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 2q16_1_B DATA FIRST_RESID 3 DATA SEQUENCE KVVLATGNVG KVRELASLLS DFGLDIVAQT DLGVDSAEET GLTFIENAIL DATA SEQUENCE KARHAAKVTA LPAIADASGL AVDVLGGAPG IYSARYSGED ATDQKNLQKL DATA SEQUENCE LETXKDVPDD QRQARFHCVL VYLRHAEDPT PLVCHGSWPG VITREPAGTG DATA SEQUENCE GFGYDPIFFV PSEGKTAAEL TREEKSAISH RGQALKLLLD ALR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.639 176.600 0.065 0.000 0.988 3 K CA 0.000 56.317 56.287 0.049 0.000 0.838 3 K CB 0.000 32.517 32.500 0.029 0.000 1.064 4 V N 3.348 123.302 119.914 0.068 0.000 2.623 4 V HA 0.362 4.483 4.120 0.001 0.000 0.304 4 V C -0.572 175.544 176.094 0.037 0.000 1.054 4 V CA -0.999 61.345 62.300 0.074 0.000 0.882 4 V CB 1.719 33.636 31.823 0.157 0.000 1.002 4 V HN 0.547 nan 8.190 nan 0.000 0.424 5 V N 6.594 126.512 119.914 0.007 0.000 2.488 5 V HA 0.424 4.544 4.120 0.001 0.000 0.277 5 V C -0.213 175.881 176.094 -0.000 0.000 1.046 5 V CA -0.239 62.059 62.300 -0.005 0.000 0.986 5 V CB 1.248 33.056 31.823 -0.025 0.000 0.989 5 V HN 0.721 nan 8.190 nan 0.000 0.475 6 L N 7.770 128.995 121.223 0.002 0.000 2.312 6 L HA 0.546 4.886 4.340 0.001 0.000 0.287 6 L C 0.903 177.771 176.870 -0.003 0.000 1.091 6 L CA 0.348 55.188 54.840 0.001 0.000 0.846 6 L CB 0.536 42.593 42.059 -0.004 0.000 1.219 6 L HN 0.787 nan 8.230 nan 0.000 0.439 7 A N 3.552 126.373 122.820 0.002 0.000 3.118 7 A HA 0.472 4.793 4.320 0.001 0.000 0.256 7 A C 0.420 178.018 177.584 0.022 0.000 1.667 7 A CA 0.030 52.076 52.037 0.014 0.000 1.338 7 A CB -0.653 18.358 19.000 0.017 0.000 1.127 7 A HN 0.665 nan 8.150 nan 0.000 0.634 8 T N -1.321 113.239 114.554 0.009 0.000 2.916 8 T HA 0.538 4.889 4.350 0.001 0.000 0.305 8 T C 0.729 175.424 174.700 -0.008 0.000 1.119 8 T CA 0.309 62.410 62.100 0.002 0.000 1.008 8 T CB 1.509 70.365 68.868 -0.020 0.000 1.129 8 T HN 0.460 nan 8.240 nan 0.000 0.480 9 G N 2.226 111.022 108.800 -0.007 0.000 3.393 9 G HA2 0.153 4.113 3.960 0.001 0.000 0.255 9 G HA3 0.153 4.113 3.960 0.001 0.000 0.255 9 G C 0.334 175.207 174.900 -0.044 0.000 1.097 9 G CA -0.254 44.837 45.100 -0.016 0.000 0.780 9 G HN 0.608 nan 8.290 nan 0.000 0.540 10 N N 1.308 119.962 118.700 -0.076 0.000 2.462 10 N HA 0.100 4.840 4.740 0.001 0.000 0.242 10 N C 1.209 176.582 175.510 -0.227 0.000 1.010 10 N CA -0.272 52.687 53.050 -0.152 0.000 0.939 10 N CB 1.769 40.151 38.487 -0.175 0.000 1.127 10 N HN -0.128 nan 8.380 nan 0.000 0.509 11 V N 4.352 124.145 119.914 -0.200 0.000 2.490 11 V HA -0.125 3.996 4.120 0.001 0.000 0.250 11 V C 1.949 177.866 176.094 -0.294 0.000 1.061 11 V CA 2.489 64.677 62.300 -0.187 0.000 1.064 11 V CB -0.570 31.185 31.823 -0.114 0.000 0.670 11 V HN 0.785 nan 8.190 nan 0.000 0.461 12 G N -0.807 107.663 108.800 -0.550 0.000 2.408 12 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 12 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 12 G C 1.637 176.063 174.900 -0.790 0.000 1.150 12 G CA 0.763 45.351 45.100 -0.854 0.000 0.776 12 G HN 0.511 nan 8.290 nan 0.000 0.542 13 K N 0.012 119.950 120.400 -0.771 0.000 2.057 13 K HA 0.010 4.331 4.320 0.001 0.000 0.206 13 K C 2.572 179.060 176.600 -0.187 0.000 1.050 13 K CA 0.925 57.012 56.287 -0.334 0.000 0.935 13 K CB -0.290 32.085 32.500 -0.209 0.000 0.715 13 K HN 0.190 nan 8.250 nan 0.000 0.439 14 V N 1.661 121.466 119.914 -0.181 0.000 2.287 14 V HA -0.264 3.857 4.120 0.001 0.000 0.248 14 V C 2.222 178.263 176.094 -0.088 0.000 1.053 14 V CA 1.700 63.935 62.300 -0.109 0.000 1.027 14 V CB -0.500 31.268 31.823 -0.092 0.000 0.646 14 V HN 0.294 nan 8.190 nan 0.000 0.447 15 R N -0.195 120.245 120.500 -0.101 0.000 2.127 15 R HA -0.167 4.174 4.340 0.001 0.000 0.238 15 R C 2.058 178.332 176.300 -0.045 0.000 1.134 15 R CA 1.535 57.599 56.100 -0.060 0.000 0.975 15 R CB -0.213 30.058 30.300 -0.048 0.000 0.865 15 R HN 0.628 nan 8.270 nan 0.000 0.447 16 E N -0.239 119.930 120.200 -0.053 0.000 2.478 16 E HA 0.021 4.372 4.350 0.001 0.000 0.194 16 E C 1.419 177.979 176.600 -0.066 0.000 1.045 16 E CA 0.331 56.704 56.400 -0.045 0.000 0.868 16 E CB 0.421 30.110 29.700 -0.018 0.000 0.885 16 E HN 0.295 nan 8.360 nan 0.000 0.505 17 L N -0.776 120.409 121.223 -0.065 0.000 2.586 17 L HA 0.249 4.589 4.340 0.001 0.000 0.204 17 L C 2.327 179.171 176.870 -0.043 0.000 1.053 17 L CA 0.483 55.285 54.840 -0.063 0.000 0.856 17 L CB -0.164 41.857 42.059 -0.063 0.000 1.192 17 L HN 0.011 nan 8.230 nan 0.000 0.484 18 A N 0.823 123.622 122.820 -0.036 0.000 1.883 18 A HA -0.237 4.083 4.320 0.001 0.000 0.217 18 A C 2.486 180.065 177.584 -0.007 0.000 1.186 18 A CA 2.411 54.436 52.037 -0.019 0.000 0.624 18 A CB -0.755 18.233 19.000 -0.020 0.000 0.822 18 A HN 0.505 nan 8.150 nan 0.000 0.444 19 S N -0.163 115.530 115.700 -0.012 0.000 2.368 19 S HA -0.050 4.420 4.470 0.001 0.000 0.224 19 S C 1.916 176.519 174.600 0.005 0.000 1.029 19 S CA 1.349 59.547 58.200 -0.003 0.000 0.988 19 S CB -0.715 62.481 63.200 -0.008 0.000 0.838 19 S HN 0.425 nan 8.310 nan 0.000 0.462 20 L N 0.734 121.952 121.223 -0.007 0.000 2.056 20 L HA -0.001 4.339 4.340 0.001 0.000 0.207 20 L C 2.649 179.535 176.870 0.027 0.000 1.078 20 L CA 1.062 55.901 54.840 -0.003 0.000 0.749 20 L CB -0.620 41.416 42.059 -0.038 0.000 0.901 20 L HN 0.307 nan 8.230 nan 0.000 0.433 21 L N -1.117 120.113 121.223 0.011 0.000 2.046 21 L HA -0.206 4.134 4.340 0.001 0.000 0.208 21 L C 2.713 179.655 176.870 0.121 0.000 1.077 21 L CA 1.125 55.992 54.840 0.045 0.000 0.747 21 L CB -0.534 41.533 42.059 0.013 0.000 0.896 21 L HN 0.179 nan 8.230 nan 0.000 0.432 22 S N -0.333 115.410 115.700 0.071 0.000 2.356 22 S HA -0.195 4.275 4.470 0.001 0.000 0.223 22 S C 1.559 176.195 174.600 0.061 0.000 1.032 22 S CA 1.430 59.666 58.200 0.060 0.000 1.005 22 S CB -0.363 62.855 63.200 0.029 0.000 0.867 22 S HN 0.430 nan 8.310 nan 0.000 0.449 23 D N 0.905 121.340 120.400 0.058 0.000 2.133 23 D HA -0.142 4.498 4.640 0.001 0.000 0.192 23 D C 1.521 177.863 176.300 0.070 0.000 1.001 23 D CA 0.952 54.982 54.000 0.050 0.000 0.844 23 D CB -0.478 40.350 40.800 0.047 0.000 0.944 23 D HN 0.385 nan 8.370 nan 0.000 0.447 24 F N 0.043 119.972 119.950 -0.034 0.000 2.202 24 F HA -0.064 4.463 4.527 0.000 0.000 0.301 24 F C 1.709 177.488 175.800 -0.035 0.000 1.082 24 F CA 1.998 59.974 58.000 -0.040 0.000 1.313 24 F CB 0.168 39.138 39.000 -0.051 0.000 1.024 24 F HN 0.126 nan 8.300 nan 0.000 0.495 25 G N -0.239 108.547 108.800 -0.023 0.000 2.273 25 G HA2 -0.117 3.843 3.960 0.001 0.000 0.162 25 G HA3 -0.117 3.843 3.960 0.001 0.000 0.162 25 G C -0.053 174.846 174.900 -0.001 0.000 1.006 25 G CA -0.053 44.988 45.100 -0.099 0.000 0.704 25 G HN 0.294 nan 8.290 nan 0.000 0.487 26 L N 1.253 122.540 121.223 0.107 0.000 2.375 26 L HA 0.516 4.856 4.340 0.001 0.000 0.271 26 L C -0.054 176.857 176.870 0.068 0.000 1.107 26 L CA -0.740 54.167 54.840 0.111 0.000 0.806 26 L CB 1.057 43.217 42.059 0.168 0.000 1.146 26 L HN 0.071 nan 8.230 nan 0.000 0.447 27 D N 3.250 123.684 120.400 0.056 0.000 2.411 27 D HA 0.237 4.877 4.640 0.001 0.000 0.225 27 D C -0.476 175.849 176.300 0.042 0.000 1.156 27 D CA -0.311 53.712 54.000 0.038 0.000 0.874 27 D CB 0.468 41.285 40.800 0.028 0.000 1.034 27 D HN 0.093 nan 8.370 nan 0.000 0.502 28 I N 4.406 124.997 120.570 0.035 0.000 2.342 28 I HA 0.227 4.398 4.170 0.001 0.000 0.291 28 I C -0.025 176.101 176.117 0.016 0.000 1.010 28 I CA -0.788 60.531 61.300 0.030 0.000 1.308 28 I CB 1.275 39.291 38.000 0.027 0.000 1.400 28 I HN 0.117 nan 8.210 nan 0.000 0.488 29 V N 5.644 125.565 119.914 0.012 0.000 2.448 29 V HA 0.538 4.658 4.120 0.001 0.000 0.295 29 V C 0.550 176.643 176.094 -0.002 0.000 1.025 29 V CA -1.011 61.291 62.300 0.003 0.000 0.859 29 V CB 1.586 33.410 31.823 0.001 0.000 0.988 29 V HN 0.860 nan 8.190 nan 0.000 0.431 30 A N 3.689 126.505 122.820 -0.007 0.000 2.488 30 A HA 0.269 4.589 4.320 0.001 0.000 0.249 30 A C 1.346 178.924 177.584 -0.009 0.000 1.083 30 A CA 0.212 52.243 52.037 -0.010 0.000 0.768 30 A CB 0.237 19.228 19.000 -0.015 0.000 1.017 30 A HN 1.065 nan 8.150 nan 0.000 0.496 31 Q N 2.338 122.133 119.800 -0.008 0.000 2.181 31 Q HA -0.188 4.152 4.340 0.001 0.000 0.205 31 Q C 1.551 177.548 176.000 -0.005 0.000 0.980 31 Q CA 2.014 57.812 55.803 -0.009 0.000 0.862 31 Q CB -0.671 28.066 28.738 -0.001 0.000 0.905 31 Q HN 0.714 nan 8.270 nan 0.000 0.429 32 T N 0.858 115.412 114.554 -0.001 0.000 2.720 32 T HA -0.179 4.171 4.350 0.001 0.000 0.268 32 T C 0.910 175.609 174.700 -0.002 0.000 1.037 32 T CA 1.804 63.905 62.100 0.001 0.000 1.144 32 T CB -0.492 68.376 68.868 0.001 0.000 0.864 32 T HN 0.410 nan 8.240 nan 0.000 0.444 33 D N 0.782 121.178 120.400 -0.006 0.000 2.203 33 D HA -0.060 4.580 4.640 0.001 0.000 0.199 33 D C 1.533 177.829 176.300 -0.007 0.000 0.997 33 D CA 0.925 54.921 54.000 -0.006 0.000 0.863 33 D CB -0.230 40.566 40.800 -0.006 0.000 0.928 33 D HN 0.422 nan 8.370 nan 0.000 0.458 34 L N -1.142 120.075 121.223 -0.011 0.000 2.653 34 L HA 0.278 4.618 4.340 0.001 0.000 0.231 34 L C 1.339 178.199 176.870 -0.017 0.000 1.153 34 L CA 0.098 54.929 54.840 -0.016 0.000 0.933 34 L CB 0.086 42.131 42.059 -0.023 0.000 1.175 34 L HN 0.123 nan 8.230 nan 0.000 0.473 35 G N 0.362 109.157 108.800 -0.008 0.000 2.143 35 G HA2 -0.252 3.708 3.960 0.001 0.000 0.248 35 G HA3 -0.252 3.708 3.960 0.001 0.000 0.248 35 G C 0.213 175.113 174.900 0.001 0.000 0.991 35 G CA 0.072 45.170 45.100 -0.002 0.000 0.689 35 G HN 0.133 nan 8.290 nan 0.000 0.522 36 V N 2.551 122.461 119.914 -0.006 0.000 2.455 36 V HA 0.427 4.547 4.120 0.001 0.000 0.273 36 V C 0.761 176.901 176.094 0.077 0.000 1.045 36 V CA -0.109 62.190 62.300 -0.003 0.000 0.976 36 V CB 1.027 32.819 31.823 -0.051 0.000 0.993 36 V HN 0.555 nan 8.190 nan 0.000 0.475 37 D N 3.797 124.291 120.400 0.157 0.000 2.411 37 D HA 0.179 4.819 4.640 0.001 0.000 0.251 37 D C 0.152 176.563 176.300 0.184 0.000 1.201 37 D CA -0.609 53.480 54.000 0.148 0.000 0.996 37 D CB 0.654 41.520 40.800 0.109 0.000 1.101 37 D HN 0.380 nan 8.370 nan 0.000 0.504 38 S N -0.517 115.220 115.700 0.062 0.000 2.537 38 S HA 0.457 4.927 4.470 0.001 0.000 0.286 38 S C 0.345 174.844 174.600 -0.169 0.000 1.299 38 S CA -0.512 57.689 58.200 0.001 0.000 1.067 38 S CB 0.403 63.599 63.200 -0.006 0.000 0.864 38 S HN 0.711 nan 8.310 nan 0.000 0.494 39 A N 3.207 125.879 122.820 -0.246 0.000 2.425 39 A HA 0.242 4.562 4.320 0.001 0.000 0.242 39 A C 0.276 177.731 177.584 -0.215 0.000 1.077 39 A CA -0.582 51.175 52.037 -0.466 0.000 0.781 39 A CB 0.019 18.864 19.000 -0.257 0.000 1.020 39 A HN 0.820 nan 8.150 nan 0.000 0.494 40 E N 1.215 121.298 120.200 -0.196 0.000 2.265 40 E HA 0.146 4.497 4.350 0.001 0.000 0.272 40 E C -0.813 175.752 176.600 -0.059 0.000 1.067 40 E CA 0.197 56.541 56.400 -0.093 0.000 0.900 40 E CB 0.393 30.050 29.700 -0.073 0.000 1.017 40 E HN 0.579 nan 8.360 nan 0.000 0.431 41 E N 2.410 122.592 120.200 -0.030 0.000 1.924 41 E HA 0.019 4.369 4.350 0.001 0.000 0.261 41 E C 0.251 176.846 176.600 -0.009 0.000 1.088 41 E CA -0.091 56.299 56.400 -0.017 0.000 0.909 41 E CB 0.272 29.969 29.700 -0.005 0.000 1.112 41 E HN 0.540 nan 8.360 nan 0.000 0.425 42 T N -1.331 113.214 114.554 -0.014 0.000 3.105 42 T HA 0.184 4.535 4.350 0.001 0.000 0.253 42 T C 0.905 175.597 174.700 -0.013 0.000 1.047 42 T CA -0.505 61.592 62.100 -0.004 0.000 0.944 42 T CB 0.595 69.460 68.868 -0.005 0.000 1.016 42 T HN 0.245 nan 8.240 nan 0.000 0.544 43 G N 0.676 109.454 108.800 -0.037 0.000 2.476 43 G HA2 0.560 4.520 3.960 0.001 0.000 0.286 43 G HA3 0.560 4.520 3.960 0.001 0.000 0.286 43 G C 0.280 175.121 174.900 -0.098 0.000 1.177 43 G CA -0.848 44.218 45.100 -0.056 0.000 0.870 43 G HN 0.402 nan 8.290 nan 0.000 0.528 44 L N 0.348 121.512 121.223 -0.098 0.000 2.640 44 L HA 0.246 4.586 4.340 0.001 0.000 0.230 44 L C 1.056 177.795 176.870 -0.218 0.000 1.123 44 L CA 0.148 54.910 54.840 -0.131 0.000 0.900 44 L CB -0.132 41.890 42.059 -0.061 0.000 1.146 44 L HN 0.678 nan 8.230 nan 0.000 0.484 45 T N -6.180 108.243 114.554 -0.219 0.000 2.883 45 T HA 0.383 4.734 4.350 0.001 0.000 0.301 45 T C 0.520 175.079 174.700 -0.236 0.000 1.158 45 T CA -0.612 61.340 62.100 -0.248 0.000 1.007 45 T CB 1.116 69.927 68.868 -0.094 0.000 1.186 45 T HN -0.153 nan 8.240 nan 0.000 0.499 46 F N 0.362 120.262 119.950 -0.083 0.000 2.126 46 F HA 0.055 4.583 4.527 0.001 0.000 0.299 46 F C 2.301 178.090 175.800 -0.017 0.000 1.096 46 F CA 1.111 59.085 58.000 -0.043 0.000 1.255 46 F CB -0.866 38.123 39.000 -0.019 0.000 0.997 46 F HN 0.501 nan 8.300 nan 0.000 0.479 47 I N -0.088 120.579 120.570 0.161 0.000 2.179 47 I HA -0.277 3.893 4.170 0.001 0.000 0.242 47 I C 2.280 178.432 176.117 0.058 0.000 1.088 47 I CA 1.579 62.939 61.300 0.100 0.000 1.357 47 I CB -0.528 37.512 38.000 0.067 0.000 1.051 47 I HN 0.154 nan 8.210 nan 0.000 0.409 48 E N 0.788 121.001 120.200 0.022 0.000 2.077 48 E HA -0.215 4.135 4.350 0.001 0.000 0.193 48 E C 1.898 178.502 176.600 0.006 0.000 0.989 48 E CA 1.552 57.955 56.400 0.004 0.000 0.800 48 E CB -0.222 29.467 29.700 -0.019 0.000 0.746 48 E HN 0.538 nan 8.360 nan 0.000 0.452 49 N N 0.448 119.148 118.700 0.000 0.000 2.120 49 N HA -0.152 4.588 4.740 0.001 0.000 0.188 49 N C 1.842 177.378 175.510 0.042 0.000 1.024 49 N CA 0.890 53.946 53.050 0.010 0.000 0.852 49 N CB -0.101 38.381 38.487 -0.008 0.000 1.003 49 N HN 0.102 nan 8.380 nan 0.000 0.424 50 A N 1.234 124.096 122.820 0.070 0.000 1.908 50 A HA -0.137 4.184 4.320 0.001 0.000 0.218 50 A C 2.125 179.735 177.584 0.043 0.000 1.181 50 A CA 1.126 53.204 52.037 0.069 0.000 0.627 50 A CB -0.709 18.343 19.000 0.088 0.000 0.818 50 A HN 0.207 nan 8.150 nan 0.000 0.445 51 I N -0.331 120.260 120.570 0.035 0.000 2.179 51 I HA -0.274 3.896 4.170 0.001 0.000 0.242 51 I C 2.389 178.516 176.117 0.018 0.000 1.088 51 I CA 1.202 62.513 61.300 0.018 0.000 1.357 51 I CB -0.415 37.592 38.000 0.012 0.000 1.051 51 I HN 0.295 nan 8.210 nan 0.000 0.409 52 L N 0.456 121.693 121.223 0.022 0.000 2.042 52 L HA -0.243 4.097 4.340 0.001 0.000 0.210 52 L C 2.584 179.486 176.870 0.053 0.000 1.076 52 L CA 1.616 56.472 54.840 0.028 0.000 0.749 52 L CB -0.615 41.451 42.059 0.011 0.000 0.893 52 L HN 0.210 nan 8.230 nan 0.000 0.432 53 K N -0.092 120.338 120.400 0.050 0.000 2.057 53 K HA -0.096 4.224 4.320 0.001 0.000 0.206 53 K C 2.278 178.925 176.600 0.077 0.000 1.050 53 K CA 1.244 57.576 56.287 0.076 0.000 0.935 53 K CB -0.239 32.296 32.500 0.058 0.000 0.715 53 K HN 0.269 nan 8.250 nan 0.000 0.439 54 A N 1.707 124.548 122.820 0.035 0.000 1.902 54 A HA -0.194 4.126 4.320 0.001 0.000 0.217 54 A C 2.129 179.705 177.584 -0.013 0.000 1.181 54 A CA 1.485 53.520 52.037 -0.004 0.000 0.623 54 A CB -0.469 18.512 19.000 -0.031 0.000 0.818 54 A HN 0.222 nan 8.150 nan 0.000 0.443 55 R N -1.381 119.123 120.500 0.007 0.000 2.081 55 R HA -0.227 4.113 4.340 0.001 0.000 0.235 55 R C 2.205 178.526 176.300 0.034 0.000 1.131 55 R CA 1.971 58.075 56.100 0.006 0.000 0.960 55 R CB -0.501 29.809 30.300 0.016 0.000 0.856 55 R HN 0.724 nan 8.270 nan 0.000 0.436 56 H N 0.055 119.116 119.070 -0.016 0.000 2.319 56 H HA -0.085 4.472 4.556 0.001 0.000 0.297 56 H C 1.651 176.972 175.328 -0.012 0.000 1.097 56 H CA 2.354 58.396 56.048 -0.010 0.000 1.285 56 H CB -0.237 29.522 29.762 -0.005 0.000 1.368 56 H HN 0.363 nan 8.280 nan 0.000 0.495 57 A N 0.551 123.294 122.820 -0.129 0.000 1.929 57 A HA 0.081 4.401 4.320 0.001 0.000 0.216 57 A C 2.617 180.120 177.584 -0.135 0.000 1.176 57 A CA 1.406 53.340 52.037 -0.172 0.000 0.628 57 A CB -1.178 17.781 19.000 -0.068 0.000 0.816 57 A HN 0.612 nan 8.150 nan 0.000 0.444 58 A N -0.050 122.714 122.820 -0.094 0.000 1.933 58 A HA -0.146 4.174 4.320 0.001 0.000 0.218 58 A C 2.095 179.640 177.584 -0.065 0.000 1.175 58 A CA 1.792 53.784 52.037 -0.075 0.000 0.628 58 A CB -0.399 18.558 19.000 -0.071 0.000 0.814 58 A HN 0.532 nan 8.150 nan 0.000 0.444 59 K N -0.492 119.864 120.400 -0.074 0.000 2.009 59 K HA -0.102 4.218 4.320 0.001 0.000 0.210 59 K C 1.904 178.454 176.600 -0.083 0.000 1.049 59 K CA 1.612 57.863 56.287 -0.061 0.000 0.929 59 K CB -0.413 32.060 32.500 -0.045 0.000 0.714 59 K HN 0.301 nan 8.250 nan 0.000 0.440 60 V N 1.104 120.929 119.914 -0.150 0.000 2.343 60 V HA -0.228 3.893 4.120 0.001 0.000 0.247 60 V C 2.401 178.442 176.094 -0.087 0.000 1.051 60 V CA 2.346 64.562 62.300 -0.139 0.000 1.036 60 V CB -0.651 31.038 31.823 -0.223 0.000 0.654 60 V HN 0.595 nan 8.190 nan 0.000 0.451 61 T N -3.509 110.994 114.554 -0.084 0.000 3.014 61 T HA 0.423 4.774 4.350 0.001 0.000 0.250 61 T C 1.295 175.973 174.700 -0.038 0.000 1.060 61 T CA 0.852 62.919 62.100 -0.056 0.000 1.040 61 T CB 0.501 69.337 68.868 -0.054 0.000 0.971 61 T HN 1.170 nan 8.240 nan 0.000 0.497 62 A N 0.546 123.344 122.820 -0.037 0.000 2.861 62 A HA -0.089 4.232 4.320 0.001 0.000 0.261 62 A C 0.216 177.791 177.584 -0.015 0.000 1.351 62 A CA 1.056 53.081 52.037 -0.021 0.000 0.904 62 A CB -2.661 16.329 19.000 -0.018 0.000 1.076 62 A HN 0.654 nan 8.150 nan 0.000 0.729 63 L N -0.052 121.156 121.223 -0.025 0.000 2.334 63 L HA 0.561 4.901 4.340 0.001 0.000 0.272 63 L C -1.893 174.948 176.870 -0.048 0.000 1.020 63 L CA -2.739 52.089 54.840 -0.021 0.000 0.812 63 L CB 1.085 43.134 42.059 -0.017 0.000 1.264 63 L HN 0.034 nan 8.230 nan 0.000 0.439 64 P HA 0.103 nan 4.420 nan 0.000 0.268 64 P C -1.160 176.022 177.300 -0.195 0.000 1.208 64 P CA -0.131 62.852 63.100 -0.195 0.000 0.777 64 P CB 0.739 32.331 31.700 -0.180 0.000 0.875 65 A N 2.759 125.396 122.820 -0.305 0.000 2.414 65 A HA 0.729 5.049 4.320 0.001 0.000 0.306 65 A C -0.763 176.728 177.584 -0.155 0.000 1.054 65 A CA -0.751 51.187 52.037 -0.166 0.000 0.724 65 A CB 1.016 19.947 19.000 -0.117 0.000 1.267 65 A HN 0.424 nan 8.150 nan 0.000 0.418 66 I N 1.446 122.002 120.570 -0.022 0.000 2.433 66 I HA 0.635 4.806 4.170 0.001 0.000 0.292 66 I C 0.411 176.537 176.117 0.015 0.000 1.001 66 I CA -0.260 61.060 61.300 0.034 0.000 1.119 66 I CB 2.009 40.064 38.000 0.092 0.000 1.289 66 I HN 0.791 nan 8.210 nan 0.000 0.438 67 A N 4.597 127.428 122.820 0.019 0.000 2.430 67 A HA 0.715 5.035 4.320 0.001 0.000 0.300 67 A C -1.527 176.075 177.584 0.031 0.000 1.124 67 A CA -0.497 51.554 52.037 0.025 0.000 0.766 67 A CB 1.767 20.786 19.000 0.031 0.000 1.328 67 A HN 0.656 nan 8.150 nan 0.000 0.424 68 D N 0.456 120.879 120.400 0.038 0.000 2.593 68 D HA 0.575 5.216 4.640 0.001 0.000 0.251 68 D C -0.837 175.519 176.300 0.093 0.000 1.140 68 D CA -0.057 53.973 54.000 0.048 0.000 0.855 68 D CB 1.857 42.671 40.800 0.022 0.000 1.267 68 D HN 0.720 nan 8.370 nan 0.000 0.532 69 A N 2.744 125.643 122.820 0.132 0.000 2.303 69 A HA 0.707 5.028 4.320 0.001 0.000 0.320 69 A C -0.398 177.337 177.584 0.252 0.000 1.192 69 A CA -0.389 51.785 52.037 0.228 0.000 0.821 69 A CB 0.814 19.981 19.000 0.279 0.000 1.188 69 A HN 0.604 nan 8.150 nan 0.000 0.492 70 S N 0.877 116.755 115.700 0.297 0.000 2.671 70 S HA 0.985 5.455 4.470 0.001 0.000 0.277 70 S C -0.193 174.621 174.600 0.358 0.000 1.165 70 S CA -0.275 58.019 58.200 0.158 0.000 0.822 70 S CB 1.481 64.807 63.200 0.210 0.000 1.150 70 S HN 2.252 nan 8.310 nan 0.000 0.479 71 G N -0.701 108.246 108.800 0.245 0.000 2.349 71 G HA2 0.488 4.449 3.960 0.001 0.000 0.294 71 G HA3 0.488 4.449 3.960 0.001 0.000 0.294 71 G C -2.539 172.495 174.900 0.224 0.000 1.380 71 G CA -0.663 44.658 45.100 0.369 0.000 0.811 71 G HN 1.080 nan 8.290 nan 0.000 0.519 72 L N 0.837 122.065 121.223 0.008 0.000 2.313 72 L HA 0.874 5.214 4.340 0.001 0.000 0.283 72 L C 0.290 177.028 176.870 -0.220 0.000 1.013 72 L CA -0.683 53.932 54.840 -0.375 0.000 0.816 72 L CB 1.231 42.788 42.059 -0.838 0.000 1.236 72 L HN 1.177 nan 8.230 nan 0.000 0.419 73 A N 5.436 128.184 122.820 -0.119 0.000 2.271 73 A HA 0.716 5.037 4.320 0.001 0.000 0.317 73 A C -1.051 176.468 177.584 -0.108 0.000 1.245 73 A CA -0.533 51.483 52.037 -0.034 0.000 0.857 73 A CB 0.900 19.992 19.000 0.154 0.000 1.175 73 A HN 0.503 nan 8.150 nan 0.000 0.512 74 V N 3.408 123.243 119.914 -0.131 0.000 2.370 74 V HA 0.176 4.297 4.120 0.001 0.000 0.279 74 V C 0.331 176.383 176.094 -0.070 0.000 1.029 74 V CA -0.419 61.808 62.300 -0.123 0.000 0.870 74 V CB 1.268 32.998 31.823 -0.155 0.000 0.984 74 V HN 0.950 nan 8.190 nan 0.000 0.451 75 D N 3.075 123.441 120.400 -0.056 0.000 2.123 75 D HA -0.153 4.488 4.640 0.001 0.000 0.196 75 D C 1.995 178.277 176.300 -0.030 0.000 0.992 75 D CA 1.144 55.124 54.000 -0.033 0.000 0.833 75 D CB 0.053 40.834 40.800 -0.031 0.000 0.954 75 D HN 0.372 nan 8.370 nan 0.000 0.455 76 V N 0.517 120.409 119.914 -0.037 0.000 2.759 76 V HA -0.109 4.011 4.120 0.001 0.000 0.256 76 V C 1.626 177.709 176.094 -0.019 0.000 1.080 76 V CA 1.029 63.313 62.300 -0.027 0.000 1.101 76 V CB -0.198 31.608 31.823 -0.029 0.000 0.698 76 V HN 0.194 nan 8.190 nan 0.000 0.477 77 L N 0.305 121.512 121.223 -0.027 0.000 2.653 77 L HA 0.390 4.730 4.340 0.001 0.000 0.231 77 L C 1.596 178.459 176.870 -0.012 0.000 1.153 77 L CA 0.622 55.451 54.840 -0.018 0.000 0.933 77 L CB -0.542 41.494 42.059 -0.039 0.000 1.175 77 L HN 0.474 nan 8.230 nan 0.000 0.473 78 G N 0.538 109.331 108.800 -0.011 0.000 2.198 78 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 78 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 78 G C 0.942 175.841 174.900 -0.002 0.000 1.025 78 G CA 0.406 45.504 45.100 -0.004 0.000 0.769 78 G HN 0.691 nan 8.290 nan 0.000 0.507 79 G N -2.249 106.544 108.800 -0.011 0.000 2.179 79 G HA2 0.242 4.202 3.960 0.001 0.000 0.220 79 G HA3 0.242 4.202 3.960 0.001 0.000 0.220 79 G C 0.839 175.728 174.900 -0.019 0.000 0.990 79 G CA 1.058 46.156 45.100 -0.004 0.000 0.646 79 G HN 2.251 nan 8.290 nan 0.000 0.517 80 A N 0.793 123.593 122.820 -0.033 0.000 2.366 80 A HA 0.708 5.028 4.320 0.001 0.000 0.249 80 A C -0.159 177.307 177.584 -0.196 0.000 1.084 80 A CA -0.288 51.716 52.037 -0.056 0.000 0.794 80 A CB 0.679 19.672 19.000 -0.012 0.000 1.034 80 A HN 0.106 nan 8.150 nan 0.000 0.491 81 P HA 0.079 nan 4.420 nan 0.000 0.231 81 P C 1.166 178.474 177.300 0.014 0.000 1.168 81 P CA 1.289 64.291 63.100 -0.164 0.000 0.779 81 P CB -0.056 31.428 31.700 -0.359 0.000 0.844 82 G N 2.178 110.973 108.800 -0.007 0.000 2.591 82 G HA2 -0.368 3.593 3.960 0.001 0.000 0.298 82 G HA3 -0.368 3.593 3.960 0.001 0.000 0.298 82 G C 0.929 175.825 174.900 -0.006 0.000 1.195 82 G CA 0.549 45.691 45.100 0.070 0.000 0.989 82 G HN 0.402 nan 8.290 nan 0.000 0.551 83 I N -2.026 118.258 120.570 -0.477 0.000 3.176 83 I HA 0.262 4.433 4.170 0.001 0.000 0.275 83 I C 1.667 177.442 176.117 -0.569 0.000 1.298 83 I CA 1.175 62.015 61.300 -0.766 0.000 1.445 83 I CB -0.188 37.140 38.000 -1.121 0.000 1.075 83 I HN 0.340 nan 8.210 nan 0.000 0.482 84 Y N 0.790 121.085 120.300 -0.009 0.000 2.683 84 Y HA 0.354 4.905 4.550 0.001 0.000 0.297 84 Y C 2.195 178.189 175.900 0.158 0.000 1.147 84 Y CA -0.373 57.770 58.100 0.072 0.000 1.274 84 Y CB -0.348 38.155 38.460 0.072 0.000 1.143 84 Y HN 0.080 nan 8.280 nan 0.000 0.527 85 S N 0.527 116.368 115.700 0.233 0.000 2.368 85 S HA -0.205 4.266 4.470 0.001 0.000 0.224 85 S C 2.361 177.215 174.600 0.424 0.000 1.029 85 S CA 1.293 59.674 58.200 0.302 0.000 0.988 85 S CB -0.230 63.141 63.200 0.285 0.000 0.838 85 S HN 0.627 nan 8.310 nan 0.000 0.462 86 A N 1.328 124.343 122.820 0.326 0.000 1.969 86 A HA -0.005 4.316 4.320 0.001 0.000 0.218 86 A C 1.834 179.563 177.584 0.243 0.000 1.169 86 A CA 1.002 53.203 52.037 0.273 0.000 0.635 86 A CB -0.186 18.939 19.000 0.209 0.000 0.810 86 A HN 0.423 nan 8.150 nan 0.000 0.445 87 R N -2.083 118.574 120.500 0.261 0.000 2.586 87 R HA 0.178 4.519 4.340 0.001 0.000 0.336 87 R C 0.983 177.432 176.300 0.248 0.000 1.060 87 R CA -0.304 55.923 56.100 0.212 0.000 1.079 87 R CB -0.120 30.284 30.300 0.172 0.000 1.317 87 R HN 0.541 nan 8.270 nan 0.000 0.568 88 Y N 1.877 122.288 120.300 0.186 0.000 2.151 88 Y HA -0.274 4.276 4.550 0.001 0.000 0.284 88 Y C 2.005 177.972 175.900 0.112 0.000 1.166 88 Y CA 1.979 60.182 58.100 0.171 0.000 1.163 88 Y CB 0.014 38.625 38.460 0.252 0.000 0.974 88 Y HN 0.058 nan 8.280 nan 0.000 0.511 89 S N -0.269 115.410 115.700 -0.035 0.000 2.634 89 S HA 0.537 5.008 4.470 0.001 0.000 0.221 89 S C 0.809 175.372 174.600 -0.063 0.000 0.952 89 S CA 0.174 58.287 58.200 -0.145 0.000 0.930 89 S CB -0.516 62.637 63.200 -0.078 0.000 0.780 89 S HN 0.908 nan 8.310 nan 0.000 0.498 90 G N 1.315 110.107 108.800 -0.014 0.000 2.409 90 G HA2 -0.057 3.903 3.960 0.001 0.000 0.421 90 G HA3 -0.057 3.903 3.960 0.001 0.000 0.421 90 G C -0.486 174.430 174.900 0.027 0.000 1.259 90 G CA -0.256 44.843 45.100 -0.002 0.000 1.011 90 G HN 0.114 nan 8.290 nan 0.000 0.497 91 E N 0.943 121.155 120.200 0.020 0.000 2.451 91 E HA 0.175 4.525 4.350 0.001 0.000 0.194 91 E C 1.726 178.339 176.600 0.021 0.000 1.027 91 E CA 0.825 57.242 56.400 0.028 0.000 0.914 91 E CB -0.149 29.569 29.700 0.029 0.000 1.054 91 E HN 0.526 nan 8.360 nan 0.000 0.461 92 D N -0.896 119.512 120.400 0.014 0.000 2.363 92 D HA -0.029 4.611 4.640 0.001 0.000 0.220 92 D C 0.489 176.801 176.300 0.020 0.000 0.994 92 D CA 0.008 54.016 54.000 0.013 0.000 0.890 92 D CB -0.068 40.734 40.800 0.004 0.000 0.906 92 D HN 0.084 nan 8.370 nan 0.000 0.530 93 A N 1.207 124.046 122.820 0.032 0.000 2.511 93 A HA 0.399 4.720 4.320 0.001 0.000 0.242 93 A C 0.729 178.337 177.584 0.040 0.000 1.069 93 A CA 0.232 52.295 52.037 0.043 0.000 0.763 93 A CB 0.073 19.118 19.000 0.076 0.000 1.001 93 A HN 0.373 nan 8.150 nan 0.000 0.498 94 T N -0.914 113.658 114.554 0.031 0.000 2.887 94 T HA 0.486 4.836 4.350 0.001 0.000 0.292 94 T C 0.141 174.842 174.700 0.002 0.000 1.087 94 T CA -0.469 61.645 62.100 0.024 0.000 1.009 94 T CB 1.313 70.192 68.868 0.018 0.000 1.203 94 T HN 0.388 nan 8.240 nan 0.000 0.518 95 D N 0.056 120.453 120.400 -0.006 0.000 2.149 95 D HA -0.108 4.532 4.640 0.001 0.000 0.198 95 D C 1.887 178.132 176.300 -0.092 0.000 0.990 95 D CA 1.459 55.415 54.000 -0.073 0.000 0.839 95 D CB -0.141 40.654 40.800 -0.009 0.000 0.948 95 D HN 0.635 nan 8.370 nan 0.000 0.460 96 Q N 0.799 120.584 119.800 -0.025 0.000 2.046 96 Q HA -0.119 4.222 4.340 0.001 0.000 0.200 96 Q C 1.918 177.922 176.000 0.006 0.000 0.975 96 Q CA 1.612 57.412 55.803 -0.005 0.000 0.836 96 Q CB -0.109 28.637 28.738 0.013 0.000 0.896 96 Q HN 0.066 nan 8.270 nan 0.000 0.428 97 K N -0.101 120.305 120.400 0.010 0.000 2.097 97 K HA -0.110 4.211 4.320 0.001 0.000 0.206 97 K C 1.614 178.243 176.600 0.049 0.000 1.049 97 K CA 1.608 57.908 56.287 0.022 0.000 0.933 97 K CB -0.164 32.345 32.500 0.015 0.000 0.717 97 K HN 0.203 nan 8.250 nan 0.000 0.442 98 N N 0.567 119.296 118.700 0.048 0.000 2.084 98 N HA -0.130 4.610 4.740 0.001 0.000 0.190 98 N C 1.687 177.348 175.510 0.251 0.000 1.030 98 N CA 1.689 54.839 53.050 0.165 0.000 0.849 98 N CB -0.365 38.139 38.487 0.028 0.000 1.012 98 N HN 0.359 nan 8.380 nan 0.000 0.423 99 L N -0.035 121.209 121.223 0.035 0.000 2.156 99 L HA 0.068 4.408 4.340 0.001 0.000 0.208 99 L C 1.874 178.855 176.870 0.186 0.000 1.095 99 L CA 1.504 56.446 54.840 0.170 0.000 0.770 99 L CB -0.828 41.273 42.059 0.070 0.000 0.914 99 L HN -0.083 nan 8.230 nan 0.000 0.439 100 Q N 0.983 120.855 119.800 0.120 0.000 2.119 100 Q HA -0.191 4.149 4.340 0.001 0.000 0.201 100 Q C 2.269 178.340 176.000 0.119 0.000 0.972 100 Q CA 1.744 57.607 55.803 0.099 0.000 0.847 100 Q CB -0.285 28.489 28.738 0.059 0.000 0.903 100 Q HN 0.735 nan 8.270 nan 0.000 0.433 101 K N 0.427 120.911 120.400 0.141 0.000 2.097 101 K HA -0.163 4.157 4.320 0.001 0.000 0.206 101 K C 2.085 178.851 176.600 0.276 0.000 1.049 101 K CA 0.747 57.108 56.287 0.123 0.000 0.933 101 K CB -0.068 32.408 32.500 -0.039 0.000 0.717 101 K HN 0.059 nan 8.250 nan 0.000 0.442 102 L N 1.616 123.096 121.223 0.429 0.000 1.988 102 L HA -0.150 4.191 4.340 0.001 0.000 0.207 102 L C 1.795 178.772 176.870 0.178 0.000 1.071 102 L CA 1.448 56.506 54.840 0.363 0.000 0.744 102 L CB -0.521 41.716 42.059 0.297 0.000 0.893 102 L HN 0.286 nan 8.230 nan 0.000 0.433 103 L N -0.758 120.548 121.223 0.138 0.000 2.402 103 L HA -0.466 3.874 4.340 0.001 0.000 0.240 103 L C 2.505 179.421 176.870 0.077 0.000 1.135 103 L CA 2.280 57.177 54.840 0.095 0.000 0.830 103 L CB -1.509 40.602 42.059 0.087 0.000 0.988 103 L HN 0.405 nan 8.230 nan 0.000 0.428 104 E N -0.313 119.938 120.200 0.085 0.000 2.072 104 E HA -0.069 4.281 4.350 0.001 0.000 0.191 104 E C 1.019 177.656 176.600 0.061 0.000 0.985 104 E CA 1.194 57.630 56.400 0.059 0.000 0.801 104 E CB -0.097 29.631 29.700 0.046 0.000 0.750 104 E HN 0.488 nan 8.360 nan 0.000 0.452 108 D N 1.820 122.221 120.400 0.001 0.000 2.395 108 D HA 0.164 4.804 4.640 0.001 0.000 0.213 108 D C -0.262 176.032 176.300 -0.010 0.000 1.110 108 D CA 0.090 54.087 54.000 -0.004 0.000 0.835 108 D CB 1.219 42.018 40.800 -0.002 0.000 0.965 108 D HN 0.010 nan 8.370 nan 0.000 0.505 109 V N 3.175 123.082 119.914 -0.012 0.000 2.488 109 V HA 0.150 4.270 4.120 0.001 0.000 0.277 109 V C -1.912 174.165 176.094 -0.028 0.000 1.046 109 V CA -1.295 60.993 62.300 -0.019 0.000 0.986 109 V CB 0.898 32.708 31.823 -0.022 0.000 0.989 109 V HN -0.068 nan 8.190 nan 0.000 0.475 110 P HA 0.099 nan 4.420 nan 0.000 0.267 110 P C 0.465 177.736 177.300 -0.048 0.000 1.200 110 P CA -0.177 62.901 63.100 -0.036 0.000 0.772 110 P CB 0.530 32.210 31.700 -0.032 0.000 0.855 111 D N 1.191 121.557 120.400 -0.056 0.000 2.239 111 D HA -0.190 4.450 4.640 0.001 0.000 0.202 111 D C 0.810 177.060 176.300 -0.083 0.000 0.993 111 D CA 1.661 55.615 54.000 -0.076 0.000 0.874 111 D CB -0.394 40.357 40.800 -0.082 0.000 0.922 111 D HN 0.614 nan 8.370 nan 0.000 0.464 112 D N -0.964 119.395 120.400 -0.067 0.000 2.339 112 D HA -0.016 4.625 4.640 0.001 0.000 0.217 112 D C 0.867 177.132 176.300 -0.059 0.000 1.050 112 D CA 0.148 54.109 54.000 -0.065 0.000 0.856 112 D CB -0.134 40.635 40.800 -0.052 0.000 0.922 112 D HN 0.088 nan 8.370 nan 0.000 0.518 113 Q N 0.074 119.840 119.800 -0.057 0.000 2.165 113 Q HA 0.295 4.635 4.340 0.001 0.000 0.245 113 Q C 0.319 176.283 176.000 -0.060 0.000 0.841 113 Q CA -0.211 55.561 55.803 -0.051 0.000 1.078 113 Q CB 0.684 29.398 28.738 -0.039 0.000 1.169 113 Q HN 0.212 nan 8.270 nan 0.000 0.475 114 R N 0.254 120.708 120.500 -0.077 0.000 2.552 114 R HA 0.134 4.474 4.340 0.001 0.000 0.314 114 R C -0.361 175.872 176.300 -0.112 0.000 1.041 114 R CA -0.195 55.852 56.100 -0.089 0.000 1.076 114 R CB 0.375 30.618 30.300 -0.095 0.000 1.290 114 R HN 0.136 nan 8.270 nan 0.000 0.563 115 Q N 1.007 120.746 119.800 -0.102 0.000 2.315 115 Q HA 0.279 4.620 4.340 0.001 0.000 0.289 115 Q C -0.271 175.660 176.000 -0.115 0.000 1.044 115 Q CA 0.437 56.172 55.803 -0.114 0.000 0.920 115 Q CB 1.058 29.747 28.738 -0.082 0.000 1.214 115 Q HN 0.335 nan 8.270 nan 0.000 0.392 116 A N 2.461 125.197 122.820 -0.139 0.000 2.593 116 A HA 0.865 5.186 4.320 0.001 0.000 0.290 116 A C -1.373 176.173 177.584 -0.064 0.000 1.126 116 A CA -0.775 51.194 52.037 -0.113 0.000 0.695 116 A CB 1.885 20.801 19.000 -0.140 0.000 1.290 116 A HN 0.626 nan 8.150 nan 0.000 0.414 117 R N 0.461 120.894 120.500 -0.111 0.000 2.522 117 R HA 0.561 4.901 4.340 0.001 0.000 0.283 117 R C -2.051 174.027 176.300 -0.370 0.000 1.074 117 R CA -0.481 55.525 56.100 -0.156 0.000 0.925 117 R CB 0.933 31.131 30.300 -0.170 0.000 1.205 117 R HN 0.546 nan 8.270 nan 0.000 0.436 118 F N 3.315 123.010 119.950 -0.426 0.000 2.399 118 F HA 0.355 4.882 4.527 0.001 0.000 0.342 118 F C 0.691 176.103 175.800 -0.646 0.000 1.106 118 F CA 0.345 57.942 58.000 -0.671 0.000 1.196 118 F CB 0.850 39.117 39.000 -1.221 0.000 1.163 118 F HN 0.310 nan 8.300 nan 0.000 0.547 119 H N 1.402 120.369 119.070 -0.172 0.000 2.622 119 H HA 0.471 5.028 4.556 0.001 0.000 0.363 119 H C -1.037 174.182 175.328 -0.182 0.000 1.151 119 H CA -0.663 55.232 56.048 -0.255 0.000 1.184 119 H CB 2.153 31.529 29.762 -0.643 0.000 1.643 119 H HN 0.656 nan 8.280 nan 0.000 0.531 120 C N 3.402 122.734 119.300 0.053 0.000 2.535 120 C HA 0.544 5.004 4.460 0.001 0.000 0.319 120 C C -0.987 174.019 174.990 0.027 0.000 1.171 120 C CA -0.324 58.716 59.018 0.038 0.000 1.394 120 C CB 0.150 27.896 27.740 0.011 0.000 1.990 120 C HN 0.576 nan 8.230 nan 0.000 0.466 121 V N 7.207 127.142 119.914 0.036 0.000 2.448 121 V HA 0.507 4.627 4.120 0.001 0.000 0.295 121 V C -0.268 175.866 176.094 0.066 0.000 1.025 121 V CA -0.373 61.984 62.300 0.095 0.000 0.859 121 V CB 1.572 33.479 31.823 0.140 0.000 0.988 121 V HN 0.788 nan 8.190 nan 0.000 0.431 122 L N 5.181 126.430 121.223 0.044 0.000 2.317 122 L HA 0.734 5.074 4.340 0.001 0.000 0.281 122 L C -0.740 176.156 176.870 0.042 0.000 1.024 122 L CA -0.764 54.090 54.840 0.024 0.000 0.810 122 L CB 2.082 44.130 42.059 -0.018 0.000 1.240 122 L HN 0.348 nan 8.230 nan 0.000 0.427 123 V N 2.632 122.576 119.914 0.050 0.000 2.656 123 V HA 0.357 4.477 4.120 0.001 0.000 0.307 123 V C -1.356 174.793 176.094 0.093 0.000 1.051 123 V CA -0.710 61.627 62.300 0.061 0.000 0.893 123 V CB 2.277 34.124 31.823 0.040 0.000 0.999 123 V HN 0.519 nan 8.190 nan 0.000 0.426 124 Y N 5.065 125.347 120.300 -0.030 0.000 2.331 124 Y HA 0.748 5.298 4.550 0.001 0.000 0.334 124 Y C -1.219 174.659 175.900 -0.038 0.000 0.960 124 Y CA -0.772 57.307 58.100 -0.034 0.000 1.130 124 Y CB 1.499 39.934 38.460 -0.042 0.000 1.164 124 Y HN 0.520 nan 8.280 nan 0.000 0.458 125 L N 7.206 128.124 121.223 -0.510 0.000 2.313 125 L HA 0.520 4.860 4.340 0.001 0.000 0.283 125 L C 1.021 177.520 176.870 -0.618 0.000 1.013 125 L CA -0.086 54.501 54.840 -0.421 0.000 0.816 125 L CB 1.722 43.625 42.059 -0.260 0.000 1.236 125 L HN 0.719 nan 8.230 nan 0.000 0.419 126 R N 1.590 121.845 120.500 -0.408 0.000 2.090 126 R HA 0.051 4.392 4.340 0.001 0.000 0.228 126 R C -0.087 176.203 176.300 -0.018 0.000 1.110 126 R CA 0.989 56.981 56.100 -0.180 0.000 0.973 126 R CB 0.039 30.377 30.300 0.064 0.000 0.869 126 R HN 0.684 nan 8.270 nan 0.000 0.440 127 H N -4.597 114.409 119.070 -0.107 0.000 2.990 127 H HA 0.371 4.927 4.556 0.000 0.000 0.343 127 H C 0.252 175.537 175.328 -0.072 0.000 1.270 127 H CA -0.318 55.683 56.048 -0.078 0.000 1.118 127 H CB 1.085 30.822 29.762 -0.042 0.000 1.861 127 H HN -0.076 nan 8.280 nan 0.000 0.544 128 A N 0.499 123.344 122.820 0.042 0.000 1.940 128 A HA -0.203 4.118 4.320 0.001 0.000 0.219 128 A C 1.067 178.634 177.584 -0.027 0.000 1.176 128 A CA 2.076 54.106 52.037 -0.011 0.000 0.631 128 A CB -0.633 18.374 19.000 0.013 0.000 0.814 128 A HN 0.710 nan 8.150 nan 0.000 0.446 129 E N 0.359 120.576 120.200 0.028 0.000 2.496 129 E HA 0.129 4.480 4.350 0.001 0.000 0.200 129 E C -0.399 176.163 176.600 -0.064 0.000 1.016 129 E CA -0.237 56.176 56.400 0.022 0.000 0.962 129 E CB 0.061 29.813 29.700 0.087 0.000 1.071 129 E HN 0.435 nan 8.360 nan 0.000 0.457 130 D N 2.409 122.586 120.400 -0.372 0.000 2.479 130 D HA -0.062 4.578 4.640 0.001 0.000 0.257 130 D C -1.194 175.006 176.300 -0.166 0.000 1.230 130 D CA -1.272 52.425 54.000 -0.504 0.000 0.912 130 D CB 1.004 41.443 40.800 -0.601 0.000 1.130 130 D HN 0.035 nan 8.370 nan 0.000 0.515 131 P HA -0.014 nan 4.420 nan 0.000 0.236 131 P C 0.013 177.302 177.300 -0.018 0.000 1.177 131 P CA 0.534 63.621 63.100 -0.022 0.000 0.773 131 P CB 0.141 31.848 31.700 0.011 0.000 0.878 132 T N -2.584 111.953 114.554 -0.028 0.000 3.585 132 T HA 0.343 4.693 4.350 0.001 0.000 0.252 132 T C -2.733 171.964 174.700 -0.005 0.000 1.382 132 T CA -2.046 60.051 62.100 -0.005 0.000 1.584 132 T CB 0.357 69.233 68.868 0.013 0.000 0.892 132 T HN -0.012 nan 8.240 nan 0.000 0.671 133 P HA 0.225 nan 4.420 nan 0.000 0.269 133 P C 0.000 177.326 177.300 0.043 0.000 1.215 133 P CA -0.548 62.552 63.100 -0.000 0.000 0.780 133 P CB 1.069 32.757 31.700 -0.020 0.000 0.898 134 L N 1.919 123.198 121.223 0.093 0.000 2.361 134 L HA 0.222 4.562 4.340 0.001 0.000 0.278 134 L C 0.113 177.022 176.870 0.066 0.000 1.113 134 L CA -0.352 54.535 54.840 0.078 0.000 0.849 134 L CB 0.465 42.580 42.059 0.094 0.000 1.155 134 L HN 0.102 nan 8.230 nan 0.000 0.452 135 V N 3.200 123.143 119.914 0.047 0.000 2.443 135 V HA 0.358 4.478 4.120 0.001 0.000 0.293 135 V C -0.359 175.766 176.094 0.052 0.000 1.021 135 V CA -0.486 61.849 62.300 0.060 0.000 0.848 135 V CB 1.734 33.601 31.823 0.073 0.000 0.998 135 V HN 0.847 nan 8.190 nan 0.000 0.424 136 C N 4.508 123.829 119.300 0.034 0.000 2.563 136 C HA 0.881 5.342 4.460 0.001 0.000 0.314 136 C C -0.314 174.684 174.990 0.013 0.000 1.199 136 C CA -0.636 58.361 59.018 -0.036 0.000 1.564 136 C CB 1.277 28.969 27.740 -0.081 0.000 2.173 136 C HN 1.122 nan 8.230 nan 0.000 0.485 137 H N -0.350 118.719 119.070 -0.002 0.000 2.865 137 H HA 0.890 5.446 4.556 0.001 0.000 0.372 137 H C -0.362 174.966 175.328 0.001 0.000 1.173 137 H CA -0.519 55.534 56.048 0.007 0.000 1.147 137 H CB 1.458 31.241 29.762 0.036 0.000 1.805 137 H HN 0.898 nan 8.280 nan 0.000 0.553 138 G N -0.367 108.527 108.800 0.158 0.000 2.690 138 G HA2 0.534 4.495 3.960 0.001 0.000 0.293 138 G HA3 0.534 4.495 3.960 0.001 0.000 0.293 138 G C -1.368 173.627 174.900 0.159 0.000 1.399 138 G CA -0.523 44.639 45.100 0.104 0.000 0.890 138 G HN 1.113 nan 8.290 nan 0.000 0.485 139 S N -0.786 114.995 115.700 0.135 0.000 2.618 139 S HA 0.788 5.259 4.470 0.001 0.000 0.277 139 S C -2.199 172.529 174.600 0.213 0.000 1.138 139 S CA -0.787 57.453 58.200 0.066 0.000 0.844 139 S CB 2.525 65.663 63.200 -0.104 0.000 1.127 139 S HN 1.238 nan 8.310 nan 0.000 0.474 140 W N 3.200 124.474 121.300 -0.044 0.000 2.957 140 W HA 0.537 5.198 4.660 0.001 0.000 0.327 140 W C -3.196 173.429 176.519 0.176 0.000 1.039 140 W CA -2.024 55.376 57.345 0.091 0.000 1.257 140 W CB 1.684 31.239 29.460 0.157 0.000 1.238 140 W HN 0.617 nan 8.180 nan 0.000 0.406 141 P HA 0.644 nan 4.420 nan 0.000 0.282 141 P C -0.130 177.031 177.300 -0.231 0.000 1.249 141 P CA 0.303 63.402 63.100 -0.002 0.000 0.806 141 P CB 2.566 34.259 31.700 -0.011 0.000 0.984 142 G N 0.304 108.839 108.800 -0.442 0.000 2.731 142 G HA2 0.566 4.526 3.960 0.001 0.000 0.309 142 G HA3 0.566 4.526 3.960 0.001 0.000 0.309 142 G C -1.861 172.633 174.900 -0.677 0.000 1.273 142 G CA -0.515 43.973 45.100 -1.021 0.000 0.798 142 G HN 0.383 nan 8.290 nan 0.000 0.509 143 V N 0.918 120.425 119.914 -0.679 0.000 2.808 143 V HA 0.403 4.523 4.120 0.001 0.000 0.308 143 V C -0.703 175.215 176.094 -0.294 0.000 1.099 143 V CA -0.774 61.328 62.300 -0.331 0.000 0.920 143 V CB 1.860 33.583 31.823 -0.167 0.000 1.014 143 V HN 0.607 nan 8.190 nan 0.000 0.425 144 I N 3.874 124.330 120.570 -0.189 0.000 2.396 144 I HA 0.244 4.415 4.170 0.001 0.000 0.289 144 I C 1.168 177.237 176.117 -0.080 0.000 1.056 144 I CA 0.309 61.549 61.300 -0.100 0.000 1.365 144 I CB 1.076 39.035 38.000 -0.069 0.000 1.407 144 I HN 0.865 nan 8.210 nan 0.000 0.509 145 T N 4.296 118.827 114.554 -0.037 0.000 2.732 145 T HA 0.304 4.655 4.350 0.001 0.000 0.287 145 T C 1.114 175.799 174.700 -0.025 0.000 0.993 145 T CA -0.394 61.678 62.100 -0.045 0.000 0.966 145 T CB 1.255 70.125 68.868 0.004 0.000 1.047 145 T HN 0.592 nan 8.240 nan 0.000 0.527 146 R N -0.194 120.288 120.500 -0.031 0.000 2.265 146 R HA 0.249 4.590 4.340 0.001 0.000 0.194 146 R C 0.113 176.417 176.300 0.008 0.000 0.931 146 R CA 0.207 56.299 56.100 -0.014 0.000 1.032 146 R CB 0.313 30.596 30.300 -0.027 0.000 0.980 146 R HN 0.574 nan 8.270 nan 0.000 0.497 147 E N 0.399 120.607 120.200 0.013 0.000 2.340 147 E HA 0.331 4.681 4.350 0.001 0.000 0.273 147 E C -2.677 173.950 176.600 0.044 0.000 0.891 147 E CA -2.466 53.950 56.400 0.027 0.000 0.757 147 E CB 2.447 32.157 29.700 0.018 0.000 1.231 147 E HN -0.150 nan 8.360 nan 0.000 0.439 148 P HA 0.382 nan 4.420 nan 0.000 0.274 148 P C -1.254 176.085 177.300 0.065 0.000 1.231 148 P CA -0.361 62.780 63.100 0.069 0.000 0.790 148 P CB 0.847 32.587 31.700 0.067 0.000 0.951 149 A N 1.050 123.918 122.820 0.079 0.000 2.488 149 A HA 0.758 5.079 4.320 0.001 0.000 0.298 149 A C -0.153 177.480 177.584 0.083 0.000 1.044 149 A CA -0.096 51.987 52.037 0.076 0.000 0.693 149 A CB 1.217 20.268 19.000 0.084 0.000 1.272 149 A HN 0.923 nan 8.150 nan 0.000 0.402 150 G N 0.390 109.232 108.800 0.071 0.000 2.692 150 G HA2 0.316 4.276 3.960 0.001 0.000 0.686 150 G HA3 0.316 4.276 3.960 0.001 0.000 0.686 150 G C 0.228 175.169 174.900 0.068 0.000 1.243 150 G CA 0.469 45.612 45.100 0.071 0.000 0.782 150 G HN 2.237 nan 8.290 nan 0.000 0.625 151 T N -1.072 113.521 114.554 0.064 0.000 3.043 151 T HA 0.595 4.945 4.350 0.001 0.000 0.272 151 T C 1.342 176.083 174.700 0.070 0.000 0.990 151 T CA 1.218 63.355 62.100 0.062 0.000 0.897 151 T CB 0.661 69.560 68.868 0.051 0.000 1.111 151 T HN 1.892 nan 8.240 nan 0.000 0.529 152 G N 0.202 109.047 108.800 0.076 0.000 2.588 152 G HA2 0.545 4.506 3.960 0.001 0.000 0.281 152 G HA3 0.545 4.506 3.960 0.001 0.000 0.281 152 G C 0.790 175.753 174.900 0.105 0.000 1.236 152 G CA -0.005 45.146 45.100 0.084 0.000 0.969 152 G HN 0.949 nan 8.290 nan 0.000 0.504 153 G N -0.854 108.025 108.800 0.132 0.000 2.564 153 G HA2 0.258 4.219 3.960 0.001 0.000 0.273 153 G HA3 0.258 4.219 3.960 0.001 0.000 0.273 153 G C -0.024 175.045 174.900 0.283 0.000 1.242 153 G CA 1.072 46.284 45.100 0.186 0.000 0.951 153 G HN 2.152 nan 8.290 nan 0.000 0.564 154 F N -3.629 116.344 119.950 0.038 0.000 2.877 154 F HA 0.671 5.199 4.527 0.001 0.000 0.319 154 F C 1.069 176.893 175.800 0.039 0.000 1.174 154 F CA 0.307 58.323 58.000 0.026 0.000 0.903 154 F CB 0.588 39.595 39.000 0.011 0.000 1.357 154 F HN 2.440 nan 8.300 nan 0.000 0.472 155 G N 0.808 109.676 108.800 0.113 0.000 2.596 155 G HA2 -0.363 3.598 3.960 0.001 0.000 0.295 155 G HA3 -0.363 3.598 3.960 0.001 0.000 0.295 155 G C -0.151 174.655 174.900 -0.156 0.000 1.240 155 G CA 0.750 45.800 45.100 -0.084 0.000 0.985 155 G HN 1.120 nan 8.290 nan 0.000 0.555 156 Y N 1.983 122.323 120.300 0.067 0.000 2.462 156 Y HA 0.178 4.728 4.550 0.001 0.000 0.293 156 Y C 2.364 178.363 175.900 0.164 0.000 1.195 156 Y CA 0.626 58.806 58.100 0.133 0.000 1.276 156 Y CB 0.089 38.634 38.460 0.142 0.000 1.082 156 Y HN 0.362 nan 8.280 nan 0.000 0.514 157 D N 0.958 121.466 120.400 0.181 0.000 2.133 157 D HA -0.171 4.470 4.640 0.001 0.000 0.195 157 D C -0.607 175.814 176.300 0.203 0.000 0.997 157 D CA 1.390 55.494 54.000 0.173 0.000 0.840 157 D CB -1.327 39.493 40.800 0.033 0.000 0.947 157 D HN 0.280 nan 8.370 nan 0.000 0.452 158 P HA -0.037 nan 4.420 nan 0.000 0.228 158 P C 1.258 178.650 177.300 0.154 0.000 1.151 158 P CA 0.818 64.001 63.100 0.138 0.000 0.770 158 P CB -0.172 31.589 31.700 0.102 0.000 0.786 159 I N -7.365 113.323 120.570 0.196 0.000 3.927 159 I HA 0.354 4.524 4.170 0.001 0.000 0.332 159 I C -0.219 176.014 176.117 0.193 0.000 1.485 159 I CA -0.438 60.965 61.300 0.171 0.000 1.131 159 I CB -0.091 38.001 38.000 0.153 0.000 1.092 159 I HN -0.286 nan 8.210 nan 0.000 0.410 160 F N 2.634 122.615 119.950 0.052 0.000 2.325 160 F HA 0.489 5.017 4.527 0.001 0.000 0.369 160 F C -0.530 175.252 175.800 -0.030 0.000 1.095 160 F CA -1.472 56.508 58.000 -0.033 0.000 1.082 160 F CB 0.874 39.868 39.000 -0.010 0.000 1.289 160 F HN 0.015 nan 8.300 nan 0.000 0.462 161 F N 6.385 126.062 119.950 -0.455 0.000 2.456 161 F HA 0.492 5.019 4.527 0.001 0.000 0.358 161 F C -0.796 174.647 175.800 -0.595 0.000 1.095 161 F CA -0.422 57.355 58.000 -0.371 0.000 1.216 161 F CB 0.761 39.597 39.000 -0.273 0.000 1.125 161 F HN 0.098 nan 8.300 nan 0.000 0.549 162 V N 9.746 129.103 119.914 -0.929 0.000 2.294 162 V HA 0.179 4.299 4.120 0.001 0.000 0.272 162 V C -1.728 173.907 176.094 -0.766 0.000 1.027 162 V CA -1.288 60.584 62.300 -0.713 0.000 0.823 162 V CB 0.957 32.589 31.823 -0.319 0.000 1.030 162 V HN 0.699 nan 8.190 nan 0.000 0.457 163 P HA -0.175 nan 4.420 nan 0.000 0.216 163 P C 1.900 179.102 177.300 -0.162 0.000 1.153 163 P CA 1.808 64.767 63.100 -0.236 0.000 0.858 163 P CB 0.155 31.831 31.700 -0.041 0.000 0.789 164 S N -1.208 114.435 115.700 -0.094 0.000 2.469 164 S HA -0.132 4.338 4.470 0.001 0.000 0.238 164 S C 1.584 176.163 174.600 -0.034 0.000 0.998 164 S CA 1.060 59.248 58.200 -0.020 0.000 0.957 164 S CB -0.778 62.452 63.200 0.050 0.000 0.764 164 S HN 0.136 nan 8.310 nan 0.000 0.514 165 E N 0.496 120.636 120.200 -0.101 0.000 2.447 165 E HA 0.230 4.580 4.350 0.001 0.000 0.204 165 E C 1.313 177.826 176.600 -0.145 0.000 0.977 165 E CA 0.536 56.884 56.400 -0.087 0.000 0.950 165 E CB 0.048 29.719 29.700 -0.048 0.000 0.975 165 E HN 0.634 nan 8.360 nan 0.000 0.496 166 G N 3.031 111.659 108.800 -0.287 0.000 2.249 166 G HA2 -0.317 3.643 3.960 0.001 0.000 0.273 166 G HA3 -0.317 3.643 3.960 0.001 0.000 0.273 166 G C 0.156 174.960 174.900 -0.160 0.000 1.036 166 G CA 1.388 46.382 45.100 -0.177 0.000 0.824 166 G HN 0.353 nan 8.290 nan 0.000 0.504 167 K N -2.245 117.883 120.400 -0.454 0.000 2.617 167 K HA 0.704 5.024 4.320 0.001 0.000 0.293 167 K C 0.055 176.499 176.600 -0.260 0.000 1.034 167 K CA -0.462 55.726 56.287 -0.164 0.000 0.884 167 K CB 0.330 32.816 32.500 -0.023 0.000 1.541 167 K HN 0.543 nan 8.250 nan 0.000 0.409 168 T N -2.328 112.226 114.554 0.001 0.000 2.788 168 T HA 0.380 4.731 4.350 0.001 0.000 0.287 168 T C 1.364 176.119 174.700 0.092 0.000 1.007 168 T CA -0.058 62.071 62.100 0.049 0.000 1.005 168 T CB 1.240 70.192 68.868 0.141 0.000 1.012 168 T HN 0.691 nan 8.240 nan 0.000 0.530 169 A N 0.824 123.759 122.820 0.191 0.000 1.972 169 A HA 0.227 4.547 4.320 0.001 0.000 0.219 169 A C 2.524 180.222 177.584 0.190 0.000 1.169 169 A CA 1.523 53.727 52.037 0.279 0.000 0.635 169 A CB -1.387 17.836 19.000 0.372 0.000 0.810 169 A HN 1.234 nan 8.150 nan 0.000 0.446 170 A N -0.574 122.337 122.820 0.150 0.000 2.167 170 A HA 0.024 4.344 4.320 0.001 0.000 0.214 170 A C 1.689 179.331 177.584 0.097 0.000 1.151 170 A CA 1.094 53.200 52.037 0.113 0.000 0.735 170 A CB -0.282 18.780 19.000 0.104 0.000 0.802 170 A HN 0.613 nan 8.150 nan 0.000 0.467 171 E N -0.462 119.795 120.200 0.095 0.000 2.478 171 E HA 0.141 4.492 4.350 0.001 0.000 0.194 171 E C -0.177 176.464 176.600 0.068 0.000 1.045 171 E CA -0.266 56.179 56.400 0.074 0.000 0.868 171 E CB 0.013 29.754 29.700 0.068 0.000 0.885 171 E HN 0.568 nan 8.360 nan 0.000 0.505 172 L N 1.446 122.720 121.223 0.086 0.000 2.439 172 L HA 0.134 4.474 4.340 0.001 0.000 0.261 172 L C 1.046 177.954 176.870 0.064 0.000 1.153 172 L CA -0.607 54.280 54.840 0.079 0.000 0.808 172 L CB 0.584 42.712 42.059 0.115 0.000 1.126 172 L HN 0.042 nan 8.230 nan 0.000 0.460 173 T N -1.736 112.846 114.554 0.047 0.000 2.813 173 T HA 0.091 4.441 4.350 0.001 0.000 0.297 173 T C 1.062 175.781 174.700 0.032 0.000 1.036 173 T CA -0.383 61.738 62.100 0.036 0.000 1.044 173 T CB 0.953 69.835 68.868 0.024 0.000 0.993 173 T HN 0.670 nan 8.240 nan 0.000 0.535 174 R N 0.403 120.919 120.500 0.026 0.000 2.096 174 R HA -0.113 4.227 4.340 0.001 0.000 0.235 174 R C 2.332 178.627 176.300 -0.007 0.000 1.127 174 R CA 1.747 57.857 56.100 0.016 0.000 0.968 174 R CB -0.233 30.077 30.300 0.016 0.000 0.861 174 R HN 0.862 nan 8.270 nan 0.000 0.440 175 E N 0.066 120.261 120.200 -0.007 0.000 2.072 175 E HA -0.203 4.147 4.350 0.001 0.000 0.191 175 E C 1.903 178.486 176.600 -0.029 0.000 0.985 175 E CA 1.367 57.755 56.400 -0.020 0.000 0.801 175 E CB 0.024 29.717 29.700 -0.013 0.000 0.750 175 E HN 0.474 nan 8.360 nan 0.000 0.452 176 E N 0.837 121.031 120.200 -0.011 0.000 2.058 176 E HA -0.215 4.136 4.350 0.001 0.000 0.194 176 E C 2.110 178.693 176.600 -0.029 0.000 0.997 176 E CA 1.083 57.479 56.400 -0.006 0.000 0.801 176 E CB -0.007 29.707 29.700 0.025 0.000 0.746 176 E HN 0.049 nan 8.360 nan 0.000 0.450 177 K N 0.459 120.845 120.400 -0.022 0.000 2.057 177 K HA -0.108 4.213 4.320 0.001 0.000 0.206 177 K C 2.249 178.720 176.600 -0.215 0.000 1.050 177 K CA 1.427 57.666 56.287 -0.079 0.000 0.935 177 K CB 0.011 32.510 32.500 -0.003 0.000 0.715 177 K HN -0.057 nan 8.250 nan 0.000 0.439 178 S N 0.557 116.169 115.700 -0.147 0.000 2.400 178 S HA -0.141 4.330 4.470 0.001 0.000 0.232 178 S C 1.857 176.343 174.600 -0.191 0.000 1.025 178 S CA 1.184 59.281 58.200 -0.172 0.000 0.993 178 S CB -0.181 62.954 63.200 -0.109 0.000 0.808 178 S HN 0.515 nan 8.310 nan 0.000 0.478 179 A N 0.983 123.711 122.820 -0.154 0.000 2.119 179 A HA 0.166 4.487 4.320 0.001 0.000 0.217 179 A C 1.828 179.303 177.584 -0.182 0.000 1.153 179 A CA 1.017 52.974 52.037 -0.134 0.000 0.692 179 A CB -0.481 18.471 19.000 -0.079 0.000 0.799 179 A HN 0.714 nan 8.150 nan 0.000 0.458 180 I N -4.327 116.065 120.570 -0.296 0.000 4.864 180 I HA 0.200 4.370 4.170 0.001 0.000 0.337 180 I C 0.762 176.361 176.117 -0.864 0.000 1.283 180 I CA 0.284 61.357 61.300 -0.379 0.000 1.350 180 I CB -0.054 37.844 38.000 -0.170 0.000 1.412 180 I HN 0.129 nan 8.210 nan 0.000 0.487 181 S N 2.046 117.091 115.700 -1.092 0.000 2.596 181 S HA 0.044 4.514 4.470 0.001 0.000 0.260 181 S C 1.587 175.740 174.600 -0.744 0.000 1.336 181 S CA 0.476 57.710 58.200 -1.609 0.000 0.993 181 S CB 0.139 62.680 63.200 -1.099 0.000 0.923 181 S HN 0.548 nan 8.310 nan 0.000 0.567 182 H N 1.187 119.968 119.070 -0.481 0.000 2.353 182 H HA -0.174 4.383 4.556 0.001 0.000 0.298 182 H C 2.119 177.331 175.328 -0.193 0.000 1.103 182 H CA 2.091 58.043 56.048 -0.161 0.000 1.293 182 H CB -0.774 28.983 29.762 -0.007 0.000 1.372 182 H HN 0.779 nan 8.280 nan 0.000 0.501 183 R N 1.257 121.286 120.500 -0.785 0.000 2.075 183 R HA -0.041 4.299 4.340 0.001 0.000 0.232 183 R C 2.806 178.899 176.300 -0.346 0.000 1.126 183 R CA 1.312 57.082 56.100 -0.549 0.000 0.963 183 R CB -0.567 29.366 30.300 -0.612 0.000 0.858 183 R HN 0.431 nan 8.270 nan 0.000 0.435 184 G N 0.146 108.724 108.800 -0.370 0.000 2.422 184 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 184 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 184 G C 1.213 175.979 174.900 -0.224 0.000 1.146 184 G CA 0.454 45.389 45.100 -0.275 0.000 0.769 184 G HN 0.405 nan 8.290 nan 0.000 0.547 185 Q N 0.160 119.822 119.800 -0.230 0.000 2.046 185 Q HA 0.043 4.384 4.340 0.001 0.000 0.200 185 Q C 3.039 178.951 176.000 -0.146 0.000 0.975 185 Q CA 1.227 56.932 55.803 -0.163 0.000 0.836 185 Q CB -0.263 28.398 28.738 -0.128 0.000 0.896 185 Q HN 0.458 nan 8.270 nan 0.000 0.428 186 A N 0.889 123.622 122.820 -0.145 0.000 1.902 186 A HA -0.183 4.137 4.320 0.001 0.000 0.217 186 A C 2.052 179.552 177.584 -0.141 0.000 1.181 186 A CA 1.201 53.162 52.037 -0.127 0.000 0.623 186 A CB -0.612 18.333 19.000 -0.093 0.000 0.818 186 A HN 0.347 nan 8.150 nan 0.000 0.443 187 L N -0.048 121.079 121.223 -0.159 0.000 2.046 187 L HA -0.110 4.230 4.340 0.001 0.000 0.208 187 L C 2.275 179.036 176.870 -0.181 0.000 1.077 187 L CA 2.589 57.328 54.840 -0.169 0.000 0.747 187 L CB -0.527 41.431 42.059 -0.169 0.000 0.896 187 L HN 0.456 nan 8.230 nan 0.000 0.432 188 K N -0.710 119.594 120.400 -0.159 0.000 2.097 188 K HA -0.171 4.149 4.320 0.001 0.000 0.206 188 K C 2.082 178.597 176.600 -0.142 0.000 1.049 188 K CA 1.709 57.911 56.287 -0.141 0.000 0.933 188 K CB -0.198 32.232 32.500 -0.116 0.000 0.717 188 K HN 0.415 nan 8.250 nan 0.000 0.442 189 L N 0.659 121.797 121.223 -0.141 0.000 2.093 189 L HA -0.166 4.174 4.340 0.001 0.000 0.208 189 L C 2.421 179.204 176.870 -0.146 0.000 1.085 189 L CA 0.357 55.117 54.840 -0.134 0.000 0.755 189 L CB -0.340 41.632 42.059 -0.145 0.000 0.904 189 L HN 0.246 nan 8.230 nan 0.000 0.435 190 L N -0.150 120.971 121.223 -0.169 0.000 2.027 190 L HA -0.182 4.158 4.340 0.001 0.000 0.206 190 L C 2.313 179.005 176.870 -0.298 0.000 1.074 190 L CA 1.704 56.426 54.840 -0.197 0.000 0.745 190 L CB -0.371 41.580 42.059 -0.182 0.000 0.898 190 L HN 0.088 nan 8.230 nan 0.000 0.433 191 L N -0.786 120.211 121.223 -0.377 0.000 2.046 191 L HA -0.215 4.125 4.340 0.001 0.000 0.208 191 L C 2.281 178.986 176.870 -0.276 0.000 1.077 191 L CA 1.272 55.760 54.840 -0.586 0.000 0.747 191 L CB -1.005 40.693 42.059 -0.600 0.000 0.896 191 L HN 0.279 nan 8.230 nan 0.000 0.432 192 D N 0.543 120.852 120.400 -0.153 0.000 2.116 192 D HA -0.200 4.440 4.640 0.001 0.000 0.193 192 D C 2.233 178.497 176.300 -0.060 0.000 0.998 192 D CA 1.742 55.701 54.000 -0.067 0.000 0.836 192 D CB -0.086 40.674 40.800 -0.067 0.000 0.951 192 D HN 0.322 nan 8.370 nan 0.000 0.449 193 A N 0.323 123.086 122.820 -0.096 0.000 1.933 193 A HA -0.103 4.218 4.320 0.001 0.000 0.218 193 A C 2.419 179.954 177.584 -0.083 0.000 1.175 193 A CA 0.866 52.856 52.037 -0.079 0.000 0.628 193 A CB -0.725 18.224 19.000 -0.085 0.000 0.814 193 A HN 0.215 nan 8.150 nan 0.000 0.444 194 L N -0.279 120.859 121.223 -0.141 0.000 2.056 194 L HA -0.112 4.228 4.340 0.001 0.000 0.207 194 L C 1.867 178.779 176.870 0.069 0.000 1.078 194 L CA 1.172 55.946 54.840 -0.111 0.000 0.749 194 L CB -0.351 41.559 42.059 -0.249 0.000 0.901 194 L HN 0.547 nan 8.230 nan 0.000 0.433 195 R N 0.000 120.586 120.500 0.143 0.000 2.786 195 R HA 0.000 4.340 4.340 0.001 0.000 0.208 195 R CA 0.000 56.180 56.100 0.133 0.000 0.921 195 R CB 0.000 30.419 30.300 0.198 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535