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 2z8u_1_B DATA FIRST_RESID 3 DATA SEQUENCE PEIKIVNVVV STKIGDNIDL EEVAMILENA EYEPEQFPGL VCRLSVPKVA DATA SEQUENCE LLIFRSGKVN CTGAKSKEEA EIAIKKIIKE LKDAGIDVIE NPEIKIQNMV DATA SEQUENCE ATADLGIEPN LDDIALMVEG TEYEPEQFPG LVYRLDDPKV VVLIFGSGKV DATA SEQUENCE VITGLKSEED AKRALKKILD TIKEV 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.311 177.300 0.018 0.000 1.155 3 P CA 0.000 63.111 63.100 0.019 0.000 0.800 3 P CB 0.000 31.713 31.700 0.021 0.000 0.726 4 E N 1.643 121.855 120.200 0.019 0.000 2.317 4 E HA 0.519 4.869 4.350 0.000 0.000 0.270 4 E C -0.670 175.942 176.600 0.020 0.000 0.885 4 E CA -0.854 55.557 56.400 0.017 0.000 0.760 4 E CB 1.495 31.203 29.700 0.014 0.000 1.227 4 E HN 0.269 nan 8.360 nan 0.000 0.434 5 I N 3.386 123.967 120.570 0.018 0.000 2.441 5 I HA 0.156 4.326 4.170 0.000 0.000 0.287 5 I C 0.110 176.237 176.117 0.017 0.000 1.049 5 I CA 0.211 61.523 61.300 0.019 0.000 1.381 5 I CB 0.760 38.770 38.000 0.016 0.000 1.409 5 I HN 0.464 nan 8.210 nan 0.000 0.523 6 K N 7.164 127.576 120.400 0.020 0.000 2.323 6 K HA 0.456 4.776 4.320 0.000 0.000 0.259 6 K C -0.950 175.661 176.600 0.018 0.000 0.947 6 K CA -0.682 55.615 56.287 0.017 0.000 0.819 6 K CB 1.335 33.845 32.500 0.017 0.000 1.109 6 K HN 0.321 nan 8.250 nan 0.000 0.429 7 I N 5.506 126.085 120.570 0.015 0.000 2.416 7 I HA 0.031 4.201 4.170 0.000 0.000 0.288 7 I C 0.955 177.080 176.117 0.014 0.000 1.051 7 I CA -0.069 61.239 61.300 0.015 0.000 1.375 7 I CB 1.234 39.241 38.000 0.012 0.000 1.407 7 I HN 0.590 nan 8.210 nan 0.000 0.516 8 V N 6.190 126.113 119.914 0.016 0.000 2.922 8 V HA 0.091 4.211 4.120 0.000 0.000 0.242 8 V C 0.645 176.747 176.094 0.012 0.000 1.094 8 V CA 0.599 62.907 62.300 0.014 0.000 1.106 8 V CB 0.014 31.847 31.823 0.017 0.000 0.799 8 V HN 0.939 nan 8.190 nan 0.000 0.474 9 N N 0.024 118.732 118.700 0.014 0.000 2.610 9 N HA 0.504 5.244 4.740 0.000 0.000 0.264 9 N C -1.488 174.030 175.510 0.013 0.000 1.348 9 N CA -0.348 52.709 53.050 0.012 0.000 0.819 9 N CB 3.109 41.603 38.487 0.012 0.000 1.521 9 N HN -0.003 nan 8.380 nan 0.000 0.497 10 V N -2.012 117.909 119.914 0.012 0.000 2.962 10 V HA 0.747 4.867 4.120 0.000 0.000 0.313 10 V C -0.870 175.232 176.094 0.014 0.000 1.099 10 V CA -0.673 61.634 62.300 0.012 0.000 0.971 10 V CB 1.468 33.297 31.823 0.011 0.000 1.028 10 V HN 0.477 nan 8.190 nan 0.000 0.430 11 V N 3.832 123.755 119.914 0.016 0.000 2.417 11 V HA 0.753 4.873 4.120 0.000 0.000 0.291 11 V C 0.074 176.180 176.094 0.021 0.000 1.024 11 V CA -0.081 62.231 62.300 0.020 0.000 0.861 11 V CB 1.504 33.340 31.823 0.022 0.000 0.985 11 V HN 1.203 nan 8.190 nan 0.000 0.436 12 V N 2.236 122.164 119.914 0.023 0.000 2.960 12 V HA 1.015 5.135 4.120 0.000 0.000 0.315 12 V C -0.205 175.909 176.094 0.032 0.000 1.087 12 V CA -0.524 61.790 62.300 0.024 0.000 0.982 12 V CB 2.155 33.990 31.823 0.018 0.000 1.039 12 V HN 0.918 nan 8.190 nan 0.000 0.437 13 S N 1.282 117.002 115.700 0.033 0.000 2.599 13 S HA 0.923 5.393 4.470 0.000 0.000 0.294 13 S C -0.387 174.234 174.600 0.034 0.000 1.094 13 S CA -0.199 58.027 58.200 0.042 0.000 0.931 13 S CB 2.012 65.240 63.200 0.046 0.000 1.093 13 S HN 1.588 nan 8.310 nan 0.000 0.488 14 T N -0.200 114.378 114.554 0.040 0.000 2.665 14 T HA 0.543 4.893 4.350 0.000 0.000 0.303 14 T C -2.172 172.551 174.700 0.038 0.000 1.334 14 T CA -0.749 61.369 62.100 0.031 0.000 1.011 14 T CB 1.560 70.442 68.868 0.023 0.000 1.573 14 T HN 0.850 nan 8.240 nan 0.000 0.492 15 K N 1.944 122.361 120.400 0.028 0.000 2.463 15 K HA 0.576 4.896 4.320 0.000 0.000 0.255 15 K C 0.763 177.375 176.600 0.021 0.000 0.942 15 K CA -0.625 55.680 56.287 0.029 0.000 0.814 15 K CB 0.844 33.357 32.500 0.021 0.000 1.122 15 K HN 0.591 nan 8.250 nan 0.000 0.425 16 I N -0.039 120.544 120.570 0.022 0.000 4.018 16 I HA 0.464 4.634 4.170 0.000 0.000 0.337 16 I C 0.466 176.587 176.117 0.007 0.000 1.327 16 I CA -0.236 61.071 61.300 0.012 0.000 1.100 16 I CB 0.761 38.766 38.000 0.008 0.000 1.025 16 I HN 0.638 nan 8.210 nan 0.000 0.396 17 G N 0.564 109.370 108.800 0.010 0.000 2.335 17 G HA2 0.138 4.098 3.960 0.000 0.000 0.291 17 G HA3 0.138 4.098 3.960 0.000 0.000 0.291 17 G C -1.174 173.731 174.900 0.009 0.000 1.261 17 G CA 0.091 45.195 45.100 0.006 0.000 0.871 17 G HN 0.007 nan 8.290 nan 0.000 0.491 18 D N -0.740 119.664 120.400 0.006 0.000 2.457 18 D HA 0.153 4.793 4.640 0.000 0.000 0.254 18 D C 0.407 176.711 176.300 0.007 0.000 1.097 18 D CA 0.487 54.491 54.000 0.006 0.000 0.870 18 D CB 1.047 41.848 40.800 0.002 0.000 1.253 18 D HN 0.280 nan 8.370 nan 0.000 0.500 19 N N 0.929 119.633 118.700 0.006 0.000 2.926 19 N HA 0.051 4.792 4.740 0.000 0.000 0.201 19 N C -1.458 174.053 175.510 0.001 0.000 1.419 19 N CA -0.098 52.955 53.050 0.006 0.000 0.838 19 N CB 0.151 38.641 38.487 0.004 0.000 1.534 19 N HN -0.184 nan 8.380 nan 0.000 0.569 20 I N 0.309 120.878 120.570 -0.001 0.000 2.496 20 I HA 0.152 4.322 4.170 0.000 0.000 0.285 20 I C 0.465 176.561 176.117 -0.034 0.000 1.080 20 I CA -0.247 61.042 61.300 -0.019 0.000 1.404 20 I CB 0.803 38.789 38.000 -0.025 0.000 1.403 20 I HN 0.370 nan 8.210 nan 0.000 0.539 21 D N 7.191 127.567 120.400 -0.040 0.000 2.402 21 D HA 0.126 4.767 4.640 0.000 0.000 0.235 21 D C 1.034 177.271 176.300 -0.106 0.000 1.226 21 D CA -0.098 53.875 54.000 -0.045 0.000 0.918 21 D CB 0.676 41.462 40.800 -0.024 0.000 1.043 21 D HN 0.431 nan 8.370 nan 0.000 0.506 22 L N 2.723 123.835 121.223 -0.186 0.000 2.201 22 L HA -0.083 4.257 4.340 0.000 0.000 0.212 22 L C 2.247 178.835 176.870 -0.471 0.000 1.105 22 L CA 0.693 55.262 54.840 -0.452 0.000 0.775 22 L CB -0.217 41.346 42.059 -0.827 0.000 0.913 22 L HN 0.486 nan 8.230 nan 0.000 0.440 23 E N 0.814 120.915 120.200 -0.165 0.000 2.085 23 E HA -0.260 4.091 4.350 0.000 0.000 0.194 23 E C 1.939 178.528 176.600 -0.017 0.000 0.994 23 E CA 1.473 57.890 56.400 0.029 0.000 0.801 23 E CB 0.091 29.866 29.700 0.125 0.000 0.743 23 E HN 0.508 nan 8.360 nan 0.000 0.453 24 E N -0.182 119.995 120.200 -0.038 0.000 2.107 24 E HA -0.131 4.219 4.350 0.000 0.000 0.191 24 E C 2.217 178.786 176.600 -0.051 0.000 0.982 24 E CA 1.003 57.385 56.400 -0.031 0.000 0.809 24 E CB 0.199 29.884 29.700 -0.025 0.000 0.756 24 E HN 0.174 nan 8.360 nan 0.000 0.459 25 V N 1.545 121.403 119.914 -0.093 0.000 2.287 25 V HA -0.287 3.833 4.120 0.000 0.000 0.248 25 V C 2.376 178.421 176.094 -0.083 0.000 1.053 25 V CA 1.931 64.172 62.300 -0.099 0.000 1.027 25 V CB -0.717 31.019 31.823 -0.145 0.000 0.646 25 V HN 0.303 nan 8.190 nan 0.000 0.447 26 A N -0.767 121.994 122.820 -0.097 0.000 2.019 26 A HA -0.196 4.124 4.320 0.000 0.000 0.219 26 A C 2.199 179.784 177.584 0.002 0.000 1.164 26 A CA 1.925 53.945 52.037 -0.028 0.000 0.644 26 A CB -0.522 18.503 19.000 0.042 0.000 0.805 26 A HN 0.528 nan 8.150 nan 0.000 0.449 27 M N -0.570 119.029 119.600 -0.002 0.000 2.374 27 M HA -0.047 4.433 4.480 0.000 0.000 0.264 27 M C 1.860 178.159 176.300 -0.002 0.000 1.067 27 M CA 1.527 56.830 55.300 0.005 0.000 1.103 27 M CB -0.312 32.290 32.600 0.004 0.000 1.402 27 M HN 0.749 nan 8.290 nan 0.000 0.444 28 I N -3.396 117.167 120.570 -0.012 0.000 4.124 28 I HA 0.188 4.358 4.170 0.000 0.000 0.311 28 I C 0.382 176.491 176.117 -0.012 0.000 1.259 28 I CA -0.237 61.056 61.300 -0.011 0.000 1.315 28 I CB 0.151 38.143 38.000 -0.014 0.000 1.223 28 I HN -0.094 nan 8.210 nan 0.000 0.441 29 L N 3.873 125.085 121.223 -0.018 0.000 2.410 29 L HA 0.236 4.576 4.340 0.000 0.000 0.273 29 L C 0.277 177.142 176.870 -0.008 0.000 1.144 29 L CA 0.054 54.884 54.840 -0.016 0.000 0.863 29 L CB 0.228 42.272 42.059 -0.026 0.000 1.140 29 L HN 0.204 nan 8.230 nan 0.000 0.463 30 E N 3.165 123.362 120.200 -0.006 0.000 2.383 30 E HA 0.044 4.394 4.350 0.000 0.000 0.264 30 E C 0.242 176.840 176.600 -0.003 0.000 1.050 30 E CA 0.023 56.422 56.400 -0.002 0.000 0.896 30 E CB 0.619 30.317 29.700 -0.003 0.000 0.982 30 E HN 0.591 nan 8.360 nan 0.000 0.424 31 N N -0.736 117.964 118.700 0.001 0.000 2.829 31 N HA -0.197 4.543 4.740 0.000 0.000 0.250 31 N C -0.814 174.698 175.510 0.003 0.000 1.090 31 N CA 0.373 53.423 53.050 0.000 0.000 0.781 31 N CB -0.792 37.693 38.487 -0.004 0.000 1.124 31 N HN 0.489 nan 8.380 nan 0.000 0.559 32 A N 0.969 123.795 122.820 0.009 0.000 2.290 32 A HA 0.459 4.780 4.320 0.000 0.000 0.310 32 A C 0.105 177.715 177.584 0.043 0.000 1.202 32 A CA -0.204 51.843 52.037 0.017 0.000 0.837 32 A CB 0.819 19.824 19.000 0.009 0.000 1.139 32 A HN 0.302 nan 8.150 nan 0.000 0.509 33 E N 1.827 122.059 120.200 0.054 0.000 2.129 33 E HA 0.455 4.805 4.350 0.000 0.000 0.268 33 E C -2.120 174.584 176.600 0.173 0.000 0.900 33 E CA -0.402 56.045 56.400 0.078 0.000 0.755 33 E CB 0.942 30.663 29.700 0.035 0.000 1.117 33 E HN 0.593 nan 8.360 nan 0.000 0.410 34 Y N 4.231 124.541 120.300 0.016 0.000 2.315 34 Y HA 0.245 4.796 4.550 0.000 0.000 0.324 34 Y C -1.472 174.453 175.900 0.041 0.000 1.062 34 Y CA -0.983 57.136 58.100 0.033 0.000 1.159 34 Y CB 1.278 39.747 38.460 0.016 0.000 1.145 34 Y HN 0.441 nan 8.280 nan 0.000 0.442 35 E N 8.222 128.272 120.200 -0.250 0.000 2.873 35 E HA 0.218 4.568 4.350 0.000 0.000 0.232 35 E C -2.503 173.900 176.600 -0.328 0.000 1.123 35 E CA -1.717 54.521 56.400 -0.270 0.000 0.809 35 E CB 1.535 31.191 29.700 -0.075 0.000 1.366 35 E HN 0.457 nan 8.360 nan 0.000 0.400 36 P HA -0.144 nan 4.420 nan 0.000 0.222 36 P C 0.850 178.060 177.300 -0.151 0.000 1.147 36 P CA 1.009 63.866 63.100 -0.405 0.000 0.790 36 P CB 0.530 31.963 31.700 -0.445 0.000 0.780 37 E N 0.078 120.202 120.200 -0.126 0.000 2.274 37 E HA -0.104 4.246 4.350 0.000 0.000 0.194 37 E C 2.016 178.607 176.600 -0.015 0.000 0.996 37 E CA 0.905 57.272 56.400 -0.056 0.000 0.840 37 E CB -0.225 29.445 29.700 -0.050 0.000 0.772 37 E HN 0.533 nan 8.360 nan 0.000 0.491 38 Q N -1.194 118.607 119.800 0.003 0.000 2.304 38 Q HA 0.182 4.522 4.340 0.000 0.000 0.204 38 Q C 0.109 176.215 176.000 0.177 0.000 0.936 38 Q CA 0.266 56.109 55.803 0.068 0.000 0.878 38 Q CB 0.805 29.578 28.738 0.058 0.000 0.983 38 Q HN 0.079 nan 8.270 nan 0.000 0.516 39 F N -0.002 119.937 119.950 -0.018 0.000 2.635 39 F HA 0.302 4.829 4.527 0.000 0.000 0.314 39 F C -2.664 173.177 175.800 0.068 0.000 1.119 39 F CA -2.355 55.666 58.000 0.035 0.000 1.000 39 F CB 1.874 40.895 39.000 0.035 0.000 1.278 39 F HN -0.215 nan 8.300 nan 0.000 0.446 40 P HA 0.186 nan 4.420 nan 0.000 0.231 40 P C 0.287 177.551 177.300 -0.060 0.000 1.168 40 P CA 0.618 63.596 63.100 -0.204 0.000 0.779 40 P CB 0.310 31.919 31.700 -0.153 0.000 0.844 41 G N -0.056 108.520 108.800 -0.374 0.000 2.451 41 G HA2 0.515 4.475 3.960 0.000 0.000 0.303 41 G HA3 0.515 4.475 3.960 0.000 0.000 0.303 41 G C -1.408 173.579 174.900 0.145 0.000 1.166 41 G CA -0.514 44.419 45.100 -0.278 0.000 0.884 41 G HN 0.202 nan 8.290 nan 0.000 0.514 42 L N 1.229 122.415 121.223 -0.061 0.000 2.317 42 L HA 0.703 5.044 4.340 0.000 0.000 0.281 42 L C -0.699 176.152 176.870 -0.031 0.000 1.024 42 L CA -0.789 54.060 54.840 0.015 0.000 0.810 42 L CB 1.862 43.798 42.059 -0.204 0.000 1.240 42 L HN 0.245 nan 8.230 nan 0.000 0.427 43 V N 4.448 124.375 119.914 0.022 0.000 2.398 43 V HA 0.335 4.455 4.120 0.000 0.000 0.286 43 V C -0.452 175.633 176.094 -0.015 0.000 1.026 43 V CA -0.557 61.733 62.300 -0.015 0.000 0.868 43 V CB 1.340 33.150 31.823 -0.021 0.000 0.982 43 V HN 0.888 nan 8.190 nan 0.000 0.443 44 C N 6.969 126.253 119.300 -0.027 0.000 2.340 44 C HA 0.622 5.083 4.460 0.000 0.000 0.323 44 C C 0.047 175.026 174.990 -0.018 0.000 1.260 44 C CA -0.682 58.323 59.018 -0.021 0.000 1.464 44 C CB 0.472 28.196 27.740 -0.027 0.000 2.156 44 C HN 0.970 nan 8.230 nan 0.000 0.476 45 R N 5.545 126.037 120.500 -0.014 0.000 2.275 45 R HA 0.522 4.862 4.340 0.000 0.000 0.326 45 R C -0.828 175.466 176.300 -0.010 0.000 0.973 45 R CA -0.334 55.759 56.100 -0.012 0.000 0.854 45 R CB 0.993 31.285 30.300 -0.013 0.000 1.156 45 R HN 0.709 nan 8.270 nan 0.000 0.487 46 L N 1.210 122.427 121.223 -0.009 0.000 2.371 46 L HA 0.155 4.495 4.340 0.000 0.000 0.272 46 L C 1.482 178.348 176.870 -0.006 0.000 1.124 46 L CA 0.071 54.907 54.840 -0.007 0.000 0.816 46 L CB 1.720 43.775 42.059 -0.007 0.000 1.129 46 L HN 0.616 nan 8.230 nan 0.000 0.448 47 S N 2.074 117.770 115.700 -0.005 0.000 2.427 47 S HA 0.098 4.568 4.470 0.000 0.000 0.224 47 S C 0.421 175.019 174.600 -0.004 0.000 1.047 47 S CA 0.112 58.309 58.200 -0.004 0.000 0.953 47 S CB 0.413 63.611 63.200 -0.004 0.000 0.824 47 S HN 0.343 nan 8.310 nan 0.000 0.502 48 V N 4.463 124.375 119.914 -0.003 0.000 2.380 48 V HA 0.495 4.615 4.120 0.000 0.000 0.286 48 V C -2.233 173.860 176.094 -0.003 0.000 1.015 48 V CA -1.609 60.690 62.300 -0.003 0.000 0.834 48 V CB 1.379 33.200 31.823 -0.002 0.000 1.009 48 V HN 0.436 nan 8.190 nan 0.000 0.428 49 P HA 0.290 nan 4.420 nan 0.000 0.276 49 P C -0.478 176.821 177.300 -0.002 0.000 1.261 49 P CA -0.801 62.298 63.100 -0.002 0.000 0.800 49 P CB 1.191 32.891 31.700 -0.001 0.000 1.066 50 K N 0.820 121.218 120.400 -0.002 0.000 2.054 50 K HA 0.250 4.570 4.320 0.000 0.000 0.242 50 K C -0.129 176.470 176.600 -0.003 0.000 1.157 50 K CA -0.231 56.054 56.287 -0.003 0.000 1.079 50 K CB -0.978 31.520 32.500 -0.003 0.000 1.331 50 K HN 0.329 nan 8.250 nan 0.000 0.317 51 V N -0.699 119.213 119.914 -0.003 0.000 2.962 51 V HA 0.905 5.025 4.120 0.000 0.000 0.313 51 V C -0.892 175.198 176.094 -0.006 0.000 1.099 51 V CA -1.118 61.180 62.300 -0.003 0.000 0.971 51 V CB 1.827 33.650 31.823 -0.001 0.000 1.028 51 V HN 0.415 nan 8.190 nan 0.000 0.430 52 A N 3.363 126.180 122.820 -0.006 0.000 2.386 52 A HA 0.973 5.293 4.320 0.000 0.000 0.311 52 A C -1.280 176.298 177.584 -0.010 0.000 1.068 52 A CA -0.701 51.330 52.037 -0.010 0.000 0.743 52 A CB 1.574 20.566 19.000 -0.013 0.000 1.258 52 A HN 1.009 nan 8.150 nan 0.000 0.429 53 L N 1.364 122.577 121.223 -0.017 0.000 2.362 53 L HA 0.654 4.994 4.340 0.000 0.000 0.271 53 L C -0.781 176.065 176.870 -0.040 0.000 1.002 53 L CA -0.495 54.334 54.840 -0.020 0.000 0.818 53 L CB 1.939 43.986 42.059 -0.021 0.000 1.298 53 L HN 0.646 nan 8.230 nan 0.000 0.420 54 L N 4.208 125.402 121.223 -0.049 0.000 2.325 54 L HA 0.673 5.013 4.340 0.000 0.000 0.281 54 L C -1.041 175.712 176.870 -0.196 0.000 1.004 54 L CA -0.021 54.743 54.840 -0.126 0.000 0.823 54 L CB 0.987 42.992 42.059 -0.091 0.000 1.236 54 L HN 0.420 nan 8.230 nan 0.000 0.415 55 I N 5.186 125.591 120.570 -0.275 0.000 2.406 55 I HA 0.397 4.567 4.170 0.000 0.000 0.290 55 I C -0.843 175.065 176.117 -0.349 0.000 0.999 55 I CA -0.419 60.752 61.300 -0.215 0.000 1.124 55 I CB 1.392 39.314 38.000 -0.129 0.000 1.289 55 I HN 0.423 nan 8.210 nan 0.000 0.441 56 F N 3.723 123.668 119.950 -0.009 0.000 2.483 56 F HA 0.463 4.990 4.527 0.000 0.000 0.329 56 F C 1.538 177.313 175.800 -0.042 0.000 1.064 56 F CA -0.688 57.296 58.000 -0.028 0.000 0.986 56 F CB 1.176 40.160 39.000 -0.026 0.000 1.218 56 F HN 0.397 nan 8.300 nan 0.000 0.484 57 R N 0.409 121.012 120.500 0.172 0.000 2.127 57 R HA -0.170 4.170 4.340 0.000 0.000 0.238 57 R C 2.069 178.409 176.300 0.066 0.000 1.134 57 R CA 1.868 58.014 56.100 0.077 0.000 0.975 57 R CB -0.262 30.079 30.300 0.067 0.000 0.865 57 R HN 0.793 nan 8.270 nan 0.000 0.447 58 S N -1.384 114.366 115.700 0.083 0.000 2.465 58 S HA -0.022 4.448 4.470 0.000 0.000 0.241 58 S C 1.517 176.145 174.600 0.047 0.000 1.000 58 S CA 1.040 59.264 58.200 0.040 0.000 0.964 58 S CB -0.066 63.134 63.200 0.001 0.000 0.763 58 S HN 0.655 nan 8.310 nan 0.000 0.512 59 G N 0.952 109.797 108.800 0.076 0.000 2.213 59 G HA2 -0.293 3.668 3.960 0.000 0.000 0.236 59 G HA3 -0.293 3.668 3.960 0.000 0.000 0.236 59 G C 0.020 174.970 174.900 0.083 0.000 0.991 59 G CA 0.156 45.291 45.100 0.058 0.000 0.629 59 G HN 0.800 nan 8.290 nan 0.000 0.517 60 K N 0.770 121.247 120.400 0.128 0.000 2.448 60 K HA 0.443 4.763 4.320 0.000 0.000 0.278 60 K C -0.267 176.467 176.600 0.222 0.000 1.009 60 K CA 0.103 56.488 56.287 0.163 0.000 0.995 60 K CB 0.534 33.130 32.500 0.159 0.000 0.917 60 K HN 0.133 nan 8.250 nan 0.000 0.481 61 V N 4.465 124.467 119.914 0.147 0.000 2.588 61 V HA 0.302 4.422 4.120 0.000 0.000 0.304 61 V C -0.836 175.323 176.094 0.108 0.000 1.042 61 V CA -1.116 61.246 62.300 0.104 0.000 0.877 61 V CB 1.975 33.826 31.823 0.047 0.000 0.996 61 V HN 0.846 nan 8.190 nan 0.000 0.425 62 N N 1.939 120.701 118.700 0.103 0.000 2.314 62 N HA 0.645 5.385 4.740 0.000 0.000 0.304 62 N C -1.216 174.322 175.510 0.047 0.000 1.073 62 N CA -0.259 52.844 53.050 0.089 0.000 0.822 62 N CB 2.076 40.642 38.487 0.132 0.000 1.280 62 N HN 0.797 nan 8.380 nan 0.000 0.489 63 C N 1.244 120.566 119.300 0.036 0.000 2.481 63 C HA 0.723 5.183 4.460 0.000 0.000 0.324 63 C C -0.019 174.982 174.990 0.019 0.000 1.170 63 C CA -0.240 58.790 59.018 0.020 0.000 1.361 63 C CB 0.756 28.505 27.740 0.015 0.000 1.977 63 C HN 0.761 nan 8.230 nan 0.000 0.459 64 T N 2.592 117.154 114.554 0.012 0.000 2.924 64 T HA 0.694 5.044 4.350 0.000 0.000 0.291 64 T C 0.902 175.605 174.700 0.006 0.000 1.045 64 T CA 1.014 63.120 62.100 0.011 0.000 1.015 64 T CB 1.333 70.207 68.868 0.010 0.000 1.103 64 T HN 2.228 nan 8.240 nan 0.000 0.496 65 G N 1.355 110.158 108.800 0.006 0.000 2.254 65 G HA2 -0.014 3.946 3.960 0.000 0.000 0.225 65 G HA3 -0.014 3.946 3.960 0.000 0.000 0.225 65 G C 0.481 175.383 174.900 0.004 0.000 1.003 65 G CA 0.116 45.218 45.100 0.004 0.000 0.622 65 G HN 1.309 nan 8.290 nan 0.000 0.507 66 A N 0.468 123.291 122.820 0.005 0.000 2.445 66 A HA 0.630 4.951 4.320 0.000 0.000 0.242 66 A C 1.263 178.851 177.584 0.006 0.000 1.075 66 A CA 1.167 53.207 52.037 0.005 0.000 0.777 66 A CB 0.290 19.294 19.000 0.006 0.000 1.013 66 A HN 0.391 nan 8.150 nan 0.000 0.493 67 K N 0.257 120.660 120.400 0.005 0.000 2.296 67 K HA 0.027 4.347 4.320 0.000 0.000 0.200 67 K C 0.408 177.012 176.600 0.007 0.000 1.048 67 K CA 1.245 57.536 56.287 0.006 0.000 0.966 67 K CB -0.052 32.451 32.500 0.005 0.000 0.754 67 K HN 0.835 nan 8.250 nan 0.000 0.466 68 S N -1.104 114.600 115.700 0.007 0.000 2.596 68 S HA 0.240 4.710 4.470 0.000 0.000 0.270 68 S C 0.302 174.906 174.600 0.007 0.000 1.155 68 S CA -1.059 57.145 58.200 0.007 0.000 0.827 68 S CB 2.186 65.389 63.200 0.006 0.000 1.130 68 S HN 0.031 nan 8.310 nan 0.000 0.467 69 K N 0.540 120.944 120.400 0.007 0.000 2.074 69 K HA -0.194 4.127 4.320 0.000 0.000 0.209 69 K C 1.323 177.927 176.600 0.006 0.000 1.048 69 K CA 2.246 58.537 56.287 0.007 0.000 0.926 69 K CB -0.333 32.171 32.500 0.007 0.000 0.713 69 K HN 0.677 nan 8.250 nan 0.000 0.444 70 E N 0.585 120.788 120.200 0.005 0.000 2.072 70 E HA -0.184 4.167 4.350 0.000 0.000 0.191 70 E C 1.814 178.416 176.600 0.004 0.000 0.985 70 E CA 1.376 57.778 56.400 0.004 0.000 0.801 70 E CB -0.053 29.649 29.700 0.004 0.000 0.750 70 E HN 0.429 nan 8.360 nan 0.000 0.452 71 E N 0.343 120.545 120.200 0.004 0.000 2.085 71 E HA -0.235 4.115 4.350 0.000 0.000 0.194 71 E C 1.958 178.560 176.600 0.003 0.000 0.994 71 E CA 1.168 57.570 56.400 0.003 0.000 0.801 71 E CB -0.125 29.577 29.700 0.003 0.000 0.743 71 E HN 0.249 nan 8.360 nan 0.000 0.453 72 A N 1.114 123.937 122.820 0.005 0.000 1.883 72 A HA -0.271 4.049 4.320 0.000 0.000 0.217 72 A C 2.097 179.684 177.584 0.005 0.000 1.186 72 A CA 1.834 53.874 52.037 0.005 0.000 0.624 72 A CB -0.709 18.296 19.000 0.008 0.000 0.822 72 A HN 0.476 nan 8.150 nan 0.000 0.444 73 E N -0.278 119.925 120.200 0.005 0.000 2.110 73 E HA -0.180 4.170 4.350 0.000 0.000 0.193 73 E C 1.853 178.455 176.600 0.003 0.000 0.988 73 E CA 1.279 57.681 56.400 0.005 0.000 0.804 73 E CB -0.245 29.458 29.700 0.005 0.000 0.745 73 E HN 0.678 nan 8.360 nan 0.000 0.458 74 I N 0.874 121.445 120.570 0.002 0.000 2.163 74 I HA -0.298 3.873 4.170 0.000 0.000 0.243 74 I C 2.584 178.701 176.117 -0.000 0.000 1.085 74 I CA 1.145 62.446 61.300 0.001 0.000 1.347 74 I CB -0.385 37.616 38.000 0.001 0.000 1.044 74 I HN 0.198 nan 8.210 nan 0.000 0.408 75 A N 0.957 123.777 122.820 0.000 0.000 1.883 75 A HA -0.196 4.124 4.320 0.000 0.000 0.217 75 A C 2.299 179.882 177.584 -0.002 0.000 1.186 75 A CA 1.666 53.702 52.037 -0.001 0.000 0.624 75 A CB -0.888 18.111 19.000 -0.001 0.000 0.822 75 A HN 0.392 nan 8.150 nan 0.000 0.444 76 I N -0.709 119.861 120.570 -0.000 0.000 2.179 76 I HA -0.269 3.902 4.170 0.000 0.000 0.242 76 I C 2.435 178.551 176.117 -0.002 0.000 1.088 76 I CA 1.694 62.994 61.300 -0.001 0.000 1.357 76 I CB -0.240 37.762 38.000 0.003 0.000 1.051 76 I HN 0.257 nan 8.210 nan 0.000 0.409 77 K N 0.650 121.049 120.400 -0.001 0.000 2.209 77 K HA -0.165 4.155 4.320 0.000 0.000 0.204 77 K C 2.070 178.668 176.600 -0.003 0.000 1.048 77 K CA 1.128 57.414 56.287 -0.002 0.000 0.940 77 K CB -0.026 32.473 32.500 -0.001 0.000 0.729 77 K HN 0.250 nan 8.250 nan 0.000 0.451 78 K N 0.460 120.857 120.400 -0.004 0.000 2.057 78 K HA -0.068 4.252 4.320 0.000 0.000 0.206 78 K C 1.966 178.562 176.600 -0.007 0.000 1.050 78 K CA 0.970 57.254 56.287 -0.005 0.000 0.935 78 K CB -0.003 32.494 32.500 -0.005 0.000 0.715 78 K HN 0.049 nan 8.250 nan 0.000 0.439 79 I N 1.443 122.008 120.570 -0.008 0.000 2.179 79 I HA -0.266 3.905 4.170 0.000 0.000 0.242 79 I C 2.336 178.445 176.117 -0.013 0.000 1.088 79 I CA 1.486 62.778 61.300 -0.012 0.000 1.357 79 I CB -0.868 37.123 38.000 -0.015 0.000 1.051 79 I HN 0.181 nan 8.210 nan 0.000 0.409 80 I N 0.875 121.439 120.570 -0.010 0.000 2.151 80 I HA -0.370 3.800 4.170 0.000 0.000 0.243 80 I C 2.696 178.808 176.117 -0.009 0.000 1.080 80 I CA 1.618 62.913 61.300 -0.009 0.000 1.339 80 I CB -0.445 37.552 38.000 -0.005 0.000 1.039 80 I HN 0.256 nan 8.210 nan 0.000 0.409 81 K N 1.196 121.591 120.400 -0.007 0.000 2.032 81 K HA -0.242 4.078 4.320 0.000 0.000 0.209 81 K C 1.951 178.546 176.600 -0.008 0.000 1.048 81 K CA 1.812 58.095 56.287 -0.006 0.000 0.927 81 K CB -0.057 32.440 32.500 -0.005 0.000 0.712 81 K HN 0.347 nan 8.250 nan 0.000 0.441 82 E N 0.577 120.772 120.200 -0.009 0.000 2.051 82 E HA -0.199 4.152 4.350 0.000 0.000 0.192 82 E C 2.124 178.716 176.600 -0.013 0.000 0.991 82 E CA 1.535 57.928 56.400 -0.011 0.000 0.799 82 E CB -0.130 29.562 29.700 -0.012 0.000 0.748 82 E HN 0.329 nan 8.360 nan 0.000 0.449 83 L N 0.987 122.200 121.223 -0.016 0.000 2.046 83 L HA -0.192 4.149 4.340 0.000 0.000 0.208 83 L C 2.694 179.556 176.870 -0.014 0.000 1.077 83 L CA 1.276 56.106 54.840 -0.018 0.000 0.747 83 L CB -0.573 41.473 42.059 -0.023 0.000 0.896 83 L HN 0.084 nan 8.230 nan 0.000 0.432 84 K N 0.467 120.861 120.400 -0.011 0.000 2.032 84 K HA -0.227 4.093 4.320 0.000 0.000 0.209 84 K C 1.686 178.282 176.600 -0.007 0.000 1.048 84 K CA 2.005 58.287 56.287 -0.008 0.000 0.927 84 K CB -0.054 32.442 32.500 -0.006 0.000 0.712 84 K HN 0.186 nan 8.250 nan 0.000 0.441 85 D N 0.410 120.806 120.400 -0.007 0.000 2.149 85 D HA -0.131 4.509 4.640 0.000 0.000 0.198 85 D C 1.665 177.961 176.300 -0.007 0.000 0.990 85 D CA 1.398 55.395 54.000 -0.006 0.000 0.839 85 D CB -0.203 40.593 40.800 -0.006 0.000 0.948 85 D HN 0.411 nan 8.370 nan 0.000 0.460 86 A N -0.383 122.432 122.820 -0.009 0.000 2.216 86 A HA 0.281 4.602 4.320 0.000 0.000 0.214 86 A C 1.813 179.392 177.584 -0.008 0.000 1.160 86 A CA 1.460 53.492 52.037 -0.009 0.000 0.725 86 A CB -0.323 18.669 19.000 -0.012 0.000 0.784 86 A HN 0.306 nan 8.150 nan 0.000 0.472 87 G N -1.509 107.286 108.800 -0.008 0.000 2.141 87 G HA2 -0.203 3.758 3.960 0.000 0.000 0.231 87 G HA3 -0.203 3.758 3.960 0.000 0.000 0.231 87 G C 0.036 174.931 174.900 -0.008 0.000 0.984 87 G CA 0.137 45.233 45.100 -0.007 0.000 0.660 87 G HN 0.441 nan 8.290 nan 0.000 0.525 88 I N 1.297 121.861 120.570 -0.011 0.000 2.371 88 I HA 0.265 4.435 4.170 0.000 0.000 0.290 88 I C 0.313 176.423 176.117 -0.011 0.000 1.028 88 I CA -0.599 60.693 61.300 -0.014 0.000 1.345 88 I CB 1.107 39.094 38.000 -0.021 0.000 1.407 88 I HN 0.070 nan 8.210 nan 0.000 0.501 89 D N 7.021 127.415 120.400 -0.009 0.000 2.346 89 D HA 0.294 4.935 4.640 0.000 0.000 0.260 89 D C -0.667 175.629 176.300 -0.007 0.000 1.252 89 D CA 0.115 54.111 54.000 -0.007 0.000 0.895 89 D CB 0.556 41.353 40.800 -0.005 0.000 1.097 89 D HN 0.256 nan 8.370 nan 0.000 0.489 90 V N 1.377 121.288 119.914 -0.006 0.000 3.078 90 V HA 0.551 4.671 4.120 0.000 0.000 0.311 90 V C 0.139 176.232 176.094 -0.002 0.000 1.138 90 V CA -1.163 61.134 62.300 -0.005 0.000 1.007 90 V CB 1.626 33.445 31.823 -0.007 0.000 1.045 90 V HN 0.334 nan 8.190 nan 0.000 0.432 91 I N 1.925 122.495 120.570 -0.000 0.000 2.416 91 I HA 0.291 4.461 4.170 0.000 0.000 0.288 91 I C 1.263 177.381 176.117 0.000 0.000 1.051 91 I CA 0.155 61.456 61.300 0.001 0.000 1.375 91 I CB 1.226 39.228 38.000 0.003 0.000 1.407 91 I HN 0.840 nan 8.210 nan 0.000 0.516 92 E N 3.974 124.174 120.200 -0.000 0.000 2.385 92 E HA -0.062 4.288 4.350 0.000 0.000 0.194 92 E C 0.142 176.742 176.600 0.001 0.000 1.013 92 E CA 0.404 56.803 56.400 -0.000 0.000 0.866 92 E CB 0.135 29.835 29.700 -0.001 0.000 0.832 92 E HN 0.640 nan 8.360 nan 0.000 0.500 93 N N 1.242 119.943 118.700 0.001 0.000 2.806 93 N HA 0.145 4.885 4.740 0.000 0.000 0.315 93 N C -2.686 172.826 175.510 0.003 0.000 1.738 93 N CA -1.397 51.654 53.050 0.002 0.000 0.993 93 N CB 0.179 38.667 38.487 0.001 0.000 1.324 93 N HN -0.087 nan 8.380 nan 0.000 0.493 94 P HA 0.180 nan 4.420 nan 0.000 0.278 94 P C -0.453 176.851 177.300 0.006 0.000 1.238 94 P CA -0.174 62.930 63.100 0.006 0.000 0.794 94 P CB 1.573 33.278 31.700 0.008 0.000 0.955 95 E N 2.246 122.450 120.200 0.007 0.000 2.229 95 E HA 0.210 4.560 4.350 0.000 0.000 0.283 95 E C -0.424 176.182 176.600 0.009 0.000 1.030 95 E CA -0.662 55.742 56.400 0.007 0.000 0.836 95 E CB 0.342 30.046 29.700 0.006 0.000 1.068 95 E HN 0.228 nan 8.360 nan 0.000 0.401 96 I N 4.839 125.414 120.570 0.009 0.000 2.325 96 I HA 0.177 4.347 4.170 0.000 0.000 0.291 96 I C 0.279 176.403 176.117 0.011 0.000 1.019 96 I CA -0.164 61.143 61.300 0.011 0.000 1.302 96 I CB 0.733 38.739 38.000 0.010 0.000 1.401 96 I HN 0.530 nan 8.210 nan 0.000 0.485 97 K N 6.916 127.324 120.400 0.013 0.000 2.206 97 K HA 0.536 4.856 4.320 0.000 0.000 0.264 97 K C -0.611 175.997 176.600 0.013 0.000 0.967 97 K CA -0.603 55.691 56.287 0.012 0.000 0.844 97 K CB 1.225 33.732 32.500 0.012 0.000 1.099 97 K HN 0.464 nan 8.250 nan 0.000 0.441 98 I N 4.931 125.507 120.570 0.011 0.000 2.533 98 I HA -0.052 4.118 4.170 0.000 0.000 0.284 98 I C 1.158 177.282 176.117 0.012 0.000 1.109 98 I CA -0.016 61.291 61.300 0.011 0.000 1.412 98 I CB 1.235 39.240 38.000 0.009 0.000 1.396 98 I HN 0.695 nan 8.210 nan 0.000 0.543 99 Q N 3.713 123.522 119.800 0.015 0.000 2.390 99 Q HA 0.236 4.577 4.340 0.000 0.000 0.216 99 Q C 0.170 176.177 176.000 0.013 0.000 0.916 99 Q CA 0.687 56.499 55.803 0.015 0.000 0.911 99 Q CB 0.430 29.181 28.738 0.023 0.000 1.035 99 Q HN 0.610 nan 8.270 nan 0.000 0.541 100 N N -0.593 118.115 118.700 0.013 0.000 2.591 100 N HA 0.495 5.235 4.740 0.000 0.000 0.263 100 N C -1.571 173.946 175.510 0.011 0.000 1.308 100 N CA -0.216 52.840 53.050 0.011 0.000 0.837 100 N CB 1.821 40.316 38.487 0.013 0.000 1.548 100 N HN -0.105 nan 8.380 nan 0.000 0.493 101 M N 0.752 120.358 119.600 0.011 0.000 2.470 101 M HA 0.393 4.873 4.480 0.000 0.000 0.285 101 M C -1.170 175.139 176.300 0.015 0.000 1.213 101 M CA -0.944 54.363 55.300 0.012 0.000 0.901 101 M CB 2.551 35.157 32.600 0.011 0.000 1.718 101 M HN 0.003 nan 8.290 nan 0.000 0.469 102 V N 1.775 121.701 119.914 0.019 0.000 2.370 102 V HA 0.846 4.966 4.120 0.000 0.000 0.283 102 V C -0.283 175.827 176.094 0.027 0.000 1.023 102 V CA -0.462 61.854 62.300 0.027 0.000 0.857 102 V CB 1.343 33.185 31.823 0.031 0.000 0.985 102 V HN 0.927 nan 8.190 nan 0.000 0.443 103 A N 3.844 126.683 122.820 0.031 0.000 2.355 103 A HA 0.955 5.275 4.320 0.000 0.000 0.324 103 A C 0.007 177.618 177.584 0.045 0.000 1.117 103 A CA -0.435 51.621 52.037 0.031 0.000 0.785 103 A CB 1.778 20.793 19.000 0.025 0.000 1.254 103 A HN 0.880 nan 8.150 nan 0.000 0.453 104 T N -1.374 113.207 114.554 0.044 0.000 2.907 104 T HA 0.900 5.251 4.350 0.000 0.000 0.292 104 T C -0.353 174.376 174.700 0.049 0.000 1.043 104 T CA -0.065 62.069 62.100 0.058 0.000 1.003 104 T CB 1.765 70.666 68.868 0.054 0.000 1.084 104 T HN 2.155 nan 8.240 nan 0.000 0.483 105 A N 1.143 123.999 122.820 0.060 0.000 2.602 105 A HA 0.744 5.064 4.320 0.000 0.000 0.290 105 A C -1.832 175.787 177.584 0.058 0.000 1.114 105 A CA -0.913 51.154 52.037 0.049 0.000 0.683 105 A CB 1.466 20.491 19.000 0.043 0.000 1.281 105 A HN 0.846 nan 8.150 nan 0.000 0.416 106 D N 0.905 121.332 120.400 0.046 0.000 2.502 106 D HA 0.390 5.031 4.640 0.000 0.000 0.249 106 D C 0.838 177.161 176.300 0.038 0.000 1.092 106 D CA -0.366 53.663 54.000 0.047 0.000 0.839 106 D CB 1.914 42.736 40.800 0.036 0.000 1.264 106 D HN 0.431 nan 8.370 nan 0.000 0.511 107 L N 1.529 122.776 121.223 0.040 0.000 2.201 107 L HA -0.051 4.289 4.340 0.000 0.000 0.212 107 L C 1.813 178.695 176.870 0.020 0.000 1.105 107 L CA 1.291 56.148 54.840 0.028 0.000 0.775 107 L CB -0.225 41.848 42.059 0.023 0.000 0.913 107 L HN 0.802 nan 8.230 nan 0.000 0.440 108 G N 0.671 109.483 108.800 0.020 0.000 2.199 108 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 108 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 108 G C 0.212 175.118 174.900 0.011 0.000 0.982 108 G CA 0.376 45.484 45.100 0.014 0.000 0.632 108 G HN 0.440 nan 8.290 nan 0.000 0.529 109 I N -3.170 117.406 120.570 0.010 0.000 2.934 109 I HA 0.808 4.978 4.170 0.000 0.000 0.306 109 I C -0.437 175.684 176.117 0.007 0.000 1.110 109 I CA -1.641 59.662 61.300 0.005 0.000 1.019 109 I CB 1.785 39.783 38.000 -0.003 0.000 1.227 109 I HN -0.033 nan 8.210 nan 0.000 0.434 110 E N 4.718 124.920 120.200 0.004 0.000 2.001 110 E HA 0.316 4.666 4.350 0.000 0.000 0.279 110 E C -2.280 174.311 176.600 -0.014 0.000 1.045 110 E CA -1.751 54.652 56.400 0.005 0.000 0.833 110 E CB 0.258 29.964 29.700 0.009 0.000 1.077 110 E HN 0.466 nan 8.360 nan 0.000 0.397 111 P HA -0.027 nan 4.420 nan 0.000 0.271 111 P C -0.707 176.543 177.300 -0.083 0.000 1.218 111 P CA -0.204 62.861 63.100 -0.060 0.000 0.780 111 P CB 0.632 32.285 31.700 -0.079 0.000 0.901 112 N N 2.088 120.733 118.700 -0.092 0.000 2.555 112 N HA 0.093 4.834 4.740 0.000 0.000 0.244 112 N C 1.330 176.730 175.510 -0.185 0.000 1.114 112 N CA -0.386 52.600 53.050 -0.107 0.000 0.963 112 N CB -0.183 38.261 38.487 -0.072 0.000 1.276 112 N HN 0.316 nan 8.380 nan 0.000 0.510 113 L N 2.001 123.045 121.223 -0.299 0.000 2.083 113 L HA -0.183 4.158 4.340 0.000 0.000 0.209 113 L C 1.548 178.111 176.870 -0.512 0.000 1.083 113 L CA 0.951 55.450 54.840 -0.569 0.000 0.752 113 L CB -0.290 41.123 42.059 -1.077 0.000 0.899 113 L HN 0.620 nan 8.230 nan 0.000 0.433 114 D N 0.166 120.400 120.400 -0.276 0.000 2.117 114 D HA -0.184 4.456 4.640 0.000 0.000 0.197 114 D C 1.678 177.940 176.300 -0.063 0.000 0.987 114 D CA 1.356 55.326 54.000 -0.050 0.000 0.829 114 D CB -0.126 40.702 40.800 0.047 0.000 0.961 114 D HN 0.331 nan 8.370 nan 0.000 0.460 115 D N 0.718 121.066 120.400 -0.086 0.000 2.104 115 D HA -0.112 4.528 4.640 0.000 0.000 0.194 115 D C 2.300 178.542 176.300 -0.096 0.000 0.994 115 D CA 0.510 54.465 54.000 -0.075 0.000 0.830 115 D CB -0.343 40.413 40.800 -0.073 0.000 0.959 115 D HN 0.281 nan 8.370 nan 0.000 0.452 116 I N 0.930 121.413 120.570 -0.145 0.000 2.226 116 I HA -0.236 3.934 4.170 0.000 0.000 0.245 116 I C 2.418 178.447 176.117 -0.147 0.000 1.100 116 I CA 0.990 62.187 61.300 -0.172 0.000 1.374 116 I CB -0.205 37.657 38.000 -0.231 0.000 1.057 116 I HN -0.076 nan 8.210 nan 0.000 0.413 117 A N 0.375 123.122 122.820 -0.121 0.000 2.019 117 A HA -0.200 4.120 4.320 0.000 0.000 0.219 117 A C 2.202 179.775 177.584 -0.017 0.000 1.164 117 A CA 1.542 53.556 52.037 -0.038 0.000 0.644 117 A CB -0.544 18.490 19.000 0.056 0.000 0.805 117 A HN 0.398 nan 8.150 nan 0.000 0.449 118 L N -1.548 119.658 121.223 -0.027 0.000 2.168 118 L HA 0.199 4.539 4.340 0.000 0.000 0.203 118 L C 2.249 179.102 176.870 -0.028 0.000 1.078 118 L CA 1.713 56.543 54.840 -0.016 0.000 0.780 118 L CB -0.350 41.701 42.059 -0.012 0.000 0.939 118 L HN 0.375 nan 8.230 nan 0.000 0.451 119 M N -1.612 117.958 119.600 -0.049 0.000 2.510 119 M HA 0.130 4.610 4.480 0.000 0.000 0.256 119 M C -0.166 176.098 176.300 -0.060 0.000 1.132 119 M CA 0.129 55.400 55.300 -0.050 0.000 1.105 119 M CB 0.620 33.187 32.600 -0.055 0.000 1.375 119 M HN -0.132 nan 8.290 nan 0.000 0.477 120 V N 1.009 120.868 119.914 -0.091 0.000 2.417 120 V HA 0.240 4.360 4.120 0.000 0.000 0.291 120 V C -0.211 175.842 176.094 -0.067 0.000 1.024 120 V CA -0.977 61.252 62.300 -0.118 0.000 0.861 120 V CB 1.496 33.156 31.823 -0.271 0.000 0.985 120 V HN 0.154 nan 8.190 nan 0.000 0.436 121 E N 2.469 122.665 120.200 -0.006 0.000 2.373 121 E HA 0.483 4.833 4.350 0.000 0.000 0.263 121 E C 1.112 177.769 176.600 0.096 0.000 1.073 121 E CA 0.547 56.969 56.400 0.037 0.000 0.894 121 E CB 0.942 30.667 29.700 0.041 0.000 1.008 121 E HN 1.074 nan 8.360 nan 0.000 0.420 122 G N 1.850 110.707 108.800 0.094 0.000 2.198 122 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 122 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 122 G C 0.171 175.181 174.900 0.183 0.000 1.025 122 G CA 0.642 45.822 45.100 0.132 0.000 0.769 122 G HN 0.581 nan 8.290 nan 0.000 0.507 123 T N -2.813 111.807 114.554 0.109 0.000 2.888 123 T HA 0.789 5.140 4.350 0.000 0.000 0.284 123 T C -0.687 174.077 174.700 0.108 0.000 1.017 123 T CA -0.826 61.329 62.100 0.092 0.000 1.022 123 T CB 3.232 72.069 68.868 -0.052 0.000 1.013 123 T HN 0.111 nan 8.240 nan 0.000 0.465 124 E N 0.709 121.006 120.200 0.162 0.000 2.367 124 E HA 0.490 4.841 4.350 0.000 0.000 0.273 124 E C -2.033 174.778 176.600 0.353 0.000 0.903 124 E CA -0.680 55.856 56.400 0.228 0.000 0.764 124 E CB 2.771 32.619 29.700 0.246 0.000 1.252 124 E HN 0.775 nan 8.360 nan 0.000 0.446 125 Y N 1.330 121.691 120.300 0.101 0.000 2.313 125 Y HA 0.279 4.829 4.550 0.000 0.000 0.320 125 Y C -1.345 174.436 175.900 -0.199 0.000 1.171 125 Y CA -0.511 57.546 58.100 -0.071 0.000 1.093 125 Y CB 1.225 39.639 38.460 -0.076 0.000 1.224 125 Y HN 0.329 nan 8.280 nan 0.000 0.421 126 E N 8.481 128.119 120.200 -0.938 0.000 2.908 126 E HA 0.229 4.580 4.350 0.000 0.000 0.291 126 E C -2.391 173.610 176.600 -0.998 0.000 1.154 126 E CA -1.654 54.257 56.400 -0.815 0.000 0.784 126 E CB 1.630 31.092 29.700 -0.398 0.000 1.500 126 E HN 0.447 nan 8.360 nan 0.000 0.382 127 P HA -0.211 nan 4.420 nan 0.000 0.219 127 P C 0.917 178.006 177.300 -0.351 0.000 1.146 127 P CA 1.193 63.911 63.100 -0.636 0.000 0.808 127 P CB 0.280 31.683 31.700 -0.495 0.000 0.779 128 E N -0.698 119.324 120.200 -0.297 0.000 2.347 128 E HA -0.136 4.214 4.350 0.000 0.000 0.196 128 E C 1.783 178.322 176.600 -0.103 0.000 1.008 128 E CA 0.664 56.971 56.400 -0.156 0.000 0.852 128 E CB -0.462 29.167 29.700 -0.119 0.000 0.783 128 E HN 0.179 nan 8.360 nan 0.000 0.505 129 Q N -0.253 119.461 119.800 -0.143 0.000 2.402 129 Q HA 0.235 4.575 4.340 0.000 0.000 0.231 129 Q C -0.113 176.020 176.000 0.221 0.000 0.888 129 Q CA 0.453 56.289 55.803 0.054 0.000 0.938 129 Q CB 0.758 29.598 28.738 0.169 0.000 1.086 129 Q HN 0.420 nan 8.270 nan 0.000 0.543 130 F N -1.197 118.745 119.950 -0.012 0.000 2.708 130 F HA 0.610 5.137 4.527 0.000 0.000 0.309 130 F C -3.078 172.763 175.800 0.069 0.000 1.120 130 F CA -2.425 55.597 58.000 0.036 0.000 0.978 130 F CB 0.915 39.944 39.000 0.047 0.000 1.283 130 F HN -0.282 nan 8.300 nan 0.000 0.439 131 P HA 0.553 nan 4.420 nan 0.000 0.282 131 P C 0.018 177.569 177.300 0.419 0.000 1.249 131 P CA 0.356 63.622 63.100 0.276 0.000 0.806 131 P CB 1.536 33.433 31.700 0.328 0.000 0.984 132 G N 1.155 110.143 108.800 0.313 0.000 2.690 132 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 132 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 132 G C -1.539 173.462 174.900 0.169 0.000 1.277 132 G CA -0.593 44.500 45.100 -0.011 0.000 0.799 132 G HN 0.741 nan 8.290 nan 0.000 0.613 133 L N 0.767 121.978 121.223 -0.020 0.000 2.307 133 L HA 0.768 5.109 4.340 0.000 0.000 0.282 133 L C 0.338 177.259 176.870 0.085 0.000 1.051 133 L CA -1.061 53.836 54.840 0.094 0.000 0.804 133 L CB 1.514 43.486 42.059 -0.145 0.000 1.197 133 L HN 0.612 nan 8.230 nan 0.000 0.431 134 V N 5.580 125.619 119.914 0.209 0.000 2.439 134 V HA 0.298 4.419 4.120 0.000 0.000 0.282 134 V C -0.816 175.390 176.094 0.186 0.000 1.039 134 V CA -0.326 62.057 62.300 0.137 0.000 0.913 134 V CB 1.094 32.960 31.823 0.072 0.000 0.983 134 V HN 0.690 nan 8.190 nan 0.000 0.460 135 Y N 5.254 125.546 120.300 -0.014 0.000 2.331 135 Y HA 0.591 5.141 4.550 0.000 0.000 0.326 135 Y C -0.047 175.844 175.900 -0.015 0.000 1.020 135 Y CA -1.017 57.075 58.100 -0.013 0.000 1.136 135 Y CB 1.200 39.644 38.460 -0.027 0.000 1.157 135 Y HN 0.617 nan 8.280 nan 0.000 0.444 136 R N 6.621 127.105 120.500 -0.027 0.000 2.312 136 R HA 0.555 4.896 4.340 0.000 0.000 0.311 136 R C -1.566 174.540 176.300 -0.323 0.000 1.004 136 R CA -0.332 55.675 56.100 -0.156 0.000 0.902 136 R CB 0.855 31.124 30.300 -0.052 0.000 1.073 136 R HN 0.745 nan 8.270 nan 0.000 0.457 137 L N 3.355 124.382 121.223 -0.328 0.000 2.331 137 L HA 0.318 4.658 4.340 0.000 0.000 0.275 137 L C 0.094 176.879 176.870 -0.143 0.000 1.022 137 L CA -0.668 54.000 54.840 -0.286 0.000 0.812 137 L CB 1.949 43.827 42.059 -0.302 0.000 1.257 137 L HN 0.722 nan 8.230 nan 0.000 0.435 138 D N 0.023 120.363 120.400 -0.099 0.000 2.389 138 D HA 0.064 4.704 4.640 0.000 0.000 0.206 138 D C -0.346 175.925 176.300 -0.048 0.000 1.055 138 D CA 0.661 54.625 54.000 -0.059 0.000 0.856 138 D CB 0.645 41.422 40.800 -0.038 0.000 0.957 138 D HN 0.436 nan 8.370 nan 0.000 0.509 139 D N 0.681 121.049 120.400 -0.054 0.000 2.470 139 D HA 0.180 4.820 4.640 0.000 0.000 0.233 139 D C -2.644 173.629 176.300 -0.045 0.000 1.372 139 D CA -1.536 52.440 54.000 -0.040 0.000 0.994 139 D CB 2.133 42.918 40.800 -0.026 0.000 1.377 139 D HN -0.240 nan 8.370 nan 0.000 0.586 140 P HA 0.137 nan 4.420 nan 0.000 0.272 140 P C -0.526 176.742 177.300 -0.054 0.000 1.240 140 P CA -0.552 62.524 63.100 -0.040 0.000 0.791 140 P CB 0.678 32.359 31.700 -0.032 0.000 0.978 141 K N 1.435 121.809 120.400 -0.044 0.000 2.167 141 K HA 0.284 4.605 4.320 0.000 0.000 0.275 141 K C -0.294 176.276 176.600 -0.051 0.000 1.103 141 K CA -0.328 55.931 56.287 -0.048 0.000 0.963 141 K CB -0.732 31.748 32.500 -0.033 0.000 1.243 141 K HN 0.344 nan 8.250 nan 0.000 0.407 142 V N 0.327 120.197 119.914 -0.074 0.000 3.130 142 V HA 0.598 4.718 4.120 0.000 0.000 0.310 142 V C -0.814 175.227 176.094 -0.089 0.000 1.158 142 V CA -1.091 61.168 62.300 -0.069 0.000 1.029 142 V CB 1.992 33.775 31.823 -0.066 0.000 1.057 142 V HN 0.147 nan 8.190 nan 0.000 0.436 143 V N 2.047 121.924 119.914 -0.063 0.000 2.417 143 V HA 0.636 4.757 4.120 0.000 0.000 0.291 143 V C -0.250 175.819 176.094 -0.042 0.000 1.024 143 V CA -0.410 61.855 62.300 -0.058 0.000 0.861 143 V CB 1.625 33.427 31.823 -0.035 0.000 0.985 143 V HN 0.796 nan 8.190 nan 0.000 0.436 144 V N 6.397 126.286 119.914 -0.042 0.000 2.513 144 V HA 0.553 4.673 4.120 0.000 0.000 0.299 144 V C -0.364 175.742 176.094 0.020 0.000 1.035 144 V CA -0.602 61.700 62.300 0.003 0.000 0.889 144 V CB 1.808 33.643 31.823 0.021 0.000 0.988 144 V HN 0.651 nan 8.190 nan 0.000 0.440 145 L N 5.646 126.857 121.223 -0.021 0.000 2.333 145 L HA 0.664 5.004 4.340 0.000 0.000 0.280 145 L C -0.769 175.907 176.870 -0.323 0.000 1.004 145 L CA -0.395 54.336 54.840 -0.182 0.000 0.820 145 L CB 1.756 43.699 42.059 -0.193 0.000 1.247 145 L HN 0.443 nan 8.230 nan 0.000 0.416 146 I N 2.602 122.925 120.570 -0.412 0.000 2.406 146 I HA 0.434 4.604 4.170 0.000 0.000 0.290 146 I C -0.735 175.075 176.117 -0.512 0.000 0.999 146 I CA -0.308 60.801 61.300 -0.319 0.000 1.124 146 I CB 1.562 39.473 38.000 -0.148 0.000 1.289 146 I HN 0.331 nan 8.210 nan 0.000 0.441 147 F N 2.261 122.231 119.950 0.034 0.000 2.432 147 F HA 0.424 4.952 4.527 0.000 0.000 0.329 147 F C 1.575 177.375 175.800 0.001 0.000 1.076 147 F CA -0.529 57.491 58.000 0.033 0.000 1.018 147 F CB 1.298 40.325 39.000 0.046 0.000 1.201 147 F HN 0.526 nan 8.300 nan 0.000 0.489 148 G N -0.167 108.743 108.800 0.185 0.000 2.479 148 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 148 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 148 G C 1.500 176.449 174.900 0.083 0.000 1.115 148 G CA 1.098 46.247 45.100 0.083 0.000 0.757 148 G HN 0.655 nan 8.290 nan 0.000 0.560 149 S N -0.745 115.030 115.700 0.125 0.000 2.453 149 S HA 0.297 4.768 4.470 0.000 0.000 0.231 149 S C 2.004 176.647 174.600 0.073 0.000 1.005 149 S CA 1.138 59.388 58.200 0.082 0.000 0.949 149 S CB -0.138 63.104 63.200 0.070 0.000 0.774 149 S HN 1.514 nan 8.310 nan 0.000 0.510 150 G N 0.909 109.765 108.800 0.094 0.000 2.213 150 G HA2 -0.263 3.698 3.960 0.000 0.000 0.226 150 G HA3 -0.263 3.698 3.960 0.000 0.000 0.226 150 G C 0.025 174.988 174.900 0.105 0.000 0.992 150 G CA 0.053 45.196 45.100 0.073 0.000 0.632 150 G HN 0.732 nan 8.290 nan 0.000 0.511 151 K N 0.805 121.300 120.400 0.159 0.000 2.448 151 K HA 0.489 4.809 4.320 0.000 0.000 0.278 151 K C -0.171 176.603 176.600 0.289 0.000 1.009 151 K CA 0.024 56.431 56.287 0.200 0.000 0.995 151 K CB 0.670 33.274 32.500 0.173 0.000 0.917 151 K HN 0.101 nan 8.250 nan 0.000 0.481 152 V N 4.686 124.723 119.914 0.205 0.000 2.656 152 V HA 0.362 4.482 4.120 0.000 0.000 0.307 152 V C -0.872 175.327 176.094 0.174 0.000 1.051 152 V CA -0.949 61.448 62.300 0.161 0.000 0.893 152 V CB 1.993 33.871 31.823 0.092 0.000 0.999 152 V HN 0.537 nan 8.190 nan 0.000 0.426 153 V N 5.902 125.924 119.914 0.181 0.000 2.487 153 V HA 0.557 4.677 4.120 0.000 0.000 0.298 153 V C -0.420 175.727 176.094 0.089 0.000 1.028 153 V CA -0.426 61.968 62.300 0.158 0.000 0.860 153 V CB 1.871 33.838 31.823 0.241 0.000 0.991 153 V HN 0.690 nan 8.190 nan 0.000 0.427 154 I N 4.622 125.228 120.570 0.061 0.000 2.378 154 I HA 0.613 4.783 4.170 0.000 0.000 0.291 154 I C 0.341 176.472 176.117 0.024 0.000 0.992 154 I CA -0.179 61.138 61.300 0.029 0.000 1.154 154 I CB 2.141 40.151 38.000 0.016 0.000 1.315 154 I HN 0.765 nan 8.210 nan 0.000 0.448 155 T N 0.721 115.282 114.554 0.011 0.000 2.926 155 T HA 0.705 5.055 4.350 0.000 0.000 0.289 155 T C 0.699 175.396 174.700 -0.005 0.000 1.054 155 T CA -0.098 62.008 62.100 0.009 0.000 1.015 155 T CB 1.858 70.736 68.868 0.016 0.000 1.167 155 T HN 1.025 nan 8.240 nan 0.000 0.526 156 G N 0.263 109.061 108.800 -0.002 0.000 2.157 156 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 156 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 156 G C -0.031 174.864 174.900 -0.009 0.000 0.979 156 G CA 0.077 45.172 45.100 -0.008 0.000 0.650 156 G HN 0.911 nan 8.290 nan 0.000 0.529 157 L N 0.200 121.420 121.223 -0.005 0.000 2.426 157 L HA 0.337 4.677 4.340 0.000 0.000 0.271 157 L C 1.598 178.467 176.870 -0.001 0.000 1.169 157 L CA -0.226 54.611 54.840 -0.004 0.000 0.836 157 L CB 0.695 42.754 42.059 -0.000 0.000 1.112 157 L HN -0.045 nan 8.230 nan 0.000 0.465 158 K N 1.038 121.436 120.400 -0.003 0.000 2.354 158 K HA 0.177 4.498 4.320 0.000 0.000 0.194 158 K C 0.071 176.672 176.600 0.001 0.000 1.038 158 K CA 0.233 56.520 56.287 -0.000 0.000 1.052 158 K CB 0.734 33.233 32.500 -0.002 0.000 0.861 158 K HN 0.708 nan 8.250 nan 0.000 0.535 159 S N -0.895 114.805 115.700 0.000 0.000 2.552 159 S HA 0.226 4.696 4.470 0.000 0.000 0.272 159 S C 0.550 175.152 174.600 0.002 0.000 1.150 159 S CA -0.769 57.432 58.200 0.002 0.000 0.849 159 S CB 2.198 65.398 63.200 0.001 0.000 1.113 159 S HN -0.031 nan 8.310 nan 0.000 0.458 160 E N 1.246 121.448 120.200 0.004 0.000 2.085 160 E HA -0.190 4.160 4.350 0.000 0.000 0.194 160 E C 1.695 178.297 176.600 0.004 0.000 0.994 160 E CA 1.915 58.318 56.400 0.005 0.000 0.801 160 E CB -0.115 29.588 29.700 0.005 0.000 0.743 160 E HN 0.814 nan 8.360 nan 0.000 0.453 161 E N 0.659 120.860 120.200 0.002 0.000 2.077 161 E HA -0.216 4.134 4.350 0.000 0.000 0.193 161 E C 1.578 178.177 176.600 -0.000 0.000 0.989 161 E CA 1.144 57.545 56.400 0.001 0.000 0.800 161 E CB -0.539 29.162 29.700 0.001 0.000 0.746 161 E HN 0.194 nan 8.360 nan 0.000 0.452 162 D N 1.492 121.891 120.400 -0.002 0.000 2.178 162 D HA -0.047 4.593 4.640 0.000 0.000 0.201 162 D C 1.937 178.234 176.300 -0.006 0.000 0.980 162 D CA 1.684 55.681 54.000 -0.006 0.000 0.842 162 D CB -0.254 40.541 40.800 -0.008 0.000 0.948 162 D HN 0.328 nan 8.370 nan 0.000 0.472 163 A N 0.891 123.710 122.820 -0.001 0.000 1.902 163 A HA -0.202 4.118 4.320 0.000 0.000 0.217 163 A C 2.087 179.674 177.584 0.004 0.000 1.181 163 A CA 1.385 53.423 52.037 0.002 0.000 0.623 163 A CB -0.312 18.692 19.000 0.007 0.000 0.818 163 A HN 0.135 nan 8.150 nan 0.000 0.443 164 K N -0.534 119.868 120.400 0.005 0.000 2.026 164 K HA -0.127 4.193 4.320 0.000 0.000 0.208 164 K C 2.302 178.905 176.600 0.005 0.000 1.048 164 K CA 1.566 57.857 56.287 0.007 0.000 0.929 164 K CB -0.201 32.303 32.500 0.006 0.000 0.713 164 K HN 0.407 nan 8.250 nan 0.000 0.439 165 R N 0.350 120.851 120.500 0.001 0.000 2.096 165 R HA -0.104 4.237 4.340 0.000 0.000 0.235 165 R C 2.397 178.694 176.300 -0.004 0.000 1.127 165 R CA 1.245 57.344 56.100 -0.002 0.000 0.968 165 R CB -0.384 29.912 30.300 -0.006 0.000 0.861 165 R HN 0.192 nan 8.270 nan 0.000 0.440 166 A N 1.441 124.255 122.820 -0.009 0.000 1.877 166 A HA -0.165 4.155 4.320 0.000 0.000 0.216 166 A C 2.122 179.708 177.584 0.003 0.000 1.186 166 A CA 1.100 53.127 52.037 -0.017 0.000 0.620 166 A CB -0.540 18.445 19.000 -0.025 0.000 0.822 166 A HN 0.235 nan 8.150 nan 0.000 0.443 167 L N 0.068 121.298 121.223 0.012 0.000 2.012 167 L HA -0.192 4.148 4.340 0.000 0.000 0.210 167 L C 2.344 179.230 176.870 0.027 0.000 1.073 167 L CA 2.864 57.719 54.840 0.024 0.000 0.748 167 L CB -0.599 41.474 42.059 0.023 0.000 0.891 167 L HN 0.434 nan 8.230 nan 0.000 0.431 168 K N -0.162 120.250 120.400 0.020 0.000 2.074 168 K HA -0.237 4.083 4.320 0.000 0.000 0.209 168 K C 2.114 178.731 176.600 0.029 0.000 1.048 168 K CA 1.976 58.276 56.287 0.021 0.000 0.926 168 K CB -0.177 32.331 32.500 0.014 0.000 0.713 168 K HN 0.313 nan 8.250 nan 0.000 0.444 169 K N -0.048 120.371 120.400 0.030 0.000 2.057 169 K HA -0.040 4.280 4.320 0.000 0.000 0.206 169 K C 2.090 178.746 176.600 0.094 0.000 1.050 169 K CA 1.727 58.043 56.287 0.048 0.000 0.935 169 K CB -0.186 32.330 32.500 0.026 0.000 0.715 169 K HN 0.136 nan 8.250 nan 0.000 0.439 170 I N 1.130 121.763 120.570 0.104 0.000 2.127 170 I HA -0.326 3.844 4.170 0.000 0.000 0.241 170 I C 2.123 178.291 176.117 0.085 0.000 1.075 170 I CA 1.335 62.729 61.300 0.157 0.000 1.334 170 I CB -0.346 37.734 38.000 0.133 0.000 1.040 170 I HN 0.110 nan 8.210 nan 0.000 0.405 171 L N 0.220 121.476 121.223 0.054 0.000 2.043 171 L HA -0.279 4.061 4.340 0.000 0.000 0.212 171 L C 2.190 179.074 176.870 0.024 0.000 1.075 171 L CA 1.383 56.242 54.840 0.031 0.000 0.752 171 L CB -0.833 41.242 42.059 0.025 0.000 0.891 171 L HN 0.296 nan 8.230 nan 0.000 0.432 172 D N -0.736 119.683 120.400 0.031 0.000 2.144 172 D HA -0.135 4.505 4.640 0.000 0.000 0.199 172 D C 2.187 178.499 176.300 0.020 0.000 0.984 172 D CA 1.520 55.535 54.000 0.024 0.000 0.834 172 D CB -0.122 40.695 40.800 0.029 0.000 0.955 172 D HN 0.285 nan 8.370 nan 0.000 0.465 173 T N 0.645 115.219 114.554 0.034 0.000 2.732 173 T HA -0.059 4.292 4.350 0.000 0.000 0.261 173 T C 2.119 176.798 174.700 -0.036 0.000 1.040 173 T CA 0.347 62.452 62.100 0.008 0.000 1.145 173 T CB -0.165 68.725 68.868 0.037 0.000 0.866 173 T HN 0.020 nan 8.240 nan 0.000 0.427 174 I N 1.265 121.814 120.570 -0.035 0.000 2.194 174 I HA -0.177 3.993 4.170 0.000 0.000 0.246 174 I C 2.406 178.502 176.117 -0.035 0.000 1.093 174 I CA 1.438 62.708 61.300 -0.050 0.000 1.355 174 I CB -0.305 37.672 38.000 -0.038 0.000 1.046 174 I HN 0.141 nan 8.210 nan 0.000 0.413 175 K N 0.213 120.603 120.400 -0.018 0.000 2.089 175 K HA -0.260 4.060 4.320 0.000 0.000 0.210 175 K C 1.848 178.438 176.600 -0.017 0.000 1.048 175 K CA 1.890 58.169 56.287 -0.013 0.000 0.926 175 K CB -0.274 32.224 32.500 -0.004 0.000 0.714 175 K HN 0.443 nan 8.250 nan 0.000 0.448 176 E N 0.201 120.390 120.200 -0.020 0.000 2.478 176 E HA -0.036 4.314 4.350 0.000 0.000 0.198 176 E C 0.163 176.745 176.600 -0.030 0.000 1.046 176 E CA 0.074 56.462 56.400 -0.021 0.000 0.870 176 E CB 0.364 30.054 29.700 -0.017 0.000 0.818 176 E HN -0.004 nan 8.360 nan 0.000 0.527 177 V N 0.000 119.891 119.914 -0.039 0.000 2.409 177 V HA 0.000 4.120 4.120 0.000 0.000 0.244 177 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 177 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556