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 3e5y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNVVLVEPE IPPNTGNVIR LCANTGARLH LIEPLGFPLD DAKMRRAGLD DATA SEQUENCE YHEYAQMRVH RDWDAFVAAE APDPARMFAF TTRGSGRFHD RAFEPGDWFV DATA SEQUENCE FGAETRGLAP ALVDRFAPEQ RVRLPMRPGN RSLNLSNTVA VVVFEAWRQA DATA SEQUENCE GFEGGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.813 176.300 -0.812 0.000 1.140 1 M CA 0.000 54.968 55.300 -0.553 0.000 0.988 1 M CB 0.000 32.226 32.600 -0.624 0.000 1.302 2 F N 0.856 120.731 119.950 -0.127 0.000 2.629 2 F HA 0.582 5.098 4.527 -0.019 0.000 0.316 2 F C -0.688 175.032 175.800 -0.133 0.000 1.081 2 F CA -1.001 56.941 58.000 -0.096 0.000 0.954 2 F CB 1.608 40.671 39.000 0.105 0.000 1.337 2 F HN -0.056 nan 8.300 nan 0.000 0.474 3 N N 0.980 119.714 118.700 0.056 0.000 2.346 3 N HA 0.496 5.223 4.740 -0.023 0.000 0.289 3 N C -1.666 174.021 175.510 0.295 0.000 1.027 3 N CA -0.338 52.708 53.050 -0.007 0.000 0.864 3 N CB 2.769 40.843 38.487 -0.689 0.000 1.370 3 N HN 0.175 nan 8.380 nan 0.000 0.481 4 V N 2.232 122.381 119.914 0.393 0.000 2.435 4 V HA 0.430 4.536 4.120 -0.023 0.000 0.290 4 V C -0.015 176.367 176.094 0.480 0.000 1.030 4 V CA -0.684 61.906 62.300 0.484 0.000 0.881 4 V CB 1.858 33.906 31.823 0.375 0.000 0.983 4 V HN 0.318 nan 8.190 nan 0.000 0.445 5 V N 6.314 126.507 119.914 0.464 0.000 2.407 5 V HA 0.473 4.579 4.120 -0.023 0.000 0.291 5 V C -0.342 175.962 176.094 0.350 0.000 1.018 5 V CA -0.504 61.993 62.300 0.329 0.000 0.842 5 V CB 1.524 33.427 31.823 0.133 0.000 0.996 5 V HN 0.619 nan 8.190 nan 0.000 0.426 6 L N 5.223 126.618 121.223 0.287 0.000 2.280 6 L HA 0.555 4.881 4.340 -0.023 0.000 0.287 6 L C -0.448 176.531 176.870 0.182 0.000 1.023 6 L CA -0.730 54.259 54.840 0.249 0.000 0.819 6 L CB 1.809 43.989 42.059 0.201 0.000 1.212 6 L HN 0.384 nan 8.230 nan 0.000 0.420 7 V N 2.962 122.977 119.914 0.168 0.000 2.348 7 V HA 0.119 4.225 4.120 -0.023 0.000 0.270 7 V C 0.301 176.451 176.094 0.093 0.000 1.037 7 V CA -0.543 61.837 62.300 0.133 0.000 0.872 7 V CB 0.444 32.335 31.823 0.112 0.000 1.002 7 V HN 0.888 nan 8.190 nan 0.000 0.464 8 E N 4.093 124.334 120.200 0.068 0.000 2.210 8 E HA -0.165 4.172 4.350 -0.023 0.000 0.201 8 E C -2.244 174.380 176.600 0.040 0.000 1.339 8 E CA -0.093 56.322 56.400 0.024 0.000 0.699 8 E CB -1.131 28.583 29.700 0.023 0.000 1.126 8 E HN 0.617 nan 8.360 nan 0.000 0.355 9 P HA -0.086 nan 4.420 nan 0.000 0.266 9 P C -0.007 177.420 177.300 0.210 0.000 1.195 9 P CA 0.599 63.802 63.100 0.170 0.000 0.768 9 P CB 0.829 32.703 31.700 0.291 0.000 0.838 10 E N 1.271 121.632 120.200 0.269 0.000 2.288 10 E HA 0.111 4.447 4.350 -0.023 0.000 0.200 10 E C 0.168 176.983 176.600 0.359 0.000 0.880 10 E CA 0.172 56.720 56.400 0.246 0.000 0.971 10 E CB 0.035 29.808 29.700 0.123 0.000 0.954 10 E HN 0.369 nan 8.360 nan 0.000 0.489 11 I N 3.134 123.825 120.570 0.202 0.000 2.301 11 I HA 0.090 4.247 4.170 -0.023 0.000 0.292 11 I C -1.916 174.035 176.117 -0.278 0.000 1.046 11 I CA -1.973 59.333 61.300 0.009 0.000 1.282 11 I CB 1.030 39.016 38.000 -0.023 0.000 1.409 11 I HN -0.110 nan 8.210 nan 0.000 0.484 12 P HA -0.206 nan 4.420 nan 0.000 0.218 12 P C -1.277 175.697 177.300 -0.544 0.000 1.165 12 P CA 1.989 64.461 63.100 -1.047 0.000 0.922 12 P CB -1.017 30.322 31.700 -0.602 0.000 0.794 13 P HA -0.164 nan 4.420 nan 0.000 0.216 13 P C 1.320 178.521 177.300 -0.164 0.000 1.150 13 P CA 1.489 64.474 63.100 -0.192 0.000 0.843 13 P CB -0.564 31.056 31.700 -0.134 0.000 0.787 14 N N -1.530 117.073 118.700 -0.161 0.000 2.166 14 N HA -0.091 4.636 4.740 -0.023 0.000 0.186 14 N C 1.646 177.092 175.510 -0.105 0.000 1.019 14 N CA 1.450 54.430 53.050 -0.116 0.000 0.856 14 N CB -1.076 37.359 38.487 -0.086 0.000 0.993 14 N HN 0.150 nan 8.380 nan 0.000 0.426 15 T N -0.328 114.148 114.554 -0.130 0.000 2.985 15 T HA 0.030 4.366 4.350 -0.023 0.000 0.266 15 T C 1.802 176.462 174.700 -0.067 0.000 1.076 15 T CA 1.024 63.092 62.100 -0.054 0.000 1.135 15 T CB -0.298 68.595 68.868 0.043 0.000 0.890 15 T HN 0.362 nan 8.240 nan 0.000 0.480 16 G N 1.750 110.478 108.800 -0.121 0.000 2.408 16 G HA2 -0.194 3.753 3.960 -0.023 0.000 0.217 16 G HA3 -0.194 3.753 3.960 -0.023 0.000 0.217 16 G C 1.657 176.524 174.900 -0.056 0.000 1.150 16 G CA 0.405 45.455 45.100 -0.085 0.000 0.776 16 G HN 0.378 nan 8.290 nan 0.000 0.542 17 N N 0.334 118.993 118.700 -0.068 0.000 2.188 17 N HA -0.078 4.649 4.740 -0.023 0.000 0.184 17 N C 2.230 177.715 175.510 -0.043 0.000 1.018 17 N CA 0.837 53.855 53.050 -0.054 0.000 0.858 17 N CB -0.256 38.188 38.487 -0.071 0.000 0.989 17 N HN 0.195 nan 8.380 nan 0.000 0.426 18 V N 1.377 121.261 119.914 -0.049 0.000 2.488 18 V HA -0.037 4.069 4.120 -0.023 0.000 0.246 18 V C 2.198 178.286 176.094 -0.011 0.000 1.046 18 V CA 0.706 62.981 62.300 -0.041 0.000 1.053 18 V CB -0.202 31.590 31.823 -0.051 0.000 0.679 18 V HN 0.193 nan 8.190 nan 0.000 0.458 19 I N 0.199 120.766 120.570 -0.005 0.000 2.208 19 I HA -0.268 3.888 4.170 -0.023 0.000 0.245 19 I C 2.721 178.835 176.117 -0.005 0.000 1.097 19 I CA 1.702 63.006 61.300 0.007 0.000 1.363 19 I CB -0.371 37.643 38.000 0.025 0.000 1.051 19 I HN 0.266 nan 8.210 nan 0.000 0.413 20 R N 1.546 122.043 120.500 -0.006 0.000 2.092 20 R HA -0.165 4.161 4.340 -0.023 0.000 0.231 20 R C 2.123 178.437 176.300 0.023 0.000 1.119 20 R CA 1.492 57.594 56.100 0.003 0.000 0.970 20 R CB -0.849 29.454 30.300 0.006 0.000 0.864 20 R HN 0.315 nan 8.270 nan 0.000 0.440 21 L N -0.314 120.923 121.223 0.023 0.000 2.083 21 L HA -0.134 4.192 4.340 -0.023 0.000 0.209 21 L C 1.912 178.788 176.870 0.010 0.000 1.083 21 L CA 1.714 56.585 54.840 0.052 0.000 0.752 21 L CB -0.518 41.568 42.059 0.045 0.000 0.899 21 L HN 0.294 nan 8.230 nan 0.000 0.433 22 C N -0.496 118.799 119.300 -0.010 0.000 2.462 22 C HA -0.028 4.418 4.460 -0.023 0.000 0.278 22 C C 3.036 177.996 174.990 -0.050 0.000 1.253 22 C CA 0.555 59.552 59.018 -0.035 0.000 1.713 22 C CB -1.408 26.324 27.740 -0.013 0.000 2.049 22 C HN 0.735 nan 8.230 nan 0.000 0.477 23 A N 1.186 123.994 122.820 -0.020 0.000 1.927 23 A HA -0.276 4.031 4.320 -0.023 0.000 0.220 23 A C 1.734 179.329 177.584 0.018 0.000 1.185 23 A CA 2.582 54.628 52.037 0.014 0.000 0.639 23 A CB -0.776 18.240 19.000 0.026 0.000 0.820 23 A HN 0.714 nan 8.150 nan 0.000 0.451 24 N N -1.579 117.131 118.700 0.016 0.000 2.446 24 N HA -0.017 4.709 4.740 -0.023 0.000 0.179 24 N C 1.389 176.873 175.510 -0.043 0.000 1.054 24 N CA 1.518 54.599 53.050 0.050 0.000 0.905 24 N CB 0.111 38.670 38.487 0.120 0.000 0.973 24 N HN 0.712 nan 8.380 nan 0.000 0.448 25 T N -6.042 108.379 114.554 -0.222 0.000 2.975 25 T HA 0.357 4.693 4.350 -0.023 0.000 0.261 25 T C 1.311 175.592 174.700 -0.697 0.000 0.984 25 T CA 0.321 62.014 62.100 -0.678 0.000 0.911 25 T CB 0.700 69.103 68.868 -0.775 0.000 1.127 25 T HN 0.087 nan 8.240 nan 0.000 0.514 26 G N 1.501 110.096 108.800 -0.341 0.000 2.141 26 G HA2 0.063 4.010 3.960 -0.023 0.000 0.231 26 G HA3 0.063 4.010 3.960 -0.023 0.000 0.231 26 G C 0.256 175.031 174.900 -0.209 0.000 0.984 26 G CA -0.143 44.805 45.100 -0.254 0.000 0.660 26 G HN 1.176 nan 8.290 nan 0.000 0.525 27 A N -0.163 122.556 122.820 -0.168 0.000 2.340 27 A HA 0.890 5.196 4.320 -0.023 0.000 0.268 27 A C 0.737 178.306 177.584 -0.026 0.000 1.100 27 A CA 1.136 53.140 52.037 -0.055 0.000 0.803 27 A CB 0.312 19.334 19.000 0.037 0.000 1.043 27 A HN 1.939 nan 8.150 nan 0.000 0.488 28 R N 1.084 121.585 120.500 0.002 0.000 2.349 28 R HA 0.617 4.943 4.340 -0.023 0.000 0.299 28 R C -0.729 175.614 176.300 0.071 0.000 1.027 28 R CA -0.435 55.667 56.100 0.004 0.000 0.958 28 R CB 0.393 30.708 30.300 0.024 0.000 1.047 28 R HN 1.062 nan 8.270 nan 0.000 0.468 29 L N 2.701 123.901 121.223 -0.039 0.000 2.307 29 L HA 0.499 4.825 4.340 -0.023 0.000 0.284 29 L C -0.624 176.154 176.870 -0.154 0.000 1.023 29 L CA -0.449 54.407 54.840 0.026 0.000 0.810 29 L CB 1.572 43.649 42.059 0.030 0.000 1.231 29 L HN 0.787 nan 8.230 nan 0.000 0.423 30 H N 6.379 125.600 119.070 0.251 0.000 2.547 30 H HA 0.461 5.003 4.556 -0.024 0.000 0.342 30 H C -1.068 174.399 175.328 0.233 0.000 1.048 30 H CA -0.654 55.587 56.048 0.322 0.000 1.204 30 H CB 1.875 31.907 29.762 0.450 0.000 1.493 30 H HN 0.493 nan 8.280 nan 0.000 0.511 31 L N 4.233 125.644 121.223 0.313 0.000 2.329 31 L HA 0.394 4.721 4.340 -0.023 0.000 0.279 31 L C -0.203 176.808 176.870 0.235 0.000 1.014 31 L CA -0.920 54.048 54.840 0.214 0.000 0.814 31 L CB 1.911 44.049 42.059 0.131 0.000 1.257 31 L HN 0.424 nan 8.230 nan 0.000 0.424 32 I N 2.121 122.788 120.570 0.162 0.000 2.355 32 I HA 0.306 4.462 4.170 -0.023 0.000 0.288 32 I C 0.460 176.636 176.117 0.098 0.000 0.999 32 I CA -0.465 60.929 61.300 0.157 0.000 1.163 32 I CB 1.338 39.437 38.000 0.165 0.000 1.316 32 I HN 0.689 nan 8.210 nan 0.000 0.454 33 E N 6.875 127.127 120.200 0.086 0.000 2.569 33 E HA 0.097 4.433 4.350 -0.023 0.000 0.258 33 E C -2.062 174.563 176.600 0.040 0.000 1.390 33 E CA -1.043 55.375 56.400 0.031 0.000 1.049 33 E CB -0.126 29.589 29.700 0.025 0.000 1.009 33 E HN 0.420 nan 8.360 nan 0.000 0.580 34 P HA -0.091 nan 4.420 nan 0.000 0.265 34 P C -0.697 176.552 177.300 -0.085 0.000 1.187 34 P CA 0.773 63.853 63.100 -0.033 0.000 0.766 34 P CB 0.406 32.091 31.700 -0.026 0.000 0.820 35 L N 1.617 122.733 121.223 -0.178 0.000 2.469 35 L HA 0.460 4.786 4.340 -0.023 0.000 0.253 35 L C 2.120 178.770 176.870 -0.366 0.000 1.143 35 L CA -0.369 54.243 54.840 -0.379 0.000 0.804 35 L CB 0.110 41.762 42.059 -0.679 0.000 1.214 35 L HN 0.441 nan 8.230 nan 0.000 0.476 36 G N -0.147 108.350 108.800 -0.506 0.000 2.939 36 G HA2 0.230 4.177 3.960 -0.023 0.000 0.210 36 G HA3 0.230 4.177 3.960 -0.023 0.000 0.210 36 G C -0.082 174.827 174.900 0.015 0.000 1.160 36 G CA 0.161 45.193 45.100 -0.113 0.000 0.770 36 G HN 0.472 nan 8.290 nan 0.000 0.543 37 F N -1.479 118.472 119.950 0.002 0.000 2.654 37 F HA 0.647 5.161 4.527 -0.023 0.000 0.308 37 F C -2.787 173.008 175.800 -0.009 0.000 1.108 37 F CA -3.219 54.777 58.000 -0.006 0.000 0.957 37 F CB 0.580 39.573 39.000 -0.012 0.000 1.309 37 F HN -0.245 nan 8.300 nan 0.000 0.446 38 P HA 0.345 nan 4.420 nan 0.000 0.275 38 P C -1.397 176.003 177.300 0.167 0.000 1.228 38 P CA -0.144 63.011 63.100 0.091 0.000 0.786 38 P CB 1.960 33.697 31.700 0.063 0.000 0.927 39 L N 2.500 123.773 121.223 0.084 0.000 2.346 39 L HA 0.620 4.947 4.340 -0.023 0.000 0.274 39 L C -0.601 176.268 176.870 -0.002 0.000 1.007 39 L CA -0.043 54.842 54.840 0.075 0.000 0.818 39 L CB 1.281 43.385 42.059 0.076 0.000 1.284 39 L HN 0.502 nan 8.230 nan 0.000 0.424 40 D N 0.634 120.997 120.400 -0.062 0.000 2.787 40 D HA 0.231 4.857 4.640 -0.023 0.000 0.215 40 D C -0.194 175.990 176.300 -0.193 0.000 1.246 40 D CA -0.298 53.652 54.000 -0.084 0.000 0.798 40 D CB 1.398 42.170 40.800 -0.046 0.000 1.649 40 D HN 0.495 nan 8.370 nan 0.000 0.507 41 D N 1.509 121.814 120.400 -0.158 0.000 2.097 41 D HA -0.025 4.601 4.640 -0.023 0.000 0.197 41 D C 1.938 178.151 176.300 -0.145 0.000 0.984 41 D CA 1.627 55.495 54.000 -0.220 0.000 0.826 41 D CB -0.085 40.750 40.800 0.059 0.000 0.973 41 D HN 0.416 nan 8.370 nan 0.000 0.460 42 A N 0.965 123.752 122.820 -0.054 0.000 1.858 42 A HA -0.223 4.083 4.320 -0.023 0.000 0.216 42 A C 2.001 179.558 177.584 -0.045 0.000 1.190 42 A CA 1.623 53.647 52.037 -0.021 0.000 0.617 42 A CB -0.468 18.528 19.000 -0.007 0.000 0.827 42 A HN 0.129 nan 8.150 nan 0.000 0.443 43 K N -0.929 119.431 120.400 -0.066 0.000 2.074 43 K HA -0.146 4.160 4.320 -0.023 0.000 0.209 43 K C 2.056 178.601 176.600 -0.091 0.000 1.048 43 K CA 1.896 58.144 56.287 -0.065 0.000 0.926 43 K CB -0.308 32.158 32.500 -0.057 0.000 0.713 43 K HN 0.510 nan 8.250 nan 0.000 0.444 44 M N -0.200 119.301 119.600 -0.165 0.000 2.319 44 M HA -0.109 4.357 4.480 -0.023 0.000 0.265 44 M C 2.332 178.599 176.300 -0.054 0.000 1.068 44 M CA 1.193 56.380 55.300 -0.189 0.000 1.118 44 M CB -0.053 32.254 32.600 -0.489 0.000 1.395 44 M HN 0.099 nan 8.290 nan 0.000 0.435 45 R N 1.176 121.668 120.500 -0.013 0.000 2.093 45 R HA -0.082 4.244 4.340 -0.023 0.000 0.224 45 R C 2.249 178.571 176.300 0.036 0.000 1.101 45 R CA 1.155 57.302 56.100 0.079 0.000 0.979 45 R CB -0.043 30.325 30.300 0.112 0.000 0.877 45 R HN 0.363 nan 8.270 nan 0.000 0.441 46 R N -0.328 120.176 120.500 0.007 0.000 2.235 46 R HA 0.072 4.398 4.340 -0.023 0.000 0.213 46 R C 1.582 177.876 176.300 -0.010 0.000 1.059 46 R CA 1.151 57.250 56.100 -0.001 0.000 0.997 46 R CB -0.197 30.098 30.300 -0.008 0.000 0.884 46 R HN 0.146 nan 8.270 nan 0.000 0.462 47 A N 0.894 123.702 122.820 -0.020 0.000 2.251 47 A HA 0.325 4.632 4.320 -0.023 0.000 0.209 47 A C 1.518 179.094 177.584 -0.014 0.000 1.187 47 A CA 0.459 52.478 52.037 -0.031 0.000 0.823 47 A CB -0.061 18.904 19.000 -0.059 0.000 0.846 47 A HN 0.577 nan 8.150 nan 0.000 0.486 48 G N -1.311 107.493 108.800 0.007 0.000 2.134 48 G HA2 -0.165 3.781 3.960 -0.023 0.000 0.209 48 G HA3 -0.165 3.781 3.960 -0.023 0.000 0.209 48 G C -0.049 174.870 174.900 0.031 0.000 0.993 48 G CA 0.038 45.149 45.100 0.018 0.000 0.669 48 G HN 0.374 nan 8.290 nan 0.000 0.519 49 L N 1.521 122.778 121.223 0.056 0.000 2.290 49 L HA 0.391 4.718 4.340 -0.023 0.000 0.284 49 L C 0.354 177.305 176.870 0.135 0.000 1.078 49 L CA -0.971 53.925 54.840 0.093 0.000 0.815 49 L CB 0.651 42.805 42.059 0.159 0.000 1.162 49 L HN 0.059 nan 8.230 nan 0.000 0.435 50 D N 0.754 121.139 120.400 -0.025 0.000 2.393 50 D HA -0.076 4.551 4.640 -0.023 0.000 0.246 50 D C 0.398 176.504 176.300 -0.324 0.000 1.275 50 D CA 0.023 53.965 54.000 -0.097 0.000 0.979 50 D CB 0.708 41.394 40.800 -0.190 0.000 1.101 50 D HN 0.485 nan 8.370 nan 0.000 0.505 51 Y N -0.012 120.019 120.300 -0.449 0.000 2.490 51 Y HA -0.085 4.452 4.550 -0.022 0.000 0.285 51 Y C 2.229 177.772 175.900 -0.595 0.000 1.117 51 Y CA 1.276 58.898 58.100 -0.796 0.000 1.262 51 Y CB -0.024 38.229 38.460 -0.345 0.000 1.043 51 Y HN 0.560 nan 8.280 nan 0.000 0.553 52 H N -1.478 117.408 119.070 -0.307 0.000 2.423 52 H HA -0.011 4.530 4.556 -0.023 0.000 0.297 52 H C 1.590 176.713 175.328 -0.341 0.000 1.075 52 H CA 1.584 57.451 56.048 -0.301 0.000 1.342 52 H CB -0.406 29.296 29.762 -0.101 0.000 1.395 52 H HN 0.426 nan 8.280 nan 0.000 0.530 53 E N 0.489 120.214 120.200 -0.791 0.000 2.028 53 E HA -0.153 4.183 4.350 -0.023 0.000 0.191 53 E C 1.407 177.839 176.600 -0.280 0.000 0.988 53 E CA 1.408 57.519 56.400 -0.480 0.000 0.799 53 E CB -0.159 29.283 29.700 -0.430 0.000 0.755 53 E HN 0.837 nan 8.360 nan 0.000 0.447 54 Y N -1.229 118.925 120.300 -0.243 0.000 2.462 54 Y HA 0.525 5.061 4.550 -0.024 0.000 0.261 54 Y C 1.876 177.640 175.900 -0.227 0.000 1.146 54 Y CA 0.062 58.054 58.100 -0.181 0.000 1.283 54 Y CB -0.405 37.985 38.460 -0.117 0.000 1.090 54 Y HN -0.070 nan 8.280 nan 0.000 0.526 55 A N 1.260 123.753 122.820 -0.546 0.000 1.865 55 A HA -0.216 4.090 4.320 -0.023 0.000 0.217 55 A C 1.435 178.903 177.584 -0.194 0.000 1.191 55 A CA 1.720 53.452 52.037 -0.507 0.000 0.623 55 A CB -0.714 17.659 19.000 -1.046 0.000 0.826 55 A HN 0.588 nan 8.150 nan 0.000 0.444 56 Q N 0.176 119.868 119.800 -0.179 0.000 2.936 56 Q HA 0.451 4.777 4.340 -0.023 0.000 0.383 56 Q C -0.077 175.869 176.000 -0.090 0.000 1.167 56 Q CA -0.084 55.655 55.803 -0.106 0.000 1.038 56 Q CB 0.132 28.813 28.738 -0.095 0.000 1.409 56 Q HN 0.829 nan 8.270 nan 0.000 0.448 57 M N -1.493 118.063 119.600 -0.072 0.000 2.705 57 M HA 0.628 5.094 4.480 -0.023 0.000 0.311 57 M C -1.048 175.189 176.300 -0.105 0.000 1.214 57 M CA -0.898 54.347 55.300 -0.092 0.000 0.920 57 M CB 2.290 34.872 32.600 -0.029 0.000 1.687 57 M HN 0.036 nan 8.290 nan 0.000 0.481 58 R N 1.405 121.810 120.500 -0.159 0.000 2.561 58 R HA 0.739 5.065 4.340 -0.023 0.000 0.297 58 R C -1.911 174.295 176.300 -0.157 0.000 0.969 58 R CA -0.662 55.336 56.100 -0.170 0.000 0.879 58 R CB 2.502 32.708 30.300 -0.156 0.000 1.178 58 R HN 0.742 nan 8.270 nan 0.000 0.445 59 V N 4.631 124.421 119.914 -0.207 0.000 2.417 59 V HA 0.416 4.522 4.120 -0.023 0.000 0.291 59 V C -0.212 175.757 176.094 -0.208 0.000 1.024 59 V CA -0.693 61.546 62.300 -0.103 0.000 0.861 59 V CB 1.495 33.296 31.823 -0.035 0.000 0.985 59 V HN 0.755 nan 8.190 nan 0.000 0.436 60 H N 3.409 122.550 119.070 0.118 0.000 2.670 60 H HA 0.467 5.009 4.556 -0.023 0.000 0.361 60 H C 0.486 175.865 175.328 0.085 0.000 1.169 60 H CA -0.802 55.318 56.048 0.120 0.000 1.198 60 H CB 2.609 32.486 29.762 0.191 0.000 1.700 60 H HN 0.440 nan 8.280 nan 0.000 0.542 61 R N 0.008 120.627 120.500 0.198 0.000 2.119 61 R HA -0.054 4.272 4.340 -0.023 0.000 0.222 61 R C -0.563 175.812 176.300 0.125 0.000 1.088 61 R CA 1.361 57.532 56.100 0.119 0.000 0.984 61 R CB 0.341 30.692 30.300 0.085 0.000 0.884 61 R HN 0.821 nan 8.270 nan 0.000 0.447 62 D N -4.219 116.277 120.400 0.160 0.000 2.809 62 D HA -0.108 4.518 4.640 -0.023 0.000 0.336 62 D C -0.015 176.416 176.300 0.218 0.000 1.367 62 D CA -0.764 53.342 54.000 0.178 0.000 0.815 62 D CB -0.759 40.128 40.800 0.145 0.000 1.381 62 D HN -0.083 nan 8.370 nan 0.000 0.471 63 W N 0.675 122.018 121.300 0.071 0.000 2.381 63 W HA -0.122 4.524 4.660 -0.024 0.000 0.301 63 W C 0.548 177.131 176.519 0.108 0.000 1.205 63 W CA 1.987 59.385 57.345 0.088 0.000 1.285 63 W CB -0.051 29.442 29.460 0.056 0.000 1.133 63 W HN 0.387 nan 8.180 nan 0.000 0.521 64 D N 0.557 121.042 120.400 0.142 0.000 2.117 64 D HA -0.158 4.468 4.640 -0.023 0.000 0.197 64 D C 2.314 178.569 176.300 -0.075 0.000 0.987 64 D CA 1.979 55.986 54.000 0.012 0.000 0.829 64 D CB -0.727 40.112 40.800 0.064 0.000 0.961 64 D HN 0.166 nan 8.370 nan 0.000 0.460 65 A N 0.366 123.183 122.820 -0.005 0.000 1.969 65 A HA -0.146 4.161 4.320 -0.023 0.000 0.218 65 A C 2.057 179.612 177.584 -0.048 0.000 1.169 65 A CA 0.933 52.975 52.037 0.009 0.000 0.635 65 A CB -0.875 18.178 19.000 0.090 0.000 0.810 65 A HN 0.318 nan 8.150 nan 0.000 0.445 66 F N 0.271 120.034 119.950 -0.312 0.000 2.206 66 F HA -0.058 4.455 4.527 -0.022 0.000 0.298 66 F C 1.942 177.338 175.800 -0.673 0.000 1.090 66 F CA 1.630 59.234 58.000 -0.659 0.000 1.323 66 F CB -0.101 38.305 39.000 -0.989 0.000 1.028 66 F HN -0.005 nan 8.300 nan 0.000 0.492 67 V N 0.800 120.195 119.914 -0.865 0.000 2.548 67 V HA -0.207 3.899 4.120 -0.023 0.000 0.249 67 V C 2.745 178.474 176.094 -0.608 0.000 1.055 67 V CA 1.562 63.334 62.300 -0.881 0.000 1.065 67 V CB -1.307 30.180 31.823 -0.560 0.000 0.681 67 V HN 0.508 nan 8.190 nan 0.000 0.462 68 A N 0.033 122.612 122.820 -0.402 0.000 1.873 68 A HA -0.010 4.297 4.320 -0.023 0.000 0.215 68 A C 2.355 179.795 177.584 -0.240 0.000 1.186 68 A CA 1.865 53.752 52.037 -0.250 0.000 0.616 68 A CB -0.642 18.273 19.000 -0.142 0.000 0.823 68 A HN 0.534 nan 8.150 nan 0.000 0.442 69 A N -1.232 121.445 122.820 -0.239 0.000 2.016 69 A HA 0.037 4.343 4.320 -0.023 0.000 0.217 69 A C 1.897 179.376 177.584 -0.175 0.000 1.162 69 A CA 1.429 53.396 52.037 -0.117 0.000 0.662 69 A CB -0.115 18.922 19.000 0.061 0.000 0.812 69 A HN 0.395 nan 8.150 nan 0.000 0.450 70 E N -1.488 118.450 120.200 -0.436 0.000 2.372 70 E HA 0.306 4.642 4.350 -0.023 0.000 0.201 70 E C 0.814 177.126 176.600 -0.480 0.000 0.938 70 E CA 0.751 56.873 56.400 -0.464 0.000 0.944 70 E CB -0.055 29.100 29.700 -0.908 0.000 0.937 70 E HN 0.733 nan 8.360 nan 0.000 0.495 71 A N 3.001 125.469 122.820 -0.586 0.000 2.466 71 A HA -0.141 4.166 4.320 -0.023 0.000 0.295 71 A C -1.931 175.371 177.584 -0.470 0.000 1.465 71 A CA 0.430 52.197 52.037 -0.450 0.000 0.744 71 A CB -1.853 17.000 19.000 -0.245 0.000 1.098 71 A HN 0.091 nan 8.150 nan 0.000 0.402 72 P HA 0.232 nan 4.420 nan 0.000 0.268 72 P C -0.207 176.857 177.300 -0.394 0.000 1.205 72 P CA 0.037 62.647 63.100 -0.818 0.000 0.771 72 P CB 0.533 31.289 31.700 -1.574 0.000 0.858 73 D N 3.792 124.109 120.400 -0.138 0.000 2.382 73 D HA 0.042 4.669 4.640 -0.023 0.000 0.259 73 D C -1.467 174.767 176.300 -0.109 0.000 1.224 73 D CA -1.896 52.063 54.000 -0.068 0.000 0.894 73 D CB 0.510 41.336 40.800 0.043 0.000 1.127 73 D HN 0.126 nan 8.370 nan 0.000 0.487 74 P HA -0.084 nan 4.420 nan 0.000 0.218 74 P C 0.783 177.987 177.300 -0.160 0.000 1.148 74 P CA 1.269 64.271 63.100 -0.163 0.000 0.822 74 P CB 0.167 31.775 31.700 -0.154 0.000 0.784 75 A N -0.561 122.189 122.820 -0.116 0.000 2.168 75 A HA -0.058 4.248 4.320 -0.023 0.000 0.215 75 A C 1.496 178.978 177.584 -0.169 0.000 1.152 75 A CA 0.980 52.947 52.037 -0.117 0.000 0.716 75 A CB -0.403 18.575 19.000 -0.037 0.000 0.794 75 A HN 0.035 nan 8.150 nan 0.000 0.465 76 R N -1.149 119.285 120.500 -0.110 0.000 2.662 76 R HA 0.349 4.675 4.340 -0.023 0.000 0.396 76 R C -0.458 175.848 176.300 0.010 0.000 1.096 76 R CA 0.041 56.154 56.100 0.022 0.000 1.081 76 R CB -0.390 30.047 30.300 0.228 0.000 1.382 76 R HN 0.524 nan 8.270 nan 0.000 0.580 77 M N 1.055 120.489 119.600 -0.276 0.000 2.085 77 M HA 0.449 4.916 4.480 -0.023 0.000 0.309 77 M C -1.623 174.589 176.300 -0.147 0.000 0.947 77 M CA -0.562 54.729 55.300 -0.014 0.000 0.918 77 M CB 0.878 33.522 32.600 0.073 0.000 1.504 77 M HN -0.099 nan 8.290 nan 0.000 0.420 78 F N 3.574 123.653 119.950 0.215 0.000 2.426 78 F HA 0.692 5.208 4.527 -0.019 0.000 0.348 78 F C 0.375 176.087 175.800 -0.147 0.000 1.124 78 F CA -0.795 57.260 58.000 0.092 0.000 1.008 78 F CB 1.573 40.665 39.000 0.153 0.000 1.139 78 F HN 0.602 nan 8.300 nan 0.000 0.452 79 A N 3.737 126.348 122.820 -0.349 0.000 2.309 79 A HA 0.655 4.961 4.320 -0.023 0.000 0.298 79 A C -1.071 176.201 177.584 -0.520 0.000 1.165 79 A CA -0.410 51.224 52.037 -0.672 0.000 0.821 79 A CB 0.074 18.184 19.000 -1.484 0.000 1.102 79 A HN 0.631 nan 8.150 nan 0.000 0.500 80 F N 1.886 121.676 119.950 -0.267 0.000 2.390 80 F HA 0.514 5.026 4.527 -0.025 0.000 0.361 80 F C 1.022 176.766 175.800 -0.092 0.000 1.124 80 F CA 0.544 58.475 58.000 -0.114 0.000 1.149 80 F CB 1.574 40.550 39.000 -0.040 0.000 1.160 80 F HN 0.593 nan 8.300 nan 0.000 0.501 81 T N 0.671 115.229 114.554 0.007 0.000 2.868 81 T HA 0.215 4.552 4.350 -0.023 0.000 0.306 81 T C 0.424 175.141 174.700 0.030 0.000 1.224 81 T CA -0.286 61.817 62.100 0.006 0.000 1.012 81 T CB 1.899 70.734 68.868 -0.056 0.000 1.221 81 T HN 0.514 nan 8.240 nan 0.000 0.499 82 T N 0.851 115.425 114.554 0.034 0.000 3.037 82 T HA 0.279 4.615 4.350 -0.023 0.000 0.252 82 T C 0.782 175.497 174.700 0.026 0.000 1.073 82 T CA 0.217 62.341 62.100 0.039 0.000 1.091 82 T CB -0.167 68.726 68.868 0.042 0.000 0.935 82 T HN 0.487 nan 8.240 nan 0.000 0.488 83 R N 0.448 120.957 120.500 0.015 0.000 2.248 83 R HA 0.428 4.754 4.340 -0.023 0.000 0.328 83 R C 1.063 177.370 176.300 0.012 0.000 1.067 83 R CA 0.853 56.961 56.100 0.013 0.000 0.924 83 R CB 0.066 30.371 30.300 0.008 0.000 1.013 83 R HN 0.415 nan 8.270 nan 0.000 0.454 84 G N 2.711 111.522 108.800 0.018 0.000 2.160 84 G HA2 -0.301 3.646 3.960 -0.023 0.000 0.251 84 G HA3 -0.301 3.646 3.960 -0.023 0.000 0.251 84 G C -0.262 174.654 174.900 0.026 0.000 1.008 84 G CA 0.521 45.634 45.100 0.022 0.000 0.724 84 G HN 0.677 nan 8.290 nan 0.000 0.514 85 S N -0.668 115.048 115.700 0.026 0.000 2.549 85 S HA 0.831 5.288 4.470 -0.023 0.000 0.297 85 S C 0.623 175.250 174.600 0.045 0.000 1.115 85 S CA -0.024 58.194 58.200 0.030 0.000 1.059 85 S CB 2.371 65.580 63.200 0.015 0.000 1.046 85 S HN 1.488 nan 8.310 nan 0.000 0.506 86 G N 0.675 109.507 108.800 0.054 0.000 2.562 86 G HA2 0.456 4.402 3.960 -0.023 0.000 0.275 86 G HA3 0.456 4.402 3.960 -0.023 0.000 0.275 86 G C -0.461 174.492 174.900 0.090 0.000 1.196 86 G CA -1.074 44.064 45.100 0.064 0.000 0.908 86 G HN 0.821 nan 8.290 nan 0.000 0.524 87 R N -0.068 120.494 120.500 0.104 0.000 2.347 87 R HA 0.171 4.497 4.340 -0.023 0.000 0.304 87 R C 1.055 177.471 176.300 0.192 0.000 1.072 87 R CA -0.450 55.751 56.100 0.167 0.000 0.980 87 R CB 0.219 30.613 30.300 0.156 0.000 0.986 87 R HN 0.535 nan 8.270 nan 0.000 0.448 88 F N 3.498 123.512 119.950 0.105 0.000 2.065 88 F HA -0.246 4.264 4.527 -0.028 0.000 0.298 88 F C 1.308 177.146 175.800 0.063 0.000 1.112 88 F CA 1.988 60.021 58.000 0.055 0.000 1.212 88 F CB -0.064 38.933 39.000 -0.005 0.000 0.975 88 F HN 0.733 nan 8.300 nan 0.000 0.476 89 H N -0.827 118.335 119.070 0.153 0.000 2.561 89 H HA -0.051 4.501 4.556 -0.007 0.000 0.278 89 H C 0.872 176.156 175.328 -0.074 0.000 1.014 89 H CA 1.176 57.236 56.048 0.020 0.000 1.211 89 H CB -0.439 29.412 29.762 0.148 0.000 1.365 89 H HN 0.245 nan 8.280 nan 0.000 0.594 90 D N -0.132 120.267 120.400 -0.001 0.000 2.342 90 D HA 0.114 4.740 4.640 -0.023 0.000 0.221 90 D C 0.259 176.455 176.300 -0.174 0.000 1.101 90 D CA 0.210 54.182 54.000 -0.046 0.000 0.837 90 D CB 0.416 41.218 40.800 0.003 0.000 0.938 90 D HN 0.286 nan 8.370 nan 0.000 0.508 91 R N -0.136 120.143 120.500 -0.369 0.000 2.854 91 R HA 0.781 5.107 4.340 -0.023 0.000 0.271 91 R C -0.731 174.986 176.300 -0.971 0.000 0.996 91 R CA -0.937 54.777 56.100 -0.643 0.000 0.961 91 R CB 2.044 31.881 30.300 -0.772 0.000 1.182 91 R HN -0.103 nan 8.270 nan 0.000 0.479 92 A N 2.069 124.387 122.820 -0.836 0.000 2.292 92 A HA 0.680 4.986 4.320 -0.023 0.000 0.319 92 A C -1.046 176.078 177.584 -0.766 0.000 1.206 92 A CA -0.372 51.278 52.037 -0.646 0.000 0.835 92 A CB 0.278 19.118 19.000 -0.267 0.000 1.164 92 A HN 0.542 nan 8.150 nan 0.000 0.505 93 F N 0.596 120.528 119.950 -0.031 0.000 2.546 93 F HA 0.536 5.048 4.527 -0.026 0.000 0.320 93 F C 0.487 176.416 175.800 0.215 0.000 1.076 93 F CA -0.375 57.671 58.000 0.077 0.000 0.928 93 F CB 2.263 41.296 39.000 0.055 0.000 1.189 93 F HN 0.604 nan 8.300 nan 0.000 0.465 94 E N 1.974 122.463 120.200 0.483 0.000 2.277 94 E HA 0.402 4.739 4.350 -0.023 0.000 0.266 94 E C -2.691 174.143 176.600 0.390 0.000 0.901 94 E CA -2.464 54.146 56.400 0.349 0.000 0.782 94 E CB 1.781 31.612 29.700 0.219 0.000 1.228 94 E HN 0.182 nan 8.360 nan 0.000 0.424 95 P HA -0.032 nan 4.420 nan 0.000 0.264 95 P C 0.545 177.817 177.300 -0.047 0.000 1.183 95 P CA 1.215 64.224 63.100 -0.152 0.000 0.763 95 P CB 0.421 32.026 31.700 -0.158 0.000 0.807 96 G N 1.842 110.560 108.800 -0.136 0.000 2.232 96 G HA2 -0.187 3.759 3.960 -0.023 0.000 0.226 96 G HA3 -0.187 3.759 3.960 -0.023 0.000 0.226 96 G C 0.000 174.781 174.900 -0.198 0.000 0.996 96 G CA -0.336 44.673 45.100 -0.152 0.000 0.626 96 G HN 0.500 nan 8.290 nan 0.000 0.509 97 D N 0.245 120.672 120.400 0.044 0.000 2.515 97 D HA 0.309 4.935 4.640 -0.023 0.000 0.232 97 D C 0.189 176.258 176.300 -0.386 0.000 1.157 97 D CA 0.562 54.561 54.000 -0.001 0.000 0.871 97 D CB 0.231 41.088 40.800 0.095 0.000 1.200 97 D HN 0.368 nan 8.370 nan 0.000 0.466 98 W N 1.734 122.902 121.300 -0.221 0.000 2.529 98 W HA 0.444 5.090 4.660 -0.023 0.000 0.321 98 W C -0.607 175.717 176.519 -0.324 0.000 1.047 98 W CA -0.745 56.503 57.345 -0.160 0.000 1.216 98 W CB 0.611 30.096 29.460 0.042 0.000 1.357 98 W HN 0.085 nan 8.180 nan 0.000 0.489 99 F N 2.624 122.803 119.950 0.380 0.000 2.467 99 F HA 0.589 5.107 4.527 -0.015 0.000 0.336 99 F C -0.230 175.499 175.800 -0.118 0.000 1.123 99 F CA -1.525 56.575 58.000 0.167 0.000 0.964 99 F CB 1.292 40.379 39.000 0.145 0.000 1.136 99 F HN -0.143 nan 8.300 nan 0.000 0.447 100 V N 4.778 124.628 119.914 -0.108 0.000 2.378 100 V HA 0.473 4.580 4.120 -0.023 0.000 0.288 100 V C -0.751 175.138 176.094 -0.342 0.000 1.016 100 V CA -0.867 61.366 62.300 -0.112 0.000 0.840 100 V CB 0.891 32.754 31.823 0.068 0.000 0.994 100 V HN 0.481 nan 8.190 nan 0.000 0.431 101 F N 2.049 122.101 119.950 0.170 0.000 2.508 101 F HA 0.821 5.334 4.527 -0.024 0.000 0.325 101 F C 0.890 176.716 175.800 0.043 0.000 1.090 101 F CA -0.698 57.348 58.000 0.077 0.000 0.945 101 F CB 1.798 40.783 39.000 -0.024 0.000 1.156 101 F HN 0.565 nan 8.300 nan 0.000 0.463 102 G N 0.297 109.215 108.800 0.197 0.000 2.502 102 G HA2 0.586 4.533 3.960 -0.023 0.000 0.305 102 G HA3 0.586 4.533 3.960 -0.023 0.000 0.305 102 G C -0.587 174.374 174.900 0.102 0.000 1.190 102 G CA -0.742 44.422 45.100 0.106 0.000 0.933 102 G HN 0.926 nan 8.290 nan 0.000 0.503 103 A N -0.450 122.413 122.820 0.072 0.000 2.492 103 A HA 0.210 4.517 4.320 -0.023 0.000 0.236 103 A C 1.291 178.904 177.584 0.048 0.000 1.078 103 A CA 0.573 52.648 52.037 0.064 0.000 0.773 103 A CB 0.125 19.157 19.000 0.053 0.000 1.023 103 A HN 0.843 nan 8.150 nan 0.000 0.504 104 E N 0.121 120.345 120.200 0.041 0.000 2.153 104 E HA -0.139 4.197 4.350 -0.023 0.000 0.194 104 E C 1.606 178.217 176.600 0.018 0.000 0.988 104 E CA 1.718 58.129 56.400 0.019 0.000 0.811 104 E CB -0.024 29.680 29.700 0.006 0.000 0.746 104 E HN 0.847 nan 8.360 nan 0.000 0.466 105 T N 0.095 114.663 114.554 0.024 0.000 2.770 105 T HA -0.002 4.334 4.350 -0.023 0.000 0.263 105 T C 1.703 176.414 174.700 0.018 0.000 1.039 105 T CA 0.724 62.835 62.100 0.019 0.000 1.142 105 T CB 0.102 68.982 68.868 0.021 0.000 0.868 105 T HN 0.033 nan 8.240 nan 0.000 0.435 106 R N -0.000 120.512 120.500 0.020 0.000 2.369 106 R HA 0.383 4.710 4.340 -0.023 0.000 0.210 106 R C 1.386 177.697 176.300 0.019 0.000 0.881 106 R CA 0.668 56.778 56.100 0.017 0.000 1.031 106 R CB 0.228 30.536 30.300 0.013 0.000 1.184 106 R HN 0.486 nan 8.270 nan 0.000 0.581 107 G N 1.638 110.455 108.800 0.028 0.000 2.642 107 G HA2 -0.284 3.663 3.960 -0.023 0.000 0.231 107 G HA3 -0.284 3.663 3.960 -0.023 0.000 0.231 107 G C -0.440 174.470 174.900 0.018 0.000 1.338 107 G CA -0.560 44.561 45.100 0.035 0.000 0.883 107 G HN 0.134 nan 8.290 nan 0.000 0.570 108 L N 1.083 122.307 121.223 0.001 0.000 2.477 108 L HA 0.481 4.807 4.340 -0.023 0.000 0.272 108 L C 1.583 178.428 176.870 -0.042 0.000 1.157 108 L CA 0.049 54.864 54.840 -0.042 0.000 0.889 108 L CB 0.459 42.457 42.059 -0.101 0.000 1.158 108 L HN 1.177 nan 8.230 nan 0.000 0.473 109 A N 6.113 128.907 122.820 -0.043 0.000 2.603 109 A HA 0.057 4.363 4.320 -0.023 0.000 0.235 109 A C -1.294 176.262 177.584 -0.046 0.000 1.035 109 A CA -0.732 51.282 52.037 -0.037 0.000 0.755 109 A CB -0.225 18.753 19.000 -0.037 0.000 0.954 109 A HN 0.649 nan 8.150 nan 0.000 0.511 110 P HA -0.252 nan 4.420 nan 0.000 0.216 110 P C 1.692 178.976 177.300 -0.027 0.000 1.154 110 P CA 2.516 65.602 63.100 -0.023 0.000 0.865 110 P CB 0.110 31.802 31.700 -0.014 0.000 0.789 111 A N -1.151 121.648 122.820 -0.034 0.000 1.972 111 A HA -0.170 4.136 4.320 -0.023 0.000 0.219 111 A C 2.075 179.620 177.584 -0.065 0.000 1.169 111 A CA 1.372 53.386 52.037 -0.039 0.000 0.635 111 A CB -1.440 17.539 19.000 -0.034 0.000 0.810 111 A HN 0.156 nan 8.150 nan 0.000 0.446 112 L N -0.345 120.820 121.223 -0.097 0.000 2.162 112 L HA 0.044 4.371 4.340 -0.023 0.000 0.205 112 L C 2.255 179.113 176.870 -0.020 0.000 1.086 112 L CA 1.546 56.280 54.840 -0.177 0.000 0.778 112 L CB -0.660 41.232 42.059 -0.278 0.000 0.928 112 L HN 0.131 nan 8.230 nan 0.000 0.446 113 V N 0.040 119.949 119.914 -0.009 0.000 2.720 113 V HA -0.216 3.890 4.120 -0.023 0.000 0.256 113 V C 2.035 178.203 176.094 0.123 0.000 1.082 113 V CA 1.552 63.883 62.300 0.051 0.000 1.101 113 V CB -0.768 31.038 31.823 -0.028 0.000 0.693 113 V HN 0.405 nan 8.190 nan 0.000 0.479 114 D N 0.362 120.789 120.400 0.044 0.000 2.269 114 D HA -0.078 4.549 4.640 -0.023 0.000 0.208 114 D C 2.200 178.500 176.300 -0.001 0.000 0.963 114 D CA 0.765 54.776 54.000 0.018 0.000 0.864 114 D CB -0.124 40.671 40.800 -0.010 0.000 0.936 114 D HN 0.464 nan 8.370 nan 0.000 0.505 115 R N -0.497 119.981 120.500 -0.036 0.000 2.313 115 R HA 0.103 4.429 4.340 -0.023 0.000 0.199 115 R C -0.014 176.087 176.300 -0.331 0.000 0.958 115 R CA 0.030 56.021 56.100 -0.182 0.000 1.047 115 R CB 0.055 30.183 30.300 -0.286 0.000 0.955 115 R HN 0.069 nan 8.270 nan 0.000 0.481 116 F N 1.036 120.941 119.950 -0.075 0.000 2.427 116 F HA 0.402 4.917 4.527 -0.020 0.000 0.346 116 F C 0.663 176.433 175.800 -0.049 0.000 1.120 116 F CA -1.125 56.835 58.000 -0.065 0.000 1.033 116 F CB 1.169 40.122 39.000 -0.078 0.000 1.126 116 F HN -0.055 nan 8.300 nan 0.000 0.462 117 A N 5.466 128.333 122.820 0.078 0.000 2.425 117 A HA 0.305 4.611 4.320 -0.023 0.000 0.242 117 A C -1.660 175.973 177.584 0.082 0.000 1.077 117 A CA -1.032 51.033 52.037 0.047 0.000 0.781 117 A CB 0.013 19.017 19.000 0.007 0.000 1.020 117 A HN 0.582 nan 8.150 nan 0.000 0.494 118 P HA -0.175 nan 4.420 nan 0.000 0.216 118 P C 1.202 178.546 177.300 0.074 0.000 1.150 118 P CA 1.619 64.754 63.100 0.058 0.000 0.837 118 P CB 0.081 31.805 31.700 0.041 0.000 0.786 119 E N -0.427 119.817 120.200 0.072 0.000 2.482 119 E HA -0.139 4.198 4.350 -0.023 0.000 0.196 119 E C 0.725 177.421 176.600 0.161 0.000 1.047 119 E CA 0.877 57.336 56.400 0.099 0.000 0.869 119 E CB -0.439 29.304 29.700 0.071 0.000 0.836 119 E HN 0.278 nan 8.360 nan 0.000 0.520 120 Q N 0.828 120.702 119.800 0.123 0.000 2.188 120 Q HA 0.286 4.613 4.340 -0.023 0.000 0.212 120 Q C -0.195 175.909 176.000 0.173 0.000 0.846 120 Q CA 0.015 55.882 55.803 0.108 0.000 0.989 120 Q CB 0.804 29.550 28.738 0.014 0.000 1.114 120 Q HN 0.212 nan 8.270 nan 0.000 0.488 121 R N 0.442 121.022 120.500 0.132 0.000 2.562 121 R HA 0.672 4.998 4.340 -0.023 0.000 0.298 121 R C -0.404 175.902 176.300 0.010 0.000 0.961 121 R CA -0.620 55.486 56.100 0.011 0.000 0.881 121 R CB 2.084 32.385 30.300 0.001 0.000 1.159 121 R HN -0.075 nan 8.270 nan 0.000 0.450 122 V N -0.687 119.146 119.914 -0.135 0.000 3.087 122 V HA 0.721 4.827 4.120 -0.023 0.000 0.306 122 V C -0.983 175.034 176.094 -0.129 0.000 1.187 122 V CA -1.304 60.918 62.300 -0.131 0.000 0.999 122 V CB 2.213 33.929 31.823 -0.177 0.000 1.049 122 V HN 0.927 nan 8.190 nan 0.000 0.431 123 R N 2.380 122.929 120.500 0.081 0.000 2.771 123 R HA 0.806 5.133 4.340 -0.023 0.000 0.274 123 R C -1.544 174.927 176.300 0.285 0.000 0.987 123 R CA -0.985 55.236 56.100 0.201 0.000 0.908 123 R CB 2.184 32.567 30.300 0.139 0.000 1.213 123 R HN 0.717 nan 8.270 nan 0.000 0.468 124 L N 2.462 123.847 121.223 0.270 0.000 2.349 124 L HA 0.378 4.704 4.340 -0.023 0.000 0.275 124 L C -1.773 175.208 176.870 0.185 0.000 1.115 124 L CA -2.115 52.861 54.840 0.225 0.000 0.820 124 L CB 0.897 43.022 42.059 0.109 0.000 1.135 124 L HN 0.478 nan 8.230 nan 0.000 0.445 125 P HA 0.193 nan 4.420 nan 0.000 0.271 125 P C -0.821 176.525 177.300 0.077 0.000 1.216 125 P CA -0.193 62.982 63.100 0.125 0.000 0.776 125 P CB 1.167 32.930 31.700 0.106 0.000 0.881 126 M N 1.211 120.844 119.600 0.054 0.000 2.523 126 M HA 0.283 4.750 4.480 -0.023 0.000 0.287 126 M C -1.345 174.971 176.300 0.027 0.000 1.160 126 M CA -0.705 54.617 55.300 0.036 0.000 0.902 126 M CB 2.106 34.730 32.600 0.039 0.000 1.752 126 M HN 0.108 nan 8.290 nan 0.000 0.504 127 R N 3.217 123.727 120.500 0.016 0.000 2.449 127 R HA 0.305 4.632 4.340 -0.023 0.000 0.296 127 R C -2.421 173.888 176.300 0.015 0.000 1.047 127 R CA -1.083 55.025 56.100 0.013 0.000 1.018 127 R CB -0.111 30.193 30.300 0.006 0.000 0.962 127 R HN 0.359 nan 8.270 nan 0.000 0.428 128 P HA 0.070 nan 4.420 nan 0.000 0.268 128 P C 0.066 177.373 177.300 0.012 0.000 1.204 128 P CA 0.264 63.374 63.100 0.016 0.000 0.768 128 P CB 1.286 32.995 31.700 0.016 0.000 0.842 129 G N 1.557 110.364 108.800 0.012 0.000 2.667 129 G HA2 0.118 4.064 3.960 -0.023 0.000 0.081 129 G HA3 0.118 4.064 3.960 -0.023 0.000 0.081 129 G C -0.373 174.533 174.900 0.010 0.000 1.105 129 G CA 0.383 45.488 45.100 0.009 0.000 1.326 129 G HN 0.548 nan 8.290 nan 0.000 0.603 130 N N -1.578 117.128 118.700 0.009 0.000 2.565 130 N HA 0.452 5.178 4.740 -0.023 0.000 0.375 130 N C 0.166 175.678 175.510 0.004 0.000 0.916 130 N CA 1.614 54.668 53.050 0.006 0.000 1.887 130 N CB -0.010 38.482 38.487 0.008 0.000 0.686 130 N HN 1.479 nan 8.380 nan 0.000 1.831 131 R N 0.290 120.792 120.500 0.004 0.000 2.888 131 R HA 0.612 4.938 4.340 -0.023 0.000 0.277 131 R C -1.320 174.982 176.300 0.003 0.000 0.981 131 R CA 0.107 56.208 56.100 0.002 0.000 0.841 131 R CB -0.358 29.941 30.300 -0.003 0.000 1.405 131 R HN 0.373 nan 8.270 nan 0.000 0.472 132 S N 0.457 116.156 115.700 -0.001 0.000 2.586 132 S HA 0.640 5.097 4.470 -0.023 0.000 0.274 132 S C 0.356 174.946 174.600 -0.016 0.000 1.281 132 S CA -0.650 57.549 58.200 -0.002 0.000 1.035 132 S CB 0.722 63.921 63.200 -0.002 0.000 0.962 132 S HN 0.474 nan 8.310 nan 0.000 0.512 133 L N 3.078 124.287 121.223 -0.023 0.000 2.456 133 L HA 0.119 4.446 4.340 -0.023 0.000 0.272 133 L C 1.340 178.173 176.870 -0.062 0.000 1.189 133 L CA -0.281 54.532 54.840 -0.045 0.000 0.846 133 L CB 0.146 42.170 42.059 -0.057 0.000 1.111 133 L HN 0.703 nan 8.230 nan 0.000 0.475 134 N N 1.989 120.647 118.700 -0.070 0.000 2.294 134 N HA -0.130 4.596 4.740 -0.023 0.000 0.248 134 N C 0.921 176.357 175.510 -0.123 0.000 1.242 134 N CA -0.367 52.634 53.050 -0.082 0.000 0.848 134 N CB 0.718 39.158 38.487 -0.079 0.000 1.084 134 N HN 0.538 nan 8.380 nan 0.000 0.457 135 L N 4.583 125.733 121.223 -0.122 0.000 1.990 135 L HA -0.247 4.079 4.340 -0.023 0.000 0.213 135 L C 2.653 179.361 176.870 -0.270 0.000 1.072 135 L CA 2.568 57.299 54.840 -0.180 0.000 0.755 135 L CB -1.434 40.553 42.059 -0.121 0.000 0.889 135 L HN 0.844 nan 8.230 nan 0.000 0.432 136 S N -1.188 114.390 115.700 -0.204 0.000 2.402 136 S HA -0.133 4.323 4.470 -0.023 0.000 0.229 136 S C 1.811 176.283 174.600 -0.214 0.000 1.021 136 S CA 1.010 59.084 58.200 -0.211 0.000 0.974 136 S CB -0.784 62.331 63.200 -0.141 0.000 0.800 136 S HN 0.547 nan 8.310 nan 0.000 0.484 137 N N 1.790 120.380 118.700 -0.183 0.000 2.142 137 N HA -0.021 4.705 4.740 -0.023 0.000 0.186 137 N C 1.792 177.167 175.510 -0.224 0.000 1.023 137 N CA 1.782 54.732 53.050 -0.167 0.000 0.852 137 N CB -1.305 37.106 38.487 -0.127 0.000 0.998 137 N HN 0.482 nan 8.380 nan 0.000 0.424 138 T N 0.918 115.302 114.554 -0.283 0.000 2.684 138 T HA -0.072 4.264 4.350 -0.023 0.000 0.267 138 T C 2.096 176.454 174.700 -0.571 0.000 1.036 138 T CA 1.034 62.903 62.100 -0.385 0.000 1.148 138 T CB -0.335 68.300 68.868 -0.389 0.000 0.863 138 T HN -0.022 nan 8.240 nan 0.000 0.436 139 V N 1.508 121.003 119.914 -0.698 0.000 2.358 139 V HA -0.141 3.966 4.120 -0.023 0.000 0.246 139 V C 2.833 178.699 176.094 -0.380 0.000 1.047 139 V CA 1.638 63.459 62.300 -0.799 0.000 1.035 139 V CB -1.136 30.231 31.823 -0.760 0.000 0.658 139 V HN 0.527 nan 8.190 nan 0.000 0.452 140 A N -0.297 122.389 122.820 -0.224 0.000 1.930 140 A HA -0.139 4.167 4.320 -0.023 0.000 0.217 140 A C 2.372 179.986 177.584 0.050 0.000 1.175 140 A CA 1.902 53.937 52.037 -0.003 0.000 0.627 140 A CB -0.598 18.403 19.000 0.001 0.000 0.815 140 A HN 0.339 nan 8.150 nan 0.000 0.443 141 V N -0.513 119.336 119.914 -0.108 0.000 2.427 141 V HA -0.203 3.904 4.120 -0.023 0.000 0.248 141 V C 2.543 178.565 176.094 -0.121 0.000 1.051 141 V CA 1.878 64.138 62.300 -0.066 0.000 1.048 141 V CB -0.571 31.185 31.823 -0.111 0.000 0.666 141 V HN 0.374 nan 8.190 nan 0.000 0.456 142 V N -0.523 119.149 119.914 -0.403 0.000 2.307 142 V HA -0.185 3.921 4.120 -0.023 0.000 0.245 142 V C 2.399 178.212 176.094 -0.469 0.000 1.045 142 V CA 1.788 63.658 62.300 -0.717 0.000 1.024 142 V CB -0.194 31.048 31.823 -0.968 0.000 0.651 142 V HN 0.386 nan 8.190 nan 0.000 0.449 143 V N -0.816 118.914 119.914 -0.308 0.000 2.295 143 V HA -0.251 3.855 4.120 -0.023 0.000 0.246 143 V C 2.178 178.255 176.094 -0.029 0.000 1.049 143 V CA 2.205 64.367 62.300 -0.231 0.000 1.024 143 V CB -0.725 31.038 31.823 -0.101 0.000 0.648 143 V HN 0.462 nan 8.190 nan 0.000 0.447 144 F N 0.465 120.471 119.950 0.093 0.000 2.269 144 F HA -0.164 4.357 4.527 -0.010 0.000 0.301 144 F C 2.418 178.391 175.800 0.289 0.000 1.082 144 F CA 1.825 60.023 58.000 0.330 0.000 1.360 144 F CB -0.109 39.063 39.000 0.285 0.000 1.041 144 F HN 0.235 nan 8.300 nan 0.000 0.512 145 E N 0.485 120.876 120.200 0.319 0.000 2.051 145 E HA -0.078 4.258 4.350 -0.023 0.000 0.189 145 E C 2.145 178.837 176.600 0.154 0.000 0.979 145 E CA 1.260 57.827 56.400 0.278 0.000 0.803 145 E CB -0.441 29.490 29.700 0.385 0.000 0.761 145 E HN 0.166 nan 8.360 nan 0.000 0.451 146 A N 0.317 123.135 122.820 -0.003 0.000 1.877 146 A HA -0.166 4.140 4.320 -0.023 0.000 0.216 146 A C 2.122 179.804 177.584 0.163 0.000 1.186 146 A CA 1.557 53.520 52.037 -0.124 0.000 0.620 146 A CB -1.351 17.130 19.000 -0.866 0.000 0.822 146 A HN 0.606 nan 8.150 nan 0.000 0.443 147 W N 0.843 122.137 121.300 -0.010 0.000 2.363 147 W HA -0.096 4.548 4.660 -0.027 0.000 0.296 147 W C 2.417 178.715 176.519 -0.368 0.000 1.212 147 W CA 1.290 58.709 57.345 0.125 0.000 1.260 147 W CB -0.455 29.070 29.460 0.108 0.000 1.131 147 W HN 0.395 nan 8.180 nan 0.000 0.530 148 R N 0.236 120.508 120.500 -0.380 0.000 2.081 148 R HA -0.207 4.119 4.340 -0.023 0.000 0.235 148 R C 2.113 178.181 176.300 -0.387 0.000 1.131 148 R CA 2.001 57.583 56.100 -0.864 0.000 0.960 148 R CB -0.526 29.676 30.300 -0.163 0.000 0.856 148 R HN 0.276 nan 8.270 nan 0.000 0.436 149 Q N -0.794 118.959 119.800 -0.078 0.000 2.291 149 Q HA -0.044 4.282 4.340 -0.023 0.000 0.205 149 Q C 1.475 177.495 176.000 0.034 0.000 0.970 149 Q CA 1.182 56.995 55.803 0.016 0.000 0.876 149 Q CB 0.187 28.988 28.738 0.105 0.000 0.935 149 Q HN 0.379 nan 8.270 nan 0.000 0.455 150 A N -0.082 122.783 122.820 0.074 0.000 2.337 150 A HA 0.360 4.666 4.320 -0.023 0.000 0.227 150 A C 1.321 178.897 177.584 -0.013 0.000 1.259 150 A CA 0.564 52.674 52.037 0.122 0.000 0.870 150 A CB -0.233 18.968 19.000 0.335 0.000 0.927 150 A HN 0.402 nan 8.150 nan 0.000 0.497 151 G N -1.525 107.169 108.800 -0.178 0.000 2.143 151 G HA2 -0.264 3.682 3.960 -0.023 0.000 0.248 151 G HA3 -0.264 3.682 3.960 -0.023 0.000 0.248 151 G C 0.328 175.088 174.900 -0.234 0.000 0.991 151 G CA -0.069 44.924 45.100 -0.179 0.000 0.689 151 G HN 0.918 nan 8.290 nan 0.000 0.522 152 F N -1.005 118.683 119.950 -0.437 0.000 3.048 152 F HA -0.181 4.329 4.527 -0.029 0.000 0.269 152 F C 1.038 176.536 175.800 -0.502 0.000 0.960 152 F CA 0.833 58.178 58.000 -1.093 0.000 0.909 152 F CB -1.838 36.587 39.000 -0.958 0.000 0.837 152 F HN 0.636 nan 8.300 nan 0.000 0.768 153 E N 1.574 121.792 120.200 0.029 0.000 2.905 153 E HA 0.290 4.626 4.350 -0.023 0.000 0.240 153 E C 1.280 178.110 176.600 0.384 0.000 0.990 153 E CA 1.188 57.716 56.400 0.213 0.000 0.954 153 E CB -0.278 29.558 29.700 0.226 0.000 0.908 153 E HN 0.804 nan 8.360 nan 0.000 0.532 154 G N 2.579 111.521 108.800 0.237 0.000 2.132 154 G HA2 -0.163 3.783 3.960 -0.023 0.000 0.234 154 G HA3 -0.163 3.783 3.960 -0.023 0.000 0.234 154 G C 0.413 175.493 174.900 0.300 0.000 0.989 154 G CA 0.067 45.312 45.100 0.242 0.000 0.676 154 G HN 0.980 nan 8.290 nan 0.000 0.522 155 G N -1.776 107.163 108.800 0.233 0.000 3.108 155 G HA2 1.077 5.023 3.960 -0.023 0.000 0.268 155 G HA3 1.077 5.023 3.960 -0.023 0.000 0.268 155 G C 0.168 175.081 174.900 0.022 0.000 1.361 155 G CA 1.031 46.231 45.100 0.167 0.000 1.047 155 G HN 2.204 nan 8.290 nan 0.000 0.540 156 A N 0.000 122.812 122.820 -0.014 0.000 2.254 156 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 156 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 156 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486