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 3ofy_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.075 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 R N 0.839 121.384 120.500 0.076 0.000 2.679 2 R HA 0.275 4.615 4.340 -0.000 0.000 0.268 2 R C 1.224 177.590 176.300 0.110 0.000 1.044 2 R CA 0.417 56.579 56.100 0.104 0.000 1.105 2 R CB 0.014 30.371 30.300 0.095 0.000 0.989 2 R HN 0.864 nan 8.270 nan 0.000 0.447 3 Y N 3.284 123.602 120.300 0.029 0.000 2.014 3 Y HA -0.348 4.202 4.550 -0.000 0.000 0.270 3 Y C 1.181 177.091 175.900 0.017 0.000 1.145 3 Y CA 2.601 60.713 58.100 0.020 0.000 1.106 3 Y CB 0.117 38.586 38.460 0.014 0.000 0.968 3 Y HN 0.586 nan 8.280 nan 0.000 0.484 4 L N -2.784 118.492 121.223 0.089 0.000 2.473 4 L HA -0.256 4.084 4.340 -0.000 0.000 0.454 4 L C 1.431 178.248 176.870 -0.089 0.000 0.705 4 L CA 0.440 55.262 54.840 -0.030 0.000 3.161 4 L CB -2.251 39.745 42.059 -0.105 0.000 0.683 4 L HN 0.561 nan 8.230 nan 0.000 0.754 5 G N 1.251 109.705 108.800 -0.576 0.000 2.443 5 G HA2 0.284 4.243 3.960 -0.000 0.000 0.286 5 G HA3 0.284 4.243 3.960 -0.000 0.000 0.286 5 G C -2.395 172.678 174.900 0.288 0.000 1.393 5 G CA -0.001 44.968 45.100 -0.218 0.000 1.080 5 G HN 0.167 nan 8.290 nan 0.000 0.566 6 P HA 0.258 nan 4.420 nan 0.000 0.275 6 P C 0.217 177.633 177.300 0.193 0.000 1.227 6 P CA -0.253 62.952 63.100 0.174 0.000 0.781 6 P CB 1.346 33.109 31.700 0.104 0.000 0.906 7 K N 1.646 122.096 120.400 0.084 0.000 2.190 7 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 7 K C 1.776 178.344 176.600 -0.054 0.000 1.045 7 K CA 0.496 56.773 56.287 -0.017 0.000 0.976 7 K CB -0.468 32.019 32.500 -0.021 0.000 0.849 7 K HN 0.283 nan 8.250 nan 0.000 0.468 8 L N 2.584 123.790 121.223 -0.028 0.000 2.051 8 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 8 L C 2.191 179.036 176.870 -0.042 0.000 1.076 8 L CA 1.703 56.519 54.840 -0.040 0.000 0.758 8 L CB -0.985 41.058 42.059 -0.027 0.000 0.890 8 L HN 0.252 nan 8.230 nan 0.000 0.433 9 K N -0.754 119.635 120.400 -0.019 0.000 2.049 9 K HA -0.278 4.042 4.320 -0.000 0.000 0.219 9 K C 1.981 178.556 176.600 -0.043 0.000 1.056 9 K CA 1.690 57.969 56.287 -0.012 0.000 0.946 9 K CB -0.262 32.256 32.500 0.029 0.000 0.723 9 K HN 0.132 nan 8.250 nan 0.000 0.453 10 L N 1.010 122.181 121.223 -0.085 0.000 1.989 10 L HA -0.213 4.126 4.340 -0.000 0.000 0.211 10 L C 2.425 179.237 176.870 -0.097 0.000 1.071 10 L CA 1.664 56.431 54.840 -0.121 0.000 0.749 10 L CB -1.276 40.649 42.059 -0.224 0.000 0.890 10 L HN 0.135 nan 8.230 nan 0.000 0.431 11 S N -0.647 114.994 115.700 -0.099 0.000 2.378 11 S HA -0.311 4.159 4.470 -0.000 0.000 0.221 11 S C 2.028 176.586 174.600 -0.070 0.000 1.037 11 S CA 1.632 59.778 58.200 -0.090 0.000 1.069 11 S CB -0.464 62.674 63.200 -0.103 0.000 1.006 11 S HN 0.312 nan 8.310 nan 0.000 0.423 12 R N 1.071 121.535 120.500 -0.060 0.000 2.189 12 R HA -0.297 4.043 4.340 -0.000 0.000 0.252 12 R C 2.440 178.718 176.300 -0.036 0.000 1.134 12 R CA 2.239 58.314 56.100 -0.043 0.000 0.954 12 R CB -0.280 30.001 30.300 -0.032 0.000 0.890 12 R HN 0.252 nan 8.270 nan 0.000 0.443 13 R N 0.713 121.191 120.500 -0.037 0.000 2.082 13 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 13 R C 1.936 178.214 176.300 -0.037 0.000 1.136 13 R CA 2.273 58.354 56.100 -0.031 0.000 0.935 13 R CB -0.560 29.721 30.300 -0.032 0.000 0.842 13 R HN 0.306 nan 8.270 nan 0.000 0.430 14 E N -0.588 119.583 120.200 -0.048 0.000 2.077 14 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 14 E C 0.880 177.456 176.600 -0.039 0.000 0.989 14 E CA 1.481 57.852 56.400 -0.047 0.000 0.800 14 E CB -0.353 29.315 29.700 -0.054 0.000 0.746 14 E HN 0.644 nan 8.360 nan 0.000 0.452 15 G N 0.814 109.589 108.800 -0.042 0.000 2.309 15 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.183 15 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.183 15 G C -0.060 174.815 174.900 -0.041 0.000 1.063 15 G CA 0.171 45.249 45.100 -0.037 0.000 0.768 15 G HN 0.217 nan 8.290 nan 0.000 0.490 16 T N -0.768 113.752 114.554 -0.057 0.000 2.786 16 T HA 0.454 4.804 4.350 -0.000 0.000 0.316 16 T C -1.432 173.196 174.700 -0.121 0.000 1.503 16 T CA -0.737 61.320 62.100 -0.072 0.000 1.019 16 T CB 2.123 70.963 68.868 -0.047 0.000 1.415 16 T HN 0.160 nan 8.240 nan 0.000 0.496 17 D N 0.762 121.048 120.400 -0.189 0.000 2.350 17 D HA 0.243 4.883 4.640 -0.000 0.000 0.249 17 D C 0.346 176.429 176.300 -0.362 0.000 1.119 17 D CA -0.265 53.541 54.000 -0.323 0.000 0.886 17 D CB 0.800 41.309 40.800 -0.484 0.000 1.195 17 D HN 0.450 nan 8.370 nan 0.000 0.437 18 L N 3.502 124.556 121.223 -0.281 0.000 2.766 18 L HA 0.147 4.486 4.340 -0.000 0.000 0.242 18 L C 0.572 177.464 176.870 0.038 0.000 1.136 18 L CA -0.271 54.511 54.840 -0.096 0.000 0.933 18 L CB -0.017 41.992 42.059 -0.083 0.000 1.241 18 L HN 0.498 nan 8.230 nan 0.000 0.522 19 F N -1.685 118.225 119.950 -0.067 0.000 2.890 19 F HA -0.312 4.215 4.527 -0.000 0.000 0.346 19 F C 0.879 176.620 175.800 -0.099 0.000 0.660 19 F CA 0.174 58.142 58.000 -0.054 0.000 1.091 19 F CB -1.906 37.072 39.000 -0.037 0.000 1.535 19 F HN -0.037 nan 8.300 nan 0.000 0.314 20 L N 1.117 122.337 121.223 -0.004 0.000 2.516 20 L HA -0.027 4.313 4.340 -0.000 0.000 0.288 20 L C 1.305 178.166 176.870 -0.016 0.000 1.246 20 L CA 0.302 55.114 54.840 -0.047 0.000 0.844 20 L CB 0.049 42.060 42.059 -0.081 0.000 1.106 20 L HN 0.221 nan 8.230 nan 0.000 0.509 21 K N 1.483 121.881 120.400 -0.003 0.000 4.838 21 K HA -0.207 4.113 4.320 -0.000 0.000 0.300 21 K C -0.455 176.162 176.600 0.029 0.000 0.861 21 K CA 0.618 56.913 56.287 0.012 0.000 0.929 21 K CB -0.419 32.079 32.500 -0.003 0.000 1.772 21 K HN 0.732 nan 8.250 nan 0.000 0.422 22 S N 2.093 117.835 115.700 0.071 0.000 2.766 22 S HA 0.878 5.348 4.470 -0.000 0.000 0.307 22 S C -0.021 174.634 174.600 0.092 0.000 1.121 22 S CA 0.421 58.687 58.200 0.111 0.000 0.980 22 S CB 1.832 65.170 63.200 0.229 0.000 1.159 22 S HN 1.526 nan 8.310 nan 0.000 0.546 23 G N -0.014 108.845 108.800 0.099 0.000 2.722 23 G HA2 0.312 4.272 3.960 -0.000 0.000 0.686 23 G HA3 0.312 4.272 3.960 -0.000 0.000 0.686 23 G C 0.106 175.031 174.900 0.041 0.000 1.282 23 G CA -0.393 44.747 45.100 0.066 0.000 0.817 23 G HN 2.458 nan 8.290 nan 0.000 0.605 24 V N 0.619 120.552 119.914 0.031 0.000 3.864 24 V HA -0.257 3.863 4.120 -0.000 0.000 0.549 24 V C 1.612 177.713 176.094 0.010 0.000 0.690 24 V CA 2.261 64.572 62.300 0.018 0.000 2.117 24 V CB -1.118 30.715 31.823 0.016 0.000 2.501 24 V HN 3.012 nan 8.190 nan 0.000 0.523 25 R N 0.722 121.224 120.500 0.004 0.000 3.738 25 R HA -0.361 3.979 4.340 -0.000 0.000 0.392 25 R C 1.855 178.147 176.300 -0.014 0.000 0.449 25 R CA 4.065 60.163 56.100 -0.004 0.000 0.983 25 R CB -1.942 28.356 30.300 -0.004 0.000 0.754 25 R HN 2.911 nan 8.270 nan 0.000 0.469 26 A N 0.070 122.877 122.820 -0.022 0.000 5.304 26 A HA -0.298 4.022 4.320 -0.000 0.000 0.595 26 A C 0.873 178.428 177.584 -0.048 0.000 1.505 26 A CA 1.933 53.943 52.037 -0.045 0.000 1.816 26 A CB -1.408 17.555 19.000 -0.062 0.000 1.579 26 A HN 0.929 nan 8.150 nan 0.000 0.691 27 I N -0.505 120.026 120.570 -0.065 0.000 3.704 27 I HA -0.285 3.885 4.170 -0.000 0.000 0.126 27 I C 0.314 176.404 176.117 -0.044 0.000 1.017 27 I CA 1.200 62.467 61.300 -0.055 0.000 2.740 27 I CB -2.048 35.934 38.000 -0.031 0.000 1.302 27 I HN 0.936 nan 8.210 nan 0.000 0.342 28 D N 1.873 122.242 120.400 -0.053 0.000 10.877 28 D HA -0.184 4.456 4.640 -0.000 0.000 0.363 28 D C 0.070 176.351 176.300 -0.032 0.000 3.090 28 D CA 1.731 55.707 54.000 -0.041 0.000 2.557 28 D CB 0.087 40.868 40.800 -0.031 0.000 1.149 28 D HN 0.800 nan 8.370 nan 0.000 0.960 29 T N 1.117 115.655 114.554 -0.027 0.000 0.542 29 T HA -0.119 4.231 4.350 -0.000 0.000 0.774 29 T C 1.039 175.726 174.700 -0.021 0.000 0.992 29 T CA 1.635 63.723 62.100 -0.021 0.000 4.076 29 T CB -0.380 68.478 68.868 -0.016 0.000 2.303 29 T HN 0.860 nan 8.240 nan 0.000 0.398 30 K N -1.443 118.947 120.400 -0.017 0.000 4.770 30 K HA -0.304 4.016 4.320 -0.000 0.000 0.417 30 K C 1.728 178.316 176.600 -0.019 0.000 0.474 30 K CA 2.442 58.720 56.287 -0.015 0.000 1.797 30 K CB -2.644 29.848 32.500 -0.013 0.000 1.001 30 K HN 0.880 nan 8.250 nan 0.000 0.567 31 C N 0.774 120.058 119.300 -0.027 0.000 2.419 31 C HA 0.038 4.498 4.460 -0.000 0.000 0.281 31 C C 1.686 176.658 174.990 -0.031 0.000 1.336 31 C CA 0.673 59.670 59.018 -0.035 0.000 1.770 31 C CB -0.908 26.801 27.740 -0.051 0.000 1.929 31 C HN 0.595 nan 8.230 nan 0.000 0.509 32 K N -1.378 119.006 120.400 -0.026 0.000 10.062 32 K HA -0.309 4.011 4.320 -0.000 0.000 0.515 32 K C 0.285 176.869 176.600 -0.027 0.000 0.373 32 K CA 1.808 58.081 56.287 -0.023 0.000 1.953 32 K CB -1.691 30.797 32.500 -0.019 0.000 0.729 32 K HN 0.377 nan 8.250 nan 0.000 1.124 33 I N 1.714 122.265 120.570 -0.032 0.000 8.706 33 I HA -0.279 3.891 4.170 -0.000 0.000 0.126 33 I C 0.773 176.872 176.117 -0.030 0.000 1.859 33 I CA 2.078 63.356 61.300 -0.038 0.000 2.041 33 I CB 0.004 37.976 38.000 -0.047 0.000 3.877 33 I HN 0.740 nan 8.210 nan 0.000 0.170 34 E N 4.758 124.940 120.200 -0.030 0.000 3.242 34 E HA -0.435 3.915 4.350 -0.000 0.000 0.415 34 E C 1.399 177.990 176.600 -0.016 0.000 1.511 34 E CA 3.158 59.544 56.400 -0.023 0.000 1.206 34 E CB -1.386 28.301 29.700 -0.022 0.000 1.484 34 E HN 1.067 nan 8.360 nan 0.000 0.468 35 Q N -1.134 118.658 119.800 -0.014 0.000 2.406 35 Q HA -0.325 4.015 4.340 -0.000 0.000 0.219 35 Q C 0.532 176.528 176.000 -0.006 0.000 2.055 35 Q CA 3.222 59.019 55.803 -0.010 0.000 0.948 35 Q CB -1.210 27.521 28.738 -0.012 0.000 0.872 35 Q HN 1.262 nan 8.270 nan 0.000 0.524 36 A N -0.296 122.520 122.820 -0.007 0.000 2.730 36 A HA 0.453 4.773 4.320 -0.000 0.000 0.280 36 A C -2.555 175.028 177.584 -0.002 0.000 1.307 36 A CA -0.634 51.401 52.037 -0.003 0.000 0.933 36 A CB 0.966 19.962 19.000 -0.007 0.000 1.431 36 A HN 0.095 nan 8.150 nan 0.000 0.601 37 P HA 0.137 nan 4.420 nan 0.000 0.249 37 P C 0.737 178.043 177.300 0.010 0.000 1.227 37 P CA 2.093 65.194 63.100 0.001 0.000 0.753 37 P CB 0.056 31.756 31.700 -0.000 0.000 0.966 38 G N -0.715 108.091 108.800 0.011 0.000 2.315 38 G HA2 0.053 4.013 3.960 -0.000 0.000 0.197 38 G HA3 0.053 4.013 3.960 -0.000 0.000 0.197 38 G C -0.141 174.765 174.900 0.010 0.000 2.750 38 G CA -0.039 45.069 45.100 0.013 0.000 0.960 38 G HN 0.109 nan 8.290 nan 0.000 0.557 39 Q N -0.165 119.619 119.800 -0.026 0.000 2.363 39 Q HA -0.391 3.949 4.340 -0.000 0.000 0.409 39 Q C 0.935 176.873 176.000 -0.103 0.000 1.118 39 Q CA 2.403 58.151 55.803 -0.092 0.000 0.966 39 Q CB -1.175 27.473 28.738 -0.151 0.000 1.795 39 Q HN 0.763 nan 8.270 nan 0.000 0.941 40 H N 0.009 119.079 119.070 0.000 0.000 2.602 40 H HA 0.037 4.593 4.556 -0.000 0.000 0.285 40 H C 1.503 176.830 175.328 -0.001 0.000 1.093 40 H CA 0.924 56.972 56.048 -0.000 0.000 1.201 40 H CB -0.562 29.201 29.762 0.001 0.000 1.294 40 H HN 0.510 nan 8.280 nan 0.000 0.633 41 G N 0.015 108.856 108.800 0.068 0.000 2.511 41 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 41 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 41 G C 1.848 176.766 174.900 0.030 0.000 1.133 41 G CA 0.454 45.580 45.100 0.043 0.000 0.792 41 G HN 0.442 nan 8.290 nan 0.000 0.539 42 A N 0.198 123.033 122.820 0.026 0.000 2.125 42 A HA 0.176 4.495 4.320 -0.000 0.000 0.219 42 A C 1.599 179.199 177.584 0.027 0.000 1.156 42 A CA 0.482 52.530 52.037 0.018 0.000 0.671 42 A CB -0.151 18.855 19.000 0.010 0.000 0.794 42 A HN 0.257 nan 8.150 nan 0.000 0.459 43 R N -0.117 120.410 120.500 0.045 0.000 2.738 43 R HA 0.255 4.595 4.340 -0.000 0.000 0.268 43 R C 0.314 176.628 176.300 0.023 0.000 1.062 43 R CA 0.255 56.380 56.100 0.041 0.000 1.158 43 R CB 0.132 30.466 30.300 0.056 0.000 1.046 43 R HN 0.248 nan 8.270 nan 0.000 0.493 44 K N 2.996 123.406 120.400 0.016 0.000 2.291 44 K HA 0.269 4.589 4.320 -0.000 0.000 0.242 44 K C -2.156 174.447 176.600 0.006 0.000 1.098 44 K CA -1.690 54.602 56.287 0.009 0.000 1.036 44 K CB 0.406 32.911 32.500 0.008 0.000 1.655 44 K HN 0.332 nan 8.250 nan 0.000 0.432 45 P HA 0.015 nan 4.420 nan 0.000 0.264 45 P C 0.204 177.504 177.300 -0.000 0.000 1.183 45 P CA -0.195 62.906 63.100 0.000 0.000 0.763 45 P CB 0.778 32.476 31.700 -0.004 0.000 0.807 46 R N 1.556 122.057 120.500 0.001 0.000 2.173 46 R HA 0.148 4.488 4.340 -0.000 0.000 0.208 46 R C 0.304 176.606 176.300 0.004 0.000 1.035 46 R CA -0.246 55.856 56.100 0.004 0.000 1.004 46 R CB -0.865 29.439 30.300 0.007 0.000 0.917 46 R HN 0.389 nan 8.270 nan 0.000 0.462 47 L N 1.695 122.919 121.223 0.002 0.000 2.470 47 L HA -0.232 4.107 4.340 -0.000 0.000 0.463 47 L C 0.125 177.002 176.870 0.011 0.000 1.003 47 L CA 0.444 55.283 54.840 -0.003 0.000 1.235 47 L CB -0.458 41.589 42.059 -0.021 0.000 0.936 47 L HN 0.375 nan 8.230 nan 0.000 0.512 48 S N 1.523 117.241 115.700 0.031 0.000 2.603 48 S HA 0.318 4.787 4.470 -0.000 0.000 0.268 48 S C 0.926 175.557 174.600 0.051 0.000 1.317 48 S CA -0.158 58.078 58.200 0.061 0.000 1.012 48 S CB 1.367 64.641 63.200 0.124 0.000 0.926 48 S HN 0.740 nan 8.310 nan 0.000 0.539 49 D N 0.329 120.768 120.400 0.066 0.000 2.149 49 D HA -0.253 4.387 4.640 -0.000 0.000 0.194 49 D C 1.480 177.828 176.300 0.079 0.000 1.001 49 D CA 1.961 55.998 54.000 0.061 0.000 0.849 49 D CB -0.385 40.456 40.800 0.069 0.000 0.939 49 D HN 0.711 nan 8.370 nan 0.000 0.449 50 Y N 0.735 121.037 120.300 0.003 0.000 2.044 50 Y HA -0.126 4.424 4.550 -0.000 0.000 0.264 50 Y C 2.475 178.374 175.900 -0.002 0.000 1.111 50 Y CA 2.617 60.717 58.100 0.000 0.000 1.088 50 Y CB -1.050 37.409 38.460 -0.002 0.000 0.981 50 Y HN -0.006 nan 8.280 nan 0.000 0.478 51 G N 0.350 108.929 108.800 -0.369 0.000 2.656 51 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.223 51 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.223 51 G C 1.834 176.554 174.900 -0.300 0.000 1.130 51 G CA 1.894 46.736 45.100 -0.430 0.000 0.758 51 G HN 0.467 nan 8.290 nan 0.000 0.608 52 V N 0.564 120.378 119.914 -0.165 0.000 2.233 52 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 52 V C 3.008 179.015 176.094 -0.145 0.000 1.050 52 V CA 2.741 64.972 62.300 -0.115 0.000 1.010 52 V CB -0.675 31.115 31.823 -0.054 0.000 0.637 52 V HN 0.568 nan 8.190 nan 0.000 0.444 53 Q N -0.837 118.877 119.800 -0.143 0.000 2.062 53 Q HA -0.309 4.031 4.340 -0.000 0.000 0.209 53 Q C 2.239 178.141 176.000 -0.163 0.000 0.996 53 Q CA 2.279 58.008 55.803 -0.125 0.000 0.859 53 Q CB -0.593 28.115 28.738 -0.049 0.000 0.920 53 Q HN 0.554 nan 8.270 nan 0.000 0.415 54 L N 1.064 122.098 121.223 -0.314 0.000 1.990 54 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 54 L C 2.234 178.992 176.870 -0.186 0.000 1.072 54 L CA 1.967 56.626 54.840 -0.302 0.000 0.755 54 L CB -0.445 41.270 42.059 -0.573 0.000 0.889 54 L HN -0.018 nan 8.230 nan 0.000 0.432 55 R N -0.280 120.110 120.500 -0.183 0.000 2.127 55 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 55 R C 2.245 178.484 176.300 -0.101 0.000 1.134 55 R CA 1.329 57.355 56.100 -0.123 0.000 0.975 55 R CB -0.484 29.754 30.300 -0.103 0.000 0.865 55 R HN 0.559 nan 8.270 nan 0.000 0.447 56 E N 0.534 120.674 120.200 -0.100 0.000 2.028 56 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 56 E C 1.620 178.173 176.600 -0.077 0.000 0.988 56 E CA 1.953 58.306 56.400 -0.078 0.000 0.799 56 E CB -0.063 29.582 29.700 -0.091 0.000 0.755 56 E HN 0.303 nan 8.360 nan 0.000 0.447 57 K N -0.244 120.104 120.400 -0.087 0.000 2.217 57 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 57 K C 2.106 178.557 176.600 -0.250 0.000 1.051 57 K CA 1.168 57.381 56.287 -0.123 0.000 0.952 57 K CB -0.192 32.289 32.500 -0.032 0.000 0.736 57 K HN -0.043 nan 8.250 nan 0.000 0.453 58 Q N 1.555 121.254 119.800 -0.170 0.000 1.993 58 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 58 Q C 1.965 177.872 176.000 -0.155 0.000 0.984 58 Q CA 2.108 57.810 55.803 -0.169 0.000 0.837 58 Q CB -0.295 28.375 28.738 -0.114 0.000 0.902 58 Q HN 0.460 nan 8.270 nan 0.000 0.423 59 K N -0.421 119.916 120.400 -0.106 0.000 2.052 59 K HA -0.214 4.106 4.320 -0.000 0.000 0.215 59 K C 1.843 178.419 176.600 -0.039 0.000 1.053 59 K CA 1.996 58.243 56.287 -0.067 0.000 0.934 59 K CB -0.344 32.133 32.500 -0.039 0.000 0.717 59 K HN 0.158 nan 8.250 nan 0.000 0.450 60 V N 1.423 121.316 119.914 -0.035 0.000 2.261 60 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 60 V C 2.600 178.729 176.094 0.060 0.000 1.047 60 V CA 2.117 64.458 62.300 0.069 0.000 1.015 60 V CB -0.594 31.280 31.823 0.086 0.000 0.642 60 V HN 0.398 nan 8.190 nan 0.000 0.446 61 R N -0.235 120.117 120.500 -0.246 0.000 2.096 61 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 61 R C 2.535 178.803 176.300 -0.053 0.000 1.139 61 R CA 1.593 57.547 56.100 -0.244 0.000 0.952 61 R CB -0.438 29.585 30.300 -0.462 0.000 0.854 61 R HN 0.439 nan 8.270 nan 0.000 0.436 62 R N 0.609 121.053 120.500 -0.093 0.000 2.105 62 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 62 R C 2.280 178.534 176.300 -0.077 0.000 1.135 62 R CA 1.256 57.293 56.100 -0.105 0.000 0.967 62 R CB -0.654 29.568 30.300 -0.131 0.000 0.861 62 R HN 0.359 nan 8.270 nan 0.000 0.442 63 I N -0.540 120.014 120.570 -0.026 0.000 2.315 63 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 63 I C 1.693 177.693 176.117 -0.194 0.000 1.117 63 I CA 1.427 62.674 61.300 -0.089 0.000 1.404 63 I CB -0.226 37.737 38.000 -0.061 0.000 1.071 63 I HN 0.055 nan 8.210 nan 0.000 0.419 64 Y N 0.422 120.696 120.300 -0.042 0.000 2.503 64 Y HA 0.233 4.783 4.550 -0.000 0.000 0.278 64 Y C 1.751 177.642 175.900 -0.015 0.000 1.111 64 Y CA 0.556 58.638 58.100 -0.030 0.000 1.270 64 Y CB 0.174 38.636 38.460 0.003 0.000 1.063 64 Y HN 0.240 nan 8.280 nan 0.000 0.548 65 G N 0.775 109.643 108.800 0.114 0.000 2.204 65 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 65 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 65 G C -0.593 174.394 174.900 0.145 0.000 1.062 65 G CA 0.095 45.245 45.100 0.083 0.000 0.798 65 G HN 0.108 nan 8.290 nan 0.000 0.496 66 V N 0.594 120.617 119.914 0.182 0.000 2.472 66 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 66 V C 0.826 177.031 176.094 0.185 0.000 1.037 66 V CA -1.121 61.324 62.300 0.242 0.000 0.908 66 V CB 1.641 33.700 31.823 0.393 0.000 0.985 66 V HN 0.265 nan 8.190 nan 0.000 0.454 67 L N 2.312 123.647 121.223 0.187 0.000 2.490 67 L HA 0.373 4.713 4.340 -0.000 0.000 0.245 67 L C 1.569 178.552 176.870 0.189 0.000 1.185 67 L CA 0.338 55.267 54.840 0.148 0.000 0.813 67 L CB 0.287 42.420 42.059 0.125 0.000 1.233 67 L HN 0.796 nan 8.230 nan 0.000 0.489 68 E N 0.025 120.315 120.200 0.150 0.000 2.007 68 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 68 E C 2.093 178.830 176.600 0.228 0.000 0.999 68 E CA 1.410 57.924 56.400 0.189 0.000 0.811 68 E CB 0.024 29.796 29.700 0.120 0.000 0.762 68 E HN 0.307 nan 8.360 nan 0.000 0.450 69 R N 0.308 120.893 120.500 0.141 0.000 2.134 69 R HA -0.230 4.110 4.340 -0.000 0.000 0.248 69 R C 2.464 178.827 176.300 0.106 0.000 1.143 69 R CA 2.040 58.203 56.100 0.105 0.000 0.957 69 R CB -0.788 29.547 30.300 0.059 0.000 0.867 69 R HN 0.466 nan 8.270 nan 0.000 0.441 70 Q N -0.985 118.882 119.800 0.111 0.000 2.084 70 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 70 Q C 2.000 178.048 176.000 0.081 0.000 0.978 70 Q CA 1.605 57.422 55.803 0.023 0.000 0.844 70 Q CB -0.141 28.653 28.738 0.093 0.000 0.898 70 Q HN 0.269 nan 8.270 nan 0.000 0.426 71 F N 0.509 120.572 119.950 0.190 0.000 2.146 71 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 71 F C 2.375 178.350 175.800 0.292 0.000 1.096 71 F CA 1.266 59.452 58.000 0.311 0.000 1.275 71 F CB -0.037 39.099 39.000 0.226 0.000 1.008 71 F HN -0.021 nan 8.300 nan 0.000 0.480 72 R N 1.189 121.974 120.500 0.476 0.000 2.154 72 R HA -0.286 4.054 4.340 -0.000 0.000 0.236 72 R C 1.856 178.312 176.300 0.260 0.000 1.121 72 R CA 2.548 58.928 56.100 0.468 0.000 0.915 72 R CB -1.314 29.139 30.300 0.254 0.000 0.856 72 R HN 0.303 nan 8.270 nan 0.000 0.431 73 N N -1.149 117.608 118.700 0.095 0.000 2.091 73 N HA -0.216 4.523 4.740 -0.000 0.000 0.193 73 N C 1.608 177.081 175.510 -0.061 0.000 1.021 73 N CA 1.855 54.891 53.050 -0.023 0.000 0.862 73 N CB -0.501 37.899 38.487 -0.145 0.000 1.018 73 N HN 0.276 nan 8.380 nan 0.000 0.429 74 Y N -0.315 119.935 120.300 -0.083 0.000 2.114 74 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 74 Y C 2.298 178.056 175.900 -0.235 0.000 1.165 74 Y CA 1.318 59.290 58.100 -0.212 0.000 1.148 74 Y CB -1.026 37.212 38.460 -0.370 0.000 0.972 74 Y HN 0.213 nan 8.280 nan 0.000 0.504 75 Y N 0.773 120.952 120.300 -0.202 0.000 2.145 75 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 75 Y C 2.540 178.413 175.900 -0.045 0.000 1.145 75 Y CA 2.064 60.051 58.100 -0.189 0.000 1.148 75 Y CB -0.478 37.854 38.460 -0.214 0.000 0.981 75 Y HN 0.007 nan 8.280 nan 0.000 0.507 76 K N -0.105 120.416 120.400 0.203 0.000 2.089 76 K HA -0.319 4.001 4.320 -0.000 0.000 0.210 76 K C 2.087 178.648 176.600 -0.065 0.000 1.048 76 K CA 2.050 58.398 56.287 0.101 0.000 0.926 76 K CB -0.203 32.357 32.500 0.100 0.000 0.714 76 K HN 0.319 nan 8.250 nan 0.000 0.448 77 E N 0.203 120.358 120.200 -0.075 0.000 2.006 77 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 77 E C 1.710 178.217 176.600 -0.155 0.000 0.993 77 E CA 1.683 58.029 56.400 -0.089 0.000 0.808 77 E CB -0.499 29.175 29.700 -0.043 0.000 0.764 77 E HN 0.314 nan 8.360 nan 0.000 0.449 78 A N 1.143 123.839 122.820 -0.207 0.000 2.023 78 A HA -0.282 4.038 4.320 -0.000 0.000 0.223 78 A C 2.399 179.791 177.584 -0.320 0.000 1.180 78 A CA 2.761 54.637 52.037 -0.267 0.000 0.659 78 A CB -1.267 17.534 19.000 -0.332 0.000 0.817 78 A HN 0.415 nan 8.150 nan 0.000 0.466 79 A N 0.096 122.659 122.820 -0.429 0.000 1.859 79 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 79 A C 2.053 179.528 177.584 -0.182 0.000 1.198 79 A CA 1.838 53.657 52.037 -0.363 0.000 0.629 79 A CB -0.517 18.308 19.000 -0.290 0.000 0.830 79 A HN 0.718 nan 8.150 nan 0.000 0.446 80 R N -1.568 118.853 120.500 -0.132 0.000 0.578 80 R HA 0.420 4.760 4.340 -0.000 0.000 0.048 80 R C 0.442 176.691 176.300 -0.085 0.000 0.480 80 R CA 0.242 56.291 56.100 -0.084 0.000 2.166 80 R CB -0.823 29.440 30.300 -0.063 0.000 0.498 80 R HN 0.354 nan 8.270 nan 0.000 0.803 81 L N 1.565 122.747 121.223 -0.068 0.000 3.781 81 L HA -0.367 3.973 4.340 -0.000 0.000 0.426 81 L C 0.307 177.142 176.870 -0.059 0.000 1.197 81 L CA 0.277 55.079 54.840 -0.063 0.000 0.907 81 L CB -1.261 40.752 42.059 -0.077 0.000 1.812 81 L HN 0.641 nan 8.230 nan 0.000 0.956 82 K N -2.071 118.299 120.400 -0.050 0.000 10.993 82 K HA -0.292 4.028 4.320 -0.000 0.000 0.522 82 K C 1.280 177.852 176.600 -0.046 0.000 0.423 82 K CA 2.182 58.444 56.287 -0.042 0.000 1.865 82 K CB -1.795 30.685 32.500 -0.034 0.000 0.806 82 K HN 0.648 nan 8.250 nan 0.000 1.239 83 G N 1.096 109.867 108.800 -0.049 0.000 2.504 83 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.291 83 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.291 83 G C 0.092 174.959 174.900 -0.055 0.000 1.345 83 G CA 0.417 45.488 45.100 -0.049 0.000 1.090 83 G HN 0.589 nan 8.290 nan 0.000 0.591 84 N N -0.935 117.734 118.700 -0.051 0.000 2.417 84 N HA 0.043 4.783 4.740 -0.000 0.000 0.272 84 N C 1.652 177.121 175.510 -0.068 0.000 1.304 84 N CA 0.445 53.466 53.050 -0.049 0.000 0.906 84 N CB 0.421 38.883 38.487 -0.041 0.000 1.135 84 N HN 0.327 nan 8.380 nan 0.000 0.483 85 T N 2.490 117.000 114.554 -0.074 0.000 2.699 85 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 85 T C 1.778 176.412 174.700 -0.110 0.000 1.036 85 T CA 1.551 63.577 62.100 -0.122 0.000 1.147 85 T CB -0.564 68.223 68.868 -0.135 0.000 0.862 85 T HN 0.769 nan 8.240 nan 0.000 0.446 86 G N 1.437 110.208 108.800 -0.049 0.000 2.480 86 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 86 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 86 G C 1.425 176.286 174.900 -0.065 0.000 1.200 86 G CA 0.913 45.997 45.100 -0.027 0.000 0.782 86 G HN 0.541 nan 8.290 nan 0.000 0.554 87 E N 0.754 120.915 120.200 -0.066 0.000 2.049 87 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 87 E C 2.527 179.056 176.600 -0.119 0.000 1.007 87 E CA 1.064 57.411 56.400 -0.088 0.000 0.809 87 E CB -0.274 29.378 29.700 -0.079 0.000 0.749 87 E HN 0.235 nan 8.360 nan 0.000 0.450 88 N N 1.070 119.699 118.700 -0.119 0.000 2.103 88 N HA -0.246 4.494 4.740 -0.000 0.000 0.200 88 N C 1.773 177.180 175.510 -0.172 0.000 1.016 88 N CA 1.206 54.175 53.050 -0.136 0.000 0.890 88 N CB -0.842 37.558 38.487 -0.145 0.000 1.075 88 N HN 0.074 nan 8.380 nan 0.000 0.506 89 L N 0.868 121.973 121.223 -0.198 0.000 1.978 89 L HA -0.170 4.170 4.340 -0.000 0.000 0.218 89 L C 2.101 178.793 176.870 -0.296 0.000 1.075 89 L CA 1.615 56.298 54.840 -0.260 0.000 0.767 89 L CB -0.974 40.939 42.059 -0.243 0.000 0.890 89 L HN 0.205 nan 8.230 nan 0.000 0.434 90 L N -0.454 120.633 121.223 -0.227 0.000 1.978 90 L HA -0.283 4.057 4.340 -0.000 0.000 0.218 90 L C 2.771 179.486 176.870 -0.258 0.000 1.075 90 L CA 2.337 57.036 54.840 -0.235 0.000 0.767 90 L CB -2.025 39.947 42.059 -0.146 0.000 0.890 90 L HN 0.499 nan 8.230 nan 0.000 0.434 91 A N 0.017 122.713 122.820 -0.206 0.000 1.881 91 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 91 A C 2.320 179.797 177.584 -0.178 0.000 1.215 91 A CA 2.273 54.204 52.037 -0.176 0.000 0.648 91 A CB -0.952 17.967 19.000 -0.135 0.000 0.832 91 A HN 0.468 nan 8.150 nan 0.000 0.455 92 L N -0.969 120.124 121.223 -0.217 0.000 2.013 92 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 92 L C 2.706 179.334 176.870 -0.404 0.000 1.073 92 L CA 1.514 56.206 54.840 -0.246 0.000 0.753 92 L CB -0.922 41.001 42.059 -0.226 0.000 0.890 92 L HN 0.401 nan 8.230 nan 0.000 0.432 93 L N -0.079 120.794 121.223 -0.583 0.000 1.990 93 L HA -0.237 4.102 4.340 -0.000 0.000 0.213 93 L C 2.417 179.109 176.870 -0.297 0.000 1.072 93 L CA 1.421 55.839 54.840 -0.703 0.000 0.755 93 L CB -0.423 40.938 42.059 -1.163 0.000 0.889 93 L HN 0.239 nan 8.230 nan 0.000 0.432 94 E N 0.009 120.113 120.200 -0.159 0.000 2.512 94 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 94 E C 1.390 178.060 176.600 0.117 0.000 1.083 94 E CA 0.593 57.062 56.400 0.114 0.000 0.873 94 E CB 0.048 29.777 29.700 0.048 0.000 0.897 94 E HN 0.344 nan 8.360 nan 0.000 0.514 95 G N -0.209 108.585 108.800 -0.009 0.000 3.324 95 G HA2 0.065 4.025 3.960 -0.000 0.000 0.251 95 G HA3 0.065 4.025 3.960 -0.000 0.000 0.251 95 G C 0.056 174.899 174.900 -0.095 0.000 1.072 95 G CA -0.512 44.537 45.100 -0.085 0.000 0.787 95 G HN -0.000 nan 8.290 nan 0.000 0.537 96 R N 0.407 120.901 120.500 -0.009 0.000 2.438 96 R HA 0.223 4.563 4.340 -0.000 0.000 0.287 96 R C 1.099 177.447 176.300 0.080 0.000 1.077 96 R CA -0.745 55.388 56.100 0.055 0.000 1.034 96 R CB 1.436 31.790 30.300 0.090 0.000 0.993 96 R HN 0.084 nan 8.270 nan 0.000 0.459 97 L N 3.816 125.115 121.223 0.126 0.000 1.978 97 L HA -0.287 4.053 4.340 -0.000 0.000 0.218 97 L C 1.610 178.541 176.870 0.103 0.000 1.075 97 L CA 2.561 57.469 54.840 0.113 0.000 0.767 97 L CB -0.851 41.288 42.059 0.133 0.000 0.890 97 L HN 0.819 nan 8.230 nan 0.000 0.434 98 D N -1.491 118.980 120.400 0.117 0.000 2.149 98 D HA -0.296 4.344 4.640 -0.000 0.000 0.194 98 D C 1.861 178.237 176.300 0.126 0.000 1.001 98 D CA 1.734 55.802 54.000 0.113 0.000 0.849 98 D CB -0.738 40.125 40.800 0.106 0.000 0.939 98 D HN 0.554 nan 8.370 nan 0.000 0.449 99 N N -0.067 118.719 118.700 0.142 0.000 2.142 99 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 99 N C 1.603 177.240 175.510 0.212 0.000 1.023 99 N CA 1.718 54.878 53.050 0.184 0.000 0.852 99 N CB -0.137 38.499 38.487 0.248 0.000 0.998 99 N HN 0.176 nan 8.380 nan 0.000 0.424 100 V N -0.024 119.980 119.914 0.151 0.000 2.237 100 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 100 V C 2.366 178.469 176.094 0.014 0.000 1.046 100 V CA 1.582 63.949 62.300 0.112 0.000 1.007 100 V CB -0.826 31.029 31.823 0.054 0.000 0.638 100 V HN 0.195 nan 8.190 nan 0.000 0.445 101 V N -0.614 119.317 119.914 0.029 0.000 2.363 101 V HA -0.360 3.760 4.120 -0.000 0.000 0.254 101 V C 2.147 178.194 176.094 -0.078 0.000 1.074 101 V CA 2.886 65.178 62.300 -0.014 0.000 1.069 101 V CB -0.756 31.144 31.823 0.129 0.000 0.659 101 V HN 0.725 nan 8.190 nan 0.000 0.455 102 Y N 1.005 121.254 120.300 -0.085 0.000 2.109 102 Y HA -0.116 4.434 4.550 -0.000 0.000 0.281 102 Y C 2.699 178.510 175.900 -0.150 0.000 1.113 102 Y CA 1.462 59.507 58.100 -0.093 0.000 1.098 102 Y CB -0.432 37.996 38.460 -0.054 0.000 0.996 102 Y HN -0.041 nan 8.280 nan 0.000 0.485 103 R N 0.340 120.754 120.500 -0.143 0.000 2.276 103 R HA -0.225 4.115 4.340 -0.000 0.000 0.243 103 R C 1.851 177.921 176.300 -0.383 0.000 1.161 103 R CA 1.665 57.599 56.100 -0.277 0.000 1.007 103 R CB -0.806 29.515 30.300 0.034 0.000 0.867 103 R HN 0.526 nan 8.270 nan 0.000 0.472 104 M N -0.994 118.362 119.600 -0.406 0.000 2.475 104 M HA 0.108 4.588 4.480 -0.000 0.000 0.261 104 M C 0.648 176.479 176.300 -0.783 0.000 1.177 104 M CA 0.579 55.550 55.300 -0.548 0.000 0.979 104 M CB 0.649 32.916 32.600 -0.555 0.000 1.482 104 M HN 0.277 nan 8.290 nan 0.000 0.484 105 G N 0.492 108.947 108.800 -0.576 0.000 2.659 105 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.212 105 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.212 105 G C -0.063 174.757 174.900 -0.133 0.000 1.226 105 G CA -0.034 44.850 45.100 -0.359 0.000 0.739 105 G HN 0.392 nan 8.290 nan 0.000 0.528 106 F N 2.321 122.235 119.950 -0.059 0.000 2.589 106 F HA 0.469 4.996 4.527 -0.000 0.000 0.352 106 F C 1.390 177.190 175.800 -0.001 0.000 1.168 106 F CA -0.092 57.893 58.000 -0.025 0.000 1.353 106 F CB -0.636 38.358 39.000 -0.010 0.000 1.116 106 F HN 1.666 nan 8.300 nan 0.000 0.608 107 G N 0.490 109.408 108.800 0.195 0.000 3.284 107 G HA2 0.175 4.134 3.960 -0.000 0.000 0.665 107 G HA3 0.175 4.134 3.960 -0.000 0.000 0.665 107 G C 0.505 175.495 174.900 0.150 0.000 0.894 107 G CA -0.338 44.851 45.100 0.149 0.000 0.838 107 G HN 1.332 nan 8.290 nan 0.000 0.501 108 A N 2.197 125.100 122.820 0.138 0.000 2.016 108 A HA 0.493 4.813 4.320 -0.000 0.000 0.217 108 A C 1.523 179.282 177.584 0.292 0.000 1.162 108 A CA 2.218 54.347 52.037 0.154 0.000 0.662 108 A CB 0.262 19.323 19.000 0.102 0.000 0.812 108 A HN 1.365 nan 8.150 nan 0.000 0.450 109 T N -1.674 113.024 114.554 0.240 0.000 2.906 109 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 109 T C 0.819 175.527 174.700 0.014 0.000 1.061 109 T CA -0.750 61.424 62.100 0.124 0.000 1.000 109 T CB 1.724 70.612 68.868 0.033 0.000 1.103 109 T HN 0.260 nan 8.240 nan 0.000 0.486 110 R N 1.093 121.373 120.500 -0.368 0.000 2.103 110 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 110 R C 2.460 178.719 176.300 -0.069 0.000 1.142 110 R CA 1.634 57.566 56.100 -0.280 0.000 0.960 110 R CB -0.609 29.435 30.300 -0.427 0.000 0.858 110 R HN 0.714 nan 8.270 nan 0.000 0.439 111 A N 1.125 123.908 122.820 -0.061 0.000 1.883 111 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 111 A C 2.075 179.668 177.584 0.016 0.000 1.186 111 A CA 1.709 53.743 52.037 -0.004 0.000 0.624 111 A CB -0.479 18.522 19.000 0.001 0.000 0.822 111 A HN 0.433 nan 8.150 nan 0.000 0.444 112 E N -0.403 119.813 120.200 0.027 0.000 2.031 112 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 112 E C 2.244 178.871 176.600 0.045 0.000 0.994 112 E CA 0.999 57.418 56.400 0.032 0.000 0.800 112 E CB -0.295 29.438 29.700 0.055 0.000 0.752 112 E HN 0.527 nan 8.360 nan 0.000 0.447 113 A N 1.572 124.446 122.820 0.090 0.000 1.884 113 A HA -0.320 3.999 4.320 -0.000 0.000 0.219 113 A C 2.169 179.800 177.584 0.080 0.000 1.197 113 A CA 2.158 54.262 52.037 0.113 0.000 0.637 113 A CB -0.802 18.291 19.000 0.154 0.000 0.827 113 A HN 0.288 nan 8.150 nan 0.000 0.450 114 R N -0.668 119.870 120.500 0.063 0.000 2.097 114 R HA -0.257 4.083 4.340 -0.000 0.000 0.236 114 R C 2.525 178.857 176.300 0.054 0.000 1.135 114 R CA 2.227 58.366 56.100 0.065 0.000 0.934 114 R CB -0.459 29.878 30.300 0.063 0.000 0.846 114 R HN 0.741 nan 8.270 nan 0.000 0.431 115 Q N 0.043 119.847 119.800 0.008 0.000 2.077 115 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 115 Q C 2.157 178.105 176.000 -0.086 0.000 0.989 115 Q CA 1.773 57.527 55.803 -0.081 0.000 0.853 115 Q CB -0.100 28.496 28.738 -0.238 0.000 0.907 115 Q HN 0.426 nan 8.270 nan 0.000 0.418 116 L N 0.150 121.344 121.223 -0.047 0.000 1.997 116 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 116 L C 2.504 179.410 176.870 0.060 0.000 1.074 116 L CA 1.602 56.446 54.840 0.007 0.000 0.763 116 L CB -1.047 41.044 42.059 0.053 0.000 0.890 116 L HN 0.261 nan 8.230 nan 0.000 0.434 117 V N -0.841 119.116 119.914 0.072 0.000 2.237 117 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 117 V C 2.765 178.915 176.094 0.094 0.000 1.046 117 V CA 1.907 64.251 62.300 0.073 0.000 1.007 117 V CB -0.505 31.362 31.823 0.073 0.000 0.638 117 V HN 0.522 nan 8.190 nan 0.000 0.445 118 S N -0.213 115.563 115.700 0.126 0.000 2.369 118 S HA -0.306 4.164 4.470 -0.000 0.000 0.225 118 S C 1.745 176.471 174.600 0.211 0.000 1.043 118 S CA 2.166 60.470 58.200 0.172 0.000 1.074 118 S CB -0.557 62.782 63.200 0.231 0.000 0.962 118 S HN 0.757 nan 8.310 nan 0.000 0.433 119 H N 1.876 120.961 119.070 0.025 0.000 2.606 119 H HA 0.257 4.813 4.556 -0.000 0.000 0.283 119 H C 0.580 175.914 175.328 0.009 0.000 1.084 119 H CA 0.560 56.618 56.048 0.018 0.000 1.191 119 H CB -0.738 29.035 29.762 0.018 0.000 1.289 119 H HN 0.506 nan 8.280 nan 0.000 0.628 120 K N -1.421 119.042 120.400 0.104 0.000 3.077 120 K HA -0.256 4.064 4.320 -0.000 0.000 0.264 120 K C 0.947 177.572 176.600 0.042 0.000 1.008 120 K CA 0.415 56.730 56.287 0.047 0.000 0.740 120 K CB -1.505 31.007 32.500 0.021 0.000 1.273 120 K HN 0.463 nan 8.250 nan 0.000 0.477 121 A N 0.162 123.015 122.820 0.055 0.000 1.956 121 A HA 0.111 4.431 4.320 -0.000 0.000 0.212 121 A C 0.868 178.453 177.584 0.001 0.000 1.188 121 A CA 0.369 52.422 52.037 0.027 0.000 0.675 121 A CB 0.271 19.289 19.000 0.031 0.000 0.845 121 A HN 0.250 nan 8.150 nan 0.000 0.455 122 I N 0.371 120.949 120.570 0.014 0.000 2.612 122 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 122 I C 0.083 176.185 176.117 -0.026 0.000 1.011 122 I CA 0.027 61.332 61.300 0.009 0.000 1.326 122 I CB 0.630 38.659 38.000 0.049 0.000 1.427 122 I HN 0.267 nan 8.210 nan 0.000 0.537 123 M N 3.994 123.577 119.600 -0.029 0.000 2.518 123 M HA 0.448 4.927 4.480 -0.000 0.000 0.300 123 M C -1.018 175.248 176.300 -0.057 0.000 1.175 123 M CA -0.858 54.411 55.300 -0.052 0.000 0.890 123 M CB 2.848 35.428 32.600 -0.032 0.000 1.710 123 M HN 0.104 nan 8.290 nan 0.000 0.453 124 V N 2.500 122.354 119.914 -0.100 0.000 2.293 124 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 124 V C 0.539 176.632 176.094 -0.003 0.000 1.021 124 V CA -0.316 61.937 62.300 -0.078 0.000 0.815 124 V CB 0.544 32.240 31.823 -0.212 0.000 1.025 124 V HN 1.105 nan 8.190 nan 0.000 0.448 125 N N 3.825 122.544 118.700 0.031 0.000 2.716 125 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 125 N C 0.900 176.431 175.510 0.034 0.000 1.033 125 N CA 0.794 53.872 53.050 0.047 0.000 0.727 125 N CB -0.582 37.949 38.487 0.073 0.000 0.950 125 N HN 1.105 nan 8.380 nan 0.000 0.541 126 G N -0.681 108.129 108.800 0.017 0.000 3.432 126 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.188 126 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.188 126 G C -0.216 174.685 174.900 0.002 0.000 2.301 126 G CA -0.117 44.991 45.100 0.013 0.000 1.337 126 G HN 0.354 nan 8.290 nan 0.000 0.406 127 R N -0.112 120.386 120.500 -0.003 0.000 2.782 127 R HA 0.698 5.038 4.340 -0.000 0.000 0.258 127 R C -0.100 176.178 176.300 -0.037 0.000 1.055 127 R CA -0.202 55.891 56.100 -0.011 0.000 1.065 127 R CB 2.009 32.310 30.300 0.001 0.000 1.172 127 R HN 0.514 nan 8.270 nan 0.000 0.510 128 V N 2.359 122.253 119.914 -0.033 0.000 2.508 128 V HA 0.336 4.455 4.120 -0.000 0.000 0.281 128 V C -0.836 175.217 176.094 -0.070 0.000 1.041 128 V CA 0.025 62.297 62.300 -0.046 0.000 1.016 128 V CB 0.867 32.676 31.823 -0.023 0.000 0.984 128 V HN 0.388 nan 8.190 nan 0.000 0.478 129 V N 7.753 127.592 119.914 -0.125 0.000 2.604 129 V HA 0.512 4.632 4.120 -0.000 0.000 0.305 129 V C 0.435 176.471 176.094 -0.096 0.000 1.043 129 V CA -0.337 61.861 62.300 -0.169 0.000 0.888 129 V CB 1.902 33.426 31.823 -0.499 0.000 0.995 129 V HN 0.976 nan 8.190 nan 0.000 0.429 130 N N 2.939 121.625 118.700 -0.023 0.000 2.159 130 N HA 0.069 4.809 4.740 -0.000 0.000 0.217 130 N C -0.098 175.449 175.510 0.061 0.000 1.223 130 N CA -0.227 52.838 53.050 0.025 0.000 0.896 130 N CB 0.633 39.142 38.487 0.037 0.000 1.064 130 N HN 0.433 nan 8.380 nan 0.000 0.518 131 I N 2.299 122.920 120.570 0.085 0.000 2.436 131 I HA 0.162 4.332 4.170 -0.000 0.000 0.289 131 I C 1.813 178.022 176.117 0.154 0.000 1.083 131 I CA -0.452 60.927 61.300 0.132 0.000 1.372 131 I CB 0.123 38.233 38.000 0.183 0.000 1.408 131 I HN 0.047 nan 8.210 nan 0.000 0.516 132 A N 5.792 128.692 122.820 0.133 0.000 1.892 132 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 132 A C 2.086 179.773 177.584 0.172 0.000 1.188 132 A CA 2.223 54.343 52.037 0.139 0.000 0.631 132 A CB -0.691 18.384 19.000 0.126 0.000 0.822 132 A HN 0.791 nan 8.150 nan 0.000 0.447 133 S N -1.969 113.837 115.700 0.176 0.000 2.660 133 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 133 S C 0.462 175.172 174.600 0.183 0.000 0.966 133 S CA -0.149 58.167 58.200 0.195 0.000 0.940 133 S CB -0.893 62.413 63.200 0.178 0.000 0.773 133 S HN 0.447 nan 8.310 nan 0.000 0.535 134 Y N 2.950 123.287 120.300 0.061 0.000 2.805 134 Y HA 0.116 4.665 4.550 -0.000 0.000 0.331 134 Y C 0.602 176.507 175.900 0.010 0.000 1.241 134 Y CA -0.065 58.055 58.100 0.033 0.000 1.546 134 Y CB 0.293 38.767 38.460 0.023 0.000 1.248 134 Y HN 0.213 nan 8.280 nan 0.000 0.559 135 Q N 5.154 124.757 119.800 -0.328 0.000 2.323 135 Q HA 0.306 4.646 4.340 -0.000 0.000 0.257 135 Q C -1.225 174.630 176.000 -0.241 0.000 1.022 135 Q CA -0.202 55.463 55.803 -0.231 0.000 0.919 135 Q CB 0.277 28.887 28.738 -0.212 0.000 1.220 135 Q HN 0.578 nan 8.270 nan 0.000 0.427 136 V N 3.713 123.547 119.914 -0.132 0.000 2.732 136 V HA 0.468 4.588 4.120 -0.000 0.000 0.297 136 V C 0.135 176.061 176.094 -0.279 0.000 1.060 136 V CA -0.162 62.023 62.300 -0.192 0.000 1.038 136 V CB 1.290 32.806 31.823 -0.511 0.000 1.003 136 V HN 0.958 nan 8.190 nan 0.000 0.481 137 S N 4.610 120.299 115.700 -0.018 0.000 2.638 137 S HA 0.669 5.139 4.470 -0.000 0.000 0.302 137 S C -2.942 171.965 174.600 0.511 0.000 1.096 137 S CA -1.781 56.541 58.200 0.203 0.000 0.953 137 S CB 1.916 65.190 63.200 0.124 0.000 1.107 137 S HN 0.598 nan 8.310 nan 0.000 0.503 138 P HA 0.164 nan 4.420 nan 0.000 0.267 138 P C -0.185 177.239 177.300 0.207 0.000 1.200 138 P CA 0.317 63.585 63.100 0.280 0.000 0.772 138 P CB 0.089 31.867 31.700 0.129 0.000 0.855 139 N N -1.463 117.326 118.700 0.149 0.000 2.900 139 N HA -0.159 4.581 4.740 -0.000 0.000 0.240 139 N C -0.037 175.560 175.510 0.145 0.000 0.953 139 N CA 1.335 54.453 53.050 0.114 0.000 0.950 139 N CB -1.723 36.813 38.487 0.082 0.000 1.102 139 N HN 0.537 nan 8.380 nan 0.000 0.593 140 D N 0.918 121.448 120.400 0.217 0.000 2.308 140 D HA 0.335 4.975 4.640 -0.000 0.000 0.251 140 D C 0.241 176.654 176.300 0.189 0.000 1.127 140 D CA -0.059 54.056 54.000 0.191 0.000 0.876 140 D CB 1.277 42.201 40.800 0.207 0.000 1.176 140 D HN -0.121 nan 8.370 nan 0.000 0.446 141 V N 2.604 122.598 119.914 0.133 0.000 2.863 141 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 141 V C 0.193 176.355 176.094 0.113 0.000 1.061 141 V CA -0.662 61.710 62.300 0.120 0.000 1.024 141 V CB 1.943 33.818 31.823 0.087 0.000 1.049 141 V HN 0.346 nan 8.190 nan 0.000 0.471 142 V N 3.144 123.136 119.914 0.131 0.000 2.577 142 V HA 0.702 4.822 4.120 -0.000 0.000 0.294 142 V C -0.343 175.877 176.094 0.210 0.000 1.052 142 V CA 0.197 62.578 62.300 0.135 0.000 0.891 142 V CB 1.797 33.701 31.823 0.134 0.000 1.017 142 V HN 1.114 nan 8.190 nan 0.000 0.436 143 S N 6.868 122.639 115.700 0.118 0.000 2.689 143 S HA 0.760 5.229 4.470 -0.000 0.000 0.306 143 S C -0.274 174.281 174.600 -0.075 0.000 1.104 143 S CA -0.987 57.235 58.200 0.037 0.000 0.973 143 S CB 1.867 65.058 63.200 -0.014 0.000 1.121 143 S HN 0.759 nan 8.310 nan 0.000 0.523 144 I N 1.557 121.941 120.570 -0.311 0.000 2.519 144 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 144 I C 0.937 176.962 176.117 -0.154 0.000 1.047 144 I CA -0.626 60.503 61.300 -0.285 0.000 1.381 144 I CB 0.789 38.512 38.000 -0.461 0.000 1.417 144 I HN 0.713 nan 8.210 nan 0.000 0.540 145 R N 4.173 124.617 120.500 -0.095 0.000 2.811 145 R HA -0.058 4.282 4.340 -0.000 0.000 0.265 145 R C 1.157 177.416 176.300 -0.067 0.000 1.026 145 R CA 0.242 56.306 56.100 -0.061 0.000 1.142 145 R CB 0.510 30.789 30.300 -0.036 0.000 1.027 145 R HN 0.515 nan 8.270 nan 0.000 0.465 146 E N 3.169 123.340 120.200 -0.049 0.000 2.031 146 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 146 E C 1.078 177.653 176.600 -0.041 0.000 0.994 146 E CA 1.891 58.264 56.400 -0.046 0.000 0.800 146 E CB -0.341 29.339 29.700 -0.032 0.000 0.752 146 E HN 0.642 nan 8.360 nan 0.000 0.447 147 K N 0.446 120.828 120.400 -0.030 0.000 2.569 147 K HA 0.307 4.627 4.320 -0.000 0.000 0.193 147 K C 1.192 177.777 176.600 -0.024 0.000 1.026 147 K CA 0.853 57.126 56.287 -0.023 0.000 1.093 147 K CB 0.182 32.674 32.500 -0.014 0.000 0.849 147 K HN 0.092 nan 8.250 nan 0.000 0.509 148 A N 0.931 123.729 122.820 -0.038 0.000 2.358 148 A HA 0.151 4.471 4.320 -0.000 0.000 0.223 148 A C 1.326 178.871 177.584 -0.065 0.000 1.218 148 A CA -0.378 51.635 52.037 -0.040 0.000 0.942 148 A CB 0.066 19.043 19.000 -0.038 0.000 1.005 148 A HN 0.200 nan 8.150 nan 0.000 0.514 149 K N 0.667 121.019 120.400 -0.080 0.000 2.281 149 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 149 K C 0.862 177.425 176.600 -0.062 0.000 1.046 149 K CA 0.911 57.141 56.287 -0.095 0.000 0.938 149 K CB -0.009 32.437 32.500 -0.091 0.000 0.737 149 K HN 0.127 nan 8.250 nan 0.000 0.458 150 K N 1.200 121.574 120.400 -0.043 0.000 2.555 150 K HA -0.051 4.269 4.320 -0.000 0.000 0.193 150 K C 0.414 177.001 176.600 -0.022 0.000 1.032 150 K CA 0.477 56.748 56.287 -0.028 0.000 1.004 150 K CB -0.095 32.393 32.500 -0.020 0.000 0.804 150 K HN 0.220 nan 8.250 nan 0.000 0.496 151 Q N 1.420 121.204 119.800 -0.028 0.000 2.359 151 Q HA -0.009 4.331 4.340 -0.000 0.000 0.249 151 Q C 0.844 176.837 176.000 -0.012 0.000 1.181 151 Q CA -0.191 55.601 55.803 -0.017 0.000 0.897 151 Q CB 0.398 29.124 28.738 -0.020 0.000 1.424 151 Q HN 0.261 nan 8.270 nan 0.000 0.478 152 S N 3.112 118.808 115.700 -0.006 0.000 2.409 152 S HA -0.397 4.073 4.470 -0.000 0.000 0.237 152 S C 1.731 176.333 174.600 0.003 0.000 1.060 152 S CA 1.725 59.924 58.200 -0.002 0.000 1.052 152 S CB -0.355 62.846 63.200 0.001 0.000 0.871 152 S HN 0.793 nan 8.310 nan 0.000 0.465 153 R N 0.961 121.464 120.500 0.005 0.000 2.080 153 R HA -0.070 4.270 4.340 -0.000 0.000 0.236 153 R C 2.394 178.707 176.300 0.022 0.000 1.137 153 R CA 1.911 58.018 56.100 0.012 0.000 0.943 153 R CB -0.865 29.440 30.300 0.008 0.000 0.846 153 R HN 0.420 nan 8.270 nan 0.000 0.431 154 V N 1.497 121.423 119.914 0.019 0.000 2.453 154 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 154 V C 2.004 178.123 176.094 0.041 0.000 1.048 154 V CA 1.638 63.962 62.300 0.041 0.000 1.049 154 V CB -0.341 31.493 31.823 0.018 0.000 0.672 154 V HN 0.371 nan 8.190 nan 0.000 0.457 155 K N 0.397 120.805 120.400 0.013 0.000 2.113 155 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 155 K C 2.154 178.768 176.600 0.023 0.000 1.047 155 K CA 1.648 57.942 56.287 0.012 0.000 0.928 155 K CB -0.443 32.057 32.500 -0.000 0.000 0.716 155 K HN 0.606 nan 8.250 nan 0.000 0.446 156 A N 1.151 123.985 122.820 0.023 0.000 2.016 156 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 156 A C 2.320 179.921 177.584 0.029 0.000 1.162 156 A CA 1.311 53.361 52.037 0.023 0.000 0.662 156 A CB -0.334 18.679 19.000 0.021 0.000 0.812 156 A HN 0.304 nan 8.150 nan 0.000 0.450 157 A N 0.180 123.026 122.820 0.044 0.000 1.883 157 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 157 A C 2.024 179.619 177.584 0.019 0.000 1.186 157 A CA 1.713 53.777 52.037 0.045 0.000 0.624 157 A CB -0.633 18.418 19.000 0.085 0.000 0.822 157 A HN 0.444 nan 8.150 nan 0.000 0.444 158 L N -0.211 121.039 121.223 0.044 0.000 2.083 158 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 158 L C 2.476 179.342 176.870 -0.005 0.000 1.083 158 L CA 1.859 56.712 54.840 0.022 0.000 0.752 158 L CB -0.677 41.422 42.059 0.065 0.000 0.899 158 L HN 0.545 nan 8.230 nan 0.000 0.433 159 E N 0.703 120.906 120.200 0.005 0.000 2.021 159 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 159 E C 2.203 178.797 176.600 -0.010 0.000 1.015 159 E CA 1.609 58.008 56.400 -0.002 0.000 0.824 159 E CB -0.102 29.601 29.700 0.005 0.000 0.762 159 E HN 0.311 nan 8.360 nan 0.000 0.454 160 L N 0.550 121.769 121.223 -0.006 0.000 2.129 160 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 160 L C 2.607 179.454 176.870 -0.038 0.000 1.087 160 L CA 1.725 56.560 54.840 -0.007 0.000 0.757 160 L CB -1.705 40.360 42.059 0.010 0.000 0.896 160 L HN 0.235 nan 8.230 nan 0.000 0.434 161 A N -0.142 122.637 122.820 -0.068 0.000 1.873 161 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 161 A C 2.168 179.698 177.584 -0.089 0.000 1.186 161 A CA 1.238 53.204 52.037 -0.118 0.000 0.616 161 A CB -0.394 18.517 19.000 -0.149 0.000 0.823 161 A HN 0.453 nan 8.150 nan 0.000 0.442 162 E N -0.789 119.376 120.200 -0.059 0.000 2.130 162 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 162 E C 1.794 178.371 176.600 -0.038 0.000 0.998 162 E CA 1.446 57.818 56.400 -0.046 0.000 0.806 162 E CB -0.119 29.564 29.700 -0.029 0.000 0.738 162 E HN 0.598 nan 8.360 nan 0.000 0.459 163 Q N 0.376 120.159 119.800 -0.029 0.000 2.387 163 Q HA 0.050 4.390 4.340 -0.000 0.000 0.211 163 Q C 0.429 176.422 176.000 -0.012 0.000 0.952 163 Q CA 0.373 56.168 55.803 -0.014 0.000 0.957 163 Q CB 0.136 28.873 28.738 -0.001 0.000 1.002 163 Q HN 0.072 nan 8.270 nan 0.000 0.502 164 R N -1.570 118.907 120.500 -0.038 0.000 2.769 164 R HA 0.216 4.556 4.340 -0.000 0.000 0.117 164 R C 0.771 177.041 176.300 -0.050 0.000 1.152 164 R CA 0.134 56.208 56.100 -0.044 0.000 0.887 164 R CB 0.124 30.366 30.300 -0.096 0.000 1.099 164 R HN 0.071 nan 8.270 nan 0.000 0.398 165 E N 0.782 120.932 120.200 -0.083 0.000 2.192 165 E HA 0.079 4.429 4.350 -0.000 0.000 0.196 165 E C -0.908 175.628 176.600 -0.106 0.000 0.922 165 E CA 0.543 56.898 56.400 -0.075 0.000 0.924 165 E CB 0.458 30.117 29.700 -0.068 0.000 0.911 165 E HN 0.329 nan 8.360 nan 0.000 0.478 166 K N 0.885 121.186 120.400 -0.165 0.000 4.657 166 K HA -0.037 4.282 4.320 -0.000 0.000 0.907 166 K C -2.638 173.800 176.600 -0.270 0.000 1.527 166 K CA 0.456 56.616 56.287 -0.212 0.000 1.438 166 K CB -0.725 31.683 32.500 -0.155 0.000 2.735 166 K HN 0.282 nan 8.250 nan 0.000 0.233 167 P HA -0.000 nan 4.420 nan 0.000 0.267 167 P C 0.455 177.350 177.300 -0.674 0.000 1.205 167 P CA 0.036 62.633 63.100 -0.838 0.000 0.765 167 P CB 1.076 31.881 31.700 -1.492 0.000 0.828 168 T N 0.694 115.036 114.554 -0.353 0.000 2.904 168 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 168 T C 1.074 175.714 174.700 -0.100 0.000 1.059 168 T CA 0.948 62.977 62.100 -0.118 0.000 1.137 168 T CB -0.568 68.343 68.868 0.072 0.000 0.879 168 T HN 0.665 nan 8.240 nan 0.000 0.467 169 W N 3.116 124.357 121.300 -0.098 0.000 3.434 169 W HA 0.537 5.197 4.660 -0.000 0.000 0.297 169 W C -0.678 175.714 176.519 -0.212 0.000 1.295 169 W CA -1.125 56.122 57.345 -0.165 0.000 1.731 169 W CB -0.974 28.370 29.460 -0.194 0.000 1.070 169 W HN 0.071 nan 8.180 nan 0.000 0.726 170 L N -0.840 120.126 121.223 -0.429 0.000 2.611 170 L HA 0.486 4.826 4.340 -0.000 0.000 0.260 170 L C -0.445 176.284 176.870 -0.236 0.000 0.924 170 L CA -1.846 52.814 54.840 -0.300 0.000 0.901 170 L CB 0.713 42.605 42.059 -0.279 0.000 1.369 170 L HN 0.166 nan 8.230 nan 0.000 0.415 171 E N 1.816 121.939 120.200 -0.129 0.000 2.280 171 E HA 0.805 5.155 4.350 -0.000 0.000 0.264 171 E C -0.980 175.577 176.600 -0.072 0.000 1.064 171 E CA -1.110 55.232 56.400 -0.096 0.000 0.900 171 E CB 2.709 32.377 29.700 -0.053 0.000 1.123 171 E HN 0.741 nan 8.360 nan 0.000 0.418 172 V N 1.457 121.338 119.914 -0.055 0.000 2.775 172 V HA 0.167 4.287 4.120 -0.000 0.000 0.295 172 V C -2.041 174.061 176.094 0.014 0.000 1.226 172 V CA -0.817 61.475 62.300 -0.013 0.000 0.934 172 V CB 1.948 33.731 31.823 -0.067 0.000 1.056 172 V HN 0.883 nan 8.190 nan 0.000 0.436 173 D N 5.696 126.126 120.400 0.050 0.000 2.468 173 D HA 0.534 5.174 4.640 -0.000 0.000 0.218 173 D C 1.101 177.438 176.300 0.062 0.000 1.155 173 D CA 0.411 54.434 54.000 0.039 0.000 0.924 173 D CB 1.523 42.341 40.800 0.029 0.000 1.029 173 D HN 0.811 nan 8.370 nan 0.000 0.515 174 A N 3.125 125.979 122.820 0.056 0.000 1.986 174 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 174 A C 2.048 179.654 177.584 0.037 0.000 1.171 174 A CA 1.833 53.913 52.037 0.073 0.000 0.640 174 A CB -0.662 18.363 19.000 0.043 0.000 0.811 174 A HN 0.589 nan 8.150 nan 0.000 0.451 175 G N -0.207 108.603 108.800 0.017 0.000 2.402 175 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 175 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 175 G C 1.571 176.464 174.900 -0.012 0.000 1.162 175 G CA 1.346 46.446 45.100 0.000 0.000 0.777 175 G HN 0.607 nan 8.290 nan 0.000 0.539 176 K N -0.096 120.300 120.400 -0.007 0.000 2.365 176 K HA 0.197 4.517 4.320 -0.000 0.000 0.197 176 K C 1.235 177.799 176.600 -0.059 0.000 1.042 176 K CA 0.146 56.420 56.287 -0.023 0.000 0.987 176 K CB -0.392 32.104 32.500 -0.007 0.000 0.779 176 K HN 0.215 nan 8.250 nan 0.000 0.484 177 M N 0.924 120.492 119.600 -0.054 0.000 2.427 177 M HA -0.229 4.251 4.480 -0.000 0.000 0.204 177 M C -0.927 175.246 176.300 -0.212 0.000 0.413 177 M CA 0.860 56.038 55.300 -0.203 0.000 0.507 177 M CB -1.293 31.101 32.600 -0.343 0.000 1.823 177 M HN 0.350 nan 8.290 nan 0.000 0.859 178 E N -0.694 119.550 120.200 0.072 0.000 2.308 178 E HA 0.771 5.121 4.350 -0.000 0.000 0.275 178 E C -0.345 176.392 176.600 0.228 0.000 0.890 178 E CA -0.293 56.189 56.400 0.137 0.000 0.754 178 E CB 2.323 32.053 29.700 0.050 0.000 1.207 178 E HN 0.329 nan 8.360 nan 0.000 0.426 179 G N 1.230 110.176 108.800 0.243 0.000 2.696 179 G HA2 0.512 4.472 3.960 -0.000 0.000 0.295 179 G HA3 0.512 4.472 3.960 -0.000 0.000 0.295 179 G C -1.203 173.768 174.900 0.119 0.000 1.398 179 G CA -0.499 44.688 45.100 0.145 0.000 0.920 179 G HN 0.337 nan 8.290 nan 0.000 0.492 180 T N 0.820 115.424 114.554 0.085 0.000 2.779 180 T HA 0.331 4.681 4.350 -0.000 0.000 0.280 180 T C -0.731 174.057 174.700 0.148 0.000 0.987 180 T CA -0.342 61.825 62.100 0.112 0.000 0.966 180 T CB 1.546 70.457 68.868 0.072 0.000 0.933 180 T HN 0.364 nan 8.240 nan 0.000 0.442 181 F N 4.309 124.293 119.950 0.057 0.000 2.556 181 F HA 0.237 4.764 4.527 0.000 0.000 0.344 181 F C 1.417 177.276 175.800 0.099 0.000 1.255 181 F CA -0.652 57.403 58.000 0.092 0.000 1.091 181 F CB -0.076 38.999 39.000 0.124 0.000 1.325 181 F HN 0.565 nan 8.300 nan 0.000 0.627 182 K N 4.064 124.352 120.400 -0.187 0.000 1.969 182 K HA -0.113 4.207 4.320 -0.000 0.000 0.216 182 K C 0.526 176.982 176.600 -0.241 0.000 1.048 182 K CA 1.637 57.830 56.287 -0.157 0.000 0.948 182 K CB 0.276 32.706 32.500 -0.116 0.000 0.726 182 K HN 0.581 nan 8.250 nan 0.000 0.442 183 R N -0.693 119.591 120.500 -0.360 0.000 3.003 183 R HA 0.330 4.670 4.340 -0.000 0.000 0.251 183 R C -0.898 175.092 176.300 -0.516 0.000 1.265 183 R CA -1.045 54.871 56.100 -0.306 0.000 1.026 183 R CB 0.520 30.752 30.300 -0.112 0.000 1.307 183 R HN -0.155 nan 8.270 nan 0.000 0.475 184 K N 2.408 122.660 120.400 -0.245 0.000 2.218 184 K HA 0.268 4.588 4.320 -0.000 0.000 0.276 184 K C -2.179 174.211 176.600 -0.350 0.000 1.022 184 K CA -1.672 54.501 56.287 -0.191 0.000 0.946 184 K CB 0.648 33.110 32.500 -0.064 0.000 1.000 184 K HN 0.392 nan 8.250 nan 0.000 0.468 185 P HA 0.012 nan 4.420 nan 0.000 0.271 185 P C 0.268 177.301 177.300 -0.444 0.000 1.233 185 P CA -0.005 62.498 63.100 -0.995 0.000 0.789 185 P CB 0.926 31.677 31.700 -1.581 0.000 0.951 186 E N 0.674 120.693 120.200 -0.302 0.000 2.099 186 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 186 E C 1.282 177.797 176.600 -0.141 0.000 0.962 186 E CA 0.649 56.955 56.400 -0.157 0.000 0.826 186 E CB 0.194 29.850 29.700 -0.073 0.000 0.788 186 E HN 0.446 nan 8.360 nan 0.000 0.461 187 R N -1.224 119.191 120.500 -0.142 0.000 1.212 187 R HA -0.145 4.195 4.340 -0.000 0.000 0.053 187 R C 1.218 177.492 176.300 -0.043 0.000 0.944 187 R CA 1.613 57.659 56.100 -0.089 0.000 1.972 187 R CB -1.783 28.476 30.300 -0.067 0.000 0.328 187 R HN 0.124 nan 8.270 nan 0.000 0.719 188 S N 0.693 116.376 115.700 -0.028 0.000 2.795 188 S HA -0.024 4.446 4.470 -0.000 0.000 0.236 188 S C 0.433 175.047 174.600 0.024 0.000 0.973 188 S CA 1.218 59.417 58.200 -0.001 0.000 0.982 188 S CB -0.170 63.029 63.200 -0.001 0.000 0.786 188 S HN 0.637 nan 8.310 nan 0.000 0.538 189 D N -1.036 119.381 120.400 0.028 0.000 2.292 189 D HA 0.103 4.743 4.640 -0.000 0.000 0.322 189 D C 1.131 177.503 176.300 0.120 0.000 1.087 189 D CA -0.399 53.662 54.000 0.101 0.000 0.857 189 D CB -0.684 40.228 40.800 0.186 0.000 1.445 189 D HN 0.418 nan 8.370 nan 0.000 0.528 190 L N 0.575 121.801 121.223 0.005 0.000 2.200 190 L HA 0.210 4.549 4.340 -0.000 0.000 0.200 190 L C 0.614 177.505 176.870 0.036 0.000 1.072 190 L CA 0.452 55.282 54.840 -0.016 0.000 0.787 190 L CB -0.004 41.949 42.059 -0.177 0.000 0.957 190 L HN -0.109 nan 8.230 nan 0.000 0.459 191 S N 0.124 115.836 115.700 0.019 0.000 3.270 191 S HA 0.241 4.711 4.470 -0.000 0.000 0.267 191 S C 0.430 175.066 174.600 0.060 0.000 1.515 191 S CA 0.364 58.587 58.200 0.038 0.000 1.108 191 S CB 0.314 63.530 63.200 0.028 0.000 0.830 191 S HN 0.710 nan 8.310 nan 0.000 0.491 192 A N 0.129 122.987 122.820 0.062 0.000 3.395 192 A HA 0.301 4.621 4.320 -0.000 0.000 0.068 192 A C -0.826 176.799 177.584 0.067 0.000 1.344 192 A CA 0.110 52.190 52.037 0.071 0.000 1.552 192 A CB -0.824 18.231 19.000 0.092 0.000 1.391 192 A HN 0.594 nan 8.150 nan 0.000 0.618 193 D N 1.023 121.467 120.400 0.074 0.000 2.440 193 D HA 0.328 4.968 4.640 -0.000 0.000 0.216 193 D C 0.072 176.411 176.300 0.065 0.000 1.150 193 D CA 0.139 54.178 54.000 0.064 0.000 0.832 193 D CB 0.172 41.005 40.800 0.055 0.000 0.992 193 D HN 0.524 nan 8.370 nan 0.000 0.502 194 I N 0.150 120.764 120.570 0.074 0.000 2.308 194 I HA 0.256 4.426 4.170 -0.000 0.000 0.293 194 I C -0.321 175.844 176.117 0.080 0.000 1.078 194 I CA -0.656 60.687 61.300 0.071 0.000 1.292 194 I CB 0.277 38.330 38.000 0.087 0.000 1.423 194 I HN -0.217 nan 8.210 nan 0.000 0.493 195 N N 6.328 125.071 118.700 0.072 0.000 3.245 195 N HA -0.029 4.711 4.740 -0.000 0.000 0.296 195 N C 1.555 177.101 175.510 0.059 0.000 1.254 195 N CA -0.161 52.977 53.050 0.147 0.000 1.190 195 N CB 0.159 38.691 38.487 0.075 0.000 1.460 195 N HN 0.589 nan 8.380 nan 0.000 0.538 196 E N 0.974 121.233 120.200 0.097 0.000 2.279 196 E HA -0.377 3.973 4.350 -0.000 0.000 0.205 196 E C 1.062 177.697 176.600 0.059 0.000 1.028 196 E CA 1.770 58.205 56.400 0.057 0.000 0.830 196 E CB -0.645 29.082 29.700 0.045 0.000 0.736 196 E HN 0.840 nan 8.360 nan 0.000 0.478 197 H N 0.575 119.662 119.070 0.029 0.000 2.352 197 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 197 H C 2.493 177.852 175.328 0.053 0.000 1.097 197 H CA 1.569 57.641 56.048 0.039 0.000 1.311 197 H CB -0.646 29.135 29.762 0.031 0.000 1.377 197 H HN 0.107 nan 8.280 nan 0.000 0.504 198 L N 0.892 121.758 121.223 -0.595 0.000 2.012 198 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 198 L C 2.816 179.626 176.870 -0.101 0.000 1.073 198 L CA 1.842 56.477 54.840 -0.342 0.000 0.748 198 L CB -0.547 41.291 42.059 -0.368 0.000 0.891 198 L HN 0.558 nan 8.230 nan 0.000 0.431 199 I N -2.559 117.968 120.570 -0.072 0.000 2.756 199 I HA -0.134 4.036 4.170 -0.000 0.000 0.262 199 I C 2.127 178.223 176.117 -0.034 0.000 1.225 199 I CA 0.813 62.098 61.300 -0.024 0.000 1.472 199 I CB -0.095 37.912 38.000 0.013 0.000 1.094 199 I HN -0.035 nan 8.210 nan 0.000 0.454 200 V N 1.953 121.903 119.914 0.060 0.000 2.273 200 V HA -0.169 3.951 4.120 -0.000 0.000 0.242 200 V C 2.516 178.702 176.094 0.154 0.000 1.035 200 V CA 1.939 64.364 62.300 0.207 0.000 1.013 200 V CB -0.820 31.149 31.823 0.242 0.000 0.652 200 V HN 0.394 nan 8.190 nan 0.000 0.452 201 E N 0.184 120.455 120.200 0.120 0.000 2.086 201 E HA -0.334 4.016 4.350 -0.000 0.000 0.205 201 E C 2.197 178.861 176.600 0.106 0.000 1.027 201 E CA 1.992 58.457 56.400 0.108 0.000 0.830 201 E CB -0.394 29.357 29.700 0.086 0.000 0.751 201 E HN 0.470 nan 8.360 nan 0.000 0.456 202 L N -0.177 121.118 121.223 0.120 0.000 2.187 202 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 202 L C 1.905 178.889 176.870 0.189 0.000 1.100 202 L CA 1.335 56.281 54.840 0.175 0.000 0.765 202 L CB -0.071 42.113 42.059 0.209 0.000 0.904 202 L HN 0.203 nan 8.230 nan 0.000 0.437 203 Y N -1.622 118.557 120.300 -0.202 0.000 2.389 203 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 203 Y C 2.427 178.167 175.900 -0.266 0.000 1.117 203 Y CA 0.425 58.279 58.100 -0.410 0.000 1.195 203 Y CB 0.208 37.973 38.460 -1.157 0.000 1.076 203 Y HN 0.216 nan 8.280 nan 0.000 0.548 204 S N 0.455 116.174 115.700 0.031 0.000 2.803 204 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 204 S C 0.251 174.885 174.600 0.057 0.000 0.953 204 S CA -0.277 57.985 58.200 0.103 0.000 0.983 204 S CB -0.359 62.955 63.200 0.190 0.000 0.784 204 S HN 0.217 nan 8.310 nan 0.000 0.498 205 K N 0.000 120.412 120.400 0.021 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.293 56.287 0.011 0.000 0.838 205 K CB 0.000 32.514 32.500 0.024 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543