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 1ne2_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIKNDLEIRL QKLQQQGXXX XXXXXYPTDA STAAYFLIEI YNDGNIGGRS DATA SEQUENCE VIDAGTGNGI LAcGSYLLGA ESVTAFDIDP DAIETAKRNc GGVNFXVADV DATA SEQUENCE SEISGKYDTW IXNPPFXXXX XXXDRAFIDK AFETSXWIYS IGNAKARDFL DATA SEQUENCE RREFSARGDV FREEKVYITV PRIYXXXXXX RARIEAVIFG VRNHSF 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 2 G C 0.000 174.891 174.900 -0.015 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 3 I N 1.751 122.306 120.570 -0.025 0.000 2.194 3 I HA -0.096 4.070 4.170 -0.006 0.000 0.246 3 I C 2.398 178.484 176.117 -0.050 0.000 1.093 3 I CA 1.949 63.215 61.300 -0.057 0.000 1.355 3 I CB 0.130 38.082 38.000 -0.080 0.000 1.046 3 I HN 0.504 nan 8.210 nan 0.000 0.413 4 K N 0.580 120.969 120.400 -0.017 0.000 2.026 4 K HA -0.243 4.073 4.320 -0.006 0.000 0.208 4 K C 2.090 178.697 176.600 0.011 0.000 1.048 4 K CA 1.982 58.274 56.287 0.009 0.000 0.929 4 K CB -0.721 31.815 32.500 0.060 0.000 0.713 4 K HN 0.460 nan 8.250 nan 0.000 0.439 5 N N 1.364 120.069 118.700 0.009 0.000 2.084 5 N HA -0.148 4.588 4.740 -0.006 0.000 0.190 5 N C 1.331 176.839 175.510 -0.003 0.000 1.030 5 N CA 1.903 54.957 53.050 0.007 0.000 0.849 5 N CB -0.118 38.371 38.487 0.005 0.000 1.012 5 N HN 0.162 nan 8.380 nan 0.000 0.423 6 D N -0.005 120.386 120.400 -0.015 0.000 2.123 6 D HA -0.161 4.475 4.640 -0.006 0.000 0.196 6 D C 1.928 178.214 176.300 -0.024 0.000 0.992 6 D CA 0.785 54.772 54.000 -0.022 0.000 0.833 6 D CB -0.378 40.401 40.800 -0.034 0.000 0.954 6 D HN 0.277 nan 8.370 nan 0.000 0.455 7 L N 1.395 122.597 121.223 -0.034 0.000 2.056 7 L HA -0.116 4.220 4.340 -0.006 0.000 0.207 7 L C 2.194 179.060 176.870 -0.006 0.000 1.078 7 L CA 1.692 56.513 54.840 -0.033 0.000 0.749 7 L CB -0.550 41.475 42.059 -0.056 0.000 0.901 7 L HN -0.038 nan 8.230 nan 0.000 0.433 8 E N 0.032 120.235 120.200 0.005 0.000 2.070 8 E HA -0.269 4.077 4.350 -0.006 0.000 0.197 8 E C 2.266 178.874 176.600 0.013 0.000 1.004 8 E CA 2.258 58.668 56.400 0.018 0.000 0.805 8 E CB -0.362 29.352 29.700 0.024 0.000 0.744 8 E HN 0.731 nan 8.360 nan 0.000 0.451 9 I N -1.413 119.161 120.570 0.006 0.000 2.226 9 I HA -0.239 3.927 4.170 -0.006 0.000 0.245 9 I C 2.403 178.524 176.117 0.007 0.000 1.100 9 I CA 1.058 62.361 61.300 0.005 0.000 1.374 9 I CB -0.491 37.510 38.000 0.001 0.000 1.057 9 I HN -0.023 nan 8.210 nan 0.000 0.413 10 R N 1.457 121.960 120.500 0.005 0.000 2.081 10 R HA 0.002 4.338 4.340 -0.006 0.000 0.235 10 R C 2.395 178.706 176.300 0.018 0.000 1.131 10 R CA 1.411 57.517 56.100 0.010 0.000 0.960 10 R CB -0.723 29.581 30.300 0.007 0.000 0.856 10 R HN 0.495 nan 8.270 nan 0.000 0.436 11 L N 0.516 121.751 121.223 0.019 0.000 2.141 11 L HA -0.155 4.181 4.340 -0.006 0.000 0.209 11 L C 2.538 179.421 176.870 0.022 0.000 1.094 11 L CA 0.926 55.781 54.840 0.026 0.000 0.763 11 L CB -0.336 41.742 42.059 0.031 0.000 0.908 11 L HN 0.117 nan 8.230 nan 0.000 0.437 12 Q N 0.869 120.680 119.800 0.018 0.000 2.167 12 Q HA -0.165 4.171 4.340 -0.006 0.000 0.202 12 Q C 1.957 177.964 176.000 0.012 0.000 0.970 12 Q CA 1.517 57.329 55.803 0.015 0.000 0.855 12 Q CB 0.024 28.770 28.738 0.013 0.000 0.911 12 Q HN 0.305 nan 8.270 nan 0.000 0.438 13 K N -0.599 119.808 120.400 0.011 0.000 2.362 13 K HA -0.044 4.272 4.320 -0.006 0.000 0.200 13 K C -0.143 176.461 176.600 0.007 0.000 1.046 13 K CA -0.157 56.136 56.287 0.009 0.000 0.952 13 K CB -0.017 32.488 32.500 0.009 0.000 0.753 13 K HN 0.114 nan 8.250 nan 0.000 0.466 14 L N 1.992 123.221 121.223 0.010 0.000 2.485 14 L HA -0.030 4.306 4.340 -0.006 0.000 0.275 14 L C 0.517 177.384 176.870 -0.005 0.000 1.207 14 L CA 0.705 55.548 54.840 0.004 0.000 0.855 14 L CB 0.256 42.321 42.059 0.010 0.000 1.114 14 L HN 0.138 nan 8.230 nan 0.000 0.485 15 Q N 2.473 122.263 119.800 -0.016 0.000 2.304 15 Q HA 0.037 4.373 4.340 -0.006 0.000 0.260 15 Q C 0.419 176.403 176.000 -0.027 0.000 0.965 15 Q CA -0.393 55.398 55.803 -0.021 0.000 0.898 15 Q CB 0.952 29.673 28.738 -0.029 0.000 1.196 15 Q HN 0.556 nan 8.270 nan 0.000 0.402 16 Q N 2.371 122.161 119.800 -0.018 0.000 1.922 16 Q HA -0.174 4.163 4.340 -0.006 0.000 0.201 16 Q C 0.968 176.951 176.000 -0.029 0.000 0.979 16 Q CA 1.519 57.312 55.803 -0.017 0.000 0.841 16 Q CB -0.274 28.462 28.738 -0.003 0.000 0.903 16 Q HN 0.877 nan 8.270 nan 0.000 0.431 17 Q N -1.676 118.110 119.800 -0.023 0.000 2.102 17 Q HA -0.238 4.098 4.340 -0.006 0.000 0.357 17 Q C 0.136 176.118 176.000 -0.029 0.000 1.653 17 Q CA 2.254 58.040 55.803 -0.028 0.000 0.907 17 Q CB -1.735 26.979 28.738 -0.040 0.000 1.812 17 Q HN 0.543 nan 8.270 nan 0.000 0.795 28 P HA 0.291 nan 4.420 nan 0.000 0.272 28 P C -0.547 176.790 177.300 0.062 0.000 1.223 28 P CA -0.298 62.842 63.100 0.066 0.000 0.784 28 P CB 0.659 32.394 31.700 0.058 0.000 0.923 29 T N 2.507 117.076 114.554 0.024 0.000 2.761 29 T HA 0.114 4.460 4.350 -0.006 0.000 0.296 29 T C 0.141 174.858 174.700 0.028 0.000 0.934 29 T CA -0.519 61.589 62.100 0.012 0.000 1.091 29 T CB -0.111 68.750 68.868 -0.011 0.000 0.896 29 T HN 0.491 nan 8.240 nan 0.000 0.515 30 D N 2.513 122.929 120.400 0.027 0.000 2.378 30 D HA 0.085 4.721 4.640 -0.006 0.000 0.238 30 D C 1.327 177.651 176.300 0.039 0.000 1.180 30 D CA -0.458 53.559 54.000 0.030 0.000 0.895 30 D CB 1.020 41.832 40.800 0.019 0.000 1.192 30 D HN 0.443 nan 8.370 nan 0.000 0.438 31 A N 1.793 124.634 122.820 0.036 0.000 1.940 31 A HA -0.221 4.095 4.320 -0.006 0.000 0.219 31 A C 2.337 179.953 177.584 0.054 0.000 1.176 31 A CA 2.128 54.190 52.037 0.042 0.000 0.631 31 A CB -0.797 18.221 19.000 0.031 0.000 0.814 31 A HN 0.644 nan 8.150 nan 0.000 0.446 32 S N -1.073 114.656 115.700 0.047 0.000 2.348 32 S HA -0.141 4.325 4.470 -0.006 0.000 0.221 32 S C 2.092 176.752 174.600 0.100 0.000 1.033 32 S CA 2.207 60.441 58.200 0.057 0.000 1.010 32 S CB -0.618 62.599 63.200 0.027 0.000 0.891 32 S HN 0.623 nan 8.310 nan 0.000 0.442 33 T N 2.124 116.730 114.554 0.086 0.000 2.746 33 T HA 0.046 4.392 4.350 -0.006 0.000 0.267 33 T C 2.068 176.890 174.700 0.205 0.000 1.039 33 T CA 1.254 63.432 62.100 0.129 0.000 1.142 33 T CB -0.711 68.192 68.868 0.057 0.000 0.866 33 T HN 0.515 nan 8.240 nan 0.000 0.444 34 A N 1.625 124.536 122.820 0.151 0.000 1.877 34 A HA 0.120 4.436 4.320 -0.006 0.000 0.216 34 A C 2.674 180.371 177.584 0.189 0.000 1.186 34 A CA 1.894 54.045 52.037 0.189 0.000 0.620 34 A CB -1.192 17.881 19.000 0.122 0.000 0.822 34 A HN 0.508 nan 8.150 nan 0.000 0.443 35 A N -1.552 121.348 122.820 0.134 0.000 1.902 35 A HA -0.123 4.193 4.320 -0.006 0.000 0.217 35 A C 2.160 179.814 177.584 0.117 0.000 1.181 35 A CA 1.751 53.842 52.037 0.089 0.000 0.623 35 A CB -0.856 18.185 19.000 0.068 0.000 0.818 35 A HN 0.745 nan 8.150 nan 0.000 0.443 36 Y N -0.719 119.621 120.300 0.067 0.000 2.145 36 Y HA -0.227 4.319 4.550 -0.006 0.000 0.286 36 Y C 2.026 177.998 175.900 0.120 0.000 1.145 36 Y CA 1.995 60.141 58.100 0.076 0.000 1.148 36 Y CB -0.665 37.843 38.460 0.079 0.000 0.981 36 Y HN 0.340 nan 8.280 nan 0.000 0.507 37 F N 0.469 120.420 119.950 0.002 0.000 2.069 37 F HA -0.261 4.262 4.527 -0.007 0.000 0.298 37 F C 1.972 177.668 175.800 -0.173 0.000 1.113 37 F CA 1.943 59.889 58.000 -0.090 0.000 1.214 37 F CB -0.926 38.084 39.000 0.016 0.000 0.978 37 F HN 0.079 nan 8.300 nan 0.000 0.474 38 L N -0.211 120.887 121.223 -0.209 0.000 2.083 38 L HA -0.246 4.090 4.340 -0.006 0.000 0.209 38 L C 2.468 179.176 176.870 -0.271 0.000 1.083 38 L CA 0.615 55.246 54.840 -0.348 0.000 0.752 38 L CB -0.720 41.238 42.059 -0.169 0.000 0.899 38 L HN 0.179 nan 8.230 nan 0.000 0.433 39 I N -0.025 120.429 120.570 -0.193 0.000 2.394 39 I HA -0.223 3.943 4.170 -0.006 0.000 0.251 39 I C 2.435 178.456 176.117 -0.161 0.000 1.136 39 I CA 1.414 62.633 61.300 -0.136 0.000 1.425 39 I CB -0.957 36.976 38.000 -0.113 0.000 1.079 39 I HN 0.377 nan 8.210 nan 0.000 0.425 40 E N 0.838 120.856 120.200 -0.303 0.000 2.051 40 E HA -0.186 4.161 4.350 -0.006 0.000 0.192 40 E C 2.358 178.792 176.600 -0.277 0.000 0.991 40 E CA 1.162 57.394 56.400 -0.280 0.000 0.799 40 E CB -0.072 29.448 29.700 -0.299 0.000 0.748 40 E HN 0.447 nan 8.360 nan 0.000 0.449 41 I N 0.318 120.603 120.570 -0.475 0.000 2.226 41 I HA -0.281 3.885 4.170 -0.006 0.000 0.245 41 I C 2.444 178.363 176.117 -0.329 0.000 1.100 41 I CA 1.045 61.973 61.300 -0.620 0.000 1.374 41 I CB -0.315 37.102 38.000 -0.973 0.000 1.057 41 I HN 0.132 nan 8.210 nan 0.000 0.413 42 Y N 2.380 122.479 120.300 -0.335 0.000 2.145 42 Y HA -0.260 4.287 4.550 -0.006 0.000 0.286 42 Y C 2.371 178.148 175.900 -0.204 0.000 1.145 42 Y CA 1.727 59.684 58.100 -0.238 0.000 1.148 42 Y CB -0.330 38.012 38.460 -0.196 0.000 0.981 42 Y HN 0.178 nan 8.280 nan 0.000 0.507 43 N N 0.339 118.946 118.700 -0.156 0.000 2.381 43 N HA -0.142 4.594 4.740 -0.006 0.000 0.182 43 N C 1.049 176.408 175.510 -0.252 0.000 1.025 43 N CA 1.357 54.287 53.050 -0.200 0.000 0.888 43 N CB -0.368 38.067 38.487 -0.087 0.000 0.965 43 N HN 0.470 nan 8.380 nan 0.000 0.438 44 D N -0.143 120.102 120.400 -0.258 0.000 2.312 44 D HA 0.026 4.662 4.640 -0.006 0.000 0.211 44 D C 1.240 177.292 176.300 -0.414 0.000 0.964 44 D CA 0.821 54.638 54.000 -0.305 0.000 0.877 44 D CB -0.098 40.558 40.800 -0.241 0.000 0.924 44 D HN 0.365 nan 8.370 nan 0.000 0.515 45 G N 0.941 109.491 108.800 -0.417 0.000 2.131 45 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.223 45 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.223 45 G C 0.558 175.224 174.900 -0.390 0.000 0.990 45 G CA -0.109 44.737 45.100 -0.422 0.000 0.671 45 G HN 0.234 nan 8.290 nan 0.000 0.521 46 N N -0.025 118.451 118.700 -0.373 0.000 2.238 46 N HA 0.310 5.046 4.740 -0.006 0.000 0.222 46 N C 1.303 176.738 175.510 -0.126 0.000 1.133 46 N CA 0.024 52.912 53.050 -0.270 0.000 0.854 46 N CB 0.430 38.749 38.487 -0.281 0.000 1.041 46 N HN 0.395 nan 8.380 nan 0.000 0.510 47 I N -0.689 119.805 120.570 -0.128 0.000 3.623 47 I HA 0.148 4.314 4.170 -0.006 0.000 0.253 47 I C 1.297 177.420 176.117 0.010 0.000 1.144 47 I CA 0.417 61.702 61.300 -0.026 0.000 1.461 47 I CB -1.159 36.872 38.000 0.051 0.000 1.575 47 I HN -0.100 nan 8.210 nan 0.000 0.445 48 G N 0.793 109.610 108.800 0.028 0.000 2.202 48 G HA2 0.291 4.247 3.960 -0.006 0.000 0.251 48 G HA3 0.291 4.247 3.960 -0.006 0.000 0.251 48 G C 1.120 176.004 174.900 -0.028 0.000 1.219 48 G CA 0.595 45.721 45.100 0.043 0.000 0.943 48 G HN 0.816 nan 8.290 nan 0.000 0.465 49 G N 1.862 110.658 108.800 -0.007 0.000 2.168 49 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.257 49 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.257 49 G C 0.628 175.528 174.900 -0.000 0.000 0.997 49 G CA 0.516 45.609 45.100 -0.012 0.000 0.708 49 G HN 0.797 nan 8.290 nan 0.000 0.520 50 R N -0.092 120.415 120.500 0.011 0.000 2.873 50 R HA 0.692 5.028 4.340 -0.006 0.000 0.264 50 R C 0.333 176.675 176.300 0.070 0.000 1.026 50 R CA -0.118 56.005 56.100 0.039 0.000 1.002 50 R CB 1.292 31.615 30.300 0.038 0.000 1.174 50 R HN 0.595 nan 8.270 nan 0.000 0.488 51 S N -0.227 115.538 115.700 0.108 0.000 2.438 51 S HA 0.509 4.975 4.470 -0.006 0.000 0.293 51 S C 0.060 174.793 174.600 0.222 0.000 1.141 51 S CA -0.700 57.600 58.200 0.167 0.000 1.080 51 S CB 0.934 64.236 63.200 0.171 0.000 0.978 51 S HN 0.242 nan 8.310 nan 0.000 0.479 52 V N 4.502 124.508 119.914 0.153 0.000 2.715 52 V HA 0.596 4.712 4.120 -0.006 0.000 0.310 52 V C -0.247 175.781 176.094 -0.111 0.000 1.054 52 V CA -0.944 61.396 62.300 0.067 0.000 0.928 52 V CB 1.801 33.632 31.823 0.013 0.000 1.007 52 V HN 1.000 nan 8.190 nan 0.000 0.437 53 I N 2.507 122.932 120.570 -0.242 0.000 2.466 53 I HA 0.545 4.711 4.170 -0.006 0.000 0.289 53 I C -1.455 174.387 176.117 -0.459 0.000 1.026 53 I CA -0.339 60.659 61.300 -0.504 0.000 1.078 53 I CB 1.840 39.298 38.000 -0.903 0.000 1.249 53 I HN 0.716 nan 8.210 nan 0.000 0.429 54 D N 6.926 127.067 120.400 -0.432 0.000 2.392 54 D HA 0.545 5.181 4.640 -0.006 0.000 0.228 54 D C -0.523 175.372 176.300 -0.675 0.000 1.074 54 D CA -0.137 53.607 54.000 -0.427 0.000 0.838 54 D CB 1.716 42.380 40.800 -0.226 0.000 1.067 54 D HN 0.598 nan 8.370 nan 0.000 0.511 55 A N 2.630 124.929 122.820 -0.868 0.000 2.301 55 A HA 0.612 4.928 4.320 -0.006 0.000 0.298 55 A C 1.085 178.354 177.584 -0.525 0.000 1.185 55 A CA -0.020 51.326 52.037 -1.152 0.000 0.830 55 A CB 0.373 18.902 19.000 -0.785 0.000 1.112 55 A HN 1.127 nan 8.150 nan 0.000 0.508 56 G N 2.203 110.639 108.800 -0.607 0.000 2.333 56 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.296 56 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.296 56 G C 0.754 175.554 174.900 -0.166 0.000 1.059 56 G CA 0.841 45.859 45.100 -0.137 0.000 1.050 56 G HN 1.361 nan 8.290 nan 0.000 0.508 57 T N -0.707 113.722 114.554 -0.209 0.000 2.929 57 T HA 0.267 4.613 4.350 -0.006 0.000 0.271 57 T C 2.558 177.231 174.700 -0.046 0.000 1.085 57 T CA 2.515 64.562 62.100 -0.088 0.000 1.125 57 T CB -0.585 68.300 68.868 0.028 0.000 0.874 57 T HN 2.377 nan 8.240 nan 0.000 0.494 58 G N 1.944 110.710 108.800 -0.057 0.000 2.622 58 G HA2 -0.445 3.511 3.960 -0.006 0.000 0.307 58 G HA3 -0.445 3.511 3.960 -0.006 0.000 0.307 58 G C 0.653 175.497 174.900 -0.093 0.000 1.226 58 G CA 0.614 45.677 45.100 -0.060 0.000 0.997 58 G HN 0.662 nan 8.290 nan 0.000 0.551 59 N N 2.965 121.616 118.700 -0.081 0.000 2.571 59 N HA 0.245 4.981 4.740 -0.006 0.000 0.189 59 N C 1.718 177.150 175.510 -0.131 0.000 1.154 59 N CA 1.741 54.724 53.050 -0.111 0.000 0.907 59 N CB -0.312 38.136 38.487 -0.067 0.000 0.977 59 N HN 2.459 nan 8.380 nan 0.000 0.449 60 G N 1.034 109.794 108.800 -0.066 0.000 2.143 60 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.249 60 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.249 60 G C 0.568 175.541 174.900 0.121 0.000 0.981 60 G CA 0.287 45.434 45.100 0.078 0.000 0.665 60 G HN 0.471 nan 8.290 nan 0.000 0.528 61 I N 0.125 120.729 120.570 0.056 0.000 2.118 61 I HA -0.213 3.953 4.170 -0.006 0.000 0.241 61 I C 2.638 178.800 176.117 0.075 0.000 1.070 61 I CA 2.116 63.452 61.300 0.061 0.000 1.327 61 I CB -0.070 37.956 38.000 0.043 0.000 1.034 61 I HN 0.375 nan 8.210 nan 0.000 0.405 62 L N 0.380 121.647 121.223 0.074 0.000 2.156 62 L HA -0.116 4.220 4.340 -0.006 0.000 0.208 62 L C 2.749 179.642 176.870 0.038 0.000 1.095 62 L CA 0.975 55.857 54.840 0.070 0.000 0.770 62 L CB -0.852 41.265 42.059 0.097 0.000 0.914 62 L HN 0.319 nan 8.230 nan 0.000 0.439 63 A N -0.552 122.300 122.820 0.054 0.000 1.872 63 A HA -0.175 4.142 4.320 -0.006 0.000 0.214 63 A C 2.397 180.012 177.584 0.051 0.000 1.187 63 A CA 1.501 53.543 52.037 0.009 0.000 0.614 63 A CB -1.028 17.971 19.000 -0.001 0.000 0.826 63 A HN 0.486 nan 8.150 nan 0.000 0.442 64 c N -0.760 117.919 118.600 0.132 0.000 2.425 64 c HA 0.009 4.575 4.570 -0.006 0.000 0.277 64 c C 2.952 177.115 174.090 0.123 0.000 1.280 64 c CA 0.558 56.973 56.329 0.143 0.000 1.744 64 c CB -1.609 40.987 42.510 0.143 0.000 1.989 64 c HN 0.704 nan 8.230 nan 0.000 0.491 65 G N 0.260 109.103 108.800 0.072 0.000 2.418 65 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.217 65 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.217 65 G C 1.794 176.694 174.900 -0.001 0.000 1.158 65 G CA 1.172 46.288 45.100 0.027 0.000 0.771 65 G HN 0.552 nan 8.290 nan 0.000 0.545 66 S N -0.373 115.330 115.700 0.005 0.000 2.382 66 S HA -0.126 4.341 4.470 -0.006 0.000 0.228 66 S C 1.951 176.564 174.600 0.022 0.000 1.027 66 S CA 1.112 59.305 58.200 -0.013 0.000 0.991 66 S CB -0.394 62.793 63.200 -0.021 0.000 0.823 66 S HN 0.518 nan 8.310 nan 0.000 0.469 67 Y N 2.173 122.438 120.300 -0.058 0.000 2.200 67 Y HA -0.002 4.544 4.550 -0.007 0.000 0.290 67 Y C 1.816 177.689 175.900 -0.045 0.000 1.137 67 Y CA 1.174 59.245 58.100 -0.049 0.000 1.163 67 Y CB -0.399 38.032 38.460 -0.048 0.000 0.988 67 Y HN 0.130 nan 8.280 nan 0.000 0.518 68 L N -0.190 121.029 121.223 -0.008 0.000 2.275 68 L HA -0.181 4.155 4.340 -0.006 0.000 0.215 68 L C 1.595 178.357 176.870 -0.181 0.000 1.119 68 L CA 0.804 55.585 54.840 -0.098 0.000 0.790 68 L CB -0.349 41.700 42.059 -0.016 0.000 0.919 68 L HN 0.268 nan 8.230 nan 0.000 0.443 69 L N -0.330 120.786 121.223 -0.178 0.000 2.629 69 L HA 0.205 4.541 4.340 -0.006 0.000 0.230 69 L C 1.190 177.975 176.870 -0.142 0.000 1.151 69 L CA 0.258 54.945 54.840 -0.254 0.000 0.924 69 L CB -0.233 41.658 42.059 -0.281 0.000 1.137 69 L HN 0.406 nan 8.230 nan 0.000 0.457 70 G N 0.304 109.000 108.800 -0.172 0.000 2.149 70 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.235 70 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.235 70 G C 0.418 175.275 174.900 -0.072 0.000 1.018 70 G CA 0.008 45.028 45.100 -0.132 0.000 0.728 70 G HN 0.500 nan 8.290 nan 0.000 0.508 71 A N -0.307 122.475 122.820 -0.063 0.000 2.498 71 A HA 0.562 4.878 4.320 -0.006 0.000 0.239 71 A C 1.251 178.832 177.584 -0.005 0.000 1.068 71 A CA 1.262 53.296 52.037 -0.006 0.000 0.766 71 A CB 0.302 19.316 19.000 0.024 0.000 1.003 71 A HN 0.749 nan 8.150 nan 0.000 0.497 72 E N 0.768 120.978 120.200 0.018 0.000 2.107 72 E HA -0.026 4.320 4.350 -0.006 0.000 0.191 72 E C 0.424 177.058 176.600 0.056 0.000 0.982 72 E CA 1.216 57.630 56.400 0.024 0.000 0.809 72 E CB 0.101 29.815 29.700 0.024 0.000 0.756 72 E HN 0.600 nan 8.360 nan 0.000 0.459 73 S N -0.596 115.148 115.700 0.074 0.000 2.543 73 S HA 0.463 4.929 4.470 -0.006 0.000 0.271 73 S C -1.545 173.105 174.600 0.084 0.000 1.148 73 S CA -0.887 57.368 58.200 0.091 0.000 0.914 73 S CB 1.885 65.142 63.200 0.095 0.000 1.096 73 S HN -0.012 nan 8.310 nan 0.000 0.471 74 V N 3.787 123.727 119.914 0.044 0.000 2.531 74 V HA 0.646 4.762 4.120 -0.006 0.000 0.301 74 V C -0.234 175.773 176.094 -0.144 0.000 1.034 74 V CA -0.495 61.778 62.300 -0.046 0.000 0.865 74 V CB 1.923 33.709 31.823 -0.061 0.000 0.995 74 V HN 0.920 nan 8.190 nan 0.000 0.424 75 T N 3.524 117.970 114.554 -0.180 0.000 2.863 75 T HA 0.864 5.210 4.350 -0.006 0.000 0.285 75 T C -0.445 174.092 174.700 -0.272 0.000 1.009 75 T CA -0.390 61.586 62.100 -0.206 0.000 0.989 75 T CB 1.854 70.645 68.868 -0.129 0.000 1.004 75 T HN 1.063 nan 8.240 nan 0.000 0.455 76 A N 2.667 125.360 122.820 -0.211 0.000 2.517 76 A HA 0.844 5.160 4.320 -0.006 0.000 0.297 76 A C -1.431 176.219 177.584 0.109 0.000 1.050 76 A CA -0.910 51.046 52.037 -0.135 0.000 0.694 76 A CB 1.008 19.928 19.000 -0.134 0.000 1.277 76 A HN 0.834 nan 8.150 nan 0.000 0.400 77 F N 0.260 120.203 119.950 -0.011 0.000 2.603 77 F HA 0.931 5.454 4.527 -0.006 0.000 0.317 77 F C -0.872 174.966 175.800 0.063 0.000 1.066 77 F CA -0.832 57.189 58.000 0.034 0.000 0.941 77 F CB 1.804 40.792 39.000 -0.020 0.000 1.291 77 F HN 0.540 nan 8.300 nan 0.000 0.472 78 D N 1.882 122.440 120.400 0.264 0.000 2.654 78 D HA 0.228 4.864 4.640 -0.006 0.000 0.231 78 D C -0.415 176.018 176.300 0.222 0.000 1.239 78 D CA -0.439 53.668 54.000 0.177 0.000 0.790 78 D CB 3.107 43.942 40.800 0.058 0.000 1.480 78 D HN 0.871 nan 8.370 nan 0.000 0.442 79 I N 0.859 121.552 120.570 0.206 0.000 3.251 79 I HA -0.026 4.140 4.170 -0.006 0.000 0.277 79 I C 0.235 176.410 176.117 0.097 0.000 1.268 79 I CA 0.432 61.827 61.300 0.159 0.000 1.449 79 I CB 0.253 38.353 38.000 0.167 0.000 1.083 79 I HN 0.189 nan 8.210 nan 0.000 0.464 80 D N 1.071 121.516 120.400 0.074 0.000 2.347 80 D HA 0.146 4.782 4.640 -0.006 0.000 0.235 80 D C -1.732 174.581 176.300 0.023 0.000 1.149 80 D CA -2.237 51.786 54.000 0.038 0.000 0.850 80 D CB 1.661 42.472 40.800 0.018 0.000 1.061 80 D HN 0.028 nan 8.370 nan 0.000 0.487 81 P HA -0.105 nan 4.420 nan 0.000 0.216 81 P C 0.724 178.017 177.300 -0.013 0.000 1.150 81 P CA 0.843 63.950 63.100 0.011 0.000 0.837 81 P CB 0.438 32.146 31.700 0.014 0.000 0.786 82 D N -0.978 119.412 120.400 -0.017 0.000 2.178 82 D HA -0.068 4.568 4.640 -0.006 0.000 0.202 82 D C 1.958 178.224 176.300 -0.057 0.000 0.974 82 D CA 1.268 55.249 54.000 -0.032 0.000 0.841 82 D CB -0.463 40.323 40.800 -0.024 0.000 0.953 82 D HN 0.077 nan 8.370 nan 0.000 0.478 83 A N 1.309 124.096 122.820 -0.056 0.000 1.873 83 A HA -0.131 4.185 4.320 -0.006 0.000 0.215 83 A C 2.167 179.658 177.584 -0.155 0.000 1.186 83 A CA 0.739 52.722 52.037 -0.090 0.000 0.616 83 A CB -0.437 18.525 19.000 -0.064 0.000 0.823 83 A HN 0.093 nan 8.150 nan 0.000 0.442 84 I N 0.471 120.968 120.570 -0.122 0.000 2.286 84 I HA -0.221 3.945 4.170 -0.006 0.000 0.248 84 I C 2.281 178.273 176.117 -0.208 0.000 1.115 84 I CA 1.523 62.720 61.300 -0.172 0.000 1.392 84 I CB -1.589 36.391 38.000 -0.032 0.000 1.065 84 I HN 0.491 nan 8.210 nan 0.000 0.418 85 E N 0.150 120.276 120.200 -0.124 0.000 2.077 85 E HA -0.165 4.181 4.350 -0.006 0.000 0.193 85 E C 2.083 178.599 176.600 -0.140 0.000 0.989 85 E CA 1.738 58.076 56.400 -0.103 0.000 0.800 85 E CB -0.146 29.518 29.700 -0.060 0.000 0.746 85 E HN 0.440 nan 8.360 nan 0.000 0.452 86 T N 0.937 115.398 114.554 -0.156 0.000 2.777 86 T HA -0.097 4.249 4.350 -0.006 0.000 0.266 86 T C 2.025 176.578 174.700 -0.244 0.000 1.040 86 T CA 1.080 63.087 62.100 -0.154 0.000 1.141 86 T CB -0.183 68.610 68.868 -0.124 0.000 0.868 86 T HN 0.239 nan 8.240 nan 0.000 0.444 87 A N 2.015 124.582 122.820 -0.421 0.000 1.883 87 A HA -0.157 4.160 4.320 -0.006 0.000 0.217 87 A C 2.236 179.368 177.584 -0.754 0.000 1.186 87 A CA 1.654 53.219 52.037 -0.788 0.000 0.624 87 A CB -0.482 17.636 19.000 -1.469 0.000 0.822 87 A HN 0.457 nan 8.150 nan 0.000 0.444 88 K N -0.705 119.368 120.400 -0.544 0.000 2.103 88 K HA -0.150 4.166 4.320 -0.006 0.000 0.207 88 K C 2.278 178.847 176.600 -0.052 0.000 1.048 88 K CA 1.557 57.770 56.287 -0.123 0.000 0.930 88 K CB -0.181 32.298 32.500 -0.035 0.000 0.716 88 K HN 0.415 nan 8.250 nan 0.000 0.444 89 R N 0.464 120.907 120.500 -0.095 0.000 2.090 89 R HA -0.011 4.325 4.340 -0.006 0.000 0.228 89 R C 1.981 178.259 176.300 -0.037 0.000 1.110 89 R CA 0.937 57.007 56.100 -0.051 0.000 0.973 89 R CB -0.166 30.101 30.300 -0.055 0.000 0.869 89 R HN 0.187 nan 8.270 nan 0.000 0.440 90 N N 0.430 119.093 118.700 -0.061 0.000 2.166 90 N HA -0.107 4.630 4.740 -0.006 0.000 0.186 90 N C 0.550 176.077 175.510 0.028 0.000 1.019 90 N CA 1.307 54.344 53.050 -0.022 0.000 0.856 90 N CB -0.003 38.458 38.487 -0.043 0.000 0.993 90 N HN 0.343 nan 8.380 nan 0.000 0.426 91 c N -3.081 115.560 118.600 0.069 0.000 3.140 91 c HA 0.577 5.143 4.570 -0.006 0.000 0.374 91 c C 1.333 175.448 174.090 0.041 0.000 1.055 91 c CA -1.128 55.230 56.329 0.048 0.000 1.315 91 c CB 0.488 43.031 42.510 0.055 0.000 1.732 91 c HN 0.227 nan 8.230 nan 0.000 0.532 92 G N 1.793 110.577 108.800 -0.026 0.000 2.625 92 G HA2 0.262 4.218 3.960 -0.006 0.000 0.214 92 G HA3 0.262 4.218 3.960 -0.006 0.000 0.214 92 G C 1.299 176.105 174.900 -0.158 0.000 1.132 92 G CA 0.956 46.038 45.100 -0.030 0.000 0.782 92 G HN 1.321 nan 8.290 nan 0.000 0.538 93 G N -0.301 108.249 108.800 -0.416 0.000 2.744 93 G HA2 0.218 4.174 3.960 -0.006 0.000 0.211 93 G HA3 0.218 4.174 3.960 -0.006 0.000 0.211 93 G C 0.413 174.948 174.900 -0.609 0.000 1.143 93 G CA 0.111 44.820 45.100 -0.651 0.000 0.788 93 G HN 0.279 nan 8.290 nan 0.000 0.534 94 V N 0.814 120.401 119.914 -0.544 0.000 2.567 94 V HA 0.208 4.325 4.120 -0.006 0.000 0.289 94 V C -0.008 175.795 176.094 -0.486 0.000 1.049 94 V CA -1.016 60.932 62.300 -0.586 0.000 0.969 94 V CB 1.645 32.872 31.823 -0.994 0.000 0.995 94 V HN 0.261 nan 8.190 nan 0.000 0.471 95 N N 3.495 121.961 118.700 -0.391 0.000 2.663 95 N HA 0.249 4.985 4.740 -0.006 0.000 0.250 95 N C -0.758 174.619 175.510 -0.222 0.000 1.129 95 N CA -0.016 52.916 53.050 -0.197 0.000 0.995 95 N CB -0.276 38.161 38.487 -0.082 0.000 1.324 95 N HN 0.376 nan 8.380 nan 0.000 0.512 99 A N 3.050 125.955 122.820 0.142 0.000 2.581 99 A HA 0.740 5.056 4.320 -0.006 0.000 0.294 99 A C -1.724 175.910 177.584 0.083 0.000 1.035 99 A CA -0.441 51.631 52.037 0.057 0.000 0.684 99 A CB 1.603 20.566 19.000 -0.062 0.000 1.282 99 A HN 0.946 nan 8.150 nan 0.000 0.417 100 D N 0.285 120.687 120.400 0.002 0.000 2.225 100 D HA 0.377 5.013 4.640 -0.006 0.000 0.249 100 D C 1.164 177.376 176.300 -0.146 0.000 1.052 100 D CA 0.410 54.429 54.000 0.031 0.000 0.909 100 D CB 1.833 42.655 40.800 0.037 0.000 1.186 100 D HN 0.701 nan 8.370 nan 0.000 0.431 101 V N 3.060 122.900 119.914 -0.123 0.000 2.453 101 V HA -0.240 3.876 4.120 -0.006 0.000 0.252 101 V C 1.879 177.834 176.094 -0.232 0.000 1.068 101 V CA 2.847 64.935 62.300 -0.353 0.000 1.070 101 V CB -0.736 30.787 31.823 -0.500 0.000 0.664 101 V HN 0.757 nan 8.190 nan 0.000 0.461 102 S N -0.675 114.961 115.700 -0.106 0.000 2.469 102 S HA -0.178 4.288 4.470 -0.006 0.000 0.238 102 S C 1.577 176.134 174.600 -0.072 0.000 0.998 102 S CA 1.515 59.681 58.200 -0.057 0.000 0.957 102 S CB -0.506 62.687 63.200 -0.011 0.000 0.764 102 S HN 0.837 nan 8.310 nan 0.000 0.514 103 E N 0.352 120.481 120.200 -0.119 0.000 2.442 103 E HA 0.180 4.526 4.350 -0.006 0.000 0.195 103 E C -0.113 176.413 176.600 -0.122 0.000 1.030 103 E CA -0.160 56.178 56.400 -0.102 0.000 0.869 103 E CB 0.072 29.715 29.700 -0.096 0.000 0.857 103 E HN 0.458 nan 8.360 nan 0.000 0.505 104 I N 1.483 121.936 120.570 -0.195 0.000 2.588 104 I HA -0.053 4.113 4.170 -0.006 0.000 0.283 104 I C 1.143 177.264 176.117 0.007 0.000 1.119 104 I CA 0.621 61.838 61.300 -0.138 0.000 1.419 104 I CB 1.094 38.959 38.000 -0.225 0.000 1.394 104 I HN -0.004 nan 8.210 nan 0.000 0.562 105 S N 2.200 117.941 115.700 0.069 0.000 2.800 105 S HA 0.198 4.665 4.470 -0.006 0.000 0.266 105 S C 0.553 175.214 174.600 0.102 0.000 1.029 105 S CA -0.213 58.035 58.200 0.081 0.000 1.302 105 S CB 0.040 63.264 63.200 0.040 0.000 1.212 105 S HN 0.670 nan 8.310 nan 0.000 0.683 106 G N 1.766 110.658 108.800 0.153 0.000 2.599 106 G HA2 0.530 4.486 3.960 -0.006 0.000 0.264 106 G HA3 0.530 4.486 3.960 -0.006 0.000 0.264 106 G C -0.670 174.192 174.900 -0.062 0.000 1.200 106 G CA -0.439 44.672 45.100 0.017 0.000 0.896 106 G HN 0.127 nan 8.290 nan 0.000 0.536 107 K N -0.103 120.080 120.400 -0.362 0.000 2.159 107 K HA 0.471 4.787 4.320 -0.006 0.000 0.266 107 K C -1.407 174.772 176.600 -0.701 0.000 0.975 107 K CA -0.298 55.784 56.287 -0.341 0.000 0.865 107 K CB 1.750 34.084 32.500 -0.276 0.000 1.087 107 K HN 0.522 nan 8.250 nan 0.000 0.446 108 Y N -0.296 119.991 120.300 -0.023 0.000 2.588 108 Y HA 0.162 4.708 4.550 -0.006 0.000 0.343 108 Y C 1.140 177.054 175.900 0.024 0.000 1.065 108 Y CA -0.866 57.253 58.100 0.031 0.000 1.038 108 Y CB 1.530 40.058 38.460 0.114 0.000 1.297 108 Y HN 0.518 nan 8.280 nan 0.000 0.467 109 D N 0.331 120.865 120.400 0.223 0.000 2.097 109 D HA -0.037 4.599 4.640 -0.006 0.000 0.197 109 D C -0.128 176.394 176.300 0.370 0.000 0.984 109 D CA 1.582 55.726 54.000 0.240 0.000 0.826 109 D CB 0.245 41.182 40.800 0.228 0.000 0.973 109 D HN 0.453 nan 8.370 nan 0.000 0.460 110 T N 0.150 114.921 114.554 0.362 0.000 2.881 110 T HA 0.212 4.558 4.350 -0.006 0.000 0.290 110 T C -1.050 173.879 174.700 0.383 0.000 1.000 110 T CA -0.738 61.608 62.100 0.410 0.000 0.978 110 T CB 2.277 71.346 68.868 0.335 0.000 0.997 110 T HN 0.055 nan 8.240 nan 0.000 0.443 111 W N 5.904 127.333 121.300 0.215 0.000 2.475 111 W HA 0.682 5.339 4.660 -0.005 0.000 0.317 111 W C -1.808 174.833 176.519 0.204 0.000 1.046 111 W CA -1.102 56.334 57.345 0.153 0.000 1.215 111 W CB 0.418 29.950 29.460 0.120 0.000 1.335 111 W HN 0.596 nan 8.180 nan 0.000 0.471 115 P HA 0.271 nan 4.420 nan 0.000 0.267 115 P C -2.136 174.691 177.300 -0.788 0.000 1.205 115 P CA -0.750 61.764 63.100 -0.976 0.000 0.765 115 P CB 0.978 31.779 31.700 -1.499 0.000 0.828 116 P HA 0.040 nan 4.420 nan 0.000 0.255 116 P C 0.122 177.380 177.300 -0.069 0.000 1.301 116 P CA -0.051 62.892 63.100 -0.262 0.000 0.817 116 P CB -0.002 31.602 31.700 -0.159 0.000 1.259 126 R N 2.457 122.984 120.500 0.045 0.000 2.276 126 R HA 0.194 4.530 4.340 -0.006 0.000 0.203 126 R C 1.616 178.011 176.300 0.158 0.000 1.017 126 R CA 1.466 57.634 56.100 0.113 0.000 1.010 126 R CB 0.140 30.492 30.300 0.085 0.000 0.900 126 R HN 0.380 nan 8.270 nan 0.000 0.469 127 A N 0.260 123.211 122.820 0.219 0.000 1.877 127 A HA -0.143 4.173 4.320 -0.006 0.000 0.216 127 A C 1.665 179.431 177.584 0.303 0.000 1.186 127 A CA 1.100 53.282 52.037 0.242 0.000 0.620 127 A CB -0.560 18.609 19.000 0.283 0.000 0.822 127 A HN 0.355 nan 8.150 nan 0.000 0.443 128 F N 0.099 120.209 119.950 0.266 0.000 2.186 128 F HA -0.080 4.444 4.527 -0.006 0.000 0.299 128 F C 2.191 178.079 175.800 0.146 0.000 1.090 128 F CA 0.646 58.871 58.000 0.376 0.000 1.307 128 F CB -0.206 39.117 39.000 0.539 0.000 1.019 128 F HN 0.109 nan 8.300 nan 0.000 0.489 129 I N -0.038 120.708 120.570 0.293 0.000 2.179 129 I HA -0.255 3.911 4.170 -0.006 0.000 0.242 129 I C 1.969 178.094 176.117 0.013 0.000 1.088 129 I CA 1.408 62.751 61.300 0.071 0.000 1.357 129 I CB -1.267 36.740 38.000 0.012 0.000 1.051 129 I HN 0.099 nan 8.210 nan 0.000 0.409 130 D N 0.934 121.376 120.400 0.071 0.000 2.123 130 D HA -0.211 4.425 4.640 -0.006 0.000 0.196 130 D C 2.129 178.417 176.300 -0.020 0.000 0.992 130 D CA 1.260 55.302 54.000 0.070 0.000 0.833 130 D CB -0.113 40.718 40.800 0.051 0.000 0.954 130 D HN 0.136 nan 8.370 nan 0.000 0.455 131 K N 1.168 121.500 120.400 -0.113 0.000 2.097 131 K HA 0.006 4.322 4.320 -0.006 0.000 0.205 131 K C 1.809 178.075 176.600 -0.557 0.000 1.050 131 K CA 1.259 57.425 56.287 -0.203 0.000 0.938 131 K CB -0.496 31.948 32.500 -0.094 0.000 0.718 131 K HN 0.017 nan 8.250 nan 0.000 0.442 132 A N -0.209 121.955 122.820 -1.093 0.000 1.883 132 A HA -0.112 4.204 4.320 -0.006 0.000 0.217 132 A C 1.998 179.221 177.584 -0.602 0.000 1.186 132 A CA 1.566 52.666 52.037 -1.561 0.000 0.624 132 A CB -0.874 17.090 19.000 -1.725 0.000 0.822 132 A HN 0.340 nan 8.150 nan 0.000 0.444 133 F N -0.057 119.733 119.950 -0.266 0.000 2.407 133 F HA -0.015 4.509 4.527 -0.006 0.000 0.299 133 F C 2.273 178.068 175.800 -0.009 0.000 1.097 133 F CA 1.265 59.205 58.000 -0.101 0.000 1.422 133 F CB -0.112 38.820 39.000 -0.113 0.000 1.067 133 F HN 0.460 nan 8.300 nan 0.000 0.539 134 E N -0.152 120.133 120.200 0.142 0.000 2.230 134 E HA -0.125 4.222 4.350 -0.006 0.000 0.192 134 E C 1.832 178.623 176.600 0.319 0.000 0.987 134 E CA 1.572 58.072 56.400 0.167 0.000 0.841 134 E CB 0.086 29.839 29.700 0.087 0.000 0.783 134 E HN 0.432 nan 8.360 nan 0.000 0.481 135 T N -2.831 111.876 114.554 0.255 0.000 2.978 135 T HA 0.239 4.585 4.350 -0.006 0.000 0.248 135 T C 0.916 175.735 174.700 0.199 0.000 1.018 135 T CA -0.187 62.083 62.100 0.284 0.000 1.026 135 T CB 0.577 69.676 68.868 0.384 0.000 1.032 135 T HN -0.076 nan 8.240 nan 0.000 0.485 139 I N 3.393 123.924 120.570 -0.063 0.000 2.436 139 I HA 0.447 4.613 4.170 -0.006 0.000 0.289 139 I C -1.081 174.837 176.117 -0.332 0.000 1.010 139 I CA -1.050 60.176 61.300 -0.123 0.000 1.098 139 I CB 1.251 38.997 38.000 -0.424 0.000 1.266 139 I HN 0.284 nan 8.210 nan 0.000 0.434 140 Y N 3.551 123.970 120.300 0.199 0.000 2.499 140 Y HA 0.646 5.192 4.550 -0.006 0.000 0.347 140 Y C 0.167 176.302 175.900 0.392 0.000 0.987 140 Y CA -0.689 57.554 58.100 0.237 0.000 1.044 140 Y CB 2.366 40.962 38.460 0.226 0.000 1.245 140 Y HN 0.462 nan 8.280 nan 0.000 0.461 141 S N 3.166 119.200 115.700 0.557 0.000 2.536 141 S HA 0.748 5.214 4.470 -0.006 0.000 0.271 141 S C -1.867 172.829 174.600 0.161 0.000 1.134 141 S CA -0.559 57.889 58.200 0.412 0.000 0.897 141 S CB 1.032 64.518 63.200 0.476 0.000 1.094 141 S HN 0.667 nan 8.310 nan 0.000 0.473 142 I N 3.194 123.679 120.570 -0.142 0.000 2.569 142 I HA 0.807 4.973 4.170 -0.006 0.000 0.290 142 I C -0.172 175.838 176.117 -0.178 0.000 1.088 142 I CA -0.014 61.075 61.300 -0.351 0.000 1.047 142 I CB 1.552 38.967 38.000 -0.976 0.000 1.237 142 I HN 0.921 nan 8.210 nan 0.000 0.421 143 G N 5.151 113.893 108.800 -0.097 0.000 2.428 143 G HA2 0.075 4.031 3.960 -0.006 0.000 0.304 143 G HA3 0.075 4.031 3.960 -0.006 0.000 0.304 143 G C -1.576 173.311 174.900 -0.022 0.000 1.303 143 G CA -0.827 44.231 45.100 -0.069 0.000 0.825 143 G HN 0.601 nan 8.290 nan 0.000 0.484 144 N N 0.598 119.300 118.700 0.004 0.000 2.412 144 N HA 0.216 4.952 4.740 -0.006 0.000 0.258 144 N C 1.589 177.129 175.510 0.051 0.000 1.236 144 N CA 0.647 53.714 53.050 0.028 0.000 0.882 144 N CB 1.517 40.036 38.487 0.054 0.000 1.066 144 N HN 0.749 nan 8.380 nan 0.000 0.465 145 A N 4.712 127.539 122.820 0.011 0.000 2.125 145 A HA -0.125 4.191 4.320 -0.006 0.000 0.219 145 A C 1.902 179.527 177.584 0.067 0.000 1.156 145 A CA 1.160 53.207 52.037 0.016 0.000 0.671 145 A CB -0.136 18.830 19.000 -0.056 0.000 0.794 145 A HN 0.809 nan 8.150 nan 0.000 0.459 146 K N -0.468 119.976 120.400 0.072 0.000 2.362 146 K HA 0.049 4.365 4.320 -0.006 0.000 0.200 146 K C 1.630 178.305 176.600 0.124 0.000 1.046 146 K CA 0.791 57.128 56.287 0.083 0.000 0.952 146 K CB -0.117 32.422 32.500 0.065 0.000 0.753 146 K HN 0.445 nan 8.250 nan 0.000 0.466 147 A N 0.866 123.791 122.820 0.175 0.000 2.275 147 A HA 0.041 4.357 4.320 -0.006 0.000 0.212 147 A C 1.778 179.557 177.584 0.325 0.000 1.201 147 A CA -0.015 52.181 52.037 0.265 0.000 0.843 147 A CB -0.184 19.020 19.000 0.340 0.000 0.873 147 A HN 0.154 nan 8.150 nan 0.000 0.492 148 R N 0.604 121.275 120.500 0.286 0.000 2.112 148 R HA -0.243 4.093 4.340 -0.006 0.000 0.242 148 R C 1.206 177.704 176.300 0.331 0.000 1.137 148 R CA 2.516 58.834 56.100 0.364 0.000 0.944 148 R CB -0.305 30.120 30.300 0.209 0.000 0.857 148 R HN 0.486 nan 8.270 nan 0.000 0.435 149 D N -0.589 119.944 120.400 0.222 0.000 2.097 149 D HA -0.165 4.471 4.640 -0.006 0.000 0.195 149 D C 1.492 177.873 176.300 0.134 0.000 0.989 149 D CA 1.367 55.466 54.000 0.166 0.000 0.827 149 D CB -0.289 40.589 40.800 0.131 0.000 0.966 149 D HN 0.213 nan 8.370 nan 0.000 0.456 150 F N 1.286 121.247 119.950 0.018 0.000 2.069 150 F HA -0.157 4.366 4.527 -0.006 0.000 0.298 150 F C 1.846 177.561 175.800 -0.141 0.000 1.113 150 F CA 1.382 59.351 58.000 -0.053 0.000 1.214 150 F CB -0.476 38.492 39.000 -0.054 0.000 0.978 150 F HN -0.082 nan 8.300 nan 0.000 0.474 151 L N 0.066 121.100 121.223 -0.314 0.000 2.046 151 L HA -0.216 4.120 4.340 -0.006 0.000 0.208 151 L C 2.741 179.136 176.870 -0.791 0.000 1.077 151 L CA 1.783 56.172 54.840 -0.752 0.000 0.747 151 L CB -0.776 41.006 42.059 -0.461 0.000 0.896 151 L HN 0.168 nan 8.230 nan 0.000 0.432 152 R N 0.079 120.377 120.500 -0.337 0.000 2.081 152 R HA -0.187 4.149 4.340 -0.006 0.000 0.235 152 R C 2.619 178.846 176.300 -0.121 0.000 1.131 152 R CA 1.190 57.236 56.100 -0.090 0.000 0.960 152 R CB -0.183 30.253 30.300 0.227 0.000 0.856 152 R HN 0.139 nan 8.270 nan 0.000 0.436 153 R N 0.835 121.225 120.500 -0.183 0.000 2.073 153 R HA -0.119 4.218 4.340 -0.006 0.000 0.234 153 R C 1.688 177.830 176.300 -0.263 0.000 1.134 153 R CA 1.735 57.731 56.100 -0.172 0.000 0.952 153 R CB -0.316 29.893 30.300 -0.152 0.000 0.850 153 R HN 0.290 nan 8.270 nan 0.000 0.433 154 E N -0.034 119.869 120.200 -0.496 0.000 2.051 154 E HA -0.164 4.182 4.350 -0.006 0.000 0.192 154 E C 2.013 178.449 176.600 -0.274 0.000 0.991 154 E CA 1.137 57.227 56.400 -0.516 0.000 0.799 154 E CB -0.419 28.745 29.700 -0.894 0.000 0.748 154 E HN 0.273 nan 8.360 nan 0.000 0.449 155 F N 1.557 121.387 119.950 -0.201 0.000 2.146 155 F HA -0.124 4.398 4.527 -0.007 0.000 0.298 155 F C 2.731 178.485 175.800 -0.076 0.000 1.096 155 F CA 1.229 59.207 58.000 -0.037 0.000 1.275 155 F CB -1.089 37.781 39.000 -0.217 0.000 1.008 155 F HN -0.016 nan 8.300 nan 0.000 0.480 156 S N 0.031 115.773 115.700 0.070 0.000 2.419 156 S HA -0.118 4.348 4.470 -0.006 0.000 0.233 156 S C 2.167 176.723 174.600 -0.074 0.000 1.016 156 S CA 0.770 58.974 58.200 0.006 0.000 0.974 156 S CB -0.895 62.322 63.200 0.028 0.000 0.786 156 S HN 0.252 nan 8.310 nan 0.000 0.492 157 A N 1.954 124.695 122.820 -0.131 0.000 1.929 157 A HA 0.173 4.490 4.320 -0.006 0.000 0.216 157 A C 2.263 179.685 177.584 -0.270 0.000 1.176 157 A CA 0.820 52.765 52.037 -0.153 0.000 0.628 157 A CB -0.250 18.653 19.000 -0.162 0.000 0.816 157 A HN 0.527 nan 8.150 nan 0.000 0.444 158 R N -1.421 118.718 120.500 -0.601 0.000 2.472 158 R HA 0.330 4.667 4.340 -0.006 0.000 0.279 158 R C 0.448 175.989 176.300 -1.264 0.000 0.953 158 R CA 0.429 55.950 56.100 -0.966 0.000 1.088 158 R CB 0.880 30.254 30.300 -1.544 0.000 1.197 158 R HN 0.469 nan 8.270 nan 0.000 0.536 159 G N -0.572 107.589 108.800 -1.065 0.000 2.645 159 G HA2 0.205 4.161 3.960 -0.006 0.000 0.292 159 G HA3 0.205 4.161 3.960 -0.006 0.000 0.292 159 G C -1.855 172.819 174.900 -0.376 0.000 1.415 159 G CA -0.628 44.036 45.100 -0.726 0.000 0.785 159 G HN -0.100 nan 8.290 nan 0.000 0.483 160 D N 0.758 121.118 120.400 -0.065 0.000 2.329 160 D HA 0.361 4.997 4.640 -0.006 0.000 0.232 160 D C -0.011 176.355 176.300 0.110 0.000 1.088 160 D CA -0.140 53.922 54.000 0.104 0.000 0.835 160 D CB 2.209 43.126 40.800 0.195 0.000 1.078 160 D HN 0.100 nan 8.370 nan 0.000 0.495 161 V N 4.366 124.328 119.914 0.080 0.000 2.387 161 V HA 0.003 4.120 4.120 -0.006 0.000 0.260 161 V C 0.959 177.101 176.094 0.079 0.000 1.054 161 V CA -0.124 62.184 62.300 0.014 0.000 0.967 161 V CB -0.478 31.413 31.823 0.114 0.000 1.036 161 V HN 0.436 nan 8.190 nan 0.000 0.481 162 F N 3.037 123.054 119.950 0.111 0.000 2.749 162 F HA 0.482 5.005 4.527 -0.007 0.000 0.300 162 F C 0.752 176.619 175.800 0.112 0.000 1.103 162 F CA -0.550 57.520 58.000 0.117 0.000 1.342 162 F CB 0.122 39.206 39.000 0.141 0.000 1.098 162 F HN 0.349 nan 8.300 nan 0.000 0.586 163 R N 1.195 121.569 120.500 -0.210 0.000 2.533 163 R HA 0.363 4.699 4.340 -0.006 0.000 0.288 163 R C -1.570 174.661 176.300 -0.116 0.000 1.039 163 R CA -0.348 55.715 56.100 -0.061 0.000 0.909 163 R CB 1.435 31.737 30.300 0.003 0.000 1.195 163 R HN 0.311 nan 8.270 nan 0.000 0.438 164 E N 3.764 123.888 120.200 -0.126 0.000 2.768 164 E HA 0.091 4.437 4.350 -0.006 0.000 0.290 164 E C -1.705 174.760 176.600 -0.226 0.000 1.100 164 E CA -0.267 55.918 56.400 -0.357 0.000 0.768 164 E CB 1.169 30.727 29.700 -0.237 0.000 1.501 164 E HN 0.631 nan 8.360 nan 0.000 0.384 165 E N 3.813 123.894 120.200 -0.198 0.000 2.183 165 E HA 0.279 4.625 4.350 -0.006 0.000 0.271 165 E C -1.060 175.471 176.600 -0.115 0.000 0.919 165 E CA -0.805 55.544 56.400 -0.083 0.000 0.781 165 E CB 1.418 31.139 29.700 0.035 0.000 1.140 165 E HN 0.181 nan 8.360 nan 0.000 0.402 166 K N 3.639 123.981 120.400 -0.097 0.000 2.234 166 K HA 0.357 4.673 4.320 -0.006 0.000 0.282 166 K C -0.730 175.777 176.600 -0.155 0.000 1.039 166 K CA -0.550 55.640 56.287 -0.161 0.000 0.928 166 K CB 0.945 33.352 32.500 -0.154 0.000 1.039 166 K HN 0.403 nan 8.250 nan 0.000 0.470 167 V N 0.769 120.530 119.914 -0.255 0.000 3.206 167 V HA 0.560 4.676 4.120 -0.006 0.000 0.305 167 V C -1.732 174.142 176.094 -0.366 0.000 1.257 167 V CA -1.125 61.063 62.300 -0.188 0.000 1.057 167 V CB 1.195 32.978 31.823 -0.067 0.000 1.075 167 V HN 0.691 nan 8.190 nan 0.000 0.443 168 Y N 0.788 121.038 120.300 -0.084 0.000 2.409 168 Y HA 0.774 5.320 4.550 -0.006 0.000 0.343 168 Y C 0.106 175.955 175.900 -0.085 0.000 0.973 168 Y CA -0.806 57.246 58.100 -0.079 0.000 1.064 168 Y CB 1.987 40.400 38.460 -0.078 0.000 1.207 168 Y HN 0.570 nan 8.280 nan 0.000 0.452 169 I N 2.379 122.974 120.570 0.042 0.000 2.392 169 I HA 0.279 4.445 4.170 -0.006 0.000 0.295 169 I C -0.138 175.959 176.117 -0.033 0.000 0.985 169 I CA -0.646 60.647 61.300 -0.012 0.000 1.221 169 I CB 1.628 39.599 38.000 -0.049 0.000 1.366 169 I HN 0.583 nan 8.210 nan 0.000 0.467 170 T N 6.111 120.646 114.554 -0.033 0.000 2.814 170 T HA 0.408 4.755 4.350 -0.006 0.000 0.297 170 T C -0.151 174.500 174.700 -0.081 0.000 0.956 170 T CA -0.382 61.688 62.100 -0.050 0.000 1.123 170 T CB 0.738 69.589 68.868 -0.029 0.000 0.902 170 T HN 0.465 nan 8.240 nan 0.000 0.528 171 V N 1.961 121.800 119.914 -0.125 0.000 3.114 171 V HA 0.755 4.871 4.120 -0.006 0.000 0.308 171 V C -3.043 173.010 176.094 -0.067 0.000 1.168 171 V CA -3.075 59.130 62.300 -0.159 0.000 1.015 171 V CB 1.606 33.087 31.823 -0.570 0.000 1.050 171 V HN 0.480 nan 8.190 nan 0.000 0.433 172 P HA 0.407 nan 4.420 nan 0.000 0.269 172 P C 0.245 177.530 177.300 -0.023 0.000 1.215 172 P CA -0.188 62.911 63.100 -0.002 0.000 0.780 172 P CB 0.514 32.213 31.700 -0.001 0.000 0.898 173 R N 1.663 122.126 120.500 -0.062 0.000 2.200 173 R HA 0.019 4.355 4.340 -0.006 0.000 0.208 173 R C 2.070 178.320 176.300 -0.083 0.000 1.033 173 R CA 0.596 56.667 56.100 -0.049 0.000 1.000 173 R CB -0.657 29.615 30.300 -0.047 0.000 0.906 173 R HN 0.566 nan 8.270 nan 0.000 0.462 174 I N -1.108 119.336 120.570 -0.210 0.000 2.229 174 I HA -0.272 3.895 4.170 -0.006 0.000 0.250 174 I C 0.372 176.321 176.117 -0.280 0.000 1.096 174 I CA 1.391 62.494 61.300 -0.328 0.000 1.358 174 I CB -0.635 37.026 38.000 -0.565 0.000 1.047 174 I HN -0.125 nan 8.210 nan 0.000 0.422 183 A N 0.947 123.736 122.820 -0.050 0.000 2.507 183 A HA 0.232 4.548 4.320 -0.006 0.000 0.270 183 A C 0.062 177.600 177.584 -0.076 0.000 1.318 183 A CA 0.051 52.051 52.037 -0.062 0.000 0.924 183 A CB -0.344 18.622 19.000 -0.055 0.000 1.061 183 A HN 0.514 nan 8.150 nan 0.000 0.516 184 R N -0.325 120.135 120.500 -0.067 0.000 2.668 184 R HA 0.747 5.083 4.340 -0.006 0.000 0.272 184 R C -1.155 175.152 176.300 0.012 0.000 1.019 184 R CA -0.733 55.348 56.100 -0.032 0.000 0.894 184 R CB 1.019 31.300 30.300 -0.032 0.000 1.228 184 R HN 0.306 nan 8.270 nan 0.000 0.460 185 I N -1.817 118.770 120.570 0.028 0.000 2.608 185 I HA 0.499 4.665 4.170 -0.006 0.000 0.295 185 I C -0.582 175.557 176.117 0.037 0.000 1.049 185 I CA -1.056 60.255 61.300 0.018 0.000 1.063 185 I CB 2.340 40.274 38.000 -0.110 0.000 1.248 185 I HN 0.779 nan 8.210 nan 0.000 0.424 186 E N 4.104 124.284 120.200 -0.033 0.000 2.290 186 E HA 0.554 4.900 4.350 -0.006 0.000 0.277 186 E C -0.693 175.772 176.600 -0.225 0.000 1.035 186 E CA -0.305 55.897 56.400 -0.330 0.000 0.873 186 E CB 1.100 30.643 29.700 -0.262 0.000 1.029 186 E HN 0.831 nan 8.360 nan 0.000 0.419 187 A N 3.702 126.351 122.820 -0.286 0.000 2.387 187 A HA 0.676 4.992 4.320 -0.006 0.000 0.303 187 A C -1.248 176.228 177.584 -0.180 0.000 1.145 187 A CA -0.718 51.218 52.037 -0.168 0.000 0.801 187 A CB 2.087 21.003 19.000 -0.139 0.000 1.342 187 A HN 0.472 nan 8.150 nan 0.000 0.440 188 V N 1.024 120.864 119.914 -0.123 0.000 2.709 188 V HA 0.641 4.757 4.120 -0.006 0.000 0.308 188 V C -1.282 174.719 176.094 -0.155 0.000 1.062 188 V CA -0.617 61.582 62.300 -0.169 0.000 0.901 188 V CB 1.510 33.230 31.823 -0.172 0.000 1.003 188 V HN 0.724 nan 8.190 nan 0.000 0.425 189 I N 6.524 126.977 120.570 -0.194 0.000 2.378 189 I HA 0.480 4.646 4.170 -0.006 0.000 0.291 189 I C -1.154 174.872 176.117 -0.152 0.000 0.992 189 I CA -0.306 60.956 61.300 -0.063 0.000 1.154 189 I CB 1.616 39.669 38.000 0.090 0.000 1.315 189 I HN 0.489 nan 8.210 nan 0.000 0.448 190 F N 3.371 123.378 119.950 0.095 0.000 2.495 190 F HA 0.662 5.185 4.527 -0.006 0.000 0.327 190 F C 0.621 176.316 175.800 -0.175 0.000 1.103 190 F CA -0.646 57.317 58.000 -0.062 0.000 0.949 190 F CB 2.213 41.151 39.000 -0.104 0.000 1.142 190 F HN 0.341 nan 8.300 nan 0.000 0.457 191 G N 2.463 111.079 108.800 -0.306 0.000 2.626 191 G HA2 0.614 4.571 3.960 -0.006 0.000 0.304 191 G HA3 0.614 4.571 3.960 -0.006 0.000 0.304 191 G C -1.967 172.069 174.900 -1.440 0.000 1.385 191 G CA -0.653 43.874 45.100 -0.954 0.000 0.957 191 G HN 0.490 nan 8.290 nan 0.000 0.504 192 V N 2.084 121.414 119.914 -0.973 0.000 2.709 192 V HA 0.565 4.681 4.120 -0.006 0.000 0.308 192 V C -0.048 176.028 176.094 -0.030 0.000 1.062 192 V CA -1.116 60.894 62.300 -0.484 0.000 0.901 192 V CB 2.087 33.587 31.823 -0.538 0.000 1.003 192 V HN 0.795 nan 8.190 nan 0.000 0.425 193 R N 3.111 123.699 120.500 0.147 0.000 2.255 193 R HA 0.335 4.671 4.340 -0.006 0.000 0.326 193 R C -0.065 176.180 176.300 -0.092 0.000 0.986 193 R CA -0.569 55.468 56.100 -0.106 0.000 0.847 193 R CB 0.763 30.972 30.300 -0.151 0.000 1.111 193 R HN 0.817 nan 8.270 nan 0.000 0.452 194 N N 2.048 120.682 118.700 -0.109 0.000 2.458 194 N HA -0.078 4.658 4.740 -0.006 0.000 0.258 194 N C 0.540 176.070 175.510 0.034 0.000 1.219 194 N CA 0.716 53.822 53.050 0.092 0.000 0.902 194 N CB 0.597 39.202 38.487 0.196 0.000 1.076 194 N HN 0.660 nan 8.380 nan 0.000 0.455 195 H N 0.513 119.552 119.070 -0.051 0.000 2.423 195 H HA 0.008 4.560 4.556 -0.006 0.000 0.297 195 H C 0.499 175.739 175.328 -0.147 0.000 1.075 195 H CA 0.446 56.427 56.048 -0.112 0.000 1.342 195 H CB 0.447 30.115 29.762 -0.157 0.000 1.395 195 H HN 0.420 nan 8.280 nan 0.000 0.530 196 S N 0.041 115.686 115.700 -0.091 0.000 2.624 196 S HA 0.197 4.663 4.470 -0.006 0.000 0.263 196 S C -0.504 173.941 174.600 -0.259 0.000 1.287 196 S CA -0.515 57.472 58.200 -0.356 0.000 0.990 196 S CB 0.676 63.418 63.200 -0.763 0.000 0.950 196 S HN 0.270 nan 8.310 nan 0.000 0.561 197 F N 0.000 119.941 119.950 -0.014 0.000 2.286 197 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 197 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 197 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574