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 2bgj_1_D DATA FIRST_RESID 16 DATA SEQUENCE PDAQTVTSVR HWTDTLFSFR VTRPQTLRFR SGEFVMIGLL DDNGKPIMRA DATA SEQUENCE YSIASPAWDE ELEFYSIKVP DGPLTSRLQH IKVGEQIILR PKPVGTLVID DATA SEQUENCE ALLPGKRLWF LATGTGIAPF ASLMREPEAY EKFDEVIMMH ACRTVAELEY DATA SEQUENCE GRQLVEALQE DPLIGELVEG KLKYYPTTTR EEFHHMGRIT DNLASGKVFE DATA SEQUENCE DLGIAPMNPE TDRAMVCGSL AFNVDVMKVL ESYGLREGAN SEPREFVVEK DATA SEQUENCE AFVGEGI 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.300 177.300 -0.000 0.000 1.155 16 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 16 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 17 D N 0.165 120.567 120.400 0.004 0.000 2.811 17 D HA -0.157 4.485 4.640 0.002 0.000 0.231 17 D C 0.413 176.717 176.300 0.006 0.000 1.157 17 D CA 1.613 55.617 54.000 0.007 0.000 0.716 17 D CB -0.746 40.058 40.800 0.006 0.000 1.077 17 D HN 0.694 nan 8.370 nan 0.000 0.428 18 A N 0.278 123.101 122.820 0.004 0.000 2.388 18 A HA 0.388 4.709 4.320 0.002 0.000 0.257 18 A C 0.654 178.246 177.584 0.013 0.000 1.095 18 A CA 0.073 52.111 52.037 0.002 0.000 0.791 18 A CB 0.922 19.922 19.000 -0.001 0.000 1.029 18 A HN 0.080 nan 8.150 nan 0.000 0.489 19 Q N 0.260 120.070 119.800 0.016 0.000 2.484 19 Q HA 0.542 4.883 4.340 0.002 0.000 0.285 19 Q C -0.964 175.056 176.000 0.033 0.000 1.097 19 Q CA -0.459 55.365 55.803 0.035 0.000 0.802 19 Q CB 2.007 30.781 28.738 0.060 0.000 1.444 19 Q HN 0.682 nan 8.270 nan 0.000 0.429 20 T N 0.468 115.049 114.554 0.045 0.000 2.794 20 T HA 0.392 4.743 4.350 0.002 0.000 0.280 20 T C -0.037 174.702 174.700 0.065 0.000 0.987 20 T CA -0.469 61.655 62.100 0.040 0.000 0.993 20 T CB 1.119 70.007 68.868 0.034 0.000 0.939 20 T HN 0.223 nan 8.240 nan 0.000 0.449 21 V N 4.312 124.259 119.914 0.054 0.000 2.521 21 V HA 0.140 4.262 4.120 0.002 0.000 0.286 21 V C 1.702 177.849 176.094 0.087 0.000 1.034 21 V CA 0.371 62.724 62.300 0.089 0.000 1.045 21 V CB 0.644 32.487 31.823 0.034 0.000 0.974 21 V HN 1.179 nan 8.190 nan 0.000 0.480 22 T N -0.401 114.220 114.554 0.112 0.000 3.001 22 T HA 0.248 4.599 4.350 0.002 0.000 0.251 22 T C 0.446 175.203 174.700 0.095 0.000 1.040 22 T CA 0.421 62.574 62.100 0.089 0.000 0.985 22 T CB 0.218 69.134 68.868 0.080 0.000 1.011 22 T HN 0.872 nan 8.240 nan 0.000 0.509 23 S N -0.425 115.351 115.700 0.127 0.000 2.580 23 S HA 0.618 5.089 4.470 0.002 0.000 0.281 23 S C -1.629 173.078 174.600 0.177 0.000 1.129 23 S CA -0.859 57.417 58.200 0.126 0.000 0.862 23 S CB 1.648 64.913 63.200 0.109 0.000 1.090 23 S HN 0.194 nan 8.310 nan 0.000 0.451 24 V N 1.728 121.736 119.914 0.156 0.000 2.709 24 V HA 0.739 4.861 4.120 0.002 0.000 0.308 24 V C -0.354 175.810 176.094 0.117 0.000 1.062 24 V CA -0.613 61.801 62.300 0.190 0.000 0.901 24 V CB 2.067 34.004 31.823 0.190 0.000 1.003 24 V HN 0.962 nan 8.190 nan 0.000 0.425 25 R N 2.355 122.889 120.500 0.057 0.000 2.502 25 R HA 0.458 4.800 4.340 0.002 0.000 0.298 25 R C -1.037 175.062 176.300 -0.335 0.000 1.018 25 R CA -0.579 55.438 56.100 -0.138 0.000 0.899 25 R CB 1.086 31.301 30.300 -0.142 0.000 1.181 25 R HN 0.808 nan 8.270 nan 0.000 0.444 26 H N 2.290 121.192 119.070 -0.279 0.000 2.502 26 H HA 0.067 4.624 4.556 0.002 0.000 0.327 26 H C -0.112 174.990 175.328 -0.377 0.000 1.099 26 H CA 0.195 56.145 56.048 -0.163 0.000 1.323 26 H CB 1.367 31.089 29.762 -0.066 0.000 1.450 26 H HN 0.678 nan 8.280 nan 0.000 0.502 27 W N 1.030 122.495 121.300 0.274 0.000 2.922 27 W HA -0.018 4.644 4.660 0.003 0.000 0.260 27 W C 0.951 177.576 176.519 0.177 0.000 1.088 27 W CA 0.509 57.989 57.345 0.226 0.000 1.694 27 W CB 0.497 30.117 29.460 0.267 0.000 1.064 27 W HN 0.524 nan 8.180 nan 0.000 0.611 28 T N -3.017 111.758 114.554 0.368 0.000 2.669 28 T HA 0.131 4.483 4.350 0.002 0.000 0.283 28 T C 0.533 175.338 174.700 0.176 0.000 1.019 28 T CA 0.001 62.234 62.100 0.222 0.000 1.039 28 T CB 1.314 70.290 68.868 0.181 0.000 1.374 28 T HN 0.079 nan 8.240 nan 0.000 0.523 29 D N 0.095 120.557 120.400 0.104 0.000 2.371 29 D HA -0.061 4.580 4.640 0.002 0.000 0.221 29 D C 1.398 177.732 176.300 0.057 0.000 0.986 29 D CA 1.403 55.440 54.000 0.061 0.000 0.899 29 D CB -0.444 40.371 40.800 0.026 0.000 0.902 29 D HN 0.740 nan 8.370 nan 0.000 0.530 30 T N -2.454 112.150 114.554 0.083 0.000 3.043 30 T HA 0.399 4.750 4.350 0.002 0.000 0.272 30 T C 0.547 175.307 174.700 0.100 0.000 0.990 30 T CA -0.543 61.593 62.100 0.061 0.000 0.897 30 T CB 0.103 68.981 68.868 0.016 0.000 1.111 30 T HN 0.027 nan 8.240 nan 0.000 0.529 31 L N 1.976 123.312 121.223 0.189 0.000 2.431 31 L HA 0.827 5.168 4.340 0.002 0.000 0.266 31 L C -1.320 175.815 176.870 0.442 0.000 0.978 31 L CA -1.402 53.555 54.840 0.195 0.000 0.822 31 L CB 2.298 44.439 42.059 0.136 0.000 1.310 31 L HN 0.328 nan 8.230 nan 0.000 0.409 32 F N 0.267 120.252 119.950 0.057 0.000 2.693 32 F HA 0.841 5.369 4.527 0.002 0.000 0.309 32 F C -0.844 175.053 175.800 0.162 0.000 1.129 32 F CA -1.094 56.958 58.000 0.086 0.000 0.948 32 F CB 1.367 40.156 39.000 -0.351 0.000 1.315 32 F HN 0.386 nan 8.300 nan 0.000 0.447 33 S N 1.423 117.194 115.700 0.119 0.000 2.600 33 S HA 0.963 5.435 4.470 0.002 0.000 0.300 33 S C -1.182 173.469 174.600 0.086 0.000 1.087 33 S CA -0.576 57.599 58.200 -0.041 0.000 0.965 33 S CB 2.251 65.552 63.200 0.169 0.000 1.089 33 S HN 1.418 nan 8.310 nan 0.000 0.496 34 F N -1.677 118.238 119.950 -0.058 0.000 2.713 34 F HA 0.822 5.350 4.527 0.002 0.000 0.311 34 F C -1.004 174.840 175.800 0.073 0.000 1.141 34 F CA -1.350 56.666 58.000 0.027 0.000 0.939 34 F CB 1.208 40.225 39.000 0.028 0.000 1.325 34 F HN 0.639 nan 8.300 nan 0.000 0.453 35 R N 1.160 121.811 120.500 0.252 0.000 2.750 35 R HA 0.870 5.211 4.340 0.002 0.000 0.281 35 R C -1.224 175.234 176.300 0.264 0.000 0.972 35 R CA -1.188 55.003 56.100 0.153 0.000 0.912 35 R CB 2.625 32.965 30.300 0.067 0.000 1.187 35 R HN 0.817 nan 8.270 nan 0.000 0.464 36 V N -2.180 117.867 119.914 0.222 0.000 3.130 36 V HA 0.626 4.748 4.120 0.002 0.000 0.310 36 V C 0.070 176.237 176.094 0.120 0.000 1.158 36 V CA -0.976 61.445 62.300 0.200 0.000 1.029 36 V CB 1.930 33.911 31.823 0.263 0.000 1.057 36 V HN 0.917 nan 8.190 nan 0.000 0.436 37 T N 0.471 115.082 114.554 0.095 0.000 2.932 37 T HA 0.297 4.648 4.350 0.002 0.000 0.312 37 T C 0.106 174.846 174.700 0.067 0.000 1.071 37 T CA -0.289 61.853 62.100 0.069 0.000 1.128 37 T CB 0.441 69.344 68.868 0.057 0.000 0.984 37 T HN 1.020 nan 8.240 nan 0.000 0.549 38 R N 2.647 123.180 120.500 0.055 0.000 2.297 38 R HA 0.321 4.662 4.340 0.002 0.000 0.308 38 R C -2.598 173.734 176.300 0.053 0.000 1.029 38 R CA -2.181 53.951 56.100 0.053 0.000 0.929 38 R CB 0.366 30.699 30.300 0.056 0.000 1.046 38 R HN 0.467 nan 8.270 nan 0.000 0.461 39 P HA -0.076 nan 4.420 nan 0.000 0.262 39 P C 0.220 177.551 177.300 0.051 0.000 1.182 39 P CA 0.014 63.141 63.100 0.046 0.000 0.761 39 P CB 0.703 32.428 31.700 0.042 0.000 0.795 40 Q N 2.380 122.207 119.800 0.045 0.000 2.133 40 Q HA -0.181 4.160 4.340 0.002 0.000 0.208 40 Q C 1.149 177.178 176.000 0.047 0.000 0.991 40 Q CA 2.681 58.511 55.803 0.044 0.000 0.867 40 Q CB -1.974 26.785 28.738 0.036 0.000 0.911 40 Q HN 0.579 nan 8.270 nan 0.000 0.417 41 T N -2.316 112.265 114.554 0.045 0.000 3.105 41 T HA 0.302 4.654 4.350 0.002 0.000 0.253 41 T C 0.758 175.492 174.700 0.057 0.000 1.047 41 T CA -0.535 61.592 62.100 0.045 0.000 0.944 41 T CB 0.060 68.949 68.868 0.035 0.000 1.016 41 T HN 0.134 nan 8.240 nan 0.000 0.544 42 L N 2.731 123.996 121.223 0.070 0.000 2.462 42 L HA 0.367 4.709 4.340 0.002 0.000 0.272 42 L C -0.499 176.460 176.870 0.148 0.000 1.166 42 L CA 0.327 55.226 54.840 0.098 0.000 0.880 42 L CB 0.275 42.389 42.059 0.092 0.000 1.142 42 L HN 0.199 nan 8.230 nan 0.000 0.473 43 R N 6.225 126.820 120.500 0.158 0.000 2.532 43 R HA 0.546 4.888 4.340 0.002 0.000 0.297 43 R C -0.940 175.503 176.300 0.237 0.000 0.984 43 R CA -0.442 55.750 56.100 0.152 0.000 0.884 43 R CB 1.870 32.213 30.300 0.071 0.000 1.182 43 R HN 0.566 nan 8.270 nan 0.000 0.442 44 F N -1.103 118.839 119.950 -0.014 0.000 2.662 44 F HA 0.635 5.164 4.527 0.002 0.000 0.312 44 F C -0.696 175.095 175.800 -0.016 0.000 1.113 44 F CA -1.410 56.575 58.000 -0.025 0.000 0.951 44 F CB 1.244 40.218 39.000 -0.043 0.000 1.344 44 F HN 0.171 nan 8.300 nan 0.000 0.462 45 R N 1.223 121.726 120.500 0.004 0.000 2.349 45 R HA 0.501 4.843 4.340 0.002 0.000 0.299 45 R C -0.454 175.850 176.300 0.006 0.000 1.027 45 R CA -0.900 55.150 56.100 -0.085 0.000 0.958 45 R CB 1.467 31.776 30.300 0.016 0.000 1.047 45 R HN 0.759 nan 8.270 nan 0.000 0.468 46 S N 1.255 116.883 115.700 -0.120 0.000 2.593 46 S HA 0.137 4.608 4.470 0.002 0.000 0.300 46 S C 1.308 175.959 174.600 0.085 0.000 1.267 46 S CA 1.106 59.322 58.200 0.027 0.000 1.065 46 S CB 0.741 63.935 63.200 -0.010 0.000 0.807 46 S HN 0.968 nan 8.310 nan 0.000 0.499 47 G N 2.805 111.658 108.800 0.089 0.000 2.259 47 G HA2 -0.179 3.782 3.960 0.002 0.000 0.217 47 G HA3 -0.179 3.782 3.960 0.002 0.000 0.217 47 G C -0.147 174.786 174.900 0.055 0.000 1.001 47 G CA -0.235 44.868 45.100 0.005 0.000 0.627 47 G HN 0.634 nan 8.290 nan 0.000 0.501 48 E N 0.155 120.433 120.200 0.130 0.000 2.392 48 E HA 0.545 4.896 4.350 0.002 0.000 0.256 48 E C 0.120 176.758 176.600 0.064 0.000 1.145 48 E CA -0.042 56.401 56.400 0.072 0.000 0.929 48 E CB 0.477 30.211 29.700 0.056 0.000 0.998 48 E HN 0.573 nan 8.360 nan 0.000 0.442 49 F N -0.839 119.097 119.950 -0.023 0.000 2.556 49 F HA 0.680 5.208 4.527 0.002 0.000 0.327 49 F C -0.497 175.300 175.800 -0.006 0.000 1.059 49 F CA -1.113 56.877 58.000 -0.017 0.000 0.953 49 F CB 0.656 39.657 39.000 0.003 0.000 1.227 49 F HN 0.211 nan 8.300 nan 0.000 0.478 50 V N -0.322 119.745 119.914 0.256 0.000 3.156 50 V HA 0.615 4.737 4.120 0.002 0.000 0.311 50 V C -0.743 175.509 176.094 0.264 0.000 1.208 50 V CA -1.375 61.016 62.300 0.151 0.000 1.063 50 V CB 2.076 33.933 31.823 0.058 0.000 1.098 50 V HN 0.922 nan 8.190 nan 0.000 0.452 51 M N 2.711 122.406 119.600 0.160 0.000 2.300 51 M HA 0.652 5.133 4.480 0.002 0.000 0.348 51 M C -0.448 175.878 176.300 0.044 0.000 1.151 51 M CA -0.170 55.209 55.300 0.132 0.000 1.046 51 M CB 1.182 33.844 32.600 0.102 0.000 1.647 51 M HN 0.905 nan 8.290 nan 0.000 0.451 52 I N -0.982 119.585 120.570 -0.005 0.000 3.206 52 I HA 1.109 5.280 4.170 0.002 0.000 0.313 52 I C -0.153 175.919 176.117 -0.074 0.000 1.103 52 I CA -0.700 60.523 61.300 -0.128 0.000 0.985 52 I CB 2.666 40.417 38.000 -0.416 0.000 1.240 52 I HN 0.695 nan 8.210 nan 0.000 0.464 53 G N 1.672 110.413 108.800 -0.099 0.000 2.428 53 G HA2 0.576 4.538 3.960 0.002 0.000 0.304 53 G HA3 0.576 4.538 3.960 0.002 0.000 0.304 53 G C -1.882 172.974 174.900 -0.073 0.000 1.303 53 G CA -0.834 44.230 45.100 -0.061 0.000 0.825 53 G HN 0.715 nan 8.290 nan 0.000 0.484 54 L N -1.120 120.074 121.223 -0.049 0.000 2.389 54 L HA 0.643 4.984 4.340 0.002 0.000 0.249 54 L C -0.709 176.144 176.870 -0.029 0.000 1.083 54 L CA -1.009 53.802 54.840 -0.048 0.000 0.876 54 L CB 2.180 44.206 42.059 -0.055 0.000 1.489 54 L HN 0.395 nan 8.230 nan 0.000 0.412 55 L N 0.856 122.063 121.223 -0.026 0.000 2.309 55 L HA 0.344 4.686 4.340 0.002 0.000 0.282 55 L C -0.538 176.323 176.870 -0.016 0.000 1.036 55 L CA -0.825 54.005 54.840 -0.017 0.000 0.806 55 L CB 1.349 43.399 42.059 -0.016 0.000 1.220 55 L HN 0.626 nan 8.230 nan 0.000 0.429 56 D N 0.510 120.903 120.400 -0.011 0.000 2.325 56 D HA -0.029 4.612 4.640 0.002 0.000 0.262 56 D C 0.585 176.879 176.300 -0.010 0.000 1.263 56 D CA -0.349 53.646 54.000 -0.010 0.000 1.020 56 D CB 0.454 41.249 40.800 -0.007 0.000 1.117 56 D HN 0.488 nan 8.370 nan 0.000 0.545 57 D N -0.971 119.424 120.400 -0.009 0.000 2.178 57 D HA -0.157 4.484 4.640 0.002 0.000 0.202 57 D C 0.961 177.255 176.300 -0.009 0.000 0.974 57 D CA 0.929 54.923 54.000 -0.010 0.000 0.841 57 D CB -0.791 40.003 40.800 -0.010 0.000 0.953 57 D HN 0.542 nan 8.370 nan 0.000 0.478 58 N N 0.226 118.922 118.700 -0.007 0.000 2.515 58 N HA 0.133 4.875 4.740 0.002 0.000 0.185 58 N C 1.397 176.903 175.510 -0.006 0.000 1.109 58 N CA 0.561 53.607 53.050 -0.006 0.000 0.903 58 N CB 0.337 38.821 38.487 -0.005 0.000 0.969 58 N HN 0.282 nan 8.380 nan 0.000 0.450 59 G N 0.631 109.427 108.800 -0.007 0.000 2.205 59 G HA2 -0.332 3.629 3.960 0.002 0.000 0.261 59 G HA3 -0.332 3.629 3.960 0.002 0.000 0.261 59 G C 0.111 175.007 174.900 -0.006 0.000 0.980 59 G CA -0.008 45.087 45.100 -0.007 0.000 0.632 59 G HN 0.211 nan 8.290 nan 0.000 0.533 60 K N 2.298 122.695 120.400 -0.005 0.000 2.412 60 K HA 0.403 4.724 4.320 0.002 0.000 0.281 60 K C -1.909 174.688 176.600 -0.004 0.000 1.027 60 K CA -1.287 54.998 56.287 -0.003 0.000 0.989 60 K CB 0.744 33.243 32.500 -0.002 0.000 0.935 60 K HN 0.187 nan 8.250 nan 0.000 0.475 61 P HA 0.062 nan 4.420 nan 0.000 0.271 61 P C -0.573 176.726 177.300 -0.001 0.000 1.226 61 P CA 0.213 63.311 63.100 -0.004 0.000 0.765 61 P CB 0.477 32.176 31.700 -0.001 0.000 0.835 62 I N 4.912 125.480 120.570 -0.003 0.000 2.312 62 I HA 0.355 4.526 4.170 0.002 0.000 0.290 62 I C 0.616 176.737 176.117 0.007 0.000 1.008 62 I CA -0.271 61.031 61.300 0.002 0.000 1.226 62 I CB 0.623 38.623 38.000 -0.000 0.000 1.371 62 I HN 0.159 nan 8.210 nan 0.000 0.468 63 M N 6.590 126.201 119.600 0.018 0.000 2.393 63 M HA 0.574 5.055 4.480 0.002 0.000 0.299 63 M C -0.951 175.380 176.300 0.051 0.000 1.103 63 M CA -0.803 54.515 55.300 0.030 0.000 0.910 63 M CB 2.605 35.221 32.600 0.026 0.000 1.659 63 M HN 0.363 nan 8.290 nan 0.000 0.445 64 R N 1.195 121.748 120.500 0.088 0.000 2.604 64 R HA 0.652 4.993 4.340 0.002 0.000 0.281 64 R C -1.075 175.320 176.300 0.158 0.000 1.020 64 R CA -0.817 55.347 56.100 0.108 0.000 0.899 64 R CB 2.010 32.402 30.300 0.155 0.000 1.205 64 R HN 0.892 nan 8.270 nan 0.000 0.450 65 A N 2.685 125.534 122.820 0.048 0.000 2.477 65 A HA 0.420 4.741 4.320 0.002 0.000 0.246 65 A C -1.045 176.529 177.584 -0.016 0.000 1.078 65 A CA 0.522 52.583 52.037 0.040 0.000 0.770 65 A CB 0.059 18.923 19.000 -0.226 0.000 1.011 65 A HN 0.586 nan 8.150 nan 0.000 0.494 66 Y N 0.726 121.053 120.300 0.044 0.000 2.433 66 Y HA 0.295 4.847 4.550 0.003 0.000 0.337 66 Y C 0.422 176.441 175.900 0.198 0.000 1.026 66 Y CA -0.236 57.907 58.100 0.072 0.000 1.037 66 Y CB 2.211 40.696 38.460 0.043 0.000 1.245 66 Y HN 0.693 nan 8.280 nan 0.000 0.443 67 S N 4.168 120.001 115.700 0.223 0.000 2.549 67 S HA 0.285 4.757 4.470 0.002 0.000 0.286 67 S C 0.010 174.666 174.600 0.094 0.000 1.314 67 S CA -0.321 57.967 58.200 0.147 0.000 1.062 67 S CB 0.071 63.261 63.200 -0.016 0.000 0.865 67 S HN 0.411 nan 8.310 nan 0.000 0.498 68 I N 2.580 123.089 120.570 -0.101 0.000 2.452 68 I HA 0.115 4.287 4.170 0.002 0.000 0.287 68 I C 1.162 177.090 176.117 -0.315 0.000 1.079 68 I CA -0.246 60.784 61.300 -0.451 0.000 1.387 68 I CB 0.761 38.359 38.000 -0.670 0.000 1.404 68 I HN 0.810 nan 8.210 nan 0.000 0.522 69 A N 4.708 127.295 122.820 -0.388 0.000 2.218 69 A HA 0.074 4.396 4.320 0.002 0.000 0.209 69 A C 1.021 178.495 177.584 -0.184 0.000 1.168 69 A CA 0.150 52.063 52.037 -0.205 0.000 0.804 69 A CB -0.206 18.726 19.000 -0.115 0.000 0.834 69 A HN 0.710 nan 8.150 nan 0.000 0.482 70 S N 0.571 116.119 115.700 -0.253 0.000 2.617 70 S HA 0.620 5.092 4.470 0.002 0.000 0.283 70 S C -2.835 171.657 174.600 -0.181 0.000 1.189 70 S CA -1.757 56.295 58.200 -0.245 0.000 1.036 70 S CB 1.455 64.476 63.200 -0.298 0.000 1.014 70 S HN 0.165 nan 8.310 nan 0.000 0.522 71 P HA 0.232 nan 4.420 nan 0.000 0.274 71 P C 0.671 177.716 177.300 -0.425 0.000 1.246 71 P CA -0.363 62.526 63.100 -0.352 0.000 0.795 71 P CB 0.493 31.908 31.700 -0.476 0.000 1.006 72 A N 1.927 124.448 122.820 -0.499 0.000 2.024 72 A HA -0.160 4.162 4.320 0.002 0.000 0.220 72 A C 1.986 179.378 177.584 -0.320 0.000 1.164 72 A CA 1.507 53.050 52.037 -0.824 0.000 0.643 72 A CB -1.623 16.875 19.000 -0.837 0.000 0.806 72 A HN 0.827 nan 8.150 nan 0.000 0.451 73 W N -0.222 121.002 121.300 -0.127 0.000 2.518 73 W HA 0.090 4.751 4.660 0.002 0.000 0.273 73 W C -0.175 176.342 176.519 -0.004 0.000 1.247 73 W CA 0.273 57.585 57.345 -0.055 0.000 1.288 73 W CB -0.835 28.604 29.460 -0.035 0.000 1.107 73 W HN 0.211 nan 8.180 nan 0.000 0.586 74 D N 2.556 122.638 120.400 -0.530 0.000 2.458 74 D HA -0.052 4.589 4.640 0.002 0.000 0.243 74 D C 0.464 176.719 176.300 -0.076 0.000 1.146 74 D CA 0.609 54.337 54.000 -0.452 0.000 0.877 74 D CB 1.172 41.546 40.800 -0.710 0.000 1.176 74 D HN 0.166 nan 8.370 nan 0.000 0.461 75 E N 1.841 122.063 120.200 0.037 0.000 2.489 75 E HA 0.021 4.372 4.350 0.002 0.000 0.193 75 E C -0.033 176.590 176.600 0.038 0.000 1.057 75 E CA 0.257 56.697 56.400 0.066 0.000 0.866 75 E CB 0.512 30.271 29.700 0.098 0.000 0.916 75 E HN 0.512 nan 8.360 nan 0.000 0.500 76 E N -0.117 120.082 120.200 -0.000 0.000 2.264 76 E HA 0.442 4.794 4.350 0.002 0.000 0.260 76 E C -0.874 175.683 176.600 -0.072 0.000 0.961 76 E CA -0.688 55.706 56.400 -0.009 0.000 0.834 76 E CB 1.758 31.461 29.700 0.005 0.000 1.230 76 E HN -0.034 nan 8.360 nan 0.000 0.412 77 L N 1.427 122.598 121.223 -0.086 0.000 2.307 77 L HA 0.443 4.784 4.340 0.002 0.000 0.284 77 L C -0.149 176.501 176.870 -0.368 0.000 1.023 77 L CA -0.422 54.263 54.840 -0.258 0.000 0.810 77 L CB 1.459 43.380 42.059 -0.229 0.000 1.231 77 L HN 0.506 nan 8.230 nan 0.000 0.423 78 E N 2.039 121.885 120.200 -0.589 0.000 2.202 78 E HA 0.661 5.013 4.350 0.002 0.000 0.272 78 E C -1.680 174.286 176.600 -1.058 0.000 0.951 78 E CA -0.543 55.518 56.400 -0.564 0.000 0.813 78 E CB 1.480 31.000 29.700 -0.299 0.000 1.151 78 E HN 0.307 nan 8.360 nan 0.000 0.398 79 F N 2.035 121.614 119.950 -0.618 0.000 2.601 79 F HA 0.335 4.863 4.527 0.002 0.000 0.309 79 F C -1.222 174.193 175.800 -0.641 0.000 1.089 79 F CA -0.841 56.739 58.000 -0.700 0.000 0.940 79 F CB 1.437 39.709 39.000 -1.214 0.000 1.273 79 F HN 0.377 nan 8.300 nan 0.000 0.450 80 Y N 1.976 122.070 120.300 -0.344 0.000 2.326 80 Y HA 0.635 5.187 4.550 0.002 0.000 0.331 80 Y C -0.710 175.059 175.900 -0.219 0.000 0.962 80 Y CA -0.902 56.913 58.100 -0.476 0.000 1.167 80 Y CB 1.489 39.582 38.460 -0.612 0.000 1.148 80 Y HN 0.519 nan 8.280 nan 0.000 0.463 81 S N 6.297 121.649 115.700 -0.581 0.000 2.536 81 S HA 0.595 5.067 4.470 0.002 0.000 0.298 81 S C -0.850 173.582 174.600 -0.279 0.000 1.083 81 S CA -0.683 57.340 58.200 -0.294 0.000 0.995 81 S CB 0.826 63.884 63.200 -0.236 0.000 1.058 81 S HN 0.718 nan 8.310 nan 0.000 0.488 82 I N 3.187 123.683 120.570 -0.124 0.000 2.882 82 I HA 0.322 4.493 4.170 0.002 0.000 0.286 82 I C -0.224 175.983 176.117 0.150 0.000 1.139 82 I CA 0.425 61.696 61.300 -0.048 0.000 1.379 82 I CB 0.511 38.435 38.000 -0.127 0.000 1.410 82 I HN 0.619 nan 8.210 nan 0.000 0.594 83 K N 5.393 125.853 120.400 0.100 0.000 2.507 83 K HA 0.477 4.798 4.320 0.002 0.000 0.253 83 K C -1.585 175.006 176.600 -0.015 0.000 0.969 83 K CA -0.624 55.699 56.287 0.060 0.000 0.908 83 K CB 1.601 34.108 32.500 0.011 0.000 1.127 83 K HN 0.313 nan 8.250 nan 0.000 0.437 84 V N 5.255 125.152 119.914 -0.029 0.000 2.328 84 V HA 0.248 4.370 4.120 0.002 0.000 0.278 84 V C -2.053 174.012 176.094 -0.048 0.000 1.021 84 V CA -2.211 60.059 62.300 -0.050 0.000 0.838 84 V CB 0.880 32.667 31.823 -0.061 0.000 0.999 84 V HN 0.640 nan 8.190 nan 0.000 0.447 85 P HA 0.176 nan 4.420 nan 0.000 0.267 85 P C -0.041 177.241 177.300 -0.030 0.000 1.205 85 P CA 0.468 63.546 63.100 -0.037 0.000 0.765 85 P CB 0.663 32.345 31.700 -0.029 0.000 0.828 86 D N 0.067 120.453 120.400 -0.023 0.000 2.911 86 D HA -0.118 4.523 4.640 0.002 0.000 0.199 86 D C 0.768 177.055 176.300 -0.022 0.000 1.041 86 D CA 1.648 55.636 54.000 -0.019 0.000 1.013 86 D CB -1.639 39.150 40.800 -0.018 0.000 1.093 86 D HN 0.629 nan 8.370 nan 0.000 0.431 87 G N 1.130 109.914 108.800 -0.027 0.000 2.354 87 G HA2 0.350 4.312 3.960 0.002 0.000 0.266 87 G HA3 0.350 4.312 3.960 0.002 0.000 0.266 87 G C -1.318 173.574 174.900 -0.014 0.000 1.242 87 G CA -0.743 44.343 45.100 -0.024 0.000 0.923 87 G HN -0.032 nan 8.290 nan 0.000 0.476 88 P HA -0.189 nan 4.420 nan 0.000 0.216 88 P C 1.879 179.178 177.300 -0.001 0.000 1.157 88 P CA 0.569 63.666 63.100 -0.004 0.000 0.880 88 P CB 0.289 31.988 31.700 -0.001 0.000 0.791 89 L N -1.147 120.082 121.223 0.010 0.000 2.130 89 L HA -0.024 4.317 4.340 0.002 0.000 0.200 89 L C 2.254 179.134 176.870 0.017 0.000 1.075 89 L CA 2.317 57.169 54.840 0.020 0.000 0.768 89 L CB -1.581 40.513 42.059 0.058 0.000 0.933 89 L HN 0.010 nan 8.230 nan 0.000 0.451 90 T N -3.351 111.224 114.554 0.034 0.000 2.985 90 T HA -0.105 4.247 4.350 0.002 0.000 0.266 90 T C 2.020 176.681 174.700 -0.066 0.000 1.076 90 T CA 0.990 63.116 62.100 0.044 0.000 1.135 90 T CB -0.882 68.053 68.868 0.112 0.000 0.890 90 T HN 0.468 nan 8.240 nan 0.000 0.480 91 S N 2.092 117.753 115.700 -0.065 0.000 2.402 91 S HA -0.162 4.309 4.470 0.002 0.000 0.233 91 S C 2.144 176.668 174.600 -0.126 0.000 1.030 91 S CA 0.833 58.974 58.200 -0.097 0.000 1.003 91 S CB -0.438 62.739 63.200 -0.037 0.000 0.813 91 S HN 0.638 nan 8.310 nan 0.000 0.477 92 R N -0.177 120.277 120.500 -0.077 0.000 2.105 92 R HA 0.372 4.713 4.340 0.002 0.000 0.214 92 R C 2.287 178.519 176.300 -0.113 0.000 1.091 92 R CA 0.594 56.669 56.100 -0.041 0.000 1.007 92 R CB -0.601 29.690 30.300 -0.014 0.000 0.912 92 R HN 0.311 nan 8.270 nan 0.000 0.450 93 L N 2.427 123.583 121.223 -0.111 0.000 2.131 93 L HA -0.208 4.133 4.340 0.002 0.000 0.210 93 L C 2.452 179.178 176.870 -0.240 0.000 1.092 93 L CA 1.757 56.528 54.840 -0.115 0.000 0.759 93 L CB -0.473 41.581 42.059 -0.009 0.000 0.903 93 L HN 0.236 nan 8.230 nan 0.000 0.435 94 Q N -1.839 117.677 119.800 -0.474 0.000 2.181 94 Q HA -0.250 4.092 4.340 0.002 0.000 0.205 94 Q C 1.062 176.694 176.000 -0.614 0.000 0.980 94 Q CA 1.859 57.093 55.803 -0.950 0.000 0.862 94 Q CB -0.709 27.534 28.738 -0.825 0.000 0.905 94 Q HN 0.566 nan 8.270 nan 0.000 0.429 95 H N -0.179 118.753 119.070 -0.230 0.000 2.536 95 H HA 0.223 4.780 4.556 0.002 0.000 0.276 95 H C 0.057 175.312 175.328 -0.121 0.000 1.019 95 H CA -0.379 55.578 56.048 -0.152 0.000 1.159 95 H CB -0.309 29.381 29.762 -0.120 0.000 1.373 95 H HN 0.236 nan 8.280 nan 0.000 0.584 96 I N 1.604 122.128 120.570 -0.077 0.000 2.754 96 I HA -0.005 4.167 4.170 0.002 0.000 0.285 96 I C 0.109 176.215 176.117 -0.017 0.000 1.166 96 I CA 0.405 61.657 61.300 -0.081 0.000 1.417 96 I CB 0.410 38.290 38.000 -0.201 0.000 1.382 96 I HN -0.092 nan 8.210 nan 0.000 0.588 97 K N 4.122 124.513 120.400 -0.016 0.000 2.443 97 K HA 0.562 4.884 4.320 0.002 0.000 0.251 97 K C -1.226 175.381 176.600 0.012 0.000 0.972 97 K CA -0.653 55.642 56.287 0.013 0.000 0.833 97 K CB 1.887 34.390 32.500 0.006 0.000 1.317 97 K HN 0.286 nan 8.250 nan 0.000 0.441 98 V N 1.922 121.856 119.914 0.032 0.000 2.928 98 V HA 0.137 4.258 4.120 0.002 0.000 0.307 98 V C 1.550 177.656 176.094 0.020 0.000 1.105 98 V CA 1.818 64.139 62.300 0.036 0.000 1.223 98 V CB 0.365 32.214 31.823 0.043 0.000 0.930 98 V HN 0.996 nan 8.190 nan 0.000 0.499 99 G N 2.727 111.540 108.800 0.022 0.000 2.253 99 G HA2 -0.229 3.732 3.960 0.002 0.000 0.251 99 G HA3 -0.229 3.732 3.960 0.002 0.000 0.251 99 G C 0.125 175.027 174.900 0.003 0.000 0.998 99 G CA 0.362 45.470 45.100 0.014 0.000 0.621 99 G HN 0.713 nan 8.290 nan 0.000 0.524 100 E N 0.466 120.663 120.200 -0.006 0.000 2.345 100 E HA 0.562 4.913 4.350 0.002 0.000 0.259 100 E C 0.348 176.933 176.600 -0.024 0.000 1.117 100 E CA -0.188 56.199 56.400 -0.021 0.000 0.913 100 E CB 0.504 30.182 29.700 -0.036 0.000 1.057 100 E HN 0.499 nan 8.360 nan 0.000 0.432 101 Q N 0.864 120.645 119.800 -0.032 0.000 2.348 101 Q HA 0.565 4.906 4.340 0.002 0.000 0.271 101 Q C -0.546 175.420 176.000 -0.056 0.000 1.067 101 Q CA -0.664 55.120 55.803 -0.030 0.000 0.839 101 Q CB 2.032 30.759 28.738 -0.018 0.000 1.354 101 Q HN 0.465 nan 8.270 nan 0.000 0.447 102 I N -2.171 118.364 120.570 -0.058 0.000 2.892 102 I HA 0.581 4.752 4.170 0.002 0.000 0.306 102 I C -0.702 175.381 176.117 -0.057 0.000 1.078 102 I CA -1.327 59.922 61.300 -0.085 0.000 1.032 102 I CB 1.493 39.409 38.000 -0.139 0.000 1.229 102 I HN 0.480 nan 8.210 nan 0.000 0.435 103 I N 3.718 124.251 120.570 -0.062 0.000 2.474 103 I HA 0.368 4.539 4.170 0.002 0.000 0.287 103 I C -0.590 175.498 176.117 -0.049 0.000 1.048 103 I CA -0.324 60.952 61.300 -0.041 0.000 1.383 103 I CB 1.461 39.441 38.000 -0.032 0.000 1.412 103 I HN 0.463 nan 8.210 nan 0.000 0.531 104 L N 6.703 127.913 121.223 -0.021 0.000 2.491 104 L HA 0.429 4.771 4.340 0.002 0.000 0.267 104 L C -0.479 176.396 176.870 0.009 0.000 0.971 104 L CA -0.509 54.325 54.840 -0.010 0.000 0.857 104 L CB 1.217 43.288 42.059 0.019 0.000 1.226 104 L HN 0.559 nan 8.230 nan 0.000 0.408 105 R N 6.873 127.381 120.500 0.013 0.000 2.220 105 R HA 0.371 4.712 4.340 0.002 0.000 0.340 105 R C -2.128 174.182 176.300 0.016 0.000 1.076 105 R CA -1.535 54.576 56.100 0.018 0.000 0.920 105 R CB 0.827 31.141 30.300 0.023 0.000 1.062 105 R HN 0.383 nan 8.270 nan 0.000 0.469 106 P HA 0.081 nan 4.420 nan 0.000 0.226 106 P C -1.202 176.097 177.300 -0.002 0.000 1.783 106 P CA 0.018 63.121 63.100 0.005 0.000 0.980 106 P CB 0.175 31.885 31.700 0.017 0.000 1.967 107 K N 2.266 122.656 120.400 -0.017 0.000 2.679 107 K HA 0.304 4.625 4.320 0.002 0.000 0.188 107 K C -2.609 173.938 176.600 -0.088 0.000 1.055 107 K CA -1.627 54.639 56.287 -0.034 0.000 1.006 107 K CB 1.824 34.309 32.500 -0.025 0.000 1.317 107 K HN 0.262 nan 8.250 nan 0.000 0.584 108 P HA 0.105 nan 4.420 nan 0.000 0.271 108 P C 0.072 177.239 177.300 -0.221 0.000 1.220 108 P CA -0.206 62.801 63.100 -0.154 0.000 0.768 108 P CB 1.129 32.809 31.700 -0.034 0.000 0.848 109 V N -0.611 119.020 119.914 -0.472 0.000 3.165 109 V HA 1.012 5.134 4.120 0.002 0.000 0.309 109 V C -0.142 175.596 176.094 -0.594 0.000 1.267 109 V CA -0.466 61.545 62.300 -0.483 0.000 1.067 109 V CB 1.320 32.859 31.823 -0.474 0.000 1.082 109 V HN 0.968 nan 8.190 nan 0.000 0.451 110 G N -0.592 108.042 108.800 -0.277 0.000 2.362 110 G HA2 0.320 4.281 3.960 0.002 0.000 0.656 110 G HA3 0.320 4.281 3.960 0.002 0.000 0.656 110 G C -0.108 174.832 174.900 0.065 0.000 1.376 110 G CA 0.272 45.376 45.100 0.006 0.000 0.971 110 G HN 1.676 nan 8.290 nan 0.000 0.636 111 T N -0.027 114.602 114.554 0.126 0.000 3.054 111 T HA 0.276 4.628 4.350 0.002 0.000 0.255 111 T C 1.444 176.216 174.700 0.121 0.000 1.035 111 T CA 0.206 62.367 62.100 0.103 0.000 0.941 111 T CB -0.396 68.530 68.868 0.097 0.000 1.026 111 T HN 0.472 nan 8.240 nan 0.000 0.533 112 L N 3.383 124.682 121.223 0.127 0.000 2.650 112 L HA 0.321 4.663 4.340 0.002 0.000 0.239 112 L C -0.002 176.944 176.870 0.126 0.000 1.412 112 L CA -0.497 54.425 54.840 0.135 0.000 1.219 112 L CB -0.693 41.402 42.059 0.061 0.000 1.534 112 L HN 0.181 nan 8.230 nan 0.000 0.430 113 V N -3.274 116.719 119.914 0.131 0.000 2.769 113 V HA 0.395 4.516 4.120 0.002 0.000 0.312 113 V C 1.154 177.338 176.094 0.150 0.000 1.061 113 V CA -0.777 61.596 62.300 0.123 0.000 0.931 113 V CB 2.351 34.228 31.823 0.089 0.000 1.010 113 V HN 0.231 nan 8.190 nan 0.000 0.433 114 I N 0.571 121.241 120.570 0.167 0.000 2.335 114 I HA -0.142 4.029 4.170 0.002 0.000 0.251 114 I C 1.937 178.157 176.117 0.172 0.000 1.129 114 I CA 1.668 63.096 61.300 0.214 0.000 1.402 114 I CB -0.228 37.918 38.000 0.244 0.000 1.069 114 I HN 0.761 nan 8.210 nan 0.000 0.424 115 D N 1.189 121.660 120.400 0.118 0.000 2.265 115 D HA -0.135 4.506 4.640 0.002 0.000 0.208 115 D C 1.884 178.233 176.300 0.082 0.000 0.977 115 D CA 1.310 55.361 54.000 0.085 0.000 0.871 115 D CB -0.028 40.807 40.800 0.059 0.000 0.925 115 D HN 0.382 nan 8.370 nan 0.000 0.485 116 A N -0.221 122.656 122.820 0.095 0.000 2.302 116 A HA 0.263 4.584 4.320 0.002 0.000 0.219 116 A C 0.554 178.190 177.584 0.087 0.000 1.243 116 A CA -0.042 52.042 52.037 0.079 0.000 0.856 116 A CB -0.085 18.960 19.000 0.076 0.000 0.893 116 A HN 0.115 nan 8.150 nan 0.000 0.491 117 L N -0.044 121.251 121.223 0.119 0.000 2.386 117 L HA 0.425 4.766 4.340 0.002 0.000 0.271 117 L C -0.428 176.521 176.870 0.131 0.000 0.993 117 L CA -0.868 54.056 54.840 0.141 0.000 0.819 117 L CB 2.081 44.270 42.059 0.216 0.000 1.294 117 L HN 0.125 nan 8.230 nan 0.000 0.414 118 L N 4.537 125.822 121.223 0.103 0.000 2.514 118 L HA 0.089 4.430 4.340 0.002 0.000 0.280 118 L C -1.772 175.163 176.870 0.108 0.000 1.223 118 L CA -1.306 53.583 54.840 0.081 0.000 0.864 118 L CB 0.142 42.239 42.059 0.063 0.000 1.118 118 L HN 0.322 nan 8.230 nan 0.000 0.494 119 P HA 0.158 nan 4.420 nan 0.000 0.269 119 P C -0.244 177.045 177.300 -0.018 0.000 1.209 119 P CA -0.000 63.061 63.100 -0.064 0.000 0.776 119 P CB 1.187 32.825 31.700 -0.103 0.000 0.876 120 G N 1.585 110.340 108.800 -0.075 0.000 2.664 120 G HA2 0.418 4.379 3.960 0.002 0.000 0.303 120 G HA3 0.418 4.379 3.960 0.002 0.000 0.303 120 G C -0.095 174.829 174.900 0.041 0.000 1.243 120 G CA -0.392 44.760 45.100 0.086 0.000 0.826 120 G HN 0.484 nan 8.290 nan 0.000 0.498 121 K N -1.361 119.148 120.400 0.181 0.000 2.435 121 K HA 0.444 4.766 4.320 0.002 0.000 0.199 121 K C 0.633 177.399 176.600 0.276 0.000 1.153 121 K CA 0.026 56.408 56.287 0.158 0.000 0.974 121 K CB 0.728 33.269 32.500 0.067 0.000 0.997 121 K HN 0.231 nan 8.250 nan 0.000 0.547 122 R N 0.911 121.586 120.500 0.291 0.000 2.575 122 R HA 0.409 4.750 4.340 0.002 0.000 0.293 122 R C -1.879 174.341 176.300 -0.135 0.000 0.983 122 R CA -1.018 55.108 56.100 0.044 0.000 0.887 122 R CB 1.959 32.252 30.300 -0.013 0.000 1.184 122 R HN 0.065 nan 8.270 nan 0.000 0.445 123 L N 2.759 123.644 121.223 -0.563 0.000 2.341 123 L HA 0.575 4.917 4.340 0.002 0.000 0.278 123 L C -1.697 174.746 176.870 -0.712 0.000 1.005 123 L CA -0.547 53.827 54.840 -0.778 0.000 0.818 123 L CB 1.163 42.359 42.059 -1.438 0.000 1.259 123 L HN 0.520 nan 8.230 nan 0.000 0.418 124 W N 4.788 125.778 121.300 -0.517 0.000 2.573 124 W HA 0.573 5.234 4.660 0.003 0.000 0.326 124 W C -0.956 175.340 176.519 -0.372 0.000 1.049 124 W CA -0.356 56.734 57.345 -0.425 0.000 1.220 124 W CB 1.262 30.599 29.460 -0.205 0.000 1.373 124 W HN 0.259 nan 8.180 nan 0.000 0.507 125 F N 3.879 123.697 119.950 -0.220 0.000 2.427 125 F HA 0.503 5.032 4.527 0.002 0.000 0.348 125 F C -0.091 175.489 175.800 -0.367 0.000 1.125 125 F CA -1.127 56.419 58.000 -0.757 0.000 0.989 125 F CB 0.912 39.256 39.000 -1.093 0.000 1.165 125 F HN -0.149 nan 8.300 nan 0.000 0.442 126 L N 4.625 125.847 121.223 -0.001 0.000 2.324 126 L HA 0.749 5.090 4.340 0.002 0.000 0.274 126 L C -0.366 176.790 176.870 0.476 0.000 1.012 126 L CA -0.489 54.512 54.840 0.268 0.000 0.859 126 L CB 1.301 43.505 42.059 0.241 0.000 1.224 126 L HN 0.658 nan 8.230 nan 0.000 0.429 127 A N 1.855 124.924 122.820 0.414 0.000 2.469 127 A HA 0.870 5.191 4.320 0.002 0.000 0.299 127 A C -0.735 176.916 177.584 0.111 0.000 1.098 127 A CA -0.539 51.668 52.037 0.283 0.000 0.737 127 A CB 2.333 21.547 19.000 0.356 0.000 1.312 127 A HN 0.403 nan 8.150 nan 0.000 0.414 128 T N -0.169 114.236 114.554 -0.249 0.000 2.893 128 T HA 0.623 4.974 4.350 0.002 0.000 0.291 128 T C 0.712 175.446 174.700 0.057 0.000 1.028 128 T CA 1.252 63.258 62.100 -0.157 0.000 0.995 128 T CB 0.836 69.352 68.868 -0.585 0.000 1.051 128 T HN 2.648 nan 8.240 nan 0.000 0.470 129 G N 2.916 111.823 108.800 0.179 0.000 2.582 129 G HA2 -0.348 3.613 3.960 0.002 0.000 0.288 129 G HA3 -0.348 3.613 3.960 0.002 0.000 0.288 129 G C 1.184 176.288 174.900 0.341 0.000 1.247 129 G CA 1.242 46.467 45.100 0.208 0.000 0.972 129 G HN 1.685 nan 8.290 nan 0.000 0.557 130 T N -0.981 113.687 114.554 0.189 0.000 3.155 130 T HA 0.250 4.601 4.350 0.002 0.000 0.264 130 T C 2.258 177.041 174.700 0.139 0.000 1.160 130 T CA 1.470 63.681 62.100 0.185 0.000 1.075 130 T CB -0.359 68.471 68.868 -0.063 0.000 0.921 130 T HN 1.767 nan 8.240 nan 0.000 0.533 131 G N 1.189 110.039 108.800 0.085 0.000 2.559 131 G HA2 0.001 3.963 3.960 0.002 0.000 0.216 131 G HA3 0.001 3.963 3.960 0.002 0.000 0.216 131 G C 1.241 176.121 174.900 -0.033 0.000 1.126 131 G CA 0.247 45.339 45.100 -0.014 0.000 0.778 131 G HN 0.617 nan 8.290 nan 0.000 0.543 132 I N 0.689 121.248 120.570 -0.018 0.000 2.567 132 I HA -0.056 4.115 4.170 0.002 0.000 0.257 132 I C 2.910 178.965 176.117 -0.103 0.000 1.184 132 I CA 0.976 62.228 61.300 -0.080 0.000 1.451 132 I CB 0.038 37.760 38.000 -0.462 0.000 1.089 132 I HN 0.223 nan 8.210 nan 0.000 0.441 133 A N 2.356 125.149 122.820 -0.044 0.000 1.881 133 A HA -0.216 4.106 4.320 0.002 0.000 0.219 133 A C 0.003 177.471 177.584 -0.194 0.000 1.215 133 A CA 2.464 54.478 52.037 -0.038 0.000 0.648 133 A CB -2.364 16.660 19.000 0.041 0.000 0.832 133 A HN 0.427 nan 8.150 nan 0.000 0.455 134 P HA -0.097 nan 4.420 nan 0.000 0.225 134 P C 1.026 177.998 177.300 -0.548 0.000 1.148 134 P CA 0.971 63.791 63.100 -0.467 0.000 0.779 134 P CB -0.253 31.079 31.700 -0.613 0.000 0.780 135 F N 0.123 119.895 119.950 -0.297 0.000 2.473 135 F HA 0.168 4.696 4.527 0.002 0.000 0.294 135 F C 2.622 178.252 175.800 -0.283 0.000 1.103 135 F CA 0.269 57.974 58.000 -0.491 0.000 1.442 135 F CB -0.771 37.929 39.000 -0.499 0.000 1.097 135 F HN -0.109 nan 8.300 nan 0.000 0.547 136 A N -0.370 122.408 122.820 -0.069 0.000 1.940 136 A HA -0.236 4.086 4.320 0.002 0.000 0.219 136 A C 2.311 179.849 177.584 -0.076 0.000 1.176 136 A CA 2.157 54.136 52.037 -0.096 0.000 0.631 136 A CB -0.995 17.954 19.000 -0.086 0.000 0.814 136 A HN 0.337 nan 8.150 nan 0.000 0.446 137 S N -0.639 115.005 115.700 -0.093 0.000 2.335 137 S HA -0.046 4.425 4.470 0.002 0.000 0.217 137 S C 1.935 176.525 174.600 -0.017 0.000 1.032 137 S CA 1.308 59.466 58.200 -0.070 0.000 0.985 137 S CB -0.448 62.722 63.200 -0.050 0.000 0.896 137 S HN 0.473 nan 8.310 nan 0.000 0.445 138 L N 0.881 122.076 121.223 -0.047 0.000 2.131 138 L HA -0.016 4.326 4.340 0.002 0.000 0.210 138 L C 2.688 179.665 176.870 0.179 0.000 1.092 138 L CA 1.117 55.966 54.840 0.015 0.000 0.759 138 L CB -0.365 41.587 42.059 -0.180 0.000 0.903 138 L HN 0.405 nan 8.230 nan 0.000 0.435 139 M N -0.908 118.812 119.600 0.201 0.000 2.358 139 M HA -0.161 4.321 4.480 0.002 0.000 0.264 139 M C 1.433 177.946 176.300 0.355 0.000 1.064 139 M CA 1.503 57.002 55.300 0.332 0.000 1.093 139 M CB -0.088 32.652 32.600 0.234 0.000 1.401 139 M HN 0.165 nan 8.290 nan 0.000 0.440 140 R N -0.212 120.442 120.500 0.257 0.000 2.507 140 R HA 0.096 4.438 4.340 0.002 0.000 0.298 140 R C -0.170 176.388 176.300 0.431 0.000 0.999 140 R CA -0.111 56.188 56.100 0.332 0.000 1.082 140 R CB 0.168 30.602 30.300 0.223 0.000 1.246 140 R HN 0.031 nan 8.270 nan 0.000 0.553 141 E N 1.501 121.907 120.200 0.343 0.000 2.115 141 E HA 0.178 4.530 4.350 0.002 0.000 0.282 141 E C -1.989 174.806 176.600 0.326 0.000 0.987 141 E CA -2.800 53.779 56.400 0.298 0.000 0.797 141 E CB 1.403 31.205 29.700 0.170 0.000 1.086 141 E HN -0.174 nan 8.360 nan 0.000 0.397 142 P HA -0.205 nan 4.420 nan 0.000 0.216 142 P C 0.821 178.260 177.300 0.231 0.000 1.153 142 P CA 1.293 64.556 63.100 0.273 0.000 0.858 142 P CB 0.276 32.056 31.700 0.132 0.000 0.789 143 E N -0.435 119.861 120.200 0.161 0.000 2.130 143 E HA -0.270 4.082 4.350 0.002 0.000 0.196 143 E C 1.935 178.620 176.600 0.142 0.000 0.998 143 E CA 1.313 57.788 56.400 0.126 0.000 0.806 143 E CB -0.559 29.205 29.700 0.106 0.000 0.738 143 E HN 0.083 nan 8.360 nan 0.000 0.459 144 A N 0.085 122.965 122.820 0.101 0.000 1.917 144 A HA -0.214 4.108 4.320 0.002 0.000 0.219 144 A C 1.732 179.261 177.584 -0.092 0.000 1.182 144 A CA 1.760 53.789 52.037 -0.013 0.000 0.633 144 A CB -0.866 17.971 19.000 -0.271 0.000 0.819 144 A HN 0.460 nan 8.150 nan 0.000 0.448 145 Y N -0.103 120.299 120.300 0.169 0.000 2.523 145 Y HA 0.084 4.636 4.550 0.002 0.000 0.279 145 Y C 2.238 178.181 175.900 0.072 0.000 1.139 145 Y CA 0.886 59.052 58.100 0.109 0.000 1.296 145 Y CB -0.152 38.347 38.460 0.065 0.000 1.045 145 Y HN 0.453 nan 8.280 nan 0.000 0.538 146 E N 0.309 120.605 120.200 0.160 0.000 2.060 146 E HA -0.066 4.285 4.350 0.002 0.000 0.189 146 E C 1.534 178.122 176.600 -0.020 0.000 0.974 146 E CA 0.703 57.143 56.400 0.067 0.000 0.808 146 E CB 0.035 29.762 29.700 0.043 0.000 0.768 146 E HN 0.187 nan 8.360 nan 0.000 0.453 147 K N 0.223 120.573 120.400 -0.083 0.000 2.444 147 K HA 0.151 4.472 4.320 0.002 0.000 0.193 147 K C -0.309 175.823 176.600 -0.780 0.000 1.024 147 K CA 0.343 56.397 56.287 -0.389 0.000 1.077 147 K CB 0.297 32.522 32.500 -0.458 0.000 0.833 147 K HN 0.025 nan 8.250 nan 0.000 0.517 148 F N -0.186 119.747 119.950 -0.027 0.000 2.591 148 F HA 0.242 4.771 4.527 0.002 0.000 0.309 148 F C 0.869 176.649 175.800 -0.033 0.000 1.098 148 F CA -1.046 56.923 58.000 -0.052 0.000 0.937 148 F CB 1.786 40.717 39.000 -0.115 0.000 1.250 148 F HN -0.247 nan 8.300 nan 0.000 0.447 149 D N 0.571 121.057 120.400 0.143 0.000 2.249 149 D HA -0.023 4.619 4.640 0.002 0.000 0.205 149 D C 0.012 176.343 176.300 0.052 0.000 0.962 149 D CA 1.152 55.197 54.000 0.075 0.000 0.860 149 D CB 0.626 41.448 40.800 0.036 0.000 0.955 149 D HN 0.576 nan 8.370 nan 0.000 0.505 150 E N 0.028 120.237 120.200 0.015 0.000 2.290 150 E HA 0.372 4.724 4.350 0.002 0.000 0.274 150 E C -1.659 174.791 176.600 -0.250 0.000 0.889 150 E CA -0.468 55.872 56.400 -0.101 0.000 0.760 150 E CB 2.765 32.372 29.700 -0.154 0.000 1.206 150 E HN -0.320 nan 8.360 nan 0.000 0.419 151 V N 5.602 125.343 119.914 -0.288 0.000 2.409 151 V HA 0.374 4.495 4.120 0.002 0.000 0.290 151 V C -0.596 175.205 176.094 -0.488 0.000 1.017 151 V CA -0.762 61.236 62.300 -0.503 0.000 0.841 151 V CB 1.235 32.789 31.823 -0.449 0.000 1.003 151 V HN 0.589 nan 8.190 nan 0.000 0.426 152 I N 5.618 125.761 120.570 -0.711 0.000 2.330 152 I HA 0.432 4.603 4.170 0.002 0.000 0.289 152 I C -0.109 175.816 176.117 -0.320 0.000 1.001 152 I CA -0.622 60.334 61.300 -0.574 0.000 1.193 152 I CB 1.430 38.774 38.000 -1.093 0.000 1.345 152 I HN 0.636 nan 8.210 nan 0.000 0.461 153 M N 8.395 127.970 119.600 -0.041 0.000 2.080 153 M HA 0.434 4.915 4.480 0.002 0.000 0.350 153 M C -0.967 175.482 176.300 0.247 0.000 1.143 153 M CA 0.157 55.556 55.300 0.165 0.000 1.064 153 M CB 0.601 33.392 32.600 0.319 0.000 1.429 153 M HN 0.438 nan 8.290 nan 0.000 0.418 154 M N 4.093 123.840 119.600 0.246 0.000 2.180 154 M HA 0.306 4.788 4.480 0.002 0.000 0.350 154 M C -0.882 175.628 176.300 0.351 0.000 1.125 154 M CA -0.175 55.316 55.300 0.318 0.000 1.031 154 M CB 1.077 33.877 32.600 0.334 0.000 1.623 154 M HN 0.601 nan 8.290 nan 0.000 0.451 155 H N 2.062 121.244 119.070 0.187 0.000 2.906 155 H HA 0.649 5.206 4.556 0.002 0.000 0.324 155 H C -1.577 173.805 175.328 0.091 0.000 0.973 155 H CA -0.655 55.488 56.048 0.158 0.000 1.321 155 H CB 1.149 31.028 29.762 0.194 0.000 1.535 155 H HN 0.854 nan 8.280 nan 0.000 0.518 156 A N 4.544 127.442 122.820 0.130 0.000 2.304 156 A HA 0.610 4.932 4.320 0.002 0.000 0.323 156 A C -0.752 176.748 177.584 -0.140 0.000 1.195 156 A CA -0.375 51.657 52.037 -0.009 0.000 0.826 156 A CB 0.460 19.534 19.000 0.124 0.000 1.184 156 A HN 0.734 nan 8.150 nan 0.000 0.496 157 C N 0.694 119.872 119.300 -0.203 0.000 3.236 157 C HA 0.492 4.954 4.460 0.002 0.000 0.312 157 C C 1.765 176.680 174.990 -0.125 0.000 1.374 157 C CA -0.685 58.224 59.018 -0.181 0.000 1.455 157 C CB 1.905 29.478 27.740 -0.279 0.000 1.834 157 C HN 1.131 nan 8.230 nan 0.000 0.460 158 R N 0.339 120.787 120.500 -0.086 0.000 2.066 158 R HA -0.001 4.340 4.340 0.002 0.000 0.232 158 R C 0.808 177.053 176.300 -0.091 0.000 1.131 158 R CA 1.703 57.765 56.100 -0.064 0.000 0.955 158 R CB -0.190 30.088 30.300 -0.037 0.000 0.851 158 R HN 0.912 nan 8.270 nan 0.000 0.432 159 T N -3.809 110.675 114.554 -0.116 0.000 2.916 159 T HA 0.296 4.647 4.350 0.002 0.000 0.292 159 T C 1.159 175.729 174.700 -0.217 0.000 1.064 159 T CA -0.987 61.033 62.100 -0.133 0.000 1.011 159 T CB 2.011 70.836 68.868 -0.072 0.000 1.152 159 T HN -0.203 nan 8.240 nan 0.000 0.510 160 V N 1.426 121.185 119.914 -0.259 0.000 2.343 160 V HA -0.103 4.019 4.120 0.002 0.000 0.247 160 V C 3.178 179.164 176.094 -0.180 0.000 1.051 160 V CA 2.385 64.468 62.300 -0.362 0.000 1.036 160 V CB -1.604 30.039 31.823 -0.300 0.000 0.654 160 V HN 1.084 nan 8.190 nan 0.000 0.451 161 A N -0.306 122.474 122.820 -0.067 0.000 1.978 161 A HA -0.271 4.051 4.320 0.002 0.000 0.220 161 A C 2.130 179.745 177.584 0.051 0.000 1.170 161 A CA 1.933 53.987 52.037 0.030 0.000 0.636 161 A CB -0.532 18.507 19.000 0.064 0.000 0.810 161 A HN 0.652 nan 8.150 nan 0.000 0.448 162 E N -0.470 119.728 120.200 -0.003 0.000 2.333 162 E HA -0.081 4.271 4.350 0.002 0.000 0.198 162 E C 1.409 178.017 176.600 0.013 0.000 1.007 162 E CA 0.686 57.100 56.400 0.024 0.000 0.845 162 E CB -0.203 29.479 29.700 -0.031 0.000 0.766 162 E HN 0.669 nan 8.360 nan 0.000 0.507 163 L N 0.685 121.862 121.223 -0.076 0.000 2.509 163 L HA -0.025 4.316 4.340 0.002 0.000 0.222 163 L C 2.086 178.953 176.870 -0.005 0.000 1.123 163 L CA 0.123 54.931 54.840 -0.053 0.000 0.856 163 L CB -0.003 41.960 42.059 -0.160 0.000 0.985 163 L HN -0.005 nan 8.230 nan 0.000 0.456 164 E N 0.122 120.302 120.200 -0.033 0.000 2.031 164 E HA -0.267 4.085 4.350 0.002 0.000 0.193 164 E C 1.918 178.242 176.600 -0.460 0.000 0.994 164 E CA 1.502 57.847 56.400 -0.092 0.000 0.800 164 E CB -0.372 29.398 29.700 0.117 0.000 0.752 164 E HN 0.448 nan 8.360 nan 0.000 0.447 165 Y N 1.346 121.062 120.300 -0.974 0.000 2.053 165 Y HA -0.237 4.314 4.550 0.002 0.000 0.277 165 Y C 2.359 177.805 175.900 -0.757 0.000 1.159 165 Y CA 2.273 59.511 58.100 -1.437 0.000 1.125 165 Y CB -0.882 36.679 38.460 -1.497 0.000 0.969 165 Y HN 0.034 nan 8.280 nan 0.000 0.492 166 G N 0.189 108.613 108.800 -0.627 0.000 2.418 166 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 166 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 166 G C 1.859 176.476 174.900 -0.471 0.000 1.158 166 G CA 0.834 45.618 45.100 -0.526 0.000 0.771 166 G HN 0.408 nan 8.290 nan 0.000 0.545 167 R N 0.046 120.393 120.500 -0.256 0.000 2.096 167 R HA -0.055 4.286 4.340 0.002 0.000 0.235 167 R C 2.489 178.644 176.300 -0.240 0.000 1.127 167 R CA 1.569 57.553 56.100 -0.193 0.000 0.968 167 R CB -0.412 29.943 30.300 0.092 0.000 0.861 167 R HN 0.442 nan 8.270 nan 0.000 0.440 168 Q N 0.772 120.415 119.800 -0.261 0.000 2.079 168 Q HA -0.165 4.176 4.340 0.002 0.000 0.200 168 Q C 2.267 178.135 176.000 -0.220 0.000 0.974 168 Q CA 1.330 57.033 55.803 -0.166 0.000 0.840 168 Q CB -0.108 28.579 28.738 -0.085 0.000 0.898 168 Q HN 0.440 nan 8.270 nan 0.000 0.430 169 L N 0.165 121.144 121.223 -0.406 0.000 1.989 169 L HA -0.202 4.139 4.340 0.002 0.000 0.211 169 L C 2.309 179.014 176.870 -0.275 0.000 1.071 169 L CA 1.214 55.829 54.840 -0.374 0.000 0.749 169 L CB -0.298 41.412 42.059 -0.581 0.000 0.890 169 L HN 0.055 nan 8.230 nan 0.000 0.431 170 V N -0.077 119.615 119.914 -0.369 0.000 2.295 170 V HA -0.284 3.838 4.120 0.002 0.000 0.246 170 V C 2.506 178.485 176.094 -0.191 0.000 1.049 170 V CA 2.005 64.102 62.300 -0.338 0.000 1.024 170 V CB -0.602 30.804 31.823 -0.695 0.000 0.648 170 V HN 0.522 nan 8.190 nan 0.000 0.447 171 E N 0.845 120.948 120.200 -0.162 0.000 2.058 171 E HA -0.213 4.139 4.350 0.002 0.000 0.194 171 E C 2.154 178.726 176.600 -0.046 0.000 0.997 171 E CA 1.810 58.170 56.400 -0.066 0.000 0.801 171 E CB -0.579 29.105 29.700 -0.027 0.000 0.746 171 E HN 0.500 nan 8.360 nan 0.000 0.450 172 A N 0.694 123.483 122.820 -0.051 0.000 1.908 172 A HA -0.190 4.131 4.320 0.002 0.000 0.218 172 A C 2.333 179.903 177.584 -0.023 0.000 1.181 172 A CA 1.660 53.684 52.037 -0.023 0.000 0.627 172 A CB -0.863 18.128 19.000 -0.014 0.000 0.818 172 A HN 0.349 nan 8.150 nan 0.000 0.445 173 L N -0.953 120.247 121.223 -0.039 0.000 1.956 173 L HA -0.319 4.022 4.340 0.002 0.000 0.216 173 L C 2.965 179.810 176.870 -0.041 0.000 1.073 173 L CA 2.164 56.984 54.840 -0.033 0.000 0.762 173 L CB -0.970 41.067 42.059 -0.036 0.000 0.889 173 L HN 0.509 nan 8.230 nan 0.000 0.433 174 Q N -0.366 119.409 119.800 -0.042 0.000 2.181 174 Q HA -0.224 4.118 4.340 0.002 0.000 0.205 174 Q C 2.051 178.035 176.000 -0.026 0.000 0.980 174 Q CA 1.568 57.350 55.803 -0.034 0.000 0.862 174 Q CB -0.101 28.625 28.738 -0.020 0.000 0.905 174 Q HN 0.583 nan 8.270 nan 0.000 0.429 175 E N 0.881 121.070 120.200 -0.019 0.000 2.122 175 E HA -0.069 4.282 4.350 0.002 0.000 0.190 175 E C 0.508 177.099 176.600 -0.014 0.000 0.977 175 E CA -0.016 56.378 56.400 -0.011 0.000 0.820 175 E CB 0.037 29.736 29.700 -0.002 0.000 0.770 175 E HN 0.286 nan 8.360 nan 0.000 0.462 176 D N 1.383 121.774 120.400 -0.015 0.000 2.531 176 D HA -0.061 4.580 4.640 0.002 0.000 0.239 176 D C -1.748 174.535 176.300 -0.028 0.000 1.144 176 D CA -1.149 52.841 54.000 -0.017 0.000 0.869 176 D CB 1.222 42.012 40.800 -0.016 0.000 1.160 176 D HN -0.129 nan 8.370 nan 0.000 0.484 177 P HA -0.127 nan 4.420 nan 0.000 0.216 177 P C 1.475 178.750 177.300 -0.043 0.000 1.153 177 P CA 0.449 63.531 63.100 -0.030 0.000 0.848 177 P CB 0.203 31.889 31.700 -0.024 0.000 0.787 178 L N -0.786 120.408 121.223 -0.048 0.000 1.982 178 L HA -0.059 4.282 4.340 0.002 0.000 0.206 178 L C 2.309 179.130 176.870 -0.081 0.000 1.078 178 L CA 1.686 56.488 54.840 -0.064 0.000 0.749 178 L CB -1.296 40.721 42.059 -0.070 0.000 0.894 178 L HN -0.199 nan 8.230 nan 0.000 0.436 179 I N 0.047 120.566 120.570 -0.084 0.000 2.118 179 I HA -0.275 3.896 4.170 0.002 0.000 0.241 179 I C 2.427 178.471 176.117 -0.120 0.000 1.070 179 I CA 1.570 62.806 61.300 -0.106 0.000 1.327 179 I CB -1.176 36.780 38.000 -0.074 0.000 1.034 179 I HN 0.515 nan 8.210 nan 0.000 0.405 180 G N -0.072 108.677 108.800 -0.086 0.000 2.516 180 G HA2 -0.303 3.659 3.960 0.002 0.000 0.221 180 G HA3 -0.303 3.659 3.960 0.002 0.000 0.221 180 G C 1.492 176.341 174.900 -0.084 0.000 1.107 180 G CA 1.217 46.270 45.100 -0.078 0.000 0.747 180 G HN 0.560 nan 8.290 nan 0.000 0.567 181 E N -0.149 119.999 120.200 -0.086 0.000 2.132 181 E HA 0.100 4.451 4.350 0.002 0.000 0.193 181 E C 2.080 178.619 176.600 -0.103 0.000 0.951 181 E CA -0.246 56.107 56.400 -0.079 0.000 0.843 181 E CB -0.221 29.442 29.700 -0.061 0.000 0.807 181 E HN 0.345 nan 8.360 nan 0.000 0.467 182 L N 1.067 122.214 121.223 -0.125 0.000 2.721 182 L HA -0.026 4.315 4.340 0.002 0.000 0.241 182 L C 1.088 177.808 176.870 -0.251 0.000 1.168 182 L CA 0.061 54.813 54.840 -0.147 0.000 0.866 182 L CB 0.155 42.129 42.059 -0.141 0.000 0.996 182 L HN 0.134 nan 8.230 nan 0.000 0.451 183 V N -2.050 117.704 119.914 -0.266 0.000 3.264 183 V HA -0.015 4.106 4.120 0.002 0.000 0.262 183 V C 0.839 176.830 176.094 -0.173 0.000 1.616 183 V CA -0.275 61.795 62.300 -0.384 0.000 1.033 183 V CB 0.543 32.052 31.823 -0.524 0.000 0.865 183 V HN 0.476 nan 8.190 nan 0.000 0.420 184 E N 1.594 121.726 120.200 -0.112 0.000 2.529 184 E HA 0.268 4.620 4.350 0.002 0.000 0.259 184 E C 1.199 177.776 176.600 -0.038 0.000 0.966 184 E CA 0.836 57.200 56.400 -0.060 0.000 0.937 184 E CB 0.287 29.959 29.700 -0.047 0.000 0.923 184 E HN 0.497 nan 8.360 nan 0.000 0.468 185 G N 3.575 112.363 108.800 -0.019 0.000 2.234 185 G HA2 -0.353 3.609 3.960 0.002 0.000 0.260 185 G HA3 -0.353 3.609 3.960 0.002 0.000 0.260 185 G C 0.882 175.783 174.900 0.002 0.000 0.987 185 G CA 0.632 45.727 45.100 -0.009 0.000 0.625 185 G HN 0.560 nan 8.290 nan 0.000 0.532 186 K N -1.047 119.365 120.400 0.019 0.000 2.225 186 K HA 0.329 4.650 4.320 0.002 0.000 0.204 186 K C 0.856 177.507 176.600 0.085 0.000 1.047 186 K CA 0.077 56.408 56.287 0.074 0.000 0.970 186 K CB 0.213 32.821 32.500 0.180 0.000 0.939 186 K HN 0.288 nan 8.250 nan 0.000 0.472 187 L N 3.210 124.506 121.223 0.123 0.000 2.361 187 L HA 0.080 4.422 4.340 0.002 0.000 0.278 187 L C -0.850 176.052 176.870 0.053 0.000 1.113 187 L CA 0.475 55.386 54.840 0.118 0.000 0.849 187 L CB 0.210 42.369 42.059 0.168 0.000 1.155 187 L HN -0.044 nan 8.230 nan 0.000 0.452 188 K N 5.834 126.240 120.400 0.010 0.000 2.323 188 K HA 0.274 4.596 4.320 0.002 0.000 0.259 188 K C -1.573 175.110 176.600 0.138 0.000 0.947 188 K CA -0.774 55.537 56.287 0.040 0.000 0.819 188 K CB 2.064 34.529 32.500 -0.059 0.000 1.109 188 K HN 0.444 nan 8.250 nan 0.000 0.429 189 Y N 2.467 122.814 120.300 0.078 0.000 2.328 189 Y HA 0.256 4.807 4.550 0.003 0.000 0.337 189 Y C -1.528 174.516 175.900 0.238 0.000 0.966 189 Y CA -1.417 56.763 58.100 0.133 0.000 1.136 189 Y CB 0.808 39.332 38.460 0.107 0.000 1.170 189 Y HN 0.571 nan 8.280 nan 0.000 0.470 190 Y N 9.547 129.730 120.300 -0.195 0.000 2.748 190 Y HA 0.499 5.050 4.550 0.002 0.000 0.359 190 Y C -2.785 172.986 175.900 -0.216 0.000 1.030 190 Y CA -3.010 54.996 58.100 -0.157 0.000 1.169 190 Y CB 0.782 39.219 38.460 -0.038 0.000 1.127 190 Y HN 0.454 nan 8.280 nan 0.000 0.644 191 P HA 0.316 nan 4.420 nan 0.000 0.284 191 P C -0.679 176.532 177.300 -0.148 0.000 1.253 191 P CA -0.001 62.908 63.100 -0.319 0.000 0.800 191 P CB 1.911 33.403 31.700 -0.347 0.000 0.961 192 T N -1.609 112.885 114.554 -0.099 0.000 2.896 192 T HA 0.663 5.014 4.350 0.002 0.000 0.297 192 T C -0.267 174.378 174.700 -0.091 0.000 1.108 192 T CA -0.658 61.433 62.100 -0.014 0.000 1.004 192 T CB 1.228 70.068 68.868 -0.046 0.000 1.159 192 T HN 0.465 nan 8.240 nan 0.000 0.499 193 T N -1.257 113.272 114.554 -0.041 0.000 2.945 193 T HA 0.580 4.932 4.350 0.002 0.000 0.286 193 T C 1.173 175.860 174.700 -0.022 0.000 1.025 193 T CA -0.146 61.888 62.100 -0.112 0.000 1.039 193 T CB 1.362 70.132 68.868 -0.163 0.000 1.068 193 T HN 0.929 nan 8.240 nan 0.000 0.497 194 T N -1.489 113.049 114.554 -0.026 0.000 3.023 194 T HA 0.320 4.671 4.350 0.002 0.000 0.253 194 T C 1.408 176.112 174.700 0.006 0.000 1.038 194 T CA -0.463 61.641 62.100 0.007 0.000 0.962 194 T CB 0.143 69.023 68.868 0.020 0.000 1.018 194 T HN 0.613 nan 8.240 nan 0.000 0.521 195 R N 0.509 121.004 120.500 -0.008 0.000 2.610 195 R HA 0.336 4.678 4.340 0.002 0.000 0.171 195 R C 0.487 176.787 176.300 0.001 0.000 0.892 195 R CA -0.227 55.872 56.100 -0.002 0.000 1.086 195 R CB 0.248 30.544 30.300 -0.007 0.000 1.320 195 R HN 0.348 nan 8.270 nan 0.000 0.582 196 E N 2.633 122.824 120.200 -0.015 0.000 2.376 196 E HA -0.049 4.302 4.350 0.002 0.000 0.266 196 E C -0.488 176.132 176.600 0.034 0.000 1.009 196 E CA -0.070 56.327 56.400 -0.005 0.000 0.902 196 E CB 0.660 30.337 29.700 -0.038 0.000 0.972 196 E HN -0.031 nan 8.360 nan 0.000 0.439 197 E N 2.727 122.958 120.200 0.051 0.000 2.653 197 E HA -0.060 4.291 4.350 0.002 0.000 0.264 197 E C -0.982 175.720 176.600 0.170 0.000 0.949 197 E CA 1.112 57.562 56.400 0.083 0.000 0.953 197 E CB 0.267 30.003 29.700 0.060 0.000 0.925 197 E HN 0.337 nan 8.360 nan 0.000 0.475 198 F N 2.119 122.025 119.950 -0.074 0.000 2.725 198 F HA 0.020 4.549 4.527 0.002 0.000 0.311 198 F C 1.112 176.821 175.800 -0.151 0.000 1.121 198 F CA -0.755 57.150 58.000 -0.159 0.000 0.978 198 F CB 0.413 39.275 39.000 -0.231 0.000 1.274 198 F HN 0.590 nan 8.300 nan 0.000 0.440 199 H N 1.662 120.286 119.070 -0.744 0.000 2.394 199 H HA -0.093 4.464 4.556 0.002 0.000 0.297 199 H C -0.547 174.507 175.328 -0.457 0.000 1.113 199 H CA 1.867 57.535 56.048 -0.634 0.000 1.277 199 H CB -0.280 29.024 29.762 -0.764 0.000 1.370 199 H HN 0.592 nan 8.280 nan 0.000 0.506 200 H N -0.004 118.654 119.070 -0.688 0.000 2.658 200 H HA 0.486 5.043 4.556 0.002 0.000 0.337 200 H C -0.336 174.950 175.328 -0.071 0.000 1.009 200 H CA -0.728 55.164 56.048 -0.260 0.000 1.231 200 H CB 1.701 31.274 29.762 -0.315 0.000 1.508 200 H HN 0.086 nan 8.280 nan 0.000 0.517 201 M N 1.384 121.035 119.600 0.086 0.000 2.761 201 M HA 0.586 5.068 4.480 0.002 0.000 0.305 201 M C -0.097 176.229 176.300 0.044 0.000 1.235 201 M CA -0.614 54.730 55.300 0.074 0.000 0.850 201 M CB 2.681 35.323 32.600 0.072 0.000 1.744 201 M HN 0.900 nan 8.290 nan 0.000 0.480 202 G N 1.103 109.930 108.800 0.046 0.000 2.617 202 G HA2 -0.065 3.897 3.960 0.002 0.000 0.686 202 G HA3 -0.065 3.897 3.960 0.002 0.000 0.686 202 G C -1.306 173.635 174.900 0.067 0.000 1.214 202 G CA -1.083 44.047 45.100 0.050 0.000 0.796 202 G HN 0.707 nan 8.290 nan 0.000 0.654 203 R N 0.530 121.072 120.500 0.069 0.000 2.641 203 R HA 0.391 4.733 4.340 0.002 0.000 0.269 203 R C 1.705 178.068 176.300 0.105 0.000 1.074 203 R CA -0.294 55.865 56.100 0.098 0.000 1.133 203 R CB 0.702 31.052 30.300 0.083 0.000 1.029 203 R HN 0.489 nan 8.270 nan 0.000 0.488 204 I N 1.205 121.872 120.570 0.161 0.000 2.208 204 I HA -0.345 3.826 4.170 0.002 0.000 0.245 204 I C 2.510 178.634 176.117 0.012 0.000 1.097 204 I CA 2.025 63.406 61.300 0.135 0.000 1.363 204 I CB -0.470 37.672 38.000 0.237 0.000 1.051 204 I HN 0.817 nan 8.210 nan 0.000 0.413 205 T N -1.677 112.854 114.554 -0.037 0.000 2.684 205 T HA -0.222 4.129 4.350 0.002 0.000 0.267 205 T C 1.542 176.209 174.700 -0.056 0.000 1.036 205 T CA 1.690 63.736 62.100 -0.091 0.000 1.148 205 T CB -0.520 68.279 68.868 -0.116 0.000 0.863 205 T HN 0.275 nan 8.240 nan 0.000 0.436 206 D N 1.601 121.987 120.400 -0.024 0.000 2.117 206 D HA -0.044 4.597 4.640 0.002 0.000 0.198 206 D C 2.212 178.493 176.300 -0.031 0.000 0.982 206 D CA 0.868 54.855 54.000 -0.021 0.000 0.828 206 D CB -0.469 40.330 40.800 -0.002 0.000 0.967 206 D HN 0.349 nan 8.370 nan 0.000 0.464 207 N N 0.767 119.453 118.700 -0.022 0.000 2.223 207 N HA -0.066 4.676 4.740 0.002 0.000 0.185 207 N C 2.058 177.443 175.510 -0.208 0.000 1.016 207 N CA 0.271 53.283 53.050 -0.064 0.000 0.863 207 N CB -0.208 38.309 38.487 0.050 0.000 0.983 207 N HN 0.248 nan 8.380 nan 0.000 0.429 208 L N 0.510 121.624 121.223 -0.181 0.000 2.023 208 L HA -0.034 4.308 4.340 0.002 0.000 0.205 208 L C 2.318 179.192 176.870 0.006 0.000 1.073 208 L CA 0.933 55.629 54.840 -0.239 0.000 0.745 208 L CB -0.445 41.518 42.059 -0.160 0.000 0.900 208 L HN 0.095 nan 8.230 nan 0.000 0.435 209 A N -0.121 122.714 122.820 0.025 0.000 1.902 209 A HA -0.233 4.088 4.320 0.002 0.000 0.217 209 A C 2.446 180.060 177.584 0.049 0.000 1.181 209 A CA 2.105 54.159 52.037 0.028 0.000 0.623 209 A CB -0.689 18.276 19.000 -0.058 0.000 0.818 209 A HN 0.554 nan 8.150 nan 0.000 0.443 210 S N -1.993 113.712 115.700 0.008 0.000 2.461 210 S HA 0.311 4.783 4.470 0.002 0.000 0.228 210 S C 1.593 176.225 174.600 0.054 0.000 1.005 210 S CA 1.329 59.540 58.200 0.018 0.000 0.942 210 S CB -0.317 62.878 63.200 -0.007 0.000 0.776 210 S HN 1.998 nan 8.310 nan 0.000 0.514 211 G N 1.576 110.383 108.800 0.011 0.000 2.175 211 G HA2 -0.325 3.637 3.960 0.002 0.000 0.244 211 G HA3 -0.325 3.637 3.960 0.002 0.000 0.244 211 G C 0.758 175.588 174.900 -0.116 0.000 0.982 211 G CA 0.551 45.691 45.100 0.067 0.000 0.641 211 G HN 0.546 nan 8.290 nan 0.000 0.527 212 K N 0.259 120.573 120.400 -0.143 0.000 2.074 212 K HA -0.063 4.258 4.320 0.002 0.000 0.209 212 K C 2.497 178.958 176.600 -0.232 0.000 1.048 212 K CA 2.128 58.344 56.287 -0.118 0.000 0.926 212 K CB -0.317 32.147 32.500 -0.060 0.000 0.713 212 K HN 0.578 nan 8.250 nan 0.000 0.444 213 V N 0.872 120.491 119.914 -0.491 0.000 2.490 213 V HA -0.217 3.905 4.120 0.002 0.000 0.250 213 V C 1.782 177.589 176.094 -0.479 0.000 1.061 213 V CA 1.660 63.498 62.300 -0.769 0.000 1.064 213 V CB -0.470 30.749 31.823 -1.006 0.000 0.670 213 V HN 0.265 nan 8.190 nan 0.000 0.461 214 F N 0.402 120.288 119.950 -0.107 0.000 2.146 214 F HA -0.022 4.506 4.527 0.002 0.000 0.298 214 F C 2.528 178.300 175.800 -0.047 0.000 1.096 214 F CA 1.518 59.489 58.000 -0.047 0.000 1.275 214 F CB -1.064 37.929 39.000 -0.013 0.000 1.008 214 F HN 0.187 nan 8.300 nan 0.000 0.480 215 E N 0.873 121.137 120.200 0.106 0.000 2.047 215 E HA -0.190 4.162 4.350 0.002 0.000 0.191 215 E C 1.643 178.263 176.600 0.034 0.000 0.987 215 E CA 1.548 57.987 56.400 0.064 0.000 0.799 215 E CB -0.223 29.507 29.700 0.052 0.000 0.752 215 E HN 0.301 nan 8.360 nan 0.000 0.449 216 D N 0.699 121.097 120.400 -0.004 0.000 2.084 216 D HA -0.145 4.497 4.640 0.002 0.000 0.194 216 D C 2.154 178.488 176.300 0.056 0.000 0.990 216 D CA 0.837 54.861 54.000 0.041 0.000 0.826 216 D CB -0.358 40.483 40.800 0.068 0.000 0.971 216 D HN 0.249 nan 8.370 nan 0.000 0.453 217 L N -0.208 121.009 121.223 -0.009 0.000 2.376 217 L HA 0.037 4.379 4.340 0.002 0.000 0.219 217 L C 1.302 178.183 176.870 0.019 0.000 1.133 217 L CA 0.639 55.481 54.840 0.003 0.000 0.816 217 L CB -0.496 41.519 42.059 -0.074 0.000 0.933 217 L HN 0.157 nan 8.230 nan 0.000 0.449 218 G N 1.724 110.544 108.800 0.034 0.000 2.225 218 G HA2 -0.278 3.684 3.960 0.002 0.000 0.264 218 G HA3 -0.278 3.684 3.960 0.002 0.000 0.264 218 G C 0.066 174.985 174.900 0.031 0.000 1.060 218 G CA 0.607 45.729 45.100 0.036 0.000 0.833 218 G HN 0.510 nan 8.290 nan 0.000 0.498 219 I N -3.136 117.467 120.570 0.055 0.000 3.023 219 I HA 0.930 5.102 4.170 0.002 0.000 0.312 219 I C 0.605 176.745 176.117 0.038 0.000 1.056 219 I CA -1.249 60.074 61.300 0.038 0.000 1.033 219 I CB 1.844 39.854 38.000 0.017 0.000 1.233 219 I HN 0.450 nan 8.210 nan 0.000 0.462 220 A N 2.853 125.657 122.820 -0.026 0.000 2.425 220 A HA 0.568 4.890 4.320 0.002 0.000 0.242 220 A C -2.376 175.028 177.584 -0.299 0.000 1.077 220 A CA -0.912 51.061 52.037 -0.106 0.000 0.781 220 A CB -0.928 18.022 19.000 -0.084 0.000 1.020 220 A HN 0.647 nan 8.150 nan 0.000 0.494 221 P HA 0.168 nan 4.420 nan 0.000 0.272 221 P C 0.084 176.869 177.300 -0.859 0.000 1.240 221 P CA -0.422 61.995 63.100 -1.138 0.000 0.791 221 P CB 0.330 31.646 31.700 -0.641 0.000 0.978 222 M N 1.964 120.850 119.600 -1.190 0.000 2.251 222 M HA -0.026 4.455 4.480 0.002 0.000 0.343 222 M C 0.240 176.288 176.300 -0.421 0.000 1.245 222 M CA 1.087 55.933 55.300 -0.756 0.000 1.061 222 M CB -0.452 31.422 32.600 -1.210 0.000 1.723 222 M HN 0.341 nan 8.290 nan 0.000 0.449 223 N N 4.848 123.426 118.700 -0.203 0.000 2.410 223 N HA 0.369 5.110 4.740 0.002 0.000 0.287 223 N C -2.390 173.107 175.510 -0.022 0.000 1.044 223 N CA -1.774 51.226 53.050 -0.084 0.000 0.881 223 N CB 1.976 40.428 38.487 -0.058 0.000 1.405 223 N HN 0.250 nan 8.380 nan 0.000 0.490 224 P HA -0.175 nan 4.420 nan 0.000 0.216 224 P C 0.844 178.171 177.300 0.044 0.000 1.150 224 P CA 1.049 64.174 63.100 0.042 0.000 0.837 224 P CB 0.261 31.992 31.700 0.051 0.000 0.786 225 E N -0.316 119.903 120.200 0.031 0.000 2.077 225 E HA -0.158 4.193 4.350 0.002 0.000 0.193 225 E C 1.401 178.029 176.600 0.046 0.000 0.989 225 E CA 2.153 58.571 56.400 0.032 0.000 0.800 225 E CB -0.118 29.593 29.700 0.018 0.000 0.746 225 E HN 0.300 nan 8.360 nan 0.000 0.452 226 T N -2.412 112.173 114.554 0.051 0.000 2.978 226 T HA 0.098 4.450 4.350 0.002 0.000 0.248 226 T C 0.354 175.133 174.700 0.132 0.000 1.018 226 T CA -0.374 61.772 62.100 0.076 0.000 1.026 226 T CB 0.214 69.115 68.868 0.054 0.000 1.032 226 T HN -0.119 nan 8.240 nan 0.000 0.485 227 D N 2.139 122.613 120.400 0.122 0.000 2.255 227 D HA 0.514 5.155 4.640 0.002 0.000 0.249 227 D C -0.026 176.380 176.300 0.177 0.000 1.078 227 D CA -0.240 53.869 54.000 0.183 0.000 0.896 227 D CB 1.065 41.950 40.800 0.142 0.000 1.194 227 D HN 0.124 nan 8.370 nan 0.000 0.429 228 R N 0.529 121.159 120.500 0.217 0.000 2.744 228 R HA 0.869 5.210 4.340 0.002 0.000 0.279 228 R C -0.982 175.421 176.300 0.170 0.000 0.977 228 R CA -1.035 55.172 56.100 0.177 0.000 0.906 228 R CB 1.977 32.384 30.300 0.179 0.000 1.197 228 R HN 0.438 nan 8.270 nan 0.000 0.463 229 A N 2.396 125.329 122.820 0.188 0.000 2.515 229 A HA 0.795 5.117 4.320 0.002 0.000 0.298 229 A C -1.006 176.736 177.584 0.264 0.000 1.059 229 A CA -0.713 51.438 52.037 0.191 0.000 0.698 229 A CB 1.784 20.821 19.000 0.062 0.000 1.289 229 A HN 0.580 nan 8.150 nan 0.000 0.404 230 M N 1.827 121.601 119.600 0.289 0.000 2.393 230 M HA 0.524 5.006 4.480 0.002 0.000 0.316 230 M C -1.264 175.278 176.300 0.403 0.000 1.087 230 M CA -0.784 54.756 55.300 0.399 0.000 0.937 230 M CB 2.185 35.131 32.600 0.576 0.000 1.668 230 M HN 0.382 nan 8.290 nan 0.000 0.438 231 V N 1.721 121.889 119.914 0.423 0.000 2.540 231 V HA 0.524 4.646 4.120 0.002 0.000 0.302 231 V C -1.060 175.301 176.094 0.445 0.000 1.035 231 V CA -0.665 61.879 62.300 0.407 0.000 0.873 231 V CB 1.883 33.836 31.823 0.218 0.000 0.992 231 V HN 1.018 nan 8.190 nan 0.000 0.428 232 C N 4.326 123.936 119.300 0.518 0.000 2.679 232 C HA 0.895 5.357 4.460 0.002 0.000 0.354 232 C C 0.370 175.410 174.990 0.083 0.000 1.067 232 C CA 0.539 59.704 59.018 0.244 0.000 1.317 232 C CB -0.142 27.619 27.740 0.035 0.000 1.843 232 C HN 1.242 nan 8.230 nan 0.000 0.459 233 G N 3.129 111.936 108.800 0.013 0.000 2.578 233 G HA2 0.626 4.587 3.960 0.002 0.000 0.302 233 G HA3 0.626 4.587 3.960 0.002 0.000 0.302 233 G C -0.338 174.395 174.900 -0.277 0.000 1.243 233 G CA 0.292 45.216 45.100 -0.293 0.000 0.843 233 G HN 1.367 nan 8.290 nan 0.000 0.486 234 S N -0.641 114.859 115.700 -0.333 0.000 2.587 234 S HA 0.221 4.692 4.470 0.002 0.000 0.260 234 S C 1.586 176.079 174.600 -0.177 0.000 1.353 234 S CA 0.344 58.225 58.200 -0.531 0.000 0.995 234 S CB 0.922 64.010 63.200 -0.187 0.000 0.912 234 S HN 1.360 nan 8.310 nan 0.000 0.568 235 L N 1.585 122.690 121.223 -0.197 0.000 1.989 235 L HA 0.024 4.366 4.340 0.002 0.000 0.211 235 L C 2.659 179.532 176.870 0.005 0.000 1.071 235 L CA 2.505 57.304 54.840 -0.070 0.000 0.749 235 L CB -1.791 40.230 42.059 -0.063 0.000 0.890 235 L HN 0.931 nan 8.230 nan 0.000 0.431 236 A N -0.711 122.125 122.820 0.027 0.000 1.903 236 A HA -0.330 3.991 4.320 0.002 0.000 0.219 236 A C 2.337 179.964 177.584 0.073 0.000 1.191 236 A CA 2.262 54.329 52.037 0.051 0.000 0.638 236 A CB -1.411 17.633 19.000 0.073 0.000 0.823 236 A HN 0.627 nan 8.150 nan 0.000 0.451 237 F N 1.466 121.396 119.950 -0.032 0.000 2.102 237 F HA -0.227 4.301 4.527 0.003 0.000 0.298 237 F C 2.073 177.859 175.800 -0.023 0.000 1.105 237 F CA 2.197 60.188 58.000 -0.016 0.000 1.239 237 F CB -0.268 38.729 39.000 -0.005 0.000 0.991 237 F HN 0.230 nan 8.300 nan 0.000 0.474 238 N N 0.637 119.376 118.700 0.064 0.000 2.084 238 N HA -0.162 4.579 4.740 0.002 0.000 0.190 238 N C 2.109 177.549 175.510 -0.117 0.000 1.030 238 N CA 1.776 54.802 53.050 -0.038 0.000 0.849 238 N CB -0.976 37.553 38.487 0.069 0.000 1.012 238 N HN 0.265 nan 8.380 nan 0.000 0.423 239 V N 1.960 121.835 119.914 -0.065 0.000 2.282 239 V HA -0.250 3.871 4.120 0.002 0.000 0.249 239 V C 1.730 177.755 176.094 -0.116 0.000 1.057 239 V CA 1.883 64.145 62.300 -0.063 0.000 1.032 239 V CB -0.579 31.226 31.823 -0.030 0.000 0.645 239 V HN 0.181 nan 8.190 nan 0.000 0.447 240 D N -0.242 120.068 120.400 -0.150 0.000 2.097 240 D HA -0.133 4.508 4.640 0.002 0.000 0.195 240 D C 2.095 178.243 176.300 -0.254 0.000 0.989 240 D CA 1.406 55.299 54.000 -0.177 0.000 0.827 240 D CB -0.366 40.332 40.800 -0.170 0.000 0.966 240 D HN 0.309 nan 8.370 nan 0.000 0.456 241 V N 0.574 120.251 119.914 -0.395 0.000 2.358 241 V HA -0.232 3.890 4.120 0.002 0.000 0.246 241 V C 2.464 178.335 176.094 -0.371 0.000 1.047 241 V CA 1.176 63.220 62.300 -0.427 0.000 1.035 241 V CB -0.441 31.010 31.823 -0.621 0.000 0.658 241 V HN 0.225 nan 8.190 nan 0.000 0.452 242 M N -0.237 119.162 119.600 -0.336 0.000 2.113 242 M HA -0.327 4.155 4.480 0.002 0.000 0.255 242 M C 2.368 178.507 176.300 -0.267 0.000 1.073 242 M CA 2.294 57.383 55.300 -0.352 0.000 1.091 242 M CB -0.513 32.023 32.600 -0.107 0.000 1.309 242 M HN 0.165 nan 8.290 nan 0.000 0.407 243 K N -0.024 120.271 120.400 -0.175 0.000 2.063 243 K HA -0.112 4.210 4.320 0.002 0.000 0.208 243 K C 1.570 178.080 176.600 -0.150 0.000 1.048 243 K CA 1.250 57.461 56.287 -0.126 0.000 0.928 243 K CB -0.298 32.138 32.500 -0.107 0.000 0.713 243 K HN 0.169 nan 8.250 nan 0.000 0.442 244 V N 0.848 120.654 119.914 -0.179 0.000 2.358 244 V HA -0.220 3.902 4.120 0.002 0.000 0.246 244 V C 2.145 178.173 176.094 -0.111 0.000 1.047 244 V CA 1.588 63.792 62.300 -0.160 0.000 1.035 244 V CB -0.402 31.342 31.823 -0.131 0.000 0.658 244 V HN 0.273 nan 8.190 nan 0.000 0.452 245 L N -0.278 120.831 121.223 -0.190 0.000 2.046 245 L HA -0.191 4.151 4.340 0.002 0.000 0.208 245 L C 2.558 179.406 176.870 -0.036 0.000 1.077 245 L CA 1.718 56.450 54.840 -0.180 0.000 0.747 245 L CB -0.660 41.036 42.059 -0.606 0.000 0.896 245 L HN 0.377 nan 8.230 nan 0.000 0.432 246 E N -0.108 120.061 120.200 -0.052 0.000 2.150 246 E HA -0.184 4.168 4.350 0.002 0.000 0.193 246 E C 2.255 178.845 176.600 -0.016 0.000 0.985 246 E CA 1.341 57.767 56.400 0.044 0.000 0.814 246 E CB -0.077 29.657 29.700 0.057 0.000 0.752 246 E HN 0.506 nan 8.360 nan 0.000 0.466 247 S N -0.056 115.579 115.700 -0.109 0.000 2.442 247 S HA -0.163 4.308 4.470 0.002 0.000 0.236 247 S C 1.530 175.974 174.600 -0.261 0.000 1.007 247 S CA 0.759 58.830 58.200 -0.215 0.000 0.965 247 S CB -0.327 62.667 63.200 -0.344 0.000 0.773 247 S HN 0.352 nan 8.310 nan 0.000 0.504 248 Y N 1.292 121.556 120.300 -0.060 0.000 2.457 248 Y HA 0.371 4.922 4.550 0.002 0.000 0.263 248 Y C 1.951 177.830 175.900 -0.036 0.000 1.164 248 Y CA 0.005 58.068 58.100 -0.063 0.000 1.274 248 Y CB 0.278 38.676 38.460 -0.103 0.000 1.097 248 Y HN 0.457 nan 8.280 nan 0.000 0.523 249 G N 0.297 109.154 108.800 0.096 0.000 2.176 249 G HA2 -0.279 3.682 3.960 0.002 0.000 0.253 249 G HA3 -0.279 3.682 3.960 0.002 0.000 0.253 249 G C -0.213 174.751 174.900 0.106 0.000 0.979 249 G CA -0.224 44.924 45.100 0.080 0.000 0.641 249 G HN 0.099 nan 8.290 nan 0.000 0.530 250 L N 0.492 121.806 121.223 0.152 0.000 2.395 250 L HA 0.740 5.081 4.340 0.002 0.000 0.269 250 L C 0.987 178.049 176.870 0.320 0.000 1.133 250 L CA 0.037 55.006 54.840 0.216 0.000 0.812 250 L CB 0.928 43.141 42.059 0.257 0.000 1.125 250 L HN 0.328 nan 8.230 nan 0.000 0.452 251 R N 0.689 121.302 120.500 0.188 0.000 2.807 251 R HA 0.482 4.824 4.340 0.002 0.000 0.276 251 R C -0.955 174.956 176.300 -0.648 0.000 0.979 251 R CA -0.938 55.154 56.100 -0.013 0.000 0.928 251 R CB 1.493 31.772 30.300 -0.035 0.000 1.191 251 R HN 0.511 nan 8.270 nan 0.000 0.471 252 E N 0.640 120.245 120.200 -0.993 0.000 2.316 252 E HA 0.285 4.637 4.350 0.002 0.000 0.275 252 E C -0.410 175.889 176.600 -0.501 0.000 1.029 252 E CA -0.185 55.470 56.400 -1.242 0.000 0.871 252 E CB 0.814 30.076 29.700 -0.730 0.000 1.022 252 E HN 0.696 nan 8.360 nan 0.000 0.418 253 G N 2.588 111.164 108.800 -0.373 0.000 3.211 253 G HA2 0.837 4.798 3.960 0.002 0.000 0.167 253 G HA3 0.837 4.798 3.960 0.002 0.000 0.167 253 G C -1.033 173.812 174.900 -0.092 0.000 1.212 253 G CA -0.128 44.872 45.100 -0.167 0.000 0.928 253 G HN 0.809 nan 8.290 nan 0.000 0.607 254 A N -2.176 120.621 122.820 -0.038 0.000 2.489 254 A HA 0.508 4.830 4.320 0.002 0.000 0.293 254 A C 0.631 178.222 177.584 0.012 0.000 1.004 254 A CA -0.071 51.964 52.037 -0.003 0.000 0.626 254 A CB -0.122 18.876 19.000 -0.004 0.000 1.345 254 A HN 0.382 nan 8.150 nan 0.000 0.447 255 N N 0.606 119.320 118.700 0.023 0.000 2.094 255 N HA -0.221 4.521 4.740 0.002 0.000 0.191 255 N C 2.115 177.634 175.510 0.015 0.000 1.023 255 N CA 2.289 55.353 53.050 0.024 0.000 0.857 255 N CB -0.241 38.260 38.487 0.024 0.000 1.013 255 N HN 0.840 nan 8.380 nan 0.000 0.426 256 S N -0.022 115.683 115.700 0.009 0.000 2.354 256 S HA -0.124 4.348 4.470 0.002 0.000 0.219 256 S C 0.965 175.566 174.600 0.001 0.000 1.035 256 S CA 0.852 59.054 58.200 0.005 0.000 1.037 256 S CB -0.187 63.015 63.200 0.003 0.000 0.956 256 S HN 0.308 nan 8.310 nan 0.000 0.428 257 E N 2.594 122.791 120.200 -0.005 0.000 2.255 257 E HA 0.398 4.749 4.350 0.002 0.000 0.245 257 E C -3.026 173.565 176.600 -0.015 0.000 0.909 257 E CA -2.959 53.435 56.400 -0.009 0.000 0.747 257 E CB 1.261 30.952 29.700 -0.014 0.000 1.215 257 E HN 0.241 nan 8.360 nan 0.000 0.424 258 P HA 0.050 nan 4.420 nan 0.000 0.267 258 P C -0.402 176.894 177.300 -0.008 0.000 1.205 258 P CA 0.292 63.395 63.100 0.004 0.000 0.765 258 P CB 0.989 32.704 31.700 0.025 0.000 0.828 259 R N 2.309 122.792 120.500 -0.029 0.000 2.721 259 R HA 0.288 4.630 4.340 0.002 0.000 0.104 259 R C 0.895 177.198 176.300 0.004 0.000 1.052 259 R CA -0.332 55.746 56.100 -0.037 0.000 0.852 259 R CB -0.040 30.196 30.300 -0.107 0.000 0.799 259 R HN 0.218 nan 8.270 nan 0.000 0.373 260 E N -0.154 120.038 120.200 -0.013 0.000 2.389 260 E HA 0.150 4.502 4.350 0.002 0.000 0.199 260 E C -0.684 176.041 176.600 0.209 0.000 0.978 260 E CA 0.329 56.792 56.400 0.104 0.000 0.912 260 E CB 0.459 30.246 29.700 0.144 0.000 0.907 260 E HN 0.250 nan 8.360 nan 0.000 0.494 261 F N -1.198 118.789 119.950 0.061 0.000 2.654 261 F HA 0.635 5.164 4.527 0.002 0.000 0.308 261 F C -1.047 174.802 175.800 0.082 0.000 1.108 261 F CA -1.918 56.124 58.000 0.071 0.000 0.957 261 F CB 0.905 39.932 39.000 0.045 0.000 1.309 261 F HN -0.236 nan 8.300 nan 0.000 0.446 262 V N 0.873 120.994 119.914 0.344 0.000 2.914 262 V HA 0.968 5.090 4.120 0.002 0.000 0.314 262 V C -0.871 175.433 176.094 0.349 0.000 1.084 262 V CA -0.673 61.783 62.300 0.262 0.000 0.963 262 V CB 1.131 33.060 31.823 0.177 0.000 1.025 262 V HN 1.626 nan 8.190 nan 0.000 0.432 263 V N -0.125 119.953 119.914 0.272 0.000 2.876 263 V HA 0.916 5.037 4.120 0.002 0.000 0.312 263 V C -0.824 175.363 176.094 0.156 0.000 1.085 263 V CA -0.342 62.097 62.300 0.232 0.000 0.945 263 V CB 1.687 33.640 31.823 0.216 0.000 1.017 263 V HN 1.335 nan 8.190 nan 0.000 0.428 264 E N 1.938 122.211 120.200 0.122 0.000 2.352 264 E HA 0.427 4.778 4.350 0.002 0.000 0.280 264 E C -1.290 175.297 176.600 -0.022 0.000 0.930 264 E CA -0.903 55.525 56.400 0.047 0.000 0.765 264 E CB 2.357 32.083 29.700 0.044 0.000 1.219 264 E HN 0.835 nan 8.360 nan 0.000 0.434 265 K N 2.110 122.453 120.400 -0.095 0.000 2.383 265 K HA 0.214 4.535 4.320 0.002 0.000 0.286 265 K C 0.619 177.072 176.600 -0.245 0.000 1.051 265 K CA 0.375 56.547 56.287 -0.191 0.000 0.974 265 K CB 1.134 33.507 32.500 -0.212 0.000 0.968 265 K HN 0.551 nan 8.250 nan 0.000 0.475 266 A N 4.573 127.227 122.820 -0.276 0.000 2.067 266 A HA -0.031 4.291 4.320 0.002 0.000 0.219 266 A C 0.366 177.908 177.584 -0.071 0.000 1.158 266 A CA 1.123 53.051 52.037 -0.181 0.000 0.661 266 A CB -0.607 18.335 19.000 -0.098 0.000 0.801 266 A HN 0.759 nan 8.150 nan 0.000 0.452 267 F N -5.870 113.985 119.950 -0.160 0.000 2.900 267 F HA 0.570 5.099 4.527 0.002 0.000 0.321 267 F C -1.393 174.341 175.800 -0.111 0.000 1.160 267 F CA -1.575 56.327 58.000 -0.165 0.000 0.890 267 F CB 0.747 39.656 39.000 -0.153 0.000 1.334 267 F HN -0.228 nan 8.300 nan 0.000 0.459 268 V N 1.858 121.882 119.914 0.182 0.000 2.459 268 V HA 0.876 4.998 4.120 0.002 0.000 0.295 268 V C 0.430 176.675 176.094 0.252 0.000 1.029 268 V CA 0.476 62.832 62.300 0.093 0.000 0.874 268 V CB 0.511 32.348 31.823 0.023 0.000 0.985 268 V HN 1.728 nan 8.190 nan 0.000 0.438 269 G N 4.780 113.692 108.800 0.187 0.000 2.337 269 G HA2 -0.088 3.873 3.960 0.002 0.000 0.197 269 G HA3 -0.088 3.873 3.960 0.002 0.000 0.197 269 G C 0.174 175.245 174.900 0.285 0.000 1.238 269 G CA 0.101 45.316 45.100 0.191 0.000 1.119 269 G HN 0.474 nan 8.290 nan 0.000 0.514 270 E N 0.585 120.916 120.200 0.218 0.000 2.057 270 E HA 0.380 4.732 4.350 0.002 0.000 0.190 270 E C 1.393 178.136 176.600 0.239 0.000 0.969 270 E CA 1.540 58.056 56.400 0.193 0.000 0.812 270 E CB -0.239 29.510 29.700 0.082 0.000 0.777 270 E HN 2.297 nan 8.360 nan 0.000 0.455 271 G N 1.745 110.540 108.800 -0.009 0.000 3.055 271 G HA2 -0.162 3.800 3.960 0.002 0.000 0.686 271 G HA3 -0.162 3.800 3.960 0.002 0.000 0.686 271 G C -0.169 174.576 174.900 -0.258 0.000 1.087 271 G CA -0.342 44.496 45.100 -0.437 0.000 0.779 271 G HN 0.013 nan 8.290 nan 0.000 0.599 272 I N 0.000 120.386 120.570 -0.307 0.000 2.984 272 I HA 0.000 4.171 4.170 0.002 0.000 0.288 272 I CA 0.000 61.191 61.300 -0.182 0.000 1.566 272 I CB 0.000 37.893 38.000 -0.178 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494