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 1s78_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFT DYTMDWVRQA PGKGLEWVAD DATA SEQUENCE VPNSGGSIYN QRFKGRFTLS VDRSKNTLYL QLRAEDTAVY YcARNLGPYF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 0.000 176.520 176.600 -0.134 0.000 1.382 1 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 2 V N 3.611 123.325 119.914 -0.334 0.000 2.540 2 V HA 0.034 4.154 4.120 -0.000 0.000 0.297 2 V C 0.207 176.099 176.094 -0.338 0.000 1.024 2 V CA 0.825 62.872 62.300 -0.422 0.000 1.105 2 V CB 0.275 31.436 31.823 -1.105 0.000 0.938 2 V HN 0.632 nan 8.190 nan 0.000 0.482 3 Q N 5.505 125.243 119.800 -0.103 0.000 2.372 3 Q HA 0.817 5.157 4.340 -0.000 0.000 0.273 3 Q C -1.660 174.352 176.000 0.020 0.000 1.078 3 Q CA -1.005 54.776 55.803 -0.037 0.000 0.806 3 Q CB 2.517 31.244 28.738 -0.018 0.000 1.332 3 Q HN 0.562 nan 8.270 nan 0.000 0.435 4 L N 1.739 122.988 121.223 0.043 0.000 2.362 4 L HA 0.719 5.059 4.340 -0.000 0.000 0.275 4 L C -0.960 175.927 176.870 0.027 0.000 0.998 4 L CA -1.302 53.558 54.840 0.033 0.000 0.820 4 L CB 2.192 44.273 42.059 0.036 0.000 1.270 4 L HN 0.499 nan 8.230 nan 0.000 0.415 5 V N 1.395 121.309 119.914 -0.002 0.000 2.380 5 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 5 V C -0.328 175.779 176.094 0.020 0.000 1.015 5 V CA -0.783 61.526 62.300 0.016 0.000 0.834 5 V CB 1.293 33.117 31.823 0.003 0.000 1.009 5 V HN 0.686 nan 8.190 nan 0.000 0.428 6 E N 2.661 122.898 120.200 0.063 0.000 2.354 6 E HA 0.622 4.972 4.350 -0.000 0.000 0.269 6 E C 0.135 176.793 176.600 0.097 0.000 1.036 6 E CA 0.017 56.494 56.400 0.128 0.000 0.876 6 E CB 1.074 30.904 29.700 0.217 0.000 1.009 6 E HN 0.860 nan 8.360 nan 0.000 0.416 7 S N 0.244 116.003 115.700 0.098 0.000 2.651 7 S HA 0.782 5.252 4.470 -0.000 0.000 0.279 7 S C 0.693 175.316 174.600 0.037 0.000 1.148 7 S CA -0.602 57.630 58.200 0.052 0.000 0.837 7 S CB 1.773 64.993 63.200 0.033 0.000 1.138 7 S HN 0.828 nan 8.310 nan 0.000 0.478 8 G N -0.333 108.472 108.800 0.008 0.000 2.213 8 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.226 8 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.226 8 G C 0.553 175.419 174.900 -0.057 0.000 0.992 8 G CA -0.077 45.009 45.100 -0.024 0.000 0.632 8 G HN 1.445 nan 8.290 nan 0.000 0.511 9 G N 0.124 108.899 108.800 -0.043 0.000 2.559 9 G HA2 0.625 4.585 3.960 -0.000 0.000 0.235 9 G HA3 0.625 4.585 3.960 -0.000 0.000 0.235 9 G C 0.655 175.534 174.900 -0.036 0.000 1.266 9 G CA 1.106 46.178 45.100 -0.047 0.000 0.847 9 G HN 1.587 nan 8.290 nan 0.000 0.583 10 G N -0.542 108.238 108.800 -0.033 0.000 2.510 10 G HA2 0.478 4.438 3.960 -0.000 0.000 0.277 10 G HA3 0.478 4.438 3.960 -0.000 0.000 0.277 10 G C -1.775 173.125 174.900 -0.000 0.000 1.223 10 G CA -0.797 44.291 45.100 -0.019 0.000 0.887 10 G HN 0.798 nan 8.290 nan 0.000 0.485 11 L N 0.690 121.922 121.223 0.015 0.000 2.362 11 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 11 L C -0.321 176.582 176.870 0.054 0.000 0.998 11 L CA -0.757 54.116 54.840 0.055 0.000 0.820 11 L CB 2.045 44.152 42.059 0.079 0.000 1.270 11 L HN 0.729 nan 8.230 nan 0.000 0.415 12 V N 0.567 120.522 119.914 0.067 0.000 2.971 12 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 12 V C -0.773 175.358 176.094 0.062 0.000 1.130 12 V CA -0.999 61.328 62.300 0.046 0.000 0.964 12 V CB 1.671 33.502 31.823 0.013 0.000 1.029 12 V HN 0.717 nan 8.190 nan 0.000 0.427 13 Q N 1.677 121.502 119.800 0.042 0.000 2.312 13 Q HA 0.426 4.766 4.340 -0.000 0.000 0.236 13 Q C -2.540 173.476 176.000 0.025 0.000 0.965 13 Q CA -1.740 54.081 55.803 0.030 0.000 0.894 13 Q CB 0.795 29.542 28.738 0.015 0.000 1.225 13 Q HN 0.528 nan 8.270 nan 0.000 0.478 14 P HA -0.060 nan 4.420 nan 0.000 0.264 14 P C 0.258 177.568 177.300 0.016 0.000 1.183 14 P CA 1.051 64.164 63.100 0.023 0.000 0.763 14 P CB 0.179 31.888 31.700 0.015 0.000 0.807 15 G N 1.745 110.558 108.800 0.020 0.000 2.182 15 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.248 15 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.248 15 G C 0.416 175.321 174.900 0.007 0.000 1.042 15 G CA -0.289 44.819 45.100 0.014 0.000 0.775 15 G HN 0.885 nan 8.290 nan 0.000 0.501 16 G N -1.038 107.766 108.800 0.007 0.000 2.489 16 G HA2 0.749 4.709 3.960 -0.000 0.000 0.327 16 G HA3 0.749 4.709 3.960 -0.000 0.000 0.327 16 G C -0.032 174.856 174.900 -0.019 0.000 1.189 16 G CA 0.339 45.436 45.100 -0.005 0.000 0.962 16 G HN 0.651 nan 8.290 nan 0.000 0.486 17 S N -1.392 114.287 115.700 -0.035 0.000 2.713 17 S HA 0.789 5.259 4.470 -0.000 0.000 0.283 17 S C -0.930 173.615 174.600 -0.090 0.000 1.161 17 S CA -0.330 57.833 58.200 -0.062 0.000 0.999 17 S CB 1.417 64.582 63.200 -0.059 0.000 1.039 17 S HN 0.628 nan 8.310 nan 0.000 0.548 18 L N 1.963 123.103 121.223 -0.138 0.000 3.481 18 L HA 0.279 4.619 4.340 -0.000 0.000 0.267 18 L C -1.081 175.645 176.870 -0.240 0.000 0.972 18 L CA -0.137 54.600 54.840 -0.172 0.000 1.150 18 L CB 1.234 43.178 42.059 -0.191 0.000 1.902 18 L HN 0.743 nan 8.230 nan 0.000 0.561 19 R N 5.814 126.200 120.500 -0.189 0.000 2.338 19 R HA 0.795 5.135 4.340 -0.000 0.000 0.317 19 R C -1.699 174.503 176.300 -0.162 0.000 0.968 19 R CA -0.688 55.297 56.100 -0.192 0.000 0.849 19 R CB 0.983 31.211 30.300 -0.119 0.000 1.128 19 R HN 0.676 nan 8.270 nan 0.000 0.448 20 L N 2.833 123.894 121.223 -0.270 0.000 2.343 20 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 20 L C -0.158 176.728 176.870 0.026 0.000 1.056 20 L CA -0.973 53.744 54.840 -0.205 0.000 0.804 20 L CB 1.945 43.699 42.059 -0.508 0.000 1.203 20 L HN 0.712 nan 8.230 nan 0.000 0.440 21 S N 0.378 116.157 115.700 0.131 0.000 2.537 21 S HA 0.494 4.964 4.470 -0.000 0.000 0.301 21 S C -0.782 173.914 174.600 0.159 0.000 1.092 21 S CA -0.737 57.505 58.200 0.070 0.000 1.048 21 S CB 1.986 65.176 63.200 -0.016 0.000 1.053 21 S HN 0.686 nan 8.310 nan 0.000 0.501 22 c N 2.699 121.316 118.600 0.029 0.000 2.319 22 c HA 0.808 5.378 4.570 -0.000 0.000 0.323 22 c C 0.106 174.095 174.090 -0.168 0.000 1.277 22 c CA -0.370 55.912 56.329 -0.078 0.000 1.517 22 c CB -0.678 41.665 42.510 -0.278 0.000 2.206 22 c HN 1.001 nan 8.230 nan 0.000 0.486 23 A N 5.202 127.938 122.820 -0.139 0.000 2.322 23 A HA 0.750 5.070 4.320 -0.000 0.000 0.327 23 A C 0.281 177.768 177.584 -0.163 0.000 1.394 23 A CA -0.014 51.912 52.037 -0.186 0.000 0.921 23 A CB 0.279 19.193 19.000 -0.144 0.000 1.153 23 A HN 1.523 nan 8.150 nan 0.000 0.523 24 A N 2.300 124.984 122.820 -0.228 0.000 2.271 24 A HA 0.880 5.200 4.320 -0.000 0.000 0.288 24 A C 0.518 177.919 177.584 -0.305 0.000 1.094 24 A CA 0.300 52.236 52.037 -0.168 0.000 0.828 24 A CB 0.387 19.370 19.000 -0.029 0.000 1.091 24 A HN 2.269 nan 8.150 nan 0.000 0.493 25 S N -1.463 114.078 115.700 -0.265 0.000 2.597 25 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 25 S C 0.193 174.707 174.600 -0.143 0.000 1.132 25 S CA 0.249 58.294 58.200 -0.260 0.000 0.835 25 S CB 0.614 63.717 63.200 -0.162 0.000 1.092 25 S HN 2.691 nan 8.310 nan 0.000 0.457 26 G N 0.338 109.069 108.800 -0.115 0.000 2.157 26 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.248 26 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.248 26 G C -0.184 174.794 174.900 0.129 0.000 0.979 26 G CA 0.706 45.803 45.100 -0.004 0.000 0.650 26 G HN 2.115 nan 8.290 nan 0.000 0.529 27 F N -2.317 117.612 119.950 -0.033 0.000 2.686 27 F HA 0.727 5.254 4.527 -0.000 0.000 0.311 27 F C -0.048 175.825 175.800 0.121 0.000 1.128 27 F CA -0.921 57.092 58.000 0.022 0.000 0.946 27 F CB 0.554 39.513 39.000 -0.069 0.000 1.336 27 F HN -0.023 nan 8.300 nan 0.000 0.457 28 T N 3.383 118.159 114.554 0.371 0.000 2.933 28 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 28 T C 0.756 175.693 174.700 0.395 0.000 0.925 28 T CA 0.251 62.516 62.100 0.276 0.000 1.156 28 T CB -0.676 68.332 68.868 0.234 0.000 0.916 28 T HN 0.571 nan 8.240 nan 0.000 0.601 29 F N 3.700 123.600 119.950 -0.083 0.000 2.184 29 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 29 F C 2.330 178.230 175.800 0.167 0.000 1.076 29 F CA 1.702 59.660 58.000 -0.070 0.000 1.295 29 F CB -0.398 38.466 39.000 -0.226 0.000 1.026 29 F HN 0.529 nan 8.300 nan 0.000 0.494 30 T N -3.170 111.444 114.554 0.100 0.000 3.129 30 T HA 0.040 4.390 4.350 -0.000 0.000 0.251 30 T C 0.866 175.547 174.700 -0.033 0.000 1.117 30 T CA 0.596 62.692 62.100 -0.008 0.000 1.034 30 T CB -0.190 68.706 68.868 0.047 0.000 0.968 30 T HN 0.128 nan 8.240 nan 0.000 0.526 31 D N 0.081 120.476 120.400 -0.009 0.000 2.369 31 D HA 0.219 4.859 4.640 -0.000 0.000 0.211 31 D C -0.566 175.440 176.300 -0.490 0.000 1.077 31 D CA 0.062 53.919 54.000 -0.238 0.000 0.842 31 D CB 0.257 40.874 40.800 -0.306 0.000 0.947 31 D HN 0.471 nan 8.370 nan 0.000 0.509 32 Y N -0.289 119.997 120.300 -0.024 0.000 2.545 32 Y HA 0.381 4.931 4.550 -0.000 0.000 0.348 32 Y C 0.596 176.423 175.900 -0.120 0.000 1.002 32 Y CA -1.279 56.786 58.100 -0.058 0.000 1.039 32 Y CB 1.682 40.126 38.460 -0.027 0.000 1.271 32 Y HN -0.324 nan 8.280 nan 0.000 0.467 33 T N 0.183 114.773 114.554 0.059 0.000 2.902 33 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 33 T C -0.357 174.367 174.700 0.040 0.000 1.009 33 T CA -0.948 61.160 62.100 0.013 0.000 1.051 33 T CB 0.947 69.833 68.868 0.030 0.000 0.999 33 T HN 0.382 nan 8.240 nan 0.000 0.474 34 M N 2.003 121.603 119.600 0.001 0.000 2.644 34 M HA 0.597 5.077 4.480 -0.000 0.000 0.316 34 M C -1.043 175.231 176.300 -0.043 0.000 1.200 34 M CA -0.618 54.658 55.300 -0.040 0.000 0.944 34 M CB 1.484 34.043 32.600 -0.068 0.000 1.691 34 M HN 0.747 nan 8.290 nan 0.000 0.471 35 D N -0.460 119.822 120.400 -0.197 0.000 2.523 35 D HA 0.592 5.232 4.640 -0.000 0.000 0.236 35 D C -1.636 174.400 176.300 -0.438 0.000 1.094 35 D CA -0.070 53.823 54.000 -0.179 0.000 0.942 35 D CB 1.434 42.124 40.800 -0.183 0.000 1.447 35 D HN 0.417 nan 8.370 nan 0.000 0.479 36 W N 0.631 121.852 121.300 -0.131 0.000 2.587 36 W HA 0.627 5.287 4.660 0.000 0.000 0.324 36 W C -1.031 175.431 176.519 -0.095 0.000 1.040 36 W CA -0.678 56.605 57.345 -0.104 0.000 1.222 36 W CB 1.551 30.973 29.460 -0.063 0.000 1.381 36 W HN -0.026 nan 8.180 nan 0.000 0.483 37 V N 4.618 124.669 119.914 0.228 0.000 2.588 37 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 37 V C -0.056 176.256 176.094 0.363 0.000 1.042 37 V CA -1.310 61.157 62.300 0.278 0.000 0.877 37 V CB 1.421 33.408 31.823 0.273 0.000 0.996 37 V HN 0.588 nan 8.190 nan 0.000 0.425 38 R N 3.353 123.962 120.500 0.182 0.000 2.720 38 R HA 0.803 5.143 4.340 -0.000 0.000 0.272 38 R C -0.890 175.434 176.300 0.040 0.000 0.991 38 R CA -0.899 55.130 56.100 -0.118 0.000 1.010 38 R CB 2.124 32.039 30.300 -0.643 0.000 1.141 38 R HN 0.661 nan 8.270 nan 0.000 0.494 39 Q N 1.360 121.133 119.800 -0.046 0.000 2.337 39 Q HA 0.416 4.756 4.340 -0.000 0.000 0.260 39 Q C -1.396 174.593 176.000 -0.018 0.000 0.982 39 Q CA -0.494 55.343 55.803 0.057 0.000 0.734 39 Q CB 2.138 31.000 28.738 0.207 0.000 1.272 39 Q HN 0.845 nan 8.270 nan 0.000 0.461 40 A N 4.513 127.337 122.820 0.006 0.000 2.386 40 A HA 0.528 4.848 4.320 -0.000 0.000 0.248 40 A C -2.314 175.296 177.584 0.044 0.000 1.082 40 A CA -1.198 50.850 52.037 0.019 0.000 0.789 40 A CB -0.074 18.952 19.000 0.043 0.000 1.025 40 A HN 0.552 nan 8.150 nan 0.000 0.490 41 P HA 0.213 nan 4.420 nan 0.000 0.258 41 P C 0.910 178.248 177.300 0.063 0.000 1.187 41 P CA 1.952 65.089 63.100 0.062 0.000 0.767 41 P CB 0.295 32.043 31.700 0.080 0.000 0.770 42 G N 2.157 110.994 108.800 0.061 0.000 2.162 42 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 42 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 42 G C 0.252 175.185 174.900 0.055 0.000 0.976 42 G CA 0.087 45.221 45.100 0.057 0.000 0.655 42 G HN 0.504 nan 8.290 nan 0.000 0.533 43 K N -0.376 120.060 120.400 0.060 0.000 2.393 43 K HA 0.648 4.968 4.320 -0.000 0.000 0.241 43 K C 1.406 178.047 176.600 0.069 0.000 1.055 43 K CA -0.391 55.933 56.287 0.062 0.000 0.951 43 K CB 0.854 33.393 32.500 0.065 0.000 1.285 43 K HN 0.198 nan 8.250 nan 0.000 0.500 44 G N 0.173 109.018 108.800 0.076 0.000 2.546 44 G HA2 0.343 4.303 3.960 -0.000 0.000 0.239 44 G HA3 0.343 4.303 3.960 -0.000 0.000 0.239 44 G C -0.680 174.290 174.900 0.118 0.000 1.476 44 G CA -0.628 44.523 45.100 0.085 0.000 1.064 44 G HN 0.308 nan 8.290 nan 0.000 0.561 45 L N -0.121 121.188 121.223 0.143 0.000 2.317 45 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 45 L C -0.126 176.890 176.870 0.245 0.000 1.024 45 L CA -0.471 54.494 54.840 0.209 0.000 0.810 45 L CB 1.945 44.144 42.059 0.234 0.000 1.240 45 L HN 0.606 nan 8.230 nan 0.000 0.427 46 E N 2.515 122.878 120.200 0.272 0.000 2.199 46 E HA 0.166 4.516 4.350 -0.000 0.000 0.265 46 E C -1.577 175.261 176.600 0.397 0.000 0.882 46 E CA -0.810 55.781 56.400 0.318 0.000 0.759 46 E CB 1.476 31.343 29.700 0.278 0.000 1.148 46 E HN 0.510 nan 8.360 nan 0.000 0.412 47 W N 6.115 127.580 121.300 0.275 0.000 2.266 47 W HA 0.264 4.924 4.660 -0.000 0.000 0.317 47 W C -0.483 176.254 176.519 0.364 0.000 1.310 47 W CA -0.221 57.287 57.345 0.271 0.000 1.207 47 W CB 0.986 30.608 29.460 0.271 0.000 1.199 47 W HN 0.391 nan 8.180 nan 0.000 0.544 48 V N 4.770 124.427 119.914 -0.427 0.000 2.502 48 V HA 0.501 4.621 4.120 -0.000 0.000 0.234 48 V C 0.899 176.527 176.094 -0.776 0.000 1.072 48 V CA 1.092 63.181 62.300 -0.352 0.000 1.094 48 V CB -0.958 30.794 31.823 -0.118 0.000 0.761 48 V HN 0.766 nan 8.190 nan 0.000 0.489 49 A N -0.355 122.112 122.820 -0.588 0.000 2.524 49 A HA 0.702 5.022 4.320 -0.000 0.000 0.303 49 A C -2.063 175.651 177.584 0.217 0.000 1.195 49 A CA 0.020 51.917 52.037 -0.233 0.000 0.651 49 A CB 1.656 20.720 19.000 0.108 0.000 1.323 49 A HN 0.405 nan 8.150 nan 0.000 0.479 50 D N -1.250 119.365 120.400 0.358 0.000 2.970 50 D HA 0.516 5.156 4.640 -0.000 0.000 0.230 50 D C -0.960 175.491 176.300 0.251 0.000 1.276 50 D CA -0.212 53.997 54.000 0.348 0.000 0.910 50 D CB 1.971 43.043 40.800 0.452 0.000 1.590 50 D HN 0.716 nan 8.370 nan 0.000 0.551 51 V N 3.987 124.013 119.914 0.186 0.000 3.707 51 V HA 0.799 4.919 4.120 -0.000 0.000 0.293 51 V C -2.166 173.979 176.094 0.085 0.000 1.307 51 V CA -1.438 60.954 62.300 0.153 0.000 0.971 51 V CB 2.401 34.330 31.823 0.176 0.000 1.263 51 V HN 0.739 nan 8.190 nan 0.000 0.473 52 P HA 0.230 nan 4.420 nan 0.000 0.433 52 P C -0.260 177.056 177.300 0.026 0.000 1.269 52 P CA -0.061 63.029 63.100 -0.018 0.000 1.705 52 P CB 0.925 32.505 31.700 -0.200 0.000 1.592 53 N N 0.432 119.139 118.700 0.011 0.000 2.428 53 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 53 N C 1.754 177.283 175.510 0.033 0.000 1.028 53 N CA 1.639 54.702 53.050 0.022 0.000 0.877 53 N CB -0.334 38.156 38.487 0.004 0.000 1.064 53 N HN 0.127 nan 8.380 nan 0.000 0.434 54 S N -0.492 115.228 115.700 0.033 0.000 2.446 54 S HA 0.200 4.670 4.470 -0.000 0.000 0.225 54 S C 1.597 176.230 174.600 0.055 0.000 1.016 54 S CA 1.024 59.249 58.200 0.041 0.000 0.943 54 S CB 0.087 63.310 63.200 0.039 0.000 0.786 54 S HN 0.437 nan 8.310 nan 0.000 0.508 55 G N 0.614 109.454 108.800 0.066 0.000 2.176 55 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.253 55 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.253 55 G C 0.352 175.310 174.900 0.097 0.000 0.979 55 G CA -0.094 45.057 45.100 0.085 0.000 0.641 55 G HN 1.108 nan 8.290 nan 0.000 0.530 56 G N 0.019 108.874 108.800 0.091 0.000 2.420 56 G HA2 0.697 4.657 3.960 -0.000 0.000 0.284 56 G HA3 0.697 4.657 3.960 -0.000 0.000 0.284 56 G C 0.178 175.160 174.900 0.137 0.000 1.177 56 G CA 0.810 45.975 45.100 0.109 0.000 0.841 56 G HN 1.441 nan 8.290 nan 0.000 0.527 57 S N -0.137 115.672 115.700 0.181 0.000 2.566 57 S HA 0.724 5.194 4.470 -0.000 0.000 0.298 57 S C -0.658 174.082 174.600 0.234 0.000 1.083 57 S CA -0.812 57.529 58.200 0.235 0.000 0.978 57 S CB 2.015 65.388 63.200 0.288 0.000 1.073 57 S HN 0.467 nan 8.310 nan 0.000 0.491 58 I N 2.614 123.328 120.570 0.239 0.000 2.410 58 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 58 I C -1.364 174.910 176.117 0.262 0.000 1.009 58 I CA -0.777 60.619 61.300 0.160 0.000 1.111 58 I CB 1.087 39.225 38.000 0.231 0.000 1.262 58 I HN 0.794 nan 8.210 nan 0.000 0.443 59 Y N 3.717 124.139 120.300 0.203 0.000 2.446 59 Y HA 0.536 5.086 4.550 -0.000 0.000 0.345 59 Y C -0.032 175.865 175.900 -0.006 0.000 0.984 59 Y CA -1.749 56.351 58.100 0.001 0.000 1.058 59 Y CB 0.499 38.990 38.460 0.052 0.000 1.220 59 Y HN 0.456 nan 8.280 nan 0.000 0.455 60 N N 2.975 121.574 118.700 -0.168 0.000 2.301 60 N HA -0.105 4.635 4.740 -0.000 0.000 0.267 60 N C 0.952 176.574 175.510 0.186 0.000 1.304 60 N CA 0.560 53.661 53.050 0.085 0.000 0.851 60 N CB 0.790 39.297 38.487 0.033 0.000 1.070 60 N HN 0.826 nan 8.380 nan 0.000 0.483 61 Q N 3.149 123.039 119.800 0.149 0.000 2.268 61 Q HA -0.206 4.134 4.340 -0.000 0.000 0.210 61 Q C 1.327 177.286 176.000 -0.068 0.000 0.988 61 Q CA 0.976 56.855 55.803 0.128 0.000 0.883 61 Q CB -0.093 28.687 28.738 0.070 0.000 0.911 61 Q HN 0.560 nan 8.270 nan 0.000 0.430 62 R N -0.160 120.153 120.500 -0.312 0.000 2.174 62 R HA -0.149 4.191 4.340 -0.000 0.000 0.253 62 R C 1.082 176.898 176.300 -0.806 0.000 1.165 62 R CA 1.222 56.895 56.100 -0.712 0.000 0.984 62 R CB -0.202 29.339 30.300 -1.266 0.000 0.873 62 R HN 0.330 nan 8.270 nan 0.000 0.456 63 F N -0.090 119.729 119.950 -0.218 0.000 2.698 63 F HA 0.266 4.793 4.527 -0.000 0.000 0.304 63 F C 0.678 176.216 175.800 -0.438 0.000 1.108 63 F CA -0.591 57.099 58.000 -0.516 0.000 1.263 63 F CB 0.386 38.954 39.000 -0.721 0.000 1.013 63 F HN -0.322 nan 8.300 nan 0.000 0.532 64 K N 1.310 121.596 120.400 -0.190 0.000 2.379 64 K HA 0.342 4.662 4.320 -0.000 0.000 0.284 64 K C 1.152 177.621 176.600 -0.218 0.000 1.044 64 K CA 1.128 57.209 56.287 -0.343 0.000 0.974 64 K CB 0.658 33.122 32.500 -0.060 0.000 0.962 64 K HN 0.469 nan 8.250 nan 0.000 0.474 65 G N 4.853 113.513 108.800 -0.233 0.000 2.336 65 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.233 65 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.233 65 G C 1.079 175.941 174.900 -0.062 0.000 1.053 65 G CA 0.221 45.253 45.100 -0.113 0.000 0.625 65 G HN 0.700 nan 8.290 nan 0.000 0.511 66 R N -0.832 119.624 120.500 -0.073 0.000 2.127 66 R HA 0.268 4.608 4.340 -0.000 0.000 0.217 66 R C 0.273 176.749 176.300 0.293 0.000 1.074 66 R CA 0.850 56.960 56.100 0.016 0.000 0.991 66 R CB 0.020 30.232 30.300 -0.146 0.000 0.895 66 R HN 0.341 nan 8.270 nan 0.000 0.450 67 F N -0.062 119.814 119.950 -0.124 0.000 2.546 67 F HA 0.393 4.920 4.527 -0.000 0.000 0.320 67 F C -0.035 175.659 175.800 -0.176 0.000 1.076 67 F CA -1.246 56.649 58.000 -0.174 0.000 0.928 67 F CB 2.164 41.043 39.000 -0.202 0.000 1.189 67 F HN -0.332 nan 8.300 nan 0.000 0.465 68 T N 4.250 118.804 114.554 -0.000 0.000 2.991 68 T HA 0.525 4.875 4.350 -0.000 0.000 0.303 68 T C -0.628 174.070 174.700 -0.002 0.000 1.015 68 T CA -0.602 61.492 62.100 -0.011 0.000 1.007 68 T CB 1.411 70.267 68.868 -0.019 0.000 1.034 68 T HN 0.204 nan 8.240 nan 0.000 0.446 69 L N 3.012 124.279 121.223 0.074 0.000 2.357 69 L HA 0.790 5.130 4.340 -0.000 0.000 0.273 69 L C 0.395 177.361 176.870 0.160 0.000 1.080 69 L CA -0.654 54.274 54.840 0.147 0.000 0.803 69 L CB 1.383 43.572 42.059 0.216 0.000 1.174 69 L HN 0.795 nan 8.230 nan 0.000 0.443 70 S N 0.816 116.652 115.700 0.227 0.000 2.638 70 S HA 0.818 5.288 4.470 -0.000 0.000 0.274 70 S C -0.723 174.076 174.600 0.331 0.000 1.157 70 S CA -0.843 57.496 58.200 0.231 0.000 0.826 70 S CB 2.178 65.477 63.200 0.164 0.000 1.139 70 S HN 0.418 nan 8.310 nan 0.000 0.474 71 V N -1.371 118.717 119.914 0.291 0.000 2.709 71 V HA 0.718 4.838 4.120 -0.000 0.000 0.308 71 V C -1.468 174.804 176.094 0.296 0.000 1.062 71 V CA -0.634 61.858 62.300 0.321 0.000 0.901 71 V CB 1.836 33.837 31.823 0.297 0.000 1.003 71 V HN 0.951 nan 8.190 nan 0.000 0.425 72 D N 3.568 124.153 120.400 0.308 0.000 2.479 72 D HA 0.262 4.902 4.640 -0.000 0.000 0.247 72 D C 1.370 177.736 176.300 0.109 0.000 1.119 72 D CA -0.472 53.655 54.000 0.211 0.000 0.922 72 D CB 1.204 42.169 40.800 0.275 0.000 1.014 72 D HN 0.801 nan 8.370 nan 0.000 0.510 73 R N 1.526 122.115 120.500 0.149 0.000 2.237 73 R HA -0.105 4.235 4.340 -0.000 0.000 0.219 73 R C 1.428 177.747 176.300 0.032 0.000 1.080 73 R CA 1.198 57.398 56.100 0.166 0.000 0.995 73 R CB -0.241 30.207 30.300 0.247 0.000 0.875 73 R HN 0.223 nan 8.270 nan 0.000 0.462 74 S N 1.006 116.716 115.700 0.016 0.000 2.447 74 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 74 S C 1.208 175.763 174.600 -0.075 0.000 1.006 74 S CA 0.770 58.960 58.200 -0.018 0.000 0.957 74 S CB 0.062 63.264 63.200 0.002 0.000 0.773 74 S HN 0.546 nan 8.310 nan 0.000 0.507 75 K N 0.711 121.041 120.400 -0.118 0.000 2.413 75 K HA 0.286 4.606 4.320 -0.000 0.000 0.204 75 K C -0.156 176.223 176.600 -0.370 0.000 1.041 75 K CA -0.120 56.061 56.287 -0.175 0.000 1.082 75 K CB -0.058 32.385 32.500 -0.095 0.000 0.871 75 K HN 0.384 nan 8.250 nan 0.000 0.535 76 N N 1.937 120.286 118.700 -0.585 0.000 2.708 76 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 76 N C -0.917 173.763 175.510 -1.384 0.000 1.097 76 N CA 0.842 53.046 53.050 -1.411 0.000 0.710 76 N CB -0.785 37.104 38.487 -0.997 0.000 1.032 76 N HN 0.182 nan 8.380 nan 0.000 0.551 77 T N 1.300 115.411 114.554 -0.739 0.000 2.856 77 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 77 T C 0.017 174.565 174.700 -0.253 0.000 1.008 77 T CA -0.776 61.044 62.100 -0.467 0.000 0.997 77 T CB 2.099 70.709 68.868 -0.431 0.000 0.992 77 T HN 0.202 nan 8.240 nan 0.000 0.454 78 L N 0.737 121.844 121.223 -0.194 0.000 2.341 78 L HA 0.754 5.094 4.340 -0.000 0.000 0.267 78 L C -1.665 175.119 176.870 -0.142 0.000 1.009 78 L CA -1.348 53.472 54.840 -0.033 0.000 0.819 78 L CB 0.458 42.641 42.059 0.207 0.000 1.323 78 L HN 0.628 nan 8.230 nan 0.000 0.425 79 Y N 1.532 121.984 120.300 0.254 0.000 2.524 79 Y HA 0.721 5.271 4.550 -0.000 0.000 0.344 79 Y C -0.496 175.463 175.900 0.099 0.000 1.012 79 Y CA -0.874 57.332 58.100 0.176 0.000 1.068 79 Y CB 2.442 40.934 38.460 0.053 0.000 1.249 79 Y HN 0.550 nan 8.280 nan 0.000 0.468 80 L N 3.048 124.245 121.223 -0.044 0.000 2.377 80 L HA 0.493 4.833 4.340 -0.000 0.000 0.270 80 L C -0.871 175.719 176.870 -0.467 0.000 0.991 80 L CA -0.683 53.875 54.840 -0.470 0.000 0.851 80 L CB 1.193 42.462 42.059 -1.317 0.000 1.218 80 L HN 0.670 nan 8.230 nan 0.000 0.420 81 Q N 4.050 123.656 119.800 -0.325 0.000 2.259 81 Q HA 0.831 5.171 4.340 -0.000 0.000 0.246 81 Q C -1.738 174.027 176.000 -0.392 0.000 0.920 81 Q CA 0.074 55.703 55.803 -0.288 0.000 0.895 81 Q CB 1.278 29.923 28.738 -0.154 0.000 1.220 81 Q HN 0.738 nan 8.270 nan 0.000 0.439 82 L N 2.836 124.100 121.223 0.069 0.000 2.703 82 L HA 0.500 4.840 4.340 -0.000 0.000 0.257 82 L C -1.096 175.823 176.870 0.081 0.000 0.923 82 L CA -0.667 54.230 54.840 0.095 0.000 0.936 82 L CB 1.872 43.967 42.059 0.060 0.000 1.482 82 L HN 0.818 nan 8.230 nan 0.000 0.432 83 R N 2.086 122.647 120.500 0.103 0.000 2.888 83 R HA 0.834 5.174 4.340 -0.000 0.000 0.266 83 R C 0.452 176.809 176.300 0.096 0.000 1.020 83 R CA -0.090 56.059 56.100 0.081 0.000 0.963 83 R CB 1.765 32.103 30.300 0.063 0.000 1.197 83 R HN 0.582 nan 8.270 nan 0.000 0.481 84 A N 1.653 124.517 122.820 0.073 0.000 1.896 84 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 84 A C 1.701 179.342 177.584 0.095 0.000 1.206 84 A CA 2.331 54.413 52.037 0.076 0.000 0.647 84 A CB -0.905 18.125 19.000 0.050 0.000 0.828 84 A HN 0.907 nan 8.150 nan 0.000 0.455 85 E N 0.489 120.745 120.200 0.094 0.000 2.273 85 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 85 E C 0.928 177.620 176.600 0.153 0.000 1.002 85 E CA 1.294 57.759 56.400 0.108 0.000 0.828 85 E CB -0.214 29.545 29.700 0.098 0.000 0.747 85 E HN 0.673 nan 8.360 nan 0.000 0.491 86 D N 0.083 120.596 120.400 0.189 0.000 2.340 86 D HA -0.025 4.615 4.640 -0.000 0.000 0.220 86 D C -0.051 176.394 176.300 0.243 0.000 1.039 86 D CA 0.370 54.533 54.000 0.271 0.000 0.866 86 D CB -0.056 40.949 40.800 0.342 0.000 0.913 86 D HN 0.013 nan 8.370 nan 0.000 0.523 87 T N 1.729 116.382 114.554 0.164 0.000 2.751 87 T HA 0.405 4.755 4.350 -0.000 0.000 0.279 87 T C 0.229 174.977 174.700 0.081 0.000 0.941 87 T CA 0.046 62.229 62.100 0.138 0.000 1.192 87 T CB 0.356 69.298 68.868 0.123 0.000 0.883 87 T HN 0.172 nan 8.240 nan 0.000 0.534 88 A N 3.235 126.082 122.820 0.045 0.000 2.567 88 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 88 A C -0.878 176.596 177.584 -0.184 0.000 1.048 88 A CA -0.889 51.069 52.037 -0.132 0.000 0.661 88 A CB 0.902 19.702 19.000 -0.333 0.000 1.288 88 A HN 0.522 nan 8.150 nan 0.000 0.424 89 V N 0.979 120.760 119.914 -0.222 0.000 2.498 89 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 89 V C -0.966 174.894 176.094 -0.390 0.000 1.048 89 V CA 0.130 62.284 62.300 -0.243 0.000 0.967 89 V CB 0.295 31.930 31.823 -0.313 0.000 0.988 89 V HN 0.651 nan 8.190 nan 0.000 0.473 90 Y N 4.250 124.454 120.300 -0.160 0.000 2.417 90 Y HA 0.502 5.052 4.550 -0.000 0.000 0.336 90 Y C -0.079 175.907 175.900 0.142 0.000 0.961 90 Y CA -0.484 57.626 58.100 0.017 0.000 1.215 90 Y CB 0.761 39.190 38.460 -0.052 0.000 1.120 90 Y HN 0.537 nan 8.280 nan 0.000 0.499 91 Y N 1.889 122.435 120.300 0.410 0.000 2.301 91 Y HA 0.400 4.950 4.550 -0.000 0.000 0.325 91 Y C 0.431 176.358 175.900 0.045 0.000 1.203 91 Y CA -0.689 57.581 58.100 0.284 0.000 1.255 91 Y CB 1.087 39.784 38.460 0.395 0.000 1.232 91 Y HN 0.598 nan 8.280 nan 0.000 0.501 92 c N 3.056 121.574 118.600 -0.136 0.000 2.345 92 c HA 0.967 5.537 4.570 -0.000 0.000 0.323 92 c C -0.391 173.400 174.090 -0.498 0.000 1.276 92 c CA -0.286 55.604 56.329 -0.732 0.000 1.543 92 c CB -0.842 40.993 42.510 -1.125 0.000 2.211 92 c HN 0.936 nan 8.230 nan 0.000 0.493 93 A N 5.254 127.681 122.820 -0.656 0.000 2.532 93 A HA 0.862 5.182 4.320 -0.000 0.000 0.290 93 A C -0.948 176.401 177.584 -0.391 0.000 1.143 93 A CA -0.818 50.818 52.037 -0.669 0.000 0.728 93 A CB 1.156 19.285 19.000 -1.451 0.000 1.317 93 A HN 0.996 nan 8.150 nan 0.000 0.414 94 R N 1.286 121.647 120.500 -0.232 0.000 2.221 94 R HA 0.220 4.560 4.340 -0.000 0.000 0.327 94 R C -0.685 175.656 176.300 0.068 0.000 1.033 94 R CA -0.518 55.509 56.100 -0.122 0.000 0.887 94 R CB 0.403 30.521 30.300 -0.303 0.000 1.057 94 R HN 0.745 nan 8.270 nan 0.000 0.455 95 N N 4.322 123.105 118.700 0.137 0.000 2.475 95 N HA -0.040 4.700 4.740 -0.000 0.000 0.267 95 N C 0.318 175.761 175.510 -0.112 0.000 1.169 95 N CA -0.020 53.066 53.050 0.059 0.000 0.947 95 N CB 0.859 39.405 38.487 0.100 0.000 1.061 95 N HN 0.498 nan 8.380 nan 0.000 0.466 96 L N 3.595 124.586 121.223 -0.387 0.000 2.080 96 L HA 0.372 4.712 4.340 -0.000 0.000 0.209 96 L C 1.244 177.988 176.870 -0.209 0.000 1.178 96 L CA 1.006 55.661 54.840 -0.308 0.000 1.430 96 L CB -1.403 40.367 42.059 -0.482 0.000 1.236 96 L HN 0.625 nan 8.230 nan 0.000 0.736 97 G N -0.312 108.290 108.800 -0.330 0.000 2.491 97 G HA2 0.250 4.210 3.960 -0.000 0.000 0.238 97 G HA3 0.250 4.210 3.960 -0.000 0.000 0.238 97 G C -2.428 172.315 174.900 -0.262 0.000 1.277 97 G CA -0.642 44.338 45.100 -0.200 0.000 0.851 97 G HN 0.362 nan 8.290 nan 0.000 0.573 98 P HA 0.143 nan 4.420 nan 0.000 0.259 98 P C -0.154 177.049 177.300 -0.162 0.000 1.635 98 P CA -0.182 62.830 63.100 -0.146 0.000 1.199 98 P CB -0.889 30.755 31.700 -0.095 0.000 1.850 99 Y N 0.369 120.139 120.300 -0.883 0.000 3.394 99 Y HA -0.262 4.288 4.550 -0.000 0.000 0.388 99 Y C -1.125 174.203 175.900 -0.954 0.000 1.019 99 Y CA -0.400 57.156 58.100 -0.907 0.000 1.368 99 Y CB -1.879 36.380 38.460 -0.336 0.000 0.923 99 Y HN 0.136 nan 8.280 nan 0.000 0.568 100 F N 1.551 121.630 119.950 0.214 0.000 2.539 100 F HA 0.340 4.867 4.527 -0.000 0.000 0.318 100 F C 0.557 176.464 175.800 0.179 0.000 1.135 100 F CA -0.565 57.444 58.000 0.015 0.000 0.915 100 F CB 1.546 40.384 39.000 -0.269 0.000 1.176 100 F HN 0.654 nan 8.300 nan 0.000 0.440 101 D N 1.428 121.930 120.400 0.171 0.000 2.278 101 D HA -0.051 4.589 4.640 -0.000 0.000 0.228 101 D C -0.014 176.339 176.300 0.088 0.000 1.020 101 D CA 0.913 54.965 54.000 0.086 0.000 0.922 101 D CB -0.735 40.013 40.800 -0.086 0.000 1.051 101 D HN 0.381 nan 8.370 nan 0.000 0.452 102 Y N -0.383 119.943 120.300 0.043 0.000 2.359 102 Y HA 0.312 4.862 4.550 -0.000 0.000 0.334 102 Y C -0.318 175.620 175.900 0.064 0.000 1.058 102 Y CA -0.587 57.553 58.100 0.066 0.000 1.244 102 Y CB 0.625 39.047 38.460 -0.063 0.000 1.187 102 Y HN 0.011 nan 8.280 nan 0.000 0.510 103 W N 1.962 123.320 121.300 0.097 0.000 2.632 103 W HA 0.587 5.247 4.660 -0.000 0.000 0.328 103 W C 0.398 176.972 176.519 0.092 0.000 1.044 103 W CA -1.152 56.217 57.345 0.040 0.000 1.225 103 W CB 1.349 30.765 29.460 -0.072 0.000 1.396 103 W HN 0.663 nan 8.180 nan 0.000 0.499 104 G N 1.039 110.007 108.800 0.281 0.000 2.684 104 G HA2 0.081 4.041 3.960 -0.000 0.000 0.255 104 G HA3 0.081 4.041 3.960 -0.000 0.000 0.255 104 G C 0.545 175.661 174.900 0.359 0.000 1.219 104 G CA -0.210 45.037 45.100 0.245 0.000 0.901 104 G HN 0.510 nan 8.290 nan 0.000 0.548 105 Q N -0.461 119.492 119.800 0.255 0.000 2.297 105 Q HA 0.256 4.596 4.340 -0.000 0.000 0.204 105 Q C 1.149 177.309 176.000 0.268 0.000 0.962 105 Q CA 1.297 57.250 55.803 0.250 0.000 0.879 105 Q CB -0.488 28.336 28.738 0.144 0.000 0.947 105 Q HN 1.737 nan 8.270 nan 0.000 0.462 106 G N -0.772 108.150 108.800 0.204 0.000 2.721 106 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 106 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 106 G C -0.704 174.189 174.900 -0.012 0.000 1.236 106 G CA -0.176 44.889 45.100 -0.058 0.000 0.786 106 G HN 0.329 nan 8.290 nan 0.000 0.616 107 T N 0.833 115.401 114.554 0.024 0.000 2.863 107 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 107 T C 0.090 174.811 174.700 0.035 0.000 1.009 107 T CA -0.168 61.956 62.100 0.040 0.000 0.989 107 T CB 1.211 70.124 68.868 0.075 0.000 1.004 107 T HN 1.544 nan 8.240 nan 0.000 0.455 108 L N 5.321 126.555 121.223 0.018 0.000 2.307 108 L HA 0.851 5.191 4.340 -0.000 0.000 0.282 108 L C -1.262 175.643 176.870 0.058 0.000 1.051 108 L CA -0.515 54.344 54.840 0.031 0.000 0.804 108 L CB 1.167 43.224 42.059 -0.002 0.000 1.197 108 L HN 0.423 nan 8.230 nan 0.000 0.431 109 V N 3.876 123.865 119.914 0.126 0.000 2.448 109 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 109 V C -0.201 175.961 176.094 0.114 0.000 1.025 109 V CA -0.317 62.047 62.300 0.105 0.000 0.859 109 V CB 1.944 33.840 31.823 0.122 0.000 0.988 109 V HN 0.897 nan 8.190 nan 0.000 0.431 110 T N 4.495 119.101 114.554 0.087 0.000 2.809 110 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 110 T C -0.503 174.279 174.700 0.137 0.000 0.992 110 T CA -0.383 61.789 62.100 0.119 0.000 0.957 110 T CB 1.583 70.514 68.868 0.105 0.000 0.942 110 T HN 0.302 nan 8.240 nan 0.000 0.439 111 V N 3.073 123.074 119.914 0.146 0.000 2.384 111 V HA 0.779 4.899 4.120 -0.000 0.000 0.287 111 V C -0.015 176.162 176.094 0.139 0.000 1.020 111 V CA -0.367 62.009 62.300 0.126 0.000 0.850 111 V CB 1.503 33.388 31.823 0.103 0.000 0.987 111 V HN 0.917 nan 8.190 nan 0.000 0.436 112 S N 2.498 118.276 115.700 0.129 0.000 2.548 112 S HA 0.322 4.792 4.470 -0.000 0.000 0.278 112 S C 0.736 175.315 174.600 -0.035 0.000 1.150 112 S CA -0.348 57.889 58.200 0.061 0.000 0.907 112 S CB 2.254 65.548 63.200 0.158 0.000 1.108 112 S HN 0.636 nan 8.310 nan 0.000 0.459 113 S N 2.055 117.698 115.700 -0.095 0.000 2.428 113 S HA 0.159 4.629 4.470 -0.000 0.000 0.230 113 S C 1.056 175.539 174.600 -0.195 0.000 1.014 113 S CA 0.835 58.970 58.200 -0.108 0.000 0.957 113 S CB -0.286 62.860 63.200 -0.090 0.000 0.784 113 S HN 0.946 nan 8.310 nan 0.000 0.499 114 A N 1.359 123.947 122.820 -0.386 0.000 2.531 114 A HA 0.388 4.708 4.320 -0.000 0.000 0.236 114 A C 0.408 177.683 177.584 -0.514 0.000 1.062 114 A CA 0.099 51.791 52.037 -0.574 0.000 0.760 114 A CB 0.204 18.610 19.000 -0.989 0.000 0.995 114 A HN 0.246 nan 8.150 nan 0.000 0.501 115 S N 0.407 115.949 115.700 -0.262 0.000 2.525 115 S HA 0.503 4.973 4.470 -0.000 0.000 0.290 115 S C 0.448 175.098 174.600 0.084 0.000 1.152 115 S CA -0.157 58.012 58.200 -0.052 0.000 1.072 115 S CB 0.735 63.924 63.200 -0.019 0.000 1.027 115 S HN 0.986 nan 8.310 nan 0.000 0.500 116 T N 2.249 116.951 114.554 0.246 0.000 2.866 116 T HA 0.160 4.510 4.350 -0.000 0.000 0.293 116 T C -0.298 174.527 174.700 0.208 0.000 1.005 116 T CA -0.037 62.271 62.100 0.346 0.000 1.162 116 T CB -0.023 69.011 68.868 0.276 0.000 0.968 116 T HN 0.436 nan 8.240 nan 0.000 0.530 117 K N 2.185 122.719 120.400 0.223 0.000 2.565 117 K HA 0.441 4.761 4.320 -0.000 0.000 0.249 117 K C 0.418 176.978 176.600 -0.066 0.000 0.958 117 K CA -0.669 55.670 56.287 0.088 0.000 0.806 117 K CB 1.884 34.451 32.500 0.111 0.000 1.194 117 K HN 0.921 nan 8.250 nan 0.000 0.434 118 G N 4.100 112.770 108.800 -0.216 0.000 2.484 118 G HA2 0.171 4.131 3.960 -0.000 0.000 0.235 118 G HA3 0.171 4.131 3.960 -0.000 0.000 0.235 118 G C -2.450 172.340 174.900 -0.183 0.000 1.282 118 G CA -0.599 44.258 45.100 -0.405 0.000 0.857 118 G HN 0.301 nan 8.290 nan 0.000 0.571 119 P HA 0.294 nan 4.420 nan 0.000 0.277 119 P C -0.369 176.867 177.300 -0.106 0.000 1.240 119 P CA -0.486 62.597 63.100 -0.029 0.000 0.798 119 P CB 1.432 33.082 31.700 -0.083 0.000 0.979 120 S N 0.689 116.326 115.700 -0.105 0.000 2.457 120 S HA 0.381 4.851 4.470 -0.000 0.000 0.289 120 S C -0.278 173.924 174.600 -0.663 0.000 1.163 120 S CA -0.496 57.493 58.200 -0.353 0.000 1.078 120 S CB 0.267 63.340 63.200 -0.212 0.000 0.987 120 S HN 0.135 nan 8.310 nan 0.000 0.482 121 V N 5.506 124.963 119.914 -0.761 0.000 2.334 121 V HA 0.502 4.622 4.120 -0.000 0.000 0.281 121 V C -1.026 174.668 176.094 -0.668 0.000 1.016 121 V CA -0.561 61.392 62.300 -0.578 0.000 0.832 121 V CB 0.267 31.914 31.823 -0.293 0.000 0.999 121 V HN 0.721 nan 8.190 nan 0.000 0.439 122 F N 5.995 125.962 119.950 0.029 0.000 2.480 122 F HA 0.651 5.178 4.527 -0.000 0.000 0.329 122 F C -2.167 173.665 175.800 0.052 0.000 1.091 122 F CA -3.183 54.839 58.000 0.036 0.000 0.972 122 F CB 1.503 40.527 39.000 0.039 0.000 1.150 122 F HN 0.263 nan 8.300 nan 0.000 0.467 123 P HA 0.181 nan 4.420 nan 0.000 0.276 123 P C -0.875 176.531 177.300 0.176 0.000 1.235 123 P CA -0.020 63.188 63.100 0.180 0.000 0.772 123 P CB 0.974 32.764 31.700 0.149 0.000 0.871 124 L N 2.972 124.302 121.223 0.179 0.000 2.255 124 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 124 L C 0.744 177.682 176.870 0.112 0.000 1.046 124 L CA -0.591 54.332 54.840 0.139 0.000 0.816 124 L CB 0.902 43.050 42.059 0.149 0.000 1.197 124 L HN 0.389 nan 8.230 nan 0.000 0.427 125 A N 6.468 129.337 122.820 0.081 0.000 2.312 125 A HA 0.864 5.184 4.320 -0.000 0.000 0.328 125 A C -2.177 175.427 177.584 0.033 0.000 1.158 125 A CA -1.293 50.781 52.037 0.062 0.000 0.821 125 A CB 0.674 19.713 19.000 0.065 0.000 1.170 125 A HN 0.482 nan 8.150 nan 0.000 0.490 126 P HA 0.438 nan 4.420 nan 0.000 0.286 126 P C -0.281 177.026 177.300 0.012 0.000 1.293 126 P CA -0.093 63.008 63.100 0.001 0.000 0.770 126 P CB 0.772 32.463 31.700 -0.015 0.000 1.206 127 S N -3.033 112.672 115.700 0.008 0.000 2.656 127 S HA 0.278 4.748 4.470 -0.000 0.000 0.273 127 S C 0.745 175.350 174.600 0.009 0.000 1.168 127 S CA -0.263 57.944 58.200 0.011 0.000 0.817 127 S CB 0.945 64.151 63.200 0.011 0.000 1.146 127 S HN 0.440 nan 8.310 nan 0.000 0.475 128 S N -0.182 115.524 115.700 0.011 0.000 2.489 128 S HA 0.073 4.543 4.470 -0.000 0.000 0.228 128 S C 0.537 175.141 174.600 0.007 0.000 0.995 128 S CA 0.626 58.831 58.200 0.009 0.000 0.934 128 S CB -0.500 62.706 63.200 0.010 0.000 0.771 128 S HN 0.633 nan 8.310 nan 0.000 0.522 129 K N 0.754 121.158 120.400 0.006 0.000 2.814 129 K HA 0.339 4.659 4.320 -0.000 0.000 0.213 129 K C 0.666 177.268 176.600 0.003 0.000 1.113 129 K CA -0.047 56.243 56.287 0.005 0.000 1.145 129 K CB 0.591 33.093 32.500 0.005 0.000 0.948 129 K HN 0.113 nan 8.250 nan 0.000 0.464 130 S N -0.027 115.675 115.700 0.002 0.000 2.733 130 S HA -0.019 4.451 4.470 -0.000 0.000 0.247 130 S C 0.391 174.990 174.600 -0.002 0.000 1.043 130 S CA -0.377 57.823 58.200 -0.000 0.000 1.066 130 S CB 0.441 63.640 63.200 -0.002 0.000 1.045 130 S HN 0.318 nan 8.310 nan 0.000 0.586 131 T N 2.084 116.637 114.554 -0.000 0.000 2.800 131 T HA 0.160 4.510 4.350 -0.000 0.000 0.266 131 T C -0.141 174.559 174.700 -0.001 0.000 0.939 131 T CA 0.269 62.369 62.100 -0.001 0.000 1.199 131 T CB -0.331 68.538 68.868 0.002 0.000 0.899 131 T HN 0.100 nan 8.240 nan 0.000 0.555 132 S N 4.291 119.990 115.700 -0.002 0.000 3.681 132 S HA 0.468 4.938 4.470 -0.000 0.000 0.203 132 S C 1.582 176.182 174.600 -0.001 0.000 1.408 132 S CA 0.034 58.233 58.200 -0.001 0.000 0.942 132 S CB -0.444 62.755 63.200 -0.002 0.000 1.437 132 S HN 1.157 nan 8.310 nan 0.000 0.482 133 G N 1.352 110.152 108.800 -0.000 0.000 2.353 133 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.258 133 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.258 133 G C 0.687 175.587 174.900 0.000 0.000 1.013 133 G CA 0.100 45.200 45.100 0.000 0.000 0.622 133 G HN 1.480 nan 8.290 nan 0.000 0.535 134 G N -1.611 107.188 108.800 -0.001 0.000 4.112 134 G HA2 0.518 4.478 3.960 -0.000 0.000 0.223 134 G HA3 0.518 4.478 3.960 -0.000 0.000 0.223 134 G C -0.193 174.703 174.900 -0.006 0.000 0.883 134 G CA 0.802 45.901 45.100 -0.001 0.000 1.195 134 G HN 1.814 nan 8.290 nan 0.000 0.730 135 T N -1.293 113.255 114.554 -0.010 0.000 2.928 135 T HA 0.852 5.202 4.350 -0.000 0.000 0.296 135 T C -0.336 174.350 174.700 -0.023 0.000 1.000 135 T CA -0.062 62.026 62.100 -0.019 0.000 0.989 135 T CB 2.446 71.304 68.868 -0.016 0.000 1.005 135 T HN 1.471 nan 8.240 nan 0.000 0.442 136 A N 1.949 124.745 122.820 -0.040 0.000 2.435 136 A HA 1.002 5.322 4.320 -0.000 0.000 0.304 136 A C -0.308 177.228 177.584 -0.081 0.000 1.064 136 A CA -0.936 51.073 52.037 -0.047 0.000 0.727 136 A CB 1.484 20.460 19.000 -0.041 0.000 1.284 136 A HN 1.404 nan 8.150 nan 0.000 0.415 137 A N 0.562 123.342 122.820 -0.067 0.000 2.299 137 A HA 0.953 5.273 4.320 -0.000 0.000 0.332 137 A C -0.546 176.979 177.584 -0.098 0.000 1.131 137 A CA -0.218 51.768 52.037 -0.086 0.000 0.844 137 A CB 0.722 19.704 19.000 -0.029 0.000 1.251 137 A HN 2.234 nan 8.150 nan 0.000 0.486 138 L N -2.613 118.532 121.223 -0.130 0.000 2.892 138 L HA 1.024 5.364 4.340 -0.000 0.000 0.269 138 L C -0.140 176.708 176.870 -0.037 0.000 1.058 138 L CA 0.206 54.996 54.840 -0.084 0.000 0.923 138 L CB 1.155 43.125 42.059 -0.148 0.000 1.518 138 L HN 1.588 nan 8.230 nan 0.000 0.402 139 G N -1.514 107.374 108.800 0.148 0.000 2.494 139 G HA2 0.558 4.518 3.960 -0.000 0.000 0.308 139 G HA3 0.558 4.518 3.960 -0.000 0.000 0.308 139 G C -2.015 173.176 174.900 0.485 0.000 1.263 139 G CA -0.098 45.236 45.100 0.389 0.000 0.840 139 G HN 0.848 nan 8.290 nan 0.000 0.479 140 c N 0.100 118.948 118.600 0.413 0.000 2.505 140 c HA 0.601 5.171 4.570 -0.000 0.000 0.342 140 c C -0.362 173.842 174.090 0.191 0.000 1.121 140 c CA -0.634 55.820 56.329 0.208 0.000 1.306 140 c CB 0.172 42.687 42.510 0.009 0.000 1.897 140 c HN 0.852 nan 8.230 nan 0.000 0.446 141 L N 5.460 126.801 121.223 0.195 0.000 2.281 141 L HA 0.627 4.967 4.340 -0.000 0.000 0.285 141 L C -0.307 176.669 176.870 0.177 0.000 1.074 141 L CA 0.430 55.395 54.840 0.209 0.000 0.817 141 L CB 0.790 42.994 42.059 0.241 0.000 1.168 141 L HN 0.500 nan 8.230 nan 0.000 0.434 142 V N 5.308 125.312 119.914 0.150 0.000 2.218 142 V HA 0.340 4.460 4.120 -0.000 0.000 0.261 142 V C 0.442 176.675 176.094 0.232 0.000 1.142 142 V CA -0.592 61.765 62.300 0.095 0.000 0.965 142 V CB -0.257 31.573 31.823 0.011 0.000 1.190 142 V HN 0.788 nan 8.190 nan 0.000 0.478 143 K N 2.711 123.259 120.400 0.248 0.000 2.174 143 K HA 0.317 4.637 4.320 -0.000 0.000 0.275 143 K C -0.376 176.402 176.600 0.298 0.000 1.015 143 K CA -0.371 56.105 56.287 0.315 0.000 0.933 143 K CB 0.544 33.285 32.500 0.401 0.000 1.025 143 K HN 0.687 nan 8.250 nan 0.000 0.463 144 D N 2.421 122.984 120.400 0.271 0.000 3.908 144 D HA -0.235 4.405 4.640 -0.000 0.000 0.237 144 D C -1.261 175.218 176.300 0.298 0.000 1.091 144 D CA 1.230 55.357 54.000 0.212 0.000 1.147 144 D CB -1.082 39.814 40.800 0.160 0.000 0.857 144 D HN 0.532 nan 8.370 nan 0.000 0.410 145 Y N -0.525 119.902 120.300 0.212 0.000 2.597 145 Y HA 0.800 5.350 4.550 -0.000 0.000 0.340 145 Y C -1.762 174.410 175.900 0.455 0.000 1.097 145 Y CA -1.683 56.567 58.100 0.250 0.000 1.037 145 Y CB 1.598 40.192 38.460 0.222 0.000 1.305 145 Y HN 0.080 nan 8.280 nan 0.000 0.463 146 F N 3.578 123.754 119.950 0.377 0.000 2.635 146 F HA 0.737 5.264 4.527 -0.000 0.000 0.314 146 F C -2.947 173.067 175.800 0.357 0.000 1.119 146 F CA -1.854 56.326 58.000 0.300 0.000 1.000 146 F CB 2.475 41.583 39.000 0.180 0.000 1.278 146 F HN 0.458 nan 8.300 nan 0.000 0.446 147 P HA 0.265 nan 4.420 nan 0.000 0.344 147 P C -0.952 176.119 177.300 -0.381 0.000 1.282 147 P CA -0.244 62.326 63.100 -0.883 0.000 0.769 147 P CB 0.832 31.783 31.700 -1.248 0.000 1.561 148 E N 0.140 119.973 120.200 -0.611 0.000 2.404 148 E HA 0.175 4.525 4.350 -0.000 0.000 0.261 148 E C -1.742 174.697 176.600 -0.269 0.000 1.074 148 E CA -0.595 55.562 56.400 -0.404 0.000 0.917 148 E CB -0.462 28.926 29.700 -0.521 0.000 0.965 148 E HN 0.400 nan 8.360 nan 0.000 0.433 149 P HA 0.329 nan 4.420 nan 0.000 0.309 149 P C -0.674 176.490 177.300 -0.227 0.000 1.302 149 P CA -0.578 62.436 63.100 -0.144 0.000 0.835 149 P CB 0.890 32.514 31.700 -0.126 0.000 1.324 150 V N -4.035 115.742 119.914 -0.229 0.000 3.204 150 V HA 0.934 5.054 4.120 -0.000 0.000 0.316 150 V C -0.769 175.226 176.094 -0.165 0.000 1.160 150 V CA -0.715 61.405 62.300 -0.299 0.000 1.044 150 V CB 1.173 32.715 31.823 -0.468 0.000 1.136 150 V HN 0.683 nan 8.190 nan 0.000 0.455 151 T N -0.325 114.143 114.554 -0.143 0.000 3.050 151 T HA 0.609 4.959 4.350 -0.000 0.000 0.310 151 T C -0.808 173.835 174.700 -0.095 0.000 0.978 151 T CA -0.414 61.631 62.100 -0.091 0.000 1.013 151 T CB 0.880 69.702 68.868 -0.078 0.000 1.000 151 T HN 0.754 nan 8.240 nan 0.000 0.447 152 V N 3.496 123.370 119.914 -0.067 0.000 2.350 152 V HA 0.681 4.801 4.120 -0.000 0.000 0.276 152 V C 0.537 176.597 176.094 -0.057 0.000 1.028 152 V CA -0.473 61.766 62.300 -0.102 0.000 0.860 152 V CB 0.946 32.736 31.823 -0.054 0.000 0.990 152 V HN 1.072 nan 8.190 nan 0.000 0.453 153 S N 4.714 120.340 115.700 -0.123 0.000 2.607 153 S HA 0.768 5.238 4.470 -0.000 0.000 0.303 153 S C -1.441 173.077 174.600 -0.137 0.000 1.086 153 S CA -0.658 57.528 58.200 -0.024 0.000 0.995 153 S CB 1.602 64.797 63.200 -0.008 0.000 1.084 153 S HN 0.504 nan 8.310 nan 0.000 0.507 154 W N 0.959 122.269 121.300 0.017 0.000 2.632 154 W HA 0.513 5.173 4.660 -0.000 0.000 0.328 154 W C -0.212 176.330 176.519 0.037 0.000 1.044 154 W CA -0.242 57.128 57.345 0.041 0.000 1.225 154 W CB 0.736 30.235 29.460 0.065 0.000 1.396 154 W HN 0.894 nan 8.180 nan 0.000 0.499 155 N N 1.921 120.770 118.700 0.248 0.000 2.696 155 N HA -0.253 4.487 4.740 -0.000 0.000 0.256 155 N C 0.530 176.086 175.510 0.076 0.000 1.031 155 N CA 1.463 54.598 53.050 0.141 0.000 0.730 155 N CB -1.401 37.174 38.487 0.147 0.000 0.894 155 N HN 0.536 nan 8.380 nan 0.000 0.544 156 S N -2.577 113.146 115.700 0.037 0.000 2.884 156 S HA -0.249 4.221 4.470 -0.000 0.000 0.274 156 S C 1.257 175.872 174.600 0.025 0.000 1.308 156 S CA 2.424 60.633 58.200 0.014 0.000 1.340 156 S CB -1.156 62.048 63.200 0.008 0.000 1.657 156 S HN 1.751 nan 8.310 nan 0.000 0.699 157 G N -1.195 107.639 108.800 0.057 0.000 2.200 157 G HA2 0.202 4.162 3.960 -0.000 0.000 0.145 157 G HA3 0.202 4.162 3.960 -0.000 0.000 0.145 157 G C 0.478 175.414 174.900 0.061 0.000 1.021 157 G CA 0.880 46.015 45.100 0.059 0.000 0.720 157 G HN 1.244 nan 8.290 nan 0.000 0.494 158 A N -0.521 122.341 122.820 0.069 0.000 1.887 158 A HA 0.665 4.985 4.320 -0.000 0.000 0.212 158 A C 1.188 178.809 177.584 0.061 0.000 1.198 158 A CA 1.382 53.450 52.037 0.053 0.000 0.628 158 A CB -0.023 19.001 19.000 0.040 0.000 0.847 158 A HN 1.254 nan 8.150 nan 0.000 0.449 159 L N 1.131 122.414 121.223 0.100 0.000 2.331 159 L HA 0.429 4.769 4.340 -0.000 0.000 0.278 159 L C 0.827 177.737 176.870 0.066 0.000 1.106 159 L CA 1.376 56.266 54.840 0.084 0.000 0.824 159 L CB 1.281 43.414 42.059 0.123 0.000 1.142 159 L HN 0.348 nan 8.230 nan 0.000 0.443 160 T N -1.579 112.979 114.554 0.007 0.000 3.029 160 T HA 0.208 4.558 4.350 -0.000 0.000 0.256 160 T C 0.551 175.203 174.700 -0.080 0.000 0.914 160 T CA 0.014 62.103 62.100 -0.018 0.000 0.880 160 T CB -0.127 68.737 68.868 -0.006 0.000 1.246 160 T HN 0.445 nan 8.240 nan 0.000 0.523 161 S N 1.428 117.081 115.700 -0.080 0.000 2.499 161 S HA 0.537 5.007 4.470 -0.000 0.000 0.275 161 S C 1.453 175.964 174.600 -0.150 0.000 1.257 161 S CA 0.285 58.423 58.200 -0.103 0.000 1.050 161 S CB 0.641 63.802 63.200 -0.065 0.000 0.937 161 S HN 1.034 nan 8.310 nan 0.000 0.490 162 G N 1.968 110.651 108.800 -0.196 0.000 2.195 162 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 162 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 162 G C 0.209 174.920 174.900 -0.316 0.000 0.984 162 G CA -0.001 44.967 45.100 -0.221 0.000 0.633 162 G HN 0.711 nan 8.290 nan 0.000 0.525 163 V N 1.759 121.467 119.914 -0.343 0.000 2.924 163 V HA 0.577 4.697 4.120 -0.000 0.000 0.305 163 V C 0.113 175.934 176.094 -0.455 0.000 1.073 163 V CA -0.174 61.932 62.300 -0.323 0.000 1.098 163 V CB 1.239 32.941 31.823 -0.202 0.000 1.000 163 V HN 0.392 nan 8.190 nan 0.000 0.484 164 H N 2.669 121.659 119.070 -0.134 0.000 3.198 164 H HA 0.243 4.799 4.556 -0.000 0.000 0.317 164 H C -0.629 174.546 175.328 -0.255 0.000 1.178 164 H CA -0.493 55.393 56.048 -0.269 0.000 1.609 164 H CB 1.332 30.840 29.762 -0.424 0.000 1.819 164 H HN 0.586 nan 8.280 nan 0.000 0.533 165 T N 4.744 119.284 114.554 -0.023 0.000 2.794 165 T HA 0.214 4.564 4.350 -0.000 0.000 0.304 165 T C 0.751 175.467 174.700 0.025 0.000 0.973 165 T CA -0.333 61.813 62.100 0.076 0.000 0.972 165 T CB -0.364 68.569 68.868 0.109 0.000 0.952 165 T HN 0.147 nan 8.240 nan 0.000 0.509 166 F N 3.827 123.859 119.950 0.137 0.000 2.545 166 F HA 0.253 4.780 4.527 -0.000 0.000 0.348 166 F C -1.432 174.431 175.800 0.105 0.000 1.163 166 F CA -1.875 56.190 58.000 0.108 0.000 1.331 166 F CB -0.155 38.904 39.000 0.098 0.000 1.138 166 F HN 0.340 nan 8.300 nan 0.000 0.602 167 P HA 0.163 nan 4.420 nan 0.000 0.269 167 P C -0.943 176.501 177.300 0.241 0.000 1.209 167 P CA -0.300 62.928 63.100 0.212 0.000 0.776 167 P CB 0.478 32.283 31.700 0.176 0.000 0.876 168 A N 2.558 125.516 122.820 0.230 0.000 2.366 168 A HA 0.454 4.774 4.320 -0.000 0.000 0.249 168 A C -0.188 177.547 177.584 0.252 0.000 1.084 168 A CA -0.217 51.987 52.037 0.279 0.000 0.794 168 A CB 0.028 19.228 19.000 0.334 0.000 1.034 168 A HN 0.402 nan 8.150 nan 0.000 0.491 169 V N 0.738 120.782 119.914 0.216 0.000 2.487 169 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 169 V C -0.150 175.966 176.094 0.036 0.000 1.028 169 V CA -0.718 61.659 62.300 0.128 0.000 0.860 169 V CB 0.954 32.816 31.823 0.065 0.000 0.991 169 V HN 0.894 nan 8.190 nan 0.000 0.427 170 L N 4.275 125.434 121.223 -0.107 0.000 2.433 170 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 170 L C 0.498 177.240 176.870 -0.215 0.000 1.128 170 L CA 0.650 55.224 54.840 -0.444 0.000 0.875 170 L CB 0.527 42.248 42.059 -0.564 0.000 1.171 170 L HN 0.809 nan 8.230 nan 0.000 0.463 171 Q N 2.611 122.298 119.800 -0.189 0.000 2.272 171 Q HA 0.210 4.550 4.340 -0.000 0.000 0.192 171 Q C 1.221 177.162 176.000 -0.097 0.000 1.059 171 Q CA -0.120 55.624 55.803 -0.099 0.000 1.084 171 Q CB 0.818 29.520 28.738 -0.059 0.000 1.139 171 Q HN 0.807 nan 8.270 nan 0.000 0.593 172 S N -0.005 115.656 115.700 -0.064 0.000 2.402 172 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 172 S C 1.672 176.232 174.600 -0.067 0.000 1.021 172 S CA 1.310 59.475 58.200 -0.057 0.000 0.974 172 S CB -0.164 63.013 63.200 -0.039 0.000 0.800 172 S HN 0.622 nan 8.310 nan 0.000 0.484 173 S N 0.353 116.013 115.700 -0.067 0.000 2.547 173 S HA 0.212 4.681 4.470 -0.000 0.000 0.235 173 S C 1.616 176.153 174.600 -0.106 0.000 0.980 173 S CA 0.663 58.822 58.200 -0.069 0.000 0.941 173 S CB -0.352 62.820 63.200 -0.047 0.000 0.763 173 S HN 0.737 nan 8.310 nan 0.000 0.532 174 G N 0.284 109.004 108.800 -0.133 0.000 2.175 174 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 174 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 174 G C -0.157 174.623 174.900 -0.199 0.000 0.982 174 G CA 0.131 45.123 45.100 -0.181 0.000 0.641 174 G HN 0.481 nan 8.290 nan 0.000 0.527 175 L N -0.454 120.674 121.223 -0.158 0.000 2.322 175 L HA 0.778 5.118 4.340 -0.000 0.000 0.269 175 L C 0.401 177.134 176.870 -0.227 0.000 1.012 175 L CA -1.621 53.170 54.840 -0.081 0.000 0.815 175 L CB 1.091 43.156 42.059 0.009 0.000 1.295 175 L HN 0.087 nan 8.230 nan 0.000 0.438 176 Y N -0.184 119.964 120.300 -0.253 0.000 2.392 176 Y HA 0.589 5.139 4.550 -0.000 0.000 0.323 176 Y C 0.492 176.215 175.900 -0.296 0.000 1.291 176 Y CA -0.253 57.605 58.100 -0.403 0.000 1.345 176 Y CB 1.793 39.777 38.460 -0.792 0.000 1.320 176 Y HN 0.476 nan 8.280 nan 0.000 0.518 177 S N 1.907 117.707 115.700 0.166 0.000 2.511 177 S HA 0.509 4.979 4.470 -0.000 0.000 0.283 177 S C -1.808 172.975 174.600 0.305 0.000 1.078 177 S CA -0.806 57.586 58.200 0.321 0.000 0.994 177 S CB -0.398 62.925 63.200 0.205 0.000 1.171 177 S HN 0.606 nan 8.310 nan 0.000 0.444 178 L N 2.560 124.006 121.223 0.372 0.000 2.271 178 L HA 1.067 5.407 4.340 -0.000 0.000 0.265 178 L C 0.055 177.068 176.870 0.237 0.000 1.013 178 L CA -0.678 54.330 54.840 0.279 0.000 0.820 178 L CB 1.325 43.566 42.059 0.304 0.000 1.352 178 L HN 0.610 nan 8.230 nan 0.000 0.443 179 S N -1.123 114.725 115.700 0.246 0.000 2.671 179 S HA 0.838 5.308 4.470 -0.000 0.000 0.299 179 S C -0.559 174.288 174.600 0.412 0.000 1.116 179 S CA -0.516 57.844 58.200 0.267 0.000 0.912 179 S CB 1.467 64.784 63.200 0.195 0.000 1.130 179 S HN 0.949 nan 8.310 nan 0.000 0.501 180 S N 0.929 116.869 115.700 0.400 0.000 2.779 180 S HA 0.589 5.059 4.470 -0.000 0.000 0.293 180 S C -0.461 174.420 174.600 0.468 0.000 1.150 180 S CA -0.575 57.896 58.200 0.451 0.000 1.057 180 S CB 0.073 63.535 63.200 0.436 0.000 1.021 180 S HN 1.312 nan 8.310 nan 0.000 0.485 181 V N 2.871 122.999 119.914 0.357 0.000 3.109 181 V HA 0.978 5.098 4.120 -0.000 0.000 0.317 181 V C -0.040 176.017 176.094 -0.061 0.000 1.074 181 V CA -0.633 61.774 62.300 0.179 0.000 1.033 181 V CB 1.500 33.464 31.823 0.234 0.000 1.111 181 V HN 0.676 nan 8.190 nan 0.000 0.458 182 V N 1.551 121.316 119.914 -0.248 0.000 2.969 182 V HA 0.699 4.819 4.120 -0.000 0.000 0.304 182 V C -0.169 175.752 176.094 -0.289 0.000 1.192 182 V CA 0.435 62.508 62.300 -0.377 0.000 0.962 182 V CB 2.590 33.961 31.823 -0.753 0.000 1.045 182 V HN 1.477 nan 8.190 nan 0.000 0.428 183 T N 3.790 118.219 114.554 -0.208 0.000 2.795 183 T HA 0.805 5.155 4.350 -0.000 0.000 0.282 183 T C -0.546 174.051 174.700 -0.173 0.000 0.980 183 T CA -0.242 61.765 62.100 -0.155 0.000 1.012 183 T CB 1.181 70.003 68.868 -0.075 0.000 0.936 183 T HN 1.510 nan 8.240 nan 0.000 0.457 184 V N 0.574 120.387 119.914 -0.169 0.000 2.925 184 V HA 0.771 4.891 4.120 -0.000 0.000 0.311 184 V C -2.824 173.235 176.094 -0.060 0.000 1.104 184 V CA -2.958 59.269 62.300 -0.121 0.000 0.954 184 V CB 1.697 33.408 31.823 -0.187 0.000 1.022 184 V HN 0.776 nan 8.190 nan 0.000 0.427 185 P HA 0.177 nan 4.420 nan 0.000 0.267 185 P C 0.487 177.796 177.300 0.015 0.000 1.200 185 P CA 0.144 63.245 63.100 0.001 0.000 0.772 185 P CB 0.986 32.694 31.700 0.012 0.000 0.855 186 S N 0.586 116.292 115.700 0.010 0.000 2.562 186 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 186 S C 1.911 176.527 174.600 0.027 0.000 0.975 186 S CA 0.456 58.667 58.200 0.018 0.000 0.918 186 S CB -0.356 62.850 63.200 0.009 0.000 0.772 186 S HN 0.542 nan 8.310 nan 0.000 0.531 187 S N 1.925 117.640 115.700 0.025 0.000 2.453 187 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 187 S C 1.184 175.804 174.600 0.033 0.000 1.005 187 S CA 0.865 59.079 58.200 0.024 0.000 0.949 187 S CB -0.045 63.165 63.200 0.018 0.000 0.774 187 S HN 0.592 nan 8.310 nan 0.000 0.510 188 S N 0.982 116.712 115.700 0.050 0.000 2.384 188 S HA 0.414 4.884 4.470 -0.000 0.000 0.227 188 S C 0.557 175.230 174.600 0.122 0.000 1.257 188 S CA -0.628 57.612 58.200 0.066 0.000 1.249 188 S CB 0.560 63.795 63.200 0.058 0.000 1.018 188 S HN 0.344 nan 8.310 nan 0.000 0.478 189 L N 1.239 122.524 121.223 0.105 0.000 2.262 189 L HA 0.375 4.715 4.340 -0.000 0.000 0.197 189 L C 1.835 178.777 176.870 0.120 0.000 1.073 189 L CA 1.489 56.414 54.840 0.141 0.000 0.800 189 L CB -0.849 41.260 42.059 0.084 0.000 0.987 189 L HN 0.679 nan 8.230 nan 0.000 0.470 190 G N -1.062 107.781 108.800 0.071 0.000 3.155 190 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.213 190 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.213 190 G C 1.046 175.967 174.900 0.035 0.000 1.196 190 G CA 0.902 46.033 45.100 0.052 0.000 0.846 190 G HN 0.549 nan 8.290 nan 0.000 0.516 191 T N -3.268 111.304 114.554 0.030 0.000 3.115 191 T HA 0.205 4.555 4.350 -0.000 0.000 0.256 191 T C 0.763 175.434 174.700 -0.049 0.000 0.970 191 T CA -0.228 61.870 62.100 -0.003 0.000 1.010 191 T CB 0.235 69.101 68.868 -0.003 0.000 1.151 191 T HN 0.129 nan 8.240 nan 0.000 0.479 192 Q N 2.987 122.735 119.800 -0.087 0.000 2.279 192 Q HA 0.450 4.790 4.340 -0.000 0.000 0.256 192 Q C -0.943 174.794 176.000 -0.439 0.000 0.937 192 Q CA 0.060 55.680 55.803 -0.305 0.000 0.933 192 Q CB 0.749 29.215 28.738 -0.453 0.000 1.189 192 Q HN 0.324 nan 8.270 nan 0.000 0.417 193 T N 4.869 119.214 114.554 -0.348 0.000 2.832 193 T HA 0.248 4.598 4.350 -0.000 0.000 0.296 193 T C -0.835 173.677 174.700 -0.312 0.000 0.968 193 T CA 0.073 62.048 62.100 -0.208 0.000 1.107 193 T CB 0.153 68.971 68.868 -0.083 0.000 0.916 193 T HN 0.419 nan 8.240 nan 0.000 0.517 194 Y N 2.493 122.871 120.300 0.130 0.000 2.863 194 Y HA 0.437 4.987 4.550 -0.000 0.000 0.348 194 Y C 0.224 176.303 175.900 0.298 0.000 1.028 194 Y CA -0.988 57.256 58.100 0.239 0.000 1.213 194 Y CB -0.059 38.546 38.460 0.242 0.000 1.120 194 Y HN 0.530 nan 8.280 nan 0.000 0.598 195 I N 2.929 123.670 120.570 0.284 0.000 2.474 195 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 195 I C 0.249 176.336 176.117 -0.050 0.000 1.048 195 I CA -0.643 60.720 61.300 0.106 0.000 1.383 195 I CB 0.566 38.580 38.000 0.025 0.000 1.412 195 I HN 0.545 nan 8.210 nan 0.000 0.531 196 c N 3.178 121.515 118.600 -0.439 0.000 2.295 196 c HA 0.501 5.071 4.570 -0.000 0.000 0.331 196 c C -0.093 173.700 174.090 -0.495 0.000 1.280 196 c CA -1.079 54.678 56.329 -0.953 0.000 1.746 196 c CB -0.657 40.839 42.510 -1.690 0.000 2.328 196 c HN 0.783 nan 8.230 nan 0.000 0.521 197 N N 2.652 121.116 118.700 -0.394 0.000 2.555 197 N HA 0.397 5.137 4.740 -0.000 0.000 0.244 197 N C -0.512 174.853 175.510 -0.242 0.000 1.114 197 N CA -0.295 52.612 53.050 -0.238 0.000 0.963 197 N CB 0.925 39.324 38.487 -0.146 0.000 1.276 197 N HN 0.653 nan 8.380 nan 0.000 0.510 198 V N 2.329 122.105 119.914 -0.230 0.000 2.461 198 V HA 0.174 4.294 4.120 -0.000 0.000 0.275 198 V C 0.328 176.339 176.094 -0.137 0.000 1.047 198 V CA -0.459 61.725 62.300 -0.193 0.000 0.955 198 V CB 0.586 32.290 31.823 -0.198 0.000 0.988 198 V HN 0.698 nan 8.190 nan 0.000 0.471 199 N N 2.464 121.092 118.700 -0.120 0.000 2.335 199 N HA 0.420 5.160 4.740 -0.000 0.000 0.304 199 N C -1.341 174.137 175.510 -0.054 0.000 1.135 199 N CA -0.530 52.473 53.050 -0.078 0.000 0.817 199 N CB 1.721 40.161 38.487 -0.078 0.000 1.294 199 N HN 0.763 nan 8.380 nan 0.000 0.497 200 H N 2.484 121.479 119.070 -0.124 0.000 3.198 200 H HA 0.152 4.708 4.556 -0.000 0.000 0.317 200 H C -0.026 175.261 175.328 -0.068 0.000 1.178 200 H CA -0.290 55.688 56.048 -0.117 0.000 1.609 200 H CB 0.774 30.464 29.762 -0.120 0.000 1.819 200 H HN 0.588 nan 8.280 nan 0.000 0.533 201 K N 2.658 122.963 120.400 -0.160 0.000 2.057 201 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 201 K C -1.038 175.554 176.600 -0.012 0.000 1.050 201 K CA 0.826 57.070 56.287 -0.073 0.000 0.935 201 K CB -0.665 31.774 32.500 -0.102 0.000 0.715 201 K HN 0.429 nan 8.250 nan 0.000 0.439 202 P HA -0.044 nan 4.420 nan 0.000 0.226 202 P C 0.985 178.410 177.300 0.207 0.000 1.153 202 P CA 1.088 64.221 63.100 0.055 0.000 0.777 202 P CB 0.219 31.921 31.700 0.003 0.000 0.794 203 S N -1.759 114.175 115.700 0.390 0.000 2.629 203 S HA 0.152 4.622 4.470 -0.000 0.000 0.236 203 S C 0.625 175.291 174.600 0.109 0.000 1.010 203 S CA -0.228 58.089 58.200 0.195 0.000 0.981 203 S CB -1.228 61.962 63.200 -0.016 0.000 0.919 203 S HN 0.002 nan 8.310 nan 0.000 0.514 204 N N 1.490 120.265 118.700 0.126 0.000 2.725 204 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 204 N C -0.423 175.106 175.510 0.031 0.000 1.103 204 N CA 1.101 54.185 53.050 0.057 0.000 0.707 204 N CB -1.385 37.120 38.487 0.031 0.000 1.043 204 N HN 0.554 nan 8.380 nan 0.000 0.553 205 T N -1.334 113.246 114.554 0.043 0.000 2.749 205 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 205 T C -0.135 174.556 174.700 -0.015 0.000 0.970 205 T CA -0.659 61.435 62.100 -0.010 0.000 0.980 205 T CB 1.162 69.990 68.868 -0.068 0.000 0.924 205 T HN 0.186 nan 8.240 nan 0.000 0.456 206 K N 3.879 124.258 120.400 -0.034 0.000 2.459 206 K HA 0.490 4.810 4.320 -0.000 0.000 0.218 206 K C -0.711 175.850 176.600 -0.066 0.000 1.067 206 K CA -0.669 55.589 56.287 -0.048 0.000 1.045 206 K CB 1.066 33.543 32.500 -0.040 0.000 1.623 206 K HN 0.447 nan 8.250 nan 0.000 0.509 207 V N 2.238 122.100 119.914 -0.086 0.000 2.432 207 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 207 V C -0.210 175.815 176.094 -0.116 0.000 1.046 207 V CA -0.444 61.794 62.300 -0.103 0.000 0.945 207 V CB 0.778 32.523 31.823 -0.129 0.000 0.992 207 V HN 0.569 nan 8.190 nan 0.000 0.471 208 D N 4.466 124.808 120.400 -0.097 0.000 2.472 208 D HA 0.366 5.006 4.640 -0.000 0.000 0.234 208 D C -0.167 176.083 176.300 -0.085 0.000 1.088 208 D CA -0.439 53.503 54.000 -0.095 0.000 0.882 208 D CB 1.515 42.275 40.800 -0.067 0.000 1.037 208 D HN 0.336 nan 8.370 nan 0.000 0.520 209 K N 1.776 122.111 120.400 -0.107 0.000 2.244 209 K HA 0.381 4.701 4.320 -0.000 0.000 0.260 209 K C -0.788 175.787 176.600 -0.043 0.000 0.951 209 K CA -0.767 55.477 56.287 -0.071 0.000 0.826 209 K CB 0.881 33.329 32.500 -0.085 0.000 1.108 209 K HN -0.050 nan 8.250 nan 0.000 0.433 210 K N 1.718 122.125 120.400 0.012 0.000 2.156 210 K HA 0.451 4.771 4.320 -0.000 0.000 0.271 210 K C -0.865 175.805 176.600 0.116 0.000 0.995 210 K CA -0.867 55.460 56.287 0.066 0.000 0.890 210 K CB 1.526 34.061 32.500 0.058 0.000 1.073 210 K HN 0.127 nan 8.250 nan 0.000 0.454 211 V N 3.434 123.467 119.914 0.198 0.000 2.370 211 V HA 0.273 4.393 4.120 -0.000 0.000 0.279 211 V C -0.224 175.990 176.094 0.200 0.000 1.029 211 V CA -0.602 61.831 62.300 0.221 0.000 0.870 211 V CB 0.467 32.483 31.823 0.323 0.000 0.984 211 V HN 0.778 nan 8.190 nan 0.000 0.451 212 E N 5.829 126.115 120.200 0.143 0.000 2.392 212 E HA 0.564 4.914 4.350 -0.000 0.000 0.269 212 E C -2.825 173.830 176.600 0.093 0.000 0.924 212 E CA -2.076 54.396 56.400 0.119 0.000 0.784 212 E CB 2.110 31.867 29.700 0.094 0.000 1.292 212 E HN 0.392 nan 8.360 nan 0.000 0.447 213 P HA 0.207 nan 4.420 nan 0.000 0.277 213 P C -0.553 176.777 177.300 0.051 0.000 1.240 213 P CA -0.312 62.823 63.100 0.058 0.000 0.798 213 P CB 1.200 32.931 31.700 0.051 0.000 0.979 214 K N 0.212 120.638 120.400 0.043 0.000 2.139 214 K HA 0.243 4.563 4.320 -0.000 0.000 0.243 214 K C 0.499 177.117 176.600 0.029 0.000 0.983 214 K CA -0.629 55.681 56.287 0.037 0.000 0.890 214 K CB 1.219 33.740 32.500 0.035 0.000 1.090 214 K HN 0.316 nan 8.250 nan 0.000 0.445 215 S N 1.525 117.240 115.700 0.025 0.000 3.811 215 S HA 0.043 4.513 4.470 -0.000 0.000 0.205 215 S C 0.398 175.008 174.600 0.017 0.000 1.445 215 S CA -0.664 57.549 58.200 0.021 0.000 1.097 215 S CB -1.200 62.012 63.200 0.019 0.000 1.350 215 S HN 0.443 nan 8.310 nan 0.000 0.471 216 C N 0.000 119.310 119.300 0.017 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.026 59.018 0.014 0.000 1.963 216 C CB 0.000 27.748 27.740 0.014 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568