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 3inu_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVKPGGSLRL ScAASGFTLI NYRMNWVRQA PGKGLEWVSS DATA SEQUENCE ISSSSYIHYA DSVKGRFTIS RDNAENSLYL QLRAEDTAVY YcVREGPRAF DATA SEQUENCE DIWGQGTMVT VSSASTKGPS VFPLAPSSKS TSGGXXTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.066 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.723 29.700 0.038 0.000 0.812 2 V N 4.211 124.170 119.914 0.074 0.000 2.348 2 V HA 0.333 4.453 4.120 -0.000 0.000 0.270 2 V C -0.237 175.932 176.094 0.124 0.000 1.037 2 V CA 0.221 62.598 62.300 0.128 0.000 0.872 2 V CB 0.603 32.471 31.823 0.074 0.000 1.002 2 V HN 0.252 nan 8.190 nan 0.000 0.464 3 Q N 5.151 125.061 119.800 0.184 0.000 2.738 3 Q HA 0.688 5.028 4.340 -0.000 0.000 0.301 3 Q C -2.116 173.964 176.000 0.133 0.000 0.901 3 Q CA -1.101 54.782 55.803 0.134 0.000 0.756 3 Q CB 2.373 31.157 28.738 0.077 0.000 1.463 3 Q HN 0.463 nan 8.270 nan 0.000 0.432 4 L N 1.878 123.153 121.223 0.087 0.000 2.372 4 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 4 L C -0.961 175.923 176.870 0.023 0.000 0.989 4 L CA -0.661 54.201 54.840 0.036 0.000 0.841 4 L CB 1.637 43.708 42.059 0.019 0.000 1.225 4 L HN 0.474 nan 8.230 nan 0.000 0.414 5 L N 3.643 124.864 121.223 -0.003 0.000 2.257 5 L HA 0.447 4.787 4.340 -0.000 0.000 0.290 5 L C 0.064 176.941 176.870 0.011 0.000 1.044 5 L CA -0.442 54.404 54.840 0.010 0.000 0.810 5 L CB 1.044 43.102 42.059 -0.001 0.000 1.193 5 L HN 0.593 nan 8.230 nan 0.000 0.425 6 E N 2.470 122.694 120.200 0.041 0.000 2.231 6 E HA 0.539 4.889 4.350 -0.000 0.000 0.277 6 E C -0.641 175.991 176.600 0.054 0.000 0.999 6 E CA -0.403 56.039 56.400 0.071 0.000 0.827 6 E CB 2.098 31.867 29.700 0.115 0.000 1.101 6 E HN 0.677 nan 8.360 nan 0.000 0.393 7 S N 0.398 116.134 115.700 0.061 0.000 2.651 7 S HA 0.901 5.371 4.470 -0.000 0.000 0.279 7 S C 0.130 174.740 174.600 0.017 0.000 1.148 7 S CA -0.389 57.829 58.200 0.030 0.000 0.837 7 S CB 1.984 65.197 63.200 0.022 0.000 1.138 7 S HN 0.915 nan 8.310 nan 0.000 0.478 8 G N -0.831 107.958 108.800 -0.019 0.000 2.549 8 G HA2 0.468 4.428 3.960 -0.000 0.000 0.404 8 G HA3 0.468 4.428 3.960 -0.000 0.000 0.404 8 G C 0.356 175.204 174.900 -0.087 0.000 1.292 8 G CA 0.068 45.133 45.100 -0.059 0.000 0.935 8 G HN 2.756 nan 8.290 nan 0.000 0.512 9 G N -2.110 106.610 108.800 -0.133 0.000 2.685 9 G HA2 0.503 4.463 3.960 -0.000 0.000 0.387 9 G HA3 0.503 4.463 3.960 -0.000 0.000 0.387 9 G C 0.938 175.766 174.900 -0.119 0.000 1.324 9 G CA 0.955 45.970 45.100 -0.142 0.000 0.878 9 G HN 3.277 nan 8.290 nan 0.000 0.527 10 G N -2.028 106.705 108.800 -0.111 0.000 2.342 10 G HA2 0.456 4.416 3.960 -0.000 0.000 0.220 10 G HA3 0.456 4.416 3.960 -0.000 0.000 0.220 10 G C -0.602 174.238 174.900 -0.099 0.000 1.243 10 G CA 0.196 45.229 45.100 -0.111 0.000 1.083 10 G HN 2.251 nan 8.290 nan 0.000 0.500 11 L N 0.240 121.408 121.223 -0.092 0.000 2.349 11 L HA 0.841 5.181 4.340 -0.000 0.000 0.275 11 L C 0.339 177.187 176.870 -0.036 0.000 1.115 11 L CA -0.236 54.568 54.840 -0.060 0.000 0.820 11 L CB 1.319 43.351 42.059 -0.044 0.000 1.135 11 L HN 1.626 nan 8.230 nan 0.000 0.445 12 V N 4.962 124.869 119.914 -0.012 0.000 3.048 12 V HA 0.474 4.594 4.120 -0.000 0.000 0.303 12 V C -0.680 175.426 176.094 0.019 0.000 1.214 12 V CA -0.934 61.359 62.300 -0.012 0.000 0.984 12 V CB 2.297 34.092 31.823 -0.047 0.000 1.054 12 V HN 0.863 nan 8.190 nan 0.000 0.430 13 K N 5.090 125.501 120.400 0.018 0.000 2.202 13 K HA 0.448 4.768 4.320 -0.000 0.000 0.264 13 K C -2.569 174.046 176.600 0.025 0.000 1.010 13 K CA -1.478 54.828 56.287 0.031 0.000 0.940 13 K CB 0.795 33.309 32.500 0.024 0.000 0.983 13 K HN 0.488 nan 8.250 nan 0.000 0.475 14 P HA -0.093 nan 4.420 nan 0.000 0.264 14 P C 0.507 177.817 177.300 0.018 0.000 1.183 14 P CA 0.983 64.101 63.100 0.030 0.000 0.763 14 P CB 0.495 32.214 31.700 0.031 0.000 0.807 15 G N 1.639 110.448 108.800 0.016 0.000 2.225 15 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.254 15 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.254 15 G C 0.691 175.589 174.900 -0.004 0.000 0.988 15 G CA -0.026 45.078 45.100 0.007 0.000 0.625 15 G HN 0.886 nan 8.290 nan 0.000 0.527 16 G N -0.191 108.604 108.800 -0.007 0.000 2.553 16 G HA2 0.698 4.658 3.960 -0.000 0.000 0.278 16 G HA3 0.698 4.658 3.960 -0.000 0.000 0.278 16 G C 0.335 175.208 174.900 -0.045 0.000 1.349 16 G CA 1.082 46.168 45.100 -0.025 0.000 1.037 16 G HN 1.811 nan 8.290 nan 0.000 0.508 17 S N -1.937 113.721 115.700 -0.070 0.000 2.618 17 S HA 0.766 5.236 4.470 -0.000 0.000 0.277 17 S C -1.534 172.983 174.600 -0.139 0.000 1.138 17 S CA -0.781 57.353 58.200 -0.110 0.000 0.844 17 S CB 2.215 65.355 63.200 -0.101 0.000 1.127 17 S HN 0.884 nan 8.310 nan 0.000 0.474 18 L N 0.803 121.905 121.223 -0.201 0.000 2.545 18 L HA 0.616 4.956 4.340 -0.000 0.000 0.258 18 L C -1.077 175.626 176.870 -0.278 0.000 0.942 18 L CA -0.364 54.342 54.840 -0.223 0.000 0.855 18 L CB 2.299 44.203 42.059 -0.259 0.000 1.374 18 L HN 1.033 nan 8.230 nan 0.000 0.411 19 R N 4.272 124.637 120.500 -0.225 0.000 2.439 19 R HA 0.727 5.067 4.340 -0.000 0.000 0.310 19 R C -1.669 174.515 176.300 -0.194 0.000 0.955 19 R CA -0.598 55.372 56.100 -0.216 0.000 0.853 19 R CB 1.031 31.251 30.300 -0.133 0.000 1.171 19 R HN 0.701 nan 8.270 nan 0.000 0.449 20 L N 3.001 124.054 121.223 -0.284 0.000 2.343 20 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 20 L C 0.094 176.990 176.870 0.044 0.000 1.056 20 L CA -0.645 54.062 54.840 -0.223 0.000 0.804 20 L CB 1.807 43.524 42.059 -0.570 0.000 1.203 20 L HN 0.769 nan 8.230 nan 0.000 0.440 21 S N 0.695 116.492 115.700 0.162 0.000 2.569 21 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 21 S C -1.136 173.546 174.600 0.138 0.000 1.111 21 S CA -0.829 57.480 58.200 0.182 0.000 0.887 21 S CB 1.970 65.297 63.200 0.212 0.000 1.095 21 S HN 0.702 nan 8.310 nan 0.000 0.476 22 c N 1.914 120.491 118.600 -0.039 0.000 2.535 22 c HA 0.885 5.455 4.570 -0.000 0.000 0.319 22 c C -0.186 173.795 174.090 -0.183 0.000 1.171 22 c CA 0.109 56.383 56.329 -0.091 0.000 1.394 22 c CB 0.295 42.683 42.510 -0.204 0.000 1.990 22 c HN 1.302 nan 8.230 nan 0.000 0.466 23 A N 4.110 126.855 122.820 -0.125 0.000 2.303 23 A HA 0.848 5.168 4.320 -0.000 0.000 0.320 23 A C -0.106 177.387 177.584 -0.152 0.000 1.192 23 A CA -0.065 51.889 52.037 -0.139 0.000 0.821 23 A CB 0.960 19.907 19.000 -0.088 0.000 1.188 23 A HN 1.755 nan 8.150 nan 0.000 0.492 24 A N 2.155 124.832 122.820 -0.240 0.000 2.309 24 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 24 A C 0.468 177.852 177.584 -0.333 0.000 1.165 24 A CA 0.200 52.021 52.037 -0.361 0.000 0.821 24 A CB 0.260 18.783 19.000 -0.795 0.000 1.102 24 A HN 1.935 nan 8.150 nan 0.000 0.500 25 S N 0.907 116.472 115.700 -0.224 0.000 2.542 25 S HA 0.724 5.194 4.470 -0.000 0.000 0.293 25 S C 0.530 175.099 174.600 -0.052 0.000 1.089 25 S CA 0.148 58.261 58.200 -0.144 0.000 0.961 25 S CB 1.457 64.620 63.200 -0.061 0.000 1.062 25 S HN 2.585 nan 8.310 nan 0.000 0.483 26 G N 0.744 109.534 108.800 -0.018 0.000 2.175 26 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.244 26 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.244 26 G C -0.185 174.846 174.900 0.219 0.000 0.982 26 G CA 0.498 45.654 45.100 0.094 0.000 0.641 26 G HN 2.034 nan 8.290 nan 0.000 0.527 27 F N -1.950 117.995 119.950 -0.009 0.000 2.926 27 F HA 0.713 5.240 4.527 -0.000 0.000 0.321 27 F C -0.722 175.101 175.800 0.038 0.000 1.168 27 F CA -0.696 57.315 58.000 0.018 0.000 0.890 27 F CB 0.659 39.644 39.000 -0.026 0.000 1.357 27 F HN 0.143 nan 8.300 nan 0.000 0.468 28 T N 3.066 117.747 114.554 0.212 0.000 2.791 28 T HA 0.365 4.715 4.350 -0.000 0.000 0.288 28 T C 1.067 175.903 174.700 0.228 0.000 0.999 28 T CA -0.619 61.522 62.100 0.069 0.000 0.952 28 T CB 1.504 70.444 68.868 0.120 0.000 0.938 28 T HN 0.746 nan 8.240 nan 0.000 0.444 29 L N 2.482 123.706 121.223 0.001 0.000 2.051 29 L HA -0.156 4.184 4.340 -0.000 0.000 0.214 29 L C 2.432 179.447 176.870 0.241 0.000 1.076 29 L CA 1.525 56.456 54.840 0.151 0.000 0.758 29 L CB -0.418 41.642 42.059 0.001 0.000 0.890 29 L HN 0.660 nan 8.230 nan 0.000 0.433 30 I N 0.659 121.314 120.570 0.142 0.000 2.300 30 I HA -0.350 3.820 4.170 -0.000 0.000 0.252 30 I C 1.972 178.139 176.117 0.083 0.000 1.119 30 I CA 1.693 63.052 61.300 0.098 0.000 1.384 30 I CB -0.302 37.733 38.000 0.060 0.000 1.062 30 I HN 0.316 nan 8.210 nan 0.000 0.426 31 N N -1.002 117.753 118.700 0.092 0.000 2.463 31 N HA -0.017 4.722 4.740 -0.000 0.000 0.181 31 N C -0.529 174.757 175.510 -0.374 0.000 1.078 31 N CA 0.567 53.503 53.050 -0.190 0.000 0.902 31 N CB 0.036 38.291 38.487 -0.387 0.000 0.970 31 N HN 0.382 nan 8.380 nan 0.000 0.451 32 Y N -0.115 120.237 120.300 0.087 0.000 2.562 32 Y HA 0.423 4.973 4.550 -0.000 0.000 0.343 32 Y C 0.543 176.477 175.900 0.057 0.000 1.025 32 Y CA -1.214 56.919 58.100 0.055 0.000 1.082 32 Y CB 1.225 39.708 38.460 0.039 0.000 1.264 32 Y HN -0.327 nan 8.280 nan 0.000 0.478 33 R N 2.204 122.822 120.500 0.197 0.000 2.340 33 R HA 0.448 4.787 4.340 -0.000 0.000 0.300 33 R C -1.073 175.313 176.300 0.143 0.000 1.069 33 R CA -0.327 55.861 56.100 0.147 0.000 0.984 33 R CB 0.406 30.773 30.300 0.112 0.000 1.003 33 R HN 0.583 nan 8.270 nan 0.000 0.459 34 M N 3.065 122.731 119.600 0.109 0.000 2.436 34 M HA 0.390 4.870 4.480 -0.000 0.000 0.331 34 M C -0.651 175.659 176.300 0.017 0.000 1.135 34 M CA -0.552 54.760 55.300 0.021 0.000 0.987 34 M CB 1.817 34.395 32.600 -0.038 0.000 1.687 34 M HN 0.691 nan 8.290 nan 0.000 0.445 35 N N 0.884 119.523 118.700 -0.102 0.000 2.509 35 N HA 0.543 5.283 4.740 -0.000 0.000 0.280 35 N C -1.765 173.533 175.510 -0.353 0.000 1.306 35 N CA -0.475 52.550 53.050 -0.042 0.000 0.782 35 N CB 2.254 40.847 38.487 0.177 0.000 1.493 35 N HN 0.532 nan 8.380 nan 0.000 0.498 36 W N 0.556 121.798 121.300 -0.096 0.000 2.702 36 W HA 0.586 5.246 4.660 -0.000 0.000 0.331 36 W C -0.653 175.756 176.519 -0.184 0.000 1.049 36 W CA -0.556 56.728 57.345 -0.101 0.000 1.230 36 W CB 1.574 31.043 29.460 0.015 0.000 1.408 36 W HN -0.012 nan 8.180 nan 0.000 0.492 37 V N 3.567 123.548 119.914 0.112 0.000 2.789 37 V HA 0.621 4.741 4.120 -0.000 0.000 0.311 37 V C -0.356 175.845 176.094 0.178 0.000 1.073 37 V CA -1.340 61.000 62.300 0.066 0.000 0.921 37 V CB 1.923 33.691 31.823 -0.091 0.000 1.009 37 V HN 0.599 nan 8.190 nan 0.000 0.426 38 R N 2.675 123.191 120.500 0.026 0.000 2.832 38 R HA 0.863 5.203 4.340 -0.000 0.000 0.271 38 R C -0.893 175.405 176.300 -0.002 0.000 0.996 38 R CA -0.895 55.081 56.100 -0.208 0.000 0.977 38 R CB 1.995 31.884 30.300 -0.685 0.000 1.168 38 R HN 0.673 nan 8.270 nan 0.000 0.482 39 Q N 1.685 121.472 119.800 -0.021 0.000 2.275 39 Q HA 0.527 4.867 4.340 -0.000 0.000 0.258 39 Q C -1.710 174.296 176.000 0.010 0.000 0.960 39 Q CA -0.678 55.169 55.803 0.073 0.000 0.801 39 Q CB 2.245 31.122 28.738 0.233 0.000 1.302 39 Q HN 0.876 nan 8.270 nan 0.000 0.433 40 A N 4.695 127.524 122.820 0.015 0.000 2.327 40 A HA 0.623 4.943 4.320 -0.000 0.000 0.283 40 A C -2.337 175.273 177.584 0.042 0.000 1.127 40 A CA -1.542 50.507 52.037 0.021 0.000 0.810 40 A CB 0.068 19.086 19.000 0.030 0.000 1.066 40 A HN 0.641 nan 8.150 nan 0.000 0.492 41 P HA 0.136 nan 4.420 nan 0.000 0.251 41 P C 0.949 178.283 177.300 0.057 0.000 1.154 41 P CA 2.189 65.320 63.100 0.051 0.000 0.805 41 P CB 0.040 31.776 31.700 0.060 0.000 0.759 42 G N 2.095 110.927 108.800 0.053 0.000 2.176 42 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 42 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 42 G C 0.169 175.098 174.900 0.047 0.000 0.986 42 G CA -0.080 45.051 45.100 0.051 0.000 0.643 42 G HN 0.526 nan 8.290 nan 0.000 0.522 43 K N -0.654 119.776 120.400 0.049 0.000 2.149 43 K HA 0.691 5.011 4.320 -0.000 0.000 0.241 43 K C 1.094 177.725 176.600 0.053 0.000 1.083 43 K CA -0.539 55.777 56.287 0.048 0.000 0.885 43 K CB 0.797 33.326 32.500 0.048 0.000 1.374 43 K HN 0.254 nan 8.250 nan 0.000 0.511 44 G N 0.313 109.146 108.800 0.056 0.000 2.494 44 G HA2 0.448 4.408 3.960 -0.000 0.000 0.270 44 G HA3 0.448 4.408 3.960 -0.000 0.000 0.270 44 G C -0.752 174.200 174.900 0.087 0.000 1.423 44 G CA -0.678 44.460 45.100 0.064 0.000 1.055 44 G HN 0.261 nan 8.290 nan 0.000 0.536 45 L N -0.322 120.967 121.223 0.109 0.000 2.317 45 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 45 L C -0.078 176.898 176.870 0.176 0.000 1.024 45 L CA -0.442 54.493 54.840 0.158 0.000 0.810 45 L CB 2.009 44.185 42.059 0.196 0.000 1.240 45 L HN 0.569 nan 8.230 nan 0.000 0.427 46 E N 2.433 122.737 120.200 0.174 0.000 2.244 46 E HA 0.123 4.473 4.350 -0.000 0.000 0.260 46 E C -1.489 175.243 176.600 0.219 0.000 0.884 46 E CA -0.790 55.720 56.400 0.182 0.000 0.777 46 E CB 1.227 30.990 29.700 0.104 0.000 1.197 46 E HN 0.513 nan 8.360 nan 0.000 0.416 47 W N 5.734 127.116 121.300 0.137 0.000 2.223 47 W HA 0.111 4.771 4.660 -0.000 0.000 0.334 47 W C -0.347 176.263 176.519 0.152 0.000 1.334 47 W CA 0.156 57.588 57.345 0.145 0.000 1.246 47 W CB 0.892 30.479 29.460 0.211 0.000 1.184 47 W HN 0.392 nan 8.180 nan 0.000 0.563 48 V N 3.887 123.371 119.914 -0.717 0.000 2.911 48 V HA 0.171 4.291 4.120 -0.000 0.000 0.237 48 V C 0.409 175.896 176.094 -1.013 0.000 1.156 48 V CA 1.033 62.984 62.300 -0.582 0.000 1.180 48 V CB 0.228 32.019 31.823 -0.054 0.000 0.932 48 V HN 0.596 nan 8.190 nan 0.000 0.483 49 S N -0.674 114.338 115.700 -1.147 0.000 2.578 49 S HA 0.596 5.066 4.470 -0.000 0.000 0.272 49 S C -1.193 173.444 174.600 0.061 0.000 1.145 49 S CA 0.173 58.029 58.200 -0.574 0.000 0.835 49 S CB 1.949 65.120 63.200 -0.049 0.000 1.104 49 S HN 0.652 nan 8.310 nan 0.000 0.458 50 S N 2.810 118.700 115.700 0.316 0.000 2.564 50 S HA 0.888 5.357 4.470 -0.000 0.000 0.274 50 S C -0.875 173.853 174.600 0.213 0.000 1.124 50 S CA -0.612 57.831 58.200 0.405 0.000 0.869 50 S CB 1.514 65.085 63.200 0.617 0.000 1.105 50 S HN 1.066 nan 8.310 nan 0.000 0.472 51 I N 0.247 120.927 120.570 0.183 0.000 3.509 51 I HA 0.582 4.752 4.170 -0.000 0.000 0.311 51 I C 1.041 177.247 176.117 0.148 0.000 1.178 51 I CA -0.487 60.895 61.300 0.137 0.000 0.963 51 I CB 1.641 39.711 38.000 0.117 0.000 1.352 51 I HN 0.806 nan 8.210 nan 0.000 0.482 52 S N 0.149 115.917 115.700 0.114 0.000 2.388 52 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 52 S C 1.531 176.182 174.600 0.085 0.000 1.034 52 S CA 1.589 59.846 58.200 0.094 0.000 0.963 52 S CB -0.341 62.900 63.200 0.069 0.000 0.827 52 S HN 0.745 nan 8.310 nan 0.000 0.481 53 S N -0.029 115.725 115.700 0.089 0.000 2.575 53 S HA 0.289 4.759 4.470 -0.000 0.000 0.215 53 S C 0.707 175.340 174.600 0.055 0.000 0.966 53 S CA 0.617 58.857 58.200 0.067 0.000 0.911 53 S CB -0.150 63.089 63.200 0.066 0.000 0.780 53 S HN 0.510 nan 8.310 nan 0.000 0.514 54 S N 0.237 115.979 115.700 0.070 0.000 3.382 54 S HA -0.174 4.296 4.470 -0.000 0.000 0.293 54 S C 1.066 175.664 174.600 -0.004 0.000 1.262 54 S CA 0.869 59.099 58.200 0.050 0.000 0.969 54 S CB -2.314 60.914 63.200 0.048 0.000 1.136 54 S HN 0.655 nan 8.310 nan 0.000 0.635 55 S N -0.914 114.774 115.700 -0.020 0.000 2.496 55 S HA 0.183 4.653 4.470 -0.000 0.000 0.224 55 S C 0.079 174.362 174.600 -0.528 0.000 0.996 55 S CA 0.489 58.550 58.200 -0.232 0.000 0.927 55 S CB 0.076 63.143 63.200 -0.222 0.000 0.774 55 S HN 0.663 nan 8.310 nan 0.000 0.524 56 Y N 0.523 120.827 120.300 0.007 0.000 2.322 56 Y HA 0.553 5.103 4.550 -0.000 0.000 0.324 56 Y C -0.452 175.405 175.900 -0.072 0.000 1.027 56 Y CA -0.755 57.332 58.100 -0.021 0.000 1.179 56 Y CB 0.956 39.462 38.460 0.078 0.000 1.136 56 Y HN -0.041 nan 8.280 nan 0.000 0.449 57 I N 3.890 124.360 120.570 -0.167 0.000 2.498 57 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 57 I C -0.986 174.809 176.117 -0.536 0.000 1.032 57 I CA -0.734 60.434 61.300 -0.219 0.000 1.073 57 I CB 2.173 40.088 38.000 -0.143 0.000 1.251 57 I HN 0.680 nan 8.210 nan 0.000 0.426 58 H N 4.244 123.269 119.070 -0.075 0.000 2.895 58 H HA 0.626 5.182 4.556 -0.000 0.000 0.373 58 H C -1.601 173.631 175.328 -0.159 0.000 1.174 58 H CA -0.496 55.584 56.048 0.054 0.000 1.144 58 H CB 2.330 32.290 29.762 0.330 0.000 1.793 58 H HN 0.346 nan 8.280 nan 0.000 0.551 59 Y N -0.199 120.335 120.300 0.389 0.000 2.545 59 Y HA 0.593 5.143 4.550 -0.000 0.000 0.348 59 Y C 0.065 176.022 175.900 0.096 0.000 1.002 59 Y CA -1.318 56.819 58.100 0.062 0.000 1.039 59 Y CB 1.709 40.187 38.460 0.029 0.000 1.271 59 Y HN 0.769 nan 8.280 nan 0.000 0.467 60 A N 1.046 123.854 122.820 -0.020 0.000 2.386 60 A HA 0.115 4.435 4.320 -0.000 0.000 0.248 60 A C 0.794 178.443 177.584 0.109 0.000 1.082 60 A CA -0.188 51.935 52.037 0.143 0.000 0.789 60 A CB 0.144 19.154 19.000 0.016 0.000 1.025 60 A HN 0.913 nan 8.150 nan 0.000 0.490 61 D N 0.937 121.412 120.400 0.125 0.000 2.123 61 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 61 D C 2.286 178.579 176.300 -0.012 0.000 0.992 61 D CA 2.197 56.237 54.000 0.067 0.000 0.833 61 D CB -0.310 40.534 40.800 0.073 0.000 0.954 61 D HN 0.685 nan 8.370 nan 0.000 0.455 62 S N -0.523 115.157 115.700 -0.033 0.000 2.500 62 S HA -0.067 4.403 4.470 -0.000 0.000 0.239 62 S C 1.757 176.232 174.600 -0.209 0.000 0.989 62 S CA 0.415 58.564 58.200 -0.086 0.000 0.951 62 S CB 0.139 63.302 63.200 -0.061 0.000 0.759 62 S HN 0.087 nan 8.310 nan 0.000 0.523 63 V N 0.293 120.036 119.914 -0.284 0.000 3.556 63 V HA 0.249 4.369 4.120 -0.000 0.000 0.287 63 V C 0.355 176.163 176.094 -0.477 0.000 1.422 63 V CA -0.210 61.724 62.300 -0.610 0.000 1.038 63 V CB 0.125 31.489 31.823 -0.764 0.000 0.850 63 V HN 0.320 nan 8.190 nan 0.000 0.437 64 K N 0.552 120.800 120.400 -0.254 0.000 2.401 64 K HA 0.405 4.725 4.320 -0.000 0.000 0.278 64 K C 1.254 177.734 176.600 -0.199 0.000 1.018 64 K CA 0.917 57.074 56.287 -0.216 0.000 0.981 64 K CB 0.680 33.139 32.500 -0.067 0.000 0.933 64 K HN 0.328 nan 8.250 nan 0.000 0.477 65 G N 2.766 111.426 108.800 -0.234 0.000 2.284 65 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.230 65 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.230 65 G C 0.940 175.770 174.900 -0.118 0.000 1.021 65 G CA 0.072 45.085 45.100 -0.145 0.000 0.619 65 G HN 0.645 nan 8.290 nan 0.000 0.510 66 R N -0.904 119.532 120.500 -0.107 0.000 2.254 66 R HA 0.398 4.738 4.340 -0.000 0.000 0.193 66 R C -0.057 176.412 176.300 0.282 0.000 0.929 66 R CA 0.260 56.397 56.100 0.062 0.000 1.038 66 R CB 0.369 30.724 30.300 0.091 0.000 1.009 66 R HN 0.266 nan 8.270 nan 0.000 0.512 67 F N 0.456 120.244 119.950 -0.271 0.000 2.495 67 F HA 0.385 4.912 4.527 -0.000 0.000 0.327 67 F C 0.092 175.731 175.800 -0.269 0.000 1.103 67 F CA -1.275 56.584 58.000 -0.235 0.000 0.949 67 F CB 2.140 41.039 39.000 -0.168 0.000 1.142 67 F HN -0.338 nan 8.300 nan 0.000 0.457 68 T N 4.961 119.556 114.554 0.068 0.000 2.815 68 T HA 0.474 4.824 4.350 -0.000 0.000 0.289 68 T C -0.325 174.516 174.700 0.235 0.000 1.000 68 T CA -0.358 61.841 62.100 0.164 0.000 0.958 68 T CB 1.007 69.918 68.868 0.071 0.000 0.944 68 T HN 0.486 nan 8.240 nan 0.000 0.442 69 I N 3.708 124.525 120.570 0.412 0.000 2.499 69 I HA 0.666 4.836 4.170 -0.000 0.000 0.296 69 I C 0.057 176.330 176.117 0.259 0.000 0.992 69 I CA 0.163 61.655 61.300 0.319 0.000 1.297 69 I CB 0.780 38.964 38.000 0.307 0.000 1.410 69 I HN 0.788 nan 8.210 nan 0.000 0.507 70 S N 7.005 122.876 115.700 0.286 0.000 2.615 70 S HA 0.632 5.102 4.470 -0.000 0.000 0.269 70 S C -0.971 173.812 174.600 0.304 0.000 1.161 70 S CA -1.011 57.339 58.200 0.249 0.000 0.817 70 S CB 2.015 65.338 63.200 0.204 0.000 1.131 70 S HN 0.847 nan 8.310 nan 0.000 0.467 71 R N 0.203 120.854 120.500 0.250 0.000 2.626 71 R HA 0.488 4.828 4.340 -0.000 0.000 0.274 71 R C -2.357 174.058 176.300 0.191 0.000 1.031 71 R CA -0.349 55.862 56.100 0.186 0.000 0.898 71 R CB 1.895 32.267 30.300 0.120 0.000 1.222 71 R HN 0.801 nan 8.270 nan 0.000 0.455 72 D N 3.123 123.621 120.400 0.163 0.000 2.400 72 D HA 0.169 4.809 4.640 -0.000 0.000 0.272 72 D C -0.127 176.214 176.300 0.069 0.000 1.220 72 D CA -0.370 53.718 54.000 0.147 0.000 0.897 72 D CB 0.858 41.806 40.800 0.246 0.000 1.134 72 D HN 0.528 nan 8.370 nan 0.000 0.507 73 N N 1.619 120.351 118.700 0.054 0.000 2.094 73 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 73 N C 1.785 177.305 175.510 0.016 0.000 1.023 73 N CA 1.439 54.508 53.050 0.031 0.000 0.857 73 N CB -0.122 38.389 38.487 0.041 0.000 1.013 73 N HN 0.516 nan 8.380 nan 0.000 0.426 74 A N 1.043 123.878 122.820 0.026 0.000 1.892 74 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 74 A C 1.984 179.573 177.584 0.008 0.000 1.188 74 A CA 1.694 53.742 52.037 0.018 0.000 0.631 74 A CB -0.451 18.563 19.000 0.024 0.000 0.822 74 A HN 0.164 nan 8.150 nan 0.000 0.447 75 E N -0.234 119.978 120.200 0.020 0.000 2.489 75 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 75 E C -0.054 176.526 176.600 -0.033 0.000 1.057 75 E CA -0.113 56.294 56.400 0.012 0.000 0.866 75 E CB -0.583 29.153 29.700 0.059 0.000 0.916 75 E HN 0.549 nan 8.360 nan 0.000 0.500 76 N N 0.577 119.245 118.700 -0.055 0.000 2.705 76 N HA -0.173 4.567 4.740 -0.000 0.000 0.255 76 N C -1.053 174.364 175.510 -0.155 0.000 1.008 76 N CA 0.596 53.572 53.050 -0.125 0.000 0.742 76 N CB -0.740 37.634 38.487 -0.189 0.000 0.906 76 N HN -0.020 nan 8.380 nan 0.000 0.541 77 S N 0.274 115.895 115.700 -0.133 0.000 2.570 77 S HA 0.744 5.214 4.470 -0.000 0.000 0.286 77 S C -0.681 173.709 174.600 -0.350 0.000 1.099 77 S CA -0.675 57.364 58.200 -0.269 0.000 0.913 77 S CB 2.831 65.869 63.200 -0.270 0.000 1.085 77 S HN 0.337 nan 8.310 nan 0.000 0.480 78 L N 2.401 123.308 121.223 -0.526 0.000 2.401 78 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 78 L C -2.108 174.516 176.870 -0.409 0.000 0.991 78 L CA -0.284 54.352 54.840 -0.340 0.000 0.818 78 L CB 1.179 43.092 42.059 -0.243 0.000 1.321 78 L HN 0.714 nan 8.230 nan 0.000 0.413 79 Y N 4.388 124.875 120.300 0.311 0.000 2.536 79 Y HA 0.732 5.282 4.550 -0.000 0.000 0.347 79 Y C -0.995 175.065 175.900 0.266 0.000 1.000 79 Y CA -0.916 57.354 58.100 0.283 0.000 1.051 79 Y CB 2.068 40.591 38.460 0.106 0.000 1.259 79 Y HN 0.483 nan 8.280 nan 0.000 0.468 80 L N 2.815 124.059 121.223 0.034 0.000 2.406 80 L HA 0.487 4.827 4.340 -0.000 0.000 0.270 80 L C -0.982 175.670 176.870 -0.363 0.000 0.982 80 L CA -0.639 53.978 54.840 -0.371 0.000 0.843 80 L CB 1.513 42.822 42.059 -1.249 0.000 1.225 80 L HN 0.692 nan 8.230 nan 0.000 0.412 81 Q N 4.361 124.018 119.800 -0.239 0.000 2.230 81 Q HA 0.868 5.208 4.340 -0.000 0.000 0.253 81 Q C -1.823 173.938 176.000 -0.397 0.000 0.919 81 Q CA -0.056 55.591 55.803 -0.260 0.000 0.908 81 Q CB 1.329 29.986 28.738 -0.135 0.000 1.245 81 Q HN 0.711 nan 8.270 nan 0.000 0.437 82 L N 2.807 124.057 121.223 0.045 0.000 2.731 82 L HA 0.526 4.866 4.340 -0.000 0.000 0.256 82 L C -1.082 175.827 176.870 0.065 0.000 0.947 82 L CA -0.705 54.181 54.840 0.076 0.000 0.914 82 L CB 2.246 44.321 42.059 0.027 0.000 1.470 82 L HN 0.694 nan 8.230 nan 0.000 0.421 83 R N 0.494 121.044 120.500 0.084 0.000 2.892 83 R HA 0.689 5.029 4.340 -0.000 0.000 0.265 83 R C 0.729 177.074 176.300 0.076 0.000 1.025 83 R CA -0.220 55.919 56.100 0.065 0.000 0.982 83 R CB 1.552 31.881 30.300 0.050 0.000 1.185 83 R HN 0.720 nan 8.270 nan 0.000 0.484 84 A N 1.297 124.157 122.820 0.066 0.000 1.940 84 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 84 A C 1.398 179.031 177.584 0.082 0.000 1.190 84 A CA 2.065 54.148 52.037 0.076 0.000 0.647 84 A CB -0.538 18.501 19.000 0.065 0.000 0.821 84 A HN 0.825 nan 8.150 nan 0.000 0.457 85 E N 0.458 120.700 120.200 0.070 0.000 2.418 85 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 85 E C 0.721 177.375 176.600 0.090 0.000 1.026 85 E CA 0.980 57.420 56.400 0.067 0.000 0.862 85 E CB -0.139 29.588 29.700 0.045 0.000 0.799 85 E HN 0.594 nan 8.360 nan 0.000 0.518 86 D N 0.227 120.704 120.400 0.129 0.000 2.340 86 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 86 D C -0.090 176.358 176.300 0.247 0.000 1.039 86 D CA 0.363 54.497 54.000 0.223 0.000 0.866 86 D CB -0.031 40.946 40.800 0.296 0.000 0.913 86 D HN 0.005 nan 8.370 nan 0.000 0.523 87 T N 1.514 116.163 114.554 0.159 0.000 2.829 87 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 87 T C 0.237 175.009 174.700 0.120 0.000 0.970 87 T CA 0.124 62.309 62.100 0.142 0.000 1.168 87 T CB 0.623 69.556 68.868 0.109 0.000 0.911 87 T HN 0.185 nan 8.240 nan 0.000 0.535 88 A N 3.237 126.141 122.820 0.140 0.000 2.490 88 A HA 0.565 4.885 4.320 -0.000 0.000 0.292 88 A C -1.152 176.453 177.584 0.035 0.000 1.047 88 A CA -0.826 51.224 52.037 0.023 0.000 0.632 88 A CB 0.662 19.575 19.000 -0.145 0.000 1.323 88 A HN 0.536 nan 8.150 nan 0.000 0.448 89 V N 1.219 121.089 119.914 -0.074 0.000 2.432 89 V HA 0.399 4.519 4.120 -0.000 0.000 0.271 89 V C -1.034 174.896 176.094 -0.274 0.000 1.046 89 V CA 0.129 62.341 62.300 -0.145 0.000 0.945 89 V CB 0.232 31.906 31.823 -0.248 0.000 0.992 89 V HN 0.613 nan 8.190 nan 0.000 0.471 90 Y N 4.528 124.709 120.300 -0.197 0.000 2.328 90 Y HA 0.569 5.119 4.550 -0.000 0.000 0.337 90 Y C -0.258 175.632 175.900 -0.016 0.000 1.008 90 Y CA -0.667 57.411 58.100 -0.036 0.000 1.129 90 Y CB 1.103 39.549 38.460 -0.023 0.000 1.185 90 Y HN 0.526 nan 8.280 nan 0.000 0.476 91 Y N 1.905 122.435 120.300 0.383 0.000 2.377 91 Y HA 0.470 5.020 4.550 -0.000 0.000 0.339 91 Y C 0.281 176.243 175.900 0.104 0.000 1.011 91 Y CA -1.393 56.867 58.100 0.267 0.000 1.093 91 Y CB 1.182 39.805 38.460 0.272 0.000 1.201 91 Y HN 0.727 nan 8.280 nan 0.000 0.455 92 c N 3.105 121.660 118.600 -0.075 0.000 2.405 92 c HA 0.938 5.508 4.570 -0.000 0.000 0.365 92 c C -0.045 173.745 174.090 -0.500 0.000 1.233 92 c CA -0.865 55.029 56.329 -0.725 0.000 2.230 92 c CB -0.106 41.595 42.510 -1.349 0.000 2.443 92 c HN 0.796 nan 8.230 nan 0.000 0.556 93 V N 1.727 121.263 119.914 -0.629 0.000 2.971 93 V HA 0.665 4.785 4.120 -0.000 0.000 0.309 93 V C -0.528 175.328 176.094 -0.396 0.000 1.130 93 V CA -0.844 61.053 62.300 -0.672 0.000 0.964 93 V CB 1.547 32.590 31.823 -1.300 0.000 1.029 93 V HN 1.228 nan 8.190 nan 0.000 0.427 94 R N 2.027 122.352 120.500 -0.291 0.000 2.349 94 R HA 0.494 4.833 4.340 -0.000 0.000 0.299 94 R C -0.152 176.122 176.300 -0.043 0.000 1.027 94 R CA -0.367 55.627 56.100 -0.177 0.000 0.958 94 R CB 1.303 31.380 30.300 -0.372 0.000 1.047 94 R HN 0.995 nan 8.270 nan 0.000 0.468 95 E N 1.910 122.150 120.200 0.066 0.000 2.301 95 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 95 E C -0.130 176.523 176.600 0.088 0.000 1.030 95 E CA -0.491 55.965 56.400 0.094 0.000 0.852 95 E CB 1.109 30.867 29.700 0.096 0.000 1.060 95 E HN 0.810 nan 8.360 nan 0.000 0.401 96 G N 3.376 112.197 108.800 0.035 0.000 2.720 96 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.237 96 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.237 96 G C -1.474 173.489 174.900 0.104 0.000 1.239 96 G CA -0.821 44.316 45.100 0.063 0.000 0.847 96 G HN 0.550 nan 8.290 nan 0.000 0.593 97 P HA -0.080 nan 4.420 nan 0.000 0.222 97 P C 1.214 178.478 177.300 -0.060 0.000 1.147 97 P CA 0.777 63.866 63.100 -0.019 0.000 0.790 97 P CB 0.227 31.915 31.700 -0.020 0.000 0.780 98 R N -0.618 119.858 120.500 -0.040 0.000 2.323 98 R HA 0.188 4.528 4.340 -0.000 0.000 0.198 98 R C 1.745 178.008 176.300 -0.062 0.000 0.988 98 R CA 0.436 56.503 56.100 -0.054 0.000 1.041 98 R CB -0.250 30.018 30.300 -0.052 0.000 0.926 98 R HN 0.212 nan 8.270 nan 0.000 0.476 99 A N 0.928 123.716 122.820 -0.053 0.000 2.984 99 A HA 0.301 4.621 4.320 -0.000 0.000 0.212 99 A C 0.132 177.689 177.584 -0.046 0.000 2.164 99 A CA -0.057 51.948 52.037 -0.053 0.000 0.982 99 A CB 0.064 19.040 19.000 -0.040 0.000 1.352 99 A HN 0.149 nan 8.150 nan 0.000 0.491 100 F N 1.043 121.018 119.950 0.041 0.000 2.359 100 F HA 0.252 4.779 4.527 -0.000 0.000 0.370 100 F C 0.370 176.253 175.800 0.138 0.000 1.077 100 F CA -0.668 57.319 58.000 -0.022 0.000 1.136 100 F CB 1.288 40.249 39.000 -0.065 0.000 1.387 100 F HN 0.555 nan 8.300 nan 0.000 0.468 101 D N 2.020 122.524 120.400 0.174 0.000 2.389 101 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 101 D C 0.296 176.671 176.300 0.125 0.000 1.055 101 D CA 0.600 54.686 54.000 0.142 0.000 0.856 101 D CB 0.782 41.595 40.800 0.021 0.000 0.957 101 D HN 0.259 nan 8.370 nan 0.000 0.509 102 I N 0.425 121.021 120.570 0.044 0.000 2.571 102 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 102 I C -1.488 174.622 176.117 -0.012 0.000 1.115 102 I CA -0.772 60.556 61.300 0.047 0.000 1.045 102 I CB 1.682 39.596 38.000 -0.144 0.000 1.238 102 I HN -0.162 nan 8.210 nan 0.000 0.424 103 W N 4.003 125.266 121.300 -0.062 0.000 2.702 103 W HA 0.654 5.314 4.660 -0.000 0.000 0.331 103 W C 0.625 177.151 176.519 0.011 0.000 1.049 103 W CA -0.384 56.927 57.345 -0.057 0.000 1.230 103 W CB 1.776 31.159 29.460 -0.129 0.000 1.408 103 W HN 0.496 nan 8.180 nan 0.000 0.492 104 G N 1.154 110.099 108.800 0.241 0.000 2.651 104 G HA2 0.225 4.185 3.960 -0.000 0.000 0.260 104 G HA3 0.225 4.185 3.960 -0.000 0.000 0.260 104 G C 0.294 175.403 174.900 0.348 0.000 1.216 104 G CA -0.379 44.854 45.100 0.222 0.000 0.913 104 G HN 0.547 nan 8.290 nan 0.000 0.535 105 Q N -0.423 119.518 119.800 0.235 0.000 2.436 105 Q HA 0.334 4.674 4.340 -0.000 0.000 0.209 105 Q C 1.244 177.388 176.000 0.241 0.000 0.965 105 Q CA 0.555 56.494 55.803 0.227 0.000 0.910 105 Q CB -0.358 28.453 28.738 0.123 0.000 0.980 105 Q HN 1.421 nan 8.270 nan 0.000 0.491 106 G N -0.700 108.202 108.800 0.171 0.000 2.721 106 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 106 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 106 G C -0.697 174.153 174.900 -0.083 0.000 1.236 106 G CA -0.444 44.547 45.100 -0.181 0.000 0.786 106 G HN 0.084 nan 8.290 nan 0.000 0.616 107 T N 2.213 116.723 114.554 -0.073 0.000 2.841 107 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 107 T C 0.376 175.066 174.700 -0.017 0.000 0.991 107 T CA -0.256 61.830 62.100 -0.023 0.000 0.966 107 T CB 1.463 70.337 68.868 0.010 0.000 0.962 107 T HN 0.921 nan 8.240 nan 0.000 0.438 108 M N 4.672 124.251 119.600 -0.034 0.000 2.211 108 M HA 0.519 4.999 4.480 -0.000 0.000 0.356 108 M C -1.313 174.982 176.300 -0.008 0.000 1.216 108 M CA -0.041 55.251 55.300 -0.013 0.000 1.134 108 M CB 0.392 32.967 32.600 -0.041 0.000 1.564 108 M HN 0.336 nan 8.290 nan 0.000 0.463 109 V N 4.760 124.705 119.914 0.052 0.000 2.483 109 V HA 0.514 4.634 4.120 -0.000 0.000 0.297 109 V C -0.592 175.522 176.094 0.034 0.000 1.027 109 V CA -0.627 61.679 62.300 0.010 0.000 0.855 109 V CB 1.881 33.685 31.823 -0.032 0.000 0.995 109 V HN 0.905 nan 8.190 nan 0.000 0.424 110 T N 4.374 118.920 114.554 -0.013 0.000 2.791 110 T HA 0.449 4.799 4.350 -0.000 0.000 0.288 110 T C -0.288 174.428 174.700 0.028 0.000 0.999 110 T CA -0.365 61.738 62.100 0.004 0.000 0.952 110 T CB 1.428 70.252 68.868 -0.073 0.000 0.938 110 T HN 0.318 nan 8.240 nan 0.000 0.444 111 V N 3.652 123.606 119.914 0.067 0.000 2.334 111 V HA 0.663 4.783 4.120 -0.000 0.000 0.267 111 V C 0.245 176.407 176.094 0.112 0.000 1.040 111 V CA -0.345 61.999 62.300 0.073 0.000 0.866 111 V CB 0.726 32.592 31.823 0.072 0.000 1.019 111 V HN 0.902 nan 8.190 nan 0.000 0.468 112 S N 2.787 118.565 115.700 0.130 0.000 2.541 112 S HA 0.372 4.842 4.470 -0.000 0.000 0.271 112 S C 0.967 175.648 174.600 0.135 0.000 1.133 112 S CA 0.097 58.405 58.200 0.181 0.000 0.876 112 S CB 2.214 65.642 63.200 0.382 0.000 1.105 112 S HN 0.870 nan 8.310 nan 0.000 0.470 113 S N 2.521 118.276 115.700 0.091 0.000 2.481 113 S HA 0.274 4.744 4.470 -0.000 0.000 0.231 113 S C 0.875 175.507 174.600 0.054 0.000 0.996 113 S CA 0.372 58.605 58.200 0.055 0.000 0.942 113 S CB -0.408 62.806 63.200 0.023 0.000 0.768 113 S HN 1.138 nan 8.310 nan 0.000 0.520 114 A N 2.291 125.153 122.820 0.069 0.000 2.354 114 A HA 0.634 4.954 4.320 -0.000 0.000 0.269 114 A C 0.601 178.277 177.584 0.154 0.000 1.109 114 A CA -0.496 51.554 52.037 0.023 0.000 0.800 114 A CB 0.392 19.251 19.000 -0.235 0.000 1.045 114 A HN 0.534 nan 8.150 nan 0.000 0.489 115 S N 1.186 116.950 115.700 0.107 0.000 2.593 115 S HA 0.397 4.867 4.470 -0.000 0.000 0.269 115 S C 0.507 175.253 174.600 0.243 0.000 1.334 115 S CA -0.030 58.256 58.200 0.143 0.000 1.015 115 S CB 0.788 64.039 63.200 0.085 0.000 0.912 115 S HN 0.915 nan 8.310 nan 0.000 0.541 116 T N 0.447 115.138 114.554 0.227 0.000 2.918 116 T HA 0.289 4.639 4.350 -0.000 0.000 0.302 116 T C -0.439 174.420 174.700 0.264 0.000 1.045 116 T CA -0.359 61.916 62.100 0.292 0.000 1.114 116 T CB 0.052 69.030 68.868 0.183 0.000 0.965 116 T HN 0.707 nan 8.240 nan 0.000 0.540 117 K N 2.672 123.269 120.400 0.330 0.000 2.471 117 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 117 K C 0.074 176.800 176.600 0.210 0.000 0.938 117 K CA -0.818 55.605 56.287 0.226 0.000 0.796 117 K CB 1.241 33.848 32.500 0.179 0.000 1.161 117 K HN 0.767 nan 8.250 nan 0.000 0.425 118 G N 3.901 112.789 108.800 0.148 0.000 2.503 118 G HA2 0.342 4.302 3.960 -0.000 0.000 0.257 118 G HA3 0.342 4.302 3.960 -0.000 0.000 0.257 118 G C -2.486 172.402 174.900 -0.020 0.000 1.214 118 G CA -1.105 44.035 45.100 0.066 0.000 0.839 118 G HN 0.421 nan 8.290 nan 0.000 0.559 119 P HA 0.273 nan 4.420 nan 0.000 0.276 119 P C -0.414 176.811 177.300 -0.127 0.000 1.244 119 P CA -0.481 62.574 63.100 -0.075 0.000 0.801 119 P CB 1.150 32.723 31.700 -0.212 0.000 1.006 120 S N 0.111 115.706 115.700 -0.175 0.000 2.462 120 S HA 0.389 4.859 4.470 -0.000 0.000 0.294 120 S C -0.213 174.005 174.600 -0.638 0.000 1.144 120 S CA -0.631 57.309 58.200 -0.433 0.000 1.088 120 S CB 0.613 63.501 63.200 -0.519 0.000 1.009 120 S HN 0.153 nan 8.310 nan 0.000 0.484 121 V N 4.582 124.122 119.914 -0.623 0.000 2.328 121 V HA 0.453 4.573 4.120 -0.000 0.000 0.278 121 V C -0.802 174.994 176.094 -0.496 0.000 1.021 121 V CA -0.446 61.586 62.300 -0.447 0.000 0.838 121 V CB -0.179 31.497 31.823 -0.245 0.000 0.999 121 V HN 0.764 nan 8.190 nan 0.000 0.447 122 F N 6.318 126.282 119.950 0.024 0.000 2.480 122 F HA 0.598 5.125 4.527 -0.000 0.000 0.329 122 F C -1.947 173.882 175.800 0.048 0.000 1.091 122 F CA -2.671 55.348 58.000 0.033 0.000 0.972 122 F CB 2.212 41.233 39.000 0.035 0.000 1.150 122 F HN 0.298 nan 8.300 nan 0.000 0.467 123 P HA 0.187 nan 4.420 nan 0.000 0.274 123 P C -0.999 176.408 177.300 0.178 0.000 1.231 123 P CA -0.208 63.005 63.100 0.188 0.000 0.790 123 P CB 1.529 33.323 31.700 0.157 0.000 0.951 124 L N 1.924 123.252 121.223 0.175 0.000 2.335 124 L HA 0.411 4.750 4.340 -0.000 0.000 0.268 124 L C 0.742 177.677 176.870 0.110 0.000 1.037 124 L CA -0.871 54.048 54.840 0.132 0.000 0.895 124 L CB 0.792 42.932 42.059 0.135 0.000 1.266 124 L HN 0.381 nan 8.230 nan 0.000 0.439 125 A N 5.462 128.335 122.820 0.089 0.000 2.492 125 A HA 0.435 4.755 4.320 -0.000 0.000 0.254 125 A C -2.068 175.546 177.584 0.050 0.000 1.091 125 A CA -0.950 51.133 52.037 0.077 0.000 0.768 125 A CB -0.425 18.615 19.000 0.067 0.000 1.028 125 A HN 0.369 nan 8.150 nan 0.000 0.498 126 P HA 0.172 nan 4.420 nan 0.000 0.268 126 P C -0.089 177.225 177.300 0.023 0.000 1.205 126 P CA 0.349 63.459 63.100 0.016 0.000 0.771 126 P CB 1.091 32.794 31.700 0.006 0.000 0.858 127 S N 0.054 115.763 115.700 0.014 0.000 2.727 127 S HA 0.276 4.746 4.470 -0.000 0.000 0.278 127 S C 1.101 175.707 174.600 0.009 0.000 1.186 127 S CA 0.133 58.342 58.200 0.015 0.000 0.836 127 S CB 0.541 63.751 63.200 0.016 0.000 1.186 127 S HN 0.386 nan 8.310 nan 0.000 0.499 128 S N 0.175 115.881 115.700 0.009 0.000 2.507 128 S HA 0.041 4.511 4.470 -0.000 0.000 0.235 128 S C 1.040 175.642 174.600 0.004 0.000 0.988 128 S CA 0.824 59.028 58.200 0.006 0.000 0.944 128 S CB -0.625 62.580 63.200 0.007 0.000 0.762 128 S HN 0.667 nan 8.310 nan 0.000 0.526 129 K N 1.093 121.496 120.400 0.005 0.000 2.374 129 K HA 0.179 4.499 4.320 -0.000 0.000 0.196 129 K C 0.563 177.165 176.600 0.002 0.000 1.023 129 K CA 0.530 56.819 56.287 0.003 0.000 1.103 129 K CB 0.377 32.879 32.500 0.003 0.000 0.848 129 K HN 0.555 nan 8.250 nan 0.000 0.528 130 S N -0.364 115.337 115.700 0.001 0.000 2.741 130 S HA 0.164 4.634 4.470 -0.000 0.000 0.247 130 S C -0.017 174.577 174.600 -0.010 0.000 1.050 130 S CA -0.694 57.505 58.200 -0.003 0.000 1.025 130 S CB 0.690 63.888 63.200 -0.004 0.000 0.897 130 S HN -0.150 nan 8.310 nan 0.000 0.508 131 T N 1.837 116.387 114.554 -0.006 0.000 2.824 131 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 131 T C -0.907 173.790 174.700 -0.005 0.000 0.993 131 T CA -0.490 61.605 62.100 -0.008 0.000 0.967 131 T CB 1.779 70.644 68.868 -0.004 0.000 0.960 131 T HN 0.166 nan 8.240 nan 0.000 0.441 132 S N 1.872 117.568 115.700 -0.007 0.000 2.672 132 S HA 0.651 5.121 4.470 -0.000 0.000 0.291 132 S C 0.808 175.405 174.600 -0.005 0.000 1.145 132 S CA 0.418 58.616 58.200 -0.004 0.000 1.013 132 S CB 0.456 63.655 63.200 -0.002 0.000 1.017 132 S HN 1.270 nan 8.310 nan 0.000 0.487 133 G N 4.203 113.002 108.800 -0.003 0.000 2.651 133 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.315 133 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.315 133 G C 0.612 175.510 174.900 -0.004 0.000 1.258 133 G CA 0.208 45.306 45.100 -0.002 0.000 1.002 133 G HN 1.429 nan 8.290 nan 0.000 0.551 138 A N 1.605 124.391 122.820 -0.056 0.000 2.355 138 A HA 1.002 5.322 4.320 -0.000 0.000 0.324 138 A C 0.164 177.686 177.584 -0.103 0.000 1.117 138 A CA -0.586 51.415 52.037 -0.060 0.000 0.785 138 A CB 1.356 20.328 19.000 -0.047 0.000 1.254 138 A HN 1.905 nan 8.150 nan 0.000 0.453 139 A N 1.433 124.205 122.820 -0.080 0.000 2.292 139 A HA 0.722 5.042 4.320 -0.000 0.000 0.319 139 A C -0.372 177.153 177.584 -0.100 0.000 1.206 139 A CA -0.360 51.618 52.037 -0.099 0.000 0.835 139 A CB 0.059 19.035 19.000 -0.039 0.000 1.164 139 A HN 1.839 nan 8.150 nan 0.000 0.505 140 L N 0.259 121.381 121.223 -0.169 0.000 2.341 140 L HA 1.107 5.447 4.340 -0.000 0.000 0.254 140 L C 0.101 176.923 176.870 -0.081 0.000 1.040 140 L CA -0.140 54.637 54.840 -0.105 0.000 0.837 140 L CB 1.591 43.565 42.059 -0.141 0.000 1.425 140 L HN 1.247 nan 8.230 nan 0.000 0.414 141 G N -1.395 107.490 108.800 0.141 0.000 2.340 141 G HA2 0.494 4.454 3.960 -0.000 0.000 0.299 141 G HA3 0.494 4.454 3.960 -0.000 0.000 0.299 141 G C -2.013 173.168 174.900 0.469 0.000 1.291 141 G CA -0.327 45.015 45.100 0.403 0.000 0.841 141 G HN 0.827 nan 8.290 nan 0.000 0.500 142 c N -0.366 118.501 118.600 0.445 0.000 2.455 142 c HA 0.733 5.303 4.570 -0.000 0.000 0.320 142 c C -0.260 173.945 174.090 0.192 0.000 1.226 142 c CA -0.579 55.886 56.329 0.227 0.000 1.569 142 c CB 0.732 43.272 42.510 0.050 0.000 2.200 142 c HN 0.787 nan 8.230 nan 0.000 0.491 143 L N 4.290 125.619 121.223 0.177 0.000 2.264 143 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 143 L C -0.509 176.432 176.870 0.120 0.000 1.044 143 L CA 0.231 55.178 54.840 0.179 0.000 0.807 143 L CB 0.989 43.192 42.059 0.240 0.000 1.192 143 L HN 0.534 nan 8.230 nan 0.000 0.425 144 V N 5.836 125.813 119.914 0.105 0.000 2.277 144 V HA 0.417 4.537 4.120 -0.000 0.000 0.269 144 V C 0.092 176.287 176.094 0.169 0.000 1.036 144 V CA -0.637 61.687 62.300 0.041 0.000 0.821 144 V CB 0.643 32.452 31.823 -0.024 0.000 1.052 144 V HN 0.746 nan 8.190 nan 0.000 0.462 145 K N 3.071 123.541 120.400 0.116 0.000 2.221 145 K HA 0.459 4.779 4.320 -0.000 0.000 0.258 145 K C -0.709 175.995 176.600 0.174 0.000 0.944 145 K CA -0.496 55.903 56.287 0.186 0.000 0.823 145 K CB 0.957 33.608 32.500 0.253 0.000 1.113 145 K HN 0.646 nan 8.250 nan 0.000 0.431 146 D N 2.586 123.071 120.400 0.143 0.000 2.990 146 D HA -0.224 4.416 4.640 -0.000 0.000 0.245 146 D C -1.269 175.106 176.300 0.126 0.000 1.120 146 D CA 1.206 55.253 54.000 0.079 0.000 0.838 146 D CB -1.346 39.501 40.800 0.078 0.000 1.000 146 D HN 0.507 nan 8.370 nan 0.000 0.420 147 Y N -1.273 119.057 120.300 0.051 0.000 2.570 147 Y HA 0.818 5.368 4.550 -0.000 0.000 0.345 147 Y C -1.172 174.876 175.900 0.247 0.000 1.014 147 Y CA -1.790 56.304 58.100 -0.010 0.000 1.063 147 Y CB 1.691 39.958 38.460 -0.322 0.000 1.272 147 Y HN -0.004 nan 8.280 nan 0.000 0.477 148 F N 3.809 123.900 119.950 0.234 0.000 2.635 148 F HA 0.680 5.207 4.527 -0.000 0.000 0.314 148 F C -3.084 172.968 175.800 0.419 0.000 1.119 148 F CA -2.059 56.126 58.000 0.308 0.000 1.000 148 F CB 2.419 41.510 39.000 0.152 0.000 1.278 148 F HN 0.462 nan 8.300 nan 0.000 0.446 149 P HA 0.279 nan 4.420 nan 0.000 0.325 149 P C -0.972 176.338 177.300 0.015 0.000 1.298 149 P CA -0.249 62.401 63.100 -0.750 0.000 0.771 149 P CB 1.238 32.370 31.700 -0.946 0.000 1.389 150 E N -0.053 120.046 120.200 -0.170 0.000 2.392 150 E HA 0.226 4.576 4.350 -0.000 0.000 0.259 150 E C -1.846 174.723 176.600 -0.052 0.000 1.108 150 E CA -0.904 55.438 56.400 -0.097 0.000 0.916 150 E CB -0.419 29.092 29.700 -0.315 0.000 0.989 150 E HN 0.408 nan 8.360 nan 0.000 0.432 151 P HA 0.345 nan 4.420 nan 0.000 0.288 151 P C -0.971 176.348 177.300 0.033 0.000 1.297 151 P CA -0.693 62.409 63.100 0.003 0.000 0.864 151 P CB 1.161 32.843 31.700 -0.030 0.000 1.237 152 V N 0.109 119.989 119.914 -0.058 0.000 2.656 152 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 152 V C -0.133 175.899 176.094 -0.105 0.000 1.051 152 V CA -0.339 61.859 62.300 -0.169 0.000 0.893 152 V CB 2.044 33.533 31.823 -0.557 0.000 0.999 152 V HN 0.847 nan 8.190 nan 0.000 0.426 153 T N 2.886 117.385 114.554 -0.091 0.000 2.859 153 T HA 0.862 5.212 4.350 -0.000 0.000 0.281 153 T C -0.596 174.052 174.700 -0.087 0.000 1.005 153 T CA -0.566 61.495 62.100 -0.065 0.000 1.025 153 T CB 1.765 70.605 68.868 -0.047 0.000 0.977 153 T HN 0.376 nan 8.240 nan 0.000 0.458 163 S N -0.295 115.432 115.700 0.044 0.000 3.581 163 S HA -0.182 4.287 4.470 -0.000 0.000 0.354 163 S C 1.368 175.990 174.600 0.037 0.000 1.059 163 S CA 1.734 59.947 58.200 0.021 0.000 1.060 163 S CB -1.392 61.815 63.200 0.012 0.000 0.908 163 S HN 1.096 nan 8.310 nan 0.000 0.475 164 G N -0.268 108.569 108.800 0.062 0.000 2.268 164 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.240 164 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.240 164 G C 1.018 175.964 174.900 0.076 0.000 1.010 164 G CA 0.932 46.071 45.100 0.065 0.000 0.618 164 G HN 1.688 nan 8.290 nan 0.000 0.516 165 A N -0.388 122.480 122.820 0.080 0.000 1.908 165 A HA 0.400 4.720 4.320 -0.000 0.000 0.218 165 A C 1.415 179.052 177.584 0.088 0.000 1.181 165 A CA 1.886 53.966 52.037 0.072 0.000 0.627 165 A CB -0.152 18.887 19.000 0.064 0.000 0.818 165 A HN 1.445 nan 8.150 nan 0.000 0.445 166 L N 0.833 122.139 121.223 0.139 0.000 2.257 166 L HA 0.467 4.807 4.340 -0.000 0.000 0.290 166 L C 0.894 177.832 176.870 0.113 0.000 1.044 166 L CA 1.131 56.053 54.840 0.136 0.000 0.810 166 L CB 1.230 43.418 42.059 0.216 0.000 1.193 166 L HN 0.344 nan 8.230 nan 0.000 0.425 167 T N -1.305 113.274 114.554 0.041 0.000 3.010 167 T HA 0.237 4.587 4.350 -0.000 0.000 0.253 167 T C 0.666 175.335 174.700 -0.052 0.000 0.939 167 T CA 0.074 62.184 62.100 0.017 0.000 0.910 167 T CB -0.121 68.761 68.868 0.024 0.000 1.226 167 T HN 0.432 nan 8.240 nan 0.000 0.508 168 S N 1.537 117.200 115.700 -0.062 0.000 2.528 168 S HA 0.613 5.083 4.470 -0.000 0.000 0.277 168 S C 0.864 175.362 174.600 -0.170 0.000 1.297 168 S CA 0.346 58.487 58.200 -0.098 0.000 1.052 168 S CB 0.343 63.504 63.200 -0.065 0.000 0.917 168 S HN 1.210 nan 8.310 nan 0.000 0.492 172 H N 2.074 121.063 119.070 -0.135 0.000 2.860 172 H HA 0.547 5.103 4.556 -0.000 0.000 0.312 172 H C -0.372 174.810 175.328 -0.242 0.000 0.995 172 H CA -0.384 55.507 56.048 -0.261 0.000 1.311 172 H CB 2.089 31.623 29.762 -0.380 0.000 1.478 172 H HN 0.586 nan 8.280 nan 0.000 0.508 173 T N 5.200 119.722 114.554 -0.054 0.000 2.743 173 T HA 0.308 4.658 4.350 -0.000 0.000 0.292 173 T C 0.403 175.066 174.700 -0.061 0.000 0.972 173 T CA -0.410 61.723 62.100 0.056 0.000 0.967 173 T CB 0.060 69.000 68.868 0.120 0.000 0.926 173 T HN 0.178 nan 8.240 nan 0.000 0.459 174 F N 3.650 123.671 119.950 0.119 0.000 2.382 174 F HA 0.394 4.921 4.527 -0.000 0.000 0.331 174 F C -1.658 174.193 175.800 0.086 0.000 1.121 174 F CA -2.457 55.595 58.000 0.087 0.000 1.183 174 F CB 0.132 39.180 39.000 0.080 0.000 1.207 174 F HN 0.328 nan 8.300 nan 0.000 0.555 175 P HA 0.136 nan 4.420 nan 0.000 0.268 175 P C -0.889 176.528 177.300 0.195 0.000 1.204 175 P CA -0.289 62.912 63.100 0.169 0.000 0.768 175 P CB 0.460 32.242 31.700 0.136 0.000 0.842 176 A N 3.089 126.011 122.820 0.169 0.000 2.531 176 A HA 0.363 4.683 4.320 -0.000 0.000 0.236 176 A C 0.322 178.036 177.584 0.215 0.000 1.062 176 A CA -0.044 52.116 52.037 0.204 0.000 0.760 176 A CB -0.348 18.735 19.000 0.138 0.000 0.995 176 A HN 0.466 nan 8.150 nan 0.000 0.501 177 V N 0.888 120.927 119.914 0.208 0.000 2.667 177 V HA 0.700 4.820 4.120 -0.000 0.000 0.308 177 V C -0.211 175.969 176.094 0.142 0.000 1.048 177 V CA -1.184 61.214 62.300 0.163 0.000 0.928 177 V CB 1.334 33.212 31.823 0.091 0.000 1.004 177 V HN 0.801 nan 8.190 nan 0.000 0.444 178 L N 3.383 124.641 121.223 0.059 0.000 2.290 178 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 178 L C 0.390 177.200 176.870 -0.099 0.000 1.078 178 L CA 0.659 55.419 54.840 -0.134 0.000 0.815 178 L CB 0.874 42.834 42.059 -0.165 0.000 1.162 178 L HN 0.927 nan 8.230 nan 0.000 0.435 179 Q N 1.478 121.199 119.800 -0.133 0.000 2.177 179 Q HA 0.411 4.751 4.340 -0.000 0.000 0.183 179 Q C 0.071 176.014 176.000 -0.095 0.000 1.040 179 Q CA -0.733 55.019 55.803 -0.085 0.000 1.089 179 Q CB 0.878 29.576 28.738 -0.067 0.000 1.130 179 Q HN 0.736 nan 8.270 nan 0.000 0.575 183 G N 1.651 110.344 108.800 -0.179 0.000 2.159 183 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 183 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 183 G C -0.087 174.607 174.900 -0.343 0.000 0.977 183 G CA 0.431 45.379 45.100 -0.254 0.000 0.652 183 G HN 0.695 nan 8.290 nan 0.000 0.531 184 L N -0.526 120.536 121.223 -0.268 0.000 2.375 184 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 184 L C 0.652 177.315 176.870 -0.345 0.000 1.058 184 L CA -1.454 53.243 54.840 -0.239 0.000 0.803 184 L CB 0.773 42.767 42.059 -0.109 0.000 1.212 184 L HN 0.095 nan 8.230 nan 0.000 0.451 185 Y N -0.053 120.064 120.300 -0.306 0.000 2.335 185 Y HA 0.379 4.929 4.550 -0.000 0.000 0.323 185 Y C 0.492 176.081 175.900 -0.519 0.000 1.224 185 Y CA 0.086 57.883 58.100 -0.506 0.000 1.241 185 Y CB 1.828 39.764 38.460 -0.873 0.000 1.235 185 Y HN 0.424 nan 8.280 nan 0.000 0.492 186 S N 3.160 118.854 115.700 -0.011 0.000 2.549 186 S HA 0.772 5.241 4.470 -0.000 0.000 0.280 186 S C -1.725 173.021 174.600 0.245 0.000 1.109 186 S CA -0.749 57.539 58.200 0.147 0.000 0.905 186 S CB 1.011 64.273 63.200 0.104 0.000 1.081 186 S HN 0.638 nan 8.310 nan 0.000 0.477 187 L N 2.689 124.095 121.223 0.306 0.000 2.506 187 L HA 0.851 5.191 4.340 -0.000 0.000 0.257 187 L C -1.398 175.606 176.870 0.222 0.000 0.964 187 L CA -0.363 54.641 54.840 0.272 0.000 0.836 187 L CB 2.011 44.265 42.059 0.325 0.000 1.384 187 L HN 0.774 nan 8.230 nan 0.000 0.410 188 S N 1.589 117.431 115.700 0.237 0.000 2.548 188 S HA 0.709 5.179 4.470 -0.000 0.000 0.286 188 S C -0.906 173.944 174.600 0.417 0.000 1.098 188 S CA -0.625 57.722 58.200 0.245 0.000 0.930 188 S CB 1.853 65.130 63.200 0.128 0.000 1.070 188 S HN 0.726 nan 8.310 nan 0.000 0.480 189 S N 1.371 117.307 115.700 0.394 0.000 2.519 189 S HA 0.727 5.197 4.470 -0.000 0.000 0.309 189 S C -0.506 174.404 174.600 0.516 0.000 1.100 189 S CA -0.509 57.984 58.200 0.488 0.000 1.059 189 S CB 0.468 63.962 63.200 0.490 0.000 1.008 189 S HN 1.552 nan 8.310 nan 0.000 0.478 190 V N 2.689 122.834 119.914 0.385 0.000 2.864 190 V HA 0.973 5.093 4.120 -0.000 0.000 0.314 190 V C -0.422 175.558 176.094 -0.190 0.000 1.073 190 V CA -0.747 61.637 62.300 0.141 0.000 0.956 190 V CB 1.420 33.376 31.823 0.222 0.000 1.023 190 V HN 0.690 nan 8.190 nan 0.000 0.435 191 V N 2.676 122.301 119.914 -0.480 0.000 2.962 191 V HA 0.881 5.001 4.120 -0.000 0.000 0.313 191 V C -0.030 175.814 176.094 -0.416 0.000 1.099 191 V CA 0.421 62.366 62.300 -0.592 0.000 0.971 191 V CB 2.683 33.891 31.823 -1.025 0.000 1.028 191 V HN 1.401 nan 8.190 nan 0.000 0.430 192 T N 3.273 117.627 114.554 -0.332 0.000 2.797 192 T HA 0.812 5.162 4.350 -0.000 0.000 0.279 192 T C -0.547 174.006 174.700 -0.245 0.000 0.991 192 T CA -0.336 61.620 62.100 -0.240 0.000 0.979 192 T CB 1.257 70.038 68.868 -0.145 0.000 0.943 192 T HN 1.501 nan 8.240 nan 0.000 0.444 193 V N -0.956 118.824 119.914 -0.224 0.000 3.130 193 V HA 0.818 4.938 4.120 -0.000 0.000 0.310 193 V C -3.256 172.790 176.094 -0.081 0.000 1.158 193 V CA -3.379 58.818 62.300 -0.171 0.000 1.029 193 V CB 1.637 33.287 31.823 -0.288 0.000 1.057 193 V HN 0.625 nan 8.190 nan 0.000 0.436 194 P HA 0.252 nan 4.420 nan 0.000 0.267 194 P C 0.879 178.187 177.300 0.015 0.000 1.209 194 P CA 0.409 63.509 63.100 -0.000 0.000 0.763 194 P CB 0.999 32.710 31.700 0.019 0.000 0.816 195 S N 2.517 118.220 115.700 0.005 0.000 2.380 195 S HA -0.215 4.254 4.470 -0.000 0.000 0.229 195 S C 2.010 176.629 174.600 0.032 0.000 1.043 195 S CA 2.124 60.333 58.200 0.015 0.000 1.038 195 S CB -0.865 62.339 63.200 0.007 0.000 0.872 195 S HN 0.721 nan 8.310 nan 0.000 0.456 196 S N 1.938 117.654 115.700 0.027 0.000 2.392 196 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 196 S C 1.854 176.478 174.600 0.041 0.000 1.041 196 S CA 1.701 59.918 58.200 0.028 0.000 1.026 196 S CB -0.742 62.471 63.200 0.021 0.000 0.845 196 S HN 0.660 nan 8.310 nan 0.000 0.465 197 S N 1.131 116.870 115.700 0.064 0.000 2.562 197 S HA 0.260 4.730 4.470 -0.000 0.000 0.221 197 S C 1.725 176.396 174.600 0.118 0.000 0.975 197 S CA 0.138 58.389 58.200 0.084 0.000 0.918 197 S CB -0.689 62.588 63.200 0.127 0.000 0.772 197 S HN 0.519 nan 8.310 nan 0.000 0.531 198 L N 1.142 122.441 121.223 0.127 0.000 2.042 198 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 198 L C 2.821 179.753 176.870 0.104 0.000 1.076 198 L CA 1.558 56.491 54.840 0.155 0.000 0.749 198 L CB -1.025 41.095 42.059 0.102 0.000 0.893 198 L HN 0.587 nan 8.230 nan 0.000 0.432 199 G N -1.659 107.177 108.800 0.060 0.000 2.464 199 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 199 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 199 G C 0.925 175.834 174.900 0.015 0.000 1.138 199 G CA 0.794 45.916 45.100 0.037 0.000 0.793 199 G HN 0.377 nan 8.290 nan 0.000 0.539 206 Y N 3.585 123.956 120.300 0.119 0.000 2.328 206 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 206 Y C 0.150 176.205 175.900 0.259 0.000 0.958 206 Y CA -1.033 57.195 58.100 0.214 0.000 1.167 206 Y CB 1.087 39.674 38.460 0.212 0.000 1.151 206 Y HN 0.464 nan 8.280 nan 0.000 0.470 207 I N 3.765 124.567 120.570 0.387 0.000 2.509 207 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 207 I C -0.567 175.480 176.117 -0.117 0.000 1.020 207 I CA -0.946 60.437 61.300 0.138 0.000 1.088 207 I CB 1.512 39.541 38.000 0.047 0.000 1.267 207 I HN 0.648 nan 8.210 nan 0.000 0.430 208 c N 2.707 120.992 118.600 -0.525 0.000 2.341 208 c HA 0.603 5.173 4.570 -0.000 0.000 0.338 208 c C -0.280 173.517 174.090 -0.488 0.000 1.257 208 c CA -0.828 54.904 56.329 -0.995 0.000 1.883 208 c CB -0.143 41.475 42.510 -1.488 0.000 2.334 208 c HN 0.807 nan 8.230 nan 0.000 0.524 209 N N 2.091 120.538 118.700 -0.421 0.000 2.546 209 N HA 0.500 5.240 4.740 -0.000 0.000 0.238 209 N C -0.889 174.485 175.510 -0.226 0.000 0.984 209 N CA -0.370 52.535 53.050 -0.241 0.000 0.935 209 N CB 1.580 39.971 38.487 -0.160 0.000 1.122 209 N HN 0.648 nan 8.380 nan 0.000 0.510 210 V N 2.290 122.085 119.914 -0.198 0.000 2.407 210 V HA 0.327 4.447 4.120 -0.000 0.000 0.278 210 V C -0.137 175.882 176.094 -0.126 0.000 1.037 210 V CA -0.612 61.584 62.300 -0.174 0.000 0.900 210 V CB 1.054 32.764 31.823 -0.189 0.000 0.983 210 V HN 0.632 nan 8.190 nan 0.000 0.459 211 N N 2.609 121.245 118.700 -0.108 0.000 2.372 211 N HA 0.324 5.064 4.740 -0.000 0.000 0.285 211 N C -0.948 174.538 175.510 -0.040 0.000 1.008 211 N CA -0.443 52.565 53.050 -0.071 0.000 0.880 211 N CB 1.083 39.530 38.487 -0.067 0.000 1.239 211 N HN 0.795 nan 8.380 nan 0.000 0.484 212 H N 3.576 122.560 119.070 -0.144 0.000 2.791 212 H HA 0.223 4.779 4.556 -0.000 0.000 0.272 212 H C 0.295 175.569 175.328 -0.090 0.000 1.188 212 H CA -0.264 55.697 56.048 -0.146 0.000 1.436 212 H CB 0.790 30.452 29.762 -0.167 0.000 1.467 212 H HN 0.563 nan 8.280 nan 0.000 0.500 213 K N 2.914 123.161 120.400 -0.255 0.000 2.032 213 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 213 K C -0.973 175.456 176.600 -0.286 0.000 1.048 213 K CA 1.538 57.694 56.287 -0.218 0.000 0.927 213 K CB -0.622 31.781 32.500 -0.161 0.000 0.712 213 K HN 0.450 nan 8.250 nan 0.000 0.441 214 P HA -0.168 nan 4.420 nan 0.000 0.217 214 P C 0.982 178.152 177.300 -0.217 0.000 1.148 214 P CA 1.591 64.476 63.100 -0.358 0.000 0.828 214 P CB 0.073 31.489 31.700 -0.473 0.000 0.783 215 S N -3.654 111.925 115.700 -0.202 0.000 2.578 215 S HA 0.189 4.659 4.470 -0.000 0.000 0.231 215 S C 0.446 175.058 174.600 0.020 0.000 0.994 215 S CA -0.364 57.856 58.200 0.033 0.000 0.956 215 S CB -0.989 62.363 63.200 0.253 0.000 0.870 215 S HN -0.072 nan 8.310 nan 0.000 0.494 216 N N 1.302 119.978 118.700 -0.040 0.000 2.725 216 N HA -0.123 4.617 4.740 -0.000 0.000 0.251 216 N C -1.193 174.316 175.510 -0.001 0.000 1.031 216 N CA 1.259 54.292 53.050 -0.027 0.000 0.720 216 N CB -1.738 36.736 38.487 -0.022 0.000 0.930 216 N HN 0.524 nan 8.380 nan 0.000 0.543 217 T N 0.609 115.175 114.554 0.021 0.000 2.756 217 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 217 T C 0.289 174.981 174.700 -0.013 0.000 0.985 217 T CA -0.462 61.648 62.100 0.018 0.000 0.955 217 T CB 1.520 70.418 68.868 0.051 0.000 0.930 217 T HN 0.085 nan 8.240 nan 0.000 0.451 218 K N 3.074 123.455 120.400 -0.032 0.000 2.483 218 K HA 0.622 4.942 4.320 -0.000 0.000 0.256 218 K C -1.308 175.257 176.600 -0.059 0.000 0.961 218 K CA -0.494 55.764 56.287 -0.049 0.000 0.873 218 K CB 1.159 33.633 32.500 -0.042 0.000 1.107 218 K HN 0.340 nan 8.250 nan 0.000 0.432 219 V N 3.008 122.874 119.914 -0.081 0.000 2.604 219 V HA 0.330 4.450 4.120 -0.000 0.000 0.305 219 V C -1.039 174.991 176.094 -0.105 0.000 1.043 219 V CA -0.795 61.452 62.300 -0.090 0.000 0.888 219 V CB 2.051 33.808 31.823 -0.109 0.000 0.995 219 V HN 0.692 nan 8.190 nan 0.000 0.429 220 D N 3.293 123.641 120.400 -0.088 0.000 2.438 220 D HA 0.317 4.957 4.640 -0.000 0.000 0.257 220 D C -0.342 175.911 176.300 -0.077 0.000 1.148 220 D CA -0.468 53.476 54.000 -0.093 0.000 0.902 220 D CB 1.422 42.183 40.800 -0.065 0.000 1.062 220 D HN 0.341 nan 8.370 nan 0.000 0.518 221 K N 1.605 121.944 120.400 -0.101 0.000 2.227 221 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 221 K C 0.040 176.628 176.600 -0.019 0.000 1.041 221 K CA -0.559 55.695 56.287 -0.054 0.000 0.905 221 K CB 1.140 33.606 32.500 -0.057 0.000 1.068 221 K HN 0.076 nan 8.250 nan 0.000 0.470 226 E N 4.649 124.931 120.200 0.136 0.000 2.183 226 E HA 0.551 4.901 4.350 -0.000 0.000 0.271 226 E C -2.585 174.072 176.600 0.097 0.000 0.919 226 E CA -1.744 54.722 56.400 0.111 0.000 0.781 226 E CB 2.645 32.394 29.700 0.081 0.000 1.140 226 E HN 0.381 nan 8.360 nan 0.000 0.402 227 P HA -0.044 nan 4.420 nan 0.000 0.274 227 P C -0.120 177.211 177.300 0.052 0.000 1.264 227 P CA -0.241 62.902 63.100 0.072 0.000 0.795 227 P CB 0.439 32.182 31.700 0.073 0.000 1.064 228 K N 0.000 120.425 120.400 0.041 0.000 2.780 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 228 K CA 0.000 56.306 56.287 0.031 0.000 0.838 228 K CB 0.000 32.516 32.500 0.027 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543