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 1p3y_1_1 DATA FIRST_RESID 3 DATA SEQUENCE ISILKDKKLL IGICGSISSV GISSYLLYFK SFFKEIRVVM TKTAEDLIPA DATA SEQUENCE HTVSYFCDHV YSEHGENGKR HSHVEIGRWA DIYCIIPATA NILGQTANGV DATA SEQUENCE AMNLVATTVL AHPHNTIFFP NMNDLMWNKT VVSRNIEQLR KDGHIVIEPV DATA SEQUENCE EIMXXXXXXX XXXXXRGLIT PDKALLAIEK GFK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.108 176.117 -0.015 0.000 1.063 3 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 3 I CB 0.000 38.016 38.000 0.026 0.000 1.214 4 S N 0.995 116.697 115.700 0.003 0.000 2.555 4 S HA 0.006 4.476 4.470 0.000 0.000 0.230 4 S C 1.867 176.446 174.600 -0.036 0.000 0.978 4 S CA 0.850 59.040 58.200 -0.018 0.000 0.934 4 S CB -0.476 62.720 63.200 -0.008 0.000 0.766 4 S HN 0.413 nan 8.310 nan 0.000 0.533 5 I N 1.571 122.131 120.570 -0.017 0.000 2.546 5 I HA 0.078 4.248 4.170 0.000 0.000 0.255 5 I C 1.779 177.848 176.117 -0.081 0.000 1.163 5 I CA 0.883 62.188 61.300 0.008 0.000 1.457 5 I CB -0.330 37.742 38.000 0.119 0.000 1.092 5 I HN 0.294 nan 8.210 nan 0.000 0.434 6 L N 0.844 121.951 121.223 -0.193 0.000 2.217 6 L HA -0.141 4.199 4.340 0.000 0.000 0.211 6 L C 2.403 179.094 176.870 -0.298 0.000 1.107 6 L CA 1.228 55.842 54.840 -0.378 0.000 0.783 6 L CB -1.002 40.630 42.059 -0.712 0.000 0.919 6 L HN 0.287 nan 8.230 nan 0.000 0.442 7 K N 1.117 121.392 120.400 -0.208 0.000 2.366 7 K HA -0.222 4.098 4.320 0.000 0.000 0.202 7 K C 0.172 176.737 176.600 -0.060 0.000 1.045 7 K CA 2.047 58.260 56.287 -0.123 0.000 0.934 7 K CB -0.557 31.888 32.500 -0.092 0.000 0.746 7 K HN 0.520 nan 8.250 nan 0.000 0.470 8 D N -0.266 120.095 120.400 -0.065 0.000 2.696 8 D HA 0.180 4.820 4.640 0.000 0.000 0.269 8 D C -0.570 175.698 176.300 -0.054 0.000 1.319 8 D CA -0.634 53.343 54.000 -0.038 0.000 0.826 8 D CB 0.529 41.313 40.800 -0.028 0.000 1.086 8 D HN -0.071 nan 8.370 nan 0.000 0.481 9 K N 0.695 121.064 120.400 -0.053 0.000 2.328 9 K HA 0.432 4.752 4.320 0.000 0.000 0.246 9 K C -0.321 176.261 176.600 -0.030 0.000 0.955 9 K CA -0.685 55.552 56.287 -0.084 0.000 0.817 9 K CB 2.231 34.615 32.500 -0.192 0.000 1.208 9 K HN -0.015 nan 8.250 nan 0.000 0.432 10 K N 1.700 121.977 120.400 -0.206 0.000 2.248 10 K HA 0.304 4.625 4.320 0.000 0.000 0.281 10 K C -0.415 176.022 176.600 -0.272 0.000 1.054 10 K CA -0.758 55.288 56.287 -0.402 0.000 0.903 10 K CB 0.787 32.609 32.500 -1.130 0.000 1.077 10 K HN 0.209 nan 8.250 nan 0.000 0.474 11 L N 4.785 125.943 121.223 -0.110 0.000 2.296 11 L HA 0.425 4.765 4.340 0.000 0.000 0.286 11 L C -1.499 175.466 176.870 0.158 0.000 1.023 11 L CA -0.852 53.903 54.840 -0.142 0.000 0.812 11 L CB 1.157 42.804 42.059 -0.686 0.000 1.223 11 L HN 0.492 nan 8.230 nan 0.000 0.421 12 L N 6.534 127.875 121.223 0.197 0.000 2.305 12 L HA 0.617 4.957 4.340 0.000 0.000 0.284 12 L C -1.049 175.953 176.870 0.219 0.000 1.013 12 L CA -0.032 54.985 54.840 0.295 0.000 0.819 12 L CB 1.235 43.469 42.059 0.292 0.000 1.227 12 L HN 0.582 nan 8.230 nan 0.000 0.417 13 I N 4.782 125.443 120.570 0.152 0.000 2.362 13 I HA 0.475 4.646 4.170 0.000 0.000 0.289 13 I C 0.573 176.748 176.117 0.097 0.000 0.994 13 I CA -0.411 60.932 61.300 0.072 0.000 1.158 13 I CB 1.720 39.739 38.000 0.032 0.000 1.315 13 I HN 0.783 nan 8.210 nan 0.000 0.451 14 G N 7.577 116.408 108.800 0.052 0.000 2.319 14 G HA2 0.639 4.599 3.960 0.000 0.000 0.308 14 G HA3 0.639 4.599 3.960 0.000 0.000 0.308 14 G C -0.471 174.415 174.900 -0.022 0.000 1.117 14 G CA -0.380 44.761 45.100 0.069 0.000 0.903 14 G HN 0.493 nan 8.290 nan 0.000 0.436 15 I N 1.770 122.337 120.570 -0.005 0.000 2.336 15 I HA 0.284 4.454 4.170 0.000 0.000 0.292 15 I C 0.160 176.270 176.117 -0.011 0.000 0.991 15 I CA -0.591 60.693 61.300 -0.027 0.000 1.227 15 I CB 1.456 39.440 38.000 -0.027 0.000 1.366 15 I HN 0.304 nan 8.210 nan 0.000 0.466 16 C N 3.323 122.617 119.300 -0.009 0.000 2.564 16 C HA 0.594 5.054 4.460 0.000 0.000 0.381 16 C C 1.070 176.064 174.990 0.006 0.000 1.297 16 C CA -0.646 58.378 59.018 0.009 0.000 1.846 16 C CB 1.451 29.209 27.740 0.029 0.000 2.198 16 C HN 0.908 nan 8.230 nan 0.000 0.507 17 G N 1.403 110.212 108.800 0.015 0.000 2.469 17 G HA2 0.435 4.396 3.960 0.000 0.000 0.293 17 G HA3 0.435 4.396 3.960 0.000 0.000 0.293 17 G C -0.194 174.715 174.900 0.015 0.000 0.982 17 G CA 0.504 45.613 45.100 0.015 0.000 1.401 17 G HN 0.850 nan 8.290 nan 0.000 0.453 18 S N 2.222 117.926 115.700 0.008 0.000 2.537 18 S HA 0.319 4.789 4.470 0.000 0.000 0.271 18 S C 1.096 175.696 174.600 0.001 0.000 1.148 18 S CA -0.836 57.367 58.200 0.006 0.000 0.868 18 S CB 1.027 64.227 63.200 0.001 0.000 1.115 18 S HN 0.189 nan 8.310 nan 0.000 0.461 19 I N 3.367 123.939 120.570 0.003 0.000 2.335 19 I HA -0.113 4.057 4.170 0.000 0.000 0.251 19 I C 2.614 178.728 176.117 -0.005 0.000 1.129 19 I CA 2.115 63.416 61.300 0.002 0.000 1.402 19 I CB -1.470 36.533 38.000 0.004 0.000 1.069 19 I HN 0.891 nan 8.210 nan 0.000 0.424 20 S N -0.312 115.381 115.700 -0.012 0.000 2.500 20 S HA -0.085 4.385 4.470 0.000 0.000 0.239 20 S C 1.945 176.524 174.600 -0.035 0.000 0.989 20 S CA 1.094 59.283 58.200 -0.019 0.000 0.951 20 S CB -0.390 62.794 63.200 -0.028 0.000 0.759 20 S HN 0.348 nan 8.310 nan 0.000 0.523 21 S N 1.333 117.012 115.700 -0.034 0.000 2.423 21 S HA 0.009 4.479 4.470 0.000 0.000 0.231 21 S C 1.768 176.355 174.600 -0.021 0.000 1.014 21 S CA 1.010 59.185 58.200 -0.041 0.000 0.965 21 S CB -0.448 62.737 63.200 -0.025 0.000 0.785 21 S HN 0.508 nan 8.310 nan 0.000 0.495 22 V N 1.370 121.279 119.914 -0.008 0.000 2.594 22 V HA -0.113 4.007 4.120 0.000 0.000 0.253 22 V C 2.268 178.351 176.094 -0.017 0.000 1.069 22 V CA 1.787 64.088 62.300 0.003 0.000 1.082 22 V CB -1.126 30.702 31.823 0.008 0.000 0.680 22 V HN 0.589 nan 8.190 nan 0.000 0.469 23 G N -0.874 107.911 108.800 -0.024 0.000 3.141 23 G HA2 -0.005 3.956 3.960 0.000 0.000 0.218 23 G HA3 -0.005 3.956 3.960 0.000 0.000 0.218 23 G C 1.260 176.140 174.900 -0.033 0.000 1.170 23 G CA -0.130 44.947 45.100 -0.038 0.000 0.769 23 G HN 0.424 nan 8.290 nan 0.000 0.546 24 I N 2.245 122.788 120.570 -0.044 0.000 2.479 24 I HA -0.241 3.929 4.170 0.000 0.000 0.258 24 I C 2.879 178.942 176.117 -0.091 0.000 1.165 24 I CA 1.604 62.881 61.300 -0.039 0.000 1.422 24 I CB 0.020 37.984 38.000 -0.061 0.000 1.087 24 I HN 0.269 nan 8.210 nan 0.000 0.441 25 S N -1.320 114.195 115.700 -0.309 0.000 2.399 25 S HA -0.173 4.297 4.470 0.000 0.000 0.231 25 S C 2.094 176.485 174.600 -0.349 0.000 1.022 25 S CA 1.320 59.153 58.200 -0.611 0.000 0.983 25 S CB -0.851 61.451 63.200 -1.497 0.000 0.803 25 S HN 0.491 nan 8.310 nan 0.000 0.480 26 S N 1.270 116.815 115.700 -0.259 0.000 2.370 26 S HA -0.072 4.398 4.470 0.000 0.000 0.226 26 S C 1.586 175.957 174.600 -0.380 0.000 1.033 26 S CA 1.640 59.666 58.200 -0.291 0.000 1.011 26 S CB -0.623 62.377 63.200 -0.334 0.000 0.852 26 S HN 0.705 nan 8.310 nan 0.000 0.457 27 Y N 0.847 120.912 120.300 -0.391 0.000 2.206 27 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 27 Y C 2.223 177.688 175.900 -0.725 0.000 1.123 27 Y CA 0.224 57.897 58.100 -0.712 0.000 1.142 27 Y CB -0.778 37.306 38.460 -0.626 0.000 1.006 27 Y HN 0.093 nan 8.280 nan 0.000 0.518 28 L N -0.187 120.943 121.223 -0.155 0.000 2.013 28 L HA -0.244 4.096 4.340 0.000 0.000 0.212 28 L C 2.200 179.110 176.870 0.066 0.000 1.073 28 L CA 1.737 56.578 54.840 0.002 0.000 0.753 28 L CB -1.051 41.051 42.059 0.072 0.000 0.890 28 L HN 0.244 nan 8.230 nan 0.000 0.432 29 L N -2.871 118.366 121.223 0.024 0.000 2.156 29 L HA -0.228 4.112 4.340 0.000 0.000 0.208 29 L C 2.422 179.378 176.870 0.144 0.000 1.095 29 L CA 0.861 55.761 54.840 0.100 0.000 0.770 29 L CB -0.613 41.485 42.059 0.066 0.000 0.914 29 L HN 0.268 nan 8.230 nan 0.000 0.439 30 Y N 0.047 120.316 120.300 -0.051 0.000 2.242 30 Y HA -0.199 4.352 4.550 0.000 0.000 0.291 30 Y C 2.153 178.314 175.900 0.436 0.000 1.137 30 Y CA 1.256 59.399 58.100 0.072 0.000 1.181 30 Y CB -0.082 38.287 38.460 -0.152 0.000 0.989 30 Y HN 0.004 nan 8.280 nan 0.000 0.527 31 F N 0.470 120.594 119.950 0.290 0.000 2.558 31 F HA 0.044 4.571 4.527 0.000 0.000 0.298 31 F C 2.238 178.311 175.800 0.455 0.000 1.119 31 F CA 0.657 58.904 58.000 0.412 0.000 1.451 31 F CB -0.997 38.195 39.000 0.320 0.000 1.091 31 F HN 0.031 nan 8.300 nan 0.000 0.563 32 K N 0.872 121.528 120.400 0.427 0.000 2.113 32 K HA -0.187 4.133 4.320 0.000 0.000 0.208 32 K C 2.038 178.749 176.600 0.185 0.000 1.047 32 K CA 1.825 58.282 56.287 0.283 0.000 0.928 32 K CB -0.092 32.518 32.500 0.184 0.000 0.716 32 K HN 0.264 nan 8.250 nan 0.000 0.446 33 S N -1.035 114.693 115.700 0.048 0.000 2.527 33 S HA 0.017 4.487 4.470 0.000 0.000 0.222 33 S C 1.376 175.744 174.600 -0.386 0.000 0.985 33 S CA 0.055 58.118 58.200 -0.229 0.000 0.921 33 S CB -0.182 62.753 63.200 -0.441 0.000 0.772 33 S HN 0.253 nan 8.310 nan 0.000 0.529 34 F N 0.520 120.433 119.950 -0.063 0.000 2.714 34 F HA 0.491 5.019 4.527 0.000 0.000 0.294 34 F C 0.274 175.771 175.800 -0.506 0.000 1.120 34 F CA -0.740 57.076 58.000 -0.307 0.000 1.398 34 F CB 0.094 38.819 39.000 -0.458 0.000 1.120 34 F HN 0.084 nan 8.300 nan 0.000 0.589 35 F N -0.111 119.908 119.950 0.115 0.000 2.556 35 F HA 0.377 4.904 4.527 0.000 0.000 0.327 35 F C 1.352 177.169 175.800 0.029 0.000 1.059 35 F CA -1.517 56.508 58.000 0.041 0.000 0.953 35 F CB 1.166 40.188 39.000 0.037 0.000 1.227 35 F HN -0.414 nan 8.300 nan 0.000 0.478 36 K N 0.248 120.768 120.400 0.200 0.000 2.057 36 K HA -0.069 4.251 4.320 0.000 0.000 0.207 36 K C -0.070 176.625 176.600 0.159 0.000 1.049 36 K CA 1.654 58.011 56.287 0.118 0.000 0.931 36 K CB 0.210 32.743 32.500 0.054 0.000 0.714 36 K HN 0.752 nan 8.250 nan 0.000 0.440 37 E N -0.337 119.989 120.200 0.210 0.000 2.378 37 E HA 0.277 4.627 4.350 0.000 0.000 0.283 37 E C -1.707 175.077 176.600 0.307 0.000 0.979 37 E CA -0.556 56.002 56.400 0.263 0.000 0.795 37 E CB 1.394 31.293 29.700 0.332 0.000 1.221 37 E HN 0.108 nan 8.360 nan 0.000 0.428 38 I N 3.324 124.060 120.570 0.277 0.000 2.466 38 I HA 0.532 4.702 4.170 0.000 0.000 0.289 38 I C -0.165 176.065 176.117 0.189 0.000 1.026 38 I CA -0.693 60.742 61.300 0.224 0.000 1.078 38 I CB 1.880 39.963 38.000 0.138 0.000 1.249 38 I HN 0.338 nan 8.210 nan 0.000 0.429 39 R N 3.843 124.453 120.500 0.185 0.000 2.888 39 R HA 0.873 5.213 4.340 0.000 0.000 0.266 39 R C -1.349 174.979 176.300 0.047 0.000 1.020 39 R CA -0.960 55.141 56.100 0.002 0.000 0.963 39 R CB 2.948 33.091 30.300 -0.262 0.000 1.197 39 R HN 0.296 nan 8.270 nan 0.000 0.481 40 V N 1.096 120.998 119.914 -0.021 0.000 2.823 40 V HA 0.511 4.631 4.120 0.000 0.000 0.312 40 V C -1.091 175.039 176.094 0.059 0.000 1.072 40 V CA -0.789 61.525 62.300 0.023 0.000 0.937 40 V CB 2.257 34.069 31.823 -0.018 0.000 1.013 40 V HN 0.455 nan 8.190 nan 0.000 0.430 41 V N 5.671 125.644 119.914 0.098 0.000 2.577 41 V HA 0.662 4.782 4.120 0.000 0.000 0.303 41 V C -0.621 175.503 176.094 0.050 0.000 1.042 41 V CA -0.319 62.041 62.300 0.100 0.000 0.872 41 V CB 1.720 33.600 31.823 0.094 0.000 0.998 41 V HN 0.902 nan 8.190 nan 0.000 0.423 42 M N 4.917 124.521 119.600 0.008 0.000 2.724 42 M HA 0.603 5.083 4.480 0.000 0.000 0.310 42 M C 0.077 176.358 176.300 -0.032 0.000 1.217 42 M CA -0.674 54.617 55.300 -0.015 0.000 0.894 42 M CB 2.331 34.907 32.600 -0.040 0.000 1.719 42 M HN 0.706 nan 8.290 nan 0.000 0.479 43 T N -2.515 112.024 114.554 -0.026 0.000 2.927 43 T HA 0.329 4.679 4.350 0.000 0.000 0.281 43 T C 0.909 175.577 174.700 -0.053 0.000 0.998 43 T CA -0.905 61.175 62.100 -0.034 0.000 1.019 43 T CB 1.757 70.624 68.868 -0.002 0.000 1.061 43 T HN 0.712 nan 8.240 nan 0.000 0.518 44 K N 0.635 120.999 120.400 -0.059 0.000 2.044 44 K HA -0.153 4.167 4.320 0.000 0.000 0.210 44 K C 2.024 178.640 176.600 0.026 0.000 1.049 44 K CA 2.246 58.521 56.287 -0.021 0.000 0.927 44 K CB -1.207 31.311 32.500 0.031 0.000 0.713 44 K HN 0.786 nan 8.250 nan 0.000 0.443 45 T N 1.065 115.632 114.554 0.020 0.000 2.746 45 T HA -0.107 4.243 4.350 0.000 0.000 0.267 45 T C 1.948 176.660 174.700 0.020 0.000 1.039 45 T CA 1.470 63.584 62.100 0.025 0.000 1.142 45 T CB -0.317 68.565 68.868 0.022 0.000 0.866 45 T HN 0.402 nan 8.240 nan 0.000 0.444 46 A N 1.662 124.488 122.820 0.009 0.000 1.908 46 A HA -0.167 4.153 4.320 0.000 0.000 0.218 46 A C 2.233 179.823 177.584 0.010 0.000 1.181 46 A CA 1.676 53.716 52.037 0.005 0.000 0.627 46 A CB -0.595 18.402 19.000 -0.005 0.000 0.818 46 A HN 0.548 nan 8.150 nan 0.000 0.445 47 E N -0.379 119.827 120.200 0.009 0.000 2.153 47 E HA -0.182 4.168 4.350 0.000 0.000 0.194 47 E C 1.275 177.899 176.600 0.039 0.000 0.988 47 E CA 1.083 57.495 56.400 0.020 0.000 0.811 47 E CB -0.154 29.566 29.700 0.034 0.000 0.746 47 E HN 0.541 nan 8.360 nan 0.000 0.466 48 D N 0.383 120.810 120.400 0.046 0.000 2.178 48 D HA -0.109 4.531 4.640 0.000 0.000 0.202 48 D C 1.958 178.278 176.300 0.035 0.000 0.974 48 D CA 0.703 54.728 54.000 0.043 0.000 0.841 48 D CB 0.020 40.845 40.800 0.041 0.000 0.953 48 D HN 0.196 nan 8.370 nan 0.000 0.478 49 L N -0.229 121.012 121.223 0.030 0.000 2.068 49 L HA 0.130 4.470 4.340 0.000 0.000 0.204 49 L C 1.124 178.015 176.870 0.035 0.000 1.076 49 L CA 0.543 55.400 54.840 0.028 0.000 0.753 49 L CB 0.467 42.539 42.059 0.021 0.000 0.910 49 L HN -0.048 nan 8.230 nan 0.000 0.439 50 I N 0.176 120.768 120.570 0.037 0.000 2.497 50 I HA 0.323 4.493 4.170 0.000 0.000 0.284 50 I C -2.486 173.658 176.117 0.045 0.000 1.060 50 I CA -2.210 59.122 61.300 0.053 0.000 1.071 50 I CB 2.129 40.166 38.000 0.061 0.000 1.216 50 I HN -0.212 nan 8.210 nan 0.000 0.442 51 P HA 0.001 nan 4.420 nan 0.000 0.264 51 P C 0.375 177.662 177.300 -0.021 0.000 1.179 51 P CA 0.277 63.391 63.100 0.023 0.000 0.763 51 P CB 0.825 32.563 31.700 0.064 0.000 0.806 52 A N 3.655 126.409 122.820 -0.111 0.000 1.940 52 A HA -0.265 4.055 4.320 0.000 0.000 0.219 52 A C 1.827 179.278 177.584 -0.223 0.000 1.176 52 A CA 1.579 53.504 52.037 -0.186 0.000 0.631 52 A CB -1.396 17.445 19.000 -0.266 0.000 0.814 52 A HN 0.627 nan 8.150 nan 0.000 0.446 53 H N -0.282 118.713 119.070 -0.124 0.000 2.421 53 H HA -0.067 4.489 4.556 0.000 0.000 0.298 53 H C 2.252 177.386 175.328 -0.323 0.000 1.087 53 H CA 1.778 57.683 56.048 -0.239 0.000 1.330 53 H CB -0.675 28.997 29.762 -0.150 0.000 1.388 53 H HN 0.492 nan 8.280 nan 0.000 0.526 54 T N 0.537 115.115 114.554 0.041 0.000 2.701 54 T HA -0.069 4.281 4.350 0.000 0.000 0.263 54 T C 2.390 177.141 174.700 0.084 0.000 1.040 54 T CA 1.238 63.442 62.100 0.174 0.000 1.147 54 T CB -0.477 68.531 68.868 0.235 0.000 0.865 54 T HN 0.100 nan 8.240 nan 0.000 0.426 55 V N 2.725 122.693 119.914 0.090 0.000 2.688 55 V HA -0.162 3.959 4.120 0.000 0.000 0.256 55 V C 2.702 178.785 176.094 -0.018 0.000 1.084 55 V CA 1.818 64.212 62.300 0.157 0.000 1.103 55 V CB -1.116 30.752 31.823 0.074 0.000 0.688 55 V HN 0.672 nan 8.190 nan 0.000 0.480 56 S N -1.196 114.360 115.700 -0.239 0.000 2.515 56 S HA -0.115 4.355 4.470 0.000 0.000 0.231 56 S C 1.669 176.035 174.600 -0.390 0.000 0.987 56 S CA 0.706 58.712 58.200 -0.323 0.000 0.936 56 S CB -0.667 62.305 63.200 -0.381 0.000 0.766 56 S HN 0.659 nan 8.310 nan 0.000 0.528 57 Y N 0.291 120.366 120.300 -0.375 0.000 2.583 57 Y HA 0.277 4.827 4.550 0.000 0.000 0.293 57 Y C 0.748 176.268 175.900 -0.633 0.000 1.157 57 Y CA 0.156 57.910 58.100 -0.576 0.000 1.315 57 Y CB -0.170 37.778 38.460 -0.854 0.000 1.021 57 Y HN 0.347 nan 8.280 nan 0.000 0.536 58 F N -1.311 118.706 119.950 0.111 0.000 2.698 58 F HA 0.320 4.847 4.527 0.000 0.000 0.304 58 F C 0.508 176.341 175.800 0.054 0.000 1.108 58 F CA -0.847 57.203 58.000 0.082 0.000 1.263 58 F CB 0.255 39.299 39.000 0.072 0.000 1.013 58 F HN 0.029 nan 8.300 nan 0.000 0.532 59 C N -3.190 116.189 119.300 0.131 0.000 3.284 59 C HA 0.370 4.830 4.460 0.000 0.000 0.348 59 C C 0.632 175.640 174.990 0.030 0.000 1.448 59 C CA -0.823 58.252 59.018 0.095 0.000 1.223 59 C CB 0.998 28.787 27.740 0.080 0.000 1.588 59 C HN 0.144 nan 8.230 nan 0.000 0.451 60 D N -0.123 120.299 120.400 0.035 0.000 2.249 60 D HA 0.142 4.782 4.640 0.000 0.000 0.205 60 D C 0.192 176.484 176.300 -0.013 0.000 0.962 60 D CA 1.972 55.983 54.000 0.018 0.000 0.860 60 D CB 0.017 40.851 40.800 0.058 0.000 0.955 60 D HN 0.769 nan 8.370 nan 0.000 0.505 61 H N -1.403 117.527 119.070 -0.233 0.000 3.094 61 H HA 0.319 4.875 4.556 0.000 0.000 0.335 61 H C -1.929 173.126 175.328 -0.455 0.000 1.254 61 H CA -0.571 55.243 56.048 -0.391 0.000 1.240 61 H CB 1.241 30.660 29.762 -0.571 0.000 1.936 61 H HN -0.335 nan 8.280 nan 0.000 0.536 62 V N 4.965 124.241 119.914 -1.062 0.000 2.407 62 V HA 0.280 4.400 4.120 0.000 0.000 0.291 62 V C -0.904 174.692 176.094 -0.830 0.000 1.018 62 V CA -0.633 61.247 62.300 -0.700 0.000 0.842 62 V CB 0.883 32.451 31.823 -0.425 0.000 0.996 62 V HN 0.654 nan 8.190 nan 0.000 0.426 63 Y N 2.577 122.632 120.300 -0.408 0.000 2.383 63 Y HA 0.472 5.022 4.550 0.000 0.000 0.344 63 Y C 0.919 176.713 175.900 -0.176 0.000 0.986 63 Y CA 0.199 58.030 58.100 -0.448 0.000 1.175 63 Y CB 1.681 39.859 38.460 -0.470 0.000 1.152 63 Y HN 0.619 nan 8.280 nan 0.000 0.511 64 S N 1.677 117.451 115.700 0.123 0.000 2.617 64 S HA 0.122 4.592 4.470 0.000 0.000 0.283 64 S C 1.183 175.803 174.600 0.034 0.000 1.189 64 S CA -0.650 57.566 58.200 0.027 0.000 1.036 64 S CB 1.302 64.501 63.200 -0.002 0.000 1.014 64 S HN 0.814 nan 8.310 nan 0.000 0.522 65 E N 1.541 121.625 120.200 -0.194 0.000 2.204 65 E HA -0.137 4.213 4.350 0.000 0.000 0.195 65 E C 1.042 177.548 176.600 -0.157 0.000 0.990 65 E CA 1.681 57.960 56.400 -0.201 0.000 0.821 65 E CB -0.170 29.342 29.700 -0.312 0.000 0.750 65 E HN 0.757 nan 8.360 nan 0.000 0.477 66 H N -0.399 118.690 119.070 0.031 0.000 2.556 66 H HA 0.248 4.804 4.556 0.000 0.000 0.268 66 H C 1.322 176.639 175.328 -0.018 0.000 0.996 66 H CA 0.710 56.760 56.048 0.003 0.000 1.157 66 H CB -0.475 29.281 29.762 -0.009 0.000 1.355 66 H HN 0.267 nan 8.280 nan 0.000 0.597 67 G N 0.843 109.676 108.800 0.054 0.000 2.593 67 G HA2 -0.333 3.627 3.960 0.000 0.000 0.237 67 G HA3 -0.333 3.627 3.960 0.000 0.000 0.237 67 G C 0.561 175.366 174.900 -0.158 0.000 1.312 67 G CA 0.437 45.450 45.100 -0.145 0.000 0.896 67 G HN 0.422 nan 8.290 nan 0.000 0.574 68 E N -0.904 119.135 120.200 -0.269 0.000 2.184 68 E HA 0.149 4.499 4.350 0.000 0.000 0.194 68 E C 0.986 177.569 176.600 -0.028 0.000 0.978 68 E CA 0.016 56.364 56.400 -0.087 0.000 0.998 68 E CB 0.274 29.930 29.700 -0.072 0.000 1.240 68 E HN 0.336 nan 8.360 nan 0.000 0.492 69 N N -0.094 118.582 118.700 -0.039 0.000 2.546 69 N HA 0.179 4.919 4.740 0.000 0.000 0.286 69 N C -0.191 175.305 175.510 -0.022 0.000 1.259 69 N CA 0.724 53.765 53.050 -0.015 0.000 0.939 69 N CB 1.332 39.815 38.487 -0.007 0.000 1.243 69 N HN 0.474 nan 8.380 nan 0.000 0.511 70 G N 0.726 109.509 108.800 -0.028 0.000 2.175 70 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 70 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 70 G C 0.183 175.062 174.900 -0.035 0.000 0.982 70 G CA -0.168 44.919 45.100 -0.021 0.000 0.641 70 G HN 0.384 nan 8.290 nan 0.000 0.527 71 K N 1.042 121.401 120.400 -0.068 0.000 2.240 71 K HA 0.511 4.831 4.320 0.000 0.000 0.271 71 K C 0.479 177.000 176.600 -0.133 0.000 1.018 71 K CA -1.024 55.217 56.287 -0.077 0.000 0.874 71 K CB 0.454 32.913 32.500 -0.068 0.000 1.098 71 K HN 0.016 nan 8.250 nan 0.000 0.458 72 R N 2.883 123.338 120.500 -0.075 0.000 2.570 72 R HA 0.030 4.370 4.340 0.000 0.000 0.277 72 R C -0.170 176.099 176.300 -0.051 0.000 1.039 72 R CA 0.147 56.212 56.100 -0.059 0.000 1.065 72 R CB -0.182 30.111 30.300 -0.011 0.000 0.964 72 R HN 0.672 nan 8.270 nan 0.000 0.428 73 H N -0.475 118.620 119.070 0.041 0.000 2.771 73 H HA 0.012 4.568 4.556 0.000 0.000 0.364 73 H C 0.374 175.694 175.328 -0.013 0.000 1.133 73 H CA 0.607 56.672 56.048 0.030 0.000 1.423 73 H CB 0.744 30.542 29.762 0.060 0.000 1.425 73 H HN 0.405 nan 8.280 nan 0.000 0.606 74 S N 0.731 116.489 115.700 0.097 0.000 2.465 74 S HA 0.020 4.490 4.470 0.000 0.000 0.279 74 S C 1.081 175.675 174.600 -0.009 0.000 1.201 74 S CA -0.594 57.647 58.200 0.067 0.000 1.053 74 S CB -0.023 63.185 63.200 0.013 0.000 0.953 74 S HN 0.796 nan 8.310 nan 0.000 0.488 75 H N 3.492 122.507 119.070 -0.093 0.000 2.389 75 H HA -0.023 4.533 4.556 0.000 0.000 0.299 75 H C 1.826 177.095 175.328 -0.099 0.000 1.081 75 H CA 1.498 57.476 56.048 -0.117 0.000 1.345 75 H CB -0.347 29.374 29.762 -0.069 0.000 1.393 75 H HN 0.454 nan 8.280 nan 0.000 0.520 76 V N -0.466 119.038 119.914 -0.683 0.000 2.453 76 V HA -0.144 3.976 4.120 0.000 0.000 0.247 76 V C 2.035 178.011 176.094 -0.198 0.000 1.048 76 V CA 1.608 63.639 62.300 -0.449 0.000 1.049 76 V CB -0.101 31.458 31.823 -0.440 0.000 0.672 76 V HN 0.290 nan 8.190 nan 0.000 0.457 77 E N 1.453 121.560 120.200 -0.156 0.000 2.047 77 E HA -0.096 4.254 4.350 0.000 0.000 0.191 77 E C 2.312 178.884 176.600 -0.047 0.000 0.987 77 E CA 2.064 58.422 56.400 -0.070 0.000 0.799 77 E CB -0.381 29.283 29.700 -0.060 0.000 0.752 77 E HN 0.896 nan 8.360 nan 0.000 0.449 78 I N -1.948 118.509 120.570 -0.187 0.000 2.439 78 I HA 0.062 4.232 4.170 0.000 0.000 0.251 78 I C 2.222 178.310 176.117 -0.049 0.000 1.139 78 I CA 1.505 62.675 61.300 -0.217 0.000 1.438 78 I CB -0.667 36.948 38.000 -0.642 0.000 1.085 78 I HN -0.081 nan 8.210 nan 0.000 0.427 79 G N 1.241 109.977 108.800 -0.107 0.000 2.418 79 G HA2 -0.161 3.800 3.960 0.000 0.000 0.217 79 G HA3 -0.161 3.800 3.960 0.000 0.000 0.217 79 G C 1.882 176.857 174.900 0.126 0.000 1.158 79 G CA 0.437 45.515 45.100 -0.036 0.000 0.771 79 G HN 0.345 nan 8.290 nan 0.000 0.545 80 R N -1.252 119.279 120.500 0.051 0.000 2.093 80 R HA -0.014 4.326 4.340 0.000 0.000 0.224 80 R C 2.228 178.585 176.300 0.095 0.000 1.101 80 R CA 0.786 56.910 56.100 0.040 0.000 0.979 80 R CB -0.379 29.919 30.300 -0.004 0.000 0.877 80 R HN 0.530 nan 8.270 nan 0.000 0.441 81 W N 1.992 123.283 121.300 -0.015 0.000 2.321 81 W HA -0.120 4.540 4.660 0.000 0.000 0.306 81 W C 0.441 176.993 176.519 0.054 0.000 1.217 81 W CA 1.354 58.706 57.345 0.011 0.000 1.257 81 W CB -0.135 29.322 29.460 -0.005 0.000 1.145 81 W HN -0.040 nan 8.180 nan 0.000 0.509 82 A N 1.215 124.106 122.820 0.120 0.000 2.354 82 A HA 0.137 4.457 4.320 0.000 0.000 0.269 82 A C 0.803 178.445 177.584 0.097 0.000 1.109 82 A CA 0.275 52.270 52.037 -0.070 0.000 0.800 82 A CB 0.308 19.432 19.000 0.207 0.000 1.045 82 A HN 0.347 nan 8.150 nan 0.000 0.489 83 D N 0.786 121.186 120.400 -0.000 0.000 2.262 83 D HA 0.151 4.791 4.640 0.000 0.000 0.212 83 D C 0.082 176.583 176.300 0.334 0.000 0.964 83 D CA 1.294 55.383 54.000 0.150 0.000 0.875 83 D CB 0.273 41.043 40.800 -0.050 0.000 0.996 83 D HN 0.536 nan 8.370 nan 0.000 0.497 84 I N 0.465 121.154 120.570 0.198 0.000 2.498 84 I HA 0.171 4.341 4.170 0.000 0.000 0.290 84 I C -1.337 174.846 176.117 0.110 0.000 1.032 84 I CA -1.044 60.382 61.300 0.208 0.000 1.073 84 I CB 2.453 40.485 38.000 0.052 0.000 1.251 84 I HN -0.206 nan 8.210 nan 0.000 0.426 85 Y N 7.029 127.231 120.300 -0.163 0.000 2.345 85 Y HA 0.545 5.095 4.550 0.000 0.000 0.331 85 Y C -0.863 174.927 175.900 -0.183 0.000 0.959 85 Y CA -1.618 56.286 58.100 -0.327 0.000 1.204 85 Y CB 1.390 39.409 38.460 -0.736 0.000 1.135 85 Y HN 0.660 nan 8.280 nan 0.000 0.477 86 C N 8.403 127.557 119.300 -0.244 0.000 2.369 86 C HA 0.679 5.139 4.460 0.000 0.000 0.322 86 C C -0.597 174.145 174.990 -0.414 0.000 1.258 86 C CA -0.845 58.003 59.018 -0.283 0.000 1.487 86 C CB -0.748 26.964 27.740 -0.047 0.000 2.165 86 C HN 0.804 nan 8.230 nan 0.000 0.483 87 I N 7.211 127.472 120.570 -0.515 0.000 2.306 87 I HA 0.457 4.627 4.170 0.000 0.000 0.288 87 I C -0.112 175.950 176.117 -0.091 0.000 1.036 87 I CA 0.076 61.144 61.300 -0.387 0.000 1.221 87 I CB 0.728 38.401 38.000 -0.545 0.000 1.385 87 I HN 0.642 nan 8.210 nan 0.000 0.472 88 I N 9.437 129.934 120.570 -0.123 0.000 2.571 88 I HA 0.497 4.667 4.170 0.000 0.000 0.286 88 I C -2.673 173.326 176.117 -0.197 0.000 1.134 88 I CA -1.847 59.356 61.300 -0.161 0.000 1.052 88 I CB 2.772 40.496 38.000 -0.461 0.000 1.237 88 I HN 0.258 nan 8.210 nan 0.000 0.435 89 P HA 0.390 nan 4.420 nan 0.000 0.282 89 P C -1.258 176.054 177.300 0.021 0.000 1.259 89 P CA -0.495 62.574 63.100 -0.051 0.000 0.826 89 P CB 1.869 33.535 31.700 -0.058 0.000 1.064 90 A N 1.708 124.587 122.820 0.098 0.000 2.292 90 A HA 0.625 4.945 4.320 0.000 0.000 0.319 90 A C 0.543 178.202 177.584 0.125 0.000 1.206 90 A CA -0.350 51.776 52.037 0.149 0.000 0.835 90 A CB 0.113 19.287 19.000 0.290 0.000 1.164 90 A HN 0.602 nan 8.150 nan 0.000 0.505 91 T N -0.494 114.121 114.554 0.101 0.000 2.881 91 T HA 0.557 4.907 4.350 0.000 0.000 0.278 91 T C 1.379 176.127 174.700 0.079 0.000 0.982 91 T CA -0.044 62.106 62.100 0.082 0.000 0.989 91 T CB 1.364 70.268 68.868 0.059 0.000 1.058 91 T HN 1.117 nan 8.240 nan 0.000 0.529 92 A N 1.194 124.056 122.820 0.070 0.000 1.908 92 A HA -0.146 4.174 4.320 0.000 0.000 0.218 92 A C 2.262 179.859 177.584 0.020 0.000 1.181 92 A CA 2.164 54.228 52.037 0.044 0.000 0.627 92 A CB -1.500 17.524 19.000 0.040 0.000 0.818 92 A HN 0.956 nan 8.150 nan 0.000 0.445 93 N N -0.005 118.713 118.700 0.029 0.000 2.018 93 N HA -0.176 4.564 4.740 0.000 0.000 0.196 93 N C 1.519 177.046 175.510 0.028 0.000 1.043 93 N CA 2.012 55.076 53.050 0.023 0.000 0.856 93 N CB -0.282 38.221 38.487 0.028 0.000 1.042 93 N HN 0.284 nan 8.380 nan 0.000 0.423 94 I N 0.780 121.381 120.570 0.051 0.000 2.264 94 I HA -0.211 3.959 4.170 0.000 0.000 0.248 94 I C 2.032 178.178 176.117 0.048 0.000 1.111 94 I CA 0.998 62.346 61.300 0.081 0.000 1.382 94 I CB -1.020 37.059 38.000 0.132 0.000 1.060 94 I HN 0.320 nan 8.210 nan 0.000 0.418 95 L N -0.147 121.069 121.223 -0.011 0.000 2.017 95 L HA -0.148 4.192 4.340 0.000 0.000 0.208 95 L C 2.577 179.376 176.870 -0.117 0.000 1.073 95 L CA 1.595 56.343 54.840 -0.154 0.000 0.745 95 L CB -1.256 40.719 42.059 -0.141 0.000 0.894 95 L HN 0.271 nan 8.230 nan 0.000 0.432 96 G N -1.187 107.578 108.800 -0.058 0.000 2.432 96 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 96 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 96 G C 1.540 176.425 174.900 -0.024 0.000 1.135 96 G CA 0.298 45.372 45.100 -0.044 0.000 0.767 96 G HN 0.372 nan 8.290 nan 0.000 0.550 97 Q N -0.116 119.682 119.800 -0.004 0.000 2.049 97 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 97 Q C 3.052 179.066 176.000 0.023 0.000 0.971 97 Q CA 1.801 57.614 55.803 0.016 0.000 0.833 97 Q CB -0.238 28.520 28.738 0.033 0.000 0.896 97 Q HN 0.640 nan 8.270 nan 0.000 0.434 98 T N -1.081 113.487 114.554 0.023 0.000 2.821 98 T HA -0.031 4.319 4.350 0.000 0.000 0.267 98 T C 1.995 176.701 174.700 0.010 0.000 1.046 98 T CA 0.987 63.110 62.100 0.039 0.000 1.139 98 T CB -0.338 68.576 68.868 0.077 0.000 0.871 98 T HN 0.244 nan 8.240 nan 0.000 0.454 99 A N 2.534 125.323 122.820 -0.052 0.000 1.978 99 A HA -0.070 4.250 4.320 0.000 0.000 0.220 99 A C 2.159 179.745 177.584 0.003 0.000 1.170 99 A CA 1.373 53.389 52.037 -0.036 0.000 0.636 99 A CB -0.496 18.456 19.000 -0.080 0.000 0.810 99 A HN 0.575 nan 8.150 nan 0.000 0.448 100 N N -1.259 117.444 118.700 0.005 0.000 2.203 100 N HA 0.199 4.939 4.740 0.000 0.000 0.207 100 N C 0.891 176.417 175.510 0.027 0.000 1.130 100 N CA 0.811 53.868 53.050 0.013 0.000 0.861 100 N CB 0.711 39.199 38.487 0.001 0.000 1.005 100 N HN 0.580 nan 8.380 nan 0.000 0.507 101 G N 0.729 109.556 108.800 0.045 0.000 2.160 101 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 101 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 101 G C -0.113 174.812 174.900 0.042 0.000 1.008 101 G CA 0.122 45.254 45.100 0.054 0.000 0.724 101 G HN 0.182 nan 8.290 nan 0.000 0.514 102 V N 0.084 120.020 119.914 0.036 0.000 2.532 102 V HA 0.807 4.927 4.120 0.000 0.000 0.295 102 V C 0.534 176.648 176.094 0.033 0.000 1.041 102 V CA 0.144 62.460 62.300 0.027 0.000 0.926 102 V CB 1.816 33.650 31.823 0.018 0.000 0.992 102 V HN 1.385 nan 8.190 nan 0.000 0.457 103 A N 5.379 128.212 122.820 0.022 0.000 2.855 103 A HA 0.531 4.851 4.320 0.000 0.000 0.313 103 A C 0.093 177.676 177.584 -0.001 0.000 1.173 103 A CA -0.354 51.695 52.037 0.020 0.000 0.753 103 A CB 0.799 19.812 19.000 0.021 0.000 1.200 103 A HN 0.625 nan 8.150 nan 0.000 0.442 104 M N 0.904 120.507 119.600 0.006 0.000 2.495 104 M HA 0.125 4.606 4.480 0.000 0.000 0.237 104 M C 0.103 176.401 176.300 -0.004 0.000 1.131 104 M CA 0.516 55.815 55.300 -0.001 0.000 1.032 104 M CB -1.161 31.442 32.600 0.005 0.000 1.513 104 M HN 0.898 nan 8.290 nan 0.000 0.488 105 N N -1.529 117.171 118.700 -0.001 0.000 2.647 105 N HA 0.240 4.980 4.740 0.000 0.000 0.266 105 N C 0.064 175.572 175.510 -0.004 0.000 1.373 105 N CA -0.740 52.307 53.050 -0.005 0.000 0.807 105 N CB 0.730 39.218 38.487 0.002 0.000 1.513 105 N HN -0.169 nan 8.380 nan 0.000 0.505 106 L N 0.393 121.611 121.223 -0.008 0.000 2.083 106 L HA 0.025 4.365 4.340 0.000 0.000 0.209 106 L C 1.494 178.384 176.870 0.033 0.000 1.083 106 L CA 1.519 56.358 54.840 -0.002 0.000 0.752 106 L CB -0.457 41.602 42.059 0.000 0.000 0.899 106 L HN 0.581 nan 8.230 nan 0.000 0.433 107 V N -0.082 119.869 119.914 0.061 0.000 2.287 107 V HA -0.338 3.782 4.120 0.000 0.000 0.248 107 V C 2.740 178.939 176.094 0.176 0.000 1.053 107 V CA 1.850 64.233 62.300 0.140 0.000 1.027 107 V CB -1.304 30.583 31.823 0.107 0.000 0.646 107 V HN 0.610 nan 8.190 nan 0.000 0.447 108 A N -0.776 122.114 122.820 0.118 0.000 1.968 108 A HA -0.170 4.151 4.320 0.000 0.000 0.217 108 A C 2.364 180.018 177.584 0.117 0.000 1.169 108 A CA 2.180 54.292 52.037 0.125 0.000 0.638 108 A CB -0.781 18.270 19.000 0.085 0.000 0.812 108 A HN 0.513 nan 8.150 nan 0.000 0.446 109 T N -0.184 114.414 114.554 0.072 0.000 2.777 109 T HA -0.101 4.249 4.350 0.000 0.000 0.266 109 T C 1.984 176.758 174.700 0.124 0.000 1.040 109 T CA 1.866 64.001 62.100 0.058 0.000 1.141 109 T CB -0.507 68.325 68.868 -0.060 0.000 0.868 109 T HN 0.526 nan 8.240 nan 0.000 0.444 110 T N 2.036 116.638 114.554 0.079 0.000 2.803 110 T HA -0.087 4.263 4.350 0.000 0.000 0.269 110 T C 2.146 176.869 174.700 0.038 0.000 1.052 110 T CA 0.755 62.832 62.100 -0.038 0.000 1.136 110 T CB -0.549 68.127 68.868 -0.319 0.000 0.864 110 T HN 0.148 nan 8.240 nan 0.000 0.467 111 V N 1.457 121.515 119.914 0.240 0.000 2.332 111 V HA -0.148 3.972 4.120 0.000 0.000 0.248 111 V C 2.427 178.678 176.094 0.261 0.000 1.055 111 V CA 1.566 64.062 62.300 0.327 0.000 1.038 111 V CB -0.594 31.382 31.823 0.255 0.000 0.651 111 V HN 0.475 nan 8.190 nan 0.000 0.450 112 L N -0.215 121.129 121.223 0.202 0.000 2.217 112 L HA -0.044 4.296 4.340 0.000 0.000 0.211 112 L C 2.410 179.369 176.870 0.149 0.000 1.107 112 L CA 1.281 56.229 54.840 0.179 0.000 0.783 112 L CB -0.547 41.602 42.059 0.149 0.000 0.919 112 L HN 0.359 nan 8.230 nan 0.000 0.442 113 A N -2.317 120.586 122.820 0.139 0.000 2.218 113 A HA -0.054 4.266 4.320 0.000 0.000 0.209 113 A C 0.958 178.567 177.584 0.041 0.000 1.168 113 A CA -0.065 52.005 52.037 0.055 0.000 0.804 113 A CB -0.535 18.455 19.000 -0.018 0.000 0.834 113 A HN 0.355 nan 8.150 nan 0.000 0.482 114 H N 1.244 120.298 119.070 -0.026 0.000 2.690 114 H HA 0.149 4.705 4.556 0.000 0.000 0.314 114 H C -1.367 173.929 175.328 -0.053 0.000 1.069 114 H CA -1.493 54.530 56.048 -0.042 0.000 1.436 114 H CB 1.437 31.218 29.762 0.032 0.000 1.462 114 H HN 0.116 nan 8.280 nan 0.000 0.511 115 P HA -0.175 nan 4.420 nan 0.000 0.216 115 P C 0.126 177.086 177.300 -0.567 0.000 1.150 115 P CA 1.395 64.159 63.100 -0.560 0.000 0.843 115 P CB 0.502 31.743 31.700 -0.765 0.000 0.787 116 H N -0.287 118.542 119.070 -0.401 0.000 2.530 116 H HA 0.310 4.866 4.556 0.000 0.000 0.342 116 H C 0.457 175.879 175.328 0.156 0.000 1.312 116 H CA -0.780 55.201 56.048 -0.112 0.000 1.376 116 H CB -0.104 29.614 29.762 -0.072 0.000 1.692 116 H HN 0.019 nan 8.280 nan 0.000 0.622 117 N N -0.518 118.395 118.700 0.355 0.000 2.424 117 N HA 0.142 4.882 4.740 0.000 0.000 0.257 117 N C -0.492 175.339 175.510 0.536 0.000 1.250 117 N CA 0.052 53.348 53.050 0.410 0.000 0.946 117 N CB 0.683 39.302 38.487 0.220 0.000 1.175 117 N HN 0.366 nan 8.380 nan 0.000 0.477 118 T N 0.945 115.876 114.554 0.628 0.000 2.855 118 T HA 0.358 4.708 4.350 0.000 0.000 0.281 118 T C -0.245 174.486 174.700 0.051 0.000 1.007 118 T CA -0.501 61.696 62.100 0.162 0.000 1.009 118 T CB 0.832 69.533 68.868 -0.278 0.000 0.983 118 T HN 0.326 nan 8.240 nan 0.000 0.455 119 I N 3.176 123.687 120.570 -0.098 0.000 2.331 119 I HA 0.549 4.719 4.170 0.000 0.000 0.292 119 I C -1.406 174.592 176.117 -0.199 0.000 0.998 119 I CA -0.811 60.476 61.300 -0.021 0.000 1.267 119 I CB 0.271 38.300 38.000 0.049 0.000 1.386 119 I HN 0.439 nan 8.210 nan 0.000 0.476 120 F N 7.082 126.981 119.950 -0.085 0.000 2.422 120 F HA 0.452 4.979 4.527 0.000 0.000 0.333 120 F C -0.514 175.210 175.800 -0.127 0.000 1.095 120 F CA -0.423 57.548 58.000 -0.048 0.000 1.038 120 F CB 1.323 40.295 39.000 -0.047 0.000 1.156 120 F HN 0.283 nan 8.300 nan 0.000 0.483 121 F N 3.273 123.298 119.950 0.125 0.000 2.449 121 F HA 0.413 4.940 4.527 0.000 0.000 0.344 121 F C -2.371 173.468 175.800 0.064 0.000 1.180 121 F CA -2.588 55.452 58.000 0.066 0.000 1.209 121 F CB 0.338 39.327 39.000 -0.018 0.000 1.440 121 F HN 0.188 nan 8.300 nan 0.000 0.526 122 P HA -0.012 nan 4.420 nan 0.000 0.267 122 P C -0.448 176.910 177.300 0.097 0.000 1.201 122 P CA 0.170 63.390 63.100 0.200 0.000 0.775 122 P CB 0.561 32.454 31.700 0.321 0.000 0.854 123 N N 2.455 121.208 118.700 0.088 0.000 2.600 123 N HA 0.415 5.155 4.740 0.000 0.000 0.272 123 N C -1.433 174.111 175.510 0.057 0.000 1.095 123 N CA -0.332 52.729 53.050 0.018 0.000 0.993 123 N CB 0.906 39.396 38.487 0.004 0.000 1.603 123 N HN 0.453 nan 8.380 nan 0.000 0.526 124 M N 0.607 120.238 119.600 0.051 0.000 3.147 124 M HA 0.420 4.900 4.480 0.000 0.000 0.276 124 M C -1.561 174.784 176.300 0.074 0.000 1.211 124 M CA -0.911 54.442 55.300 0.087 0.000 0.820 124 M CB 1.027 33.723 32.600 0.159 0.000 1.621 124 M HN 0.260 nan 8.290 nan 0.000 0.507 125 N N 1.271 120.020 118.700 0.081 0.000 2.492 125 N HA 0.068 4.808 4.740 0.000 0.000 0.260 125 N C 0.212 175.793 175.510 0.118 0.000 1.215 125 N CA 0.519 53.611 53.050 0.071 0.000 0.923 125 N CB 0.686 39.209 38.487 0.060 0.000 1.092 125 N HN 0.675 nan 8.380 nan 0.000 0.448 126 D N 2.275 122.732 120.400 0.095 0.000 2.149 126 D HA -0.169 4.472 4.640 0.000 0.000 0.198 126 D C 1.636 178.035 176.300 0.163 0.000 0.990 126 D CA 1.083 55.169 54.000 0.143 0.000 0.839 126 D CB 0.162 41.012 40.800 0.083 0.000 0.948 126 D HN 0.540 nan 8.370 nan 0.000 0.460 127 L N 0.166 121.451 121.223 0.103 0.000 2.017 127 L HA -0.192 4.148 4.340 0.000 0.000 0.208 127 L C 2.696 179.616 176.870 0.083 0.000 1.073 127 L CA 0.978 55.864 54.840 0.078 0.000 0.745 127 L CB -0.280 41.809 42.059 0.051 0.000 0.894 127 L HN 0.039 nan 8.230 nan 0.000 0.432 128 M N -1.695 117.965 119.600 0.100 0.000 2.132 128 M HA -0.267 4.213 4.480 0.000 0.000 0.263 128 M C 2.223 178.591 176.300 0.114 0.000 1.065 128 M CA 1.766 57.120 55.300 0.090 0.000 1.122 128 M CB -0.553 32.107 32.600 0.099 0.000 1.365 128 M HN 0.452 nan 8.290 nan 0.000 0.411 129 W N 1.749 123.048 121.300 -0.002 0.000 2.374 129 W HA -0.161 4.499 4.660 0.000 0.000 0.288 129 W C 0.978 177.493 176.519 -0.006 0.000 1.218 129 W CA 1.275 58.618 57.345 -0.003 0.000 1.245 129 W CB -0.265 29.196 29.460 0.001 0.000 1.126 129 W HN 0.279 nan 8.180 nan 0.000 0.545 130 N N 1.067 119.774 118.700 0.011 0.000 2.398 130 N HA -0.032 4.708 4.740 0.000 0.000 0.188 130 N C 0.113 175.559 175.510 -0.107 0.000 1.122 130 N CA 0.620 53.626 53.050 -0.074 0.000 0.866 130 N CB -0.105 38.404 38.487 0.037 0.000 0.970 130 N HN -0.117 nan 8.380 nan 0.000 0.462 131 K N 1.032 121.368 120.400 -0.107 0.000 2.350 131 K HA 0.105 4.425 4.320 0.000 0.000 0.279 131 K C 1.238 177.757 176.600 -0.135 0.000 1.027 131 K CA 0.078 56.309 56.287 -0.093 0.000 0.969 131 K CB 0.789 33.252 32.500 -0.062 0.000 0.954 131 K HN 0.007 nan 8.250 nan 0.000 0.474 132 T N 1.273 115.766 114.554 -0.101 0.000 2.624 132 T HA -0.172 4.178 4.350 0.000 0.000 0.268 132 T C 1.949 176.579 174.700 -0.116 0.000 1.041 132 T CA 2.181 64.219 62.100 -0.104 0.000 1.159 132 T CB -0.271 68.555 68.868 -0.070 0.000 0.863 132 T HN 0.480 nan 8.240 nan 0.000 0.434 133 V N 1.223 121.080 119.914 -0.095 0.000 2.324 133 V HA -0.182 3.939 4.120 0.000 0.000 0.250 133 V C 2.626 178.647 176.094 -0.123 0.000 1.060 133 V CA 1.570 63.816 62.300 -0.091 0.000 1.042 133 V CB -1.588 30.195 31.823 -0.066 0.000 0.650 133 V HN 0.335 nan 8.190 nan 0.000 0.450 134 V N 0.744 120.566 119.914 -0.154 0.000 2.255 134 V HA -0.267 3.854 4.120 0.000 0.000 0.247 134 V C 2.756 178.687 176.094 -0.271 0.000 1.051 134 V CA 2.541 64.718 62.300 -0.205 0.000 1.018 134 V CB -1.060 30.615 31.823 -0.247 0.000 0.641 134 V HN 0.593 nan 8.190 nan 0.000 0.445 135 S N -0.442 115.067 115.700 -0.319 0.000 2.359 135 S HA -0.285 4.185 4.470 0.000 0.000 0.224 135 S C 2.101 176.587 174.600 -0.191 0.000 1.035 135 S CA 2.088 60.106 58.200 -0.303 0.000 1.018 135 S CB -0.471 62.567 63.200 -0.270 0.000 0.876 135 S HN 0.589 nan 8.310 nan 0.000 0.448 136 R N 1.440 121.851 120.500 -0.149 0.000 2.081 136 R HA -0.062 4.278 4.340 0.000 0.000 0.235 136 R C 1.948 178.185 176.300 -0.104 0.000 1.131 136 R CA 1.787 57.823 56.100 -0.106 0.000 0.960 136 R CB -0.367 29.883 30.300 -0.084 0.000 0.856 136 R HN 0.484 nan 8.270 nan 0.000 0.436 137 N N 0.061 118.688 118.700 -0.121 0.000 2.084 137 N HA -0.130 4.610 4.740 0.000 0.000 0.190 137 N C 1.751 177.176 175.510 -0.142 0.000 1.030 137 N CA 1.302 54.279 53.050 -0.120 0.000 0.849 137 N CB -0.019 38.394 38.487 -0.124 0.000 1.012 137 N HN 0.155 nan 8.380 nan 0.000 0.423 138 I N 1.321 121.791 120.570 -0.167 0.000 2.163 138 I HA -0.235 3.935 4.170 0.000 0.000 0.243 138 I C 2.456 178.509 176.117 -0.107 0.000 1.085 138 I CA 1.405 62.611 61.300 -0.158 0.000 1.347 138 I CB -1.009 36.893 38.000 -0.163 0.000 1.044 138 I HN 0.229 nan 8.210 nan 0.000 0.408 139 E N 1.347 121.490 120.200 -0.096 0.000 2.038 139 E HA -0.296 4.055 4.350 0.000 0.000 0.195 139 E C 2.110 178.681 176.600 -0.048 0.000 1.000 139 E CA 1.835 58.197 56.400 -0.064 0.000 0.803 139 E CB -0.345 29.317 29.700 -0.064 0.000 0.750 139 E HN 0.345 nan 8.360 nan 0.000 0.448 140 Q N 0.058 119.826 119.800 -0.053 0.000 2.112 140 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 140 Q C 2.242 178.236 176.000 -0.010 0.000 0.987 140 Q CA 1.817 57.600 55.803 -0.033 0.000 0.858 140 Q CB -0.449 28.268 28.738 -0.036 0.000 0.905 140 Q HN 0.459 nan 8.270 nan 0.000 0.420 141 L N -0.611 120.597 121.223 -0.025 0.000 2.046 141 L HA -0.191 4.149 4.340 0.000 0.000 0.208 141 L C 2.592 179.505 176.870 0.070 0.000 1.077 141 L CA 1.557 56.424 54.840 0.044 0.000 0.747 141 L CB -0.300 41.686 42.059 -0.122 0.000 0.896 141 L HN 0.180 nan 8.230 nan 0.000 0.432 142 R N -0.071 120.439 120.500 0.017 0.000 2.070 142 R HA -0.192 4.148 4.340 0.000 0.000 0.233 142 R C 2.381 178.679 176.300 -0.003 0.000 1.137 142 R CA 1.483 57.593 56.100 0.017 0.000 0.945 142 R CB -0.282 30.020 30.300 0.003 0.000 0.845 142 R HN 0.181 nan 8.270 nan 0.000 0.430 143 K N 0.636 121.029 120.400 -0.011 0.000 2.113 143 K HA -0.203 4.117 4.320 0.000 0.000 0.208 143 K C 0.834 177.418 176.600 -0.026 0.000 1.047 143 K CA 1.951 58.228 56.287 -0.017 0.000 0.928 143 K CB -0.020 32.471 32.500 -0.016 0.000 0.716 143 K HN 0.106 nan 8.250 nan 0.000 0.446 144 D N -1.317 119.066 120.400 -0.028 0.000 2.348 144 D HA -0.002 4.638 4.640 0.000 0.000 0.216 144 D C 1.137 177.333 176.300 -0.174 0.000 0.970 144 D CA 1.211 55.171 54.000 -0.067 0.000 0.889 144 D CB 0.571 41.363 40.800 -0.014 0.000 0.912 144 D HN 0.573 nan 8.370 nan 0.000 0.524 145 G N -0.443 108.270 108.800 -0.145 0.000 2.211 145 G HA2 -0.199 3.761 3.960 0.000 0.000 0.201 145 G HA3 -0.199 3.761 3.960 0.000 0.000 0.201 145 G C 0.083 174.906 174.900 -0.128 0.000 0.997 145 G CA -0.424 44.585 45.100 -0.151 0.000 0.652 145 G HN 0.434 nan 8.290 nan 0.000 0.500 146 H N -0.017 119.124 119.070 0.119 0.000 2.547 146 H HA 0.657 5.213 4.556 0.000 0.000 0.362 146 H C 0.675 176.091 175.328 0.147 0.000 1.181 146 H CA -0.025 56.139 56.048 0.194 0.000 1.376 146 H CB 1.191 31.149 29.762 0.326 0.000 1.488 146 H HN 0.230 nan 8.280 nan 0.000 0.583 147 I N 1.787 122.544 120.570 0.311 0.000 2.437 147 I HA 0.204 4.374 4.170 0.000 0.000 0.298 147 I C -0.575 175.650 176.117 0.180 0.000 0.984 147 I CA -0.669 60.731 61.300 0.167 0.000 1.214 147 I CB 1.525 39.583 38.000 0.097 0.000 1.365 147 I HN 0.243 nan 8.210 nan 0.000 0.469 148 V N 6.988 126.944 119.914 0.069 0.000 2.380 148 V HA 0.258 4.378 4.120 0.000 0.000 0.272 148 V C 0.012 176.075 176.094 -0.053 0.000 1.011 148 V CA -0.609 61.715 62.300 0.040 0.000 0.826 148 V CB 1.017 32.861 31.823 0.035 0.000 1.040 148 V HN 0.410 nan 8.190 nan 0.000 0.441 149 I N 3.959 124.377 120.570 -0.253 0.000 2.581 149 I HA 0.130 4.301 4.170 0.000 0.000 0.285 149 I C 1.137 177.184 176.117 -0.117 0.000 1.129 149 I CA 0.258 61.373 61.300 -0.310 0.000 1.397 149 I CB -0.155 37.345 38.000 -0.834 0.000 1.399 149 I HN 0.597 nan 8.210 nan 0.000 0.537 150 E N 8.534 128.724 120.200 -0.017 0.000 2.404 150 E HA 0.203 4.553 4.350 0.000 0.000 0.261 150 E C -2.026 174.516 176.600 -0.096 0.000 1.074 150 E CA -1.264 55.145 56.400 0.016 0.000 0.917 150 E CB 0.323 30.077 29.700 0.089 0.000 0.965 150 E HN 0.396 nan 8.360 nan 0.000 0.433 151 P HA 0.129 nan 4.420 nan 0.000 0.278 151 P C -0.535 176.623 177.300 -0.238 0.000 1.258 151 P CA -0.422 62.516 63.100 -0.269 0.000 0.811 151 P CB 0.992 32.417 31.700 -0.457 0.000 1.063 152 V N -2.127 117.700 119.914 -0.144 0.000 2.667 152 V HA 0.485 4.605 4.120 0.000 0.000 0.308 152 V C 0.070 176.098 176.094 -0.110 0.000 1.048 152 V CA -1.016 61.222 62.300 -0.103 0.000 0.928 152 V CB 1.307 33.105 31.823 -0.041 0.000 1.004 152 V HN 0.452 nan 8.190 nan 0.000 0.444 153 E N 3.279 123.425 120.200 -0.089 0.000 2.383 153 E HA 0.553 4.903 4.350 0.000 0.000 0.264 153 E C -0.847 175.724 176.600 -0.048 0.000 1.050 153 E CA -0.334 56.023 56.400 -0.072 0.000 0.896 153 E CB 1.340 31.011 29.700 -0.049 0.000 0.982 153 E HN 0.706 nan 8.360 nan 0.000 0.424 154 I N -1.990 118.556 120.570 -0.042 0.000 3.263 154 I HA 0.386 4.557 4.170 0.000 0.000 0.314 154 I C -0.595 175.508 176.117 -0.024 0.000 1.269 154 I CA -1.180 60.102 61.300 -0.030 0.000 0.942 154 I CB 0.552 38.533 38.000 -0.031 0.000 1.305 154 I HN 0.322 nan 8.210 nan 0.000 0.474 169 G N 0.856 109.584 108.800 -0.121 0.000 2.663 169 G HA2 0.554 4.514 3.960 0.000 0.000 0.299 169 G HA3 0.554 4.514 3.960 0.000 0.000 0.299 169 G C -1.571 173.304 174.900 -0.041 0.000 1.372 169 G CA -0.942 44.117 45.100 -0.068 0.000 0.781 169 G HN 0.251 nan 8.290 nan 0.000 0.491 170 L N 1.338 122.572 121.223 0.020 0.000 2.395 170 L HA 0.415 4.755 4.340 0.000 0.000 0.269 170 L C 0.887 177.841 176.870 0.139 0.000 1.133 170 L CA -0.988 53.908 54.840 0.095 0.000 0.812 170 L CB 1.217 43.323 42.059 0.079 0.000 1.125 170 L HN 0.514 nan 8.230 nan 0.000 0.452 171 I N -0.578 120.107 120.570 0.191 0.000 2.634 171 I HA 0.159 4.329 4.170 0.000 0.000 0.284 171 I C 0.642 176.853 176.117 0.157 0.000 1.124 171 I CA -0.348 61.042 61.300 0.150 0.000 1.417 171 I CB 0.515 38.616 38.000 0.167 0.000 1.396 171 I HN 0.713 nan 8.210 nan 0.000 0.571 172 T N 3.690 118.251 114.554 0.012 0.000 2.848 172 T HA 0.039 4.389 4.350 0.000 0.000 0.340 172 T C -1.633 172.919 174.700 -0.246 0.000 1.091 172 T CA -0.329 61.669 62.100 -0.169 0.000 1.123 172 T CB -0.411 68.342 68.868 -0.191 0.000 1.042 172 T HN 0.568 nan 8.240 nan 0.000 0.544 173 P HA -0.203 nan 4.420 nan 0.000 0.216 173 P C 1.528 178.698 177.300 -0.217 0.000 1.154 173 P CA 1.693 64.403 63.100 -0.650 0.000 0.865 173 P CB -0.073 31.001 31.700 -1.043 0.000 0.789 174 D N -0.266 119.855 120.400 -0.465 0.000 2.097 174 D HA -0.192 4.448 4.640 0.000 0.000 0.195 174 D C 1.485 177.825 176.300 0.067 0.000 0.989 174 D CA 1.396 55.311 54.000 -0.142 0.000 0.827 174 D CB -0.790 39.895 40.800 -0.192 0.000 0.966 174 D HN 0.155 nan 8.370 nan 0.000 0.456 175 K N 1.350 121.776 120.400 0.043 0.000 2.002 175 K HA -0.041 4.279 4.320 0.000 0.000 0.209 175 K C 2.490 179.219 176.600 0.216 0.000 1.048 175 K CA 1.260 57.613 56.287 0.111 0.000 0.930 175 K CB -0.788 31.774 32.500 0.103 0.000 0.714 175 K HN 0.250 nan 8.250 nan 0.000 0.438 176 A N 2.153 125.158 122.820 0.308 0.000 1.892 176 A HA -0.201 4.120 4.320 0.000 0.000 0.218 176 A C 2.264 180.075 177.584 0.379 0.000 1.188 176 A CA 1.704 54.020 52.037 0.466 0.000 0.631 176 A CB -0.727 18.534 19.000 0.434 0.000 0.822 176 A HN 0.264 nan 8.150 nan 0.000 0.447 177 L N -0.107 121.332 121.223 0.360 0.000 2.012 177 L HA -0.154 4.186 4.340 0.000 0.000 0.210 177 L C 2.299 179.194 176.870 0.042 0.000 1.073 177 L CA 1.869 56.769 54.840 0.100 0.000 0.748 177 L CB -0.654 41.482 42.059 0.129 0.000 0.891 177 L HN 0.432 nan 8.230 nan 0.000 0.431 178 L N -0.479 120.795 121.223 0.086 0.000 2.012 178 L HA -0.212 4.128 4.340 0.000 0.000 0.210 178 L C 2.710 179.639 176.870 0.098 0.000 1.073 178 L CA 1.333 56.212 54.840 0.065 0.000 0.748 178 L CB -1.125 40.976 42.059 0.070 0.000 0.891 178 L HN 0.410 nan 8.230 nan 0.000 0.431 179 A N 0.276 123.192 122.820 0.159 0.000 1.940 179 A HA -0.183 4.137 4.320 0.000 0.000 0.219 179 A C 2.176 179.858 177.584 0.164 0.000 1.176 179 A CA 1.432 53.563 52.037 0.156 0.000 0.631 179 A CB -0.489 18.633 19.000 0.203 0.000 0.814 179 A HN 0.297 nan 8.150 nan 0.000 0.446 180 I N -0.024 120.665 120.570 0.199 0.000 2.179 180 I HA -0.193 3.977 4.170 0.000 0.000 0.242 180 I C 2.496 178.703 176.117 0.150 0.000 1.088 180 I CA 1.612 63.013 61.300 0.168 0.000 1.357 180 I CB -1.450 36.607 38.000 0.095 0.000 1.051 180 I HN 0.497 nan 8.210 nan 0.000 0.409 181 E N 1.669 121.929 120.200 0.099 0.000 2.058 181 E HA -0.281 4.069 4.350 0.000 0.000 0.194 181 E C 2.216 178.900 176.600 0.140 0.000 0.997 181 E CA 1.576 58.040 56.400 0.108 0.000 0.801 181 E CB -0.007 29.712 29.700 0.032 0.000 0.746 181 E HN 0.428 nan 8.360 nan 0.000 0.450 182 K N -0.314 120.145 120.400 0.098 0.000 2.026 182 K HA -0.122 4.198 4.320 0.000 0.000 0.208 182 K C 2.157 178.805 176.600 0.080 0.000 1.048 182 K CA 1.568 57.899 56.287 0.074 0.000 0.929 182 K CB -0.493 32.040 32.500 0.056 0.000 0.713 182 K HN 0.171 nan 8.250 nan 0.000 0.439 183 G N 0.547 109.411 108.800 0.106 0.000 2.432 183 G HA2 -0.255 3.706 3.960 0.000 0.000 0.219 183 G HA3 -0.255 3.706 3.960 0.000 0.000 0.219 183 G C 0.764 175.747 174.900 0.137 0.000 1.135 183 G CA 0.172 45.337 45.100 0.109 0.000 0.767 183 G HN 0.407 nan 8.290 nan 0.000 0.550 184 F N 2.522 122.486 119.950 0.023 0.000 2.600 184 F HA 0.308 4.836 4.527 0.000 0.000 0.369 184 F C 0.366 176.154 175.800 -0.019 0.000 1.164 184 F CA -0.420 57.580 58.000 0.000 0.000 1.375 184 F CB -0.537 38.468 39.000 0.008 0.000 1.633 184 F HN -0.129 nan 8.300 nan 0.000 0.624 185 K N 0.000 120.260 120.400 -0.234 0.000 2.780 185 K HA 0.000 4.320 4.320 0.000 0.000 0.191 185 K CA 0.000 56.124 56.287 -0.272 0.000 0.838 185 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543