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 3loc_1_D DATA FIRST_RESID 11 DATA SEQUENCE RSRAVSAKKK AILSAALDTF SQFGFHGTRL EQIAELAGVS KTNLLYYFPS DATA SEQUENCE KEALYIAVLR QILDIWLAPL KAFREDFAPL AAIKEYIRLK LEVSRDYPQA DATA SEQUENCE SRLFCXEXLA GAPLLXDELT GDLKALIDEK SALIAGWVKS GKLAPIDPQH DATA SEQUENCE LIFXIWASTQ HYADFAPQVE AVTGATLRDE VFFNQTVENV QRIIIEGIRP DATA SEQUENCE R 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.316 176.300 0.027 0.000 0.893 11 R CA 0.000 56.117 56.100 0.028 0.000 0.921 11 R CB 0.000 30.315 30.300 0.025 0.000 0.687 12 S N 0.598 116.318 115.700 0.033 0.000 2.437 12 S HA 0.464 4.933 4.470 -0.001 0.000 0.305 12 S C 0.861 175.476 174.600 0.024 0.000 1.109 12 S CA -0.461 57.757 58.200 0.031 0.000 1.099 12 S CB 1.294 64.519 63.200 0.041 0.000 1.004 12 S HN 0.671 nan 8.310 nan 0.000 0.475 13 R N 3.359 123.870 120.500 0.019 0.000 2.066 13 R HA 0.032 4.372 4.340 -0.001 0.000 0.232 13 R C 2.551 178.856 176.300 0.010 0.000 1.131 13 R CA 1.798 57.906 56.100 0.013 0.000 0.955 13 R CB -0.765 29.542 30.300 0.012 0.000 0.851 13 R HN 0.770 nan 8.270 nan 0.000 0.432 14 A N 0.374 123.202 122.820 0.013 0.000 1.892 14 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 14 A C 2.316 179.904 177.584 0.007 0.000 1.188 14 A CA 1.915 53.959 52.037 0.011 0.000 0.631 14 A CB -0.738 18.272 19.000 0.016 0.000 0.822 14 A HN 0.141 nan 8.150 nan 0.000 0.447 15 V N 0.622 120.549 119.914 0.022 0.000 2.323 15 V HA -0.209 3.911 4.120 -0.001 0.000 0.244 15 V C 3.006 179.069 176.094 -0.052 0.000 1.041 15 V CA 2.296 64.611 62.300 0.024 0.000 1.025 15 V CB -0.939 30.944 31.823 0.101 0.000 0.656 15 V HN 0.829 nan 8.190 nan 0.000 0.451 16 S N 1.304 116.993 115.700 -0.019 0.000 2.382 16 S HA -0.159 4.311 4.470 -0.001 0.000 0.228 16 S C 2.122 176.700 174.600 -0.036 0.000 1.027 16 S CA 1.434 59.618 58.200 -0.027 0.000 0.991 16 S CB -0.549 62.652 63.200 0.001 0.000 0.823 16 S HN 0.558 nan 8.310 nan 0.000 0.469 17 A N 2.251 125.056 122.820 -0.025 0.000 1.883 17 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 17 A C 2.262 179.822 177.584 -0.040 0.000 1.186 17 A CA 1.982 54.007 52.037 -0.021 0.000 0.624 17 A CB -0.883 18.111 19.000 -0.010 0.000 0.822 17 A HN 0.657 nan 8.150 nan 0.000 0.444 18 K N -0.274 120.083 120.400 -0.073 0.000 2.057 18 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 18 K C 2.037 178.544 176.600 -0.156 0.000 1.049 18 K CA 1.790 58.013 56.287 -0.107 0.000 0.931 18 K CB -0.162 32.262 32.500 -0.126 0.000 0.714 18 K HN 0.420 nan 8.250 nan 0.000 0.440 19 K N 0.453 120.711 120.400 -0.238 0.000 2.063 19 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 19 K C 2.001 178.620 176.600 0.030 0.000 1.048 19 K CA 1.637 57.841 56.287 -0.139 0.000 0.928 19 K CB 0.062 32.474 32.500 -0.147 0.000 0.713 19 K HN 0.099 nan 8.250 nan 0.000 0.442 20 K N 0.032 120.432 120.400 -0.000 0.000 2.097 20 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 20 K C 2.188 178.794 176.600 0.011 0.000 1.050 20 K CA 1.060 57.356 56.287 0.014 0.000 0.938 20 K CB -0.079 32.426 32.500 0.008 0.000 0.718 20 K HN 0.124 nan 8.250 nan 0.000 0.442 21 A N 1.625 124.446 122.820 0.003 0.000 1.902 21 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 21 A C 2.114 179.706 177.584 0.013 0.000 1.181 21 A CA 1.335 53.376 52.037 0.006 0.000 0.623 21 A CB -0.539 18.462 19.000 0.002 0.000 0.818 21 A HN 0.160 nan 8.150 nan 0.000 0.443 22 I N -0.589 120.002 120.570 0.034 0.000 2.163 22 I HA -0.226 3.944 4.170 -0.001 0.000 0.240 22 I C 2.394 178.497 176.117 -0.023 0.000 1.081 22 I CA 1.024 62.355 61.300 0.051 0.000 1.353 22 I CB -0.398 37.722 38.000 0.199 0.000 1.054 22 I HN 0.261 nan 8.210 nan 0.000 0.407 23 L N -0.000 121.205 121.223 -0.030 0.000 2.043 23 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 23 L C 2.781 179.627 176.870 -0.040 0.000 1.075 23 L CA 1.687 56.475 54.840 -0.087 0.000 0.752 23 L CB -0.617 41.413 42.059 -0.048 0.000 0.891 23 L HN 0.288 nan 8.230 nan 0.000 0.432 24 S N -0.414 115.277 115.700 -0.014 0.000 2.348 24 S HA -0.207 4.262 4.470 -0.001 0.000 0.221 24 S C 2.181 176.776 174.600 -0.008 0.000 1.033 24 S CA 1.268 59.468 58.200 -0.000 0.000 1.010 24 S CB -0.200 63.005 63.200 0.010 0.000 0.891 24 S HN 0.428 nan 8.310 nan 0.000 0.442 25 A N 1.491 124.300 122.820 -0.018 0.000 1.917 25 A HA 0.045 4.364 4.320 -0.001 0.000 0.219 25 A C 2.475 180.016 177.584 -0.072 0.000 1.182 25 A CA 2.191 54.208 52.037 -0.034 0.000 0.633 25 A CB -1.451 17.529 19.000 -0.032 0.000 0.819 25 A HN 0.831 nan 8.150 nan 0.000 0.448 26 A N -0.627 122.139 122.820 -0.089 0.000 1.898 26 A HA 0.031 4.351 4.320 -0.001 0.000 0.216 26 A C 2.128 179.714 177.584 0.003 0.000 1.181 26 A CA 1.690 53.635 52.037 -0.155 0.000 0.620 26 A CB -0.630 18.326 19.000 -0.073 0.000 0.819 26 A HN 0.786 nan 8.150 nan 0.000 0.442 27 L N 0.426 121.691 121.223 0.071 0.000 1.989 27 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 27 L C 1.690 178.614 176.870 0.089 0.000 1.071 27 L CA 2.765 57.674 54.840 0.115 0.000 0.749 27 L CB -0.975 41.114 42.059 0.050 0.000 0.890 27 L HN 0.352 nan 8.230 nan 0.000 0.431 28 D N -0.715 119.704 120.400 0.032 0.000 2.106 28 D HA -0.193 4.447 4.640 -0.001 0.000 0.191 28 D C 2.067 178.372 176.300 0.008 0.000 0.997 28 D CA 2.184 56.191 54.000 0.012 0.000 0.834 28 D CB -0.502 40.298 40.800 -0.001 0.000 0.956 28 D HN 0.441 nan 8.370 nan 0.000 0.448 29 T N 0.085 114.634 114.554 -0.009 0.000 2.737 29 T HA -0.086 4.263 4.350 -0.001 0.000 0.265 29 T C 2.020 176.772 174.700 0.087 0.000 1.038 29 T CA 0.700 62.818 62.100 0.031 0.000 1.144 29 T CB -0.645 68.167 68.868 -0.094 0.000 0.866 29 T HN 0.145 nan 8.240 nan 0.000 0.434 30 F N 2.228 122.253 119.950 0.125 0.000 2.095 30 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 30 F C 2.967 178.837 175.800 0.117 0.000 1.104 30 F CA 1.192 59.287 58.000 0.159 0.000 1.232 30 F CB -0.438 38.705 39.000 0.237 0.000 0.987 30 F HN 0.207 nan 8.300 nan 0.000 0.475 31 S N -1.084 114.762 115.700 0.243 0.000 2.474 31 S HA -0.151 4.318 4.470 -0.001 0.000 0.235 31 S C 1.692 176.292 174.600 0.001 0.000 0.997 31 S CA 0.685 58.955 58.200 0.116 0.000 0.949 31 S CB -0.188 63.056 63.200 0.074 0.000 0.766 31 S HN 0.356 nan 8.310 nan 0.000 0.517 32 Q N -0.308 119.429 119.800 -0.104 0.000 2.349 32 Q HA 0.333 4.672 4.340 -0.001 0.000 0.209 32 Q C 0.732 176.413 176.000 -0.532 0.000 0.920 32 Q CA 0.767 56.330 55.803 -0.400 0.000 0.901 32 Q CB 0.025 28.380 28.738 -0.638 0.000 1.021 32 Q HN 0.766 nan 8.270 nan 0.000 0.519 33 F N -0.823 119.163 119.950 0.059 0.000 2.767 33 F HA 0.379 4.906 4.527 0.000 0.000 0.323 33 F C 1.026 176.881 175.800 0.090 0.000 1.091 33 F CA 0.159 58.189 58.000 0.050 0.000 1.192 33 F CB 1.046 40.051 39.000 0.010 0.000 1.056 33 F HN 0.006 nan 8.300 nan 0.000 0.571 34 G N 0.932 109.910 108.800 0.296 0.000 2.781 34 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.683 34 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.683 34 G C 0.103 175.186 174.900 0.305 0.000 1.390 34 G CA -0.230 45.035 45.100 0.275 0.000 0.850 34 G HN 0.144 nan 8.290 nan 0.000 0.557 35 F N 0.555 120.502 119.950 -0.005 0.000 2.046 35 F HA -0.107 4.419 4.527 -0.001 0.000 0.297 35 F C 2.649 178.351 175.800 -0.162 0.000 1.123 35 F CA 2.827 60.648 58.000 -0.299 0.000 1.199 35 F CB -0.172 38.260 39.000 -0.948 0.000 0.972 35 F HN 0.595 nan 8.300 nan 0.000 0.474 36 H N -0.884 118.175 119.070 -0.017 0.000 2.462 36 H HA 0.050 4.605 4.556 -0.001 0.000 0.292 36 H C 2.364 177.634 175.328 -0.097 0.000 1.049 36 H CA 1.154 57.145 56.048 -0.094 0.000 1.334 36 H CB -0.793 28.998 29.762 0.048 0.000 1.404 36 H HN 0.456 nan 8.280 nan 0.000 0.544 37 G N 0.233 109.085 108.800 0.087 0.000 2.777 37 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.211 37 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.211 37 G C 0.558 175.434 174.900 -0.039 0.000 1.149 37 G CA 0.022 45.155 45.100 0.055 0.000 0.785 37 G HN 0.167 nan 8.290 nan 0.000 0.536 38 T N 1.165 115.696 114.554 -0.038 0.000 2.897 38 T HA 0.502 4.852 4.350 -0.001 0.000 0.294 38 T C 0.062 174.640 174.700 -0.204 0.000 1.004 38 T CA -0.118 61.903 62.100 -0.132 0.000 1.106 38 T CB 1.396 70.191 68.868 -0.122 0.000 0.949 38 T HN 0.133 nan 8.240 nan 0.000 0.520 39 R N 1.988 122.357 120.500 -0.219 0.000 2.589 39 R HA 0.444 4.784 4.340 -0.001 0.000 0.293 39 R C 1.166 177.368 176.300 -0.164 0.000 0.963 39 R CA -0.786 55.208 56.100 -0.176 0.000 0.905 39 R CB 1.283 31.488 30.300 -0.158 0.000 1.144 39 R HN 0.529 nan 8.270 nan 0.000 0.459 40 L N 0.962 122.117 121.223 -0.113 0.000 2.083 40 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 40 L C 2.157 178.987 176.870 -0.067 0.000 1.083 40 L CA 1.312 56.106 54.840 -0.077 0.000 0.752 40 L CB -0.254 41.795 42.059 -0.016 0.000 0.899 40 L HN 0.627 nan 8.230 nan 0.000 0.433 41 E N -0.442 119.719 120.200 -0.065 0.000 2.130 41 E HA -0.309 4.041 4.350 -0.001 0.000 0.196 41 E C 2.079 178.635 176.600 -0.073 0.000 0.998 41 E CA 1.420 57.786 56.400 -0.057 0.000 0.806 41 E CB -0.365 29.300 29.700 -0.058 0.000 0.738 41 E HN 0.631 nan 8.360 nan 0.000 0.459 42 Q N -0.741 118.992 119.800 -0.111 0.000 2.046 42 Q HA -0.065 4.274 4.340 -0.001 0.000 0.200 42 Q C 2.471 178.414 176.000 -0.095 0.000 0.975 42 Q CA 1.612 57.344 55.803 -0.118 0.000 0.836 42 Q CB -0.278 28.354 28.738 -0.177 0.000 0.896 42 Q HN 0.450 nan 8.270 nan 0.000 0.428 43 I N 0.562 121.057 120.570 -0.125 0.000 2.179 43 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 43 I C 2.468 178.556 176.117 -0.049 0.000 1.088 43 I CA 0.937 62.169 61.300 -0.114 0.000 1.357 43 I CB -0.472 37.423 38.000 -0.174 0.000 1.051 43 I HN 0.155 nan 8.210 nan 0.000 0.409 44 A N 0.200 123.003 122.820 -0.028 0.000 1.892 44 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 44 A C 2.360 179.943 177.584 -0.001 0.000 1.188 44 A CA 2.201 54.241 52.037 0.005 0.000 0.631 44 A CB -0.718 18.291 19.000 0.014 0.000 0.822 44 A HN 0.507 nan 8.150 nan 0.000 0.447 45 E N -0.865 119.325 120.200 -0.016 0.000 2.072 45 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 45 E C 1.967 178.562 176.600 -0.009 0.000 0.985 45 E CA 1.239 57.631 56.400 -0.013 0.000 0.801 45 E CB -0.165 29.521 29.700 -0.022 0.000 0.750 45 E HN 0.458 nan 8.360 nan 0.000 0.452 46 L N 0.824 122.039 121.223 -0.014 0.000 2.046 46 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 46 L C 2.181 179.049 176.870 -0.003 0.000 1.077 46 L CA 2.132 56.968 54.840 -0.007 0.000 0.747 46 L CB -0.522 41.531 42.059 -0.009 0.000 0.896 46 L HN 0.104 nan 8.230 nan 0.000 0.432 47 A N -0.997 121.821 122.820 -0.003 0.000 2.066 47 A HA 0.272 4.592 4.320 -0.001 0.000 0.218 47 A C 1.724 179.315 177.584 0.012 0.000 1.157 47 A CA 0.791 52.832 52.037 0.007 0.000 0.670 47 A CB -0.965 18.045 19.000 0.017 0.000 0.804 47 A HN 0.883 nan 8.150 nan 0.000 0.453 48 G N -1.024 107.782 108.800 0.010 0.000 2.198 48 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.257 48 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.257 48 G C 0.228 175.140 174.900 0.020 0.000 1.042 48 G CA 0.745 45.852 45.100 0.012 0.000 0.791 48 G HN 1.778 nan 8.290 nan 0.000 0.502 49 V N -2.816 117.116 119.914 0.030 0.000 3.113 49 V HA 0.971 5.091 4.120 -0.001 0.000 0.316 49 V C 0.623 176.743 176.094 0.044 0.000 1.125 49 V CA -0.223 62.104 62.300 0.046 0.000 1.026 49 V CB 1.670 33.538 31.823 0.075 0.000 1.080 49 V HN 1.468 nan 8.190 nan 0.000 0.444 50 S N 0.225 115.956 115.700 0.051 0.000 2.584 50 S HA 0.304 4.774 4.470 -0.001 0.000 0.273 50 S C 0.842 175.480 174.600 0.064 0.000 1.311 50 S CA 0.125 58.352 58.200 0.045 0.000 1.034 50 S CB 1.129 64.351 63.200 0.036 0.000 0.939 50 S HN 1.020 nan 8.310 nan 0.000 0.513 51 K N 1.528 121.957 120.400 0.049 0.000 2.113 51 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 51 K C 1.747 178.394 176.600 0.078 0.000 1.047 51 K CA 1.961 58.282 56.287 0.057 0.000 0.928 51 K CB -0.798 31.721 32.500 0.032 0.000 0.716 51 K HN 0.798 nan 8.250 nan 0.000 0.446 52 T N 0.541 115.133 114.554 0.064 0.000 2.746 52 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 52 T C 1.602 176.363 174.700 0.103 0.000 1.039 52 T CA 1.587 63.729 62.100 0.069 0.000 1.142 52 T CB -0.386 68.507 68.868 0.042 0.000 0.866 52 T HN 0.465 nan 8.240 nan 0.000 0.444 53 N N 0.578 119.341 118.700 0.105 0.000 2.120 53 N HA -0.069 4.670 4.740 -0.001 0.000 0.188 53 N C 2.087 177.769 175.510 0.287 0.000 1.024 53 N CA 0.844 53.987 53.050 0.155 0.000 0.852 53 N CB -0.168 38.404 38.487 0.141 0.000 1.003 53 N HN 0.311 nan 8.380 nan 0.000 0.424 54 L N 1.149 122.525 121.223 0.256 0.000 1.989 54 L HA -0.155 4.184 4.340 -0.001 0.000 0.211 54 L C 2.090 179.163 176.870 0.338 0.000 1.071 54 L CA 1.234 56.276 54.840 0.336 0.000 0.749 54 L CB -0.311 41.891 42.059 0.238 0.000 0.890 54 L HN 0.257 nan 8.230 nan 0.000 0.431 55 L N -1.103 120.252 121.223 0.220 0.000 2.265 55 L HA -0.252 4.088 4.340 -0.001 0.000 0.215 55 L C 2.410 179.331 176.870 0.085 0.000 1.117 55 L CA 1.097 56.031 54.840 0.157 0.000 0.782 55 L CB -0.662 41.462 42.059 0.108 0.000 0.914 55 L HN 0.416 nan 8.230 nan 0.000 0.441 56 Y N -0.582 119.687 120.300 -0.052 0.000 2.242 56 Y HA -0.299 4.250 4.550 -0.001 0.000 0.291 56 Y C 2.157 177.832 175.900 -0.374 0.000 1.137 56 Y CA 1.715 59.672 58.100 -0.238 0.000 1.181 56 Y CB -0.104 38.130 38.460 -0.376 0.000 0.989 56 Y HN 0.046 nan 8.280 nan 0.000 0.527 57 Y N -1.697 118.507 120.300 -0.160 0.000 2.301 57 Y HA 0.130 4.680 4.550 -0.001 0.000 0.295 57 Y C -0.034 175.354 175.900 -0.854 0.000 1.119 57 Y CA 0.586 58.337 58.100 -0.581 0.000 1.162 57 Y CB 0.031 38.084 38.460 -0.679 0.000 1.046 57 Y HN -0.105 nan 8.280 nan 0.000 0.538 58 F N 0.827 120.874 119.950 0.161 0.000 2.532 58 F HA 0.377 4.904 4.527 -0.000 0.000 0.365 58 F C -2.068 173.778 175.800 0.076 0.000 1.112 58 F CA -2.586 55.480 58.000 0.110 0.000 1.082 58 F CB 1.248 40.336 39.000 0.146 0.000 1.319 58 F HN -0.186 nan 8.300 nan 0.000 0.457 59 P HA -0.025 nan 4.420 nan 0.000 0.239 59 P C 0.008 177.375 177.300 0.112 0.000 1.184 59 P CA 0.773 63.919 63.100 0.078 0.000 0.760 59 P CB 0.302 32.008 31.700 0.009 0.000 0.884 60 S N -2.792 113.006 115.700 0.163 0.000 2.625 60 S HA 0.366 4.835 4.470 -0.001 0.000 0.271 60 S C 0.776 175.500 174.600 0.206 0.000 1.161 60 S CA -0.868 57.424 58.200 0.153 0.000 0.820 60 S CB 1.787 65.062 63.200 0.125 0.000 1.137 60 S HN -0.259 nan 8.310 nan 0.000 0.470 61 K N 0.642 121.158 120.400 0.194 0.000 2.057 61 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 61 K C 1.937 178.785 176.600 0.414 0.000 1.049 61 K CA 1.764 58.207 56.287 0.261 0.000 0.931 61 K CB -0.429 32.125 32.500 0.090 0.000 0.714 61 K HN 0.829 nan 8.250 nan 0.000 0.440 62 E N 0.045 120.468 120.200 0.371 0.000 2.097 62 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 62 E C 1.718 178.434 176.600 0.195 0.000 1.000 62 E CA 1.291 57.837 56.400 0.242 0.000 0.804 62 E CB -0.096 29.670 29.700 0.110 0.000 0.740 62 E HN 0.370 nan 8.360 nan 0.000 0.454 63 A N 0.996 123.935 122.820 0.198 0.000 1.873 63 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 63 A C 2.130 179.837 177.584 0.204 0.000 1.186 63 A CA 1.228 53.382 52.037 0.194 0.000 0.616 63 A CB -0.651 18.482 19.000 0.220 0.000 0.823 63 A HN 0.388 nan 8.150 nan 0.000 0.442 64 L N -1.354 119.996 121.223 0.211 0.000 2.017 64 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 64 L C 2.279 179.182 176.870 0.056 0.000 1.073 64 L CA 2.427 57.248 54.840 -0.031 0.000 0.745 64 L CB -1.186 40.882 42.059 0.015 0.000 0.894 64 L HN 0.548 nan 8.230 nan 0.000 0.432 65 Y N -0.401 119.912 120.300 0.021 0.000 2.181 65 Y HA -0.233 4.316 4.550 -0.001 0.000 0.288 65 Y C 2.378 178.149 175.900 -0.215 0.000 1.146 65 Y CA 1.952 59.889 58.100 -0.271 0.000 1.164 65 Y CB -0.172 37.966 38.460 -0.537 0.000 0.982 65 Y HN 0.224 nan 8.280 nan 0.000 0.515 66 I N 0.201 120.736 120.570 -0.058 0.000 2.226 66 I HA -0.356 3.814 4.170 -0.001 0.000 0.245 66 I C 2.694 178.741 176.117 -0.117 0.000 1.100 66 I CA 1.307 62.531 61.300 -0.126 0.000 1.374 66 I CB -0.693 37.295 38.000 -0.020 0.000 1.057 66 I HN 0.363 nan 8.210 nan 0.000 0.413 67 A N 0.162 122.951 122.820 -0.050 0.000 1.908 67 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 67 A C 2.430 179.944 177.584 -0.117 0.000 1.181 67 A CA 1.941 53.958 52.037 -0.033 0.000 0.627 67 A CB -0.997 18.013 19.000 0.017 0.000 0.818 67 A HN 0.257 nan 8.150 nan 0.000 0.445 68 V N -0.034 119.774 119.914 -0.178 0.000 2.358 68 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 68 V C 2.523 178.481 176.094 -0.226 0.000 1.047 68 V CA 1.944 64.140 62.300 -0.174 0.000 1.035 68 V CB -0.676 31.083 31.823 -0.107 0.000 0.658 68 V HN 0.577 nan 8.190 nan 0.000 0.452 69 L N -0.843 120.193 121.223 -0.311 0.000 2.201 69 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 69 L C 2.698 179.485 176.870 -0.139 0.000 1.105 69 L CA 1.239 55.928 54.840 -0.251 0.000 0.775 69 L CB -0.553 41.288 42.059 -0.364 0.000 0.913 69 L HN 0.206 nan 8.230 nan 0.000 0.440 70 R N -0.194 120.232 120.500 -0.122 0.000 2.096 70 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 70 R C 2.332 178.563 176.300 -0.116 0.000 1.127 70 R CA 1.311 57.364 56.100 -0.077 0.000 0.968 70 R CB -0.108 30.169 30.300 -0.040 0.000 0.861 70 R HN 0.464 nan 8.270 nan 0.000 0.440 71 Q N 0.165 119.878 119.800 -0.145 0.000 2.030 71 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 71 Q C 2.134 177.950 176.000 -0.307 0.000 0.986 71 Q CA 1.821 57.513 55.803 -0.186 0.000 0.843 71 Q CB -0.178 28.453 28.738 -0.178 0.000 0.904 71 Q HN 0.359 nan 8.270 nan 0.000 0.420 72 I N 0.457 120.782 120.570 -0.410 0.000 2.226 72 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 72 I C 2.206 177.863 176.117 -0.768 0.000 1.100 72 I CA 1.009 61.866 61.300 -0.738 0.000 1.374 72 I CB -0.297 37.155 38.000 -0.914 0.000 1.057 72 I HN 0.179 nan 8.210 nan 0.000 0.413 73 L N 0.303 121.265 121.223 -0.434 0.000 2.012 73 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 73 L C 2.277 179.083 176.870 -0.105 0.000 1.073 73 L CA 1.415 56.139 54.840 -0.193 0.000 0.748 73 L CB -0.725 41.311 42.059 -0.039 0.000 0.891 73 L HN 0.287 nan 8.230 nan 0.000 0.431 74 D N 0.142 120.472 120.400 -0.116 0.000 2.123 74 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 74 D C 2.221 178.484 176.300 -0.061 0.000 0.992 74 D CA 1.397 55.359 54.000 -0.063 0.000 0.833 74 D CB -0.176 40.587 40.800 -0.062 0.000 0.954 74 D HN 0.333 nan 8.370 nan 0.000 0.455 75 I N 0.004 120.479 120.570 -0.159 0.000 2.179 75 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 75 I C 2.404 178.541 176.117 0.032 0.000 1.088 75 I CA 0.853 62.067 61.300 -0.144 0.000 1.357 75 I CB -0.228 37.545 38.000 -0.378 0.000 1.051 75 I HN 0.062 nan 8.210 nan 0.000 0.409 76 W N 0.821 122.037 121.300 -0.140 0.000 2.358 76 W HA -0.122 4.539 4.660 0.002 0.000 0.303 76 W C 2.372 178.896 176.519 0.007 0.000 1.208 76 W CA 1.068 58.343 57.345 -0.116 0.000 1.274 76 W CB -0.977 28.297 29.460 -0.309 0.000 1.138 76 W HN 0.148 nan 8.180 nan 0.000 0.515 77 L N -0.531 120.824 121.223 0.221 0.000 2.209 77 L HA 0.016 4.356 4.340 -0.001 0.000 0.207 77 L C 2.632 179.562 176.870 0.100 0.000 1.094 77 L CA 0.702 55.636 54.840 0.156 0.000 0.790 77 L CB -1.337 40.782 42.059 0.101 0.000 0.932 77 L HN -0.184 nan 8.230 nan 0.000 0.447 78 A N 1.385 124.264 122.820 0.099 0.000 1.923 78 A HA -0.241 4.079 4.320 -0.001 0.000 0.222 78 A C -0.007 177.634 177.584 0.096 0.000 1.258 78 A CA 2.562 54.651 52.037 0.086 0.000 0.670 78 A CB -2.090 16.961 19.000 0.085 0.000 0.834 78 A HN 0.297 nan 8.150 nan 0.000 0.470 79 P HA -0.121 nan 4.420 nan 0.000 0.215 79 P C 1.646 178.914 177.300 -0.054 0.000 1.157 79 P CA 0.992 64.171 63.100 0.133 0.000 0.868 79 P CB -0.145 31.716 31.700 0.269 0.000 0.788 80 L N -0.065 120.918 121.223 -0.400 0.000 2.083 80 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 80 L C 2.052 178.743 176.870 -0.298 0.000 1.083 80 L CA 1.915 56.299 54.840 -0.760 0.000 0.752 80 L CB -1.043 40.636 42.059 -0.634 0.000 0.899 80 L HN -0.178 nan 8.230 nan 0.000 0.433 81 K N -0.749 119.603 120.400 -0.080 0.000 2.097 81 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 81 K C 1.984 178.633 176.600 0.081 0.000 1.049 81 K CA 1.230 57.520 56.287 0.004 0.000 0.933 81 K CB -0.300 32.218 32.500 0.030 0.000 0.717 81 K HN 0.460 nan 8.250 nan 0.000 0.442 82 A N 1.175 124.093 122.820 0.164 0.000 2.067 82 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 82 A C 0.520 178.348 177.584 0.407 0.000 1.158 82 A CA 0.486 52.690 52.037 0.278 0.000 0.661 82 A CB -0.446 18.743 19.000 0.315 0.000 0.801 82 A HN 0.088 nan 8.150 nan 0.000 0.452 83 F N 0.912 120.926 119.950 0.106 0.000 2.642 83 F HA 0.178 4.703 4.527 -0.002 0.000 0.371 83 F C 1.094 176.704 175.800 -0.315 0.000 1.120 83 F CA 0.443 58.469 58.000 0.044 0.000 1.331 83 F CB 0.311 39.333 39.000 0.036 0.000 1.044 83 F HN 0.135 nan 8.300 nan 0.000 0.594 84 R N 2.022 122.059 120.500 -0.772 0.000 2.744 84 R HA 0.128 4.468 4.340 -0.001 0.000 0.279 84 R C 0.989 177.045 176.300 -0.406 0.000 0.977 84 R CA -0.772 54.920 56.100 -0.680 0.000 0.906 84 R CB 1.408 31.156 30.300 -0.919 0.000 1.197 84 R HN 0.754 nan 8.270 nan 0.000 0.463 85 E N 0.981 121.049 120.200 -0.221 0.000 2.208 85 E HA -0.248 4.102 4.350 -0.001 0.000 0.202 85 E C 0.054 176.776 176.600 0.203 0.000 1.014 85 E CA 2.172 58.503 56.400 -0.116 0.000 0.819 85 E CB 0.283 29.916 29.700 -0.112 0.000 0.735 85 E HN 0.527 nan 8.360 nan 0.000 0.469 86 D N -0.938 119.520 120.400 0.097 0.000 2.462 86 D HA 0.017 4.656 4.640 -0.001 0.000 0.221 86 D C -0.140 176.295 176.300 0.224 0.000 1.173 86 D CA -0.335 53.769 54.000 0.174 0.000 0.831 86 D CB -0.380 40.474 40.800 0.091 0.000 1.001 86 D HN -0.045 nan 8.370 nan 0.000 0.499 87 F N 2.223 122.231 119.950 0.097 0.000 2.444 87 F HA 0.449 4.975 4.527 -0.001 0.000 0.331 87 F C 1.297 176.884 175.800 -0.355 0.000 1.167 87 F CA -2.151 55.779 58.000 -0.116 0.000 1.262 87 F CB 0.354 39.252 39.000 -0.170 0.000 1.196 87 F HN -0.075 nan 8.300 nan 0.000 0.583 88 A N 4.183 126.912 122.820 -0.151 0.000 2.444 88 A HA 0.342 4.662 4.320 -0.001 0.000 0.273 88 A C -1.694 175.603 177.584 -0.478 0.000 1.136 88 A CA -1.042 50.799 52.037 -0.326 0.000 0.799 88 A CB -0.291 18.576 19.000 -0.221 0.000 1.081 88 A HN 0.499 nan 8.150 nan 0.000 0.509 89 P HA -0.172 nan 4.420 nan 0.000 0.215 89 P C 1.459 178.532 177.300 -0.378 0.000 1.157 89 P CA 0.997 63.569 63.100 -0.881 0.000 0.868 89 P CB 0.029 30.954 31.700 -1.291 0.000 0.788 90 L N -1.017 120.036 121.223 -0.284 0.000 2.046 90 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 90 L C 2.547 179.346 176.870 -0.118 0.000 1.077 90 L CA 1.622 56.375 54.840 -0.145 0.000 0.747 90 L CB -1.374 40.612 42.059 -0.122 0.000 0.896 90 L HN -0.051 nan 8.230 nan 0.000 0.432 91 A N 0.300 123.025 122.820 -0.158 0.000 1.908 91 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 91 A C 2.539 180.040 177.584 -0.138 0.000 1.181 91 A CA 2.025 53.977 52.037 -0.142 0.000 0.627 91 A CB -0.714 18.182 19.000 -0.173 0.000 0.818 91 A HN 0.421 nan 8.150 nan 0.000 0.445 92 A N -0.238 122.456 122.820 -0.210 0.000 1.898 92 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 92 A C 2.142 179.751 177.584 0.041 0.000 1.181 92 A CA 1.407 53.301 52.037 -0.238 0.000 0.620 92 A CB -0.547 18.117 19.000 -0.560 0.000 0.819 92 A HN 0.497 nan 8.150 nan 0.000 0.442 93 I N -0.579 120.056 120.570 0.109 0.000 2.142 93 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 93 I C 2.494 178.740 176.117 0.215 0.000 1.078 93 I CA 1.615 63.104 61.300 0.314 0.000 1.343 93 I CB -0.454 37.693 38.000 0.245 0.000 1.046 93 I HN 0.309 nan 8.210 nan 0.000 0.405 94 K N 0.604 121.057 120.400 0.088 0.000 2.034 94 K HA -0.298 4.021 4.320 -0.001 0.000 0.214 94 K C 2.114 178.764 176.600 0.083 0.000 1.051 94 K CA 2.099 58.414 56.287 0.047 0.000 0.931 94 K CB -0.254 32.245 32.500 -0.003 0.000 0.715 94 K HN 0.329 nan 8.250 nan 0.000 0.446 95 E N -0.020 120.239 120.200 0.097 0.000 2.051 95 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 95 E C 1.921 178.667 176.600 0.243 0.000 0.991 95 E CA 1.184 57.657 56.400 0.122 0.000 0.799 95 E CB -0.178 29.562 29.700 0.067 0.000 0.748 95 E HN 0.404 nan 8.360 nan 0.000 0.449 96 Y N 0.886 121.297 120.300 0.185 0.000 2.081 96 Y HA -0.297 4.254 4.550 0.002 0.000 0.280 96 Y C 2.269 178.259 175.900 0.150 0.000 1.163 96 Y CA 1.548 59.785 58.100 0.227 0.000 1.135 96 Y CB -0.099 38.563 38.460 0.337 0.000 0.970 96 Y HN 0.056 nan 8.280 nan 0.000 0.498 97 I N 0.326 120.954 120.570 0.096 0.000 2.151 97 I HA -0.394 3.775 4.170 -0.001 0.000 0.243 97 I C 2.689 178.795 176.117 -0.017 0.000 1.080 97 I CA 1.969 63.237 61.300 -0.053 0.000 1.339 97 I CB -0.436 37.541 38.000 -0.038 0.000 1.039 97 I HN 0.274 nan 8.210 nan 0.000 0.409 98 R N 1.390 121.912 120.500 0.037 0.000 2.066 98 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 98 R C 2.336 178.719 176.300 0.139 0.000 1.131 98 R CA 1.378 57.506 56.100 0.046 0.000 0.955 98 R CB -0.334 29.999 30.300 0.054 0.000 0.851 98 R HN 0.271 nan 8.270 nan 0.000 0.432 99 L N 0.897 122.224 121.223 0.172 0.000 2.079 99 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 99 L C 2.578 179.576 176.870 0.213 0.000 1.081 99 L CA 1.249 56.216 54.840 0.212 0.000 0.752 99 L CB -0.416 41.791 42.059 0.247 0.000 0.896 99 L HN 0.182 nan 8.230 nan 0.000 0.433 100 K N 0.180 120.669 120.400 0.148 0.000 2.097 100 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 100 K C 2.095 178.784 176.600 0.147 0.000 1.049 100 K CA 1.260 57.606 56.287 0.099 0.000 0.933 100 K CB -0.323 32.114 32.500 -0.104 0.000 0.717 100 K HN 0.316 nan 8.250 nan 0.000 0.442 101 L N 0.736 122.042 121.223 0.138 0.000 2.109 101 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 101 L C 2.220 179.327 176.870 0.395 0.000 1.086 101 L CA 1.026 55.985 54.840 0.199 0.000 0.760 101 L CB -0.256 41.800 42.059 -0.004 0.000 0.910 101 L HN 0.194 nan 8.230 nan 0.000 0.437 102 E N -0.407 120.031 120.200 0.397 0.000 2.070 102 E HA -0.233 4.117 4.350 -0.001 0.000 0.197 102 E C 2.236 178.971 176.600 0.225 0.000 1.004 102 E CA 1.594 58.149 56.400 0.259 0.000 0.805 102 E CB -0.145 29.674 29.700 0.199 0.000 0.744 102 E HN 0.258 nan 8.360 nan 0.000 0.451 103 V N 0.748 120.841 119.914 0.299 0.000 2.407 103 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 103 V C 2.284 178.605 176.094 0.379 0.000 1.055 103 V CA 1.734 64.275 62.300 0.401 0.000 1.049 103 V CB -0.380 31.699 31.823 0.427 0.000 0.662 103 V HN 0.201 nan 8.190 nan 0.000 0.455 104 S N 0.401 116.301 115.700 0.333 0.000 2.370 104 S HA -0.243 4.227 4.470 -0.001 0.000 0.226 104 S C 2.061 176.810 174.600 0.248 0.000 1.033 104 S CA 2.129 60.514 58.200 0.307 0.000 1.011 104 S CB -0.290 63.088 63.200 0.297 0.000 0.852 104 S HN 0.798 nan 8.310 nan 0.000 0.457 105 R N 1.204 121.833 120.500 0.215 0.000 2.153 105 R HA 0.110 4.450 4.340 -0.001 0.000 0.218 105 R C 1.037 177.349 176.300 0.019 0.000 1.072 105 R CA 1.559 57.732 56.100 0.123 0.000 0.990 105 R CB -0.353 29.993 30.300 0.075 0.000 0.889 105 R HN 0.171 nan 8.270 nan 0.000 0.452 106 D N -0.395 119.992 120.400 -0.022 0.000 2.277 106 D HA -0.019 4.620 4.640 -0.001 0.000 0.209 106 D C -0.016 176.063 176.300 -0.368 0.000 0.970 106 D CA 1.013 54.862 54.000 -0.252 0.000 0.874 106 D CB 0.226 40.779 40.800 -0.410 0.000 0.982 106 D HN 0.310 nan 8.370 nan 0.000 0.504 107 Y N 0.247 120.571 120.300 0.041 0.000 2.516 107 Y HA 0.240 4.789 4.550 -0.002 0.000 0.341 107 Y C -1.644 174.282 175.900 0.043 0.000 0.912 107 Y CA -1.563 56.547 58.100 0.016 0.000 1.167 107 Y CB 1.131 39.574 38.460 -0.028 0.000 1.195 107 Y HN -0.041 nan 8.280 nan 0.000 0.610 108 P HA -0.161 nan 4.420 nan 0.000 0.221 108 P C 0.838 178.210 177.300 0.120 0.000 1.150 108 P CA 1.396 64.587 63.100 0.152 0.000 0.800 108 P CB 0.499 32.268 31.700 0.116 0.000 0.787 109 Q N 0.033 119.887 119.800 0.091 0.000 2.135 109 Q HA -0.124 4.216 4.340 -0.001 0.000 0.204 109 Q C 2.325 178.368 176.000 0.072 0.000 0.981 109 Q CA 1.832 57.676 55.803 0.070 0.000 0.856 109 Q CB -0.670 28.099 28.738 0.053 0.000 0.902 109 Q HN 0.250 nan 8.270 nan 0.000 0.425 110 A N 0.367 123.226 122.820 0.065 0.000 1.898 110 A HA -0.129 4.190 4.320 -0.001 0.000 0.214 110 A C 2.198 179.776 177.584 -0.011 0.000 1.183 110 A CA 1.357 53.380 52.037 -0.025 0.000 0.622 110 A CB -0.632 18.291 19.000 -0.128 0.000 0.824 110 A HN 0.278 nan 8.150 nan 0.000 0.444 111 S N -0.394 115.364 115.700 0.095 0.000 2.359 111 S HA -0.212 4.257 4.470 -0.001 0.000 0.224 111 S C 2.227 176.997 174.600 0.284 0.000 1.035 111 S CA 1.564 59.944 58.200 0.299 0.000 1.018 111 S CB -0.373 63.057 63.200 0.384 0.000 0.876 111 S HN 0.595 nan 8.310 nan 0.000 0.448 112 R N 0.046 120.655 120.500 0.182 0.000 2.091 112 R HA -0.102 4.238 4.340 -0.001 0.000 0.238 112 R C 2.316 178.692 176.300 0.127 0.000 1.136 112 R CA 1.550 57.730 56.100 0.133 0.000 0.959 112 R CB -0.734 29.613 30.300 0.078 0.000 0.856 112 R HN 0.375 nan 8.270 nan 0.000 0.437 113 L N 0.176 121.464 121.223 0.108 0.000 2.046 113 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 113 L C 2.059 178.964 176.870 0.058 0.000 1.077 113 L CA 1.500 56.386 54.840 0.077 0.000 0.747 113 L CB -0.497 41.583 42.059 0.034 0.000 0.896 113 L HN 0.012 nan 8.230 nan 0.000 0.432 114 F N -0.430 119.504 119.950 -0.028 0.000 2.102 114 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 114 F C 2.077 177.920 175.800 0.072 0.000 1.105 114 F CA 0.925 58.923 58.000 -0.004 0.000 1.239 114 F CB -0.505 38.549 39.000 0.089 0.000 0.991 114 F HN 0.211 nan 8.300 nan 0.000 0.474 120 A N 0.456 123.274 122.820 -0.004 0.000 2.206 120 A HA 0.466 4.785 4.320 -0.001 0.000 0.211 120 A C 1.577 179.151 177.584 -0.018 0.000 1.158 120 A CA 1.303 53.337 52.037 -0.004 0.000 0.761 120 A CB -0.296 18.705 19.000 0.002 0.000 0.801 120 A HN 0.839 nan 8.150 nan 0.000 0.473 121 G N -2.467 106.317 108.800 -0.027 0.000 2.138 121 G HA2 0.217 4.176 3.960 -0.001 0.000 0.193 121 G HA3 0.217 4.176 3.960 -0.001 0.000 0.193 121 G C 0.780 175.651 174.900 -0.049 0.000 0.998 121 G CA 0.600 45.682 45.100 -0.029 0.000 0.668 121 G HN 1.972 nan 8.290 nan 0.000 0.516 122 A N -0.460 122.313 122.820 -0.079 0.000 2.704 122 A HA -0.065 4.255 4.320 -0.001 0.000 0.299 122 A C 0.353 177.884 177.584 -0.089 0.000 1.507 122 A CA 1.835 53.808 52.037 -0.107 0.000 0.776 122 A CB -1.232 17.708 19.000 -0.099 0.000 1.027 122 A HN 0.928 nan 8.150 nan 0.000 0.475 123 P HA -0.131 nan 4.420 nan 0.000 0.215 123 P C 1.169 178.400 177.300 -0.115 0.000 1.153 123 P CA 1.344 64.391 63.100 -0.089 0.000 0.853 123 P CB 0.054 31.697 31.700 -0.094 0.000 0.788 124 L N -2.637 118.494 121.223 -0.152 0.000 2.463 124 L HA 0.202 4.541 4.340 -0.001 0.000 0.219 124 L C 1.484 178.294 176.870 -0.101 0.000 1.088 124 L CA 0.387 55.134 54.840 -0.155 0.000 0.849 124 L CB -0.839 41.062 42.059 -0.263 0.000 1.012 124 L HN -0.026 nan 8.230 nan 0.000 0.468 128 E N 0.816 121.022 120.200 0.010 0.000 2.106 128 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 128 E C 1.986 178.618 176.600 0.054 0.000 0.984 128 E CA 0.620 57.036 56.400 0.027 0.000 0.806 128 E CB 0.213 29.924 29.700 0.017 0.000 0.750 128 E HN 0.186 nan 8.360 nan 0.000 0.458 129 L N 0.704 121.960 121.223 0.056 0.000 2.017 129 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 129 L C 2.671 179.590 176.870 0.082 0.000 1.073 129 L CA 2.225 57.119 54.840 0.090 0.000 0.745 129 L CB -1.501 40.605 42.059 0.078 0.000 0.894 129 L HN 0.224 nan 8.230 nan 0.000 0.432 130 T N -4.130 110.457 114.554 0.055 0.000 2.985 130 T HA 0.064 4.413 4.350 -0.001 0.000 0.266 130 T C 1.570 176.296 174.700 0.044 0.000 1.076 130 T CA 0.666 62.795 62.100 0.048 0.000 1.135 130 T CB -0.654 68.234 68.868 0.032 0.000 0.890 130 T HN 0.290 nan 8.240 nan 0.000 0.480 131 G N 1.776 110.600 108.800 0.040 0.000 2.908 131 G HA2 0.125 4.085 3.960 -0.001 0.000 0.188 131 G HA3 0.125 4.085 3.960 -0.001 0.000 0.188 131 G C 0.728 175.654 174.900 0.043 0.000 1.903 131 G CA 0.463 45.584 45.100 0.035 0.000 0.883 131 G HN 0.367 nan 8.290 nan 0.000 0.515 132 D N -0.079 120.346 120.400 0.042 0.000 2.149 132 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 132 D C 2.272 178.609 176.300 0.062 0.000 0.990 132 D CA 0.583 54.609 54.000 0.044 0.000 0.839 132 D CB -0.154 40.669 40.800 0.038 0.000 0.948 132 D HN 0.129 nan 8.370 nan 0.000 0.460 133 L N 1.075 122.348 121.223 0.084 0.000 1.976 133 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 133 L C 2.031 178.979 176.870 0.129 0.000 1.071 133 L CA 1.875 56.790 54.840 0.124 0.000 0.746 133 L CB -0.570 41.586 42.059 0.161 0.000 0.890 133 L HN -0.124 nan 8.230 nan 0.000 0.432 134 K N -0.740 119.727 120.400 0.113 0.000 2.059 134 K HA -0.264 4.055 4.320 -0.001 0.000 0.212 134 K C 1.946 178.582 176.600 0.061 0.000 1.050 134 K CA 1.832 58.175 56.287 0.094 0.000 0.927 134 K CB -0.376 32.167 32.500 0.072 0.000 0.714 134 K HN 0.489 nan 8.250 nan 0.000 0.447 135 A N 1.052 123.900 122.820 0.047 0.000 1.902 135 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 135 A C 2.059 179.654 177.584 0.019 0.000 1.181 135 A CA 1.500 53.552 52.037 0.025 0.000 0.623 135 A CB -0.578 18.434 19.000 0.021 0.000 0.818 135 A HN 0.423 nan 8.150 nan 0.000 0.443 136 L N -0.384 120.860 121.223 0.035 0.000 2.093 136 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 136 L C 1.973 178.849 176.870 0.011 0.000 1.085 136 L CA 1.531 56.385 54.840 0.025 0.000 0.755 136 L CB -0.247 41.839 42.059 0.045 0.000 0.904 136 L HN 0.328 nan 8.230 nan 0.000 0.435 137 I N -0.569 120.024 120.570 0.039 0.000 2.500 137 I HA -0.157 4.012 4.170 -0.001 0.000 0.252 137 I C 2.008 178.093 176.117 -0.053 0.000 1.142 137 I CA 0.781 62.083 61.300 0.003 0.000 1.451 137 I CB -1.437 36.598 38.000 0.059 0.000 1.093 137 I HN 0.257 nan 8.210 nan 0.000 0.430 138 D N 1.060 121.442 120.400 -0.030 0.000 2.092 138 D HA -0.247 4.392 4.640 -0.001 0.000 0.193 138 D C 2.050 178.310 176.300 -0.067 0.000 0.994 138 D CA 1.459 55.430 54.000 -0.048 0.000 0.828 138 D CB -0.228 40.556 40.800 -0.026 0.000 0.963 138 D HN 0.422 nan 8.370 nan 0.000 0.450 139 E N 0.308 120.474 120.200 -0.056 0.000 2.070 139 E HA -0.218 4.132 4.350 -0.001 0.000 0.197 139 E C 1.567 178.107 176.600 -0.101 0.000 1.004 139 E CA 1.198 57.556 56.400 -0.070 0.000 0.805 139 E CB 0.237 29.906 29.700 -0.053 0.000 0.744 139 E HN -0.011 nan 8.360 nan 0.000 0.451 140 K N 0.119 120.456 120.400 -0.104 0.000 2.305 140 K HA 0.069 4.388 4.320 -0.001 0.000 0.199 140 K C 2.204 178.712 176.600 -0.154 0.000 1.047 140 K CA 0.462 56.670 56.287 -0.132 0.000 0.976 140 K CB 0.031 32.433 32.500 -0.162 0.000 0.765 140 K HN 0.018 nan 8.250 nan 0.000 0.474 141 S N 1.398 117.009 115.700 -0.149 0.000 2.355 141 S HA -0.102 4.367 4.470 -0.001 0.000 0.222 141 S C 2.118 176.620 174.600 -0.163 0.000 1.031 141 S CA 1.180 59.285 58.200 -0.159 0.000 0.993 141 S CB -0.213 62.893 63.200 -0.156 0.000 0.859 141 S HN 0.423 nan 8.310 nan 0.000 0.453 142 A N 1.517 124.248 122.820 -0.147 0.000 1.903 142 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 142 A C 2.163 179.609 177.584 -0.230 0.000 1.191 142 A CA 1.778 53.723 52.037 -0.154 0.000 0.638 142 A CB -0.934 17.991 19.000 -0.124 0.000 0.823 142 A HN 0.481 nan 8.150 nan 0.000 0.451 143 L N -0.796 120.260 121.223 -0.277 0.000 2.046 143 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 143 L C 2.379 178.773 176.870 -0.794 0.000 1.077 143 L CA 1.660 56.220 54.840 -0.465 0.000 0.747 143 L CB -0.217 41.626 42.059 -0.360 0.000 0.896 143 L HN 0.453 nan 8.230 nan 0.000 0.432 144 I N -0.360 119.884 120.570 -0.543 0.000 2.315 144 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 144 I C 2.665 178.615 176.117 -0.279 0.000 1.117 144 I CA 1.000 61.998 61.300 -0.502 0.000 1.404 144 I CB -0.483 37.479 38.000 -0.063 0.000 1.071 144 I HN 0.285 nan 8.210 nan 0.000 0.419 145 A N 0.882 123.579 122.820 -0.206 0.000 1.972 145 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 145 A C 2.438 179.964 177.584 -0.097 0.000 1.169 145 A CA 1.790 53.762 52.037 -0.108 0.000 0.635 145 A CB -1.388 17.552 19.000 -0.100 0.000 0.810 145 A HN 0.459 nan 8.150 nan 0.000 0.446 146 G N -0.943 107.740 108.800 -0.195 0.000 2.446 146 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.217 146 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.217 146 G C 1.458 176.376 174.900 0.031 0.000 1.168 146 G CA 0.920 45.938 45.100 -0.137 0.000 0.771 146 G HN 0.750 nan 8.290 nan 0.000 0.551 147 W N -0.277 121.022 121.300 -0.001 0.000 2.325 147 W HA -0.085 4.574 4.660 -0.002 0.000 0.299 147 W C 2.598 179.116 176.519 -0.002 0.000 1.215 147 W CA 0.326 57.671 57.345 0.000 0.000 1.244 147 W CB -0.525 28.941 29.460 0.010 0.000 1.140 147 W HN 0.100 nan 8.180 nan 0.000 0.523 148 V N 1.591 121.635 119.914 0.216 0.000 2.346 148 V HA -0.220 3.899 4.120 -0.001 0.000 0.244 148 V C 2.628 178.767 176.094 0.075 0.000 1.037 148 V CA 2.916 65.289 62.300 0.122 0.000 1.029 148 V CB -0.830 31.041 31.823 0.080 0.000 0.663 148 V HN 0.175 nan 8.190 nan 0.000 0.454 149 K N 0.298 120.730 120.400 0.052 0.000 2.074 149 K HA -0.213 4.107 4.320 -0.001 0.000 0.209 149 K C 2.081 178.708 176.600 0.045 0.000 1.048 149 K CA 2.293 58.600 56.287 0.033 0.000 0.926 149 K CB -1.506 31.000 32.500 0.011 0.000 0.713 149 K HN 0.896 nan 8.250 nan 0.000 0.444 150 S N -1.214 114.531 115.700 0.074 0.000 2.671 150 S HA 0.383 4.853 4.470 -0.001 0.000 0.220 150 S C 1.557 176.197 174.600 0.067 0.000 0.951 150 S CA 0.823 59.067 58.200 0.073 0.000 0.932 150 S CB -0.522 62.737 63.200 0.098 0.000 0.777 150 S HN 1.716 nan 8.310 nan 0.000 0.508 151 G N 1.579 110.417 108.800 0.064 0.000 2.179 151 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.257 151 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.257 151 G C 0.697 175.619 174.900 0.038 0.000 1.010 151 G CA 0.675 45.802 45.100 0.044 0.000 0.736 151 G HN 0.568 nan 8.290 nan 0.000 0.513 152 K N -1.162 119.274 120.400 0.060 0.000 2.361 152 K HA 0.359 4.678 4.320 -0.001 0.000 0.196 152 K C 1.002 177.603 176.600 0.002 0.000 1.039 152 K CA 0.401 56.695 56.287 0.012 0.000 1.001 152 K CB 0.335 32.827 32.500 -0.012 0.000 0.795 152 K HN 0.423 nan 8.250 nan 0.000 0.495 153 L N 0.143 121.406 121.223 0.068 0.000 2.354 153 L HA 0.422 4.762 4.340 -0.001 0.000 0.264 153 L C -0.231 176.670 176.870 0.052 0.000 1.008 153 L CA -1.079 53.798 54.840 0.062 0.000 0.819 153 L CB 1.742 43.881 42.059 0.134 0.000 1.339 153 L HN -0.056 nan 8.230 nan 0.000 0.420 154 A N 2.557 125.396 122.820 0.032 0.000 2.475 154 A HA 0.280 4.600 4.320 -0.001 0.000 0.239 154 A C -2.195 175.406 177.584 0.028 0.000 1.087 154 A CA -0.667 51.383 52.037 0.022 0.000 0.779 154 A CB -0.669 18.337 19.000 0.011 0.000 1.036 154 A HN 0.465 nan 8.150 nan 0.000 0.506 155 P HA 0.262 nan 4.420 nan 0.000 0.264 155 P C -1.020 176.285 177.300 0.008 0.000 1.537 155 P CA 0.457 63.565 63.100 0.014 0.000 1.189 155 P CB -0.176 31.528 31.700 0.006 0.000 1.687 156 I N 2.598 123.178 120.570 0.016 0.000 2.785 156 I HA 0.324 4.493 4.170 -0.001 0.000 0.302 156 I C -0.144 175.980 176.117 0.011 0.000 1.069 156 I CA -0.909 60.397 61.300 0.011 0.000 1.045 156 I CB 2.136 40.148 38.000 0.021 0.000 1.236 156 I HN 0.065 nan 8.210 nan 0.000 0.429 157 D N 7.315 127.725 120.400 0.017 0.000 2.274 157 D HA 0.254 4.894 4.640 -0.001 0.000 0.239 157 D C -1.855 174.430 176.300 -0.026 0.000 1.104 157 D CA -1.142 52.872 54.000 0.024 0.000 0.840 157 D CB 1.798 42.666 40.800 0.114 0.000 1.100 157 D HN 0.236 nan 8.370 nan 0.000 0.477 158 P HA -0.162 nan 4.420 nan 0.000 0.216 158 P C 1.282 178.383 177.300 -0.332 0.000 1.150 158 P CA 1.366 64.375 63.100 -0.152 0.000 0.837 158 P CB 0.456 32.071 31.700 -0.142 0.000 0.786 159 Q N -1.775 117.741 119.800 -0.473 0.000 2.084 159 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 159 Q C 2.170 177.350 176.000 -1.367 0.000 0.978 159 Q CA 1.129 56.369 55.803 -0.938 0.000 0.844 159 Q CB -0.588 27.619 28.738 -0.884 0.000 0.898 159 Q HN 0.506 nan 8.270 nan 0.000 0.426 160 H N 0.235 118.910 119.070 -0.658 0.000 2.389 160 H HA -0.091 4.465 4.556 -0.001 0.000 0.299 160 H C 2.234 177.384 175.328 -0.297 0.000 1.081 160 H CA 1.193 57.002 56.048 -0.399 0.000 1.345 160 H CB -0.140 29.532 29.762 -0.149 0.000 1.393 160 H HN 0.177 nan 8.280 nan 0.000 0.520 161 L N 1.197 122.327 121.223 -0.155 0.000 2.012 161 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 161 L C 2.247 178.987 176.870 -0.218 0.000 1.073 161 L CA 1.385 56.152 54.840 -0.120 0.000 0.748 161 L CB -0.848 41.175 42.059 -0.061 0.000 0.891 161 L HN 0.099 nan 8.230 nan 0.000 0.431 162 I N -1.210 119.111 120.570 -0.414 0.000 2.226 162 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 162 I C 1.033 176.696 176.117 -0.757 0.000 1.100 162 I CA 0.201 61.126 61.300 -0.626 0.000 1.374 162 I CB -0.351 37.148 38.000 -0.836 0.000 1.057 162 I HN 0.065 nan 8.210 nan 0.000 0.413 166 W N 2.370 123.567 121.300 -0.172 0.000 2.335 166 W HA -0.072 4.586 4.660 -0.003 0.000 0.311 166 W C 2.700 179.116 176.519 -0.172 0.000 1.213 166 W CA 1.836 59.033 57.345 -0.247 0.000 1.274 166 W CB -1.221 28.119 29.460 -0.200 0.000 1.148 166 W HN 0.251 nan 8.180 nan 0.000 0.498 167 A N 0.495 123.411 122.820 0.161 0.000 1.873 167 A HA -0.189 4.130 4.320 -0.001 0.000 0.215 167 A C 2.210 179.832 177.584 0.063 0.000 1.186 167 A CA 2.896 54.986 52.037 0.090 0.000 0.616 167 A CB -1.188 17.848 19.000 0.059 0.000 0.823 167 A HN 0.267 nan 8.150 nan 0.000 0.442 168 S N -0.370 115.358 115.700 0.047 0.000 2.414 168 S HA -0.134 4.335 4.470 -0.001 0.000 0.227 168 S C 1.924 176.649 174.600 0.207 0.000 1.022 168 S CA 1.726 59.965 58.200 0.064 0.000 0.958 168 S CB -1.119 62.100 63.200 0.032 0.000 0.797 168 S HN 0.767 nan 8.310 nan 0.000 0.493 169 T N -0.129 114.504 114.554 0.132 0.000 2.937 169 T HA 0.069 4.419 4.350 -0.001 0.000 0.260 169 T C 1.863 176.684 174.700 0.201 0.000 1.051 169 T CA 0.707 62.899 62.100 0.153 0.000 1.141 169 T CB -0.535 68.336 68.868 0.005 0.000 0.879 169 T HN 0.400 nan 8.240 nan 0.000 0.459 170 Q N -0.219 119.642 119.800 0.102 0.000 2.297 170 Q HA -0.016 4.323 4.340 -0.001 0.000 0.204 170 Q C 2.041 178.169 176.000 0.213 0.000 0.962 170 Q CA 1.035 56.908 55.803 0.115 0.000 0.879 170 Q CB -0.321 28.397 28.738 -0.034 0.000 0.947 170 Q HN 0.751 nan 8.270 nan 0.000 0.462 171 H N -0.662 118.461 119.070 0.088 0.000 2.390 171 H HA -0.202 4.356 4.556 0.005 0.000 0.298 171 H C 0.999 176.321 175.328 -0.010 0.000 1.106 171 H CA 1.852 57.885 56.048 -0.025 0.000 1.297 171 H CB 0.033 29.612 29.762 -0.306 0.000 1.375 171 H HN 0.318 nan 8.280 nan 0.000 0.509 172 Y N -0.778 119.634 120.300 0.187 0.000 2.373 172 Y HA 0.008 4.553 4.550 -0.008 0.000 0.293 172 Y C 2.568 178.562 175.900 0.156 0.000 1.129 172 Y CA 0.766 58.975 58.100 0.183 0.000 1.226 172 Y CB -0.225 38.366 38.460 0.219 0.000 1.000 172 Y HN 0.379 nan 8.280 nan 0.000 0.549 173 A N 0.085 123.069 122.820 0.273 0.000 1.850 173 A HA -0.094 4.225 4.320 -0.001 0.000 0.212 173 A C 1.745 179.409 177.584 0.134 0.000 1.208 173 A CA 1.617 53.778 52.037 0.206 0.000 0.609 173 A CB -0.575 18.562 19.000 0.228 0.000 0.860 173 A HN 0.265 nan 8.150 nan 0.000 0.448 174 D N -0.684 119.806 120.400 0.149 0.000 2.144 174 D HA -0.053 4.587 4.640 -0.001 0.000 0.200 174 D C 0.498 176.753 176.300 -0.075 0.000 0.978 174 D CA 1.036 55.090 54.000 0.089 0.000 0.833 174 D CB -0.263 40.660 40.800 0.205 0.000 0.961 174 D HN 0.430 nan 8.370 nan 0.000 0.470 175 F N 0.323 120.111 119.950 -0.270 0.000 2.750 175 F HA 0.449 4.980 4.527 0.006 0.000 0.297 175 F C 1.806 177.481 175.800 -0.207 0.000 1.138 175 F CA -0.765 57.041 58.000 -0.323 0.000 1.346 175 F CB -0.336 38.249 39.000 -0.691 0.000 0.965 175 F HN -0.152 nan 8.300 nan 0.000 0.514 176 A N 1.042 123.876 122.820 0.024 0.000 1.915 176 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 176 A C -0.190 177.415 177.584 0.036 0.000 1.198 176 A CA 2.070 54.143 52.037 0.061 0.000 0.647 176 A CB -1.747 17.294 19.000 0.070 0.000 0.825 176 A HN 0.249 nan 8.150 nan 0.000 0.456 177 P HA -0.147 nan 4.420 nan 0.000 0.217 177 P C 1.701 179.012 177.300 0.017 0.000 1.150 177 P CA 1.527 64.626 63.100 -0.002 0.000 0.832 177 P CB -0.065 31.618 31.700 -0.029 0.000 0.787 178 Q N -0.259 119.565 119.800 0.041 0.000 2.049 178 Q HA -0.100 4.239 4.340 -0.001 0.000 0.198 178 Q C 1.938 177.987 176.000 0.081 0.000 0.971 178 Q CA 1.361 57.211 55.803 0.078 0.000 0.833 178 Q CB -0.451 28.382 28.738 0.158 0.000 0.896 178 Q HN -0.026 nan 8.270 nan 0.000 0.434 179 V N 1.172 121.139 119.914 0.088 0.000 2.287 179 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 179 V C 2.216 178.344 176.094 0.056 0.000 1.053 179 V CA 2.321 64.690 62.300 0.116 0.000 1.027 179 V CB -0.701 31.229 31.823 0.177 0.000 0.646 179 V HN 0.484 nan 8.190 nan 0.000 0.447 180 E N 0.091 120.303 120.200 0.019 0.000 2.085 180 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 180 E C 2.249 178.838 176.600 -0.019 0.000 0.994 180 E CA 1.393 57.772 56.400 -0.034 0.000 0.801 180 E CB -0.282 29.402 29.700 -0.027 0.000 0.743 180 E HN 0.567 nan 8.360 nan 0.000 0.453 181 A N 0.539 123.363 122.820 0.006 0.000 1.940 181 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 181 A C 2.344 179.938 177.584 0.016 0.000 1.176 181 A CA 1.804 53.848 52.037 0.010 0.000 0.631 181 A CB -0.635 18.377 19.000 0.020 0.000 0.814 181 A HN 0.353 nan 8.150 nan 0.000 0.446 182 V N -3.328 116.604 119.914 0.030 0.000 3.307 182 V HA 0.063 4.183 4.120 -0.001 0.000 0.253 182 V C 1.842 177.956 176.094 0.035 0.000 1.149 182 V CA 2.373 64.697 62.300 0.039 0.000 1.112 182 V CB -0.030 31.829 31.823 0.059 0.000 0.777 182 V HN 0.385 nan 8.190 nan 0.000 0.464 183 T N -0.200 114.361 114.554 0.011 0.000 3.042 183 T HA 0.355 4.705 4.350 -0.001 0.000 0.245 183 T C 1.420 176.070 174.700 -0.085 0.000 1.029 183 T CA 1.111 63.200 62.100 -0.018 0.000 1.120 183 T CB 0.202 69.025 68.868 -0.076 0.000 0.917 183 T HN 1.101 nan 8.240 nan 0.000 0.467 184 G N 1.323 110.064 108.800 -0.100 0.000 2.179 184 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.260 184 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.260 184 G C 0.126 174.921 174.900 -0.175 0.000 0.977 184 G CA 0.175 45.214 45.100 -0.102 0.000 0.641 184 G HN 0.937 nan 8.290 nan 0.000 0.533 185 A N -0.768 121.850 122.820 -0.337 0.000 2.423 185 A HA 1.024 5.344 4.320 -0.001 0.000 0.304 185 A C 0.175 177.468 177.584 -0.485 0.000 1.104 185 A CA 0.652 52.376 52.037 -0.521 0.000 0.757 185 A CB 1.618 20.007 19.000 -1.019 0.000 1.313 185 A HN 1.734 nan 8.150 nan 0.000 0.423 186 T N -1.479 112.919 114.554 -0.261 0.000 2.883 186 T HA 0.550 4.899 4.350 -0.001 0.000 0.284 186 T C 0.758 175.580 174.700 0.203 0.000 1.041 186 T CA -0.668 61.423 62.100 -0.015 0.000 1.007 186 T CB 0.539 69.428 68.868 0.034 0.000 1.220 186 T HN 0.386 nan 8.240 nan 0.000 0.552 187 L N -0.156 121.270 121.223 0.338 0.000 2.456 187 L HA 0.089 4.429 4.340 -0.001 0.000 0.224 187 L C 2.840 179.864 176.870 0.257 0.000 1.148 187 L CA 0.742 55.839 54.840 0.429 0.000 0.825 187 L CB -0.440 41.858 42.059 0.398 0.000 0.937 187 L HN 0.643 nan 8.230 nan 0.000 0.450 188 R N -0.265 120.319 120.500 0.140 0.000 2.236 188 R HA -0.025 4.315 4.340 -0.001 0.000 0.208 188 R C -0.064 176.275 176.300 0.066 0.000 1.036 188 R CA 0.291 56.421 56.100 0.050 0.000 1.001 188 R CB -0.009 30.301 30.300 0.016 0.000 0.896 188 R HN 0.309 nan 8.270 nan 0.000 0.464 189 D N 1.230 121.708 120.400 0.130 0.000 2.338 189 D HA -0.015 4.625 4.640 -0.001 0.000 0.255 189 D C 0.404 176.831 176.300 0.210 0.000 1.237 189 D CA 0.233 54.319 54.000 0.143 0.000 0.883 189 D CB 1.407 42.291 40.800 0.140 0.000 1.087 189 D HN 0.095 nan 8.370 nan 0.000 0.485 190 E N 0.940 121.221 120.200 0.135 0.000 2.118 190 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 190 E C 1.882 178.603 176.600 0.203 0.000 0.992 190 E CA 0.751 57.236 56.400 0.142 0.000 0.804 190 E CB 0.162 29.901 29.700 0.066 0.000 0.741 190 E HN 0.261 nan 8.360 nan 0.000 0.458 191 V N 0.161 120.176 119.914 0.168 0.000 2.302 191 V HA -0.175 3.944 4.120 -0.001 0.000 0.243 191 V C 1.855 178.039 176.094 0.151 0.000 1.036 191 V CA 1.565 63.947 62.300 0.136 0.000 1.020 191 V CB -0.438 31.451 31.823 0.110 0.000 0.657 191 V HN 0.255 nan 8.190 nan 0.000 0.453 192 F N 0.510 120.501 119.950 0.067 0.000 2.126 192 F HA -0.259 4.263 4.527 -0.008 0.000 0.299 192 F C 2.116 177.932 175.800 0.027 0.000 1.096 192 F CA 1.847 59.874 58.000 0.046 0.000 1.255 192 F CB -0.502 38.537 39.000 0.065 0.000 0.997 192 F HN 0.202 nan 8.300 nan 0.000 0.479 193 F N 1.391 121.354 119.950 0.022 0.000 2.087 193 F HA -0.312 4.217 4.527 0.004 0.000 0.299 193 F C 2.222 177.897 175.800 -0.207 0.000 1.100 193 F CA 2.451 60.389 58.000 -0.103 0.000 1.226 193 F CB -1.053 37.946 39.000 -0.002 0.000 0.983 193 F HN 0.055 nan 8.300 nan 0.000 0.479 194 N N -0.291 118.328 118.700 -0.134 0.000 2.216 194 N HA -0.140 4.599 4.740 -0.001 0.000 0.183 194 N C 1.864 177.198 175.510 -0.294 0.000 1.017 194 N CA 1.166 54.087 53.050 -0.214 0.000 0.861 194 N CB -0.229 38.258 38.487 -0.001 0.000 0.986 194 N HN 0.448 nan 8.380 nan 0.000 0.428 195 Q N -0.651 118.988 119.800 -0.268 0.000 2.077 195 Q HA -0.175 4.165 4.340 -0.001 0.000 0.206 195 Q C 1.649 177.385 176.000 -0.440 0.000 0.989 195 Q CA 2.065 57.690 55.803 -0.296 0.000 0.853 195 Q CB -0.290 28.281 28.738 -0.278 0.000 0.907 195 Q HN 0.452 nan 8.270 nan 0.000 0.418 196 T N 0.486 114.618 114.554 -0.705 0.000 2.652 196 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 196 T C 2.008 176.352 174.700 -0.593 0.000 1.039 196 T CA 1.495 63.124 62.100 -0.785 0.000 1.153 196 T CB -0.407 67.776 68.868 -1.142 0.000 0.863 196 T HN 0.060 nan 8.240 nan 0.000 0.428 197 V N 1.543 121.065 119.914 -0.652 0.000 2.282 197 V HA -0.223 3.897 4.120 -0.001 0.000 0.249 197 V C 2.526 178.445 176.094 -0.292 0.000 1.057 197 V CA 1.838 63.849 62.300 -0.481 0.000 1.032 197 V CB -0.625 30.882 31.823 -0.527 0.000 0.645 197 V HN 0.559 nan 8.190 nan 0.000 0.447 198 E N -0.196 119.847 120.200 -0.262 0.000 2.110 198 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 198 E C 2.109 178.622 176.600 -0.146 0.000 0.988 198 E CA 1.152 57.450 56.400 -0.169 0.000 0.804 198 E CB -0.168 29.449 29.700 -0.138 0.000 0.745 198 E HN 0.609 nan 8.360 nan 0.000 0.458 199 N N 0.415 119.011 118.700 -0.174 0.000 2.250 199 N HA -0.108 4.632 4.740 -0.001 0.000 0.181 199 N C 2.027 177.475 175.510 -0.102 0.000 1.017 199 N CA 0.946 53.921 53.050 -0.125 0.000 0.866 199 N CB 0.187 38.602 38.487 -0.121 0.000 0.985 199 N HN 0.100 nan 8.380 nan 0.000 0.429 200 V N 0.878 120.715 119.914 -0.129 0.000 2.667 200 V HA -0.125 3.995 4.120 -0.001 0.000 0.252 200 V C 1.931 177.980 176.094 -0.075 0.000 1.065 200 V CA 1.357 63.605 62.300 -0.085 0.000 1.083 200 V CB -0.280 31.501 31.823 -0.070 0.000 0.692 200 V HN 0.177 nan 8.190 nan 0.000 0.468 201 Q N -0.010 119.736 119.800 -0.091 0.000 2.050 201 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 201 Q C 2.496 178.465 176.000 -0.052 0.000 0.980 201 Q CA 2.240 58.004 55.803 -0.065 0.000 0.840 201 Q CB -0.252 28.442 28.738 -0.072 0.000 0.898 201 Q HN 0.656 nan 8.270 nan 0.000 0.424 202 R N 0.507 120.972 120.500 -0.059 0.000 2.073 202 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 202 R C 2.151 178.428 176.300 -0.038 0.000 1.134 202 R CA 1.259 57.331 56.100 -0.047 0.000 0.952 202 R CB -0.146 30.124 30.300 -0.050 0.000 0.850 202 R HN 0.214 nan 8.270 nan 0.000 0.433 203 I N 0.316 120.863 120.570 -0.039 0.000 2.110 203 I HA -0.302 3.868 4.170 -0.001 0.000 0.236 203 I C 2.337 178.438 176.117 -0.027 0.000 1.068 203 I CA 1.385 62.666 61.300 -0.032 0.000 1.333 203 I CB -0.343 37.637 38.000 -0.033 0.000 1.054 203 I HN 0.191 nan 8.210 nan 0.000 0.402 204 I N 0.637 121.191 120.570 -0.026 0.000 2.127 204 I HA -0.305 3.864 4.170 -0.001 0.000 0.241 204 I C 2.545 178.656 176.117 -0.010 0.000 1.075 204 I CA 1.379 62.669 61.300 -0.016 0.000 1.334 204 I CB -0.355 37.637 38.000 -0.013 0.000 1.040 204 I HN 0.191 nan 8.210 nan 0.000 0.405 205 I N 0.646 121.208 120.570 -0.013 0.000 2.163 205 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 205 I C 2.603 178.710 176.117 -0.018 0.000 1.085 205 I CA 1.686 62.978 61.300 -0.013 0.000 1.347 205 I CB -1.322 36.664 38.000 -0.023 0.000 1.044 205 I HN 0.313 nan 8.210 nan 0.000 0.408 206 E N 0.610 120.797 120.200 -0.022 0.000 2.150 206 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 206 E C 2.280 178.870 176.600 -0.017 0.000 0.985 206 E CA 1.145 57.532 56.400 -0.021 0.000 0.814 206 E CB -0.478 29.208 29.700 -0.024 0.000 0.752 206 E HN 0.540 nan 8.360 nan 0.000 0.466 207 G N 1.586 110.377 108.800 -0.015 0.000 2.443 207 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.219 207 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.219 207 G C 1.623 176.519 174.900 -0.007 0.000 1.131 207 G CA 0.821 45.914 45.100 -0.013 0.000 0.775 207 G HN 0.426 nan 8.290 nan 0.000 0.547 208 I N -2.824 117.746 120.570 -0.001 0.000 4.018 208 I HA 0.463 4.632 4.170 -0.001 0.000 0.337 208 I C 0.852 176.971 176.117 0.004 0.000 1.327 208 I CA -0.682 60.623 61.300 0.009 0.000 1.100 208 I CB 0.355 38.371 38.000 0.027 0.000 1.025 208 I HN -0.174 nan 8.210 nan 0.000 0.396 209 R N 3.948 124.442 120.500 -0.009 0.000 2.489 209 R HA 0.285 4.625 4.340 -0.001 0.000 0.287 209 R C -2.131 174.163 176.300 -0.012 0.000 1.053 209 R CA -1.456 54.634 56.100 -0.017 0.000 1.036 209 R CB 0.453 30.739 30.300 -0.023 0.000 0.966 209 R HN 0.090 nan 8.270 nan 0.000 0.432 210 P HA 0.078 nan 4.420 nan 0.000 0.268 210 P C -0.652 176.642 177.300 -0.010 0.000 1.204 210 P CA 0.276 63.373 63.100 -0.006 0.000 0.768 210 P CB 0.772 32.468 31.700 -0.006 0.000 0.842 211 R N 0.000 120.496 120.500 -0.007 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 211 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535