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 3lrs_1_A DATA FIRST_RESID 1 DATA SEQUENCE QEQLVESGGG VVQPGGSLRL ScLASGFTFH KYGMHWVRQA PGKGLEWVAL DATA SEQUENCE IDDGMRKYHS DSMWGRVTIS RDNSKNTLYL QLKVEDTAMF FcAREAGGPM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPSSKS XXGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEP 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 0.000 176.064 176.000 0.106 0.000 1.003 1 Q CA 0.000 55.843 55.803 0.068 0.000 1.022 1 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 2 E N 2.023 122.292 120.200 0.116 0.000 2.463 2 E HA -0.013 4.337 4.350 -0.000 0.000 0.248 2 E C -0.627 176.053 176.600 0.134 0.000 1.106 2 E CA 0.429 56.931 56.400 0.169 0.000 0.946 2 E CB 0.283 29.978 29.700 -0.007 0.000 0.971 2 E HN 0.181 nan 8.360 nan 0.000 0.478 3 Q N 3.672 123.608 119.800 0.227 0.000 2.379 3 Q HA 0.506 4.846 4.340 -0.000 0.000 0.278 3 Q C -1.815 174.294 176.000 0.182 0.000 1.068 3 Q CA -0.753 55.141 55.803 0.153 0.000 0.816 3 Q CB 1.478 30.276 28.738 0.100 0.000 1.387 3 Q HN 0.514 nan 8.270 nan 0.000 0.413 4 L N 2.806 124.103 121.223 0.124 0.000 2.410 4 L HA 0.668 5.008 4.340 -0.000 0.000 0.270 4 L C -0.879 176.038 176.870 0.079 0.000 0.983 4 L CA -1.131 53.764 54.840 0.093 0.000 0.822 4 L CB 2.186 44.287 42.059 0.071 0.000 1.285 4 L HN 0.522 nan 8.230 nan 0.000 0.409 5 V N -0.627 119.316 119.914 0.049 0.000 2.407 5 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 5 V C -0.348 175.789 176.094 0.072 0.000 1.018 5 V CA -0.604 61.735 62.300 0.064 0.000 0.842 5 V CB 1.412 33.263 31.823 0.047 0.000 0.996 5 V HN 0.717 nan 8.190 nan 0.000 0.426 6 E N 3.599 123.871 120.200 0.120 0.000 2.373 6 E HA 0.724 5.074 4.350 -0.000 0.000 0.263 6 E C 0.260 176.941 176.600 0.134 0.000 1.073 6 E CA 0.205 56.713 56.400 0.180 0.000 0.894 6 E CB 1.347 31.203 29.700 0.259 0.000 1.008 6 E HN 1.194 nan 8.360 nan 0.000 0.420 7 S N -0.551 115.234 115.700 0.142 0.000 2.587 7 S HA 0.689 5.159 4.470 -0.000 0.000 0.269 7 S C 0.363 175.011 174.600 0.081 0.000 1.154 7 S CA -0.454 57.802 58.200 0.093 0.000 0.824 7 S CB 1.529 64.772 63.200 0.071 0.000 1.118 7 S HN 0.991 nan 8.310 nan 0.000 0.462 8 G N -0.393 108.437 108.800 0.050 0.000 2.192 8 G HA2 0.160 4.120 3.960 -0.000 0.000 0.193 8 G HA3 0.160 4.120 3.960 -0.000 0.000 0.193 8 G C 0.590 175.489 174.900 -0.002 0.000 0.999 8 G CA 0.132 45.246 45.100 0.024 0.000 0.659 8 G HN 1.480 nan 8.290 nan 0.000 0.503 9 G N -0.740 108.069 108.800 0.015 0.000 2.525 9 G HA2 0.893 4.853 3.960 -0.000 0.000 0.287 9 G HA3 0.893 4.853 3.960 -0.000 0.000 0.287 9 G C 0.660 175.579 174.900 0.032 0.000 1.350 9 G CA 0.749 45.860 45.100 0.019 0.000 1.039 9 G HN 1.837 nan 8.290 nan 0.000 0.513 10 G N -2.864 105.965 108.800 0.048 0.000 2.315 10 G HA2 0.324 4.284 3.960 -0.000 0.000 0.296 10 G HA3 0.324 4.284 3.960 -0.000 0.000 0.296 10 G C -1.229 173.717 174.900 0.078 0.000 1.289 10 G CA -0.196 44.939 45.100 0.059 0.000 0.996 10 G HN 1.177 nan 8.290 nan 0.000 0.487 11 V N 0.617 120.590 119.914 0.098 0.000 2.509 11 V HA 0.685 4.805 4.120 -0.000 0.000 0.284 11 V C 0.855 176.998 176.094 0.083 0.000 1.047 11 V CA 0.335 62.715 62.300 0.133 0.000 0.952 11 V CB 0.737 32.693 31.823 0.222 0.000 0.988 11 V HN 1.712 nan 8.190 nan 0.000 0.469 12 V N 2.046 121.997 119.914 0.062 0.000 3.206 12 V HA 0.652 4.772 4.120 -0.000 0.000 0.305 12 V C -1.109 174.986 176.094 0.001 0.000 1.257 12 V CA -1.010 61.303 62.300 0.022 0.000 1.057 12 V CB 2.293 34.119 31.823 0.005 0.000 1.075 12 V HN 0.645 nan 8.190 nan 0.000 0.443 13 Q N 1.086 120.878 119.800 -0.014 0.000 2.230 13 Q HA 0.537 4.877 4.340 -0.000 0.000 0.253 13 Q C -2.695 173.287 176.000 -0.030 0.000 0.919 13 Q CA -1.973 53.811 55.803 -0.031 0.000 0.908 13 Q CB 1.698 30.418 28.738 -0.030 0.000 1.245 13 Q HN 0.593 nan 8.270 nan 0.000 0.437 14 P HA 0.028 nan 4.420 nan 0.000 0.266 14 P C 0.684 177.967 177.300 -0.029 0.000 1.195 14 P CA 0.821 63.902 63.100 -0.031 0.000 0.768 14 P CB 0.446 32.123 31.700 -0.039 0.000 0.838 15 G N 1.384 110.169 108.800 -0.024 0.000 2.267 15 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 15 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 15 G C 0.656 175.540 174.900 -0.026 0.000 0.998 15 G CA 0.012 45.097 45.100 -0.025 0.000 0.620 15 G HN 0.907 nan 8.290 nan 0.000 0.529 16 G N -0.285 108.498 108.800 -0.027 0.000 2.599 16 G HA2 0.535 4.494 3.960 -0.000 0.000 0.264 16 G HA3 0.535 4.494 3.960 -0.000 0.000 0.264 16 G C 0.036 174.914 174.900 -0.036 0.000 1.200 16 G CA 0.849 45.932 45.100 -0.030 0.000 0.896 16 G HN 0.790 nan 8.290 nan 0.000 0.536 17 S N -1.314 114.361 115.700 -0.041 0.000 2.593 17 S HA 0.690 5.159 4.470 -0.000 0.000 0.297 17 S C -0.999 173.563 174.600 -0.064 0.000 1.112 17 S CA -0.445 57.723 58.200 -0.053 0.000 1.043 17 S CB 1.307 64.477 63.200 -0.050 0.000 1.054 17 S HN 0.575 nan 8.310 nan 0.000 0.516 18 L N 2.881 124.051 121.223 -0.090 0.000 2.466 18 L HA 0.652 4.991 4.340 -0.000 0.000 0.258 18 L C -1.043 175.742 176.870 -0.140 0.000 0.973 18 L CA -0.355 54.420 54.840 -0.108 0.000 0.826 18 L CB 2.038 44.021 42.059 -0.127 0.000 1.372 18 L HN 0.707 nan 8.230 nan 0.000 0.409 19 R N 4.495 124.924 120.500 -0.119 0.000 2.483 19 R HA 0.745 5.085 4.340 -0.000 0.000 0.303 19 R C -1.738 174.508 176.300 -0.090 0.000 0.987 19 R CA -0.547 55.488 56.100 -0.110 0.000 0.881 19 R CB 0.957 31.219 30.300 -0.063 0.000 1.177 19 R HN 0.756 nan 8.270 nan 0.000 0.451 20 L N 2.502 123.617 121.223 -0.179 0.000 2.387 20 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 20 L C -0.029 176.908 176.870 0.111 0.000 1.059 20 L CA -0.876 53.883 54.840 -0.134 0.000 0.801 20 L CB 1.887 43.681 42.059 -0.442 0.000 1.223 20 L HN 0.755 nan 8.230 nan 0.000 0.456 21 S N -0.597 115.234 115.700 0.218 0.000 2.595 21 S HA 0.620 5.090 4.470 -0.000 0.000 0.281 21 S C -1.152 173.606 174.600 0.264 0.000 1.117 21 S CA -0.848 57.489 58.200 0.228 0.000 0.873 21 S CB 1.901 65.177 63.200 0.127 0.000 1.108 21 S HN 0.699 nan 8.310 nan 0.000 0.477 22 c N 2.503 121.155 118.600 0.086 0.000 2.482 22 c HA 0.776 5.346 4.570 -0.000 0.000 0.317 22 c C -0.788 173.208 174.090 -0.156 0.000 1.197 22 c CA -0.627 55.692 56.329 -0.017 0.000 1.432 22 c CB 0.107 42.503 42.510 -0.190 0.000 2.062 22 c HN 1.020 nan 8.230 nan 0.000 0.471 23 L N 6.273 127.418 121.223 -0.129 0.000 2.313 23 L HA 0.847 5.187 4.340 -0.000 0.000 0.283 23 L C 0.156 176.907 176.870 -0.197 0.000 1.013 23 L CA 0.089 54.803 54.840 -0.209 0.000 0.816 23 L CB 1.412 43.390 42.059 -0.136 0.000 1.236 23 L HN 0.899 nan 8.230 nan 0.000 0.419 24 A N 3.468 126.074 122.820 -0.357 0.000 2.281 24 A HA 0.935 5.255 4.320 -0.000 0.000 0.329 24 A C -0.555 176.840 177.584 -0.314 0.000 1.122 24 A CA 0.104 51.972 52.037 -0.282 0.000 0.850 24 A CB 1.355 20.113 19.000 -0.404 0.000 1.207 24 A HN 0.895 nan 8.150 nan 0.000 0.495 25 S N -1.911 113.636 115.700 -0.255 0.000 2.595 25 S HA 0.590 5.060 4.470 -0.000 0.000 0.270 25 S C 0.322 174.896 174.600 -0.043 0.000 1.145 25 S CA 0.219 58.306 58.200 -0.189 0.000 0.825 25 S CB 0.683 63.838 63.200 -0.075 0.000 1.107 25 S HN 2.668 nan 8.310 nan 0.000 0.461 26 G N 0.188 108.985 108.800 -0.006 0.000 2.162 26 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.260 26 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.260 26 G C -0.145 174.913 174.900 0.264 0.000 0.976 26 G CA 1.040 46.217 45.100 0.128 0.000 0.655 26 G HN 2.103 nan 8.290 nan 0.000 0.533 27 F N -2.876 117.099 119.950 0.041 0.000 2.773 27 F HA 0.677 5.204 4.527 -0.000 0.000 0.314 27 F C -0.183 175.691 175.800 0.124 0.000 1.160 27 F CA -0.887 57.158 58.000 0.075 0.000 0.920 27 F CB 0.406 39.423 39.000 0.028 0.000 1.323 27 F HN 0.055 nan 8.300 nan 0.000 0.457 28 T N 2.707 117.437 114.554 0.292 0.000 2.987 28 T HA 0.122 4.472 4.350 -0.000 0.000 0.288 28 T C 0.627 175.386 174.700 0.099 0.000 0.981 28 T CA -0.104 62.025 62.100 0.048 0.000 1.031 28 T CB -0.328 68.489 68.868 -0.085 0.000 0.976 28 T HN 0.583 nan 8.240 nan 0.000 0.612 29 F N 3.750 123.587 119.950 -0.189 0.000 2.091 29 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 29 F C 2.518 178.363 175.800 0.075 0.000 1.103 29 F CA 1.774 59.748 58.000 -0.042 0.000 1.228 29 F CB -0.228 38.672 39.000 -0.166 0.000 0.984 29 F HN 0.785 nan 8.300 nan 0.000 0.477 30 H N -0.745 118.362 119.070 0.062 0.000 2.561 30 H HA -0.005 4.551 4.556 -0.000 0.000 0.278 30 H C 1.380 176.636 175.328 -0.120 0.000 1.014 30 H CA 1.057 57.062 56.048 -0.072 0.000 1.211 30 H CB -0.613 29.160 29.762 0.019 0.000 1.365 30 H HN 0.364 nan 8.280 nan 0.000 0.594 31 K N -0.011 120.171 120.400 -0.364 0.000 2.379 31 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 31 K C -0.543 175.745 176.600 -0.520 0.000 1.031 31 K CA 0.080 56.103 56.287 -0.439 0.000 1.037 31 K CB 0.477 32.601 32.500 -0.627 0.000 0.824 31 K HN 0.173 nan 8.250 nan 0.000 0.516 32 Y N 0.236 120.449 120.300 -0.145 0.000 2.429 32 Y HA 0.389 4.938 4.550 -0.000 0.000 0.342 32 Y C 0.870 176.645 175.900 -0.208 0.000 1.004 32 Y CA -1.233 56.781 58.100 -0.142 0.000 1.075 32 Y CB 1.498 39.895 38.460 -0.104 0.000 1.214 32 Y HN -0.075 nan 8.280 nan 0.000 0.455 33 G N 3.002 111.788 108.800 -0.024 0.000 2.594 33 G HA2 0.438 4.398 3.960 -0.000 0.000 0.243 33 G HA3 0.438 4.398 3.960 -0.000 0.000 0.243 33 G C -0.563 174.230 174.900 -0.177 0.000 1.229 33 G CA -0.511 44.515 45.100 -0.124 0.000 0.843 33 G HN 0.376 nan 8.290 nan 0.000 0.578 34 M N 0.743 120.187 119.600 -0.260 0.000 2.518 34 M HA 0.377 4.857 4.480 -0.000 0.000 0.300 34 M C -0.730 175.356 176.300 -0.356 0.000 1.175 34 M CA -0.619 54.530 55.300 -0.253 0.000 0.890 34 M CB 2.250 34.748 32.600 -0.170 0.000 1.710 34 M HN 0.593 nan 8.290 nan 0.000 0.453 35 H N -0.317 118.641 119.070 -0.188 0.000 2.670 35 H HA 0.462 5.018 4.556 -0.000 0.000 0.361 35 H C -1.453 173.705 175.328 -0.283 0.000 1.169 35 H CA -0.400 55.583 56.048 -0.109 0.000 1.198 35 H CB 1.859 31.624 29.762 0.004 0.000 1.700 35 H HN 0.649 nan 8.280 nan 0.000 0.542 36 W N 1.034 122.401 121.300 0.112 0.000 2.532 36 W HA 0.464 5.124 4.660 -0.000 0.000 0.321 36 W C -0.767 175.813 176.519 0.103 0.000 1.037 36 W CA -0.557 56.861 57.345 0.121 0.000 1.220 36 W CB 1.654 31.188 29.460 0.123 0.000 1.361 36 W HN 0.133 nan 8.180 nan 0.000 0.468 37 V N 4.477 124.661 119.914 0.450 0.000 2.540 37 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 37 V C 0.007 176.353 176.094 0.420 0.000 1.035 37 V CA -1.199 61.331 62.300 0.383 0.000 0.873 37 V CB 1.508 33.561 31.823 0.385 0.000 0.992 37 V HN 0.609 nan 8.190 nan 0.000 0.428 38 R N 3.388 123.998 120.500 0.183 0.000 2.782 38 R HA 0.833 5.172 4.340 -0.000 0.000 0.258 38 R C -0.709 175.595 176.300 0.007 0.000 1.055 38 R CA -0.836 55.167 56.100 -0.160 0.000 1.065 38 R CB 1.677 31.583 30.300 -0.657 0.000 1.172 38 R HN 0.643 nan 8.270 nan 0.000 0.510 39 Q N 1.484 121.227 119.800 -0.094 0.000 2.567 39 Q HA 0.378 4.718 4.340 -0.000 0.000 0.233 39 Q C -1.541 174.437 176.000 -0.036 0.000 0.833 39 Q CA -0.471 55.358 55.803 0.043 0.000 0.844 39 Q CB 1.841 30.735 28.738 0.260 0.000 1.423 39 Q HN 0.896 nan 8.270 nan 0.000 0.442 40 A N 4.235 127.032 122.820 -0.038 0.000 2.448 40 A HA 0.462 4.782 4.320 -0.000 0.000 0.239 40 A C -2.250 175.342 177.584 0.014 0.000 1.080 40 A CA -0.884 51.139 52.037 -0.024 0.000 0.779 40 A CB -0.239 18.757 19.000 -0.008 0.000 1.026 40 A HN 0.593 nan 8.150 nan 0.000 0.499 41 P HA 0.255 nan 4.420 nan 0.000 0.260 41 P C 0.821 178.149 177.300 0.046 0.000 1.207 41 P CA 1.834 64.962 63.100 0.045 0.000 0.780 41 P CB 0.344 32.079 31.700 0.058 0.000 0.789 42 G N 1.820 110.650 108.800 0.051 0.000 2.148 42 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 42 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 42 G C 0.316 175.239 174.900 0.038 0.000 0.981 42 G CA 0.023 45.151 45.100 0.047 0.000 0.670 42 G HN 0.448 nan 8.290 nan 0.000 0.528 43 K N -0.124 120.299 120.400 0.037 0.000 2.400 43 K HA 0.774 5.094 4.320 -0.000 0.000 0.249 43 K C 0.946 177.568 176.600 0.037 0.000 1.069 43 K CA -0.051 56.256 56.287 0.033 0.000 0.965 43 K CB 0.057 32.575 32.500 0.029 0.000 1.365 43 K HN 0.407 nan 8.250 nan 0.000 0.539 44 G N 0.077 108.898 108.800 0.036 0.000 2.522 44 G HA2 0.469 4.429 3.960 -0.000 0.000 0.304 44 G HA3 0.469 4.429 3.960 -0.000 0.000 0.304 44 G C -0.271 174.664 174.900 0.058 0.000 1.210 44 G CA -0.781 44.341 45.100 0.036 0.000 0.960 44 G HN 0.268 nan 8.290 nan 0.000 0.497 45 L N 0.078 121.335 121.223 0.057 0.000 2.485 45 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 45 L C 0.470 177.414 176.870 0.123 0.000 1.207 45 L CA 0.384 55.286 54.840 0.103 0.000 0.855 45 L CB 0.749 42.857 42.059 0.082 0.000 1.114 45 L HN 0.601 nan 8.230 nan 0.000 0.485 46 E N 2.675 122.972 120.200 0.161 0.000 2.278 46 E HA 0.136 4.486 4.350 -0.000 0.000 0.272 46 E C -1.583 175.161 176.600 0.241 0.000 0.890 46 E CA -0.801 55.700 56.400 0.168 0.000 0.770 46 E CB 1.324 31.086 29.700 0.103 0.000 1.212 46 E HN 0.461 nan 8.360 nan 0.000 0.415 47 W N 5.593 126.948 121.300 0.090 0.000 2.238 47 W HA 0.262 4.922 4.660 -0.000 0.000 0.321 47 W C -0.401 176.207 176.519 0.147 0.000 1.293 47 W CA -0.027 57.387 57.345 0.115 0.000 1.204 47 W CB 1.145 30.650 29.460 0.076 0.000 1.167 47 W HN 0.411 nan 8.180 nan 0.000 0.553 48 V N 4.333 123.930 119.914 -0.528 0.000 2.840 48 V HA 0.525 4.644 4.120 -0.000 0.000 0.234 48 V C 0.636 176.165 176.094 -0.942 0.000 1.159 48 V CA 0.897 62.920 62.300 -0.462 0.000 1.194 48 V CB -0.398 31.425 31.823 0.000 0.000 0.971 48 V HN 0.713 nan 8.190 nan 0.000 0.494 49 A N -0.231 122.033 122.820 -0.927 0.000 2.601 49 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 49 A C -2.244 175.263 177.584 -0.128 0.000 1.075 49 A CA -0.340 51.291 52.037 -0.678 0.000 0.671 49 A CB 1.806 20.672 19.000 -0.224 0.000 1.277 49 A HN 0.286 nan 8.150 nan 0.000 0.417 50 L N 0.992 122.295 121.223 0.133 0.000 2.408 50 L HA 0.895 5.235 4.340 -0.000 0.000 0.268 50 L C -0.828 176.091 176.870 0.081 0.000 0.986 50 L CA -0.357 54.542 54.840 0.099 0.000 0.820 50 L CB 1.514 43.669 42.059 0.160 0.000 1.303 50 L HN 0.940 nan 8.230 nan 0.000 0.411 51 I N 1.425 121.987 120.570 -0.012 0.000 3.869 51 I HA 0.434 4.604 4.170 -0.000 0.000 0.260 51 I C 0.288 176.403 176.117 -0.004 0.000 1.160 51 I CA -0.352 60.970 61.300 0.036 0.000 1.248 51 I CB 1.644 39.669 38.000 0.042 0.000 1.393 51 I HN 0.872 nan 8.210 nan 0.000 0.473 52 D N -0.018 120.346 120.400 -0.060 0.000 2.120 52 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 52 D C 1.038 177.302 176.300 -0.060 0.000 0.972 52 D CA 1.381 55.324 54.000 -0.095 0.000 0.837 52 D CB -0.592 40.154 40.800 -0.091 0.000 0.989 52 D HN 0.609 nan 8.370 nan 0.000 0.469 53 D N -1.341 119.050 120.400 -0.016 0.000 2.339 53 D HA 0.192 4.832 4.640 -0.000 0.000 0.217 53 D C 1.688 178.001 176.300 0.022 0.000 1.050 53 D CA 0.496 54.502 54.000 0.010 0.000 0.856 53 D CB 0.017 40.824 40.800 0.012 0.000 0.922 53 D HN 0.404 nan 8.370 nan 0.000 0.518 54 G N 0.462 109.274 108.800 0.021 0.000 2.179 54 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 54 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 54 G C 0.978 175.902 174.900 0.039 0.000 0.977 54 G CA 0.527 45.653 45.100 0.043 0.000 0.641 54 G HN 0.351 nan 8.290 nan 0.000 0.533 55 M N -0.638 118.977 119.600 0.026 0.000 2.514 55 M HA 0.186 4.666 4.480 -0.000 0.000 0.258 55 M C 1.215 177.515 176.300 -0.000 0.000 1.119 55 M CA 0.765 56.074 55.300 0.016 0.000 1.111 55 M CB 0.254 32.861 32.600 0.012 0.000 1.390 55 M HN 0.172 nan 8.290 nan 0.000 0.475 56 R N 0.964 121.467 120.500 0.004 0.000 2.439 56 R HA 0.452 4.792 4.340 -0.000 0.000 0.310 56 R C -0.959 175.311 176.300 -0.050 0.000 0.955 56 R CA -0.375 55.696 56.100 -0.047 0.000 0.853 56 R CB 1.903 32.210 30.300 0.012 0.000 1.171 56 R HN 0.037 nan 8.270 nan 0.000 0.449 57 K N 2.618 122.901 120.400 -0.195 0.000 2.316 57 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 57 K C -1.291 175.068 176.600 -0.402 0.000 0.934 57 K CA -0.749 55.438 56.287 -0.167 0.000 0.802 57 K CB 2.173 34.626 32.500 -0.078 0.000 1.171 57 K HN 0.407 nan 8.250 nan 0.000 0.426 58 Y N 0.693 120.882 120.300 -0.185 0.000 2.373 58 Y HA 0.338 4.888 4.550 -0.000 0.000 0.336 58 Y C -0.381 175.379 175.900 -0.233 0.000 0.979 58 Y CA -0.997 57.090 58.100 -0.021 0.000 1.080 58 Y CB 1.707 40.298 38.460 0.219 0.000 1.190 58 Y HN 0.594 nan 8.280 nan 0.000 0.446 59 H N -0.688 118.516 119.070 0.223 0.000 2.731 59 H HA 0.444 5.000 4.556 -0.000 0.000 0.368 59 H C -0.568 174.784 175.328 0.039 0.000 1.168 59 H CA -1.216 54.817 56.048 -0.024 0.000 1.181 59 H CB 1.845 31.584 29.762 -0.039 0.000 1.743 59 H HN 0.530 nan 8.280 nan 0.000 0.547 60 S N 0.471 116.142 115.700 -0.048 0.000 2.533 60 S HA -0.040 4.430 4.470 -0.000 0.000 0.282 60 S C 0.572 175.177 174.600 0.008 0.000 1.304 60 S CA -0.623 57.641 58.200 0.107 0.000 1.063 60 S CB 0.241 63.438 63.200 -0.005 0.000 0.881 60 S HN 0.603 nan 8.310 nan 0.000 0.493 61 D N 2.887 123.285 120.400 -0.003 0.000 2.351 61 D HA -0.057 4.583 4.640 -0.000 0.000 0.216 61 D C 1.594 177.544 176.300 -0.583 0.000 0.968 61 D CA 1.273 55.166 54.000 -0.178 0.000 0.899 61 D CB -0.073 40.661 40.800 -0.111 0.000 0.907 61 D HN 0.654 nan 8.370 nan 0.000 0.514 62 S N -1.032 114.338 115.700 -0.551 0.000 2.539 62 S HA 0.089 4.559 4.470 -0.000 0.000 0.221 62 S C 1.588 175.704 174.600 -0.806 0.000 0.987 62 S CA -0.328 57.315 58.200 -0.929 0.000 0.929 62 S CB 0.212 63.175 63.200 -0.395 0.000 0.832 62 S HN -0.056 nan 8.310 nan 0.000 0.492 63 M N 0.054 119.397 119.600 -0.430 0.000 2.562 63 M HA 0.225 4.705 4.480 -0.000 0.000 0.257 63 M C -0.019 176.271 176.300 -0.017 0.000 1.099 63 M CA 0.200 55.407 55.300 -0.156 0.000 1.099 63 M CB -1.617 30.942 32.600 -0.068 0.000 1.427 63 M HN 0.633 nan 8.290 nan 0.000 0.489 64 W N 0.518 121.830 121.300 0.021 0.000 3.834 64 W HA -0.240 4.420 4.660 -0.000 0.000 0.320 64 W C 1.225 177.732 176.519 -0.020 0.000 1.201 64 W CA 0.201 57.551 57.345 0.007 0.000 0.701 64 W CB -2.348 27.115 29.460 0.006 0.000 2.264 64 W HN 0.539 nan 8.180 nan 0.000 1.413 65 G N -1.148 107.702 108.800 0.082 0.000 2.176 65 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.253 65 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.253 65 G C 0.967 175.842 174.900 -0.041 0.000 0.979 65 G CA 0.287 45.381 45.100 -0.010 0.000 0.641 65 G HN 0.422 nan 8.290 nan 0.000 0.530 66 R N -0.250 120.252 120.500 0.004 0.000 2.275 66 R HA 0.303 4.643 4.340 -0.000 0.000 0.199 66 R C 1.185 177.447 176.300 -0.064 0.000 0.989 66 R CA 1.121 57.215 56.100 -0.010 0.000 1.016 66 R CB 0.311 30.636 30.300 0.041 0.000 0.918 66 R HN 0.796 nan 8.270 nan 0.000 0.473 67 V N -1.965 117.886 119.914 -0.104 0.000 2.628 67 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 67 V C -0.490 175.492 176.094 -0.186 0.000 1.045 67 V CA -0.654 61.575 62.300 -0.118 0.000 0.905 67 V CB 2.201 33.982 31.823 -0.071 0.000 0.997 67 V HN -0.142 nan 8.190 nan 0.000 0.436 68 T N 5.987 120.491 114.554 -0.084 0.000 2.879 68 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 68 T C -0.467 174.326 174.700 0.156 0.000 0.993 68 T CA -0.149 61.965 62.100 0.023 0.000 0.975 68 T CB 1.553 70.410 68.868 -0.019 0.000 0.981 68 T HN 0.913 nan 8.240 nan 0.000 0.439 69 I N 2.988 123.764 120.570 0.343 0.000 2.566 69 I HA 0.751 4.921 4.170 -0.000 0.000 0.303 69 I C -0.120 176.148 176.117 0.251 0.000 0.983 69 I CA 0.009 61.480 61.300 0.285 0.000 1.235 69 I CB 1.104 39.273 38.000 0.281 0.000 1.386 69 I HN 0.880 nan 8.210 nan 0.000 0.494 70 S N 6.094 121.972 115.700 0.297 0.000 2.636 70 S HA 0.696 5.166 4.470 -0.000 0.000 0.268 70 S C -1.163 173.660 174.600 0.372 0.000 1.159 70 S CA -1.078 57.286 58.200 0.272 0.000 0.815 70 S CB 1.949 65.281 63.200 0.219 0.000 1.130 70 S HN 0.949 nan 8.310 nan 0.000 0.471 71 R N -0.071 120.639 120.500 0.349 0.000 2.663 71 R HA 0.658 4.998 4.340 -0.000 0.000 0.267 71 R C -2.454 174.065 176.300 0.365 0.000 1.038 71 R CA -0.677 55.650 56.100 0.379 0.000 0.886 71 R CB 1.393 31.870 30.300 0.296 0.000 1.249 71 R HN 0.558 nan 8.270 nan 0.000 0.463 72 D N 1.203 121.835 120.400 0.387 0.000 2.461 72 D HA 0.250 4.890 4.640 -0.000 0.000 0.240 72 D C -0.242 176.224 176.300 0.277 0.000 1.094 72 D CA -0.523 53.656 54.000 0.299 0.000 0.868 72 D CB 1.309 42.301 40.800 0.320 0.000 1.062 72 D HN 0.521 nan 8.370 nan 0.000 0.530 73 N N 0.699 119.564 118.700 0.276 0.000 2.309 73 N HA -0.141 4.599 4.740 -0.000 0.000 0.182 73 N C 1.680 177.318 175.510 0.213 0.000 1.018 73 N CA 0.766 54.019 53.050 0.339 0.000 0.876 73 N CB 0.113 38.745 38.487 0.241 0.000 0.972 73 N HN 0.435 nan 8.380 nan 0.000 0.434 74 S N -0.381 115.393 115.700 0.123 0.000 2.481 74 S HA 0.064 4.534 4.470 -0.000 0.000 0.231 74 S C 1.342 175.965 174.600 0.039 0.000 0.996 74 S CA 0.647 58.887 58.200 0.067 0.000 0.942 74 S CB 0.037 63.266 63.200 0.048 0.000 0.768 74 S HN 0.199 nan 8.310 nan 0.000 0.520 75 K N 0.522 120.942 120.400 0.033 0.000 2.358 75 K HA 0.257 4.576 4.320 -0.000 0.000 0.200 75 K C -0.424 176.061 176.600 -0.191 0.000 1.030 75 K CA -0.109 56.156 56.287 -0.036 0.000 1.097 75 K CB 0.081 32.594 32.500 0.021 0.000 0.862 75 K HN 0.173 nan 8.250 nan 0.000 0.534 76 N N 1.581 120.124 118.700 -0.262 0.000 2.710 76 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 76 N C -1.294 173.484 175.510 -1.220 0.000 1.059 76 N CA 1.239 53.771 53.050 -0.863 0.000 0.720 76 N CB -1.128 37.001 38.487 -0.597 0.000 0.983 76 N HN 0.094 nan 8.380 nan 0.000 0.544 77 T N 0.134 114.249 114.554 -0.732 0.000 2.861 77 T HA 0.626 4.976 4.350 -0.000 0.000 0.287 77 T C -0.414 174.077 174.700 -0.348 0.000 1.003 77 T CA -0.638 61.127 62.100 -0.559 0.000 0.977 77 T CB 2.109 70.709 68.868 -0.446 0.000 0.996 77 T HN 0.191 nan 8.240 nan 0.000 0.448 78 L N 3.519 124.567 121.223 -0.292 0.000 2.334 78 L HA 0.759 5.099 4.340 -0.000 0.000 0.276 78 L C -1.823 174.995 176.870 -0.087 0.000 1.014 78 L CA -0.467 54.359 54.840 -0.025 0.000 0.815 78 L CB 0.914 43.032 42.059 0.099 0.000 1.268 78 L HN 0.617 nan 8.230 nan 0.000 0.428 79 Y N 4.283 124.839 120.300 0.426 0.000 2.570 79 Y HA 0.746 5.295 4.550 -0.000 0.000 0.345 79 Y C -0.924 175.166 175.900 0.316 0.000 1.014 79 Y CA -0.867 57.448 58.100 0.359 0.000 1.063 79 Y CB 2.026 40.584 38.460 0.163 0.000 1.272 79 Y HN 0.567 nan 8.280 nan 0.000 0.477 80 L N 1.997 123.251 121.223 0.052 0.000 2.436 80 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 80 L C -1.272 175.435 176.870 -0.273 0.000 0.974 80 L CA -0.419 54.209 54.840 -0.353 0.000 0.826 80 L CB 2.122 43.401 42.059 -1.300 0.000 1.291 80 L HN 0.748 nan 8.230 nan 0.000 0.406 81 Q N 3.977 123.670 119.800 -0.178 0.000 2.353 81 Q HA 0.863 5.203 4.340 -0.000 0.000 0.268 81 Q C -1.914 173.988 176.000 -0.163 0.000 1.045 81 Q CA -0.592 55.118 55.803 -0.154 0.000 0.811 81 Q CB 1.884 30.569 28.738 -0.089 0.000 1.305 81 Q HN 0.776 nan 8.270 nan 0.000 0.447 82 L N 1.790 123.003 121.223 -0.016 0.000 2.622 82 L HA 0.601 4.941 4.340 -0.000 0.000 0.258 82 L C -1.296 175.575 176.870 0.001 0.000 0.996 82 L CA -0.839 53.997 54.840 -0.006 0.000 0.858 82 L CB 2.667 44.718 42.059 -0.014 0.000 1.449 82 L HN 0.558 nan 8.230 nan 0.000 0.411 83 K N -0.138 120.271 120.400 0.015 0.000 2.444 83 K HA 0.469 4.789 4.320 -0.000 0.000 0.252 83 K C 0.258 176.866 176.600 0.013 0.000 0.993 83 K CA -0.912 55.381 56.287 0.011 0.000 0.847 83 K CB 2.559 35.072 32.500 0.023 0.000 1.340 83 K HN 0.203 nan 8.250 nan 0.000 0.446 84 V N 1.354 121.266 119.914 -0.003 0.000 2.407 84 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 84 V C 1.121 177.219 176.094 0.007 0.000 1.055 84 V CA 1.843 64.137 62.300 -0.010 0.000 1.049 84 V CB -0.545 31.256 31.823 -0.036 0.000 0.662 84 V HN 0.705 nan 8.190 nan 0.000 0.455 85 E N -0.109 120.101 120.200 0.017 0.000 2.516 85 E HA -0.116 4.234 4.350 -0.000 0.000 0.199 85 E C 1.408 178.040 176.600 0.052 0.000 1.069 85 E CA 0.527 56.944 56.400 0.029 0.000 0.876 85 E CB -0.219 29.504 29.700 0.039 0.000 0.843 85 E HN 0.581 nan 8.360 nan 0.000 0.530 86 D N 0.207 120.647 120.400 0.068 0.000 2.340 86 D HA -0.014 4.626 4.640 -0.000 0.000 0.220 86 D C -0.036 176.347 176.300 0.138 0.000 1.039 86 D CA 0.353 54.422 54.000 0.115 0.000 0.866 86 D CB 0.190 41.063 40.800 0.122 0.000 0.913 86 D HN 0.047 nan 8.370 nan 0.000 0.523 87 T N 1.558 116.164 114.554 0.087 0.000 2.831 87 T HA 0.331 4.681 4.350 -0.000 0.000 0.291 87 T C 0.130 174.858 174.700 0.046 0.000 0.981 87 T CA 0.190 62.341 62.100 0.085 0.000 1.174 87 T CB 0.640 69.538 68.868 0.049 0.000 0.929 87 T HN 0.138 nan 8.240 nan 0.000 0.532 88 A N 4.116 126.964 122.820 0.047 0.000 2.583 88 A HA 0.620 4.940 4.320 -0.000 0.000 0.292 88 A C -0.836 176.686 177.584 -0.104 0.000 1.045 88 A CA -0.966 51.006 52.037 -0.108 0.000 0.672 88 A CB 0.972 19.745 19.000 -0.377 0.000 1.283 88 A HN 0.688 nan 8.150 nan 0.000 0.419 89 M N 0.764 120.264 119.600 -0.167 0.000 2.233 89 M HA 0.640 5.120 4.480 -0.000 0.000 0.350 89 M C -1.533 174.526 176.300 -0.403 0.000 1.176 89 M CA 0.365 55.527 55.300 -0.230 0.000 1.150 89 M CB -0.436 31.985 32.600 -0.297 0.000 1.530 89 M HN 0.440 nan 8.290 nan 0.000 0.459 90 F N 4.858 124.681 119.950 -0.211 0.000 2.477 90 F HA 0.513 5.040 4.527 -0.000 0.000 0.335 90 F C -1.112 174.727 175.800 0.066 0.000 1.130 90 F CA -0.262 57.735 58.000 -0.005 0.000 0.948 90 F CB 0.936 39.955 39.000 0.031 0.000 1.154 90 F HN 0.369 nan 8.300 nan 0.000 0.439 91 F N 2.421 122.699 119.950 0.546 0.000 2.450 91 F HA 0.498 5.025 4.527 -0.000 0.000 0.332 91 F C 0.219 176.168 175.800 0.248 0.000 1.093 91 F CA -1.019 57.226 58.000 0.409 0.000 1.003 91 F CB 1.268 40.529 39.000 0.436 0.000 1.151 91 F HN 0.380 nan 8.300 nan 0.000 0.474 92 c N 3.144 121.827 118.600 0.138 0.000 2.341 92 c HA 0.945 5.515 4.570 -0.000 0.000 0.338 92 c C -0.436 173.477 174.090 -0.296 0.000 1.257 92 c CA -0.223 55.862 56.329 -0.408 0.000 1.883 92 c CB -0.575 41.623 42.510 -0.521 0.000 2.334 92 c HN 0.958 nan 8.230 nan 0.000 0.524 93 A N 5.728 128.285 122.820 -0.438 0.000 2.517 93 A HA 0.705 5.025 4.320 -0.000 0.000 0.297 93 A C -0.797 176.575 177.584 -0.353 0.000 1.050 93 A CA -0.612 51.055 52.037 -0.617 0.000 0.694 93 A CB 0.906 19.105 19.000 -1.334 0.000 1.277 93 A HN 1.009 nan 8.150 nan 0.000 0.400 94 R N 0.823 121.109 120.500 -0.356 0.000 2.441 94 R HA 0.357 4.697 4.340 -0.000 0.000 0.284 94 R C -0.313 175.904 176.300 -0.139 0.000 1.070 94 R CA -0.174 55.769 56.100 -0.262 0.000 1.047 94 R CB 0.657 30.661 30.300 -0.493 0.000 1.016 94 R HN 0.745 nan 8.270 nan 0.000 0.477 95 E N 3.324 123.516 120.200 -0.014 0.000 1.996 95 E HA 0.228 4.578 4.350 -0.000 0.000 0.280 95 E C -0.834 175.784 176.600 0.029 0.000 1.092 95 E CA -0.305 56.148 56.400 0.089 0.000 0.862 95 E CB 0.824 30.582 29.700 0.097 0.000 1.066 95 E HN 0.660 nan 8.360 nan 0.000 0.396 96 A N 3.655 126.456 122.820 -0.031 0.000 2.609 96 A HA 0.428 4.748 4.320 -0.000 0.000 0.232 96 A C 0.740 178.383 177.584 0.099 0.000 1.041 96 A CA 0.953 52.983 52.037 -0.012 0.000 0.753 96 A CB -0.086 18.895 19.000 -0.032 0.000 0.966 96 A HN 0.810 nan 8.150 nan 0.000 0.510 97 G N -0.630 108.290 108.800 0.200 0.000 2.548 97 G HA2 0.831 4.791 3.960 -0.000 0.000 0.301 97 G HA3 0.831 4.791 3.960 -0.000 0.000 0.301 97 G C -0.436 174.525 174.900 0.102 0.000 1.349 97 G CA 0.182 45.363 45.100 0.135 0.000 0.792 97 G HN 2.187 nan 8.290 nan 0.000 0.481 98 G N -1.723 107.075 108.800 -0.003 0.000 2.338 98 G HA2 0.518 4.478 3.960 -0.000 0.000 0.295 98 G HA3 0.518 4.478 3.960 -0.000 0.000 0.295 98 G C -2.866 172.009 174.900 -0.042 0.000 1.461 98 G CA -0.356 44.731 45.100 -0.022 0.000 0.817 98 G HN 0.438 nan 8.290 nan 0.000 0.556 99 P HA 0.002 nan 4.420 nan 0.000 0.281 99 P C 0.366 177.652 177.300 -0.024 0.000 1.349 99 P CA 0.744 63.824 63.100 -0.033 0.000 0.742 99 P CB -0.337 31.350 31.700 -0.022 0.000 1.202 100 M N 0.617 120.170 119.600 -0.078 0.000 2.077 100 M HA 0.091 4.570 4.480 -0.000 0.000 0.348 100 M C 0.991 177.289 176.300 -0.003 0.000 1.252 100 M CA -0.041 55.164 55.300 -0.159 0.000 1.096 100 M CB 0.829 33.180 32.600 -0.414 0.000 1.568 100 M HN -0.170 nan 8.290 nan 0.000 0.456 101 D N 1.379 121.725 120.400 -0.089 0.000 2.389 101 D HA 0.083 4.723 4.640 -0.000 0.000 0.206 101 D C -0.111 176.176 176.300 -0.022 0.000 1.055 101 D CA 0.338 54.321 54.000 -0.028 0.000 0.856 101 D CB 0.404 41.148 40.800 -0.093 0.000 0.957 101 D HN 0.306 nan 8.370 nan 0.000 0.509 102 V N 0.729 120.554 119.914 -0.147 0.000 2.531 102 V HA 0.464 4.584 4.120 -0.000 0.000 0.301 102 V C -1.381 174.635 176.094 -0.131 0.000 1.034 102 V CA -0.841 61.396 62.300 -0.105 0.000 0.865 102 V CB 1.759 33.399 31.823 -0.304 0.000 0.995 102 V HN 0.042 nan 8.190 nan 0.000 0.424 103 W N 2.040 123.292 121.300 -0.081 0.000 2.844 103 W HA 0.774 5.434 4.660 -0.000 0.000 0.340 103 W C 0.536 177.077 176.519 0.037 0.000 1.093 103 W CA -0.482 56.843 57.345 -0.032 0.000 1.212 103 W CB 1.927 31.337 29.460 -0.084 0.000 1.422 103 W HN 0.761 nan 8.180 nan 0.000 0.515 104 G N 0.923 109.931 108.800 0.347 0.000 2.535 104 G HA2 0.609 4.569 3.960 -0.000 0.000 0.303 104 G HA3 0.609 4.569 3.960 -0.000 0.000 0.303 104 G C -1.020 174.145 174.900 0.443 0.000 1.237 104 G CA -1.071 44.210 45.100 0.302 0.000 0.986 104 G HN 0.379 nan 8.290 nan 0.000 0.494 105 K N 0.931 121.527 120.400 0.327 0.000 2.354 105 K HA 0.468 4.788 4.320 -0.000 0.000 0.257 105 K C 0.703 177.423 176.600 0.201 0.000 1.062 105 K CA -0.565 55.930 56.287 0.346 0.000 0.971 105 K CB 1.184 33.811 32.500 0.212 0.000 1.305 105 K HN 0.537 nan 8.250 nan 0.000 0.449 106 G N 1.612 110.430 108.800 0.029 0.000 2.777 106 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.286 106 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.286 106 G C -0.468 174.412 174.900 -0.033 0.000 1.283 106 G CA -0.138 44.863 45.100 -0.165 0.000 1.060 106 G HN 0.523 nan 8.290 nan 0.000 0.641 107 T N -1.952 112.627 114.554 0.043 0.000 2.855 107 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 107 T C 0.147 174.889 174.700 0.069 0.000 1.007 107 T CA -0.200 61.941 62.100 0.069 0.000 1.009 107 T CB 1.267 70.198 68.868 0.106 0.000 0.983 107 T HN 0.624 nan 8.240 nan 0.000 0.455 108 T N 3.422 118.010 114.554 0.057 0.000 2.845 108 T HA 0.583 4.933 4.350 -0.000 0.000 0.288 108 T C -0.838 173.929 174.700 0.110 0.000 0.980 108 T CA -0.478 61.666 62.100 0.073 0.000 1.071 108 T CB 0.296 69.194 68.868 0.051 0.000 0.941 108 T HN 0.448 nan 8.240 nan 0.000 0.487 109 V N 5.587 125.597 119.914 0.160 0.000 2.407 109 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 109 V C 0.113 176.293 176.094 0.142 0.000 1.018 109 V CA -0.784 61.606 62.300 0.150 0.000 0.842 109 V CB 1.856 33.798 31.823 0.198 0.000 0.996 109 V HN 1.032 nan 8.190 nan 0.000 0.426 110 T N 4.469 119.101 114.554 0.130 0.000 2.770 110 T HA 0.535 4.885 4.350 -0.000 0.000 0.283 110 T C -0.308 174.469 174.700 0.129 0.000 0.988 110 T CA -0.392 61.799 62.100 0.151 0.000 0.957 110 T CB 1.648 70.646 68.868 0.216 0.000 0.930 110 T HN 0.302 nan 8.240 nan 0.000 0.443 111 V N 3.346 123.314 119.914 0.091 0.000 2.328 111 V HA 0.701 4.820 4.120 -0.000 0.000 0.278 111 V C -0.021 176.070 176.094 -0.006 0.000 1.021 111 V CA -0.328 61.996 62.300 0.040 0.000 0.838 111 V CB 1.310 33.148 31.823 0.026 0.000 0.999 111 V HN 0.921 nan 8.190 nan 0.000 0.447 112 S N 2.452 118.115 115.700 -0.062 0.000 2.566 112 S HA 0.289 4.759 4.470 -0.000 0.000 0.273 112 S C 0.884 175.342 174.600 -0.237 0.000 1.157 112 S CA 0.080 58.157 58.200 -0.205 0.000 0.938 112 S CB 2.002 64.944 63.200 -0.429 0.000 1.087 112 S HN 0.940 nan 8.310 nan 0.000 0.474 113 S N 3.232 118.810 115.700 -0.203 0.000 2.481 113 S HA 0.238 4.708 4.470 -0.000 0.000 0.231 113 S C 0.926 175.406 174.600 -0.201 0.000 0.996 113 S CA 0.436 58.542 58.200 -0.157 0.000 0.942 113 S CB -0.311 62.824 63.200 -0.109 0.000 0.768 113 S HN 1.057 nan 8.310 nan 0.000 0.520 114 A N 1.633 124.243 122.820 -0.350 0.000 2.351 114 A HA 0.660 4.980 4.320 -0.000 0.000 0.257 114 A C 1.202 178.610 177.584 -0.294 0.000 1.087 114 A CA -0.055 51.782 52.037 -0.333 0.000 0.798 114 A CB 0.636 19.395 19.000 -0.400 0.000 1.033 114 A HN 0.520 nan 8.150 nan 0.000 0.488 115 S N 0.599 116.259 115.700 -0.066 0.000 2.400 115 S HA 0.275 4.744 4.470 -0.000 0.000 0.170 115 S C 0.414 175.163 174.600 0.247 0.000 0.917 115 S CA 0.716 58.956 58.200 0.068 0.000 1.028 115 S CB -0.164 63.072 63.200 0.059 0.000 0.810 115 S HN 0.657 nan 8.310 nan 0.000 0.504 116 T N 2.077 116.764 114.554 0.222 0.000 3.009 116 T HA 0.471 4.821 4.350 -0.000 0.000 0.346 116 T C -1.080 173.783 174.700 0.271 0.000 1.092 116 T CA -0.437 61.839 62.100 0.294 0.000 1.080 116 T CB 0.865 69.846 68.868 0.188 0.000 1.037 116 T HN 0.304 nan 8.240 nan 0.000 0.487 117 K N 2.262 122.867 120.400 0.343 0.000 2.235 117 K HA 0.647 4.967 4.320 -0.000 0.000 0.266 117 K C 0.568 177.278 176.600 0.182 0.000 0.980 117 K CA -0.586 55.837 56.287 0.226 0.000 0.849 117 K CB 1.134 33.742 32.500 0.180 0.000 1.098 117 K HN 0.657 nan 8.250 nan 0.000 0.445 118 G N 4.004 112.876 108.800 0.119 0.000 2.503 118 G HA2 0.291 4.251 3.960 -0.000 0.000 0.257 118 G HA3 0.291 4.251 3.960 -0.000 0.000 0.257 118 G C -2.523 172.346 174.900 -0.052 0.000 1.214 118 G CA -1.111 44.004 45.100 0.025 0.000 0.839 118 G HN 0.411 nan 8.290 nan 0.000 0.559 119 P HA 0.258 nan 4.420 nan 0.000 0.278 119 P C -0.221 177.028 177.300 -0.086 0.000 1.238 119 P CA -0.368 62.687 63.100 -0.076 0.000 0.794 119 P CB 1.236 32.834 31.700 -0.169 0.000 0.955 120 S N 0.583 116.232 115.700 -0.086 0.000 2.610 120 S HA 0.438 4.908 4.470 -0.000 0.000 0.273 120 S C -0.140 174.245 174.600 -0.358 0.000 1.274 120 S CA -0.523 57.510 58.200 -0.279 0.000 1.023 120 S CB 0.574 63.568 63.200 -0.343 0.000 0.962 120 S HN 0.201 nan 8.310 nan 0.000 0.523 121 V N 3.157 122.756 119.914 -0.526 0.000 2.419 121 V HA 0.412 4.531 4.120 -0.000 0.000 0.287 121 V C -1.291 174.537 176.094 -0.443 0.000 1.017 121 V CA -0.553 61.537 62.300 -0.351 0.000 0.844 121 V CB 0.383 32.085 31.823 -0.202 0.000 1.011 121 V HN 0.728 nan 8.190 nan 0.000 0.429 122 F N 5.770 125.738 119.950 0.029 0.000 2.421 122 F HA 0.650 5.177 4.527 -0.000 0.000 0.337 122 F C -2.159 173.672 175.800 0.051 0.000 1.105 122 F CA -2.845 55.176 58.000 0.036 0.000 1.049 122 F CB 1.445 40.467 39.000 0.037 0.000 1.139 122 F HN 0.272 nan 8.300 nan 0.000 0.479 123 P HA 0.273 nan 4.420 nan 0.000 0.286 123 P C -0.816 176.587 177.300 0.173 0.000 1.269 123 P CA -0.289 62.917 63.100 0.176 0.000 0.787 123 P CB 0.810 32.597 31.700 0.144 0.000 0.920 124 L N 2.337 123.663 121.223 0.171 0.000 2.352 124 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 124 L C 0.855 177.788 176.870 0.105 0.000 1.109 124 L CA -0.724 54.193 54.840 0.128 0.000 0.952 124 L CB 0.114 42.251 42.059 0.130 0.000 1.314 124 L HN 0.371 nan 8.230 nan 0.000 0.427 125 A N 4.321 127.193 122.820 0.086 0.000 2.425 125 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 125 A C -2.166 175.442 177.584 0.039 0.000 1.077 125 A CA -1.011 51.068 52.037 0.070 0.000 0.781 125 A CB -0.326 18.713 19.000 0.065 0.000 1.020 125 A HN 0.401 nan 8.150 nan 0.000 0.494 126 P HA 0.104 nan 4.420 nan 0.000 0.263 126 P C 0.142 177.444 177.300 0.004 0.000 1.195 126 P CA 0.193 63.291 63.100 -0.004 0.000 0.762 126 P CB 0.440 32.134 31.700 -0.011 0.000 0.799 127 S N 1.847 117.546 115.700 -0.003 0.000 2.563 127 S HA 0.017 4.487 4.470 -0.000 0.000 0.284 127 S C 1.143 175.744 174.600 0.001 0.000 1.331 127 S CA -0.112 58.088 58.200 -0.000 0.000 1.047 127 S CB 0.228 63.424 63.200 -0.006 0.000 0.859 127 S HN 0.334 nan 8.310 nan 0.000 0.514 128 S N 1.801 117.503 115.700 0.004 0.000 2.474 128 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 128 S C 1.665 176.266 174.600 0.002 0.000 0.997 128 S CA 0.894 59.097 58.200 0.005 0.000 0.949 128 S CB -0.376 62.829 63.200 0.007 0.000 0.766 128 S HN 0.844 nan 8.310 nan 0.000 0.517 129 K N 1.896 122.295 120.400 -0.002 0.000 2.074 129 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 129 K C 1.030 177.627 176.600 -0.004 0.000 1.048 129 K CA 1.408 57.693 56.287 -0.004 0.000 0.926 129 K CB -0.070 32.426 32.500 -0.006 0.000 0.713 129 K HN 0.518 nan 8.250 nan 0.000 0.444 134 G N -1.008 107.790 108.800 -0.004 0.000 2.475 134 G HA2 0.437 4.396 3.960 -0.000 0.000 0.223 134 G HA3 0.437 4.396 3.960 -0.000 0.000 0.223 134 G C 0.230 175.123 174.900 -0.012 0.000 1.201 134 G CA 0.516 45.612 45.100 -0.007 0.000 0.962 134 G HN 2.530 nan 8.290 nan 0.000 0.586 135 T N -1.642 112.901 114.554 -0.019 0.000 2.792 135 T HA 0.870 5.220 4.350 -0.000 0.000 0.280 135 T C 0.067 174.741 174.700 -0.043 0.000 0.990 135 T CA 0.807 62.889 62.100 -0.031 0.000 0.960 135 T CB 1.657 70.506 68.868 -0.031 0.000 0.939 135 T HN 2.225 nan 8.240 nan 0.000 0.439 136 A N 2.709 125.492 122.820 -0.062 0.000 2.309 136 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 136 A C 0.447 177.963 177.584 -0.114 0.000 1.165 136 A CA -0.782 51.209 52.037 -0.077 0.000 0.821 136 A CB 0.163 19.115 19.000 -0.080 0.000 1.102 136 A HN 1.440 nan 8.150 nan 0.000 0.500 137 A N 2.267 125.032 122.820 -0.092 0.000 2.288 137 A HA 0.702 5.022 4.320 -0.000 0.000 0.320 137 A C -0.433 177.092 177.584 -0.098 0.000 1.217 137 A CA -0.422 51.553 52.037 -0.103 0.000 0.840 137 A CB 0.115 19.079 19.000 -0.060 0.000 1.179 137 A HN 1.734 nan 8.150 nan 0.000 0.504 138 L N 0.298 121.433 121.223 -0.147 0.000 2.403 138 L HA 1.101 5.441 4.340 -0.000 0.000 0.253 138 L C 0.127 176.974 176.870 -0.039 0.000 1.045 138 L CA -0.064 54.726 54.840 -0.083 0.000 0.845 138 L CB 1.369 43.355 42.059 -0.122 0.000 1.447 138 L HN 1.163 nan 8.230 nan 0.000 0.411 139 G N -1.546 107.346 108.800 0.154 0.000 2.435 139 G HA2 0.529 4.489 3.960 -0.000 0.000 0.296 139 G HA3 0.529 4.489 3.960 -0.000 0.000 0.296 139 G C -1.983 173.196 174.900 0.466 0.000 1.240 139 G CA -0.211 45.131 45.100 0.403 0.000 0.872 139 G HN 0.802 nan 8.290 nan 0.000 0.480 140 c N -0.337 118.507 118.600 0.406 0.000 2.535 140 c HA 0.697 5.267 4.570 -0.000 0.000 0.319 140 c C -0.675 173.534 174.090 0.197 0.000 1.171 140 c CA -0.554 55.907 56.329 0.219 0.000 1.394 140 c CB 0.701 43.239 42.510 0.047 0.000 1.990 140 c HN 0.762 nan 8.230 nan 0.000 0.466 141 L N 4.784 126.123 121.223 0.194 0.000 2.265 141 L HA 0.658 4.998 4.340 -0.000 0.000 0.289 141 L C -0.525 176.469 176.870 0.207 0.000 1.033 141 L CA 0.176 55.142 54.840 0.209 0.000 0.814 141 L CB 1.101 43.302 42.059 0.236 0.000 1.203 141 L HN 0.506 nan 8.230 nan 0.000 0.423 142 V N 6.545 126.566 119.914 0.179 0.000 2.239 142 V HA 0.371 4.490 4.120 -0.000 0.000 0.267 142 V C 0.084 176.330 176.094 0.253 0.000 1.056 142 V CA -0.630 61.754 62.300 0.140 0.000 0.830 142 V CB 0.186 32.052 31.823 0.071 0.000 1.090 142 V HN 0.829 nan 8.190 nan 0.000 0.459 143 K N 1.410 121.964 120.400 0.257 0.000 2.281 143 K HA 0.684 5.003 4.320 -0.000 0.000 0.242 143 K C -0.792 175.953 176.600 0.242 0.000 0.971 143 K CA -0.746 55.703 56.287 0.270 0.000 0.834 143 K CB 1.739 34.394 32.500 0.258 0.000 1.181 143 K HN 0.200 nan 8.250 nan 0.000 0.435 144 D N 0.508 121.012 120.400 0.174 0.000 2.778 144 D HA -0.160 4.480 4.640 -0.000 0.000 0.246 144 D C -1.276 175.121 176.300 0.162 0.000 1.107 144 D CA 1.307 55.382 54.000 0.124 0.000 0.732 144 D CB -1.556 39.320 40.800 0.125 0.000 1.055 144 D HN 0.633 nan 8.370 nan 0.000 0.429 145 Y N -1.380 118.980 120.300 0.100 0.000 2.633 145 Y HA 0.827 5.377 4.550 -0.000 0.000 0.339 145 Y C -1.168 174.909 175.900 0.295 0.000 1.045 145 Y CA -1.787 56.324 58.100 0.018 0.000 1.098 145 Y CB 1.678 39.964 38.460 -0.289 0.000 1.296 145 Y HN -0.031 nan 8.280 nan 0.000 0.494 146 F N 2.353 122.480 119.950 0.294 0.000 2.660 146 F HA 0.570 5.097 4.527 -0.000 0.000 0.320 146 F C -3.199 172.852 175.800 0.417 0.000 1.099 146 F CA -1.617 56.585 58.000 0.336 0.000 1.061 146 F CB 1.910 41.040 39.000 0.217 0.000 1.300 146 F HN 0.445 nan 8.300 nan 0.000 0.479 147 P HA 0.321 nan 4.420 nan 0.000 0.301 147 P C -1.017 176.195 177.300 -0.145 0.000 1.309 147 P CA -0.364 62.304 63.100 -0.720 0.000 0.782 147 P CB 0.969 32.212 31.700 -0.761 0.000 1.282 148 E N 0.144 120.100 120.200 -0.407 0.000 2.409 148 E HA 0.166 4.516 4.350 -0.000 0.000 0.257 148 E C -1.847 174.684 176.600 -0.114 0.000 1.150 148 E CA -0.859 55.435 56.400 -0.177 0.000 0.942 148 E CB -0.541 28.937 29.700 -0.370 0.000 0.979 148 E HN 0.437 nan 8.360 nan 0.000 0.447 149 P HA 0.340 nan 4.420 nan 0.000 0.290 149 P C -1.058 176.218 177.300 -0.041 0.000 1.302 149 P CA -0.626 62.460 63.100 -0.024 0.000 0.893 149 P CB 1.096 32.766 31.700 -0.049 0.000 1.272 150 V N -0.382 119.462 119.914 -0.115 0.000 2.769 150 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 150 V C 0.380 176.408 176.094 -0.109 0.000 1.061 150 V CA -0.506 61.677 62.300 -0.195 0.000 0.931 150 V CB 1.700 33.239 31.823 -0.473 0.000 1.010 150 V HN 0.840 nan 8.190 nan 0.000 0.433 151 T N 0.449 114.944 114.554 -0.099 0.000 2.925 151 T HA 0.849 5.198 4.350 -0.000 0.000 0.285 151 T C -0.856 173.792 174.700 -0.085 0.000 1.021 151 T CA -0.736 61.322 62.100 -0.070 0.000 1.042 151 T CB 1.796 70.628 68.868 -0.061 0.000 1.037 151 T HN 0.460 nan 8.240 nan 0.000 0.481 152 V N 2.392 122.266 119.914 -0.066 0.000 2.655 152 V HA 0.640 4.759 4.120 -0.000 0.000 0.301 152 V C -0.082 175.961 176.094 -0.085 0.000 1.082 152 V CA -0.815 61.420 62.300 -0.109 0.000 0.899 152 V CB 1.636 33.408 31.823 -0.086 0.000 1.014 152 V HN 1.319 nan 8.190 nan 0.000 0.429 153 S N 2.533 118.146 115.700 -0.145 0.000 2.715 153 S HA 0.869 5.339 4.470 -0.000 0.000 0.307 153 S C -1.544 172.936 174.600 -0.200 0.000 1.119 153 S CA -0.805 57.361 58.200 -0.056 0.000 0.937 153 S CB 2.095 65.287 63.200 -0.013 0.000 1.150 153 S HN 0.533 nan 8.310 nan 0.000 0.521 154 W N 0.350 121.666 121.300 0.027 0.000 2.785 154 W HA 0.517 5.178 4.660 0.000 0.000 0.333 154 W C -0.291 176.254 176.519 0.044 0.000 1.062 154 W CA -0.247 57.129 57.345 0.051 0.000 1.233 154 W CB 0.973 30.479 29.460 0.076 0.000 1.413 154 W HN 0.841 nan 8.180 nan 0.000 0.489 155 N N 1.546 120.412 118.700 0.276 0.000 2.721 155 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 155 N C 0.108 175.671 175.510 0.087 0.000 1.072 155 N CA 1.753 54.899 53.050 0.159 0.000 0.710 155 N CB -1.622 36.965 38.487 0.166 0.000 0.993 155 N HN 0.488 nan 8.380 nan 0.000 0.547 156 S N -3.222 112.509 115.700 0.053 0.000 3.698 156 S HA -0.089 4.381 4.470 -0.000 0.000 0.338 156 S C 1.360 175.981 174.600 0.035 0.000 1.089 156 S CA 1.533 59.745 58.200 0.021 0.000 0.991 156 S CB -1.613 61.592 63.200 0.008 0.000 0.909 156 S HN 1.667 nan 8.310 nan 0.000 0.485 157 G N -0.334 108.505 108.800 0.065 0.000 2.195 157 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.246 157 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.246 157 G C 0.872 175.812 174.900 0.066 0.000 0.984 157 G CA 0.880 46.018 45.100 0.063 0.000 0.633 157 G HN 1.755 nan 8.290 nan 0.000 0.525 158 A N -0.928 121.935 122.820 0.070 0.000 2.066 158 A HA 0.565 4.885 4.320 -0.000 0.000 0.218 158 A C 1.114 178.741 177.584 0.072 0.000 1.157 158 A CA 1.643 53.714 52.037 0.057 0.000 0.670 158 A CB 0.065 19.092 19.000 0.045 0.000 0.804 158 A HN 1.253 nan 8.150 nan 0.000 0.453 159 L N 0.672 121.965 121.223 0.118 0.000 2.298 159 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 159 L C 0.843 177.777 176.870 0.107 0.000 1.013 159 L CA 0.851 55.764 54.840 0.121 0.000 0.824 159 L CB 1.535 43.708 42.059 0.190 0.000 1.221 159 L HN 0.283 nan 8.230 nan 0.000 0.418 160 T N -1.372 113.209 114.554 0.045 0.000 3.105 160 T HA 0.232 4.582 4.350 -0.000 0.000 0.257 160 T C 0.714 175.393 174.700 -0.034 0.000 0.949 160 T CA 0.037 62.149 62.100 0.019 0.000 0.959 160 T CB -0.085 68.791 68.868 0.014 0.000 1.205 160 T HN 0.405 nan 8.240 nan 0.000 0.496 161 S N 1.151 116.829 115.700 -0.037 0.000 2.548 161 S HA 0.501 4.971 4.470 -0.000 0.000 0.277 161 S C 1.355 175.899 174.600 -0.093 0.000 1.315 161 S CA 0.364 58.527 58.200 -0.062 0.000 1.050 161 S CB 0.450 63.628 63.200 -0.036 0.000 0.918 161 S HN 1.157 nan 8.310 nan 0.000 0.497 162 G N 1.601 110.328 108.800 -0.121 0.000 2.176 162 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.252 162 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.252 162 G C -0.091 174.709 174.900 -0.168 0.000 1.024 162 G CA 0.011 45.044 45.100 -0.111 0.000 0.755 162 G HN 0.700 nan 8.290 nan 0.000 0.507 163 V N 0.853 120.618 119.914 -0.249 0.000 2.350 163 V HA 0.501 4.621 4.120 -0.000 0.000 0.276 163 V C 0.038 175.934 176.094 -0.331 0.000 1.028 163 V CA -0.783 61.394 62.300 -0.204 0.000 0.860 163 V CB 1.156 32.933 31.823 -0.077 0.000 0.990 163 V HN 0.395 nan 8.190 nan 0.000 0.453 164 H N 1.793 120.809 119.070 -0.089 0.000 2.638 164 H HA 0.456 5.012 4.556 -0.000 0.000 0.303 164 H C 0.067 175.284 175.328 -0.185 0.000 1.034 164 H CA -0.248 55.666 56.048 -0.224 0.000 1.225 164 H CB 1.061 30.646 29.762 -0.295 0.000 1.394 164 H HN 0.564 nan 8.280 nan 0.000 0.477 165 T N 4.965 119.467 114.554 -0.087 0.000 2.753 165 T HA 0.237 4.587 4.350 -0.000 0.000 0.297 165 T C -0.022 174.645 174.700 -0.055 0.000 0.981 165 T CA -0.533 61.591 62.100 0.040 0.000 0.956 165 T CB -0.179 68.743 68.868 0.091 0.000 0.936 165 T HN 0.234 nan 8.240 nan 0.000 0.463 166 F N 4.654 124.685 119.950 0.135 0.000 2.380 166 F HA 0.408 4.935 4.527 -0.000 0.000 0.325 166 F C -1.295 174.571 175.800 0.108 0.000 1.136 166 F CA -2.181 55.888 58.000 0.114 0.000 1.171 166 F CB 0.126 39.190 39.000 0.107 0.000 1.230 166 F HN 0.335 nan 8.300 nan 0.000 0.554 167 P HA 0.287 nan 4.420 nan 0.000 0.274 167 P C -1.345 176.089 177.300 0.224 0.000 1.246 167 P CA -0.465 62.758 63.100 0.205 0.000 0.795 167 P CB 0.773 32.571 31.700 0.163 0.000 1.006 168 A N 1.194 124.141 122.820 0.212 0.000 2.310 168 A HA 0.460 4.780 4.320 -0.000 0.000 0.299 168 A C -0.181 177.551 177.584 0.246 0.000 1.147 168 A CA -0.628 51.562 52.037 0.254 0.000 0.818 168 A CB 0.598 19.777 19.000 0.299 0.000 1.096 168 A HN 0.426 nan 8.150 nan 0.000 0.495 169 V N 3.308 123.336 119.914 0.191 0.000 2.716 169 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 169 V C -0.600 175.502 176.094 0.013 0.000 1.053 169 V CA -0.743 61.621 62.300 0.107 0.000 0.984 169 V CB 1.501 33.355 31.823 0.051 0.000 1.021 169 V HN 0.911 nan 8.190 nan 0.000 0.467 170 L N 5.376 126.516 121.223 -0.140 0.000 2.282 170 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 170 L C 0.043 176.790 176.870 -0.204 0.000 1.033 170 L CA 0.478 55.071 54.840 -0.412 0.000 0.807 170 L CB 1.391 43.139 42.059 -0.519 0.000 1.209 170 L HN 0.838 nan 8.230 nan 0.000 0.423 171 Q N 1.346 121.033 119.800 -0.189 0.000 2.199 171 Q HA 0.263 4.602 4.340 -0.000 0.000 0.205 171 Q C 1.079 177.021 176.000 -0.096 0.000 1.001 171 Q CA 0.149 55.890 55.803 -0.104 0.000 1.019 171 Q CB 1.363 30.057 28.738 -0.072 0.000 1.132 171 Q HN 0.794 nan 8.270 nan 0.000 0.530 172 S N -0.099 115.564 115.700 -0.062 0.000 2.400 172 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 172 S C 1.770 176.335 174.600 -0.059 0.000 1.025 172 S CA 1.965 60.134 58.200 -0.050 0.000 0.993 172 S CB -0.396 62.784 63.200 -0.034 0.000 0.808 172 S HN 0.681 nan 8.310 nan 0.000 0.478 173 S N 0.302 115.964 115.700 -0.063 0.000 2.420 173 S HA 0.103 4.573 4.470 -0.000 0.000 0.237 173 S C 1.839 176.389 174.600 -0.083 0.000 1.023 173 S CA 1.405 59.568 58.200 -0.061 0.000 0.991 173 S CB -1.306 61.865 63.200 -0.048 0.000 0.792 173 S HN 1.629 nan 8.310 nan 0.000 0.488 174 G N 0.222 108.956 108.800 -0.110 0.000 2.159 174 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.227 174 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.227 174 G C -0.171 174.646 174.900 -0.138 0.000 0.986 174 G CA 0.188 45.207 45.100 -0.134 0.000 0.651 174 G HN 0.554 nan 8.290 nan 0.000 0.523 175 L N -0.707 120.435 121.223 -0.136 0.000 2.323 175 L HA 0.736 5.076 4.340 -0.000 0.000 0.265 175 L C -0.012 176.712 176.870 -0.244 0.000 1.012 175 L CA -1.645 53.146 54.840 -0.082 0.000 0.820 175 L CB 1.404 43.455 42.059 -0.014 0.000 1.334 175 L HN 0.048 nan 8.230 nan 0.000 0.427 176 Y N -0.161 119.975 120.300 -0.272 0.000 2.352 176 Y HA 0.465 5.015 4.550 -0.000 0.000 0.326 176 Y C 0.230 175.905 175.900 -0.375 0.000 1.166 176 Y CA -0.170 57.654 58.100 -0.461 0.000 1.182 176 Y CB 1.966 39.836 38.460 -0.984 0.000 1.216 176 Y HN 0.416 nan 8.280 nan 0.000 0.474 177 S N 3.274 119.002 115.700 0.046 0.000 2.548 177 S HA 0.783 5.253 4.470 -0.000 0.000 0.286 177 S C -1.459 173.293 174.600 0.254 0.000 1.098 177 S CA -0.753 57.557 58.200 0.184 0.000 0.930 177 S CB 1.673 64.949 63.200 0.125 0.000 1.070 177 S HN 0.526 nan 8.310 nan 0.000 0.480 178 L N -0.560 120.850 121.223 0.310 0.000 2.403 178 L HA 0.986 5.326 4.340 -0.000 0.000 0.253 178 L C -0.835 176.172 176.870 0.229 0.000 1.045 178 L CA -0.453 54.548 54.840 0.267 0.000 0.845 178 L CB 1.537 43.777 42.059 0.301 0.000 1.447 178 L HN 0.490 nan 8.230 nan 0.000 0.411 179 S N 0.019 115.870 115.700 0.252 0.000 2.536 179 S HA 0.786 5.256 4.470 -0.000 0.000 0.287 179 S C -1.085 173.750 174.600 0.391 0.000 1.101 179 S CA -0.608 57.752 58.200 0.267 0.000 0.950 179 S CB 1.675 64.985 63.200 0.183 0.000 1.056 179 S HN 0.858 nan 8.310 nan 0.000 0.481 180 S N 1.724 117.646 115.700 0.370 0.000 2.500 180 S HA 0.817 5.287 4.470 -0.000 0.000 0.301 180 S C -0.809 174.106 174.600 0.524 0.000 1.092 180 S CA -0.581 57.895 58.200 0.460 0.000 1.030 180 S CB 0.649 64.123 63.200 0.456 0.000 1.031 180 S HN 0.835 nan 8.310 nan 0.000 0.483 181 V N 2.283 122.443 119.914 0.411 0.000 2.925 181 V HA 0.927 5.047 4.120 -0.000 0.000 0.311 181 V C -0.756 175.317 176.094 -0.035 0.000 1.104 181 V CA -0.761 61.660 62.300 0.202 0.000 0.954 181 V CB 1.365 33.304 31.823 0.193 0.000 1.022 181 V HN 0.651 nan 8.190 nan 0.000 0.427 182 V N 2.401 122.097 119.914 -0.364 0.000 2.680 182 V HA 0.710 4.830 4.120 -0.000 0.000 0.309 182 V C 0.069 175.973 176.094 -0.317 0.000 1.052 182 V CA 0.117 62.142 62.300 -0.459 0.000 0.908 182 V CB 2.422 33.681 31.823 -0.941 0.000 1.001 182 V HN 1.178 nan 8.190 nan 0.000 0.431 183 T N 5.692 120.134 114.554 -0.187 0.000 2.767 183 T HA 0.654 5.004 4.350 -0.000 0.000 0.288 183 T C -0.592 174.004 174.700 -0.173 0.000 0.963 183 T CA -0.068 61.948 62.100 -0.140 0.000 1.019 183 T CB 0.961 69.808 68.868 -0.034 0.000 0.923 183 T HN 1.069 nan 8.240 nan 0.000 0.468 184 V N 2.727 122.525 119.914 -0.193 0.000 3.114 184 V HA 0.811 4.931 4.120 -0.000 0.000 0.308 184 V C -3.084 172.963 176.094 -0.078 0.000 1.168 184 V CA -3.202 59.005 62.300 -0.156 0.000 1.015 184 V CB 1.840 33.468 31.823 -0.324 0.000 1.050 184 V HN 0.489 nan 8.190 nan 0.000 0.433 185 P HA 0.241 nan 4.420 nan 0.000 0.271 185 P C 0.867 178.172 177.300 0.008 0.000 1.216 185 P CA 0.308 63.409 63.100 0.001 0.000 0.771 185 P CB 1.151 32.865 31.700 0.023 0.000 0.864 186 S N 1.015 116.715 115.700 -0.000 0.000 2.481 186 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 186 S C 1.657 176.273 174.600 0.027 0.000 0.996 186 S CA 1.108 59.312 58.200 0.006 0.000 0.942 186 S CB -1.205 61.994 63.200 -0.003 0.000 0.768 186 S HN 0.483 nan 8.310 nan 0.000 0.520 187 S N 2.025 117.741 115.700 0.028 0.000 2.474 187 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 187 S C 1.822 176.451 174.600 0.048 0.000 0.997 187 S CA 0.913 59.132 58.200 0.032 0.000 0.949 187 S CB -0.768 62.447 63.200 0.024 0.000 0.766 187 S HN 0.786 nan 8.310 nan 0.000 0.517 188 S N 0.778 116.523 115.700 0.074 0.000 2.548 188 S HA 0.325 4.795 4.470 -0.000 0.000 0.215 188 S C 0.461 175.153 174.600 0.152 0.000 0.976 188 S CA -0.671 57.594 58.200 0.107 0.000 0.908 188 S CB -0.668 62.624 63.200 0.153 0.000 0.781 188 S HN 0.493 nan 8.310 nan 0.000 0.519 189 L N 2.110 123.417 121.223 0.139 0.000 2.462 189 L HA 0.470 4.810 4.340 -0.000 0.000 0.272 189 L C 1.579 178.507 176.870 0.096 0.000 1.166 189 L CA 0.616 55.547 54.840 0.151 0.000 0.880 189 L CB 0.183 42.300 42.059 0.097 0.000 1.142 189 L HN 0.509 nan 8.230 nan 0.000 0.473 190 G N 1.754 110.609 108.800 0.091 0.000 2.213 190 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.236 190 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.236 190 G C 0.763 175.679 174.900 0.027 0.000 0.991 190 G CA 0.683 45.814 45.100 0.052 0.000 0.629 190 G HN 0.713 nan 8.290 nan 0.000 0.517 191 T N -2.063 112.504 114.554 0.021 0.000 3.058 191 T HA 0.391 4.741 4.350 -0.000 0.000 0.247 191 T C 1.020 175.688 174.700 -0.053 0.000 0.987 191 T CA 1.433 63.529 62.100 -0.007 0.000 1.062 191 T CB 0.232 69.102 68.868 0.002 0.000 1.048 191 T HN 0.522 nan 8.240 nan 0.000 0.468 192 Q N 2.047 121.794 119.800 -0.088 0.000 2.417 192 Q HA 0.462 4.801 4.340 -0.000 0.000 0.241 192 Q C -1.054 174.728 176.000 -0.362 0.000 1.008 192 Q CA 0.483 56.124 55.803 -0.270 0.000 0.901 192 Q CB 0.907 29.404 28.738 -0.401 0.000 1.259 192 Q HN 0.360 nan 8.270 nan 0.000 0.489 193 T N 3.696 117.987 114.554 -0.438 0.000 2.812 193 T HA 0.415 4.765 4.350 -0.000 0.000 0.282 193 T C -1.340 173.133 174.700 -0.378 0.000 0.990 193 T CA -0.219 61.705 62.100 -0.293 0.000 0.960 193 T CB 0.219 69.022 68.868 -0.108 0.000 0.948 193 T HN 0.382 nan 8.240 nan 0.000 0.438 194 Y N 3.259 123.640 120.300 0.135 0.000 2.491 194 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 194 Y C 0.233 176.337 175.900 0.339 0.000 0.969 194 Y CA -1.075 57.173 58.100 0.247 0.000 1.241 194 Y CB 0.308 38.881 38.460 0.188 0.000 1.105 194 Y HN 0.470 nan 8.280 nan 0.000 0.503 195 I N 3.976 124.787 120.570 0.402 0.000 2.404 195 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 195 I C -0.289 175.797 176.117 -0.053 0.000 0.992 195 I CA -0.974 60.430 61.300 0.173 0.000 1.149 195 I CB 1.178 39.216 38.000 0.064 0.000 1.315 195 I HN 0.585 nan 8.210 nan 0.000 0.446 196 c N 3.150 121.466 118.600 -0.474 0.000 2.341 196 c HA 0.594 5.164 4.570 -0.000 0.000 0.338 196 c C -0.253 173.535 174.090 -0.503 0.000 1.257 196 c CA -0.785 54.927 56.329 -1.028 0.000 1.883 196 c CB -0.134 41.487 42.510 -1.481 0.000 2.334 196 c HN 0.823 nan 8.230 nan 0.000 0.524 197 N N 2.224 120.663 118.700 -0.434 0.000 2.621 197 N HA 0.494 5.234 4.740 -0.000 0.000 0.237 197 N C -0.913 174.464 175.510 -0.221 0.000 0.997 197 N CA -0.445 52.459 53.050 -0.244 0.000 0.918 197 N CB 1.559 39.952 38.487 -0.158 0.000 1.122 197 N HN 0.635 nan 8.380 nan 0.000 0.510 198 V N 1.923 121.719 119.914 -0.197 0.000 2.432 198 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 198 V C -0.044 175.976 176.094 -0.123 0.000 1.043 198 V CA -0.563 61.636 62.300 -0.168 0.000 0.925 198 V CB 1.005 32.726 31.823 -0.170 0.000 0.985 198 V HN 0.647 nan 8.190 nan 0.000 0.466 199 N N 2.373 121.008 118.700 -0.108 0.000 2.346 199 N HA 0.274 5.014 4.740 -0.000 0.000 0.289 199 N C -0.961 174.517 175.510 -0.053 0.000 1.027 199 N CA -0.505 52.501 53.050 -0.074 0.000 0.864 199 N CB 1.322 39.766 38.487 -0.071 0.000 1.370 199 N HN 0.814 nan 8.380 nan 0.000 0.481 200 H N 3.715 122.695 119.070 -0.151 0.000 2.632 200 H HA 0.225 4.781 4.556 -0.000 0.000 0.258 200 H C 0.337 175.608 175.328 -0.095 0.000 1.278 200 H CA -0.229 55.721 56.048 -0.162 0.000 1.352 200 H CB 0.716 30.377 29.762 -0.169 0.000 1.418 200 H HN 0.573 nan 8.280 nan 0.000 0.513 201 K N 2.704 122.956 120.400 -0.247 0.000 2.113 201 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 201 K C -1.028 175.405 176.600 -0.280 0.000 1.047 201 K CA 1.426 57.587 56.287 -0.210 0.000 0.928 201 K CB -0.581 31.825 32.500 -0.156 0.000 0.716 201 K HN 0.461 nan 8.250 nan 0.000 0.446 202 P HA -0.203 nan 4.420 nan 0.000 0.213 202 P C 1.201 178.376 177.300 -0.208 0.000 1.170 202 P CA 1.849 64.718 63.100 -0.386 0.000 0.902 202 P CB -0.026 31.341 31.700 -0.554 0.000 0.789 203 S N -2.535 113.066 115.700 -0.165 0.000 2.671 203 S HA 0.077 4.547 4.470 -0.000 0.000 0.220 203 S C 0.321 174.946 174.600 0.042 0.000 0.951 203 S CA -0.191 58.056 58.200 0.079 0.000 0.932 203 S CB -1.616 61.752 63.200 0.281 0.000 0.777 203 S HN 0.101 nan 8.310 nan 0.000 0.508 204 N N 0.982 119.664 118.700 -0.031 0.000 2.669 204 N HA -0.137 4.603 4.740 -0.000 0.000 0.266 204 N C -1.088 174.426 175.510 0.008 0.000 1.024 204 N CA 1.069 54.106 53.050 -0.023 0.000 0.766 204 N CB -1.322 37.152 38.487 -0.021 0.000 0.898 204 N HN 0.371 nan 8.380 nan 0.000 0.548 205 T N 1.146 115.719 114.554 0.031 0.000 2.809 205 T HA 0.354 4.704 4.350 -0.000 0.000 0.284 205 T C -0.147 174.552 174.700 -0.002 0.000 0.992 205 T CA -0.613 61.504 62.100 0.028 0.000 0.957 205 T CB 1.201 70.106 68.868 0.062 0.000 0.942 205 T HN 0.047 nan 8.240 nan 0.000 0.439 206 K N 2.904 123.289 120.400 -0.025 0.000 2.358 206 K HA 0.710 5.030 4.320 -0.000 0.000 0.260 206 K C -1.122 175.445 176.600 -0.055 0.000 0.956 206 K CA -0.749 55.511 56.287 -0.045 0.000 0.834 206 K CB 2.161 34.635 32.500 -0.044 0.000 1.102 206 K HN 0.280 nan 8.250 nan 0.000 0.431 207 V N 2.280 122.148 119.914 -0.077 0.000 2.823 207 V HA 0.341 4.460 4.120 -0.000 0.000 0.312 207 V C -0.870 175.161 176.094 -0.104 0.000 1.072 207 V CA -1.003 61.245 62.300 -0.086 0.000 0.937 207 V CB 2.252 34.014 31.823 -0.101 0.000 1.013 207 V HN 0.704 nan 8.190 nan 0.000 0.430 208 D N 3.049 123.394 120.400 -0.091 0.000 2.375 208 D HA 0.488 5.128 4.640 -0.000 0.000 0.247 208 D C -0.630 175.620 176.300 -0.084 0.000 1.061 208 D CA -0.564 53.377 54.000 -0.098 0.000 0.834 208 D CB 2.357 43.116 40.800 -0.068 0.000 1.247 208 D HN 0.190 nan 8.370 nan 0.000 0.489 209 K N 1.901 122.243 120.400 -0.097 0.000 2.463 209 K HA 0.334 4.654 4.320 -0.000 0.000 0.255 209 K C -0.476 176.127 176.600 0.004 0.000 0.942 209 K CA -0.665 55.592 56.287 -0.051 0.000 0.814 209 K CB 1.829 34.292 32.500 -0.062 0.000 1.122 209 K HN 0.317 nan 8.250 nan 0.000 0.425 210 R N 1.632 122.157 120.500 0.042 0.000 2.347 210 R HA 0.233 4.573 4.340 -0.000 0.000 0.304 210 R C -0.099 176.283 176.300 0.136 0.000 1.072 210 R CA -0.347 55.811 56.100 0.098 0.000 0.980 210 R CB 0.643 30.987 30.300 0.073 0.000 0.986 210 R HN 0.147 nan 8.270 nan 0.000 0.448 211 V N 3.616 123.663 119.914 0.222 0.000 2.394 211 V HA 0.309 4.429 4.120 -0.000 0.000 0.282 211 V C 0.175 176.394 176.094 0.209 0.000 1.031 211 V CA -0.337 62.099 62.300 0.226 0.000 0.881 211 V CB 1.243 33.256 31.823 0.316 0.000 0.982 211 V HN 0.788 nan 8.190 nan 0.000 0.451 212 E N 3.942 124.231 120.200 0.148 0.000 2.413 212 E HA 0.519 4.869 4.350 -0.000 0.000 0.277 212 E C -2.606 174.051 176.600 0.094 0.000 0.958 212 E CA -1.644 54.833 56.400 0.127 0.000 0.779 212 E CB 2.438 32.202 29.700 0.105 0.000 1.278 212 E HN 0.505 nan 8.360 nan 0.000 0.456 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.135 63.100 0.058 0.000 0.800 213 P CB 0.000 31.732 31.700 0.053 0.000 0.726