175.484 174.900 -0.011 0.000 0.998 15 G CA 0.459 45.557 45.100 -0.005 0.000 0.621 15 G HN 0.810 nan 8.290 nan 0.000 0.519 16 S N -0.035 115.659 115.700 -0.011 0.000 2.598 16 S HA 0.803 5.270 4.470 -0.005 0.000 0.267 16 S C 0.450 175.031 174.600 -0.033 0.000 1.189 16 S CA 0.782 58.971 58.200 -0.020 0.000 1.010 16 S CB 1.541 64.733 63.200 -0.014 0.000 1.084 16 S HN 1.945 nan 8.310 nan 0.000 0.541 17 S N -1.254 114.418 115.700 -0.047 0.000 2.634 17 S HA 0.772 5.239 4.470 -0.005 0.000 0.296 17 S C -0.988 173.560 174.600 -0.088 0.000 1.104 17 S CA -0.754 57.402 58.200 -0.073 0.000 0.920 17 S CB 1.309 64.462 63.200 -0.079 0.000 1.111 17 S HN 1.287 nan 8.310 nan 0.000 0.493 18 V N 0.752 120.587 119.914 -0.133 0.000 2.789 18 V HA 0.715 4.832 4.120 -0.005 0.000 0.311 18 V C -1.312 174.666 176.094 -0.193 0.000 1.073 18 V CA -0.698 61.508 62.300 -0.157 0.000 0.921 18 V CB 1.888 33.590 31.823 -0.202 0.000 1.009 18 V HN 1.055 nan 8.190 nan 0.000 0.426 19 K N 4.943 125.251 120.400 -0.153 0.000 2.450 19 K HA 0.733 5.050 4.320 -0.005 0.000 0.257 19 K C -1.591 174.946 176.600 -0.104 0.000 0.953 19 K CA -0.496 55.705 56.287 -0.144 0.000 0.844 19 K CB 1.895 34.337 32.500 -0.095 0.000 1.103 19 K HN 0.580 nan 8.250 nan 0.000 0.429 20 V N 2.717 122.519 119.914 -0.186 0.000 2.630 20 V HA 0.436 4.553 4.120 -0.005 0.000 0.305 20 V C -0.146 175.956 176.094 0.013 0.000 1.046 20 V CA -0.645 61.581 62.300 -0.123 0.000 0.934 20 V CB 1.681 33.343 31.823 -0.268 0.000 1.003 20 V HN 0.948 nan 8.190 nan 0.000 0.451 21 S N 2.161 117.942 115.700 0.135 0.000 2.600 21 S HA 0.711 5.178 4.470 -0.005 0.000 0.300 21 S C -0.816 173.898 174.600 0.189 0.000 1.087 21 S CA -0.745 57.494 58.200 0.065 0.000 0.965 21 S CB 1.845 65.004 63.200 -0.068 0.000 1.089 21 S HN 1.024 nan 8.310 nan 0.000 0.496 22 c N 2.417 121.063 118.600 0.077 0.000 2.679 22 c HA 0.657 5.225 4.570 -0.005 0.000 0.354 22 c C -0.724 173.341 174.090 -0.042 0.000 1.067 22 c CA -0.508 55.850 56.329 0.049 0.000 1.317 22 c CB -0.157 42.343 42.510 -0.016 0.000 1.843 22 c HN 1.115 nan 8.230 nan 0.000 0.459 23 K N 4.484 124.851 120.400 -0.056 0.000 2.248 23 K HA 0.731 5.048 4.320 -0.005 0.000 0.281 23 K C -0.129 176.432 176.600 -0.064 0.000 1.054 23 K CA -0.018 56.205 56.287 -0.107 0.000 0.903 23 K CB 1.089 33.527 32.500 -0.103 0.000 1.077 23 K HN 0.852 nan 8.250 nan 0.000 0.474 24 A N 3.257 126.021 122.820 -0.092 0.000 2.292 24 A HA 0.565 4.882 4.320 -0.005 0.000 0.319 24 A C -0.767 176.740 177.584 -0.129 0.000 1.206 24 A CA -0.534 51.508 52.037 0.008 0.000 0.835 24 A CB 0.776 19.916 19.000 0.235 0.000 1.164 24 A HN 0.826 nan 8.150 nan 0.000 0.505 25 S N 0.710 116.380 115.700 -0.051 0.000 2.651 25 S HA 0.809 5.276 4.470 -0.005 0.000 0.279 25 S C 0.467 175.071 174.600 0.007 0.000 1.148 25 S CA -0.008 58.135 58.200 -0.095 0.000 0.837 25 S CB 1.323 64.478 63.200 -0.076 0.000 1.138 25 S HN 2.529 nan 8.310 nan 0.000 0.478 26 G N -0.233 108.557 108.800 -0.016 0.000 2.157 26 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.239 26 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.239 26 G C -0.309 174.673 174.900 0.136 0.000 0.982 26 G CA 0.777 45.901 45.100 0.039 0.000 0.650 26 G HN 2.141 nan 8.290 nan 0.000 0.527 27 Y N -2.541 117.736 120.300 -0.040 0.000 2.779 27 Y HA 0.660 5.207 4.550 -0.004 0.000 0.340 27 Y C -0.193 175.743 175.900 0.060 0.000 1.252 27 Y CA -0.841 57.260 58.100 0.002 0.000 1.072 27 Y CB 0.220 38.667 38.460 -0.021 0.000 1.343 27 Y HN 0.200 nan 8.280 nan 0.000 0.450 28 T N 3.612 118.254 114.554 0.146 0.000 2.743 28 T HA 0.086 4.433 4.350 -0.005 0.000 0.290 28 T C 0.558 175.269 174.700 0.017 0.000 0.908 28 T CA -0.061 62.062 62.100 0.037 0.000 1.092 28 T CB -0.116 68.805 68.868 0.089 0.000 0.882 28 T HN 0.606 nan 8.240 nan 0.000 0.531 29 F N 3.970 123.692 119.950 -0.381 0.000 2.115 29 F HA -0.196 4.329 4.527 -0.003 0.000 0.300 29 F C 2.504 178.238 175.800 -0.110 0.000 1.092 29 F CA 2.019 59.814 58.000 -0.342 0.000 1.245 29 F CB -0.638 38.200 39.000 -0.270 0.000 0.995 29 F HN 0.600 nan 8.300 nan 0.000 0.481 30 T N -3.599 110.899 114.554 -0.094 0.000 3.194 30 T HA 0.010 4.357 4.350 -0.005 0.000 0.251 30 T C 1.354 175.838 174.700 -0.360 0.000 1.132 30 T CA 0.836 62.778 62.100 -0.264 0.000 1.028 30 T CB -0.984 67.843 68.868 -0.068 0.000 0.976 30 T HN 0.417 nan 8.240 nan 0.000 0.535 31 T N -2.633 111.785 114.554 -0.225 0.000 3.010 31 T HA 0.348 4.695 4.350 -0.005 0.000 0.257 31 T C -0.216 174.219 174.700 -0.441 0.000 1.020 31 T CA -0.454 61.498 62.100 -0.247 0.000 0.938 31 T CB -0.224 68.540 68.868 -0.172 0.000 1.049 31 T HN 0.420 nan 8.240 nan 0.000 0.522 32 Y N -0.232 119.929 120.300 -0.231 0.000 2.553 32 Y HA 0.567 5.114 4.550 -0.005 0.000 0.347 32 Y C -0.684 175.059 175.900 -0.263 0.000 1.019 32 Y CA -2.170 55.879 58.100 -0.085 0.000 1.032 32 Y CB 1.254 39.710 38.460 -0.008 0.000 1.284 32 Y HN -0.015 nan 8.280 nan 0.000 0.466 33 Y N 2.380 122.793 120.300 0.189 0.000 2.425 33 Y HA 0.285 4.832 4.550 -0.005 0.000 0.331 33 Y C -0.120 175.906 175.900 0.210 0.000 1.157 33 Y CA 0.210 58.385 58.100 0.125 0.000 1.372 33 Y CB 0.335 38.849 38.460 0.089 0.000 1.253 33 Y HN 0.298 nan 8.280 nan 0.000 0.536 34 L N 4.698 126.085 121.223 0.274 0.000 2.322 34 L HA 0.424 4.761 4.340 -0.005 0.000 0.281 34 L C -0.260 176.757 176.870 0.246 0.000 1.014 34 L CA -0.437 54.524 54.840 0.202 0.000 0.815 34 L CB 0.932 43.013 42.059 0.036 0.000 1.247 34 L HN 0.681 nan 8.230 nan 0.000 0.421 35 H N 1.336 120.405 119.070 -0.002 0.000 2.670 35 H HA 0.326 4.879 4.556 -0.005 0.000 0.361 35 H C -1.495 173.650 175.328 -0.304 0.000 1.169 35 H CA -0.648 55.439 56.048 0.066 0.000 1.198 35 H CB 2.188 32.091 29.762 0.236 0.000 1.700 35 H HN 0.477 nan 8.280 nan 0.000 0.542 36 W N 1.202 122.531 121.300 0.049 0.000 2.587 36 W HA 0.492 5.148 4.660 -0.006 0.000 0.324 36 W C -0.900 175.588 176.519 -0.051 0.000 1.040 36 W CA -0.427 56.910 57.345 -0.013 0.000 1.222 36 W CB 1.682 31.128 29.460 -0.023 0.000 1.381 36 W HN 0.138 nan 8.180 nan 0.000 0.483 37 V N 3.774 123.854 119.914 0.277 0.000 2.841 37 V HA 0.618 4.735 4.120 -0.005 0.000 0.310 37 V C -0.391 175.883 176.094 0.299 0.000 1.090 37 V CA -1.343 61.119 62.300 0.270 0.000 0.930 37 V CB 2.095 34.081 31.823 0.272 0.000 1.014 37 V HN 0.599 nan 8.190 nan 0.000 0.425 38 R N 2.717 123.307 120.500 0.151 0.000 2.854 38 R HA 0.847 5.184 4.340 -0.005 0.000 0.271 38 R C -1.112 175.212 176.300 0.040 0.000 0.994 38 R CA -0.942 55.102 56.100 -0.094 0.000 0.945 38 R CB 2.351 32.260 30.300 -0.651 0.000 1.194 38 R HN 0.630 nan 8.270 nan 0.000 0.476 39 Q N 1.580 121.371 119.800 -0.014 0.000 2.337 39 Q HA 0.473 4.810 4.340 -0.005 0.000 0.260 39 Q C -1.516 174.488 176.000 0.006 0.000 0.982 39 Q CA -0.545 55.300 55.803 0.069 0.000 0.734 39 Q CB 2.153 31.002 28.738 0.185 0.000 1.272 39 Q HN 0.841 nan 8.270 nan 0.000 0.461 40 A N 4.761 127.594 122.820 0.022 0.000 2.340 40 A HA 0.433 4.751 4.320 -0.005 0.000 0.268 40 A C -1.853 175.764 177.584 0.055 0.000 1.100 40 A CA -1.216 50.842 52.037 0.036 0.000 0.803 40 A CB 0.140 19.174 19.000 0.055 0.000 1.043 40 A HN 0.728 nan 8.150 nan 0.000 0.488 41 P HA -0.191 nan 4.420 nan 0.000 0.216 41 P C 1.598 178.937 177.300 0.065 0.000 1.154 41 P CA 2.194 65.336 63.100 0.070 0.000 0.865 41 P CB 0.121 31.873 31.700 0.086 0.000 0.789 42 G N -1.721 107.117 108.800 0.062 0.000 2.421 42 G HA2 -0.113 3.845 3.960 -0.005 0.000 0.217 42 G HA3 -0.113 3.845 3.960 -0.005 0.000 0.217 42 G C 0.808 175.739 174.900 0.052 0.000 1.143 42 G CA 0.501 45.634 45.100 0.055 0.000 0.784 42 G HN 0.341 nan 8.290 nan 0.000 0.541 43 Q N -1.367 118.466 119.800 0.056 0.000 2.990 43 Q HA 0.567 4.904 4.340 -0.005 0.000 0.255 43 Q C 0.397 176.433 176.000 0.061 0.000 1.040 43 Q CA -0.781 55.056 55.803 0.057 0.000 0.897 43 Q CB 1.090 29.866 28.738 0.063 0.000 1.429 43 Q HN 0.170 nan 8.270 nan 0.000 0.497 44 G N -0.115 108.726 108.800 0.068 0.000 2.543 44 G HA2 0.546 4.503 3.960 -0.005 0.000 0.267 44 G HA3 0.546 4.503 3.960 -0.005 0.000 0.267 44 G C -0.871 174.093 174.900 0.106 0.000 1.406 44 G CA -0.734 44.412 45.100 0.076 0.000 1.048 44 G HN 0.290 nan 8.290 nan 0.000 0.548 45 L N -0.203 121.099 121.223 0.132 0.000 2.334 45 L HA 0.480 4.818 4.340 -0.005 0.000 0.277 45 L C 0.160 177.168 176.870 0.231 0.000 1.075 45 L CA -0.298 54.656 54.840 0.190 0.000 0.804 45 L CB 1.724 43.917 42.059 0.223 0.000 1.174 45 L HN 0.559 nan 8.230 nan 0.000 0.438 46 E N 1.780 122.137 120.200 0.262 0.000 2.224 46 E HA 0.173 4.521 4.350 -0.005 0.000 0.265 46 E C -1.703 175.138 176.600 0.402 0.000 0.878 46 E CA -0.786 55.807 56.400 0.322 0.000 0.759 46 E CB 1.247 31.124 29.700 0.296 0.000 1.164 46 E HN 0.484 nan 8.360 nan 0.000 0.414 47 W N 6.493 127.965 121.300 0.287 0.000 2.272 47 W HA 0.228 4.886 4.660 -0.003 0.000 0.318 47 W C 0.059 176.787 176.519 0.348 0.000 1.255 47 W CA -0.126 57.403 57.345 0.307 0.000 1.200 47 W CB 0.831 30.484 29.460 0.322 0.000 1.170 47 W HN 0.702 nan 8.180 nan 0.000 0.549 48 M N 4.250 123.551 119.600 -0.497 0.000 2.800 48 M HA 0.383 4.860 4.480 -0.005 0.000 0.257 48 M C 0.905 176.674 176.300 -0.884 0.000 1.309 48 M CA 0.967 55.963 55.300 -0.507 0.000 1.202 48 M CB 0.341 32.698 32.600 -0.405 0.000 1.273 48 M HN 0.565 nan 8.290 nan 0.000 0.528 49 G N -0.272 107.766 108.800 -1.271 0.000 2.313 49 G HA2 0.315 4.273 3.960 -0.005 0.000 0.296 49 G HA3 0.315 4.273 3.960 -0.005 0.000 0.296 49 G C -2.536 172.208 174.900 -0.260 0.000 1.356 49 G CA -0.936 43.604 45.100 -0.933 0.000 0.833 49 G HN 0.404 nan 8.290 nan 0.000 0.552 50 W N -0.667 120.529 121.300 -0.173 0.000 2.975 50 W HA 0.840 5.497 4.660 -0.005 0.000 0.342 50 W C -1.786 174.695 176.519 -0.063 0.000 1.168 50 W CA -1.552 55.686 57.345 -0.178 0.000 1.141 50 W CB 1.645 30.785 29.460 -0.533 0.000 1.445 50 W HN 0.688 nan 8.180 nan 0.000 0.560 51 I N 1.836 122.750 120.570 0.575 0.000 2.647 51 I HA 0.385 4.553 4.170 -0.005 0.000 0.295 51 I C -1.740 174.666 176.117 0.482 0.000 1.078 51 I CA -1.154 60.468 61.300 0.536 0.000 1.048 51 I CB 2.634 40.798 38.000 0.273 0.000 1.239 51 I HN 0.518 nan 8.210 nan 0.000 0.421 52 Y N 9.232 129.709 120.300 0.295 0.000 2.504 52 Y HA 0.463 5.011 4.550 -0.004 0.000 0.339 52 Y C -2.098 173.748 175.900 -0.090 0.000 0.974 52 Y CA -1.992 56.023 58.100 -0.142 0.000 1.232 52 Y CB 1.147 39.350 38.460 -0.428 0.000 1.108 52 Y HN 0.460 nan 8.280 nan 0.000 0.509 53 P HA -0.149 nan 4.420 nan 0.000 0.218 53 P C 1.606 178.825 177.300 -0.135 0.000 1.148 53 P CA 1.986 64.886 63.100 -0.333 0.000 0.822 53 P CB 0.255 31.430 31.700 -0.875 0.000 0.784 54 G N 1.330 110.016 108.800 -0.190 0.000 2.631 54 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.219 54 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.219 54 G C 1.205 176.210 174.900 0.175 0.000 1.214 54 G CA 1.638 46.805 45.100 0.111 0.000 0.785 54 G HN 0.411 nan 8.290 nan 0.000 0.596 55 N N -0.101 118.757 118.700 0.262 0.000 2.203 55 N HA 0.055 4.792 4.740 -0.005 0.000 0.207 55 N C 1.051 176.695 175.510 0.224 0.000 1.130 55 N CA 0.686 53.858 53.050 0.203 0.000 0.861 55 N CB -0.221 38.369 38.487 0.172 0.000 1.005 55 N HN 0.950 nan 8.380 nan 0.000 0.507 56 V N -1.695 118.350 119.914 0.218 0.000 5.176 56 V HA -0.291 3.826 4.120 -0.005 0.000 0.252 56 V C 0.142 176.378 176.094 0.238 0.000 0.665 56 V CA 1.198 63.621 62.300 0.205 0.000 0.654 56 V CB -2.763 29.159 31.823 0.165 0.000 0.440 56 V HN 0.632 nan 8.190 nan 0.000 0.806 57 H N 0.902 120.102 119.070 0.216 0.000 2.472 57 H HA 0.814 5.367 4.556 -0.004 0.000 0.335 57 H C 0.138 175.567 175.328 0.168 0.000 1.136 57 H CA 0.076 56.230 56.048 0.177 0.000 1.264 57 H CB 2.056 31.929 29.762 0.185 0.000 1.486 57 H HN 0.879 nan 8.280 nan 0.000 0.517 58 A N 3.850 126.313 122.820 -0.595 0.000 2.374 58 A HA 0.380 4.698 4.320 -0.005 0.000 0.317 58 A C -0.830 176.023 177.584 -1.219 0.000 1.094 58 A CA -0.754 50.844 52.037 -0.733 0.000 0.765 58 A CB 1.934 20.534 19.000 -0.667 0.000 1.268 58 A HN 0.760 nan 8.150 nan 0.000 0.438 59 Q N 0.481 119.321 119.800 -1.600 0.000 2.365 59 Q HA 0.665 5.003 4.340 -0.005 0.000 0.269 59 Q C -2.078 173.283 176.000 -1.066 0.000 1.061 59 Q CA -0.446 54.583 55.803 -1.289 0.000 0.816 59 Q CB 1.411 29.326 28.738 -1.372 0.000 1.325 59 Q HN 0.691 nan 8.270 nan 0.000 0.446 60 Y N 0.899 121.038 120.300 -0.269 0.000 2.524 60 Y HA 0.300 4.847 4.550 -0.005 0.000 0.344 60 Y C -0.026 175.855 175.900 -0.031 0.000 1.012 60 Y CA -1.077 56.889 58.100 -0.223 0.000 1.068 60 Y CB 1.504 39.884 38.460 -0.133 0.000 1.249 60 Y HN 0.682 nan 8.280 nan 0.000 0.468 61 N N 1.991 120.750 118.700 0.098 0.000 2.447 61 N HA -0.060 4.677 4.740 -0.005 0.000 0.263 61 N C 0.687 176.348 175.510 0.251 0.000 1.226 61 N CA -0.116 53.129 53.050 0.325 0.000 0.906 61 N CB 0.660 39.382 38.487 0.392 0.000 1.060 61 N HN 0.672 nan 8.380 nan 0.000 0.468 62 E N 2.992 123.308 120.200 0.193 0.000 2.267 62 E HA -0.211 4.137 4.350 -0.005 0.000 0.197 62 E C 1.034 177.645 176.600 0.019 0.000 0.998 62 E CA 0.998 57.460 56.400 0.104 0.000 0.830 62 E CB 0.103 29.855 29.700 0.087 0.000 0.751 62 E HN 0.651 nan 8.360 nan 0.000 0.491 63 K N -0.062 120.309 120.400 -0.049 0.000 2.147 63 K HA -0.100 4.217 4.320 -0.005 0.000 0.205 63 K C 1.710 178.053 176.600 -0.427 0.000 1.049 63 K CA 0.925 57.049 56.287 -0.271 0.000 0.936 63 K CB -0.149 32.100 32.500 -0.419 0.000 0.722 63 K HN 0.196 nan 8.250 nan 0.000 0.446 64 F N 0.993 120.943 119.950 0.000 0.000 2.720 64 F HA 0.180 4.704 4.527 -0.004 0.000 0.301 64 F C 0.613 176.337 175.800 -0.126 0.000 1.103 64 F CA -0.761 57.206 58.000 -0.055 0.000 1.291 64 F CB -0.040 38.921 39.000 -0.065 0.000 1.086 64 F HN -0.283 nan 8.300 nan 0.000 0.592 65 K N 1.209 121.639 120.400 0.050 0.000 2.434 65 K HA 0.178 4.495 4.320 -0.005 0.000 0.266 65 K C 1.073 177.625 176.600 -0.081 0.000 1.096 65 K CA 1.308 57.567 56.287 -0.046 0.000 1.182 65 K CB -0.537 31.972 32.500 0.015 0.000 0.813 65 K HN 0.478 nan 8.250 nan 0.000 0.490 66 G N 3.869 112.570 108.800 -0.165 0.000 3.400 66 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.209 66 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.209 66 G C 1.155 175.967 174.900 -0.147 0.000 1.411 66 G CA 0.172 45.194 45.100 -0.130 0.000 0.917 66 G HN 0.567 nan 8.290 nan 0.000 0.570 67 R N 0.422 120.868 120.500 -0.089 0.000 2.189 67 R HA 0.249 4.586 4.340 -0.005 0.000 0.223 67 R C 0.866 177.093 176.300 -0.122 0.000 1.092 67 R CA 1.272 57.338 56.100 -0.057 0.000 0.989 67 R CB 0.046 30.377 30.300 0.051 0.000 0.876 67 R HN 0.460 nan 8.270 nan 0.000 0.457 68 V N 0.873 120.650 119.914 -0.228 0.000 2.628 68 V HA 0.324 4.441 4.120 -0.005 0.000 0.306 68 V C -0.894 174.896 176.094 -0.506 0.000 1.045 68 V CA -0.340 61.763 62.300 -0.328 0.000 0.905 68 V CB 2.242 33.871 31.823 -0.323 0.000 0.997 68 V HN 0.009 nan 8.190 nan 0.000 0.436 69 T N 7.673 122.047 114.554 -0.299 0.000 2.841 69 T HA 0.600 4.947 4.350 -0.005 0.000 0.285 69 T C -0.634 174.078 174.700 0.021 0.000 0.991 69 T CA -0.117 61.895 62.100 -0.145 0.000 0.966 69 T CB 1.136 69.941 68.868 -0.105 0.000 0.962 69 T HN 0.507 nan 8.240 nan 0.000 0.438 70 I N 3.730 124.454 120.570 0.257 0.000 2.378 70 I HA 0.497 4.664 4.170 -0.005 0.000 0.291 70 I C 0.516 176.748 176.117 0.192 0.000 0.992 70 I CA -0.593 60.819 61.300 0.186 0.000 1.154 70 I CB 1.784 39.918 38.000 0.223 0.000 1.315 70 I HN 0.692 nan 8.210 nan 0.000 0.448 71 T N 2.435 117.126 114.554 0.229 0.000 2.916 71 T HA 0.907 5.255 4.350 -0.005 0.000 0.292 71 T C -0.708 174.211 174.700 0.365 0.000 1.064 71 T CA -0.975 61.273 62.100 0.247 0.000 1.011 71 T CB 2.317 71.293 68.868 0.181 0.000 1.152 71 T HN 0.655 nan 8.240 nan 0.000 0.510 72 A N 0.929 123.951 122.820 0.336 0.000 2.455 72 A HA 0.665 4.982 4.320 -0.005 0.000 0.300 72 A C -1.425 176.386 177.584 0.377 0.000 1.040 72 A CA -0.711 51.571 52.037 0.407 0.000 0.697 72 A CB 1.685 20.886 19.000 0.335 0.000 1.265 72 A HN 0.835 nan 8.150 nan 0.000 0.407 73 D N 1.850 122.479 120.400 0.382 0.000 2.427 73 D HA 0.380 5.018 4.640 -0.005 0.000 0.226 73 D C 0.666 177.055 176.300 0.148 0.000 1.076 73 D CA -0.353 53.794 54.000 0.245 0.000 0.849 73 D CB 1.418 42.371 40.800 0.255 0.000 1.052 73 D HN 0.329 nan 8.370 nan 0.000 0.515 74 K N 0.897 121.409 120.400 0.187 0.000 2.152 74 K HA -0.130 4.187 4.320 -0.005 0.000 0.206 74 K C 1.960 178.552 176.600 -0.013 0.000 1.048 74 K CA 1.353 57.731 56.287 0.151 0.000 0.933 74 K CB -0.076 32.521 32.500 0.161 0.000 0.721 74 K HN 0.441 nan 8.250 nan 0.000 0.447 75 S N -0.694 115.002 115.700 -0.006 0.000 2.423 75 S HA -0.103 4.364 4.470 -0.005 0.000 0.231 75 S C 1.695 176.243 174.600 -0.086 0.000 1.014 75 S CA 1.430 59.610 58.200 -0.032 0.000 0.965 75 S CB -0.425 62.773 63.200 -0.004 0.000 0.785 75 S HN 0.379 nan 8.310 nan 0.000 0.495 76 T N -2.750 111.729 114.554 -0.125 0.000 3.084 76 T HA 0.388 4.735 4.350 -0.005 0.000 0.270 76 T C 0.400 174.885 174.700 -0.359 0.000 1.008 76 T CA 0.250 62.248 62.100 -0.171 0.000 0.900 76 T CB -0.303 68.518 68.868 -0.079 0.000 1.084 76 T HN 0.232 nan 8.240 nan 0.000 0.538 77 S N 1.212 116.534 115.700 -0.631 0.000 3.559 77 S HA -0.137 4.330 4.470 -0.005 0.000 0.369 77 S C 0.131 174.001 174.600 -1.216 0.000 0.987 77 S CA 0.884 58.223 58.200 -1.435 0.000 1.187 77 S CB -1.988 60.653 63.200 -0.932 0.000 0.914 77 S HN 0.837 nan 8.310 nan 0.000 0.480 78 T N 1.339 115.471 114.554 -0.704 0.000 2.841 78 T HA 0.727 5.074 4.350 -0.005 0.000 0.283 78 T C 0.076 174.736 174.700 -0.068 0.000 1.000 78 T CA 0.036 61.935 62.100 -0.336 0.000 0.977 78 T CB 1.908 70.572 68.868 -0.340 0.000 0.979 78 T HN 0.524 nan 8.240 nan 0.000 0.446 79 A N 2.673 125.507 122.820 0.025 0.000 2.320 79 A HA 0.874 5.191 4.320 -0.005 0.000 0.334 79 A C -1.587 176.010 177.584 0.022 0.000 1.147 79 A CA -0.644 51.521 52.037 0.214 0.000 0.820 79 A CB 0.731 19.958 19.000 0.380 0.000 1.218 79 A HN 0.814 nan 8.150 nan 0.000 0.482 80 Y N 0.456 120.977 120.300 0.368 0.000 2.477 80 Y HA 0.609 5.155 4.550 -0.007 0.000 0.347 80 Y C -0.065 175.734 175.900 -0.169 0.000 0.981 80 Y CA -0.799 57.374 58.100 0.122 0.000 1.033 80 Y CB 2.334 40.815 38.460 0.035 0.000 1.245 80 Y HN 0.572 nan 8.280 nan 0.000 0.455 81 M N 3.585 122.888 119.600 -0.495 0.000 2.142 81 M HA 0.321 4.798 4.480 -0.005 0.000 0.299 81 M C -1.484 174.518 176.300 -0.496 0.000 0.960 81 M CA -0.426 54.380 55.300 -0.823 0.000 0.920 81 M CB 1.514 32.982 32.600 -1.887 0.000 1.541 81 M HN 0.933 nan 8.290 nan 0.000 0.429 82 E N 4.773 124.780 120.200 -0.322 0.000 2.145 82 E HA 0.482 4.829 4.350 -0.005 0.000 0.270 82 E C -1.966 174.474 176.600 -0.266 0.000 0.906 82 E CA -0.680 55.564 56.400 -0.260 0.000 0.761 82 E CB 1.607 31.201 29.700 -0.176 0.000 1.116 82 E HN 0.657 nan 8.360 nan 0.000 0.408 83 L N 4.465 125.525 121.223 -0.272 0.000 2.305 83 L HA 0.445 4.782 4.340 -0.005 0.000 0.284 83 L C -0.674 176.112 176.870 -0.141 0.000 1.013 83 L CA -0.180 54.531 54.840 -0.216 0.000 0.819 83 L CB 1.485 43.392 42.059 -0.254 0.000 1.227 83 L HN 0.626 nan 8.230 nan 0.000 0.417 84 S N 1.839 117.481 115.700 -0.097 0.000 2.747 84 S HA 0.682 5.150 4.470 -0.005 0.000 0.300 84 S C 0.235 174.815 174.600 -0.033 0.000 1.121 84 S CA -0.105 58.054 58.200 -0.068 0.000 0.995 84 S CB 1.342 64.499 63.200 -0.072 0.000 1.113 84 S HN 0.755 nan 8.310 nan 0.000 0.547 85 S N -0.087 115.597 115.700 -0.027 0.000 3.631 85 S HA -0.122 4.345 4.470 -0.005 0.000 0.366 85 S C 0.115 174.718 174.600 0.006 0.000 0.993 85 S CA 0.206 58.399 58.200 -0.011 0.000 1.167 85 S CB -2.024 61.171 63.200 -0.009 0.000 0.909 85 S HN 0.617 nan 8.310 nan 0.000 0.478 86 L N 0.976 122.201 121.223 0.003 0.000 2.485 86 L HA 0.214 4.551 4.340 -0.005 0.000 0.275 86 L C 1.123 178.014 176.870 0.035 0.000 1.207 86 L CA 0.554 55.407 54.840 0.022 0.000 0.855 86 L CB 0.288 42.354 42.059 0.012 0.000 1.114 86 L HN 0.362 nan 8.230 nan 0.000 0.485 87 R N 1.290 121.825 120.500 0.058 0.000 2.919 87 R HA 0.387 4.724 4.340 -0.005 0.000 0.260 87 R C 0.788 177.131 176.300 0.071 0.000 1.067 87 R CA -0.870 55.263 56.100 0.056 0.000 1.003 87 R CB 1.253 31.588 30.300 0.058 0.000 1.192 87 R HN 0.467 nan 8.270 nan 0.000 0.488 88 S N 1.186 116.922 115.700 0.059 0.000 2.383 88 S HA -0.197 4.270 4.470 -0.005 0.000 0.229 88 S C 1.494 176.145 174.600 0.086 0.000 1.030 88 S CA 1.926 60.166 58.200 0.067 0.000 1.002 88 S CB -0.221 63.007 63.200 0.045 0.000 0.829 88 S HN 0.756 nan 8.310 nan 0.000 0.467 89 E N 0.917 121.167 120.200 0.084 0.000 2.409 89 E HA -0.162 4.185 4.350 -0.005 0.000 0.198 89 E C 0.359 177.042 176.600 0.137 0.000 1.024 89 E CA 1.063 57.520 56.400 0.096 0.000 0.861 89 E CB -0.161 29.587 29.700 0.080 0.000 0.788 89 E HN 0.362 nan 8.360 nan 0.000 0.521 90 D N 1.142 121.638 120.400 0.160 0.000 2.349 90 D HA -0.007 4.630 4.640 -0.005 0.000 0.215 90 D C -0.020 176.437 176.300 0.262 0.000 1.016 90 D CA 0.424 54.566 54.000 0.235 0.000 0.870 90 D CB 0.126 41.053 40.800 0.212 0.000 0.917 90 D HN 0.042 nan 8.370 nan 0.000 0.524 91 T N 1.645 116.311 114.554 0.187 0.000 2.793 91 T HA 0.409 4.756 4.350 -0.005 0.000 0.289 91 T C 0.228 175.018 174.700 0.150 0.000 0.956 91 T CA 0.098 62.308 62.100 0.183 0.000 1.177 91 T CB 0.519 69.481 68.868 0.156 0.000 0.897 91 T HN 0.141 nan 8.240 nan 0.000 0.533 92 A N 3.305 126.223 122.820 0.164 0.000 2.540 92 A HA 0.635 4.952 4.320 -0.005 0.000 0.291 92 A C -1.043 176.547 177.584 0.010 0.000 1.083 92 A CA -0.829 51.209 52.037 0.001 0.000 0.650 92 A CB 0.896 19.740 19.000 -0.260 0.000 1.292 92 A HN 0.535 nan 8.150 nan 0.000 0.435 93 V N 0.936 120.790 119.914 -0.099 0.000 2.465 93 V HA 0.409 4.526 4.120 -0.005 0.000 0.279 93 V C -0.991 174.907 176.094 -0.326 0.000 1.045 93 V CA 0.041 62.248 62.300 -0.155 0.000 0.938 93 V CB 0.496 32.187 31.823 -0.219 0.000 0.986 93 V HN 0.657 nan 8.190 nan 0.000 0.467 94 Y N 4.016 124.216 120.300 -0.167 0.000 2.341 94 Y HA 0.603 5.151 4.550 -0.003 0.000 0.337 94 Y C -0.432 175.445 175.900 -0.038 0.000 1.014 94 Y CA -0.413 57.694 58.100 0.013 0.000 1.111 94 Y CB 1.450 39.963 38.460 0.089 0.000 1.194 94 Y HN 0.530 nan 8.280 nan 0.000 0.462 95 Y N 1.833 122.373 120.300 0.399 0.000 2.409 95 Y HA 0.491 5.039 4.550 -0.003 0.000 0.343 95 Y C 0.019 175.908 175.900 -0.019 0.000 0.973 95 Y CA -1.516 56.742 58.100 0.262 0.000 1.064 95 Y CB 1.335 40.021 38.460 0.378 0.000 1.207 95 Y HN 0.707 nan 8.280 nan 0.000 0.452 96 c N 1.106 119.541 118.600 -0.275 0.000 2.365 96 c HA 0.999 5.566 4.570 -0.005 0.000 0.351 96 c C 0.038 173.850 174.090 -0.462 0.000 1.240 96 c CA -0.620 55.200 56.329 -0.848 0.000 2.062 96 c CB -0.169 41.581 42.510 -1.266 0.000 2.387 96 c HN 0.995 nan 8.230 nan 0.000 0.537 97 A N 3.523 125.981 122.820 -0.604 0.000 2.515 97 A HA 0.826 5.143 4.320 -0.005 0.000 0.298 97 A C -0.675 176.702 177.584 -0.344 0.000 1.059 97 A CA -0.672 50.941 52.037 -0.707 0.000 0.698 97 A CB 1.182 19.208 19.000 -1.623 0.000 1.289 97 A HN 1.008 nan 8.150 nan 0.000 0.404 98 R N 0.855 121.259 120.500 -0.160 0.000 2.368 98 R HA 0.559 4.896 4.340 -0.005 0.000 0.302 98 R C -0.339 176.058 176.300 0.160 0.000 1.002 98 R CA -0.095 56.017 56.100 0.019 0.000 0.929 98 R CB 1.319 31.551 30.300 -0.113 0.000 1.073 98 R HN 0.733 nan 8.270 nan 0.000 0.464 99 S N 4.282 120.147 115.700 0.276 0.000 2.480 99 S HA 0.426 4.893 4.470 -0.005 0.000 0.286 99 S C -1.453 173.330 174.600 0.306 0.000 1.180 99 S CA -0.550 57.765 58.200 0.192 0.000 1.075 99 S CB 0.684 63.987 63.200 0.171 0.000 0.996 99 S HN 0.656 nan 8.310 nan 0.000 0.487 100 W N 4.920 126.175 121.300 -0.075 0.000 3.028 100 W HA 0.176 4.833 4.660 -0.005 0.000 0.315 100 W C -0.839 175.604 176.519 -0.127 0.000 1.062 100 W CA -0.385 56.942 57.345 -0.029 0.000 1.226 100 W CB 0.503 29.989 29.460 0.044 0.000 1.100 100 W HN 0.837 nan 8.180 nan 0.000 0.364 101 E N 2.370 122.247 120.200 -0.538 0.000 2.228 101 E HA -0.174 4.173 4.350 -0.005 0.000 0.213 101 E C 0.382 176.795 176.600 -0.311 0.000 1.282 101 E CA 2.117 58.258 56.400 -0.432 0.000 0.707 101 E CB -1.263 28.218 29.700 -0.365 0.000 1.150 101 E HN 0.950 nan 8.360 nan 0.000 0.362 102 G N -0.690 107.836 108.800 -0.457 0.000 2.362 102 G HA2 -0.044 3.913 3.960 -0.005 0.000 0.517 102 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.517 102 G C -1.111 173.399 174.900 -0.650 0.000 1.256 102 G CA -0.558 44.221 45.100 -0.536 0.000 1.027 102 G HN 0.082 nan 8.290 nan 0.000 0.491 103 F N 2.075 121.940 119.950 -0.142 0.000 2.363 103 F HA 0.456 4.981 4.527 -0.003 0.000 0.366 103 F C -0.850 174.851 175.800 -0.165 0.000 1.083 103 F CA -1.935 55.899 58.000 -0.277 0.000 1.176 103 F CB 1.712 40.349 39.000 -0.604 0.000 1.432 103 F HN 0.229 nan 8.300 nan 0.000 0.482 104 P HA -0.124 nan 4.420 nan 0.000 0.221 104 P C -0.514 176.513 177.300 -0.456 0.000 1.150 104 P CA 1.359 64.292 63.100 -0.279 0.000 0.800 104 P CB 0.272 31.713 31.700 -0.431 0.000 0.787 105 Y N -1.714 118.579 120.300 -0.012 0.000 2.391 105 Y HA 0.448 4.995 4.550 -0.004 0.000 0.341 105 Y C -0.384 175.452 175.900 -0.107 0.000 0.965 105 Y CA -0.866 57.237 58.100 0.006 0.000 1.067 105 Y CB 1.088 39.490 38.460 -0.096 0.000 1.199 105 Y HN -0.167 nan 8.280 nan 0.000 0.450 106 W N 1.021 122.376 121.300 0.093 0.000 2.761 106 W HA 0.692 5.349 4.660 -0.006 0.000 0.340 106 W C 0.413 176.970 176.519 0.064 0.000 1.072 106 W CA -1.207 56.146 57.345 0.014 0.000 1.215 106 W CB 1.576 30.988 29.460 -0.082 0.000 1.420 106 W HN 0.733 nan 8.180 nan 0.000 0.519 107 G N 1.527 110.495 108.800 0.280 0.000 2.667 107 G HA2 0.120 4.077 3.960 -0.005 0.000 0.250 107 G HA3 0.120 4.077 3.960 -0.005 0.000 0.250 107 G C 0.803 175.913 174.900 0.350 0.000 1.212 107 G CA -0.342 44.900 45.100 0.238 0.000 0.874 107 G HN 0.582 nan 8.290 nan 0.000 0.561 108 Q N 0.091 120.036 119.800 0.242 0.000 2.436 108 Q HA 0.194 4.532 4.340 -0.005 0.000 0.209 108 Q C 0.846 176.994 176.000 0.246 0.000 0.965 108 Q CA 1.124 57.066 55.803 0.231 0.000 0.910 108 Q CB -0.340 28.477 28.738 0.133 0.000 0.980 108 Q HN 1.854 nan 8.270 nan 0.000 0.491 109 G N 0.070 108.967 108.800 0.162 0.000 2.712 109 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.686 109 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.686 109 G C -0.947 173.911 174.900 -0.070 0.000 1.181 109 G CA -0.283 44.680 45.100 -0.228 0.000 0.762 109 G HN 0.188 nan 8.290 nan 0.000 0.641 110 T N 1.978 116.503 114.554 -0.047 0.000 2.847 110 T HA 0.615 4.962 4.350 -0.005 0.000 0.291 110 T C 0.367 175.102 174.700 0.060 0.000 0.998 110 T CA -0.168 61.957 62.100 0.041 0.000 0.967 110 T CB 1.489 70.417 68.868 0.099 0.000 0.954 110 T HN 0.780 nan 8.240 nan 0.000 0.441 111 T N 3.372 117.946 114.554 0.034 0.000 2.814 111 T HA 0.387 4.734 4.350 -0.005 0.000 0.297 111 T C 0.102 174.850 174.700 0.080 0.000 0.956 111 T CA -0.290 61.844 62.100 0.057 0.000 1.123 111 T CB 0.345 69.224 68.868 0.019 0.000 0.902 111 T HN 0.317 nan 8.240 nan 0.000 0.528 112 V N 4.330 124.334 119.914 0.149 0.000 2.448 112 V HA 0.433 4.550 4.120 -0.005 0.000 0.295 112 V C 0.208 176.386 176.094 0.141 0.000 1.025 112 V CA -0.782 61.586 62.300 0.114 0.000 0.859 112 V CB 2.063 33.927 31.823 0.067 0.000 0.988 112 V HN 0.930 nan 8.190 nan 0.000 0.431 113 T N 4.319 118.941 114.554 0.114 0.000 2.770 113 T HA 0.476 4.823 4.350 -0.005 0.000 0.283 113 T C -0.304 174.499 174.700 0.171 0.000 0.988 113 T CA -0.370 61.827 62.100 0.162 0.000 0.957 113 T CB 1.468 70.438 68.868 0.171 0.000 0.930 113 T HN 0.330 nan 8.240 nan 0.000 0.443 114 V N 3.526 123.537 119.914 0.162 0.000 2.348 114 V HA 0.704 4.821 4.120 -0.005 0.000 0.270 114 V C 0.219 176.394 176.094 0.135 0.000 1.037 114 V CA -0.295 62.082 62.300 0.129 0.000 0.872 114 V CB 0.851 32.733 31.823 0.098 0.000 1.002 114 V HN 0.927 nan 8.190 nan 0.000 0.464 115 S N 2.772 118.551 115.700 0.133 0.000 2.537 115 S HA 0.358 4.825 4.470 -0.005 0.000 0.271 115 S C 0.651 175.234 174.600 -0.029 0.000 1.148 115 S CA 0.095 58.327 58.200 0.054 0.000 0.868 115 S CB 2.132 65.399 63.200 0.111 0.000 1.115 115 S HN 0.881 nan 8.310 nan 0.000 0.461 116 S N 2.232 117.866 115.700 -0.111 0.000 2.593 116 S HA 0.437 4.904 4.470 -0.005 0.000 0.217 116 S C 0.883 175.352 174.600 -0.218 0.000 0.966 116 S CA 0.220 58.349 58.200 -0.118 0.000 0.914 116 S CB -0.226 62.921 63.200 -0.088 0.000 0.776 116 S HN 1.150 nan 8.310 nan 0.000 0.523 117 A N 1.863 124.404 122.820 -0.465 0.000 2.483 117 A HA 0.555 4.872 4.320 -0.005 0.000 0.238 117 A C 0.495 177.805 177.584 -0.456 0.000 1.070 117 A CA -0.323 51.312 52.037 -0.671 0.000 0.770 117 A CB 0.103 18.278 19.000 -1.376 0.000 1.008 117 A HN 0.426 nan 8.150 nan 0.000 0.497 118 S N 0.482 116.066 115.700 -0.192 0.000 2.616 118 S HA 0.452 4.919 4.470 -0.005 0.000 0.277 118 S C 0.333 175.072 174.600 0.232 0.000 1.234 118 S CA -0.563 57.659 58.200 0.037 0.000 1.028 118 S CB 1.071 64.289 63.200 0.031 0.000 0.988 118 S HN 0.776 nan 8.310 nan 0.000 0.522 119 T N 2.895 117.635 114.554 0.310 0.000 2.934 119 T HA 0.186 4.534 4.350 -0.005 0.000 0.306 119 T C 0.035 174.902 174.700 0.279 0.000 1.042 119 T CA 0.266 62.581 62.100 0.358 0.000 1.145 119 T CB -0.105 68.897 68.868 0.223 0.000 0.982 119 T HN 0.543 nan 8.240 nan 0.000 0.544 120 K N 1.352 121.956 120.400 0.339 0.000 2.571 120 K HA 0.469 4.786 4.320 -0.005 0.000 0.252 120 K C 0.000 176.750 176.600 0.250 0.000 0.956 120 K CA -0.643 55.790 56.287 0.243 0.000 0.822 120 K CB 1.402 34.018 32.500 0.194 0.000 1.286 120 K HN 0.772 nan 8.250 nan 0.000 0.439 121 G N 3.738 112.656 108.800 0.197 0.000 2.569 121 G HA2 0.318 4.276 3.960 -0.005 0.000 0.249 121 G HA3 0.318 4.276 3.960 -0.005 0.000 0.249 121 G C -2.368 172.539 174.900 0.012 0.000 1.216 121 G CA -0.915 44.261 45.100 0.127 0.000 0.845 121 G HN 0.418 nan 8.290 nan 0.000 0.568 122 P HA 0.203 nan 4.420 nan 0.000 0.274 122 P C -0.343 176.894 177.300 -0.105 0.000 1.237 122 P CA -0.343 62.723 63.100 -0.058 0.000 0.793 122 P CB 1.251 32.842 31.700 -0.182 0.000 0.977 123 S N 0.316 115.933 115.700 -0.139 0.000 2.525 123 S HA 0.358 4.826 4.470 -0.005 0.000 0.278 123 S C -0.061 174.171 174.600 -0.615 0.000 1.234 123 S CA -0.549 57.417 58.200 -0.391 0.000 1.058 123 S CB 0.549 63.517 63.200 -0.386 0.000 0.983 123 S HN 0.201 nan 8.310 nan 0.000 0.495 124 V N 4.601 124.098 119.914 -0.695 0.000 2.378 124 V HA 0.488 4.605 4.120 -0.005 0.000 0.288 124 V C -0.952 174.814 176.094 -0.547 0.000 1.016 124 V CA -0.533 61.469 62.300 -0.497 0.000 0.840 124 V CB 0.283 31.947 31.823 -0.266 0.000 0.994 124 V HN 0.778 nan 8.190 nan 0.000 0.431 125 F N 6.021 125.988 119.950 0.028 0.000 2.508 125 F HA 0.620 5.145 4.527 -0.003 0.000 0.325 125 F C -2.073 173.759 175.800 0.053 0.000 1.090 125 F CA -2.722 55.300 58.000 0.037 0.000 0.945 125 F CB 2.288 41.312 39.000 0.040 0.000 1.156 125 F HN 0.289 nan 8.300 nan 0.000 0.463 126 P HA 0.188 nan 4.420 nan 0.000 0.275 126 P C -1.002 176.406 177.300 0.180 0.000 1.227 126 P CA -0.131 63.083 63.100 0.192 0.000 0.781 126 P CB 1.258 33.053 31.700 0.158 0.000 0.906 127 L N 2.241 123.570 121.223 0.176 0.000 2.313 127 L HA 0.513 4.851 4.340 -0.005 0.000 0.273 127 L C 0.629 177.565 176.870 0.111 0.000 1.028 127 L CA -0.761 54.159 54.840 0.134 0.000 0.871 127 L CB 1.024 43.168 42.059 0.142 0.000 1.242 127 L HN 0.358 nan 8.230 nan 0.000 0.434 128 A N 5.283 128.154 122.820 0.085 0.000 2.327 128 A HA 0.808 5.125 4.320 -0.005 0.000 0.283 128 A C -2.025 175.584 177.584 0.041 0.000 1.127 128 A CA -1.054 51.026 52.037 0.071 0.000 0.810 128 A CB 0.142 19.183 19.000 0.068 0.000 1.066 128 A HN 0.457 nan 8.150 nan 0.000 0.492 138 T N -0.429 114.117 114.554 -0.015 0.000 2.829 138 T HA 0.826 5.173 4.350 -0.005 0.000 0.280 138 T C -0.172 174.506 174.700 -0.036 0.000 0.999 138 T CA 0.283 62.366 62.100 -0.028 0.000 0.983 138 T CB 2.294 71.144 68.868 -0.031 0.000 0.968 138 T HN 1.252 nan 8.240 nan 0.000 0.446 139 A N 1.816 124.602 122.820 -0.057 0.000 2.311 139 A HA 0.948 5.266 4.320 -0.005 0.000 0.334 139 A C 0.026 177.548 177.584 -0.103 0.000 1.139 139 A CA -0.920 51.077 52.037 -0.065 0.000 0.830 139 A CB 0.916 19.878 19.000 -0.063 0.000 1.234 139 A HN 1.503 nan 8.150 nan 0.000 0.483 140 A N 0.592 123.360 122.820 -0.087 0.000 2.342 140 A HA 0.752 5.069 4.320 -0.005 0.000 0.323 140 A C -0.589 176.930 177.584 -0.109 0.000 1.125 140 A CA -0.442 51.532 52.037 -0.104 0.000 0.785 140 A CB 0.474 19.448 19.000 -0.043 0.000 1.221 140 A HN 1.787 nan 8.150 nan 0.000 0.463 141 L N -0.219 120.899 121.223 -0.175 0.000 2.341 141 L HA 1.101 5.438 4.340 -0.005 0.000 0.254 141 L C 0.079 176.907 176.870 -0.069 0.000 1.040 141 L CA -0.298 54.475 54.840 -0.112 0.000 0.837 141 L CB 1.631 43.592 42.059 -0.164 0.000 1.425 141 L HN 1.232 nan 8.230 nan 0.000 0.414 142 G N -1.362 107.532 108.800 0.158 0.000 2.430 142 G HA2 0.557 4.515 3.960 -0.005 0.000 0.300 142 G HA3 0.557 4.515 3.960 -0.005 0.000 0.300 142 G C -2.088 173.092 174.900 0.467 0.000 1.330 142 G CA -0.463 44.873 45.100 0.393 0.000 0.813 142 G HN 0.804 nan 8.290 nan 0.000 0.487 143 c N -0.465 118.390 118.600 0.425 0.000 2.547 143 c HA 0.709 5.277 4.570 -0.005 0.000 0.313 143 c C -0.377 173.833 174.090 0.200 0.000 1.191 143 c CA -0.587 55.876 56.329 0.224 0.000 1.474 143 c CB 0.833 43.367 42.510 0.040 0.000 2.081 143 c HN 0.805 nan 8.230 nan 0.000 0.476 144 L N 4.132 125.470 121.223 0.192 0.000 2.264 144 L HA 0.683 5.020 4.340 -0.005 0.000 0.289 144 L C -0.550 176.403 176.870 0.139 0.000 1.044 144 L CA 0.270 55.232 54.840 0.203 0.000 0.807 144 L CB 1.079 43.301 42.059 0.270 0.000 1.192 144 L HN 0.531 nan 8.230 nan 0.000 0.425 145 V N 5.719 125.709 119.914 0.127 0.000 2.293 145 V HA 0.454 4.571 4.120 -0.005 0.000 0.275 145 V C -0.043 176.171 176.094 0.201 0.000 1.021 145 V CA -0.658 61.681 62.300 0.066 0.000 0.815 145 V CB 0.795 32.620 31.823 0.004 0.000 1.025 145 V HN 0.740 nan 8.190 nan 0.000 0.448 146 K N 2.821 123.320 120.400 0.164 0.000 2.259 146 K HA 0.517 4.835 4.320 -0.005 0.000 0.252 146 K C -0.755 175.968 176.600 0.206 0.000 0.936 146 K CA -0.505 55.917 56.287 0.224 0.000 0.810 146 K CB 1.136 33.810 32.500 0.290 0.000 1.143 146 K HN 0.601 nan 8.250 nan 0.000 0.427 147 D N 2.187 122.684 120.400 0.162 0.000 2.778 147 D HA -0.208 4.429 4.640 -0.005 0.000 0.246 147 D C -1.272 175.115 176.300 0.146 0.000 1.107 147 D CA 1.185 55.244 54.000 0.100 0.000 0.732 147 D CB -1.464 39.395 40.800 0.099 0.000 1.055 147 D HN 0.502 nan 8.370 nan 0.000 0.429 148 Y N -1.489 118.847 120.300 0.061 0.000 2.598 148 Y HA 0.816 5.363 4.550 -0.006 0.000 0.340 148 Y C -0.863 175.192 175.900 0.258 0.000 1.038 148 Y CA -1.694 56.407 58.100 0.002 0.000 1.100 148 Y CB 1.663 39.926 38.460 -0.328 0.000 1.281 148 Y HN -0.031 nan 8.280 nan 0.000 0.488 149 F N 3.167 123.257 119.950 0.233 0.000 2.654 149 F HA 0.599 5.123 4.527 -0.006 0.000 0.314 149 F C -3.040 173.001 175.800 0.403 0.000 1.116 149 F CA -2.050 56.132 58.000 0.304 0.000 1.017 149 F CB 2.192 41.298 39.000 0.177 0.000 1.285 149 F HN 0.445 nan 8.300 nan 0.000 0.448 150 P HA 0.200 nan 4.420 nan 0.000 0.302 150 P C -0.838 176.370 177.300 -0.153 0.000 1.307 150 P CA -0.189 62.359 63.100 -0.920 0.000 0.754 150 P CB 0.896 32.035 31.700 -0.934 0.000 1.298 151 E N 0.170 120.136 120.200 -0.389 0.000 2.408 151 E HA 0.173 4.520 4.350 -0.005 0.000 0.259 151 E C -1.736 174.815 176.600 -0.082 0.000 1.110 151 E CA -0.749 55.523 56.400 -0.213 0.000 0.929 151 E CB -0.405 29.041 29.700 -0.425 0.000 0.971 151 E HN 0.434 nan 8.360 nan 0.000 0.438 152 P HA 0.279 nan 4.420 nan 0.000 0.287 152 P C -0.849 176.474 177.300 0.039 0.000 1.292 152 P CA -0.622 62.483 63.100 0.008 0.000 0.879 152 P CB 1.228 32.911 31.700 -0.029 0.000 1.214 153 V N -2.665 117.198 119.914 -0.085 0.000 2.769 153 V HA 0.827 4.944 4.120 -0.005 0.000 0.312 153 V C -0.021 176.007 176.094 -0.110 0.000 1.058 153 V CA -0.656 61.538 62.300 -0.178 0.000 0.952 153 V CB 1.053 32.573 31.823 -0.505 0.000 1.019 153 V HN 0.766 nan 8.190 nan 0.000 0.445 154 T N 0.560 115.056 114.554 -0.097 0.000 2.859 154 T HA 0.812 5.159 4.350 -0.005 0.000 0.281 154 T C -0.552 174.089 174.700 -0.098 0.000 1.005 154 T CA -0.686 61.370 62.100 -0.074 0.000 1.025 154 T CB 1.522 70.355 68.868 -0.058 0.000 0.977 154 T HN 0.907 nan 8.240 nan 0.000 0.458 155 V N 2.732 122.599 119.914 -0.078 0.000 2.588 155 V HA 0.770 4.887 4.120 -0.005 0.000 0.304 155 V C 0.002 176.039 176.094 -0.094 0.000 1.042 155 V CA -0.753 61.475 62.300 -0.121 0.000 0.877 155 V CB 1.674 33.442 31.823 -0.093 0.000 0.996 155 V HN 1.291 nan 8.190 nan 0.000 0.425 156 S N 2.948 118.544 115.700 -0.174 0.000 2.632 156 S HA 0.820 5.288 4.470 -0.005 0.000 0.289 156 S C -1.819 172.644 174.600 -0.229 0.000 1.115 156 S CA -0.756 57.395 58.200 -0.082 0.000 0.889 156 S CB 1.943 65.122 63.200 -0.034 0.000 1.116 156 S HN 0.526 nan 8.310 nan 0.000 0.486 157 W N 1.159 122.468 121.300 0.014 0.000 2.600 157 W HA 0.526 5.184 4.660 -0.003 0.000 0.325 157 W C -0.199 176.343 176.519 0.039 0.000 1.034 157 W CA -0.242 57.127 57.345 0.040 0.000 1.226 157 W CB 0.960 30.453 29.460 0.056 0.000 1.379 157 W HN 0.851 nan 8.180 nan 0.000 0.466 158 N N 2.151 120.981 118.700 0.218 0.000 2.725 158 N HA -0.243 4.495 4.740 -0.005 0.000 0.251 158 N C 0.187 175.738 175.510 0.069 0.000 1.031 158 N CA 1.665 54.791 53.050 0.126 0.000 0.720 158 N CB -1.713 36.859 38.487 0.141 0.000 0.930 158 N HN 0.540 nan 8.380 nan 0.000 0.543 159 S N -3.031 112.689 115.700 0.034 0.000 3.561 159 S HA -0.150 4.317 4.470 -0.005 0.000 0.318 159 S C 1.318 175.933 174.600 0.024 0.000 1.181 159 S CA 1.750 59.957 58.200 0.011 0.000 0.916 159 S CB -1.598 61.605 63.200 0.004 0.000 0.966 159 S HN 1.767 nan 8.310 nan 0.000 0.550 160 G N -0.414 108.417 108.800 0.052 0.000 2.176 160 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.253 160 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.253 160 G C 0.907 175.842 174.900 0.058 0.000 0.979 160 G CA 0.978 46.112 45.100 0.056 0.000 0.641 160 G HN 1.676 nan 8.290 nan 0.000 0.530 161 A N -0.572 122.287 122.820 0.065 0.000 1.898 161 A HA 0.443 4.760 4.320 -0.005 0.000 0.216 161 A C 1.418 179.044 177.584 0.071 0.000 1.181 161 A CA 1.519 53.589 52.037 0.055 0.000 0.620 161 A CB 0.004 19.032 19.000 0.047 0.000 0.819 161 A HN 1.248 nan 8.150 nan 0.000 0.442 162 L N 1.090 122.385 121.223 0.119 0.000 2.255 162 L HA 0.347 4.684 4.340 -0.005 0.000 0.289 162 L C 0.972 177.901 176.870 0.099 0.000 1.046 162 L CA 0.382 55.294 54.840 0.121 0.000 0.816 162 L CB 1.402 43.582 42.059 0.202 0.000 1.197 162 L HN 0.463 nan 8.230 nan 0.000 0.427 163 T N -1.268 113.305 114.554 0.032 0.000 3.010 163 T HA 0.071 4.418 4.350 -0.005 0.000 0.252 163 T C 0.868 175.528 174.700 -0.066 0.000 0.963 163 T CA 0.112 62.213 62.100 0.000 0.000 0.952 163 T CB 0.146 69.017 68.868 0.004 0.000 1.182 163 T HN 0.432 nan 8.240 nan 0.000 0.495 164 S N 0.961 116.622 115.700 -0.065 0.000 2.533 164 S HA 0.442 4.909 4.470 -0.005 0.000 0.282 164 S C 1.608 176.115 174.600 -0.156 0.000 1.304 164 S CA 0.716 58.860 58.200 -0.094 0.000 1.063 164 S CB -0.450 62.715 63.200 -0.058 0.000 0.881 164 S HN 1.460 nan 8.310 nan 0.000 0.493 165 G N 2.988 111.660 108.800 -0.213 0.000 2.162 165 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.260 165 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.260 165 G C 0.097 174.737 174.900 -0.433 0.000 0.976 165 G CA 0.160 45.090 45.100 -0.284 0.000 0.655 165 G HN 0.996 nan 8.290 nan 0.000 0.533 166 V N 2.530 122.189 119.914 -0.425 0.000 2.530 166 V HA 0.500 4.617 4.120 -0.005 0.000 0.282 166 V C 0.225 176.008 176.094 -0.518 0.000 1.048 166 V CA -0.432 61.636 62.300 -0.387 0.000 0.997 166 V CB 1.270 32.986 31.823 -0.178 0.000 0.987 166 V HN 0.363 nan 8.190 nan 0.000 0.477 167 H N 2.280 121.266 119.070 -0.140 0.000 2.823 167 H HA 0.377 4.930 4.556 -0.005 0.000 0.332 167 H C -0.530 174.646 175.328 -0.253 0.000 0.980 167 H CA -0.450 55.439 56.048 -0.265 0.000 1.286 167 H CB 1.971 31.473 29.762 -0.432 0.000 1.541 167 H HN 0.526 nan 8.280 nan 0.000 0.521 168 T N 4.907 119.406 114.554 -0.092 0.000 2.756 168 T HA 0.285 4.632 4.350 -0.005 0.000 0.290 168 T C 0.348 174.996 174.700 -0.086 0.000 0.985 168 T CA -0.482 61.627 62.100 0.015 0.000 0.955 168 T CB 0.114 69.033 68.868 0.086 0.000 0.930 168 T HN 0.185 nan 8.240 nan 0.000 0.451 169 F N 4.575 124.604 119.950 0.131 0.000 2.406 169 F HA 0.348 4.872 4.527 -0.005 0.000 0.327 169 F C -1.302 174.558 175.800 0.100 0.000 1.153 169 F CA -2.062 56.000 58.000 0.104 0.000 1.218 169 F CB 0.239 39.296 39.000 0.094 0.000 1.215 169 F HN 0.341 nan 8.300 nan 0.000 0.570 170 P HA 0.107 nan 4.420 nan 0.000 0.268 170 P C -0.944 176.486 177.300 0.216 0.000 1.205 170 P CA -0.297 62.919 63.100 0.193 0.000 0.771 170 P CB 0.480 32.276 31.700 0.160 0.000 0.858 171 A N 3.081 126.020 122.820 0.198 0.000 2.445 171 A HA 0.394 4.711 4.320 -0.005 0.000 0.242 171 A C 0.422 178.144 177.584 0.230 0.000 1.075 171 A CA -0.290 51.889 52.037 0.238 0.000 0.777 171 A CB -0.088 19.053 19.000 0.236 0.000 1.013 171 A HN 0.494 nan 8.150 nan 0.000 0.493 172 V N 1.132 121.172 119.914 0.210 0.000 2.513 172 V HA 0.664 4.782 4.120 -0.005 0.000 0.299 172 V C -0.344 175.811 176.094 0.101 0.000 1.035 172 V CA -1.051 61.337 62.300 0.147 0.000 0.889 172 V CB 1.276 33.147 31.823 0.080 0.000 0.988 172 V HN 0.867 nan 8.190 nan 0.000 0.440 173 L N 4.918 126.150 121.223 0.016 0.000 2.325 173 L HA 0.451 4.788 4.340 -0.005 0.000 0.284 173 L C 0.436 177.203 176.870 -0.171 0.000 1.089 173 L CA 0.555 55.233 54.840 -0.270 0.000 0.836 173 L CB 0.466 42.358 42.059 -0.278 0.000 1.184 173 L HN 0.902 nan 8.230 nan 0.000 0.444 174 Q N 2.070 121.755 119.800 -0.192 0.000 2.382 174 Q HA 0.175 4.512 4.340 -0.005 0.000 0.229 174 Q C 1.346 177.277 176.000 -0.114 0.000 1.006 174 Q CA 0.344 56.078 55.803 -0.114 0.000 0.916 174 Q CB 0.806 29.490 28.738 -0.089 0.000 1.235 174 Q HN 0.833 nan 8.270 nan 0.000 0.512 175 S N -0.485 115.170 115.700 -0.075 0.000 2.465 175 S HA -0.191 4.276 4.470 -0.005 0.000 0.241 175 S C 1.663 176.216 174.600 -0.078 0.000 1.000 175 S CA 1.405 59.565 58.200 -0.067 0.000 0.964 175 S CB -0.366 62.807 63.200 -0.045 0.000 0.763 175 S HN 0.665 nan 8.310 nan 0.000 0.512 176 S N 0.339 115.986 115.700 -0.088 0.000 2.562 176 S HA 0.414 4.881 4.470 -0.005 0.000 0.221 176 S C 1.687 176.205 174.600 -0.136 0.000 0.975 176 S CA 0.462 58.606 58.200 -0.093 0.000 0.918 176 S CB -0.672 62.483 63.200 -0.074 0.000 0.772 176 S HN 1.455 nan 8.310 nan 0.000 0.531 177 G N 0.560 109.255 108.800 -0.175 0.000 2.176 177 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.253 177 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.253 177 G C -0.111 174.612 174.900 -0.294 0.000 0.979 177 G CA 0.352 45.308 45.100 -0.240 0.000 0.641 177 G HN 0.540 nan 8.290 nan 0.000 0.530 178 L N -0.431 120.643 121.223 -0.249 0.000 2.334 178 L HA 0.720 5.057 4.340 -0.005 0.000 0.272 178 L C 0.426 177.078 176.870 -0.364 0.000 1.020 178 L CA -1.576 53.142 54.840 -0.204 0.000 0.812 178 L CB 1.057 43.069 42.059 -0.079 0.000 1.264 178 L HN 0.064 nan 8.230 nan 0.000 0.439 179 Y N 0.067 120.156 120.300 -0.351 0.000 2.354 179 Y HA 0.500 5.047 4.550 -0.005 0.000 0.322 179 Y C 0.518 176.158 175.900 -0.433 0.000 1.253 179 Y CA -0.066 57.721 58.100 -0.522 0.000 1.272 179 Y CB 1.818 39.712 38.460 -0.943 0.000 1.255 179 Y HN 0.459 nan 8.280 nan 0.000 0.500 180 S N 1.693 117.410 115.700 0.028 0.000 2.541 180 S HA 0.826 5.294 4.470 -0.005 0.000 0.271 180 S C -1.885 172.868 174.600 0.255 0.000 1.133 180 S CA -0.633 57.677 58.200 0.183 0.000 0.876 180 S CB 0.693 63.965 63.200 0.119 0.000 1.105 180 S HN 0.581 nan 8.310 nan 0.000 0.470 181 L N 0.465 121.864 121.223 0.293 0.000 2.568 181 L HA 0.889 5.226 4.340 -0.005 0.000 0.257 181 L C -0.778 176.232 176.870 0.233 0.000 1.024 181 L CA -0.566 54.428 54.840 0.257 0.000 0.854 181 L CB 1.386 43.618 42.059 0.288 0.000 1.460 181 L HN 0.415 nan 8.230 nan 0.000 0.409 182 S N 0.016 115.877 115.700 0.268 0.000 2.532 182 S HA 0.816 5.283 4.470 -0.005 0.000 0.301 182 S C -0.813 174.043 174.600 0.426 0.000 1.083 182 S CA -0.589 57.790 58.200 0.298 0.000 1.025 182 S CB 1.666 65.003 63.200 0.228 0.000 1.056 182 S HN 0.836 nan 8.310 nan 0.000 0.494 183 S N 1.693 117.623 115.700 0.383 0.000 2.502 183 S HA 0.758 5.226 4.470 -0.005 0.000 0.304 183 S C -0.642 174.256 174.600 0.495 0.000 1.097 183 S CA -0.617 57.846 58.200 0.438 0.000 1.045 183 S CB 0.506 63.975 63.200 0.449 0.000 1.019 183 S HN 0.718 nan 8.310 nan 0.000 0.481 184 V N 2.389 122.504 119.914 0.335 0.000 3.074 184 V HA 1.003 5.120 4.120 -0.005 0.000 0.314 184 V C -0.715 175.262 176.094 -0.195 0.000 1.117 184 V CA -0.710 61.667 62.300 0.127 0.000 1.014 184 V CB 1.527 33.473 31.823 0.205 0.000 1.057 184 V HN 0.751 nan 8.190 nan 0.000 0.438 185 V N 2.063 121.719 119.914 -0.430 0.000 2.932 185 V HA 0.793 4.911 4.120 -0.005 0.000 0.307 185 V C -0.114 175.751 176.094 -0.381 0.000 1.147 185 V CA 0.515 62.493 62.300 -0.536 0.000 0.951 185 V CB 2.604 33.847 31.823 -0.966 0.000 1.031 185 V HN 1.486 nan 8.190 nan 0.000 0.426 186 T N 3.718 118.113 114.554 -0.266 0.000 2.829 186 T HA 0.817 5.165 4.350 -0.005 0.000 0.282 186 T C -0.373 174.195 174.700 -0.221 0.000 0.990 186 T CA -0.228 61.753 62.100 -0.198 0.000 1.028 186 T CB 1.362 70.172 68.868 -0.097 0.000 0.951 186 T HN 1.578 nan 8.240 nan 0.000 0.460 187 V N -1.043 118.744 119.914 -0.211 0.000 3.078 187 V HA 0.796 4.913 4.120 -0.005 0.000 0.311 187 V C -3.224 172.823 176.094 -0.078 0.000 1.138 187 V CA -3.382 58.816 62.300 -0.170 0.000 1.007 187 V CB 1.635 33.262 31.823 -0.327 0.000 1.045 187 V HN 0.650 nan 8.190 nan 0.000 0.432 188 P HA 0.209 nan 4.420 nan 0.000 0.271 188 P C 1.024 178.333 177.300 0.014 0.000 1.226 188 P CA 0.431 63.533 63.100 0.003 0.000 0.765 188 P CB 1.075 32.789 31.700 0.023 0.000 0.835 189 S N 2.156 117.857 115.700 0.003 0.000 2.383 189 S HA -0.207 4.260 4.470 -0.005 0.000 0.229 189 S C 1.848 176.466 174.600 0.031 0.000 1.030 189 S CA 1.643 59.850 58.200 0.011 0.000 1.002 189 S CB -1.493 61.709 63.200 0.004 0.000 0.829 189 S HN 0.522 nan 8.310 nan 0.000 0.467 190 S N 2.563 118.280 115.700 0.029 0.000 2.419 190 S HA -0.143 4.324 4.470 -0.005 0.000 0.235 190 S C 1.994 176.622 174.600 0.047 0.000 1.019 190 S CA 1.272 59.491 58.200 0.032 0.000 0.982 190 S CB -1.077 62.137 63.200 0.023 0.000 0.789 190 S HN 0.850 nan 8.310 nan 0.000 0.490 191 S N 1.853 117.595 115.700 0.071 0.000 2.489 191 S HA 0.148 4.615 4.470 -0.005 0.000 0.228 191 S C 1.770 176.455 174.600 0.142 0.000 0.995 191 S CA 0.434 58.696 58.200 0.103 0.000 0.934 191 S CB -0.814 62.480 63.200 0.158 0.000 0.771 191 S HN 0.540 nan 8.310 nan 0.000 0.522 192 L N 1.301 122.610 121.223 0.144 0.000 2.042 192 L HA -0.004 4.333 4.340 -0.005 0.000 0.210 192 L C 2.966 179.902 176.870 0.110 0.000 1.076 192 L CA 1.364 56.303 54.840 0.165 0.000 0.749 192 L CB -1.149 40.971 42.059 0.102 0.000 0.893 192 L HN 0.542 nan 8.230 nan 0.000 0.432 193 G N -1.074 107.767 108.800 0.069 0.000 2.448 193 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.218 193 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.218 193 G C 1.683 176.601 174.900 0.030 0.000 1.135 193 G CA 1.259 46.386 45.100 0.045 0.000 0.784 193 G HN 0.469 nan 8.290 nan 0.000 0.543 194 T N -3.050 111.519 114.554 0.024 0.000 3.018 194 T HA 0.227 4.574 4.350 -0.005 0.000 0.246 194 T C 1.016 175.693 174.700 -0.038 0.000 1.026 194 T CA 0.232 62.331 62.100 -0.002 0.000 1.081 194 T CB 0.177 69.044 68.868 -0.001 0.000 0.970 194 T HN 0.169 nan 8.240 nan 0.000 0.475 195 Q N 1.818 121.581 119.800 -0.062 0.000 2.230 195 Q HA 0.526 4.863 4.340 -0.005 0.000 0.253 195 Q C -1.019 174.769 176.000 -0.354 0.000 0.919 195 Q CA -0.075 55.592 55.803 -0.227 0.000 0.908 195 Q CB 1.507 30.065 28.738 -0.300 0.000 1.245 195 Q HN 0.204 nan 8.270 nan 0.000 0.437 196 T N 4.323 118.640 114.554 -0.396 0.000 2.799 196 T HA 0.454 4.801 4.350 -0.005 0.000 0.286 196 T C -1.222 173.210 174.700 -0.446 0.000 0.973 196 T CA -0.021 61.912 62.100 -0.279 0.000 1.035 196 T CB 0.148 68.946 68.868 -0.116 0.000 0.932 196 T HN 0.427 nan 8.240 nan 0.000 0.469 197 Y N 3.139 123.513 120.300 0.124 0.000 2.331 197 Y HA 0.603 5.150 4.550 -0.005 0.000 0.334 197 Y C 0.092 176.148 175.900 0.260 0.000 0.960 197 Y CA -0.962 57.274 58.100 0.226 0.000 1.130 197 Y CB 1.147 39.741 38.460 0.224 0.000 1.164 197 Y HN 0.419 nan 8.280 nan 0.000 0.458 198 I N 4.035 124.828 120.570 0.372 0.000 2.478 198 I HA 0.333 4.501 4.170 -0.005 0.000 0.287 198 I C -0.599 175.451 176.117 -0.112 0.000 1.042 198 I CA -0.911 60.461 61.300 0.121 0.000 1.067 198 I CB 1.404 39.427 38.000 0.039 0.000 1.233 198 I HN 0.662 nan 8.210 nan 0.000 0.431 199 c N 4.608 122.886 118.600 -0.536 0.000 2.388 199 c HA 0.553 5.121 4.570 -0.005 0.000 0.362 199 c C -0.289 173.490 174.090 -0.519 0.000 1.266 199 c CA -0.592 55.103 56.329 -1.058 0.000 2.028 199 c CB 0.275 41.836 42.510 -1.583 0.000 2.440 199 c HN 0.732 nan 8.230 nan 0.000 0.547 200 N N 3.278 121.715 118.700 -0.437 0.000 2.476 200 N HA 0.446 5.183 4.740 -0.005 0.000 0.257 200 N C -1.139 174.230 175.510 -0.236 0.000 0.970 200 N CA -0.260 52.640 53.050 -0.250 0.000 0.938 200 N CB 1.963 40.352 38.487 -0.162 0.000 1.144 200 N HN 0.652 nan 8.380 nan 0.000 0.500 201 V N 2.290 122.083 119.914 -0.201 0.000 2.370 201 V HA 0.326 4.444 4.120 -0.005 0.000 0.283 201 V C -0.001 176.015 176.094 -0.131 0.000 1.023 201 V CA -0.794 61.398 62.300 -0.181 0.000 0.857 201 V CB 1.327 33.031 31.823 -0.199 0.000 0.985 201 V HN 0.579 nan 8.190 nan 0.000 0.443 202 N N 2.340 120.973 118.700 -0.111 0.000 2.399 202 N HA 0.358 5.095 4.740 -0.005 0.000 0.280 202 N C -1.149 174.336 175.510 -0.041 0.000 1.008 202 N CA -0.502 52.505 53.050 -0.072 0.000 0.894 202 N CB 1.206 39.652 38.487 -0.069 0.000 1.273 202 N HN 0.771 nan 8.380 nan 0.000 0.486 203 H N 2.484 121.468 119.070 -0.142 0.000 2.736 203 H HA 0.384 4.939 4.556 -0.002 0.000 0.271 203 H C 0.413 175.692 175.328 -0.083 0.000 1.184 203 H CA -0.340 55.623 56.048 -0.141 0.000 1.378 203 H CB 0.692 30.360 29.762 -0.157 0.000 1.428 203 H HN 0.541 nan 8.280 nan 0.000 0.500 204 K N 3.537 123.769 120.400 -0.280 0.000 2.097 204 K HA -0.019 4.298 4.320 -0.005 0.000 0.205 204 K C -0.929 175.491 176.600 -0.299 0.000 1.050 204 K CA 1.041 57.191 56.287 -0.228 0.000 0.938 204 K CB -0.481 31.930 32.500 -0.149 0.000 0.718 204 K HN 0.470 nan 8.250 nan 0.000 0.442 205 P HA -0.157 nan 4.420 nan 0.000 0.218 205 P C 1.060 178.225 177.300 -0.226 0.000 1.148 205 P CA 1.455 64.353 63.100 -0.338 0.000 0.822 205 P CB 0.042 31.522 31.700 -0.367 0.000 0.784 206 S N -2.678 112.858 115.700 -0.274 0.000 2.556 206 S HA 0.124 4.592 4.470 -0.005 0.000 0.216 206 S C 0.939 175.530 174.600 -0.015 0.000 0.970 206 S CA 0.062 58.257 58.200 -0.008 0.000 0.912 206 S CB -1.092 62.244 63.200 0.226 0.000 0.790 206 S HN -0.008 nan 8.310 nan 0.000 0.504 207 N N 0.981 119.636 118.700 -0.075 0.000 2.725 207 N HA -0.144 4.593 4.740 -0.005 0.000 0.249 207 N C -1.064 174.435 175.510 -0.019 0.000 1.103 207 N CA 1.145 54.167 53.050 -0.048 0.000 0.707 207 N CB -1.948 36.520 38.487 -0.030 0.000 1.043 207 N HN 0.550 nan 8.380 nan 0.000 0.553 208 T N 1.116 115.671 114.554 0.003 0.000 2.829 208 T HA 0.487 4.835 4.350 -0.005 0.000 0.282 208 T C 0.023 174.719 174.700 -0.006 0.000 0.990 208 T CA -0.374 61.738 62.100 0.020 0.000 1.028 208 T CB 1.461 70.373 68.868 0.073 0.000 0.951 208 T HN 0.092 nan 8.240 nan 0.000 0.460 209 K N 2.336 122.720 120.400 -0.027 0.000 2.541 209 K HA 0.621 4.938 4.320 -0.005 0.000 0.250 209 K C -1.515 175.049 176.600 -0.059 0.000 0.950 209 K CA -0.655 55.603 56.287 -0.048 0.000 0.805 209 K CB 2.186 34.658 32.500 -0.046 0.000 1.166 209 K HN 0.294 nan 8.250 nan 0.000 0.430 210 V N 2.781 122.644 119.914 -0.084 0.000 2.531 210 V HA 0.303 4.421 4.120 -0.005 0.000 0.301 210 V C -1.049 174.976 176.094 -0.114 0.000 1.034 210 V CA -0.920 61.322 62.300 -0.096 0.000 0.865 210 V CB 1.937 33.689 31.823 -0.117 0.000 0.995 210 V HN 0.688 nan 8.190 nan 0.000 0.424 211 D N 4.173 124.516 120.400 -0.095 0.000 2.461 211 D HA 0.317 4.954 4.640 -0.005 0.000 0.240 211 D C -0.279 175.970 176.300 -0.085 0.000 1.094 211 D CA -0.495 53.444 54.000 -0.102 0.000 0.868 211 D CB 1.717 42.473 40.800 -0.074 0.000 1.062 211 D HN 0.189 nan 8.370 nan 0.000 0.530 212 K N 1.779 122.113 120.400 -0.110 0.000 2.234 212 K HA 0.183 4.500 4.320 -0.005 0.000 0.277 212 K C 0.032 176.619 176.600 -0.022 0.000 1.038 212 K CA -0.515 55.734 56.287 -0.063 0.000 0.888 212 K CB 1.796 34.252 32.500 -0.073 0.000 1.091 212 K HN 0.267 nan 8.250 nan 0.000 0.467 213 K N 2.864 123.279 120.400 0.025 0.000 2.297 213 K HA 0.167 4.484 4.320 -0.005 0.000 0.286 213 K C -0.689 175.981 176.600 0.116 0.000 1.053 213 K CA -0.426 55.908 56.287 0.078 0.000 0.940 213 K CB 0.669 33.206 32.500 0.062 0.000 1.019 213 K HN 0.163 nan 8.250 nan 0.000 0.475 214 V N 4.624 124.654 119.914 0.194 0.000 2.370 214 V HA 0.275 4.393 4.120 -0.005 0.000 0.279 214 V C -0.415 175.797 176.094 0.196 0.000 1.029 214 V CA -0.654 61.771 62.300 0.209 0.000 0.870 214 V CB 1.151 33.156 31.823 0.304 0.000 0.984 214 V HN 0.833 nan 8.190 nan 0.000 0.451 215 E N 4.763 125.048 120.200 0.142 0.000 2.256 215 E HA 0.543 4.890 4.350 -0.005 0.000 0.267 215 E C -2.383 174.274 176.600 0.095 0.000 0.892 215 E CA -1.747 54.726 56.400 0.121 0.000 0.775 215 E CB 1.790 31.546 29.700 0.093 0.000 1.207 215 E HN 0.506 nan 8.360 nan 0.000 0.420 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.137 63.100 0.061 0.000 0.800 216 P CB 0.000 31.735 31.700 0.058 0.000 0.726