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 3l95_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFS SYWIHWVRQA PGKGLEWVAR DATA SEQUENCE INPPRSNQYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARGSGFRM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.568 176.600 -0.053 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 V N 2.246 122.044 119.914 -0.193 0.000 2.521 2 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 2 V C 0.235 176.216 176.094 -0.187 0.000 1.034 2 V CA 0.608 62.750 62.300 -0.264 0.000 1.045 2 V CB 0.881 32.076 31.823 -1.047 0.000 0.974 2 V HN 0.462 nan 8.190 nan 0.000 0.480 3 Q N 4.432 124.246 119.800 0.024 0.000 2.375 3 Q HA 0.708 5.047 4.340 -0.000 0.000 0.271 3 Q C -1.704 174.362 176.000 0.110 0.000 1.074 3 Q CA -0.499 55.330 55.803 0.044 0.000 0.808 3 Q CB 1.915 30.667 28.738 0.023 0.000 1.327 3 Q HN 0.598 nan 8.270 nan 0.000 0.441 4 L N 3.265 124.545 121.223 0.094 0.000 2.376 4 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 4 L C -1.300 175.608 176.870 0.063 0.000 0.987 4 L CA -0.525 54.368 54.840 0.088 0.000 0.828 4 L CB 2.227 44.335 42.059 0.082 0.000 1.249 4 L HN 0.493 nan 8.230 nan 0.000 0.409 5 V N 2.914 122.849 119.914 0.035 0.000 2.350 5 V HA 0.422 4.542 4.120 -0.000 0.000 0.285 5 V C 0.198 176.312 176.094 0.034 0.000 1.014 5 V CA -0.708 61.611 62.300 0.031 0.000 0.831 5 V CB 1.373 33.203 31.823 0.011 0.000 1.000 5 V HN 0.698 nan 8.190 nan 0.000 0.433 6 E N 2.820 123.055 120.200 0.058 0.000 2.292 6 E HA 0.812 5.162 4.350 -0.000 0.000 0.258 6 E C -0.158 176.486 176.600 0.073 0.000 1.115 6 E CA -0.029 56.425 56.400 0.089 0.000 0.929 6 E CB 1.535 31.304 29.700 0.116 0.000 1.161 6 E HN 0.946 nan 8.360 nan 0.000 0.453 7 S N -1.150 114.605 115.700 0.091 0.000 2.690 7 S HA 0.479 4.949 4.470 -0.000 0.000 0.264 7 S C 0.321 174.945 174.600 0.040 0.000 1.040 7 S CA -0.572 57.657 58.200 0.049 0.000 0.869 7 S CB 0.662 63.878 63.200 0.028 0.000 1.132 7 S HN 1.009 nan 8.310 nan 0.000 0.474 8 G N -0.650 108.152 108.800 0.004 0.000 2.176 8 G HA2 0.127 4.087 3.960 -0.000 0.000 0.232 8 G HA3 0.127 4.087 3.960 -0.000 0.000 0.232 8 G C 0.818 175.685 174.900 -0.054 0.000 0.986 8 G CA 0.344 45.430 45.100 -0.023 0.000 0.643 8 G HN 1.702 nan 8.290 nan 0.000 0.522 9 G N -0.610 108.164 108.800 -0.042 0.000 2.570 9 G HA2 0.778 4.738 3.960 -0.000 0.000 0.276 9 G HA3 0.778 4.738 3.960 -0.000 0.000 0.276 9 G C 0.850 175.722 174.900 -0.046 0.000 1.346 9 G CA 1.186 46.255 45.100 -0.051 0.000 1.034 9 G HN 1.953 nan 8.290 nan 0.000 0.512 10 G N -2.033 106.747 108.800 -0.034 0.000 2.298 10 G HA2 0.247 4.207 3.960 -0.000 0.000 0.309 10 G HA3 0.247 4.207 3.960 -0.000 0.000 0.309 10 G C -0.856 174.039 174.900 -0.008 0.000 1.279 10 G CA -0.282 44.801 45.100 -0.028 0.000 1.042 10 G HN 1.163 nan 8.290 nan 0.000 0.480 11 L N 0.295 121.524 121.223 0.010 0.000 2.380 11 L HA 0.671 5.011 4.340 -0.000 0.000 0.273 11 L C -0.079 176.809 176.870 0.029 0.000 1.138 11 L CA -0.507 54.359 54.840 0.042 0.000 0.832 11 L CB 0.896 43.007 42.059 0.087 0.000 1.124 11 L HN 0.776 nan 8.230 nan 0.000 0.454 12 V N 3.764 123.701 119.914 0.037 0.000 2.932 12 V HA 0.306 4.426 4.120 -0.000 0.000 0.307 12 V C -0.689 175.429 176.094 0.040 0.000 1.147 12 V CA -1.024 61.289 62.300 0.022 0.000 0.951 12 V CB 1.592 33.409 31.823 -0.009 0.000 1.031 12 V HN 0.808 nan 8.190 nan 0.000 0.426 13 Q N 2.384 122.204 119.800 0.033 0.000 2.394 13 Q HA 0.397 4.737 4.340 -0.000 0.000 0.248 13 Q C -2.692 173.328 176.000 0.033 0.000 0.992 13 Q CA -1.679 54.147 55.803 0.038 0.000 0.888 13 Q CB 0.270 29.025 28.738 0.029 0.000 1.257 13 Q HN 0.459 nan 8.270 nan 0.000 0.462 14 P HA 0.104 nan 4.420 nan 0.000 0.268 14 P C 0.482 177.798 177.300 0.026 0.000 1.204 14 P CA 1.220 64.342 63.100 0.037 0.000 0.768 14 P CB 0.352 32.075 31.700 0.038 0.000 0.842 15 G N 1.647 110.463 108.800 0.026 0.000 2.179 15 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.260 15 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.260 15 G C 0.546 175.451 174.900 0.008 0.000 0.977 15 G CA -0.156 44.955 45.100 0.017 0.000 0.641 15 G HN 0.895 nan 8.290 nan 0.000 0.533 16 G N -0.355 108.448 108.800 0.006 0.000 2.522 16 G HA2 0.745 4.705 3.960 -0.000 0.000 0.304 16 G HA3 0.745 4.705 3.960 -0.000 0.000 0.304 16 G C 0.236 175.119 174.900 -0.029 0.000 1.210 16 G CA 0.629 45.722 45.100 -0.011 0.000 0.960 16 G HN 1.516 nan 8.290 nan 0.000 0.497 17 S N -1.310 114.358 115.700 -0.052 0.000 2.537 17 S HA 0.692 5.162 4.470 -0.000 0.000 0.301 17 S C -0.994 173.533 174.600 -0.121 0.000 1.092 17 S CA -0.746 57.399 58.200 -0.092 0.000 1.048 17 S CB 1.918 65.064 63.200 -0.090 0.000 1.053 17 S HN 0.686 nan 8.310 nan 0.000 0.501 18 L N 2.232 123.340 121.223 -0.191 0.000 2.518 18 L HA 0.458 4.798 4.340 -0.000 0.000 0.262 18 L C -0.206 176.489 176.870 -0.291 0.000 0.982 18 L CA -0.353 54.360 54.840 -0.212 0.000 0.873 18 L CB 1.547 43.478 42.059 -0.214 0.000 1.198 18 L HN 0.911 nan 8.230 nan 0.000 0.427 19 R N 4.596 124.964 120.500 -0.219 0.000 2.401 19 R HA 0.443 4.783 4.340 -0.000 0.000 0.299 19 R C -1.166 175.014 176.300 -0.201 0.000 1.064 19 R CA -0.063 55.908 56.100 -0.214 0.000 1.000 19 R CB 0.344 30.569 30.300 -0.126 0.000 0.973 19 R HN 0.684 nan 8.270 nan 0.000 0.438 20 L N 2.488 123.535 121.223 -0.293 0.000 2.332 20 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 20 L C -0.271 176.574 176.870 -0.042 0.000 1.016 20 L CA -0.745 53.956 54.840 -0.232 0.000 0.809 20 L CB 2.212 43.975 42.059 -0.493 0.000 1.280 20 L HN 0.753 nan 8.230 nan 0.000 0.447 21 S N -0.515 115.279 115.700 0.157 0.000 2.565 21 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 21 S C -1.642 173.094 174.600 0.227 0.000 1.153 21 S CA -0.683 57.626 58.200 0.182 0.000 0.835 21 S CB 1.906 65.136 63.200 0.051 0.000 1.122 21 S HN 0.689 nan 8.310 nan 0.000 0.462 22 c N 2.078 120.722 118.600 0.074 0.000 2.516 22 c HA 0.807 5.377 4.570 -0.000 0.000 0.338 22 c C -0.169 173.880 174.090 -0.068 0.000 1.132 22 c CA -0.168 56.170 56.329 0.016 0.000 1.310 22 c CB -0.429 42.029 42.510 -0.087 0.000 1.898 22 c HN 1.109 nan 8.230 nan 0.000 0.452 23 A N 4.887 127.672 122.820 -0.058 0.000 2.316 23 A HA 0.719 5.039 4.320 -0.000 0.000 0.311 23 A C 0.457 178.003 177.584 -0.063 0.000 1.339 23 A CA 0.239 52.217 52.037 -0.099 0.000 0.960 23 A CB 0.171 19.122 19.000 -0.081 0.000 1.152 23 A HN 1.688 nan 8.150 nan 0.000 0.547 24 A N 2.390 125.154 122.820 -0.092 0.000 2.302 24 A HA 0.815 5.135 4.320 -0.000 0.000 0.285 24 A C 0.417 177.852 177.584 -0.248 0.000 1.105 24 A CA 0.240 52.259 52.037 -0.031 0.000 0.816 24 A CB 0.573 19.685 19.000 0.187 0.000 1.067 24 A HN 2.109 nan 8.150 nan 0.000 0.489 25 S N -0.149 115.382 115.700 -0.282 0.000 2.558 25 S HA 0.533 5.003 4.470 -0.000 0.000 0.277 25 S C 0.065 174.559 174.600 -0.178 0.000 1.143 25 S CA 0.643 58.680 58.200 -0.273 0.000 0.865 25 S CB 0.620 63.744 63.200 -0.126 0.000 1.102 25 S HN 2.760 nan 8.310 nan 0.000 0.454 26 G N 1.793 110.497 108.800 -0.160 0.000 2.132 26 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.228 26 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.228 26 G C -0.197 174.794 174.900 0.153 0.000 1.000 26 G CA 0.620 45.721 45.100 0.002 0.000 0.693 26 G HN 2.067 nan 8.290 nan 0.000 0.515 27 F N -2.541 117.417 119.950 0.014 0.000 2.744 27 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 27 F C 0.035 175.935 175.800 0.167 0.000 1.144 27 F CA -0.921 57.129 58.000 0.083 0.000 0.938 27 F CB 0.231 39.257 39.000 0.042 0.000 1.292 27 F HN 0.488 nan 8.300 nan 0.000 0.444 28 T N 0.205 114.980 114.554 0.369 0.000 2.765 28 T HA 0.093 4.443 4.350 -0.000 0.000 0.284 28 T C 0.531 175.447 174.700 0.360 0.000 0.946 28 T CA -0.153 62.091 62.100 0.240 0.000 1.185 28 T CB 0.053 69.020 68.868 0.164 0.000 0.887 28 T HN 0.650 nan 8.240 nan 0.000 0.532 29 F N 3.630 123.587 119.950 0.012 0.000 2.134 29 F HA -0.109 4.418 4.527 0.000 0.000 0.299 29 F C 2.543 178.445 175.800 0.171 0.000 1.097 29 F CA 1.869 59.906 58.000 0.062 0.000 1.264 29 F CB -0.666 38.294 39.000 -0.066 0.000 1.001 29 F HN 0.728 nan 8.300 nan 0.000 0.479 30 S N -1.516 114.246 115.700 0.104 0.000 2.442 30 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 30 S C 1.871 176.430 174.600 -0.068 0.000 1.007 30 S CA 1.287 59.480 58.200 -0.011 0.000 0.965 30 S CB -0.800 62.424 63.200 0.041 0.000 0.773 30 S HN 0.304 nan 8.310 nan 0.000 0.504 31 S N 0.158 115.795 115.700 -0.105 0.000 2.593 31 S HA 0.327 4.797 4.470 -0.000 0.000 0.217 31 S C -0.653 173.556 174.600 -0.652 0.000 0.966 31 S CA -0.235 57.735 58.200 -0.384 0.000 0.914 31 S CB -0.173 62.715 63.200 -0.521 0.000 0.776 31 S HN 0.646 nan 8.310 nan 0.000 0.523 32 Y N -0.961 119.363 120.300 0.040 0.000 2.524 32 Y HA 0.450 5.000 4.550 -0.000 0.000 0.347 32 Y C -0.524 175.431 175.900 0.091 0.000 1.005 32 Y CA -1.879 56.237 58.100 0.027 0.000 1.025 32 Y CB 0.494 38.940 38.460 -0.023 0.000 1.275 32 Y HN 0.061 nan 8.280 nan 0.000 0.460 33 W N 3.107 124.413 121.300 0.011 0.000 2.158 33 W HA 0.404 5.064 4.660 -0.001 0.000 0.339 33 W C -0.516 175.889 176.519 -0.190 0.000 1.294 33 W CA -0.926 56.331 57.345 -0.146 0.000 1.231 33 W CB 0.205 29.529 29.460 -0.227 0.000 1.143 33 W HN 0.266 nan 8.180 nan 0.000 0.571 34 I N 3.252 123.770 120.570 -0.087 0.000 2.411 34 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 34 I C -0.244 175.746 176.117 -0.213 0.000 1.012 34 I CA -0.758 60.467 61.300 -0.127 0.000 1.119 34 I CB 0.816 38.762 38.000 -0.089 0.000 1.261 34 I HN 0.285 nan 8.210 nan 0.000 0.448 35 H N 3.913 122.974 119.070 -0.015 0.000 2.499 35 H HA 0.472 5.028 4.556 -0.000 0.000 0.352 35 H C -1.369 173.869 175.328 -0.149 0.000 1.237 35 H CA -0.166 55.935 56.048 0.089 0.000 1.343 35 H CB 0.879 30.809 29.762 0.281 0.000 1.578 35 H HN 0.434 nan 8.280 nan 0.000 0.577 36 W N 0.262 121.618 121.300 0.093 0.000 2.785 36 W HA 0.588 5.248 4.660 -0.000 0.000 0.333 36 W C -1.316 175.217 176.519 0.023 0.000 1.062 36 W CA -0.555 56.829 57.345 0.065 0.000 1.233 36 W CB 1.666 31.158 29.460 0.054 0.000 1.413 36 W HN 0.230 nan 8.180 nan 0.000 0.489 37 V N 3.948 124.115 119.914 0.421 0.000 2.686 37 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 37 V C -0.388 175.945 176.094 0.398 0.000 1.065 37 V CA -1.267 61.259 62.300 0.377 0.000 0.894 37 V CB 1.873 33.963 31.823 0.446 0.000 1.004 37 V HN 0.576 nan 8.190 nan 0.000 0.424 38 R N 3.476 124.093 120.500 0.195 0.000 2.778 38 R HA 0.826 5.166 4.340 -0.000 0.000 0.277 38 R C -0.999 175.312 176.300 0.017 0.000 0.977 38 R CA -0.844 55.197 56.100 -0.098 0.000 0.950 38 R CB 2.415 32.362 30.300 -0.589 0.000 1.165 38 R HN 0.667 nan 8.270 nan 0.000 0.474 39 Q N 1.934 121.721 119.800 -0.022 0.000 2.292 39 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 39 Q C -1.352 174.635 176.000 -0.020 0.000 1.024 39 Q CA -0.663 55.169 55.803 0.048 0.000 0.768 39 Q CB 2.270 31.111 28.738 0.171 0.000 1.250 39 Q HN 0.851 nan 8.270 nan 0.000 0.447 40 A N 4.439 127.257 122.820 -0.003 0.000 2.287 40 A HA 0.648 4.968 4.320 -0.000 0.000 0.273 40 A C -2.382 175.217 177.584 0.026 0.000 1.091 40 A CA -1.341 50.699 52.037 0.005 0.000 0.817 40 A CB -0.023 18.988 19.000 0.019 0.000 1.069 40 A HN 0.592 nan 8.150 nan 0.000 0.492 41 P HA 0.322 nan 4.420 nan 0.000 0.271 41 P C 0.570 177.895 177.300 0.040 0.000 1.226 41 P CA 1.538 64.661 63.100 0.039 0.000 0.765 41 P CB 0.596 32.324 31.700 0.047 0.000 0.835 42 G N 1.815 110.638 108.800 0.038 0.000 2.272 42 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 42 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 42 G C -0.110 174.810 174.900 0.033 0.000 1.067 42 G CA 0.018 45.139 45.100 0.035 0.000 0.902 42 G HN 0.582 nan 8.290 nan 0.000 0.500 43 K N -1.470 118.950 120.400 0.033 0.000 2.533 43 K HA 0.642 4.962 4.320 -0.000 0.000 0.284 43 K C 0.597 177.218 176.600 0.035 0.000 1.025 43 K CA -0.473 55.834 56.287 0.033 0.000 0.900 43 K CB 1.564 34.085 32.500 0.035 0.000 1.519 43 K HN 0.374 nan 8.250 nan 0.000 0.432 44 G N 0.494 109.317 108.800 0.037 0.000 2.535 44 G HA2 0.497 4.457 3.960 -0.000 0.000 0.303 44 G HA3 0.497 4.457 3.960 -0.000 0.000 0.303 44 G C -0.488 174.449 174.900 0.063 0.000 1.237 44 G CA -0.760 44.364 45.100 0.040 0.000 0.986 44 G HN 0.342 nan 8.290 nan 0.000 0.494 45 L N -0.052 121.216 121.223 0.075 0.000 2.439 45 L HA 0.330 4.670 4.340 -0.000 0.000 0.269 45 L C 0.566 177.529 176.870 0.154 0.000 1.179 45 L CA 0.137 55.054 54.840 0.129 0.000 0.828 45 L CB 1.000 43.146 42.059 0.146 0.000 1.106 45 L HN 0.532 nan 8.230 nan 0.000 0.467 46 E N 2.854 123.164 120.200 0.184 0.000 2.373 46 E HA 0.066 4.415 4.350 -0.000 0.000 0.251 46 E C -1.359 175.401 176.600 0.267 0.000 0.923 46 E CA -0.748 55.773 56.400 0.201 0.000 0.798 46 E CB 0.784 30.562 29.700 0.131 0.000 1.303 46 E HN 0.513 nan 8.360 nan 0.000 0.412 47 W N 5.672 127.066 121.300 0.157 0.000 2.385 47 W HA -0.015 4.646 4.660 0.000 0.000 0.336 47 W C -0.141 176.502 176.519 0.207 0.000 1.351 47 W CA 0.409 57.865 57.345 0.185 0.000 1.295 47 W CB 0.746 30.289 29.460 0.139 0.000 1.239 47 W HN 0.374 nan 8.180 nan 0.000 0.565 48 V N 5.390 124.970 119.914 -0.557 0.000 2.806 48 V HA 0.428 4.548 4.120 -0.000 0.000 0.239 48 V C 0.938 176.476 176.094 -0.926 0.000 1.113 48 V CA 1.142 63.177 62.300 -0.441 0.000 1.137 48 V CB -0.372 31.488 31.823 0.062 0.000 0.865 48 V HN 0.739 nan 8.190 nan 0.000 0.482 49 A N 0.427 122.568 122.820 -1.131 0.000 2.564 49 A HA 0.897 5.217 4.320 -0.000 0.000 0.291 49 A C -1.253 176.201 177.584 -0.217 0.000 1.102 49 A CA -0.555 51.065 52.037 -0.695 0.000 0.660 49 A CB 1.765 20.729 19.000 -0.061 0.000 1.283 49 A HN 0.444 nan 8.150 nan 0.000 0.430 50 R N -0.588 119.918 120.500 0.010 0.000 2.716 50 R HA 0.870 5.210 4.340 -0.000 0.000 0.271 50 R C -1.697 174.447 176.300 -0.260 0.000 1.028 50 R CA -0.408 55.682 56.100 -0.016 0.000 0.883 50 R CB 0.822 31.127 30.300 0.008 0.000 1.250 50 R HN 1.327 nan 8.270 nan 0.000 0.465 51 I N 0.926 121.294 120.570 -0.338 0.000 2.752 51 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 51 I C -1.535 174.314 176.117 -0.445 0.000 1.219 51 I CA -0.874 60.223 61.300 -0.339 0.000 1.030 51 I CB 2.560 40.500 38.000 -0.101 0.000 1.259 51 I HN 0.821 nan 8.210 nan 0.000 0.423 52 N N 8.262 126.700 118.700 -0.437 0.000 2.500 52 N HA 0.422 5.162 4.740 -0.000 0.000 0.236 52 N C -2.166 173.285 175.510 -0.097 0.000 1.022 52 N CA -2.390 50.524 53.050 -0.226 0.000 0.935 52 N CB 1.444 39.879 38.487 -0.087 0.000 1.147 52 N HN 0.252 nan 8.380 nan 0.000 0.512 53 P HA -0.142 nan 4.420 nan 0.000 0.214 53 P C -1.510 175.795 177.300 0.008 0.000 1.169 53 P CA 1.437 64.485 63.100 -0.087 0.000 0.908 53 P CB -0.709 30.770 31.700 -0.369 0.000 0.791 54 P HA -0.041 nan 4.420 nan 0.000 0.261 54 P C 0.047 177.369 177.300 0.037 0.000 1.297 54 P CA 1.170 64.294 63.100 0.039 0.000 0.757 54 P CB -0.167 31.550 31.700 0.030 0.000 1.149 55 R N -2.402 118.099 120.500 0.002 0.000 2.496 55 R HA 0.041 4.381 4.340 -0.000 0.000 0.090 55 R C 0.084 176.360 176.300 -0.039 0.000 0.510 55 R CA -0.053 56.045 56.100 -0.004 0.000 0.732 55 R CB -1.298 29.018 30.300 0.027 0.000 1.004 55 R HN 0.229 nan 8.270 nan 0.000 0.562 56 S N 1.907 117.566 115.700 -0.068 0.000 2.549 56 S HA 0.450 4.920 4.470 -0.000 0.000 0.279 56 S C 0.361 174.832 174.600 -0.214 0.000 1.321 56 S CA -0.367 57.773 58.200 -0.101 0.000 1.054 56 S CB 1.184 64.341 63.200 -0.070 0.000 0.899 56 S HN 0.348 nan 8.310 nan 0.000 0.497 57 N N 1.167 119.737 118.700 -0.217 0.000 2.629 57 N HA 0.553 5.293 4.740 -0.000 0.000 0.279 57 N C -1.378 173.914 175.510 -0.363 0.000 1.344 57 N CA -0.985 51.855 53.050 -0.350 0.000 0.789 57 N CB 1.290 39.551 38.487 -0.376 0.000 1.508 57 N HN 0.825 nan 8.380 nan 0.000 0.516 58 Q N -0.421 119.090 119.800 -0.481 0.000 2.313 58 Q HA 0.355 4.695 4.340 -0.000 0.000 0.260 58 Q C -1.998 173.873 176.000 -0.215 0.000 0.972 58 Q CA -0.528 55.149 55.803 -0.209 0.000 0.886 58 Q CB 1.278 30.028 28.738 0.020 0.000 1.373 58 Q HN 0.671 nan 8.270 nan 0.000 0.416 59 Y N 0.225 120.646 120.300 0.202 0.000 2.549 59 Y HA 0.754 5.304 4.550 -0.000 0.000 0.339 59 Y C 0.336 176.340 175.900 0.173 0.000 1.053 59 Y CA -0.655 57.484 58.100 0.066 0.000 1.105 59 Y CB 1.838 40.307 38.460 0.014 0.000 1.258 59 Y HN 0.703 nan 8.280 nan 0.000 0.478 60 A N 0.995 123.924 122.820 0.183 0.000 2.407 60 A HA 0.104 4.424 4.320 -0.000 0.000 0.248 60 A C 1.014 178.686 177.584 0.147 0.000 1.082 60 A CA -0.231 51.950 52.037 0.240 0.000 0.785 60 A CB 0.074 19.136 19.000 0.104 0.000 1.020 60 A HN 0.915 nan 8.150 nan 0.000 0.489 61 D N 1.100 121.586 120.400 0.144 0.000 2.182 61 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 61 D C 2.290 178.596 176.300 0.009 0.000 0.986 61 D CA 2.046 56.092 54.000 0.075 0.000 0.847 61 D CB -0.036 40.808 40.800 0.074 0.000 0.942 61 D HN 0.700 nan 8.370 nan 0.000 0.467 62 S N 0.049 115.744 115.700 -0.009 0.000 2.383 62 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 62 S C 1.846 176.336 174.600 -0.183 0.000 1.026 62 S CA 1.143 59.302 58.200 -0.069 0.000 0.981 62 S CB -0.318 62.852 63.200 -0.051 0.000 0.818 62 S HN 0.181 nan 8.310 nan 0.000 0.472 63 V N -1.950 117.807 119.914 -0.261 0.000 3.006 63 V HA 0.488 4.608 4.120 -0.000 0.000 0.357 63 V C -0.108 175.764 176.094 -0.371 0.000 1.377 63 V CA -0.950 61.027 62.300 -0.538 0.000 1.198 63 V CB -0.752 30.454 31.823 -1.028 0.000 1.216 63 V HN 0.145 nan 8.190 nan 0.000 0.520 64 K N 1.176 121.458 120.400 -0.197 0.000 2.298 64 K HA 0.550 4.870 4.320 -0.000 0.000 0.280 64 K C 1.389 177.881 176.600 -0.180 0.000 1.032 64 K CA 0.811 57.003 56.287 -0.159 0.000 0.958 64 K CB 1.026 33.507 32.500 -0.032 0.000 0.978 64 K HN 0.586 nan 8.250 nan 0.000 0.472 65 G N 2.843 111.507 108.800 -0.226 0.000 2.396 65 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.242 65 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.242 65 G C 1.096 175.913 174.900 -0.139 0.000 1.069 65 G CA 0.526 45.531 45.100 -0.158 0.000 0.633 65 G HN 0.674 nan 8.290 nan 0.000 0.517 66 R N -0.817 119.603 120.500 -0.134 0.000 2.080 66 R HA 0.292 4.631 4.340 -0.000 0.000 0.222 66 R C 0.562 176.966 176.300 0.174 0.000 1.107 66 R CA 0.827 56.922 56.100 -0.008 0.000 0.980 66 R CB -0.029 30.243 30.300 -0.047 0.000 0.879 66 R HN 0.304 nan 8.270 nan 0.000 0.439 67 F N 0.651 120.433 119.950 -0.281 0.000 2.399 67 F HA 0.341 4.868 4.527 0.000 0.000 0.334 67 F C 0.214 175.751 175.800 -0.437 0.000 1.097 67 F CA -1.014 56.808 58.000 -0.296 0.000 1.076 67 F CB 1.791 40.654 39.000 -0.230 0.000 1.162 67 F HN -0.255 nan 8.300 nan 0.000 0.495 68 T N 4.541 119.045 114.554 -0.083 0.000 2.879 68 T HA 0.495 4.845 4.350 -0.000 0.000 0.290 68 T C -0.484 174.281 174.700 0.108 0.000 0.993 68 T CA -0.428 61.666 62.100 -0.009 0.000 0.975 68 T CB 1.619 70.468 68.868 -0.032 0.000 0.981 68 T HN 0.483 nan 8.240 nan 0.000 0.439 69 I N 3.110 123.871 120.570 0.319 0.000 2.566 69 I HA 0.709 4.879 4.170 -0.000 0.000 0.303 69 I C -0.224 175.995 176.117 0.170 0.000 0.983 69 I CA -0.074 61.339 61.300 0.188 0.000 1.235 69 I CB 1.051 39.156 38.000 0.175 0.000 1.386 69 I HN 0.826 nan 8.210 nan 0.000 0.494 70 S N 5.043 120.870 115.700 0.213 0.000 2.625 70 S HA 0.904 5.374 4.470 -0.000 0.000 0.271 70 S C -1.104 173.721 174.600 0.376 0.000 1.161 70 S CA -0.812 57.528 58.200 0.234 0.000 0.820 70 S CB 1.658 64.946 63.200 0.147 0.000 1.137 70 S HN 0.903 nan 8.310 nan 0.000 0.470 71 A N 0.465 123.488 122.820 0.337 0.000 2.422 71 A HA 0.734 5.054 4.320 -0.000 0.000 0.302 71 A C -1.778 176.030 177.584 0.374 0.000 1.041 71 A CA -0.485 51.788 52.037 0.395 0.000 0.708 71 A CB 1.558 20.744 19.000 0.311 0.000 1.257 71 A HN 0.741 nan 8.150 nan 0.000 0.414 72 D N 2.108 122.754 120.400 0.410 0.000 2.454 72 D HA 0.388 5.028 4.640 -0.000 0.000 0.225 72 D C 1.033 177.413 176.300 0.133 0.000 1.081 72 D CA 0.087 54.241 54.000 0.256 0.000 0.864 72 D CB 1.132 42.112 40.800 0.299 0.000 1.040 72 D HN 0.370 nan 8.370 nan 0.000 0.517 73 T N 1.050 115.707 114.554 0.172 0.000 2.821 73 T HA -0.103 4.246 4.350 -0.000 0.000 0.267 73 T C 1.819 176.533 174.700 0.023 0.000 1.046 73 T CA 1.127 63.332 62.100 0.175 0.000 1.139 73 T CB 0.131 69.107 68.868 0.181 0.000 0.871 73 T HN 0.312 nan 8.240 nan 0.000 0.454 74 S N 1.270 116.975 115.700 0.009 0.000 2.402 74 S HA -0.006 4.464 4.470 -0.000 0.000 0.229 74 S C 1.819 176.370 174.600 -0.082 0.000 1.021 74 S CA 0.869 59.055 58.200 -0.024 0.000 0.974 74 S CB -0.095 63.102 63.200 -0.004 0.000 0.800 74 S HN 0.502 nan 8.310 nan 0.000 0.484 75 K N 0.603 120.936 120.400 -0.112 0.000 2.374 75 K HA 0.198 4.518 4.320 -0.000 0.000 0.196 75 K C -0.425 175.964 176.600 -0.351 0.000 1.023 75 K CA -0.091 56.099 56.287 -0.162 0.000 1.103 75 K CB 0.115 32.570 32.500 -0.075 0.000 0.848 75 K HN 0.103 nan 8.250 nan 0.000 0.528 76 N N 1.694 120.031 118.700 -0.605 0.000 2.725 76 N HA -0.129 4.611 4.740 -0.000 0.000 0.251 76 N C -1.420 173.338 175.510 -1.254 0.000 1.031 76 N CA 1.191 53.406 53.050 -1.392 0.000 0.720 76 N CB -1.382 36.579 38.487 -0.877 0.000 0.930 76 N HN 0.093 nan 8.380 nan 0.000 0.543 77 T N -0.737 113.324 114.554 -0.821 0.000 2.881 77 T HA 0.797 5.147 4.350 -0.000 0.000 0.290 77 T C 0.042 174.571 174.700 -0.285 0.000 1.000 77 T CA -0.202 61.630 62.100 -0.446 0.000 0.978 77 T CB 2.098 70.730 68.868 -0.393 0.000 0.997 77 T HN 0.349 nan 8.240 nan 0.000 0.443 78 A N 2.655 125.382 122.820 -0.154 0.000 2.281 78 A HA 0.942 5.262 4.320 -0.000 0.000 0.329 78 A C -1.494 175.947 177.584 -0.238 0.000 1.122 78 A CA -0.601 51.454 52.037 0.031 0.000 0.850 78 A CB 0.754 19.924 19.000 0.285 0.000 1.207 78 A HN 0.805 nan 8.150 nan 0.000 0.495 79 Y N -1.197 119.299 120.300 0.326 0.000 2.665 79 Y HA 0.699 5.248 4.550 -0.000 0.000 0.336 79 Y C -0.682 175.160 175.900 -0.097 0.000 1.085 79 Y CA -0.944 57.242 58.100 0.143 0.000 1.096 79 Y CB 2.069 40.548 38.460 0.032 0.000 1.301 79 Y HN 0.520 nan 8.280 nan 0.000 0.493 80 L N 2.178 123.254 121.223 -0.245 0.000 2.595 80 L HA 0.405 4.745 4.340 -0.000 0.000 0.259 80 L C -1.168 175.406 176.870 -0.494 0.000 1.033 80 L CA -0.416 54.078 54.840 -0.578 0.000 0.901 80 L CB 1.129 42.381 42.059 -1.346 0.000 1.151 80 L HN 0.656 nan 8.230 nan 0.000 0.453 81 Q N 3.551 123.161 119.800 -0.316 0.000 2.327 81 Q HA 0.814 5.153 4.340 -0.000 0.000 0.254 81 Q C -1.551 174.189 176.000 -0.434 0.000 0.952 81 Q CA 0.417 56.037 55.803 -0.304 0.000 0.884 81 Q CB 0.882 29.512 28.738 -0.180 0.000 1.224 81 Q HN 0.692 nan 8.270 nan 0.000 0.422 82 L N 2.792 124.061 121.223 0.076 0.000 2.845 82 L HA 0.491 4.831 4.340 -0.000 0.000 0.256 82 L C -0.842 176.074 176.870 0.077 0.000 0.968 82 L CA -0.774 54.128 54.840 0.104 0.000 0.944 82 L CB 1.836 43.941 42.059 0.076 0.000 1.494 82 L HN 0.679 nan 8.230 nan 0.000 0.419 83 R N 0.070 120.624 120.500 0.089 0.000 2.922 83 R HA 0.727 5.067 4.340 -0.000 0.000 0.256 83 R C 0.618 176.967 176.300 0.081 0.000 1.138 83 R CA -0.260 55.882 56.100 0.069 0.000 0.995 83 R CB 1.451 31.782 30.300 0.052 0.000 1.226 83 R HN 0.712 nan 8.270 nan 0.000 0.481 84 A N 1.199 124.060 122.820 0.069 0.000 1.883 84 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 84 A C 1.654 179.285 177.584 0.079 0.000 1.186 84 A CA 1.976 54.057 52.037 0.074 0.000 0.624 84 A CB -0.640 18.397 19.000 0.062 0.000 0.822 84 A HN 0.829 nan 8.150 nan 0.000 0.444 85 E N -0.102 120.139 120.200 0.068 0.000 2.472 85 E HA -0.152 4.198 4.350 -0.000 0.000 0.200 85 E C -0.087 176.565 176.600 0.087 0.000 1.046 85 E CA 1.095 57.534 56.400 0.065 0.000 0.871 85 E CB -0.366 29.361 29.700 0.046 0.000 0.806 85 E HN 0.581 nan 8.360 nan 0.000 0.533 86 D N 1.440 121.914 120.400 0.123 0.000 2.339 86 D HA 0.019 4.659 4.640 -0.000 0.000 0.217 86 D C -0.102 176.345 176.300 0.244 0.000 1.050 86 D CA 0.251 54.376 54.000 0.209 0.000 0.856 86 D CB 0.234 41.189 40.800 0.258 0.000 0.922 86 D HN 0.006 nan 8.370 nan 0.000 0.518 87 T N 1.584 116.235 114.554 0.162 0.000 2.817 87 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 87 T C 0.206 174.971 174.700 0.108 0.000 0.958 87 T CA 0.020 62.210 62.100 0.149 0.000 1.157 87 T CB 0.795 69.729 68.868 0.111 0.000 0.898 87 T HN 0.155 nan 8.240 nan 0.000 0.536 88 A N 3.161 126.052 122.820 0.118 0.000 2.544 88 A HA 0.599 4.919 4.320 -0.000 0.000 0.291 88 A C -1.097 176.467 177.584 -0.034 0.000 1.055 88 A CA -0.794 51.217 52.037 -0.043 0.000 0.651 88 A CB 0.863 19.702 19.000 -0.268 0.000 1.296 88 A HN 0.541 nan 8.150 nan 0.000 0.431 89 V N 1.381 121.227 119.914 -0.114 0.000 2.432 89 V HA 0.363 4.483 4.120 -0.000 0.000 0.271 89 V C -0.986 174.958 176.094 -0.249 0.000 1.046 89 V CA 0.166 62.388 62.300 -0.130 0.000 0.945 89 V CB 0.216 31.923 31.823 -0.193 0.000 0.992 89 V HN 0.645 nan 8.190 nan 0.000 0.471 90 Y N 4.471 124.719 120.300 -0.086 0.000 2.328 90 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 90 Y C -0.277 175.644 175.900 0.036 0.000 1.008 90 Y CA -0.422 57.734 58.100 0.093 0.000 1.129 90 Y CB 1.187 39.757 38.460 0.183 0.000 1.185 90 Y HN 0.527 nan 8.280 nan 0.000 0.476 91 Y N 1.984 122.544 120.300 0.433 0.000 2.377 91 Y HA 0.464 5.014 4.550 -0.000 0.000 0.339 91 Y C 0.217 176.162 175.900 0.075 0.000 1.011 91 Y CA -1.430 56.856 58.100 0.310 0.000 1.093 91 Y CB 1.134 39.852 38.460 0.430 0.000 1.201 91 Y HN 0.687 nan 8.280 nan 0.000 0.455 92 c N 1.101 119.606 118.600 -0.159 0.000 2.401 92 c HA 0.987 5.557 4.570 -0.000 0.000 0.365 92 c C 0.080 173.967 174.090 -0.339 0.000 1.250 92 c CA -0.685 55.210 56.329 -0.725 0.000 2.131 92 c CB -0.232 41.607 42.510 -1.117 0.000 2.445 92 c HN 0.986 nan 8.230 nan 0.000 0.550 93 A N 3.263 125.825 122.820 -0.429 0.000 2.515 93 A HA 0.821 5.141 4.320 -0.000 0.000 0.298 93 A C -0.600 176.819 177.584 -0.275 0.000 1.059 93 A CA -0.712 51.021 52.037 -0.506 0.000 0.698 93 A CB 1.112 19.430 19.000 -1.137 0.000 1.289 93 A HN 1.064 nan 8.150 nan 0.000 0.404 94 R N 1.379 121.735 120.500 -0.240 0.000 2.312 94 R HA 0.536 4.876 4.340 -0.000 0.000 0.311 94 R C 0.380 176.638 176.300 -0.070 0.000 1.004 94 R CA 0.119 56.135 56.100 -0.141 0.000 0.902 94 R CB 1.136 31.246 30.300 -0.316 0.000 1.073 94 R HN 0.961 nan 8.270 nan 0.000 0.457 95 G N 2.060 110.939 108.800 0.132 0.000 2.444 95 G HA2 0.203 4.163 3.960 -0.000 0.000 0.268 95 G HA3 0.203 4.163 3.960 -0.000 0.000 0.268 95 G C -0.107 174.832 174.900 0.065 0.000 1.203 95 G CA -0.503 44.715 45.100 0.195 0.000 0.835 95 G HN 0.795 nan 8.290 nan 0.000 0.543 96 S N 1.177 116.895 115.700 0.029 0.000 2.596 96 S HA 0.423 4.893 4.470 -0.000 0.000 0.262 96 S C 1.997 176.674 174.600 0.128 0.000 1.218 96 S CA 0.148 58.357 58.200 0.016 0.000 0.998 96 S CB 0.385 63.565 63.200 -0.033 0.000 1.060 96 S HN 0.915 nan 8.310 nan 0.000 0.552 97 G N 0.031 108.890 108.800 0.098 0.000 2.476 97 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 97 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 97 G C 0.247 175.226 174.900 0.132 0.000 1.164 97 G CA 0.370 45.507 45.100 0.061 0.000 0.768 97 G HN 0.522 nan 8.290 nan 0.000 0.560 98 F N 1.595 121.504 119.950 -0.067 0.000 2.516 98 F HA 0.258 4.785 4.527 0.000 0.000 0.351 98 F C 1.383 177.112 175.800 -0.119 0.000 1.208 98 F CA -1.218 56.723 58.000 -0.098 0.000 1.073 98 F CB -0.022 38.931 39.000 -0.077 0.000 1.203 98 F HN 0.023 nan 8.300 nan 0.000 0.602 99 R N 4.382 124.858 120.500 -0.039 0.000 4.432 99 R HA 0.068 4.408 4.340 -0.000 0.000 0.165 99 R C -0.765 175.522 176.300 -0.022 0.000 1.929 99 R CA 0.291 56.254 56.100 -0.229 0.000 1.469 99 R CB -0.564 29.308 30.300 -0.713 0.000 1.368 99 R HN 0.520 nan 8.270 nan 0.000 0.811 100 M N 1.775 121.327 119.600 -0.080 0.000 2.031 100 M HA 0.100 4.580 4.480 -0.000 0.000 0.273 100 M C -0.091 176.143 176.300 -0.109 0.000 0.904 100 M CA -0.617 54.560 55.300 -0.205 0.000 0.963 100 M CB 1.869 34.141 32.600 -0.546 0.000 1.707 100 M HN 0.163 nan 8.290 nan 0.000 0.427 101 D N 0.876 121.189 120.400 -0.144 0.000 2.277 101 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 101 D C -0.334 175.717 176.300 -0.414 0.000 0.962 101 D CA 1.276 55.138 54.000 -0.231 0.000 0.865 101 D CB 0.051 40.672 40.800 -0.299 0.000 0.939 101 D HN 0.345 nan 8.370 nan 0.000 0.510 102 Y N -1.466 118.761 120.300 -0.121 0.000 2.462 102 Y HA 0.471 5.021 4.550 -0.000 0.000 0.346 102 Y C -0.883 174.950 175.900 -0.111 0.000 0.976 102 Y CA -1.201 56.873 58.100 -0.044 0.000 1.044 102 Y CB 1.561 39.919 38.460 -0.169 0.000 1.230 102 Y HN -0.232 nan 8.280 nan 0.000 0.455 103 W N 0.643 121.998 121.300 0.092 0.000 2.864 103 W HA 0.693 5.352 4.660 -0.000 0.000 0.343 103 W C 0.342 176.915 176.519 0.090 0.000 1.109 103 W CA -1.136 56.236 57.345 0.045 0.000 1.192 103 W CB 1.435 30.866 29.460 -0.047 0.000 1.426 103 W HN 0.701 nan 8.180 nan 0.000 0.529 104 G N 0.974 109.964 108.800 0.317 0.000 2.588 104 G HA2 0.225 4.185 3.960 -0.000 0.000 0.278 104 G HA3 0.225 4.185 3.960 -0.000 0.000 0.278 104 G C 0.620 175.728 174.900 0.346 0.000 1.307 104 G CA -0.262 44.990 45.100 0.253 0.000 1.016 104 G HN 0.506 nan 8.290 nan 0.000 0.503 105 Q N -0.676 119.272 119.800 0.248 0.000 2.398 105 Q HA 0.228 4.568 4.340 -0.000 0.000 0.204 105 Q C 0.832 176.973 176.000 0.234 0.000 0.932 105 Q CA 0.969 56.911 55.803 0.232 0.000 0.916 105 Q CB -0.049 28.768 28.738 0.132 0.000 1.024 105 Q HN 1.844 nan 8.270 nan 0.000 0.504 106 G N 1.090 109.975 108.800 0.140 0.000 3.436 106 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.685 106 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.685 106 G C -0.853 173.961 174.900 -0.144 0.000 1.039 106 G CA 0.072 45.009 45.100 -0.272 0.000 0.879 106 G HN 0.296 nan 8.290 nan 0.000 0.478 107 T N 1.747 116.267 114.554 -0.057 0.000 2.902 107 T HA 0.644 4.994 4.350 -0.000 0.000 0.283 107 T C 0.249 174.967 174.700 0.030 0.000 1.009 107 T CA -0.490 61.617 62.100 0.011 0.000 1.051 107 T CB 1.116 70.023 68.868 0.065 0.000 0.999 107 T HN 1.254 nan 8.240 nan 0.000 0.474 108 L N 5.699 126.934 121.223 0.019 0.000 2.325 108 L HA 0.758 5.097 4.340 -0.000 0.000 0.279 108 L C -1.160 175.752 176.870 0.070 0.000 1.054 108 L CA -0.191 54.674 54.840 0.042 0.000 0.804 108 L CB 1.334 43.391 42.059 -0.004 0.000 1.200 108 L HN 0.424 nan 8.230 nan 0.000 0.436 109 V N 3.825 123.821 119.914 0.137 0.000 2.638 109 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 109 V C -0.174 175.989 176.094 0.115 0.000 1.052 109 V CA -0.391 61.974 62.300 0.108 0.000 0.885 109 V CB 1.777 33.664 31.823 0.106 0.000 0.999 109 V HN 0.918 nan 8.190 nan 0.000 0.424 110 T N 3.170 117.765 114.554 0.069 0.000 2.901 110 T HA 0.829 5.179 4.350 -0.000 0.000 0.293 110 T C -1.364 173.387 174.700 0.085 0.000 1.084 110 T CA -0.392 61.755 62.100 0.077 0.000 1.008 110 T CB 1.942 70.835 68.868 0.042 0.000 1.170 110 T HN 1.303 nan 8.240 nan 0.000 0.509 111 V N 1.289 121.267 119.914 0.106 0.000 2.610 111 V HA 0.800 4.920 4.120 -0.000 0.000 0.288 111 V C -0.300 175.869 176.094 0.125 0.000 1.055 111 V CA -0.105 62.257 62.300 0.104 0.000 0.902 111 V CB 0.366 32.241 31.823 0.087 0.000 1.030 111 V HN 1.248 nan 8.190 nan 0.000 0.448 112 S N 2.970 118.758 115.700 0.146 0.000 3.359 112 S HA 0.692 5.162 4.470 -0.000 0.000 0.323 112 S C 0.372 175.033 174.600 0.101 0.000 1.143 112 S CA 0.168 58.457 58.200 0.148 0.000 0.989 112 S CB 1.643 64.996 63.200 0.256 0.000 1.375 112 S HN 0.760 nan 8.310 nan 0.000 0.728 113 S N 0.074 115.814 115.700 0.066 0.000 2.632 113 S HA 0.589 5.059 4.470 -0.000 0.000 0.237 113 S C 0.495 175.092 174.600 -0.005 0.000 1.037 113 S CA 0.111 58.326 58.200 0.026 0.000 1.009 113 S CB 0.390 63.590 63.200 0.000 0.000 0.974 113 S HN 0.992 nan 8.310 nan 0.000 0.544 114 A N 1.797 124.592 122.820 -0.042 0.000 2.388 114 A HA 0.621 4.941 4.320 -0.000 0.000 0.257 114 A C 0.483 178.068 177.584 0.002 0.000 1.095 114 A CA -0.157 51.785 52.037 -0.158 0.000 0.791 114 A CB 0.385 19.018 19.000 -0.611 0.000 1.029 114 A HN 0.235 nan 8.150 nan 0.000 0.489 115 S N 0.771 116.466 115.700 -0.008 0.000 2.585 115 S HA 0.287 4.757 4.470 -0.000 0.000 0.273 115 S C 0.669 175.359 174.600 0.150 0.000 1.339 115 S CA 0.236 58.475 58.200 0.064 0.000 1.028 115 S CB 0.293 63.512 63.200 0.033 0.000 0.906 115 S HN 0.981 nan 8.310 nan 0.000 0.528 116 T N 3.484 118.142 114.554 0.174 0.000 2.853 116 T HA 0.263 4.613 4.350 -0.000 0.000 0.298 116 T C -0.397 174.425 174.700 0.204 0.000 0.978 116 T CA 0.106 62.345 62.100 0.232 0.000 1.152 116 T CB -0.193 68.781 68.868 0.177 0.000 0.914 116 T HN 0.657 nan 8.240 nan 0.000 0.539 117 K N 2.832 123.389 120.400 0.262 0.000 2.443 117 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 117 K C 0.051 176.771 176.600 0.199 0.000 0.972 117 K CA -0.948 55.454 56.287 0.192 0.000 0.833 117 K CB 1.769 34.354 32.500 0.143 0.000 1.317 117 K HN 0.728 nan 8.250 nan 0.000 0.441 118 G N 1.688 110.567 108.800 0.132 0.000 2.488 118 G HA2 0.505 4.465 3.960 -0.000 0.000 0.318 118 G HA3 0.505 4.465 3.960 -0.000 0.000 0.318 118 G C -2.623 172.269 174.900 -0.013 0.000 1.188 118 G CA -1.335 43.806 45.100 0.068 0.000 0.944 118 G HN 0.405 nan 8.290 nan 0.000 0.495 119 P HA 0.238 nan 4.420 nan 0.000 0.288 119 P C -0.265 176.965 177.300 -0.117 0.000 1.267 119 P CA -0.395 62.669 63.100 -0.060 0.000 0.815 119 P CB 1.514 33.121 31.700 -0.154 0.000 0.989 120 S N 1.674 117.275 115.700 -0.165 0.000 2.439 120 S HA 0.354 4.824 4.470 -0.000 0.000 0.282 120 S C 0.173 174.359 174.600 -0.690 0.000 1.170 120 S CA -0.698 57.248 58.200 -0.424 0.000 1.054 120 S CB 0.125 63.084 63.200 -0.403 0.000 0.956 120 S HN 0.232 nan 8.310 nan 0.000 0.490 121 V N 4.693 124.232 119.914 -0.625 0.000 2.350 121 V HA 0.472 4.592 4.120 -0.000 0.000 0.276 121 V C -0.849 174.952 176.094 -0.488 0.000 1.028 121 V CA -0.527 61.503 62.300 -0.449 0.000 0.860 121 V CB -0.193 31.491 31.823 -0.231 0.000 0.990 121 V HN 0.791 nan 8.190 nan 0.000 0.453 122 F N 6.443 126.415 119.950 0.036 0.000 2.492 122 F HA 0.671 5.198 4.527 -0.000 0.000 0.327 122 F C -2.072 173.763 175.800 0.058 0.000 1.079 122 F CA -3.004 55.021 58.000 0.042 0.000 0.967 122 F CB 1.694 40.720 39.000 0.043 0.000 1.169 122 F HN 0.280 nan 8.300 nan 0.000 0.472 123 P HA 0.326 nan 4.420 nan 0.000 0.281 123 P C -1.037 176.375 177.300 0.186 0.000 1.249 123 P CA -0.322 62.898 63.100 0.199 0.000 0.810 123 P CB 1.471 33.273 31.700 0.170 0.000 1.008 124 L N 1.697 123.031 121.223 0.186 0.000 2.335 124 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 124 L C 0.650 177.592 176.870 0.121 0.000 1.037 124 L CA -0.884 54.041 54.840 0.142 0.000 0.895 124 L CB 0.870 43.017 42.059 0.147 0.000 1.266 124 L HN 0.364 nan 8.230 nan 0.000 0.439 125 A N 5.580 128.458 122.820 0.096 0.000 2.454 125 A HA 0.508 4.828 4.320 -0.000 0.000 0.260 125 A C -2.064 175.550 177.584 0.050 0.000 1.106 125 A CA -0.968 51.118 52.037 0.080 0.000 0.780 125 A CB -0.412 18.631 19.000 0.071 0.000 1.044 125 A HN 0.373 nan 8.150 nan 0.000 0.498 126 P HA 0.264 nan 4.420 nan 0.000 0.272 126 P C -0.056 177.252 177.300 0.015 0.000 1.223 126 P CA 0.132 63.236 63.100 0.005 0.000 0.784 126 P CB 1.156 32.839 31.700 -0.028 0.000 0.923 127 S N -1.129 114.575 115.700 0.007 0.000 2.757 127 S HA 0.259 4.729 4.470 -0.000 0.000 0.285 127 S C 1.237 175.840 174.600 0.005 0.000 1.196 127 S CA 0.074 58.281 58.200 0.010 0.000 0.856 127 S CB 0.669 63.877 63.200 0.013 0.000 1.212 127 S HN 0.339 nan 8.310 nan 0.000 0.516 128 S N 0.691 116.395 115.700 0.006 0.000 2.370 128 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 128 S C 1.493 176.094 174.600 0.002 0.000 1.033 128 S CA 1.460 59.663 58.200 0.004 0.000 1.011 128 S CB -0.637 62.566 63.200 0.005 0.000 0.852 128 S HN 0.588 nan 8.310 nan 0.000 0.457 129 K N 1.300 121.701 120.400 0.003 0.000 2.167 129 K HA 0.105 4.425 4.320 -0.000 0.000 0.203 129 K C 1.914 178.514 176.600 0.000 0.000 1.052 129 K CA 1.130 57.418 56.287 0.001 0.000 0.956 129 K CB -0.568 31.933 32.500 0.002 0.000 0.735 129 K HN 0.591 nan 8.250 nan 0.000 0.451 130 S N 0.809 116.509 115.700 -0.000 0.000 2.679 130 S HA 0.033 4.503 4.470 -0.000 0.000 0.233 130 S C 0.396 174.989 174.600 -0.012 0.000 0.951 130 S CA -0.547 57.651 58.200 -0.003 0.000 0.973 130 S CB -0.549 62.651 63.200 0.000 0.000 0.778 130 S HN 0.188 nan 8.310 nan 0.000 0.477 131 T N -1.072 113.476 114.554 -0.010 0.000 2.912 131 T HA 0.466 4.816 4.350 -0.000 0.000 0.326 131 T C -0.429 174.265 174.700 -0.010 0.000 1.080 131 T CA -0.536 61.556 62.100 -0.014 0.000 1.000 131 T CB 1.285 70.146 68.868 -0.012 0.000 1.008 131 T HN 0.021 nan 8.240 nan 0.000 0.473 132 S N 3.494 119.188 115.700 -0.010 0.000 3.170 132 S HA 0.610 5.080 4.470 -0.000 0.000 0.257 132 S C 1.128 175.723 174.600 -0.008 0.000 1.284 132 S CA 0.645 58.841 58.200 -0.007 0.000 0.973 132 S CB -1.274 61.922 63.200 -0.005 0.000 1.330 132 S HN 1.614 nan 8.310 nan 0.000 0.493 133 G N 3.188 111.984 108.800 -0.007 0.000 2.484 133 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.225 133 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.225 133 G C 0.672 175.567 174.900 -0.008 0.000 1.250 133 G CA -0.194 44.902 45.100 -0.006 0.000 0.926 133 G HN 1.085 nan 8.290 nan 0.000 0.581 134 G N 0.131 108.927 108.800 -0.008 0.000 2.848 134 G HA2 0.425 4.385 3.960 -0.000 0.000 0.208 134 G HA3 0.425 4.385 3.960 -0.000 0.000 0.208 134 G C 0.866 175.755 174.900 -0.017 0.000 1.152 134 G CA 1.912 47.007 45.100 -0.009 0.000 0.789 134 G HN 1.803 nan 8.290 nan 0.000 0.531 135 T N -1.069 113.471 114.554 -0.023 0.000 2.756 135 T HA 0.696 5.046 4.350 -0.000 0.000 0.290 135 T C -0.184 174.488 174.700 -0.046 0.000 0.985 135 T CA -0.536 61.541 62.100 -0.038 0.000 0.955 135 T CB 2.097 70.945 68.868 -0.034 0.000 0.930 135 T HN 0.239 nan 8.240 nan 0.000 0.451 136 A N 3.144 125.922 122.820 -0.070 0.000 2.260 136 A HA 0.785 5.105 4.320 -0.000 0.000 0.308 136 A C 0.671 178.184 177.584 -0.119 0.000 1.254 136 A CA -0.876 51.113 52.037 -0.079 0.000 0.874 136 A CB 0.001 18.953 19.000 -0.079 0.000 1.153 136 A HN 1.292 nan 8.150 nan 0.000 0.527 137 A N 2.257 125.028 122.820 -0.083 0.000 2.407 137 A HA 0.638 4.958 4.320 -0.000 0.000 0.248 137 A C -0.172 177.349 177.584 -0.107 0.000 1.082 137 A CA 0.103 52.086 52.037 -0.089 0.000 0.785 137 A CB -0.161 18.825 19.000 -0.023 0.000 1.020 137 A HN 1.968 nan 8.150 nan 0.000 0.489 138 L N -1.000 120.131 121.223 -0.152 0.000 2.582 138 L HA 0.982 5.322 4.340 -0.000 0.000 0.257 138 L C -0.207 176.628 176.870 -0.060 0.000 0.974 138 L CA 0.082 54.856 54.840 -0.110 0.000 0.851 138 L CB 1.499 43.433 42.059 -0.209 0.000 1.424 138 L HN 1.199 nan 8.230 nan 0.000 0.412 139 G N -0.480 108.427 108.800 0.179 0.000 2.606 139 G HA2 0.676 4.636 3.960 -0.000 0.000 0.300 139 G HA3 0.676 4.636 3.960 -0.000 0.000 0.300 139 G C -1.774 173.413 174.900 0.478 0.000 1.360 139 G CA -0.502 44.854 45.100 0.427 0.000 0.783 139 G HN 0.854 nan 8.290 nan 0.000 0.484 140 c N -0.935 117.912 118.600 0.411 0.000 2.779 140 c HA 0.773 5.343 4.570 -0.000 0.000 0.314 140 c C -0.677 173.527 174.090 0.190 0.000 1.231 140 c CA -0.546 55.909 56.329 0.211 0.000 1.652 140 c CB 1.353 43.876 42.510 0.021 0.000 2.198 140 c HN 0.709 nan 8.230 nan 0.000 0.483 141 L N 2.611 123.931 121.223 0.162 0.000 2.408 141 L HA 0.517 4.857 4.340 -0.000 0.000 0.257 141 L C -0.592 176.348 176.870 0.118 0.000 1.053 141 L CA 0.109 55.055 54.840 0.178 0.000 0.922 141 L CB 0.687 42.894 42.059 0.246 0.000 1.261 141 L HN 0.526 nan 8.230 nan 0.000 0.458 142 V N 4.780 124.753 119.914 0.098 0.000 2.364 142 V HA 0.243 4.363 4.120 -0.000 0.000 0.252 142 V C 0.490 176.697 176.094 0.189 0.000 1.075 142 V CA -0.148 62.192 62.300 0.067 0.000 1.033 142 V CB -0.012 31.829 31.823 0.029 0.000 1.116 142 V HN 0.662 nan 8.190 nan 0.000 0.488 143 K N 3.376 123.857 120.400 0.135 0.000 2.203 143 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 143 K C -0.774 175.915 176.600 0.149 0.000 0.944 143 K CA -0.656 55.734 56.287 0.172 0.000 0.829 143 K CB 1.090 33.719 32.500 0.215 0.000 1.125 143 K HN 0.641 nan 8.250 nan 0.000 0.430 144 D N 2.520 122.981 120.400 0.102 0.000 3.908 144 D HA -0.224 4.416 4.640 -0.000 0.000 0.237 144 D C -1.347 175.028 176.300 0.125 0.000 1.091 144 D CA 1.309 55.347 54.000 0.063 0.000 1.147 144 D CB -1.004 39.840 40.800 0.072 0.000 0.857 144 D HN 0.527 nan 8.370 nan 0.000 0.410 145 Y N -0.592 119.747 120.300 0.065 0.000 2.597 145 Y HA 0.800 5.350 4.550 -0.000 0.000 0.340 145 Y C -1.751 174.292 175.900 0.238 0.000 1.097 145 Y CA -1.684 56.419 58.100 0.005 0.000 1.037 145 Y CB 1.498 39.811 38.460 -0.245 0.000 1.305 145 Y HN 0.051 nan 8.280 nan 0.000 0.463 146 F N 3.488 123.574 119.950 0.227 0.000 2.654 146 F HA 0.663 5.190 4.527 -0.000 0.000 0.314 146 F C -2.893 173.117 175.800 0.349 0.000 1.116 146 F CA -1.728 56.443 58.000 0.284 0.000 1.017 146 F CB 2.448 41.518 39.000 0.117 0.000 1.285 146 F HN 0.472 nan 8.300 nan 0.000 0.448 147 P HA 0.286 nan 4.420 nan 0.000 0.310 147 P C -1.001 176.294 177.300 -0.008 0.000 1.309 147 P CA -0.294 62.496 63.100 -0.516 0.000 0.769 147 P CB 1.058 32.502 31.700 -0.426 0.000 1.327 148 E N 0.087 120.165 120.200 -0.203 0.000 2.392 148 E HA 0.221 4.571 4.350 -0.000 0.000 0.259 148 E C -1.792 174.789 176.600 -0.033 0.000 1.108 148 E CA -1.227 55.104 56.400 -0.115 0.000 0.916 148 E CB -0.129 29.344 29.700 -0.378 0.000 0.989 148 E HN 0.435 nan 8.360 nan 0.000 0.432 149 P HA 0.323 nan 4.420 nan 0.000 0.317 149 P C -1.374 175.907 177.300 -0.032 0.000 1.301 149 P CA -0.578 62.512 63.100 -0.017 0.000 0.799 149 P CB 1.039 32.716 31.700 -0.039 0.000 1.344 150 V N -1.398 118.429 119.914 -0.145 0.000 2.668 150 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 150 V C -0.540 175.472 176.094 -0.136 0.000 1.071 150 V CA -0.299 61.880 62.300 -0.201 0.000 0.894 150 V CB 1.565 33.054 31.823 -0.557 0.000 1.008 150 V HN 0.675 nan 8.190 nan 0.000 0.425 151 T N 5.095 119.592 114.554 -0.095 0.000 2.882 151 T HA 0.714 5.064 4.350 -0.000 0.000 0.287 151 T C -0.817 173.829 174.700 -0.090 0.000 1.014 151 T CA -0.123 61.934 62.100 -0.071 0.000 1.049 151 T CB 1.041 69.877 68.868 -0.053 0.000 1.001 151 T HN 0.778 nan 8.240 nan 0.000 0.525 152 V N 3.444 123.313 119.914 -0.074 0.000 2.733 152 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 152 V C -0.500 175.538 176.094 -0.093 0.000 1.084 152 V CA -0.919 61.310 62.300 -0.117 0.000 0.905 152 V CB 2.119 33.876 31.823 -0.110 0.000 1.010 152 V HN 1.090 nan 8.190 nan 0.000 0.424 153 S N 1.926 117.531 115.700 -0.158 0.000 2.632 153 S HA 0.841 5.311 4.470 -0.000 0.000 0.289 153 S C -1.749 172.735 174.600 -0.193 0.000 1.115 153 S CA -0.882 57.275 58.200 -0.072 0.000 0.889 153 S CB 1.986 65.176 63.200 -0.017 0.000 1.116 153 S HN 0.565 nan 8.310 nan 0.000 0.486 154 W N 1.103 122.416 121.300 0.022 0.000 2.532 154 W HA 0.536 5.196 4.660 -0.000 0.000 0.321 154 W C -0.157 176.392 176.519 0.050 0.000 1.037 154 W CA -0.222 57.151 57.345 0.048 0.000 1.220 154 W CB 0.934 30.430 29.460 0.060 0.000 1.361 154 W HN 0.820 nan 8.180 nan 0.000 0.468 155 N N 2.098 120.962 118.700 0.274 0.000 2.727 155 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 155 N C 0.328 175.892 175.510 0.090 0.000 1.048 155 N CA 1.684 54.830 53.050 0.159 0.000 0.714 155 N CB -1.652 36.934 38.487 0.165 0.000 0.959 155 N HN 0.544 nan 8.380 nan 0.000 0.544 156 S N -2.045 113.687 115.700 0.052 0.000 3.682 156 S HA -0.171 4.299 4.470 -0.000 0.000 0.354 156 S C 1.286 175.907 174.600 0.036 0.000 1.034 156 S CA 1.890 60.104 58.200 0.023 0.000 1.084 156 S CB -1.447 61.760 63.200 0.012 0.000 0.903 156 S HN 1.885 nan 8.310 nan 0.000 0.470 157 G N -0.802 108.034 108.800 0.060 0.000 2.195 157 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.246 157 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.246 157 G C 0.954 175.894 174.900 0.067 0.000 0.984 157 G CA 0.978 46.113 45.100 0.059 0.000 0.633 157 G HN 1.846 nan 8.290 nan 0.000 0.525 158 A N -0.605 122.259 122.820 0.075 0.000 2.067 158 A HA 0.589 4.909 4.320 -0.000 0.000 0.217 158 A C 1.231 178.864 177.584 0.081 0.000 1.156 158 A CA 1.413 53.489 52.037 0.065 0.000 0.683 158 A CB 0.082 19.115 19.000 0.055 0.000 0.808 158 A HN 1.124 nan 8.150 nan 0.000 0.455 159 L N 0.852 122.152 121.223 0.127 0.000 2.301 159 L HA 0.327 4.667 4.340 -0.000 0.000 0.278 159 L C 1.122 178.061 176.870 0.115 0.000 1.022 159 L CA 0.233 55.147 54.840 0.124 0.000 0.854 159 L CB 1.466 43.638 42.059 0.188 0.000 1.226 159 L HN 0.389 nan 8.230 nan 0.000 0.429 160 T N -1.397 113.187 114.554 0.050 0.000 3.019 160 T HA 0.100 4.449 4.350 -0.000 0.000 0.247 160 T C 0.908 175.588 174.700 -0.034 0.000 0.992 160 T CA 0.055 62.171 62.100 0.027 0.000 1.036 160 T CB 0.265 69.146 68.868 0.021 0.000 1.063 160 T HN 0.375 nan 8.240 nan 0.000 0.476 161 S N 0.502 116.175 115.700 -0.044 0.000 2.531 161 S HA 0.467 4.937 4.470 -0.000 0.000 0.279 161 S C 1.547 176.069 174.600 -0.129 0.000 1.305 161 S CA 0.671 58.824 58.200 -0.078 0.000 1.058 161 S CB -0.232 62.938 63.200 -0.050 0.000 0.899 161 S HN 1.343 nan 8.310 nan 0.000 0.493 162 G N 2.867 111.557 108.800 -0.184 0.000 2.199 162 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 162 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 162 G C 0.096 174.776 174.900 -0.367 0.000 0.982 162 G CA 0.130 45.090 45.100 -0.234 0.000 0.632 162 G HN 0.913 nan 8.290 nan 0.000 0.529 163 V N 2.899 122.602 119.914 -0.351 0.000 2.530 163 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 163 V C 0.171 176.011 176.094 -0.424 0.000 1.048 163 V CA -0.459 61.671 62.300 -0.283 0.000 0.997 163 V CB 1.264 33.055 31.823 -0.053 0.000 0.987 163 V HN 0.356 nan 8.190 nan 0.000 0.477 164 H N 2.460 121.479 119.070 -0.085 0.000 2.708 164 H HA 0.337 4.893 4.556 -0.000 0.000 0.320 164 H C -0.395 174.823 175.328 -0.184 0.000 0.991 164 H CA -0.452 55.459 56.048 -0.228 0.000 1.243 164 H CB 1.764 31.254 29.762 -0.454 0.000 1.446 164 H HN 0.521 nan 8.280 nan 0.000 0.502 165 T N 5.086 119.625 114.554 -0.025 0.000 2.738 165 T HA 0.225 4.575 4.350 -0.000 0.000 0.298 165 T C 0.449 175.146 174.700 -0.005 0.000 0.962 165 T CA -0.440 61.692 62.100 0.054 0.000 0.972 165 T CB -0.082 68.830 68.868 0.074 0.000 0.928 165 T HN 0.190 nan 8.240 nan 0.000 0.474 166 F N 3.906 123.932 119.950 0.128 0.000 2.410 166 F HA 0.337 4.864 4.527 -0.000 0.000 0.334 166 F C -1.556 174.297 175.800 0.089 0.000 1.134 166 F CA -2.129 55.931 58.000 0.100 0.000 1.227 166 F CB 0.038 39.092 39.000 0.090 0.000 1.194 166 F HN 0.352 nan 8.300 nan 0.000 0.571 167 P HA 0.104 nan 4.420 nan 0.000 0.267 167 P C -1.154 176.252 177.300 0.177 0.000 1.200 167 P CA -0.281 62.922 63.100 0.172 0.000 0.772 167 P CB 0.491 32.276 31.700 0.141 0.000 0.855 168 A N 3.290 126.188 122.820 0.129 0.000 2.671 168 A HA 0.349 4.669 4.320 -0.000 0.000 0.306 168 A C 0.334 178.031 177.584 0.187 0.000 1.473 168 A CA -0.543 51.579 52.037 0.142 0.000 1.155 168 A CB -1.028 18.000 19.000 0.048 0.000 1.123 168 A HN 0.471 nan 8.150 nan 0.000 0.545 169 V N 1.774 121.793 119.914 0.176 0.000 2.529 169 V HA 0.281 4.401 4.120 -0.000 0.000 0.292 169 V C 0.323 176.530 176.094 0.188 0.000 1.028 169 V CA -0.668 61.728 62.300 0.161 0.000 1.074 169 V CB 0.100 31.977 31.823 0.091 0.000 0.958 169 V HN 0.639 nan 8.190 nan 0.000 0.481 170 L N 5.226 126.556 121.223 0.179 0.000 2.410 170 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 170 L C 0.519 177.356 176.870 -0.054 0.000 1.144 170 L CA 0.806 55.632 54.840 -0.023 0.000 0.863 170 L CB 0.558 42.580 42.059 -0.062 0.000 1.140 170 L HN 0.893 nan 8.230 nan 0.000 0.463 171 Q N 1.683 121.417 119.800 -0.110 0.000 2.237 171 Q HA 0.217 4.557 4.340 -0.000 0.000 0.219 171 Q C 1.312 177.261 176.000 -0.085 0.000 0.999 171 Q CA 0.276 56.034 55.803 -0.074 0.000 0.959 171 Q CB 1.069 29.767 28.738 -0.067 0.000 1.173 171 Q HN 0.834 nan 8.270 nan 0.000 0.527 172 S N -0.708 114.956 115.700 -0.060 0.000 2.419 172 S HA -0.156 4.313 4.470 -0.000 0.000 0.233 172 S C 1.560 176.114 174.600 -0.077 0.000 1.016 172 S CA 1.573 59.738 58.200 -0.058 0.000 0.974 172 S CB -0.192 62.983 63.200 -0.040 0.000 0.786 172 S HN 0.509 nan 8.310 nan 0.000 0.492 173 S N 1.164 116.810 115.700 -0.089 0.000 2.423 173 S HA 0.320 4.790 4.470 -0.000 0.000 0.231 173 S C 1.567 176.072 174.600 -0.158 0.000 1.014 173 S CA 0.703 58.839 58.200 -0.106 0.000 0.965 173 S CB -0.698 62.444 63.200 -0.096 0.000 0.785 173 S HN 1.308 nan 8.310 nan 0.000 0.495 174 G N 0.577 109.260 108.800 -0.195 0.000 2.145 174 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.176 174 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.176 174 G C -0.309 174.346 174.900 -0.408 0.000 1.013 174 G CA -0.345 44.580 45.100 -0.292 0.000 0.689 174 G HN 0.383 nan 8.290 nan 0.000 0.506 175 L N -0.833 120.208 121.223 -0.302 0.000 2.301 175 L HA 0.777 5.117 4.340 -0.000 0.000 0.264 175 L C 0.018 176.691 176.870 -0.328 0.000 1.016 175 L CA -1.591 53.108 54.840 -0.235 0.000 0.821 175 L CB 1.559 43.539 42.059 -0.131 0.000 1.346 175 L HN 0.085 nan 8.230 nan 0.000 0.429 176 Y N -0.022 120.149 120.300 -0.216 0.000 2.453 176 Y HA 0.581 5.131 4.550 -0.000 0.000 0.326 176 Y C 0.274 175.883 175.900 -0.484 0.000 1.186 176 Y CA -0.433 57.392 58.100 -0.460 0.000 1.200 176 Y CB 2.018 39.953 38.460 -0.875 0.000 1.247 176 Y HN 0.371 nan 8.280 nan 0.000 0.482 177 S N 2.208 117.881 115.700 -0.044 0.000 2.543 177 S HA 0.781 5.251 4.470 -0.000 0.000 0.273 177 S C -1.878 172.831 174.600 0.181 0.000 1.152 177 S CA -0.622 57.629 58.200 0.084 0.000 0.910 177 S CB 0.450 63.693 63.200 0.071 0.000 1.105 177 S HN 0.674 nan 8.310 nan 0.000 0.465 178 L N 1.322 122.701 121.223 0.259 0.000 2.491 178 L HA 0.981 5.320 4.340 -0.000 0.000 0.254 178 L C -0.989 176.018 176.870 0.228 0.000 1.048 178 L CA -0.504 54.484 54.840 0.247 0.000 0.855 178 L CB 1.695 43.925 42.059 0.285 0.000 1.466 178 L HN 0.433 nan 8.230 nan 0.000 0.409 179 S N 0.159 116.026 115.700 0.278 0.000 2.521 179 S HA 0.756 5.226 4.470 -0.000 0.000 0.295 179 S C -0.864 173.997 174.600 0.435 0.000 1.098 179 S CA -0.629 57.753 58.200 0.304 0.000 0.999 179 S CB 1.628 64.955 63.200 0.212 0.000 1.034 179 S HN 0.784 nan 8.310 nan 0.000 0.483 180 S N 1.833 117.747 115.700 0.358 0.000 2.454 180 S HA 0.803 5.273 4.470 -0.000 0.000 0.306 180 S C -1.017 173.880 174.600 0.496 0.000 1.100 180 S CA -0.441 58.000 58.200 0.402 0.000 1.087 180 S CB 0.560 63.956 63.200 0.327 0.000 1.019 180 S HN 0.509 nan 8.310 nan 0.000 0.480 181 V N 4.309 124.472 119.914 0.415 0.000 2.888 181 V HA 0.717 4.837 4.120 -0.000 0.000 0.309 181 V C -0.788 175.317 176.094 0.018 0.000 1.114 181 V CA -0.713 61.742 62.300 0.257 0.000 0.940 181 V CB 1.947 33.962 31.823 0.319 0.000 1.021 181 V HN 0.662 nan 8.190 nan 0.000 0.426 182 V N 3.534 123.283 119.914 -0.275 0.000 2.841 182 V HA 0.732 4.852 4.120 -0.000 0.000 0.310 182 V C -0.043 175.852 176.094 -0.333 0.000 1.090 182 V CA -0.149 61.893 62.300 -0.430 0.000 0.930 182 V CB 2.793 34.068 31.823 -0.914 0.000 1.014 182 V HN 1.062 nan 8.190 nan 0.000 0.425 183 T N 3.847 118.270 114.554 -0.219 0.000 2.889 183 T HA 0.777 5.127 4.350 -0.000 0.000 0.291 183 T C -0.496 174.073 174.700 -0.219 0.000 0.995 183 T CA -0.563 61.437 62.100 -0.168 0.000 1.092 183 T CB 1.470 70.294 68.868 -0.073 0.000 0.954 183 T HN 0.728 nan 8.240 nan 0.000 0.506 184 V N 3.437 123.226 119.914 -0.209 0.000 3.012 184 V HA 0.425 4.545 4.120 -0.000 0.000 0.307 184 V C -2.604 173.419 176.094 -0.119 0.000 1.166 184 V CA -2.381 59.784 62.300 -0.225 0.000 0.974 184 V CB 2.569 34.104 31.823 -0.481 0.000 1.040 184 V HN 0.713 nan 8.190 nan 0.000 0.428 185 P HA 0.128 nan 4.420 nan 0.000 0.264 185 P C 0.509 177.806 177.300 -0.006 0.000 1.193 185 P CA 0.426 63.519 63.100 -0.012 0.000 0.763 185 P CB 0.606 32.320 31.700 0.024 0.000 0.810 186 S N 1.273 116.969 115.700 -0.006 0.000 2.481 186 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 186 S C 1.714 176.327 174.600 0.022 0.000 0.996 186 S CA 1.373 59.573 58.200 0.001 0.000 0.942 186 S CB -0.503 62.695 63.200 -0.003 0.000 0.768 186 S HN 0.618 nan 8.310 nan 0.000 0.520 187 S N 1.586 117.303 115.700 0.027 0.000 2.461 187 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 187 S C 1.812 176.444 174.600 0.053 0.000 1.005 187 S CA 0.816 59.037 58.200 0.033 0.000 0.942 187 S CB -0.417 62.798 63.200 0.026 0.000 0.776 187 S HN 0.562 nan 8.310 nan 0.000 0.514 188 S N 1.748 117.497 115.700 0.083 0.000 2.562 188 S HA 0.221 4.691 4.470 -0.000 0.000 0.221 188 S C 1.672 176.380 174.600 0.179 0.000 0.975 188 S CA -0.007 58.271 58.200 0.131 0.000 0.918 188 S CB -0.776 62.553 63.200 0.215 0.000 0.772 188 S HN 0.496 nan 8.310 nan 0.000 0.531 189 L N 1.164 122.475 121.223 0.147 0.000 2.046 189 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 189 L C 2.930 179.871 176.870 0.118 0.000 1.077 189 L CA 1.428 56.362 54.840 0.156 0.000 0.747 189 L CB -1.234 40.876 42.059 0.084 0.000 0.896 189 L HN 0.543 nan 8.230 nan 0.000 0.432 190 G N -0.571 108.274 108.800 0.075 0.000 2.403 190 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 190 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 190 G C 1.685 176.608 174.900 0.038 0.000 1.154 190 G CA 1.205 46.336 45.100 0.052 0.000 0.784 190 G HN 0.460 nan 8.290 nan 0.000 0.538 191 T N -1.713 112.861 114.554 0.033 0.000 2.898 191 T HA 0.157 4.507 4.350 -0.000 0.000 0.241 191 T C 1.272 175.952 174.700 -0.033 0.000 1.024 191 T CA 0.447 62.550 62.100 0.005 0.000 1.174 191 T CB -0.249 68.623 68.868 0.005 0.000 0.873 191 T HN 0.188 nan 8.240 nan 0.000 0.422 192 Q N 2.126 121.890 119.800 -0.060 0.000 2.392 192 Q HA 0.391 4.731 4.340 -0.000 0.000 0.262 192 Q C -0.362 175.451 176.000 -0.311 0.000 1.003 192 Q CA 0.244 55.905 55.803 -0.237 0.000 0.888 192 Q CB 0.834 29.354 28.738 -0.363 0.000 1.260 192 Q HN 0.448 nan 8.270 nan 0.000 0.435 193 T N 3.557 117.892 114.554 -0.365 0.000 2.824 193 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 193 T C -1.564 172.919 174.700 -0.362 0.000 0.995 193 T CA -0.334 61.628 62.100 -0.230 0.000 1.009 193 T CB 0.226 69.046 68.868 -0.080 0.000 0.955 193 T HN 0.467 nan 8.240 nan 0.000 0.452 194 Y N 5.114 125.490 120.300 0.126 0.000 2.376 194 Y HA 0.517 5.067 4.550 -0.000 0.000 0.326 194 Y C 0.078 176.166 175.900 0.314 0.000 0.970 194 Y CA -1.376 56.857 58.100 0.222 0.000 1.248 194 Y CB 0.837 39.402 38.460 0.176 0.000 1.117 194 Y HN 0.654 nan 8.280 nan 0.000 0.476 195 I N 1.397 122.210 120.570 0.406 0.000 2.474 195 I HA 0.799 4.968 4.170 -0.000 0.000 0.294 195 I C -0.361 175.749 176.117 -0.011 0.000 1.005 195 I CA -1.462 59.950 61.300 0.186 0.000 1.113 195 I CB 1.173 39.215 38.000 0.070 0.000 1.289 195 I HN 0.546 nan 8.210 nan 0.000 0.436 196 c N 3.280 121.612 118.600 -0.446 0.000 2.355 196 c HA 0.718 5.288 4.570 -0.000 0.000 0.332 196 c C -0.413 173.399 174.090 -0.463 0.000 1.255 196 c CA -0.606 55.157 56.329 -0.943 0.000 1.792 196 c CB -0.182 41.372 42.510 -1.593 0.000 2.300 196 c HN 0.889 nan 8.230 nan 0.000 0.515 197 N N 1.642 120.111 118.700 -0.386 0.000 2.437 197 N HA 0.537 5.277 4.740 -0.000 0.000 0.259 197 N C -1.016 174.362 175.510 -0.220 0.000 0.983 197 N CA -0.437 52.478 53.050 -0.224 0.000 0.937 197 N CB 1.725 40.126 38.487 -0.143 0.000 1.122 197 N HN 0.639 nan 8.380 nan 0.000 0.499 198 V N 2.397 122.203 119.914 -0.181 0.000 2.293 198 V HA 0.270 4.390 4.120 -0.000 0.000 0.275 198 V C -0.265 175.761 176.094 -0.113 0.000 1.021 198 V CA -0.777 61.427 62.300 -0.160 0.000 0.815 198 V CB 0.548 32.270 31.823 -0.168 0.000 1.025 198 V HN 0.647 nan 8.190 nan 0.000 0.448 199 N N 2.887 121.528 118.700 -0.098 0.000 2.457 199 N HA 0.284 5.024 4.740 -0.000 0.000 0.250 199 N C -0.790 174.693 175.510 -0.046 0.000 0.982 199 N CA -0.339 52.670 53.050 -0.068 0.000 0.941 199 N CB 0.584 39.031 38.487 -0.067 0.000 1.120 199 N HN 0.733 nan 8.380 nan 0.000 0.505 200 H N 3.155 122.141 119.070 -0.140 0.000 2.638 200 H HA 0.356 4.912 4.556 -0.000 0.000 0.303 200 H C 0.600 175.877 175.328 -0.086 0.000 1.034 200 H CA -0.452 55.508 56.048 -0.148 0.000 1.225 200 H CB 0.865 30.522 29.762 -0.175 0.000 1.394 200 H HN 0.358 nan 8.280 nan 0.000 0.477 201 K N 4.491 124.647 120.400 -0.407 0.000 2.001 201 K HA 0.000 4.320 4.320 -0.000 0.000 0.208 201 K C -0.934 175.430 176.600 -0.393 0.000 1.048 201 K CA 0.944 57.044 56.287 -0.312 0.000 0.932 201 K CB -0.963 31.420 32.500 -0.195 0.000 0.715 201 K HN 0.530 nan 8.250 nan 0.000 0.437 202 P HA -0.157 nan 4.420 nan 0.000 0.216 202 P C 1.216 178.411 177.300 -0.175 0.000 1.154 202 P CA 1.807 64.712 63.100 -0.325 0.000 0.865 202 P CB 0.018 31.563 31.700 -0.260 0.000 0.789 203 S N -3.215 112.373 115.700 -0.187 0.000 2.539 203 S HA 0.160 4.630 4.470 -0.000 0.000 0.221 203 S C 0.786 175.399 174.600 0.022 0.000 0.987 203 S CA 0.062 58.294 58.200 0.053 0.000 0.929 203 S CB -0.964 62.388 63.200 0.254 0.000 0.832 203 S HN -0.010 nan 8.310 nan 0.000 0.492 204 N N 1.043 119.708 118.700 -0.058 0.000 2.754 204 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 204 N C -1.069 174.438 175.510 -0.005 0.000 1.093 204 N CA 1.144 54.170 53.050 -0.040 0.000 0.699 204 N CB -1.949 36.522 38.487 -0.028 0.000 1.016 204 N HN 0.545 nan 8.380 nan 0.000 0.552 205 T N 0.935 115.505 114.554 0.027 0.000 2.799 205 T HA 0.330 4.680 4.350 -0.000 0.000 0.286 205 T C 0.614 175.311 174.700 -0.005 0.000 0.973 205 T CA -0.382 61.733 62.100 0.026 0.000 1.035 205 T CB 1.696 70.597 68.868 0.056 0.000 0.932 205 T HN 0.218 nan 8.240 nan 0.000 0.469 206 K N 3.424 123.810 120.400 -0.024 0.000 3.029 206 K HA 0.424 4.744 4.320 -0.000 0.000 0.169 206 K C -0.969 175.601 176.600 -0.050 0.000 1.090 206 K CA -0.294 55.968 56.287 -0.041 0.000 0.883 206 K CB 0.396 32.874 32.500 -0.037 0.000 1.080 206 K HN 0.389 nan 8.250 nan 0.000 0.613 207 V N 1.595 121.470 119.914 -0.065 0.000 2.607 207 V HA 0.242 4.362 4.120 -0.000 0.000 0.289 207 V C -0.061 175.979 176.094 -0.090 0.000 1.053 207 V CA -0.379 61.877 62.300 -0.072 0.000 0.996 207 V CB 1.507 33.278 31.823 -0.086 0.000 0.995 207 V HN 0.496 nan 8.190 nan 0.000 0.476 208 D N 2.765 123.120 120.400 -0.075 0.000 2.607 208 D HA 0.234 4.874 4.640 -0.000 0.000 0.318 208 D C -0.067 176.194 176.300 -0.065 0.000 1.212 208 D CA -0.564 53.386 54.000 -0.084 0.000 0.861 208 D CB 1.116 41.881 40.800 -0.058 0.000 1.064 208 D HN 0.378 nan 8.370 nan 0.000 0.500 209 K N 1.160 121.512 120.400 -0.081 0.000 2.319 209 K HA 0.109 4.429 4.320 -0.000 0.000 0.265 209 K C -0.033 176.567 176.600 -0.000 0.000 1.000 209 K CA -0.209 56.058 56.287 -0.034 0.000 0.943 209 K CB 0.837 33.317 32.500 -0.035 0.000 0.950 209 K HN -0.030 nan 8.250 nan 0.000 0.485 210 K N 2.939 123.369 120.400 0.051 0.000 2.235 210 K HA 0.314 4.634 4.320 -0.000 0.000 0.266 210 K C -1.373 175.315 176.600 0.147 0.000 0.980 210 K CA -0.806 55.543 56.287 0.104 0.000 0.849 210 K CB 1.080 33.630 32.500 0.084 0.000 1.098 210 K HN 0.333 nan 8.250 nan 0.000 0.445 211 V N 5.507 125.561 119.914 0.232 0.000 2.348 211 V HA 0.214 4.334 4.120 -0.000 0.000 0.270 211 V C -0.445 175.778 176.094 0.215 0.000 1.037 211 V CA -0.474 61.973 62.300 0.245 0.000 0.872 211 V CB 0.620 32.657 31.823 0.356 0.000 1.002 211 V HN 0.875 nan 8.190 nan 0.000 0.464 212 E N 5.384 125.676 120.200 0.154 0.000 2.288 212 E HA 0.691 5.041 4.350 -0.000 0.000 0.268 212 E C -2.900 173.759 176.600 0.097 0.000 0.885 212 E CA -2.256 54.220 56.400 0.128 0.000 0.767 212 E CB 1.721 31.483 29.700 0.102 0.000 1.220 212 E HN 0.350 nan 8.360 nan 0.000 0.427 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.136 63.100 0.060 0.000 0.800 213 P CB 0.000 31.731 31.700 0.052 0.000 0.726