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 2zkr_1_d DATA FIRST_RESID 10 DATA SEQUENCE NPMRELRIRK LCLNICVGES GDRLTRAAKV LEQLTGQTPV FSKARYTVRS DATA SEQUENCE FGIRRNEKIA VHCTVRGAKA EEILEKGLKV REYELRKNNF SDTGNFGFGI DATA SEQUENCE QEHIDLGIKY DPSIGIYGLD FYVVLGRPGF SIADKKRRTG CIGAKHRISK DATA SEQUENCE EEAMRWFQQK YDGII 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.543 175.510 0.055 0.000 1.280 10 N CA 0.000 53.081 53.050 0.052 0.000 0.885 10 N CB 0.000 38.511 38.487 0.039 0.000 1.341 11 P HA -0.017 nan 4.420 nan 0.000 0.218 11 P C 1.707 179.044 177.300 0.061 0.000 1.149 11 P CA 1.161 64.293 63.100 0.054 0.000 0.817 11 P CB 0.209 31.937 31.700 0.046 0.000 0.785 12 M N -1.210 118.435 119.600 0.075 0.000 2.229 12 M HA -0.134 4.346 4.480 0.000 0.000 0.264 12 M C 2.246 178.635 176.300 0.149 0.000 1.063 12 M CA 1.523 56.890 55.300 0.112 0.000 1.114 12 M CB -0.061 32.609 32.600 0.116 0.000 1.387 12 M HN -0.302 nan 8.290 nan 0.000 0.420 13 R N 1.626 122.204 120.500 0.131 0.000 2.096 13 R HA -0.092 4.248 4.340 0.000 0.000 0.235 13 R C 0.363 176.626 176.300 -0.061 0.000 1.127 13 R CA 1.141 57.274 56.100 0.055 0.000 0.968 13 R CB -0.490 29.858 30.300 0.080 0.000 0.861 13 R HN 0.607 nan 8.270 nan 0.000 0.440 14 E N 1.510 121.698 120.200 -0.019 0.000 2.437 14 E HA -0.067 4.283 4.350 0.000 0.000 0.263 14 E C -0.373 176.099 176.600 -0.214 0.000 1.030 14 E CA -0.374 55.998 56.400 -0.048 0.000 0.934 14 E CB 0.453 30.195 29.700 0.071 0.000 0.943 14 E HN -0.021 nan 8.360 nan 0.000 0.444 15 L N 1.778 122.701 121.223 -0.501 0.000 2.474 15 L HA 0.287 4.627 4.340 0.000 0.000 0.259 15 L C 0.800 177.080 176.870 -0.984 0.000 1.232 15 L CA 0.439 54.724 54.840 -0.925 0.000 0.821 15 L CB -0.268 40.878 42.059 -1.521 0.000 1.108 15 L HN 0.850 nan 8.230 nan 0.000 0.495 16 R N 0.156 120.107 120.500 -0.915 0.000 2.692 16 R HA 0.494 4.834 4.340 0.000 0.000 0.269 16 R C -1.534 174.528 176.300 -0.398 0.000 1.030 16 R CA -0.752 55.048 56.100 -0.500 0.000 0.882 16 R CB 1.455 31.651 30.300 -0.173 0.000 1.250 16 R HN 0.512 nan 8.270 nan 0.000 0.465 17 I N 3.825 124.354 120.570 -0.069 0.000 2.301 17 I HA 0.201 4.371 4.170 0.000 0.000 0.292 17 I C 1.555 177.694 176.117 0.036 0.000 1.046 17 I CA -0.170 61.174 61.300 0.072 0.000 1.282 17 I CB 1.340 39.489 38.000 0.249 0.000 1.409 17 I HN 0.673 nan 8.210 nan 0.000 0.484 18 R N 6.291 126.792 120.500 0.002 0.000 2.075 18 R HA -0.034 4.306 4.340 0.000 0.000 0.232 18 R C 0.130 176.438 176.300 0.014 0.000 1.126 18 R CA 1.264 57.358 56.100 -0.010 0.000 0.963 18 R CB 0.325 30.591 30.300 -0.056 0.000 0.858 18 R HN 0.723 nan 8.270 nan 0.000 0.435 19 K N -0.859 119.559 120.400 0.029 0.000 2.597 19 K HA 0.191 4.511 4.320 0.000 0.000 0.282 19 K C -1.802 174.822 176.600 0.041 0.000 0.975 19 K CA -0.948 55.360 56.287 0.035 0.000 0.867 19 K CB 0.933 33.443 32.500 0.017 0.000 1.465 19 K HN -0.075 nan 8.250 nan 0.000 0.417 20 L N 3.041 124.286 121.223 0.037 0.000 2.305 20 L HA 0.497 4.837 4.340 0.000 0.000 0.284 20 L C -0.830 176.023 176.870 -0.029 0.000 1.013 20 L CA -0.421 54.424 54.840 0.008 0.000 0.819 20 L CB 0.688 42.783 42.059 0.061 0.000 1.227 20 L HN 0.956 nan 8.230 nan 0.000 0.417 21 C N 5.582 124.843 119.300 -0.066 0.000 2.223 21 C HA 0.552 5.012 4.460 0.000 0.000 0.324 21 C C 0.203 175.042 174.990 -0.251 0.000 1.196 21 C CA -1.201 57.738 59.018 -0.132 0.000 1.628 21 C CB -0.725 26.904 27.740 -0.184 0.000 2.229 21 C HN 0.716 nan 8.230 nan 0.000 0.486 22 L N 5.081 126.137 121.223 -0.279 0.000 2.319 22 L HA 0.445 4.785 4.340 0.000 0.000 0.280 22 L C 0.353 176.996 176.870 -0.378 0.000 1.099 22 L CA 0.352 54.922 54.840 -0.451 0.000 0.828 22 L CB 0.220 41.984 42.059 -0.492 0.000 1.150 22 L HN 0.837 nan 8.230 nan 0.000 0.442 23 N N 4.182 122.626 118.700 -0.426 0.000 2.229 23 N HA 0.494 5.234 4.740 0.000 0.000 0.298 23 N C -1.670 173.705 175.510 -0.225 0.000 1.114 23 N CA -0.535 52.318 53.050 -0.328 0.000 0.776 23 N CB 2.920 41.077 38.487 -0.551 0.000 1.501 23 N HN 0.587 nan 8.380 nan 0.000 0.474 24 I N 2.164 122.658 120.570 -0.126 0.000 2.418 24 I HA 0.311 4.481 4.170 0.000 0.000 0.287 24 I C -0.289 175.833 176.117 0.009 0.000 1.008 24 I CA -0.702 60.564 61.300 -0.057 0.000 1.104 24 I CB 0.872 38.837 38.000 -0.059 0.000 1.264 24 I HN 0.582 nan 8.210 nan 0.000 0.438 25 C N 8.055 127.379 119.300 0.041 0.000 2.305 25 C HA 0.225 4.685 4.460 0.000 0.000 0.378 25 C C 1.596 176.616 174.990 0.049 0.000 1.047 25 C CA -0.349 58.708 59.018 0.065 0.000 1.385 25 C CB -1.147 26.640 27.740 0.078 0.000 1.825 25 C HN 0.781 nan 8.230 nan 0.000 0.508 26 V N 4.937 124.880 119.914 0.047 0.000 2.358 26 V HA 0.092 4.212 4.120 0.000 0.000 0.246 26 V C 2.321 178.443 176.094 0.047 0.000 1.047 26 V CA 2.433 64.759 62.300 0.043 0.000 1.035 26 V CB -1.020 30.830 31.823 0.044 0.000 0.658 26 V HN 1.164 nan 8.190 nan 0.000 0.452 27 G N 0.577 109.410 108.800 0.054 0.000 2.176 27 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 27 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 27 G C 0.173 175.106 174.900 0.056 0.000 0.986 27 G CA 0.358 45.490 45.100 0.054 0.000 0.643 27 G HN 0.988 nan 8.290 nan 0.000 0.522 28 E N -1.619 118.617 120.200 0.061 0.000 2.482 28 E HA 0.122 4.472 4.350 0.000 0.000 0.231 28 E C 0.125 176.769 176.600 0.073 0.000 1.175 28 E CA 0.534 56.972 56.400 0.064 0.000 0.512 28 E CB -0.703 29.026 29.700 0.048 0.000 1.001 28 E HN 0.570 nan 8.360 nan 0.000 0.424 29 S N 1.373 117.133 115.700 0.101 0.000 2.537 29 S HA 0.088 4.558 4.470 0.000 0.000 0.240 29 S C 0.729 175.396 174.600 0.112 0.000 0.981 29 S CA 1.169 59.426 58.200 0.096 0.000 0.948 29 S CB 0.028 63.285 63.200 0.097 0.000 0.759 29 S HN 0.664 nan 8.310 nan 0.000 0.531 30 G N 0.050 108.925 108.800 0.125 0.000 2.740 30 G HA2 0.434 4.394 3.960 0.000 0.000 0.296 30 G HA3 0.434 4.394 3.960 0.000 0.000 0.296 30 G C -1.924 173.010 174.900 0.056 0.000 1.439 30 G CA -0.608 44.555 45.100 0.104 0.000 1.066 30 G HN 0.110 nan 8.290 nan 0.000 0.527 31 D N 1.348 121.771 120.400 0.038 0.000 2.557 31 D HA 0.375 5.015 4.640 0.000 0.000 0.236 31 D C 1.146 177.453 176.300 0.012 0.000 1.154 31 D CA -0.561 53.450 54.000 0.018 0.000 0.985 31 D CB 0.111 40.919 40.800 0.013 0.000 1.010 31 D HN 0.371 nan 8.370 nan 0.000 0.516 32 R N -0.021 120.481 120.500 0.004 0.000 3.977 32 R HA -0.153 4.187 4.340 0.000 0.000 0.428 32 R C -0.518 175.793 176.300 0.017 0.000 1.079 32 R CA 0.682 56.782 56.100 -0.001 0.000 1.269 32 R CB -1.657 28.640 30.300 -0.005 0.000 1.856 32 R HN 0.448 nan 8.270 nan 0.000 0.551 33 L N 0.057 121.302 121.223 0.037 0.000 2.580 33 L HA 0.349 4.689 4.340 0.000 0.000 0.266 33 L C -0.621 176.294 176.870 0.076 0.000 0.955 33 L CA -0.186 54.685 54.840 0.052 0.000 0.886 33 L CB 2.261 44.340 42.059 0.032 0.000 1.263 33 L HN 0.111 nan 8.230 nan 0.000 0.406 34 T N 5.226 119.851 114.554 0.118 0.000 2.833 34 T HA 0.060 4.410 4.350 0.000 0.000 0.254 34 T C 1.593 176.324 174.700 0.052 0.000 0.972 34 T CA 0.079 62.251 62.100 0.120 0.000 1.246 34 T CB -0.139 68.818 68.868 0.148 0.000 0.949 34 T HN 0.618 nan 8.240 nan 0.000 0.567 35 R N 3.418 123.945 120.500 0.046 0.000 2.082 35 R HA -0.105 4.235 4.340 0.000 0.000 0.234 35 R C 2.553 178.860 176.300 0.011 0.000 1.136 35 R CA 1.661 57.776 56.100 0.025 0.000 0.935 35 R CB -1.040 29.276 30.300 0.026 0.000 0.842 35 R HN 0.702 nan 8.270 nan 0.000 0.430 36 A N 1.081 123.907 122.820 0.009 0.000 1.968 36 A HA 0.076 4.396 4.320 0.000 0.000 0.217 36 A C 2.396 179.956 177.584 -0.040 0.000 1.169 36 A CA 1.310 53.341 52.037 -0.011 0.000 0.638 36 A CB -0.418 18.577 19.000 -0.007 0.000 0.812 36 A HN 0.362 nan 8.150 nan 0.000 0.446 37 A N 1.498 124.286 122.820 -0.054 0.000 1.917 37 A HA -0.252 4.068 4.320 0.000 0.000 0.219 37 A C 2.090 179.627 177.584 -0.078 0.000 1.182 37 A CA 2.239 54.215 52.037 -0.103 0.000 0.633 37 A CB -0.623 18.291 19.000 -0.143 0.000 0.819 37 A HN 0.743 nan 8.150 nan 0.000 0.448 38 K N -0.469 119.905 120.400 -0.045 0.000 2.074 38 K HA -0.128 4.192 4.320 0.000 0.000 0.209 38 K C 1.588 178.169 176.600 -0.031 0.000 1.048 38 K CA 1.879 58.147 56.287 -0.033 0.000 0.926 38 K CB -0.817 31.674 32.500 -0.015 0.000 0.713 38 K HN 0.193 nan 8.250 nan 0.000 0.444 39 V N 2.232 122.130 119.914 -0.027 0.000 2.261 39 V HA -0.225 3.895 4.120 0.000 0.000 0.246 39 V C 2.524 178.598 176.094 -0.034 0.000 1.047 39 V CA 1.679 63.967 62.300 -0.019 0.000 1.015 39 V CB -0.582 31.235 31.823 -0.009 0.000 0.642 39 V HN 0.300 nan 8.190 nan 0.000 0.446 40 L N -0.028 121.156 121.223 -0.065 0.000 1.971 40 L HA -0.281 4.059 4.340 0.000 0.000 0.215 40 L C 2.642 179.464 176.870 -0.079 0.000 1.072 40 L CA 2.372 57.155 54.840 -0.095 0.000 0.758 40 L CB -0.925 41.050 42.059 -0.140 0.000 0.889 40 L HN 0.462 nan 8.230 nan 0.000 0.433 41 E N 0.255 120.407 120.200 -0.080 0.000 2.113 41 E HA -0.352 3.998 4.350 0.000 0.000 0.210 41 E C 2.141 178.718 176.600 -0.039 0.000 1.040 41 E CA 2.316 58.677 56.400 -0.065 0.000 0.847 41 E CB -0.101 29.563 29.700 -0.060 0.000 0.755 41 E HN 0.575 nan 8.360 nan 0.000 0.459 42 Q N 0.406 120.191 119.800 -0.025 0.000 2.020 42 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 42 Q C 2.562 178.565 176.000 0.005 0.000 0.982 42 Q CA 1.480 57.278 55.803 -0.007 0.000 0.838 42 Q CB -0.257 28.481 28.738 0.001 0.000 0.899 42 Q HN 0.418 nan 8.270 nan 0.000 0.423 43 L N 0.161 121.390 121.223 0.010 0.000 1.971 43 L HA -0.242 4.098 4.340 0.000 0.000 0.215 43 L C 2.561 179.452 176.870 0.035 0.000 1.072 43 L CA 1.948 56.812 54.840 0.040 0.000 0.758 43 L CB -0.433 41.657 42.059 0.053 0.000 0.889 43 L HN 0.285 nan 8.230 nan 0.000 0.433 44 T N -1.543 113.011 114.554 -0.001 0.000 2.942 44 T HA 0.032 4.382 4.350 0.000 0.000 0.265 44 T C 1.302 175.999 174.700 -0.006 0.000 1.062 44 T CA 1.250 63.346 62.100 -0.007 0.000 1.139 44 T CB -0.200 68.639 68.868 -0.048 0.000 0.883 44 T HN 0.791 nan 8.240 nan 0.000 0.468 45 G N 0.840 109.630 108.800 -0.016 0.000 2.179 45 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 45 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 45 G C -0.045 174.839 174.900 -0.026 0.000 0.977 45 G CA 0.600 45.691 45.100 -0.015 0.000 0.641 45 G HN 0.773 nan 8.290 nan 0.000 0.533 46 Q N 0.040 119.815 119.800 -0.042 0.000 2.348 46 Q HA 0.614 4.954 4.340 0.000 0.000 0.271 46 Q C 0.140 176.089 176.000 -0.085 0.000 1.067 46 Q CA -0.178 55.592 55.803 -0.056 0.000 0.839 46 Q CB 1.443 30.148 28.738 -0.055 0.000 1.354 46 Q HN 0.189 nan 8.270 nan 0.000 0.447 47 T N 3.898 118.397 114.554 -0.091 0.000 2.867 47 T HA 0.204 4.554 4.350 0.000 0.000 0.297 47 T C -2.178 172.409 174.700 -0.189 0.000 0.989 47 T CA -0.986 61.039 62.100 -0.125 0.000 1.159 47 T CB 0.383 69.187 68.868 -0.107 0.000 0.928 47 T HN 0.409 nan 8.240 nan 0.000 0.538 48 P HA 0.466 nan 4.420 nan 0.000 0.278 48 P C -0.931 176.102 177.300 -0.445 0.000 1.258 48 P CA -0.564 62.329 63.100 -0.346 0.000 0.811 48 P CB 0.910 32.425 31.700 -0.309 0.000 1.063 49 V N -2.650 116.934 119.914 -0.551 0.000 2.914 49 V HA 0.555 4.675 4.120 0.000 0.000 0.314 49 V C -0.190 175.617 176.094 -0.479 0.000 1.084 49 V CA -1.151 60.831 62.300 -0.531 0.000 0.963 49 V CB 0.934 32.566 31.823 -0.318 0.000 1.025 49 V HN 0.219 nan 8.190 nan 0.000 0.432 50 F N 1.593 121.523 119.950 -0.033 0.000 2.545 50 F HA 0.512 5.039 4.527 0.000 0.000 0.348 50 F C 1.129 176.972 175.800 0.072 0.000 1.163 50 F CA 0.663 58.672 58.000 0.014 0.000 1.331 50 F CB 0.594 39.600 39.000 0.011 0.000 1.138 50 F HN 0.705 nan 8.300 nan 0.000 0.602 51 S N 1.503 117.356 115.700 0.254 0.000 2.500 51 S HA 0.526 4.996 4.470 0.000 0.000 0.301 51 S C -0.614 174.081 174.600 0.158 0.000 1.092 51 S CA -0.945 57.378 58.200 0.206 0.000 1.030 51 S CB 0.684 64.008 63.200 0.207 0.000 1.031 51 S HN 0.538 nan 8.310 nan 0.000 0.483 52 K N 1.978 122.447 120.400 0.114 0.000 2.087 52 K HA 0.750 5.070 4.320 0.000 0.000 0.255 52 K C -0.075 176.553 176.600 0.046 0.000 0.988 52 K CA -0.647 55.683 56.287 0.071 0.000 0.915 52 K CB 1.328 33.859 32.500 0.052 0.000 1.043 52 K HN 0.627 nan 8.250 nan 0.000 0.457 53 A N 1.401 124.241 122.820 0.033 0.000 2.261 53 A HA 0.599 4.919 4.320 0.000 0.000 0.323 53 A C -0.629 176.966 177.584 0.018 0.000 1.107 53 A CA -0.538 51.512 52.037 0.021 0.000 0.883 53 A CB 0.995 20.012 19.000 0.028 0.000 1.251 53 A HN 0.786 nan 8.150 nan 0.000 0.502 54 R N -0.972 119.545 120.500 0.029 0.000 2.888 54 R HA 0.532 4.872 4.340 0.000 0.000 0.266 54 R C -1.719 174.659 176.300 0.130 0.000 1.020 54 R CA -0.395 55.736 56.100 0.051 0.000 0.963 54 R CB 1.144 31.465 30.300 0.035 0.000 1.197 54 R HN 1.337 nan 8.270 nan 0.000 0.481 55 Y N 0.044 120.318 120.300 -0.043 0.000 2.554 55 Y HA -0.232 4.318 4.550 0.000 0.000 0.023 55 Y C -1.222 174.650 175.900 -0.046 0.000 1.752 55 Y CA 0.936 59.009 58.100 -0.046 0.000 1.386 55 Y CB -0.580 37.849 38.460 -0.052 0.000 2.034 55 Y HN 0.790 nan 8.280 nan 0.000 0.261 56 T N 6.237 120.384 114.554 -0.680 0.000 2.930 56 T HA 0.506 4.856 4.350 0.000 0.000 0.306 56 T C -0.149 174.230 174.700 -0.534 0.000 1.045 56 T CA 0.141 61.934 62.100 -0.513 0.000 1.134 56 T CB 0.725 69.320 68.868 -0.455 0.000 0.961 56 T HN 0.580 nan 8.240 nan 0.000 0.545 57 V N 4.641 124.413 119.914 -0.236 0.000 2.513 57 V HA 0.315 4.435 4.120 0.000 0.000 0.299 57 V C 1.422 177.436 176.094 -0.132 0.000 1.035 57 V CA -0.883 61.352 62.300 -0.108 0.000 0.889 57 V CB 1.723 33.543 31.823 -0.006 0.000 0.988 57 V HN 0.805 nan 8.190 nan 0.000 0.440 58 R N 1.295 121.744 120.500 -0.086 0.000 2.080 58 R HA -0.071 4.269 4.340 0.000 0.000 0.236 58 R C 1.321 177.569 176.300 -0.085 0.000 1.137 58 R CA 1.259 57.301 56.100 -0.097 0.000 0.943 58 R CB -0.204 30.073 30.300 -0.039 0.000 0.846 58 R HN 0.624 nan 8.270 nan 0.000 0.431 59 S N 0.788 116.490 115.700 0.003 0.000 2.546 59 S HA -0.036 4.434 4.470 0.000 0.000 0.290 59 S C -0.156 174.490 174.600 0.076 0.000 1.290 59 S CA -0.552 57.701 58.200 0.088 0.000 1.069 59 S CB 0.021 63.278 63.200 0.096 0.000 0.846 59 S HN 0.058 nan 8.310 nan 0.000 0.495 60 F N 3.184 123.127 119.950 -0.012 0.000 2.604 60 F HA 0.266 4.793 4.527 0.000 0.000 0.390 60 F C 1.759 177.551 175.800 -0.014 0.000 1.053 60 F CA 1.527 59.517 58.000 -0.016 0.000 1.256 60 F CB 0.066 39.059 39.000 -0.012 0.000 0.996 60 F HN 0.801 nan 8.300 nan 0.000 0.564 61 G N 3.299 112.136 108.800 0.061 0.000 2.223 61 G HA2 -0.133 3.827 3.960 0.000 0.000 0.200 61 G HA3 -0.133 3.827 3.960 0.000 0.000 0.200 61 G C 0.644 175.499 174.900 -0.075 0.000 1.061 61 G CA -0.110 44.994 45.100 0.006 0.000 0.790 61 G HN 0.615 nan 8.290 nan 0.000 0.498 62 I N 0.670 121.171 120.570 -0.115 0.000 2.252 62 I HA -0.020 4.150 4.170 0.000 0.000 0.245 62 I C 2.034 178.089 176.117 -0.104 0.000 1.102 62 I CA 0.813 62.023 61.300 -0.151 0.000 1.385 62 I CB -0.127 37.770 38.000 -0.172 0.000 1.064 62 I HN 0.368 nan 8.210 nan 0.000 0.414 63 R N 3.154 123.619 120.500 -0.059 0.000 2.446 63 R HA 0.037 4.377 4.340 0.000 0.000 0.314 63 R C 0.459 176.738 176.300 -0.035 0.000 1.003 63 R CA 0.093 56.169 56.100 -0.040 0.000 1.018 63 R CB 0.356 30.646 30.300 -0.017 0.000 0.945 63 R HN 0.349 nan 8.270 nan 0.000 0.419 64 R N 1.974 122.451 120.500 -0.038 0.000 2.075 64 R HA -0.136 4.204 4.340 0.000 0.000 0.230 64 R C 0.486 176.782 176.300 -0.007 0.000 1.140 64 R CA 1.941 58.028 56.100 -0.022 0.000 0.928 64 R CB -0.301 29.986 30.300 -0.023 0.000 0.834 64 R HN 0.754 nan 8.270 nan 0.000 0.429 65 N N 1.821 120.516 118.700 -0.009 0.000 2.602 65 N HA 0.074 4.814 4.740 0.000 0.000 0.238 65 N C -0.902 174.602 175.510 -0.009 0.000 1.084 65 N CA 0.258 53.306 53.050 -0.004 0.000 0.952 65 N CB 1.030 39.514 38.487 -0.005 0.000 1.244 65 N HN 0.066 nan 8.380 nan 0.000 0.512 66 E N 0.592 120.792 120.200 -0.000 0.000 2.449 66 E HA 0.203 4.553 4.350 0.000 0.000 0.278 66 E C -0.700 175.909 176.600 0.015 0.000 0.992 66 E CA -0.751 55.643 56.400 -0.010 0.000 0.807 66 E CB 1.938 31.635 29.700 -0.006 0.000 1.350 66 E HN 0.655 nan 8.360 nan 0.000 0.462 67 K N 0.973 121.371 120.400 -0.002 0.000 2.451 67 K HA 0.241 4.561 4.320 0.000 0.000 0.280 67 K C 0.311 176.965 176.600 0.090 0.000 1.020 67 K CA 0.464 56.800 56.287 0.082 0.000 1.008 67 K CB 0.401 32.956 32.500 0.091 0.000 0.917 67 K HN 0.469 nan 8.250 nan 0.000 0.478 68 I N 0.793 121.431 120.570 0.113 0.000 4.916 68 I HA 0.192 4.362 4.170 0.000 0.000 0.335 68 I C 0.188 176.364 176.117 0.098 0.000 1.274 68 I CA -0.249 61.105 61.300 0.090 0.000 1.365 68 I CB 1.119 39.160 38.000 0.069 0.000 1.395 68 I HN 0.823 nan 8.210 nan 0.000 0.485 69 A N 0.502 123.395 122.820 0.123 0.000 2.567 69 A HA 0.890 5.210 4.320 0.000 0.000 0.289 69 A C -1.432 176.212 177.584 0.100 0.000 1.177 69 A CA -0.471 51.631 52.037 0.108 0.000 0.694 69 A CB 1.960 21.040 19.000 0.133 0.000 1.292 69 A HN -0.176 nan 8.150 nan 0.000 0.425 70 V N 0.565 120.501 119.914 0.037 0.000 2.971 70 V HA 0.614 4.734 4.120 0.000 0.000 0.309 70 V C -0.873 175.197 176.094 -0.039 0.000 1.130 70 V CA -0.402 61.868 62.300 -0.051 0.000 0.964 70 V CB 2.103 33.833 31.823 -0.155 0.000 1.029 70 V HN 1.354 nan 8.190 nan 0.000 0.427 71 H N 0.711 119.672 119.070 -0.182 0.000 2.894 71 H HA 0.866 5.422 4.556 0.000 0.000 0.368 71 H C -0.611 174.593 175.328 -0.207 0.000 1.181 71 H CA -0.845 55.063 56.048 -0.234 0.000 1.146 71 H CB 1.819 31.413 29.762 -0.281 0.000 1.839 71 H HN 0.904 nan 8.280 nan 0.000 0.557 72 C N 1.176 120.332 119.300 -0.240 0.000 2.441 72 C HA 0.740 5.200 4.460 0.000 0.000 0.318 72 C C -0.427 174.539 174.990 -0.039 0.000 1.222 72 C CA -0.606 58.279 59.018 -0.222 0.000 1.474 72 C CB 0.575 28.204 27.740 -0.185 0.000 2.125 72 C HN 0.890 nan 8.230 nan 0.000 0.479 73 T N 4.100 118.664 114.554 0.016 0.000 2.770 73 T HA 0.533 4.883 4.350 0.000 0.000 0.297 73 T C 0.354 175.057 174.700 0.004 0.000 0.997 73 T CA -0.259 61.867 62.100 0.044 0.000 0.949 73 T CB 0.723 69.645 68.868 0.091 0.000 0.941 73 T HN 1.201 nan 8.240 nan 0.000 0.457 74 V N 2.537 122.453 119.914 0.003 0.000 2.612 74 V HA 0.777 4.897 4.120 0.000 0.000 0.301 74 V C -0.229 175.884 176.094 0.031 0.000 1.046 74 V CA -1.044 61.264 62.300 0.014 0.000 0.946 74 V CB 1.444 33.279 31.823 0.019 0.000 1.003 74 V HN 0.766 nan 8.190 nan 0.000 0.459 75 R N 1.838 122.359 120.500 0.035 0.000 2.836 75 R HA 0.756 5.096 4.340 0.000 0.000 0.269 75 R C 0.596 176.927 176.300 0.051 0.000 1.010 75 R CA -0.200 55.927 56.100 0.044 0.000 0.930 75 R CB 1.886 32.206 30.300 0.033 0.000 1.218 75 R HN 1.487 nan 8.270 nan 0.000 0.473 76 G N 0.781 109.618 108.800 0.062 0.000 2.583 76 G HA2 -0.420 3.540 3.960 0.000 0.000 0.292 76 G HA3 -0.420 3.540 3.960 0.000 0.000 0.292 76 G C 0.849 175.791 174.900 0.070 0.000 1.203 76 G CA 0.646 45.784 45.100 0.064 0.000 0.987 76 G HN 0.738 nan 8.290 nan 0.000 0.554 77 A N -0.617 122.236 122.820 0.056 0.000 1.883 77 A HA -0.063 4.257 4.320 0.000 0.000 0.217 77 A C 2.402 180.018 177.584 0.053 0.000 1.186 77 A CA 2.919 54.987 52.037 0.052 0.000 0.624 77 A CB -0.562 18.460 19.000 0.038 0.000 0.822 77 A HN 0.685 nan 8.150 nan 0.000 0.444 78 K N -0.010 120.417 120.400 0.045 0.000 2.059 78 K HA -0.219 4.101 4.320 0.000 0.000 0.212 78 K C 2.281 178.918 176.600 0.063 0.000 1.050 78 K CA 1.595 57.907 56.287 0.042 0.000 0.927 78 K CB -1.108 31.408 32.500 0.027 0.000 0.714 78 K HN 0.498 nan 8.250 nan 0.000 0.447 79 A N 1.379 124.244 122.820 0.076 0.000 1.851 79 A HA -0.254 4.066 4.320 0.000 0.000 0.216 79 A C 2.282 179.950 177.584 0.141 0.000 1.195 79 A CA 2.096 54.199 52.037 0.109 0.000 0.622 79 A CB -0.642 18.430 19.000 0.119 0.000 0.831 79 A HN 0.499 nan 8.150 nan 0.000 0.444 80 E N -0.115 120.164 120.200 0.131 0.000 2.051 80 E HA -0.263 4.087 4.350 0.000 0.000 0.192 80 E C 2.096 178.752 176.600 0.093 0.000 0.991 80 E CA 1.458 57.935 56.400 0.129 0.000 0.799 80 E CB -0.230 29.534 29.700 0.107 0.000 0.748 80 E HN 0.841 nan 8.360 nan 0.000 0.449 81 E N 0.204 120.445 120.200 0.067 0.000 2.097 81 E HA -0.252 4.098 4.350 0.000 0.000 0.196 81 E C 2.022 178.660 176.600 0.064 0.000 1.000 81 E CA 1.488 57.915 56.400 0.045 0.000 0.804 81 E CB -0.379 29.341 29.700 0.034 0.000 0.740 81 E HN 0.225 nan 8.360 nan 0.000 0.454 82 I N 1.571 122.199 120.570 0.096 0.000 2.113 82 I HA -0.252 3.918 4.170 0.000 0.000 0.238 82 I C 2.594 178.816 176.117 0.175 0.000 1.070 82 I CA 1.258 62.642 61.300 0.141 0.000 1.332 82 I CB -0.522 37.576 38.000 0.164 0.000 1.044 82 I HN 0.176 nan 8.210 nan 0.000 0.402 83 L N -0.167 121.179 121.223 0.204 0.000 2.042 83 L HA -0.267 4.073 4.340 0.000 0.000 0.210 83 L C 2.467 179.424 176.870 0.146 0.000 1.076 83 L CA 1.517 56.507 54.840 0.249 0.000 0.749 83 L CB -0.868 41.389 42.059 0.331 0.000 0.893 83 L HN 0.355 nan 8.230 nan 0.000 0.432 84 E N 0.222 120.458 120.200 0.061 0.000 2.065 84 E HA -0.316 4.034 4.350 0.000 0.000 0.201 84 E C 2.204 178.768 176.600 -0.059 0.000 1.016 84 E CA 1.779 58.141 56.400 -0.063 0.000 0.818 84 E CB -0.121 29.506 29.700 -0.121 0.000 0.749 84 E HN 0.367 nan 8.360 nan 0.000 0.453 85 K N 0.055 120.450 120.400 -0.009 0.000 2.025 85 K HA -0.102 4.218 4.320 0.000 0.000 0.207 85 K C 2.254 178.857 176.600 0.006 0.000 1.049 85 K CA 1.330 57.617 56.287 -0.001 0.000 0.933 85 K CB -0.223 32.293 32.500 0.026 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.438 86 G N 1.365 110.196 108.800 0.051 0.000 2.404 86 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 86 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 86 G C 1.524 176.315 174.900 -0.182 0.000 1.174 86 G CA 0.545 45.644 45.100 -0.002 0.000 0.780 86 G HN 0.168 nan 8.290 nan 0.000 0.537 87 L N 0.144 121.328 121.223 -0.066 0.000 1.971 87 L HA -0.166 4.174 4.340 0.000 0.000 0.215 87 L C 2.988 179.787 176.870 -0.119 0.000 1.072 87 L CA 1.832 56.595 54.840 -0.127 0.000 0.758 87 L CB -0.453 41.788 42.059 0.303 0.000 0.889 87 L HN 0.206 nan 8.230 nan 0.000 0.433 88 K N -0.439 119.998 120.400 0.060 0.000 2.152 88 K HA -0.153 4.167 4.320 0.000 0.000 0.206 88 K C 1.952 178.499 176.600 -0.088 0.000 1.048 88 K CA 1.207 57.535 56.287 0.067 0.000 0.933 88 K CB -0.280 32.245 32.500 0.041 0.000 0.721 88 K HN 0.145 nan 8.250 nan 0.000 0.447 89 V N 1.193 121.005 119.914 -0.170 0.000 2.255 89 V HA -0.205 3.915 4.120 0.000 0.000 0.247 89 V C 1.226 177.159 176.094 -0.269 0.000 1.051 89 V CA 1.159 63.350 62.300 -0.182 0.000 1.018 89 V CB -0.490 31.228 31.823 -0.175 0.000 0.641 89 V HN 0.299 nan 8.190 nan 0.000 0.445 90 R N 1.666 121.847 120.500 -0.532 0.000 2.537 90 R HA -0.057 4.283 4.340 0.000 0.000 0.281 90 R C 0.177 176.182 176.300 -0.491 0.000 0.988 90 R CA 0.132 55.861 56.100 -0.619 0.000 1.077 90 R CB -0.168 29.376 30.300 -1.259 0.000 0.932 90 R HN 0.442 nan 8.270 nan 0.000 0.409 91 E N 3.537 123.564 120.200 -0.287 0.000 2.493 91 E HA -0.151 4.199 4.350 0.000 0.000 0.255 91 E C -0.745 175.668 176.600 -0.312 0.000 0.999 91 E CA 0.530 56.812 56.400 -0.196 0.000 0.934 91 E CB 0.190 29.837 29.700 -0.088 0.000 0.940 91 E HN 0.522 nan 8.360 nan 0.000 0.473 92 Y N 3.563 123.805 120.300 -0.096 0.000 2.922 92 Y HA 0.036 4.586 4.550 0.000 0.000 0.379 92 Y C 0.118 175.983 175.900 -0.057 0.000 1.057 92 Y CA 0.346 58.392 58.100 -0.090 0.000 1.687 92 Y CB -0.082 38.326 38.460 -0.086 0.000 1.707 92 Y HN 0.595 nan 8.280 nan 0.000 0.462 93 E N 0.677 120.886 120.200 0.015 0.000 2.434 93 E HA 0.122 4.472 4.350 0.000 0.000 0.243 93 E C -0.663 175.937 176.600 -0.000 0.000 1.250 93 E CA -0.393 56.021 56.400 0.023 0.000 1.568 93 E CB 0.113 29.822 29.700 0.015 0.000 1.435 93 E HN 0.212 nan 8.360 nan 0.000 0.432 94 L N 2.016 123.216 121.223 -0.038 0.000 2.615 94 L HA -0.009 4.331 4.340 0.000 0.000 0.271 94 L C 0.715 177.657 176.870 0.121 0.000 1.183 94 L CA 0.925 55.764 54.840 -0.002 0.000 0.933 94 L CB -0.174 41.875 42.059 -0.017 0.000 1.199 94 L HN 0.072 nan 8.230 nan 0.000 0.487 95 R N 2.543 123.139 120.500 0.159 0.000 2.582 95 R HA 0.093 4.433 4.340 0.000 0.000 0.271 95 R C 1.361 177.763 176.300 0.171 0.000 1.078 95 R CA -0.499 55.686 56.100 0.143 0.000 1.127 95 R CB 0.573 30.969 30.300 0.160 0.000 1.038 95 R HN 0.480 nan 8.270 nan 0.000 0.500 96 K N 1.431 121.871 120.400 0.068 0.000 2.059 96 K HA -0.326 3.994 4.320 0.000 0.000 0.212 96 K C 1.628 178.335 176.600 0.179 0.000 1.050 96 K CA 1.924 58.236 56.287 0.042 0.000 0.927 96 K CB -0.078 32.425 32.500 0.004 0.000 0.714 96 K HN 0.428 nan 8.250 nan 0.000 0.447 97 N N 1.359 120.162 118.700 0.171 0.000 2.149 97 N HA -0.157 4.583 4.740 0.000 0.000 0.188 97 N C 1.197 176.861 175.510 0.256 0.000 1.019 97 N CA 1.408 54.568 53.050 0.182 0.000 0.857 97 N CB -0.472 38.095 38.487 0.133 0.000 0.997 97 N HN 0.255 nan 8.380 nan 0.000 0.426 98 N N -0.301 118.592 118.700 0.323 0.000 2.334 98 N HA -0.118 4.622 4.740 0.000 0.000 0.187 98 N C -0.207 175.421 175.510 0.196 0.000 1.016 98 N CA 0.571 53.785 53.050 0.274 0.000 0.879 98 N CB -0.334 38.255 38.487 0.170 0.000 0.965 98 N HN 0.193 nan 8.380 nan 0.000 0.438 99 F N 0.565 120.595 119.950 0.133 0.000 2.384 99 F HA 0.247 4.774 4.527 0.000 0.000 0.338 99 F C 1.394 177.275 175.800 0.135 0.000 1.103 99 F CA -1.467 56.622 58.000 0.148 0.000 1.157 99 F CB 0.592 39.667 39.000 0.125 0.000 1.167 99 F HN -0.184 nan 8.300 nan 0.000 0.529 100 S N 0.659 116.509 115.700 0.250 0.000 2.634 100 S HA 0.153 4.623 4.470 0.000 0.000 0.261 100 S C 0.612 175.330 174.600 0.197 0.000 1.271 100 S CA -0.570 57.751 58.200 0.201 0.000 0.985 100 S CB 0.787 64.100 63.200 0.188 0.000 0.968 100 S HN 0.559 nan 8.310 nan 0.000 0.568 101 D N 1.024 121.512 120.400 0.148 0.000 2.117 101 D HA -0.045 4.595 4.640 0.000 0.000 0.198 101 D C 2.166 178.542 176.300 0.127 0.000 0.982 101 D CA 2.035 56.109 54.000 0.124 0.000 0.828 101 D CB -0.868 39.989 40.800 0.096 0.000 0.967 101 D HN 0.851 nan 8.370 nan 0.000 0.464 102 T N -2.740 111.892 114.554 0.129 0.000 3.051 102 T HA 0.105 4.455 4.350 0.000 0.000 0.269 102 T C 1.671 176.459 174.700 0.147 0.000 1.127 102 T CA 0.853 63.027 62.100 0.123 0.000 1.107 102 T CB -0.307 68.626 68.868 0.108 0.000 0.898 102 T HN 0.273 nan 8.240 nan 0.000 0.517 103 G N 1.156 110.076 108.800 0.201 0.000 2.171 103 G HA2 -0.225 3.735 3.960 0.000 0.000 0.238 103 G HA3 -0.225 3.735 3.960 0.000 0.000 0.238 103 G C -0.341 174.733 174.900 0.290 0.000 1.039 103 G CA -0.120 45.152 45.100 0.286 0.000 0.759 103 G HN 0.719 nan 8.290 nan 0.000 0.501 104 N N -0.461 118.347 118.700 0.180 0.000 2.466 104 N HA 0.780 5.520 4.740 0.000 0.000 0.294 104 N C -0.223 175.138 175.510 -0.248 0.000 1.129 104 N CA -0.551 52.477 53.050 -0.038 0.000 0.931 104 N CB 0.911 39.413 38.487 0.024 0.000 1.193 104 N HN 0.361 nan 8.380 nan 0.000 0.500 105 F N -1.474 117.945 119.950 -0.885 0.000 2.593 105 F HA 0.815 5.342 4.527 0.000 0.000 0.320 105 F C -0.096 175.139 175.800 -0.941 0.000 1.060 105 F CA -1.337 55.948 58.000 -1.192 0.000 0.940 105 F CB 1.007 38.570 39.000 -2.395 0.000 1.268 105 F HN 0.317 nan 8.300 nan 0.000 0.475 106 G N 1.669 110.163 108.800 -0.510 0.000 2.626 106 G HA2 0.609 4.569 3.960 0.000 0.000 0.304 106 G HA3 0.609 4.569 3.960 0.000 0.000 0.304 106 G C -2.099 172.660 174.900 -0.235 0.000 1.385 106 G CA -0.777 44.155 45.100 -0.279 0.000 0.957 106 G HN 1.012 nan 8.290 nan 0.000 0.504 107 F N 1.876 121.693 119.950 -0.222 0.000 2.581 107 F HA 0.859 5.386 4.527 0.000 0.000 0.311 107 F C 0.284 176.177 175.800 0.156 0.000 1.113 107 F CA -0.370 57.497 58.000 -0.221 0.000 0.935 107 F CB 2.018 40.850 39.000 -0.279 0.000 1.232 107 F HN 0.812 nan 8.300 nan 0.000 0.445 108 G N 4.055 113.137 108.800 0.469 0.000 3.504 108 G HA2 0.297 4.257 3.960 0.000 0.000 0.157 108 G HA3 0.297 4.257 3.960 0.000 0.000 0.157 108 G C -0.797 174.332 174.900 0.381 0.000 1.245 108 G CA 0.013 45.359 45.100 0.410 0.000 1.410 108 G HN 0.915 nan 8.290 nan 0.000 0.731 109 I N -0.399 120.321 120.570 0.250 0.000 2.822 109 I HA 0.553 4.723 4.170 0.000 0.000 0.312 109 I C -0.485 175.569 176.117 -0.105 0.000 1.011 109 I CA -0.937 60.432 61.300 0.116 0.000 1.105 109 I CB 1.165 39.205 38.000 0.066 0.000 1.291 109 I HN 0.234 nan 8.210 nan 0.000 0.474 110 Q N 2.228 121.962 119.800 -0.110 0.000 2.304 110 Q HA -0.024 4.316 4.340 0.000 0.000 0.315 110 Q C -0.662 175.104 176.000 -0.390 0.000 1.075 110 Q CA 0.919 56.582 55.803 -0.233 0.000 0.988 110 Q CB 0.164 28.864 28.738 -0.064 0.000 1.146 110 Q HN 0.559 nan 8.270 nan 0.000 0.383 111 E N 1.181 121.069 120.200 -0.519 0.000 3.726 111 E HA -0.161 4.189 4.350 0.000 0.000 0.165 111 E C -1.290 175.124 176.600 -0.310 0.000 1.525 111 E CA 0.479 56.703 56.400 -0.293 0.000 0.867 111 E CB -1.911 27.715 29.700 -0.123 0.000 1.077 111 E HN 0.548 nan 8.360 nan 0.000 0.378 112 H N 1.312 120.430 119.070 0.080 0.000 2.489 112 H HA 0.631 5.187 4.556 0.000 0.000 0.322 112 H C 0.489 175.874 175.328 0.095 0.000 1.091 112 H CA -0.600 55.505 56.048 0.095 0.000 1.291 112 H CB 0.706 30.534 29.762 0.111 0.000 1.436 112 H HN 0.183 nan 8.280 nan 0.000 0.480 113 I N 3.195 123.883 120.570 0.196 0.000 2.437 113 I HA 0.196 4.366 4.170 0.000 0.000 0.279 113 I C 0.021 176.230 176.117 0.153 0.000 1.028 113 I CA -0.074 61.328 61.300 0.171 0.000 1.142 113 I CB 0.300 38.414 38.000 0.191 0.000 1.266 113 I HN 0.769 nan 8.210 nan 0.000 0.461 114 D N 2.748 123.247 120.400 0.165 0.000 4.259 114 D HA -0.195 4.445 4.640 0.000 0.000 0.290 114 D C 0.493 176.969 176.300 0.293 0.000 2.199 114 D CA 0.406 54.516 54.000 0.183 0.000 1.194 114 D CB 0.068 40.866 40.800 -0.002 0.000 1.003 114 D HN 0.390 nan 8.370 nan 0.000 1.204 115 L N 0.480 121.952 121.223 0.416 0.000 2.465 115 L HA 0.106 4.446 4.340 0.000 0.000 0.224 115 L C 1.619 178.567 176.870 0.130 0.000 1.145 115 L CA 1.296 56.243 54.840 0.178 0.000 0.834 115 L CB -0.471 41.494 42.059 -0.157 0.000 0.944 115 L HN 0.325 nan 8.230 nan 0.000 0.451 116 G N 0.015 108.913 108.800 0.164 0.000 2.705 116 G HA2 0.547 4.507 3.960 0.000 0.000 0.299 116 G HA3 0.547 4.507 3.960 0.000 0.000 0.299 116 G C -0.547 174.455 174.900 0.169 0.000 1.315 116 G CA -0.648 44.547 45.100 0.159 0.000 1.045 116 G HN 0.124 nan 8.290 nan 0.000 0.517 117 I N -2.172 118.470 120.570 0.120 0.000 2.306 117 I HA 0.758 4.928 4.170 0.000 0.000 0.288 117 I C -0.672 175.495 176.117 0.084 0.000 1.036 117 I CA -0.780 60.570 61.300 0.083 0.000 1.221 117 I CB 1.470 39.493 38.000 0.038 0.000 1.385 117 I HN 0.152 nan 8.210 nan 0.000 0.472 118 K N 5.471 125.931 120.400 0.099 0.000 2.832 118 K HA 0.328 4.648 4.320 0.000 0.000 0.243 118 K C -1.941 174.717 176.600 0.097 0.000 1.117 118 K CA -0.449 55.880 56.287 0.071 0.000 1.068 118 K CB 0.642 33.158 32.500 0.027 0.000 1.286 118 K HN 0.644 nan 8.250 nan 0.000 0.553 119 Y N 4.354 124.652 120.300 -0.003 0.000 2.748 119 Y HA 0.335 4.885 4.550 0.000 0.000 0.359 119 Y C -1.359 174.537 175.900 -0.007 0.000 1.030 119 Y CA -0.572 57.524 58.100 -0.007 0.000 1.169 119 Y CB 0.488 38.946 38.460 -0.002 0.000 1.127 119 Y HN 0.537 nan 8.280 nan 0.000 0.644 120 D N 2.486 122.799 120.400 -0.145 0.000 2.722 120 D HA 0.125 4.765 4.640 0.000 0.000 0.231 120 D C -2.575 173.662 176.300 -0.105 0.000 1.218 120 D CA -1.407 52.548 54.000 -0.074 0.000 0.753 120 D CB 1.428 42.231 40.800 0.006 0.000 1.471 120 D HN 0.111 nan 8.370 nan 0.000 0.455 121 P HA -0.049 nan 4.420 nan 0.000 0.226 121 P C 0.818 178.106 177.300 -0.019 0.000 1.146 121 P CA 0.938 64.004 63.100 -0.057 0.000 0.773 121 P CB 0.113 31.796 31.700 -0.029 0.000 0.772 122 S N -0.562 115.133 115.700 -0.008 0.000 2.661 122 S HA 0.205 4.675 4.470 0.000 0.000 0.265 122 S C 0.289 174.896 174.600 0.011 0.000 1.225 122 S CA -0.794 57.415 58.200 0.015 0.000 0.986 122 S CB 0.048 63.261 63.200 0.022 0.000 1.008 122 S HN -0.148 nan 8.310 nan 0.000 0.565 123 I N 1.456 122.043 120.570 0.028 0.000 2.821 123 I HA 0.378 4.548 4.170 0.000 0.000 0.294 123 I C 1.064 177.189 176.117 0.014 0.000 1.210 123 I CA 1.402 62.719 61.300 0.028 0.000 1.430 123 I CB -0.500 37.524 38.000 0.039 0.000 1.356 123 I HN 0.842 nan 8.210 nan 0.000 0.563 124 G N 5.835 114.632 108.800 -0.005 0.000 3.411 124 G HA2 0.342 4.302 3.960 0.000 0.000 0.298 124 G HA3 0.342 4.302 3.960 0.000 0.000 0.298 124 G C 0.304 175.161 174.900 -0.072 0.000 3.379 124 G CA -0.514 44.575 45.100 -0.018 0.000 0.608 124 G HN 0.558 nan 8.290 nan 0.000 0.292 125 I N 0.485 121.014 120.570 -0.068 0.000 2.163 125 I HA -0.008 4.162 4.170 0.000 0.000 0.240 125 I C 1.141 176.987 176.117 -0.453 0.000 1.081 125 I CA 1.267 62.447 61.300 -0.200 0.000 1.353 125 I CB -0.126 37.825 38.000 -0.082 0.000 1.054 125 I HN 0.425 nan 8.210 nan 0.000 0.407 126 Y N -0.836 119.425 120.300 -0.064 0.000 3.072 126 Y HA 0.631 5.181 4.550 0.000 0.000 0.314 126 Y C 0.952 176.829 175.900 -0.039 0.000 1.446 126 Y CA -0.482 57.575 58.100 -0.072 0.000 1.055 126 Y CB -0.173 38.231 38.460 -0.093 0.000 1.365 126 Y HN -0.154 nan 8.280 nan 0.000 0.657 127 G N -0.350 108.552 108.800 0.169 0.000 3.247 127 G HA2 0.387 4.347 3.960 0.000 0.000 0.163 127 G HA3 0.387 4.347 3.960 0.000 0.000 0.163 127 G C -1.537 173.401 174.900 0.063 0.000 1.206 127 G CA -0.771 44.386 45.100 0.095 0.000 0.918 127 G HN 0.478 nan 8.290 nan 0.000 0.625 128 L N 2.204 123.458 121.223 0.053 0.000 2.283 128 L HA 0.458 4.798 4.340 0.000 0.000 0.287 128 L C -1.262 175.626 176.870 0.030 0.000 1.073 128 L CA -0.588 54.270 54.840 0.030 0.000 0.822 128 L CB 0.490 42.589 42.059 0.067 0.000 1.186 128 L HN 0.659 nan 8.230 nan 0.000 0.436 129 D N 3.645 123.992 120.400 -0.088 0.000 2.886 129 D HA 0.182 4.822 4.640 0.000 0.000 0.216 129 D C -1.277 174.772 176.300 -0.418 0.000 1.256 129 D CA -0.438 53.487 54.000 -0.124 0.000 0.844 129 D CB 0.851 41.620 40.800 -0.052 0.000 1.669 129 D HN 0.105 nan 8.370 nan 0.000 0.513 130 F N 1.463 121.105 119.950 -0.512 0.000 2.391 130 F HA 0.327 4.854 4.527 0.000 0.000 0.359 130 F C -0.204 175.245 175.800 -0.586 0.000 1.122 130 F CA -0.671 56.956 58.000 -0.621 0.000 1.120 130 F CB 0.925 39.179 39.000 -1.244 0.000 1.142 130 F HN 0.270 nan 8.300 nan 0.000 0.483 131 Y N 3.503 123.555 120.300 -0.414 0.000 2.385 131 Y HA 0.558 5.108 4.550 0.000 0.000 0.341 131 Y C -0.708 174.972 175.900 -0.366 0.000 0.965 131 Y CA -0.789 57.074 58.100 -0.396 0.000 1.180 131 Y CB 0.977 39.259 38.460 -0.297 0.000 1.139 131 Y HN 0.270 nan 8.280 nan 0.000 0.502 132 V N 7.609 126.923 119.914 -1.001 0.000 2.328 132 V HA 0.241 4.361 4.120 0.000 0.000 0.278 132 V C -0.534 175.210 176.094 -0.584 0.000 1.021 132 V CA -0.870 61.034 62.300 -0.659 0.000 0.838 132 V CB 1.276 32.661 31.823 -0.729 0.000 0.999 132 V HN 0.520 nan 8.190 nan 0.000 0.447 133 V N 7.477 127.308 119.914 -0.139 0.000 2.432 133 V HA 0.491 4.611 4.120 0.000 0.000 0.275 133 V C -0.447 175.663 176.094 0.027 0.000 1.043 133 V CA -0.284 62.010 62.300 -0.011 0.000 0.925 133 V CB 1.235 33.102 31.823 0.074 0.000 0.985 133 V HN 0.597 nan 8.190 nan 0.000 0.466 134 L N 6.463 127.717 121.223 0.051 0.000 2.331 134 L HA 0.911 5.251 4.340 0.000 0.000 0.275 134 L C 0.465 177.304 176.870 -0.051 0.000 1.022 134 L CA 0.005 54.856 54.840 0.018 0.000 0.812 134 L CB 1.208 43.347 42.059 0.133 0.000 1.257 134 L HN 0.820 nan 8.230 nan 0.000 0.435 135 G N 1.970 110.693 108.800 -0.128 0.000 2.698 135 G HA2 0.504 4.464 3.960 0.000 0.000 0.293 135 G HA3 0.504 4.464 3.960 0.000 0.000 0.293 135 G C -1.078 173.739 174.900 -0.138 0.000 1.437 135 G CA -0.851 44.187 45.100 -0.104 0.000 0.852 135 G HN 0.407 nan 8.290 nan 0.000 0.499 136 R N 0.921 121.361 120.500 -0.100 0.000 2.539 136 R HA 0.320 4.660 4.340 0.000 0.000 0.275 136 R C -2.095 174.236 176.300 0.051 0.000 1.077 136 R CA -1.059 54.955 56.100 -0.144 0.000 1.097 136 R CB 0.651 30.638 30.300 -0.520 0.000 1.018 136 R HN 0.289 nan 8.270 nan 0.000 0.483 137 P HA -0.077 nan 4.420 nan 0.000 0.271 137 P C 0.460 177.905 177.300 0.241 0.000 1.233 137 P CA 0.443 63.620 63.100 0.128 0.000 0.795 137 P CB 0.349 32.101 31.700 0.087 0.000 0.936 138 G N -0.219 108.685 108.800 0.172 0.000 2.180 138 G HA2 -0.360 3.600 3.960 0.000 0.000 0.263 138 G HA3 -0.360 3.600 3.960 0.000 0.000 0.263 138 G C 0.754 175.727 174.900 0.121 0.000 0.989 138 G CA 0.446 45.618 45.100 0.121 0.000 0.692 138 G HN 0.510 nan 8.290 nan 0.000 0.526 139 F N 1.972 121.989 119.950 0.112 0.000 2.154 139 F HA -0.115 4.412 4.527 0.000 0.000 0.301 139 F C 2.539 178.369 175.800 0.050 0.000 1.087 139 F CA 2.252 60.305 58.000 0.088 0.000 1.274 139 F CB -0.228 38.807 39.000 0.058 0.000 1.009 139 F HN 0.223 nan 8.300 nan 0.000 0.485 140 S N 0.747 116.522 115.700 0.124 0.000 2.441 140 S HA -0.279 4.191 4.470 0.000 0.000 0.242 140 S C 2.166 176.732 174.600 -0.057 0.000 1.018 140 S CA 1.373 59.613 58.200 0.067 0.000 0.988 140 S CB -0.821 62.424 63.200 0.076 0.000 0.778 140 S HN 0.596 nan 8.310 nan 0.000 0.498 141 I N 1.099 121.592 120.570 -0.128 0.000 2.248 141 I HA -0.307 3.863 4.170 0.000 0.000 0.248 141 I C 2.325 178.334 176.117 -0.180 0.000 1.107 141 I CA 1.381 62.593 61.300 -0.146 0.000 1.373 141 I CB -0.344 37.556 38.000 -0.165 0.000 1.055 141 I HN 0.350 nan 8.210 nan 0.000 0.418 142 A N -0.282 122.347 122.820 -0.318 0.000 1.897 142 A HA -0.263 4.057 4.320 0.000 0.000 0.215 142 A C 1.966 179.486 177.584 -0.106 0.000 1.181 142 A CA 1.944 53.816 52.037 -0.275 0.000 0.620 142 A CB -0.701 17.981 19.000 -0.530 0.000 0.821 142 A HN 0.548 nan 8.150 nan 0.000 0.443 143 D N 0.206 120.580 120.400 -0.043 0.000 2.149 143 D HA -0.085 4.555 4.640 0.000 0.000 0.201 143 D C 1.031 177.351 176.300 0.033 0.000 0.972 143 D CA 0.976 55.019 54.000 0.071 0.000 0.835 143 D CB -0.266 40.634 40.800 0.166 0.000 0.966 143 D HN 0.615 nan 8.370 nan 0.000 0.476 144 K N 0.443 120.847 120.400 0.007 0.000 2.455 144 K HA -0.091 4.229 4.320 0.000 0.000 0.269 144 K C 0.981 177.582 176.600 0.003 0.000 0.972 144 K CA -0.119 56.170 56.287 0.005 0.000 0.938 144 K CB 0.917 33.412 32.500 -0.009 0.000 0.931 144 K HN -0.083 nan 8.250 nan 0.000 0.507 145 K N 0.848 121.252 120.400 0.006 0.000 1.984 145 K HA -0.080 4.240 4.320 0.000 0.000 0.209 145 K C 0.199 176.797 176.600 -0.002 0.000 1.046 145 K CA 0.971 57.261 56.287 0.004 0.000 0.934 145 K CB 0.236 32.739 32.500 0.006 0.000 0.717 145 K HN 0.443 nan 8.250 nan 0.000 0.438 146 R N 0.883 121.379 120.500 -0.005 0.000 2.486 146 R HA 0.122 4.462 4.340 0.000 0.000 0.286 146 R C -0.192 176.099 176.300 -0.015 0.000 0.999 146 R CA -0.515 55.579 56.100 -0.009 0.000 0.993 146 R CB 1.110 31.407 30.300 -0.007 0.000 1.084 146 R HN 0.229 nan 8.270 nan 0.000 0.487 147 R N 0.268 120.759 120.500 -0.016 0.000 3.405 147 R HA -0.169 4.171 4.340 0.000 0.000 0.258 147 R C -0.636 175.645 176.300 -0.031 0.000 1.030 147 R CA 1.058 57.144 56.100 -0.022 0.000 0.691 147 R CB -2.342 27.945 30.300 -0.022 0.000 1.093 147 R HN 0.967 nan 8.270 nan 0.000 0.448 148 T N -2.069 112.466 114.554 -0.031 0.000 2.923 148 T HA 0.361 4.711 4.350 0.000 0.000 0.304 148 T C 0.737 175.404 174.700 -0.054 0.000 1.044 148 T CA 0.208 62.281 62.100 -0.044 0.000 1.141 148 T CB 1.411 70.257 68.868 -0.036 0.000 1.023 148 T HN 0.610 nan 8.240 nan 0.000 0.533 149 G N 1.713 110.466 108.800 -0.078 0.000 2.530 149 G HA2 0.508 4.468 3.960 0.000 0.000 0.316 149 G HA3 0.508 4.468 3.960 0.000 0.000 0.316 149 G C -0.111 174.726 174.900 -0.105 0.000 1.298 149 G CA -0.900 44.151 45.100 -0.082 0.000 0.948 149 G HN 1.117 nan 8.290 nan 0.000 0.486 150 C N 2.555 121.808 119.300 -0.078 0.000 2.657 150 C HA 0.130 4.590 4.460 0.000 0.000 0.420 150 C C 0.952 175.888 174.990 -0.091 0.000 1.323 150 C CA -0.800 58.171 59.018 -0.078 0.000 1.894 150 C CB -0.408 27.309 27.740 -0.038 0.000 2.681 150 C HN 0.452 nan 8.230 nan 0.000 0.613 151 I N 3.464 123.972 120.570 -0.104 0.000 2.587 151 I HA 0.126 4.296 4.170 0.000 0.000 0.284 151 I C 1.346 177.470 176.117 0.012 0.000 1.134 151 I CA 0.663 61.931 61.300 -0.053 0.000 1.410 151 I CB -0.746 37.240 38.000 -0.023 0.000 1.392 151 I HN 0.906 nan 8.210 nan 0.000 0.545 152 G N 4.789 113.600 108.800 0.019 0.000 2.353 152 G HA2 0.191 4.151 3.960 0.000 0.000 0.239 152 G HA3 0.191 4.151 3.960 0.000 0.000 0.239 152 G C 1.095 176.038 174.900 0.070 0.000 1.295 152 G CA 0.180 45.302 45.100 0.036 0.000 0.884 152 G HN 0.885 nan 8.290 nan 0.000 0.537 153 A N 2.728 125.579 122.820 0.053 0.000 1.958 153 A HA -0.176 4.144 4.320 0.000 0.000 0.221 153 A C 2.357 179.979 177.584 0.064 0.000 1.178 153 A CA 2.214 54.285 52.037 0.056 0.000 0.642 153 A CB -0.357 18.669 19.000 0.043 0.000 0.816 153 A HN 0.779 nan 8.150 nan 0.000 0.453 154 K N -1.282 119.157 120.400 0.066 0.000 1.980 154 K HA -0.260 4.060 4.320 0.000 0.000 0.223 154 K C 2.008 178.664 176.600 0.093 0.000 1.052 154 K CA 1.938 58.269 56.287 0.072 0.000 0.974 154 K CB -0.573 31.970 32.500 0.072 0.000 0.734 154 K HN 0.593 nan 8.250 nan 0.000 0.447 155 H N 0.930 120.011 119.070 0.018 0.000 2.557 155 H HA 0.010 4.566 4.556 0.000 0.000 0.287 155 H C -0.248 175.108 175.328 0.047 0.000 1.043 155 H CA 0.563 56.623 56.048 0.022 0.000 1.226 155 H CB 0.035 29.799 29.762 0.003 0.000 1.361 155 H HN 0.044 nan 8.280 nan 0.000 0.592 156 R N 0.805 121.358 120.500 0.089 0.000 2.389 156 R HA 0.068 4.408 4.340 0.000 0.000 0.295 156 R C -0.119 176.203 176.300 0.037 0.000 1.075 156 R CA -0.609 55.538 56.100 0.077 0.000 1.005 156 R CB 0.728 31.082 30.300 0.090 0.000 0.987 156 R HN 0.171 nan 8.270 nan 0.000 0.452 157 I N 2.065 122.657 120.570 0.037 0.000 2.741 157 I HA -0.094 4.076 4.170 0.000 0.000 0.288 157 I C 1.078 177.240 176.117 0.074 0.000 1.192 157 I CA 0.778 62.099 61.300 0.035 0.000 1.426 157 I CB 0.283 38.309 38.000 0.043 0.000 1.367 157 I HN 0.554 nan 8.210 nan 0.000 0.563 158 S N 5.254 120.999 115.700 0.075 0.000 2.651 158 S HA 0.259 4.729 4.470 0.000 0.000 0.291 158 S C 1.130 175.806 174.600 0.126 0.000 1.141 158 S CA -0.676 57.578 58.200 0.089 0.000 1.027 158 S CB 1.542 64.780 63.200 0.062 0.000 1.043 158 S HN 0.697 nan 8.310 nan 0.000 0.530 159 K N 1.672 122.150 120.400 0.130 0.000 2.020 159 K HA -0.172 4.148 4.320 0.000 0.000 0.212 159 K C 1.746 178.368 176.600 0.038 0.000 1.050 159 K CA 2.212 58.579 56.287 0.133 0.000 0.929 159 K CB -0.282 32.285 32.500 0.111 0.000 0.714 159 K HN 0.752 nan 8.250 nan 0.000 0.443 160 E N 0.160 120.372 120.200 0.020 0.000 2.049 160 E HA -0.223 4.127 4.350 0.000 0.000 0.198 160 E C 2.062 178.677 176.600 0.026 0.000 1.007 160 E CA 1.324 57.721 56.400 -0.005 0.000 0.809 160 E CB -0.063 29.640 29.700 0.006 0.000 0.749 160 E HN 0.345 nan 8.360 nan 0.000 0.450 161 E N 0.498 120.733 120.200 0.059 0.000 2.070 161 E HA -0.235 4.115 4.350 0.000 0.000 0.197 161 E C 2.108 178.805 176.600 0.162 0.000 1.004 161 E CA 1.167 57.618 56.400 0.084 0.000 0.805 161 E CB -0.265 29.470 29.700 0.057 0.000 0.744 161 E HN 0.254 nan 8.360 nan 0.000 0.451 162 A N 1.647 124.597 122.820 0.216 0.000 1.845 162 A HA -0.194 4.126 4.320 0.000 0.000 0.215 162 A C 2.255 180.092 177.584 0.421 0.000 1.195 162 A CA 1.761 54.056 52.037 0.430 0.000 0.616 162 A CB -0.454 18.882 19.000 0.560 0.000 0.832 162 A HN 0.113 nan 8.150 nan 0.000 0.443 163 M N -0.987 118.620 119.600 0.013 0.000 2.073 163 M HA -0.199 4.281 4.480 0.000 0.000 0.258 163 M C 2.186 178.492 176.300 0.010 0.000 1.070 163 M CA 2.185 57.362 55.300 -0.204 0.000 1.103 163 M CB -1.368 31.022 32.600 -0.349 0.000 1.321 163 M HN 0.485 nan 8.290 nan 0.000 0.405 164 R N -0.419 120.104 120.500 0.038 0.000 2.103 164 R HA -0.232 4.108 4.340 0.000 0.000 0.234 164 R C 2.018 178.373 176.300 0.093 0.000 1.132 164 R CA 2.512 58.640 56.100 0.048 0.000 0.925 164 R CB -1.236 29.099 30.300 0.058 0.000 0.842 164 R HN 0.484 nan 8.270 nan 0.000 0.430 165 W N -0.004 121.272 121.300 -0.041 0.000 2.321 165 W HA -0.206 4.454 4.660 0.000 0.000 0.306 165 W C 1.793 178.138 176.519 -0.289 0.000 1.217 165 W CA 1.897 59.160 57.345 -0.137 0.000 1.257 165 W CB -0.541 28.838 29.460 -0.135 0.000 1.145 165 W HN 0.141 nan 8.180 nan 0.000 0.509 166 F N 0.450 120.496 119.950 0.161 0.000 2.075 166 F HA -0.269 4.258 4.527 0.000 0.000 0.297 166 F C 2.825 178.495 175.800 -0.218 0.000 1.113 166 F CA 2.402 60.364 58.000 -0.064 0.000 1.218 166 F CB -1.457 37.558 39.000 0.025 0.000 0.984 166 F HN -0.050 nan 8.300 nan 0.000 0.472 167 Q N 0.179 119.958 119.800 -0.035 0.000 2.156 167 Q HA -0.312 4.028 4.340 0.000 0.000 0.211 167 Q C 2.205 178.072 176.000 -0.221 0.000 0.995 167 Q CA 1.987 57.707 55.803 -0.139 0.000 0.877 167 Q CB -0.157 28.521 28.738 -0.100 0.000 0.920 167 Q HN 0.400 nan 8.270 nan 0.000 0.416 168 Q N 0.362 120.011 119.800 -0.253 0.000 2.173 168 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 168 Q C 0.429 176.213 176.000 -0.359 0.000 0.989 168 Q CA 1.434 57.055 55.803 -0.303 0.000 0.872 168 Q CB -0.162 28.350 28.738 -0.376 0.000 0.909 168 Q HN 0.215 nan 8.270 nan 0.000 0.420 169 K N -0.898 119.262 120.400 -0.400 0.000 2.483 169 K HA 0.153 4.473 4.320 0.000 0.000 0.256 169 K C -1.275 175.192 176.600 -0.223 0.000 0.961 169 K CA -0.544 55.535 56.287 -0.347 0.000 0.873 169 K CB 0.600 32.893 32.500 -0.345 0.000 1.107 169 K HN -0.041 nan 8.250 nan 0.000 0.432 170 Y N 1.285 121.423 120.300 -0.269 0.000 3.168 170 Y HA -0.371 4.179 4.550 0.000 0.000 0.207 170 Y C -0.578 175.040 175.900 -0.471 0.000 1.280 170 Y CA 1.483 59.420 58.100 -0.271 0.000 1.235 170 Y CB -1.595 36.752 38.460 -0.188 0.000 1.370 170 Y HN 0.815 nan 8.280 nan 0.000 0.537 171 D N -2.210 117.910 120.400 -0.468 0.000 2.710 171 D HA 0.623 5.263 4.640 0.000 0.000 0.276 171 D C -0.174 175.877 176.300 -0.416 0.000 1.267 171 D CA -0.333 53.173 54.000 -0.824 0.000 0.772 171 D CB 0.820 40.448 40.800 -1.952 0.000 1.299 171 D HN 0.246 nan 8.370 nan 0.000 0.421 172 G N -0.731 107.922 108.800 -0.246 0.000 2.473 172 G HA2 0.655 4.615 3.960 0.000 0.000 0.321 172 G HA3 0.655 4.615 3.960 0.000 0.000 0.321 172 G C -1.227 173.714 174.900 0.067 0.000 1.200 172 G CA -0.750 44.322 45.100 -0.046 0.000 0.963 172 G HN 0.414 nan 8.290 nan 0.000 0.483 173 I N 0.383 120.959 120.570 0.010 0.000 2.569 173 I HA 0.586 4.756 4.170 0.000 0.000 0.296 173 I C 0.523 176.634 176.117 -0.010 0.000 1.028 173 I CA -0.245 61.051 61.300 -0.008 0.000 1.082 173 I CB 1.457 39.400 38.000 -0.095 0.000 1.264 173 I HN 0.653 nan 8.210 nan 0.000 0.429 174 I N 0.000 120.566 120.570 -0.006 0.000 2.984 174 I HA 0.000 4.170 4.170 0.000 0.000 0.288 174 I CA 0.000 61.303 61.300 0.006 0.000 1.566 174 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 174 I HN 0.000 nan 8.210 nan 0.000 0.494