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 3juj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKKCLFPAA GYGTRFLPIT KTIPKEMLPI VDKPLIQYAV EEAMEAGCEV DATA SEQUENCE MAIVTGRNKR SLEDYFDTSY EIEHQIQGTN KENALKSIRN IIEKCCFSYV DATA SEQUENCE RQKQMKGLGH AILTGEALIG NEPFAVILAD DLCISHDHPS VLKQMTSLYQ DATA SEQUENCE KYQCSIVAIE EVALEEVSKY GVIRGEWLEE GVYEIKDMVE KPNQEDAPSN DATA SEQUENCE LAVIGRYILT PDIFEILSET KPGKNNEIQI TDALRTQAKR KRIIAYQFKG DATA SEQUENCE KRYDCGSVEG YIEASNAYYK KRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 2.503 123.048 120.570 -0.042 0.000 2.306 2 I HA 0.186 4.357 4.170 0.002 0.000 0.288 2 I C 0.893 176.976 176.117 -0.057 0.000 1.036 2 I CA -0.347 60.903 61.300 -0.083 0.000 1.221 2 I CB 1.444 39.348 38.000 -0.161 0.000 1.385 2 I HN 0.665 nan 8.210 nan 0.000 0.472 3 K N 4.486 124.862 120.400 -0.040 0.000 2.002 3 K HA -0.020 4.301 4.320 0.002 0.000 0.209 3 K C 0.356 176.928 176.600 -0.047 0.000 1.048 3 K CA 1.556 57.819 56.287 -0.040 0.000 0.930 3 K CB 0.019 32.500 32.500 -0.032 0.000 0.714 3 K HN 0.409 nan 8.250 nan 0.000 0.438 4 K N -0.719 119.663 120.400 -0.030 0.000 2.098 4 K HA 0.300 4.621 4.320 0.002 0.000 0.261 4 K C -0.878 175.713 176.600 -0.014 0.000 0.987 4 K CA -0.550 55.722 56.287 -0.025 0.000 0.916 4 K CB 1.756 34.246 32.500 -0.017 0.000 1.039 4 K HN 0.061 nan 8.250 nan 0.000 0.455 5 C N 3.990 123.264 119.300 -0.043 0.000 2.432 5 C HA 0.385 4.846 4.460 0.002 0.000 0.334 5 C C -0.618 174.235 174.990 -0.228 0.000 1.155 5 C CA -0.828 58.094 59.018 -0.159 0.000 1.335 5 C CB -0.124 27.473 27.740 -0.239 0.000 1.964 5 C HN 0.771 nan 8.230 nan 0.000 0.444 6 L N 4.952 126.064 121.223 -0.186 0.000 2.350 6 L HA 0.531 4.873 4.340 0.002 0.000 0.275 6 L C -0.998 175.633 176.870 -0.399 0.000 1.099 6 L CA -0.012 54.759 54.840 -0.116 0.000 0.808 6 L CB 1.053 43.180 42.059 0.114 0.000 1.149 6 L HN 0.697 nan 8.230 nan 0.000 0.442 7 F N 3.936 123.874 119.950 -0.020 0.000 2.564 7 F HA 0.332 4.860 4.527 0.002 0.000 0.368 7 F C -2.043 173.749 175.800 -0.013 0.000 1.127 7 F CA -1.972 56.014 58.000 -0.023 0.000 1.170 7 F CB 0.908 39.901 39.000 -0.012 0.000 1.397 7 F HN 0.288 nan 8.300 nan 0.000 0.493 8 P HA 0.176 nan 4.420 nan 0.000 0.264 8 P C -0.290 177.049 177.300 0.065 0.000 1.236 8 P CA 0.303 63.435 63.100 0.054 0.000 0.811 8 P CB 0.757 32.457 31.700 -0.001 0.000 0.840 9 A N 3.474 126.335 122.820 0.069 0.000 3.365 9 A HA 0.586 4.907 4.320 0.002 0.000 0.258 9 A C 0.869 178.454 177.584 0.003 0.000 0.964 9 A CA 0.117 52.181 52.037 0.045 0.000 0.988 9 A CB 0.012 19.059 19.000 0.078 0.000 1.193 9 A HN 0.409 nan 8.150 nan 0.000 0.508 10 A N -0.295 122.509 122.820 -0.027 0.000 2.138 10 A HA 0.544 4.866 4.320 0.002 0.000 0.203 10 A C 1.459 178.935 177.584 -0.180 0.000 1.286 10 A CA 0.687 52.664 52.037 -0.100 0.000 0.929 10 A CB -0.543 18.405 19.000 -0.087 0.000 0.975 10 A HN 1.576 nan 8.150 nan 0.000 0.480 11 G N -0.327 108.416 108.800 -0.095 0.000 2.215 11 G HA2 -0.037 3.924 3.960 0.002 0.000 0.266 11 G HA3 -0.037 3.924 3.960 0.002 0.000 0.266 11 G C 0.368 175.237 174.900 -0.052 0.000 0.831 11 G CA 0.301 45.367 45.100 -0.056 0.000 1.010 11 G HN 0.381 nan 8.290 nan 0.000 0.346 12 Y N 1.631 121.939 120.300 0.014 0.000 2.554 12 Y HA -0.163 4.389 4.550 0.002 0.000 0.273 12 Y C 2.502 178.409 175.900 0.012 0.000 1.184 12 Y CA 1.111 59.218 58.100 0.011 0.000 1.457 12 Y CB -0.488 37.980 38.460 0.013 0.000 0.961 12 Y HN 0.896 nan 8.280 nan 0.000 0.596 13 G N 0.067 108.941 108.800 0.124 0.000 2.441 13 G HA2 -0.369 3.593 3.960 0.002 0.000 0.298 13 G HA3 -0.369 3.593 3.960 0.002 0.000 0.298 13 G C 1.009 176.008 174.900 0.165 0.000 0.949 13 G CA 0.742 45.896 45.100 0.090 0.000 1.072 13 G HN 0.433 nan 8.290 nan 0.000 0.512 14 T N -0.516 114.136 114.554 0.164 0.000 2.946 14 T HA -0.099 4.252 4.350 0.002 0.000 0.271 14 T C 2.455 177.224 174.700 0.114 0.000 1.104 14 T CA 1.498 63.672 62.100 0.122 0.000 1.114 14 T CB -0.041 68.872 68.868 0.075 0.000 0.867 14 T HN 0.446 nan 8.240 nan 0.000 0.513 15 R N -0.075 120.529 120.500 0.173 0.000 2.280 15 R HA 0.158 4.500 4.340 0.002 0.000 0.207 15 R C 0.548 176.862 176.300 0.024 0.000 1.043 15 R CA 0.632 56.801 56.100 0.115 0.000 1.006 15 R CB -0.163 30.236 30.300 0.164 0.000 0.885 15 R HN 0.350 nan 8.270 nan 0.000 0.467 16 F N -0.709 119.217 119.950 -0.039 0.000 2.668 16 F HA 0.243 4.772 4.527 0.002 0.000 0.301 16 F C 0.026 175.800 175.800 -0.044 0.000 1.106 16 F CA -0.848 57.113 58.000 -0.066 0.000 1.289 16 F CB 0.204 39.126 39.000 -0.131 0.000 1.006 16 F HN -0.145 nan 8.300 nan 0.000 0.535 17 L N 2.750 124.035 121.223 0.104 0.000 2.473 17 L HA 0.124 4.465 4.340 0.002 0.000 0.268 17 L C -0.540 176.345 176.870 0.024 0.000 1.215 17 L CA -1.208 53.667 54.840 0.059 0.000 0.823 17 L CB 0.134 42.215 42.059 0.036 0.000 1.099 17 L HN -0.031 nan 8.230 nan 0.000 0.483 18 P HA -0.008 nan 4.420 nan 0.000 0.230 18 P C 1.802 179.122 177.300 0.033 0.000 1.168 18 P CA 0.508 63.623 63.100 0.024 0.000 0.793 18 P CB 0.407 32.114 31.700 0.011 0.000 0.851 19 I N 0.547 121.140 120.570 0.038 0.000 2.315 19 I HA -0.216 3.955 4.170 0.002 0.000 0.251 19 I C 1.637 177.773 176.117 0.031 0.000 1.125 19 I CA 1.423 62.743 61.300 0.034 0.000 1.392 19 I CB -0.345 37.679 38.000 0.041 0.000 1.065 19 I HN -0.085 nan 8.210 nan 0.000 0.424 20 T N 0.786 115.371 114.554 0.051 0.000 3.155 20 T HA -0.160 4.192 4.350 0.002 0.000 0.264 20 T C 1.719 176.449 174.700 0.051 0.000 1.160 20 T CA 0.921 63.047 62.100 0.044 0.000 1.075 20 T CB -0.238 68.677 68.868 0.078 0.000 0.921 20 T HN 0.447 nan 8.240 nan 0.000 0.533 21 K N 0.206 120.634 120.400 0.046 0.000 2.288 21 K HA -0.045 4.276 4.320 0.002 0.000 0.201 21 K C 1.287 177.907 176.600 0.033 0.000 1.048 21 K CA 1.253 57.568 56.287 0.047 0.000 0.956 21 K CB 0.215 32.733 32.500 0.031 0.000 0.746 21 K HN 0.204 nan 8.250 nan 0.000 0.461 22 T N -0.202 114.362 114.554 0.017 0.000 3.051 22 T HA 0.264 4.615 4.350 0.002 0.000 0.254 22 T C -0.101 174.592 174.700 -0.012 0.000 0.916 22 T CA -0.420 61.681 62.100 0.003 0.000 0.894 22 T CB 0.640 69.508 68.868 -0.001 0.000 1.251 22 T HN -0.040 nan 8.240 nan 0.000 0.517 23 I N 4.759 125.319 120.570 -0.016 0.000 2.312 23 I HA 0.343 4.514 4.170 0.002 0.000 0.290 23 I C -2.451 173.636 176.117 -0.051 0.000 1.008 23 I CA -3.380 57.898 61.300 -0.037 0.000 1.226 23 I CB 0.804 38.779 38.000 -0.040 0.000 1.371 23 I HN -0.038 nan 8.210 nan 0.000 0.468 24 P HA 0.003 nan 4.420 nan 0.000 0.266 24 P C 0.647 177.880 177.300 -0.111 0.000 1.195 24 P CA -0.326 62.732 63.100 -0.069 0.000 0.768 24 P CB 1.328 32.994 31.700 -0.056 0.000 0.838 25 K N 3.037 123.355 120.400 -0.137 0.000 2.059 25 K HA -0.212 4.110 4.320 0.002 0.000 0.212 25 K C 1.524 177.990 176.600 -0.223 0.000 1.050 25 K CA 2.023 58.163 56.287 -0.244 0.000 0.927 25 K CB -0.749 31.600 32.500 -0.252 0.000 0.714 25 K HN 0.400 nan 8.250 nan 0.000 0.447 26 E N -0.407 119.713 120.200 -0.132 0.000 2.396 26 E HA -0.103 4.249 4.350 0.002 0.000 0.200 26 E C 1.386 177.919 176.600 -0.110 0.000 1.023 26 E CA 0.699 57.048 56.400 -0.086 0.000 0.857 26 E CB -0.067 29.622 29.700 -0.017 0.000 0.775 26 E HN 0.213 nan 8.360 nan 0.000 0.525 27 M N -0.062 119.453 119.600 -0.141 0.000 2.431 27 M HA 0.168 4.649 4.480 0.002 0.000 0.237 27 M C -0.075 176.129 176.300 -0.159 0.000 1.130 27 M CA -0.006 55.184 55.300 -0.183 0.000 1.002 27 M CB -0.186 32.310 32.600 -0.172 0.000 1.524 27 M HN 0.029 nan 8.290 nan 0.000 0.482 28 L N 3.585 124.719 121.223 -0.148 0.000 2.416 28 L HA 0.145 4.487 4.340 0.002 0.000 0.272 28 L C -1.758 175.120 176.870 0.012 0.000 1.161 28 L CA -1.262 53.518 54.840 -0.101 0.000 0.845 28 L CB 0.170 42.061 42.059 -0.281 0.000 1.119 28 L HN -0.040 nan 8.230 nan 0.000 0.464 29 P HA 0.107 nan 4.420 nan 0.000 0.278 29 P C 0.265 177.643 177.300 0.131 0.000 1.238 29 P CA -0.452 62.690 63.100 0.071 0.000 0.794 29 P CB 1.959 33.680 31.700 0.035 0.000 0.955 30 I N 2.383 122.996 120.570 0.071 0.000 2.883 30 I HA -0.098 4.073 4.170 0.002 0.000 0.230 30 I C 2.181 178.272 176.117 -0.042 0.000 1.052 30 I CA 1.303 62.572 61.300 -0.050 0.000 1.434 30 I CB -1.177 36.733 38.000 -0.150 0.000 1.269 30 I HN 0.211 nan 8.210 nan 0.000 0.436 31 V N -0.314 119.617 119.914 0.028 0.000 2.602 31 V HA 0.145 4.266 4.120 0.002 0.000 0.235 31 V C 0.915 177.029 176.094 0.033 0.000 1.087 31 V CA 1.226 63.551 62.300 0.042 0.000 1.117 31 V CB -0.689 31.211 31.823 0.127 0.000 0.820 31 V HN 0.490 nan 8.190 nan 0.000 0.490 32 D N -1.833 118.595 120.400 0.047 0.000 2.530 32 D HA 0.217 4.859 4.640 0.002 0.000 0.253 32 D C 0.210 176.510 176.300 -0.000 0.000 1.338 32 D CA -0.181 53.833 54.000 0.024 0.000 0.806 32 D CB -0.070 40.750 40.800 0.034 0.000 1.160 32 D HN 0.440 nan 8.370 nan 0.000 0.514 33 K N 1.606 122.001 120.400 -0.008 0.000 2.221 33 K HA 0.463 4.785 4.320 0.002 0.000 0.258 33 K C -2.695 173.853 176.600 -0.086 0.000 0.944 33 K CA -2.099 54.130 56.287 -0.096 0.000 0.823 33 K CB 2.316 34.648 32.500 -0.280 0.000 1.113 33 K HN -0.035 nan 8.250 nan 0.000 0.431 34 P HA -0.014 nan 4.420 nan 0.000 0.274 34 P C 0.522 177.804 177.300 -0.031 0.000 1.231 34 P CA -0.457 62.501 63.100 -0.236 0.000 0.790 34 P CB 0.790 32.142 31.700 -0.579 0.000 0.951 35 L N 3.109 124.354 121.223 0.037 0.000 1.990 35 L HA -0.208 4.133 4.340 0.002 0.000 0.213 35 L C 2.470 179.444 176.870 0.173 0.000 1.072 35 L CA 1.747 56.670 54.840 0.139 0.000 0.755 35 L CB -1.601 40.475 42.059 0.028 0.000 0.889 35 L HN 0.360 nan 8.230 nan 0.000 0.432 36 I N -0.689 119.926 120.570 0.075 0.000 2.399 36 I HA -0.348 3.824 4.170 0.002 0.000 0.254 36 I C 2.541 178.783 176.117 0.207 0.000 1.146 36 I CA 1.555 62.931 61.300 0.126 0.000 1.412 36 I CB -0.369 37.697 38.000 0.111 0.000 1.076 36 I HN 0.524 nan 8.210 nan 0.000 0.432 37 Q N -0.982 118.915 119.800 0.161 0.000 2.167 37 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 37 Q C 2.107 178.180 176.000 0.121 0.000 0.970 37 Q CA 1.596 57.517 55.803 0.196 0.000 0.855 37 Q CB -0.274 28.490 28.738 0.043 0.000 0.911 37 Q HN 0.604 nan 8.270 nan 0.000 0.438 38 Y N 0.076 120.439 120.300 0.105 0.000 2.181 38 Y HA -0.180 4.372 4.550 0.002 0.000 0.288 38 Y C 2.430 178.415 175.900 0.142 0.000 1.146 38 Y CA 1.224 59.385 58.100 0.100 0.000 1.164 38 Y CB -0.510 37.976 38.460 0.042 0.000 0.982 38 Y HN 0.286 nan 8.280 nan 0.000 0.515 39 A N -0.169 122.853 122.820 0.337 0.000 1.835 39 A HA -0.180 4.142 4.320 0.002 0.000 0.215 39 A C 2.390 180.207 177.584 0.388 0.000 1.199 39 A CA 2.204 54.456 52.037 0.358 0.000 0.615 39 A CB -1.327 17.948 19.000 0.458 0.000 0.838 39 A HN 0.210 nan 8.150 nan 0.000 0.444 40 V N 0.401 120.479 119.914 0.272 0.000 2.380 40 V HA -0.284 3.837 4.120 0.002 0.000 0.251 40 V C 2.631 178.827 176.094 0.169 0.000 1.063 40 V CA 2.579 64.974 62.300 0.157 0.000 1.055 40 V CB -0.875 30.892 31.823 -0.094 0.000 0.657 40 V HN 0.755 nan 8.190 nan 0.000 0.455 41 E N 0.615 120.919 120.200 0.174 0.000 2.077 41 E HA -0.254 4.098 4.350 0.002 0.000 0.193 41 E C 2.145 178.827 176.600 0.136 0.000 0.989 41 E CA 1.989 58.473 56.400 0.140 0.000 0.800 41 E CB -0.287 29.485 29.700 0.121 0.000 0.746 41 E HN 0.699 nan 8.360 nan 0.000 0.452 42 E N -0.360 119.939 120.200 0.166 0.000 2.012 42 E HA -0.231 4.121 4.350 0.002 0.000 0.197 42 E C 2.026 178.684 176.600 0.098 0.000 1.007 42 E CA 1.362 57.843 56.400 0.134 0.000 0.816 42 E CB -0.408 29.374 29.700 0.136 0.000 0.762 42 E HN 0.316 nan 8.360 nan 0.000 0.451 43 A N 1.297 124.187 122.820 0.116 0.000 1.927 43 A HA -0.294 4.028 4.320 0.002 0.000 0.220 43 A C 2.276 179.885 177.584 0.042 0.000 1.185 43 A CA 2.237 54.316 52.037 0.069 0.000 0.639 43 A CB -0.815 18.269 19.000 0.140 0.000 0.820 43 A HN 0.571 nan 8.150 nan 0.000 0.451 44 M N -0.398 119.233 119.600 0.053 0.000 2.086 44 M HA -0.196 4.285 4.480 0.002 0.000 0.261 44 M C 1.753 178.068 176.300 0.025 0.000 1.067 44 M CA 2.288 57.600 55.300 0.020 0.000 1.116 44 M CB -0.307 32.309 32.600 0.027 0.000 1.348 44 M HN 0.538 nan 8.290 nan 0.000 0.407 45 E N 0.069 120.295 120.200 0.044 0.000 2.338 45 E HA -0.079 4.272 4.350 0.002 0.000 0.197 45 E C 1.512 178.131 176.600 0.031 0.000 1.007 45 E CA 0.732 57.157 56.400 0.042 0.000 0.849 45 E CB -0.135 29.601 29.700 0.060 0.000 0.774 45 E HN 0.641 nan 8.360 nan 0.000 0.506 46 A N 0.341 123.175 122.820 0.023 0.000 2.251 46 A HA 0.319 4.640 4.320 0.002 0.000 0.209 46 A C 1.724 179.305 177.584 -0.005 0.000 1.187 46 A CA 0.706 52.748 52.037 0.008 0.000 0.823 46 A CB -0.160 18.839 19.000 -0.002 0.000 0.846 46 A HN 0.327 nan 8.150 nan 0.000 0.486 47 G N -1.826 106.971 108.800 -0.004 0.000 2.213 47 G HA2 -0.263 3.699 3.960 0.002 0.000 0.236 47 G HA3 -0.263 3.699 3.960 0.002 0.000 0.236 47 G C 0.378 175.263 174.900 -0.025 0.000 0.991 47 G CA -0.071 45.022 45.100 -0.012 0.000 0.629 47 G HN 0.594 nan 8.290 nan 0.000 0.517 48 C N 1.231 120.512 119.300 -0.032 0.000 2.611 48 C HA 0.427 4.889 4.460 0.002 0.000 0.416 48 C C 1.723 176.672 174.990 -0.068 0.000 1.366 48 C CA 1.013 60.002 59.018 -0.049 0.000 1.761 48 C CB 0.427 28.140 27.740 -0.046 0.000 2.619 48 C HN 0.639 nan 8.230 nan 0.000 0.606 49 E N 0.541 120.690 120.200 -0.085 0.000 2.421 49 E HA 0.112 4.463 4.350 0.002 0.000 0.209 49 E C -0.462 176.032 176.600 -0.178 0.000 0.871 49 E CA 0.274 56.608 56.400 -0.111 0.000 1.064 49 E CB 0.504 30.159 29.700 -0.075 0.000 1.075 49 E HN 0.493 nan 8.360 nan 0.000 0.513 50 V N 3.101 122.918 119.914 -0.162 0.000 2.357 50 V HA 0.239 4.360 4.120 0.002 0.000 0.284 50 V C -0.420 175.549 176.094 -0.208 0.000 1.018 50 V CA -0.495 61.681 62.300 -0.207 0.000 0.841 50 V CB 1.395 33.139 31.823 -0.132 0.000 0.991 50 V HN 0.216 nan 8.190 nan 0.000 0.437 51 M N 4.596 123.963 119.600 -0.388 0.000 2.151 51 M HA 0.443 4.924 4.480 0.002 0.000 0.349 51 M C 0.298 176.509 176.300 -0.148 0.000 1.284 51 M CA -0.389 54.781 55.300 -0.218 0.000 1.173 51 M CB 0.721 32.904 32.600 -0.694 0.000 1.469 51 M HN 0.640 nan 8.290 nan 0.000 0.439 52 A N 6.199 129.036 122.820 0.028 0.000 2.391 52 A HA 0.618 4.940 4.320 0.002 0.000 0.316 52 A C 0.074 177.708 177.584 0.084 0.000 1.381 52 A CA -0.460 51.557 52.037 -0.032 0.000 0.998 52 A CB -0.233 18.741 19.000 -0.043 0.000 1.147 52 A HN 0.834 nan 8.150 nan 0.000 0.545 53 I N 2.761 123.287 120.570 -0.073 0.000 2.331 53 I HA 0.201 4.372 4.170 0.002 0.000 0.292 53 I C -0.299 175.864 176.117 0.076 0.000 0.998 53 I CA -0.606 60.717 61.300 0.038 0.000 1.267 53 I CB 1.890 39.862 38.000 -0.048 0.000 1.386 53 I HN 0.239 nan 8.210 nan 0.000 0.476 54 V N 5.840 125.823 119.914 0.115 0.000 2.258 54 V HA 0.093 4.214 4.120 0.002 0.000 0.258 54 V C 0.780 176.933 176.094 0.098 0.000 1.121 54 V CA -0.494 61.861 62.300 0.090 0.000 0.942 54 V CB 0.163 32.022 31.823 0.061 0.000 1.170 54 V HN 0.911 nan 8.190 nan 0.000 0.487 55 T N 1.583 116.215 114.554 0.129 0.000 2.698 55 T HA 0.665 5.016 4.350 0.002 0.000 0.295 55 T C 0.768 175.488 174.700 0.033 0.000 1.007 55 T CA 0.349 62.504 62.100 0.092 0.000 0.980 55 T CB 1.991 70.927 68.868 0.112 0.000 1.036 55 T HN 0.613 nan 8.240 nan 0.000 0.526 56 G N -0.196 108.600 108.800 -0.007 0.000 3.420 56 G HA2 0.388 4.350 3.960 0.002 0.000 0.183 56 G HA3 0.388 4.350 3.960 0.002 0.000 0.183 56 G C 0.660 175.529 174.900 -0.053 0.000 1.315 56 G CA -0.330 44.739 45.100 -0.050 0.000 0.958 56 G HN 0.663 nan 8.290 nan 0.000 0.745 57 R N 0.712 121.158 120.500 -0.090 0.000 2.280 57 R HA 0.008 4.350 4.340 0.002 0.000 0.209 57 R C 0.635 176.919 176.300 -0.026 0.000 1.059 57 R CA 1.551 57.624 56.100 -0.045 0.000 0.847 57 R CB -1.115 29.163 30.300 -0.036 0.000 0.763 57 R HN 0.562 nan 8.270 nan 0.000 0.452 58 N N 0.320 119.005 118.700 -0.026 0.000 2.488 58 N HA 0.167 4.909 4.740 0.002 0.000 0.274 58 N C -0.210 175.281 175.510 -0.032 0.000 1.111 58 N CA 0.035 53.069 53.050 -0.025 0.000 0.974 58 N CB 0.935 39.409 38.487 -0.021 0.000 1.089 58 N HN 0.270 nan 8.380 nan 0.000 0.465 59 K N 0.259 120.635 120.400 -0.040 0.000 2.596 59 K HA 0.157 4.478 4.320 0.002 0.000 0.202 59 K C 1.169 177.722 176.600 -0.079 0.000 1.638 59 K CA -0.444 55.817 56.287 -0.043 0.000 1.022 59 K CB 0.089 32.571 32.500 -0.030 0.000 1.382 59 K HN 0.122 nan 8.250 nan 0.000 0.622 60 R N 1.537 121.988 120.500 -0.082 0.000 2.148 60 R HA -0.010 4.332 4.340 0.002 0.000 0.227 60 R C 1.057 177.302 176.300 -0.091 0.000 1.103 60 R CA 1.859 57.898 56.100 -0.102 0.000 0.983 60 R CB -0.108 30.143 30.300 -0.082 0.000 0.874 60 R HN 0.489 nan 8.270 nan 0.000 0.451 61 S N 0.140 115.799 115.700 -0.068 0.000 2.406 61 S HA -0.064 4.407 4.470 0.002 0.000 0.228 61 S C 2.099 176.667 174.600 -0.054 0.000 1.020 61 S CA 0.446 58.610 58.200 -0.061 0.000 0.965 61 S CB -0.254 62.910 63.200 -0.059 0.000 0.798 61 S HN 0.226 nan 8.310 nan 0.000 0.488 62 L N 1.251 122.452 121.223 -0.037 0.000 2.049 62 L HA 0.003 4.345 4.340 0.002 0.000 0.203 62 L C 2.828 179.737 176.870 0.066 0.000 1.074 62 L CA 1.411 56.270 54.840 0.032 0.000 0.749 62 L CB -0.332 41.777 42.059 0.082 0.000 0.907 62 L HN 0.350 nan 8.230 nan 0.000 0.439 63 E N -0.290 119.860 120.200 -0.084 0.000 2.106 63 E HA -0.216 4.136 4.350 0.002 0.000 0.192 63 E C 1.585 178.094 176.600 -0.152 0.000 0.984 63 E CA 1.122 57.373 56.400 -0.248 0.000 0.806 63 E CB 0.005 29.358 29.700 -0.578 0.000 0.750 63 E HN 0.466 nan 8.360 nan 0.000 0.458 64 D N 0.110 120.428 120.400 -0.138 0.000 2.178 64 D HA -0.154 4.488 4.640 0.002 0.000 0.202 64 D C 1.627 177.817 176.300 -0.182 0.000 0.974 64 D CA 0.738 54.651 54.000 -0.145 0.000 0.841 64 D CB -0.275 40.455 40.800 -0.116 0.000 0.953 64 D HN 0.175 nan 8.370 nan 0.000 0.478 65 Y N 0.343 120.449 120.300 -0.324 0.000 2.165 65 Y HA -0.196 4.355 4.550 0.002 0.000 0.286 65 Y C 1.467 176.971 175.900 -0.661 0.000 1.155 65 Y CA 1.380 59.169 58.100 -0.518 0.000 1.164 65 Y CB -0.446 37.586 38.460 -0.712 0.000 0.978 65 Y HN -0.104 nan 8.280 nan 0.000 0.513 66 F N 0.111 119.849 119.950 -0.353 0.000 2.731 66 F HA 0.122 4.651 4.527 0.002 0.000 0.304 66 F C 0.159 175.696 175.800 -0.438 0.000 1.133 66 F CA -0.293 57.361 58.000 -0.577 0.000 1.380 66 F CB -0.101 38.184 39.000 -1.192 0.000 1.079 66 F HN -0.136 nan 8.300 nan 0.000 0.550 67 D N -0.031 120.222 120.400 -0.244 0.000 2.175 67 D HA 0.057 4.698 4.640 0.002 0.000 0.248 67 D C 0.283 176.445 176.300 -0.230 0.000 1.047 67 D CA -0.088 53.799 54.000 -0.189 0.000 0.883 67 D CB 1.486 42.174 40.800 -0.187 0.000 1.180 67 D HN -0.213 nan 8.370 nan 0.000 0.438 68 T N 0.799 115.235 114.554 -0.196 0.000 2.776 68 T HA 0.234 4.585 4.350 0.002 0.000 0.292 68 T C -0.076 174.368 174.700 -0.426 0.000 0.921 68 T CA -0.631 61.351 62.100 -0.198 0.000 1.038 68 T CB -0.454 68.409 68.868 -0.008 0.000 0.910 68 T HN 0.294 nan 8.240 nan 0.000 0.536 69 S N 5.931 121.450 115.700 -0.303 0.000 2.465 69 S HA 0.312 4.784 4.470 0.002 0.000 0.279 69 S C 0.538 175.073 174.600 -0.108 0.000 1.201 69 S CA -0.724 57.295 58.200 -0.301 0.000 1.053 69 S CB 0.480 63.569 63.200 -0.186 0.000 0.953 69 S HN 0.664 nan 8.310 nan 0.000 0.488 70 Y N 1.962 122.249 120.300 -0.022 0.000 2.269 70 Y HA 0.102 4.653 4.550 0.002 0.000 0.294 70 Y C 2.459 178.374 175.900 0.025 0.000 1.120 70 Y CA 0.399 58.505 58.100 0.008 0.000 1.159 70 Y CB -1.145 37.326 38.460 0.019 0.000 1.024 70 Y HN 0.837 nan 8.280 nan 0.000 0.532 71 E N 0.596 120.877 120.200 0.136 0.000 2.200 71 E HA -0.304 4.048 4.350 0.002 0.000 0.211 71 E C 2.034 178.674 176.600 0.068 0.000 1.048 71 E CA 2.257 58.693 56.400 0.060 0.000 0.851 71 E CB -0.484 29.217 29.700 0.003 0.000 0.747 71 E HN 0.564 nan 8.360 nan 0.000 0.462 72 I N -0.142 120.465 120.570 0.061 0.000 3.035 72 I HA -0.087 4.084 4.170 0.002 0.000 0.271 72 I C 1.748 177.912 176.117 0.079 0.000 1.190 72 I CA 0.445 61.777 61.300 0.053 0.000 1.472 72 I CB 0.073 38.083 38.000 0.016 0.000 1.116 72 I HN 0.096 nan 8.210 nan 0.000 0.443 73 E N -0.201 120.063 120.200 0.107 0.000 2.208 73 E HA -0.237 4.114 4.350 0.002 0.000 0.193 73 E C 1.649 178.309 176.600 0.100 0.000 0.988 73 E CA 0.660 57.117 56.400 0.096 0.000 0.828 73 E CB -0.041 29.735 29.700 0.126 0.000 0.763 73 E HN 0.560 nan 8.360 nan 0.000 0.478 74 H N 1.195 120.287 119.070 0.035 0.000 2.273 74 H HA 0.057 4.614 4.556 0.002 0.000 0.311 74 H C 1.015 176.349 175.328 0.010 0.000 1.057 74 H CA 0.918 56.975 56.048 0.014 0.000 1.360 74 H CB 0.074 29.848 29.762 0.019 0.000 1.414 74 H HN -0.022 nan 8.280 nan 0.000 0.516 75 Q N 0.715 120.704 119.800 0.315 0.000 3.025 75 Q HA 0.093 4.434 4.340 0.002 0.000 0.251 75 Q C 0.169 176.229 176.000 0.101 0.000 1.348 75 Q CA 0.285 56.197 55.803 0.182 0.000 0.906 75 Q CB -0.634 28.145 28.738 0.068 0.000 1.764 75 Q HN 0.661 nan 8.270 nan 0.000 0.535 76 I N -0.266 120.356 120.570 0.086 0.000 4.929 76 I HA -0.146 4.026 4.170 0.002 0.000 0.369 76 I C -0.202 175.928 176.117 0.022 0.000 0.712 76 I CA -0.066 61.261 61.300 0.044 0.000 1.572 76 I CB 0.418 38.441 38.000 0.038 0.000 3.110 76 I HN 0.266 nan 8.210 nan 0.000 0.959 77 Q N 1.355 121.159 119.800 0.008 0.000 2.255 77 Q HA 0.378 4.720 4.340 0.002 0.000 0.280 77 Q C 0.959 176.943 176.000 -0.027 0.000 1.068 77 Q CA 1.738 57.525 55.803 -0.027 0.000 0.911 77 Q CB 0.529 29.219 28.738 -0.080 0.000 1.157 77 Q HN 0.526 nan 8.270 nan 0.000 0.380 78 G N 2.497 111.287 108.800 -0.018 0.000 2.284 78 G HA2 -0.179 3.782 3.960 0.002 0.000 0.201 78 G HA3 -0.179 3.782 3.960 0.002 0.000 0.201 78 G C 0.157 175.056 174.900 -0.002 0.000 0.998 78 G CA -0.031 45.061 45.100 -0.013 0.000 0.651 78 G HN 0.647 nan 8.290 nan 0.000 0.489 79 T N 1.918 116.474 114.554 0.004 0.000 2.918 79 T HA 0.418 4.769 4.350 0.002 0.000 0.283 79 T C 1.699 176.404 174.700 0.009 0.000 1.001 79 T CA 0.074 62.180 62.100 0.009 0.000 1.041 79 T CB 1.164 70.040 68.868 0.014 0.000 1.028 79 T HN 0.398 nan 8.240 nan 0.000 0.511 80 N N 1.918 120.624 118.700 0.011 0.000 2.149 80 N HA -0.160 4.581 4.740 0.002 0.000 0.188 80 N C 1.093 176.611 175.510 0.014 0.000 1.019 80 N CA 1.074 54.131 53.050 0.012 0.000 0.857 80 N CB -0.081 38.415 38.487 0.014 0.000 0.997 80 N HN 0.348 nan 8.380 nan 0.000 0.426 81 K N 1.026 121.436 120.400 0.015 0.000 2.442 81 K HA -0.059 4.262 4.320 0.002 0.000 0.198 81 K C 1.149 177.758 176.600 0.015 0.000 1.042 81 K CA 0.162 56.459 56.287 0.017 0.000 0.958 81 K CB -0.264 32.247 32.500 0.018 0.000 0.766 81 K HN 0.531 nan 8.250 nan 0.000 0.474 82 E N 1.008 121.215 120.200 0.012 0.000 2.495 82 E HA -0.104 4.248 4.350 0.002 0.000 0.204 82 E C 0.681 177.287 176.600 0.009 0.000 1.163 82 E CA 0.252 56.657 56.400 0.009 0.000 0.922 82 E CB -0.153 29.548 29.700 0.002 0.000 0.918 82 E HN 0.349 nan 8.360 nan 0.000 0.537 83 N N -1.318 117.390 118.700 0.013 0.000 2.503 83 N HA 0.073 4.814 4.740 0.002 0.000 0.210 83 N C 1.649 177.170 175.510 0.018 0.000 1.077 83 N CA 0.501 53.560 53.050 0.015 0.000 0.855 83 N CB 0.182 38.679 38.487 0.018 0.000 1.323 83 N HN 0.091 nan 8.380 nan 0.000 0.452 84 A N 1.434 124.265 122.820 0.019 0.000 1.958 84 A HA -0.145 4.177 4.320 0.002 0.000 0.221 84 A C 1.816 179.409 177.584 0.015 0.000 1.178 84 A CA 1.266 53.316 52.037 0.021 0.000 0.642 84 A CB -0.716 18.298 19.000 0.023 0.000 0.816 84 A HN 0.235 nan 8.150 nan 0.000 0.453 85 L N -1.101 120.127 121.223 0.007 0.000 2.599 85 L HA 0.010 4.351 4.340 0.002 0.000 0.230 85 L C 2.258 179.127 176.870 -0.001 0.000 1.141 85 L CA 0.484 55.320 54.840 -0.006 0.000 0.877 85 L CB -0.241 41.810 42.059 -0.014 0.000 1.009 85 L HN 0.408 nan 8.230 nan 0.000 0.447 86 K N 0.576 120.982 120.400 0.010 0.000 2.147 86 K HA -0.178 4.143 4.320 0.002 0.000 0.205 86 K C 2.287 178.900 176.600 0.022 0.000 1.049 86 K CA 1.731 58.028 56.287 0.016 0.000 0.936 86 K CB 0.137 32.648 32.500 0.019 0.000 0.722 86 K HN 0.418 nan 8.250 nan 0.000 0.446 87 S N 0.823 116.537 115.700 0.023 0.000 2.345 87 S HA -0.152 4.319 4.470 0.002 0.000 0.219 87 S C 1.979 176.606 174.600 0.045 0.000 1.031 87 S CA 0.900 59.120 58.200 0.033 0.000 0.984 87 S CB -0.460 62.754 63.200 0.023 0.000 0.874 87 S HN 0.302 nan 8.310 nan 0.000 0.451 88 I N 2.537 123.123 120.570 0.027 0.000 2.439 88 I HA 0.050 4.221 4.170 0.002 0.000 0.251 88 I C 2.514 178.636 176.117 0.009 0.000 1.139 88 I CA 0.942 62.254 61.300 0.019 0.000 1.438 88 I CB -0.504 37.431 38.000 -0.107 0.000 1.085 88 I HN 0.299 nan 8.210 nan 0.000 0.427 89 R N 0.885 121.384 120.500 -0.003 0.000 2.096 89 R HA -0.213 4.128 4.340 0.002 0.000 0.235 89 R C 2.235 178.564 176.300 0.048 0.000 1.127 89 R CA 2.133 58.240 56.100 0.012 0.000 0.968 89 R CB -0.867 29.441 30.300 0.012 0.000 0.861 89 R HN 0.561 nan 8.270 nan 0.000 0.440 90 N N 0.324 119.056 118.700 0.054 0.000 2.171 90 N HA -0.131 4.610 4.740 0.002 0.000 0.184 90 N C 1.806 177.371 175.510 0.091 0.000 1.021 90 N CA 1.683 54.771 53.050 0.063 0.000 0.854 90 N CB -0.004 38.515 38.487 0.053 0.000 0.994 90 N HN 0.320 nan 8.380 nan 0.000 0.426 91 I N 1.278 121.922 120.570 0.124 0.000 2.208 91 I HA -0.280 3.891 4.170 0.002 0.000 0.245 91 I C 2.271 178.538 176.117 0.249 0.000 1.097 91 I CA 0.931 62.341 61.300 0.183 0.000 1.363 91 I CB -0.273 37.896 38.000 0.281 0.000 1.051 91 I HN 0.159 nan 8.210 nan 0.000 0.413 92 I N 1.103 121.819 120.570 0.242 0.000 2.127 92 I HA -0.319 3.853 4.170 0.002 0.000 0.241 92 I C 2.735 178.973 176.117 0.202 0.000 1.075 92 I CA 2.011 63.466 61.300 0.258 0.000 1.334 92 I CB -0.607 37.462 38.000 0.115 0.000 1.040 92 I HN 0.382 nan 8.210 nan 0.000 0.405 93 E N 1.520 121.796 120.200 0.126 0.000 2.204 93 E HA -0.216 4.136 4.350 0.002 0.000 0.194 93 E C 1.878 178.522 176.600 0.073 0.000 0.989 93 E CA 1.039 57.495 56.400 0.093 0.000 0.824 93 E CB -0.161 29.580 29.700 0.068 0.000 0.756 93 E HN 0.509 nan 8.360 nan 0.000 0.477 94 K N -0.051 120.389 120.400 0.068 0.000 2.242 94 K HA 0.145 4.466 4.320 0.002 0.000 0.200 94 K C 0.680 177.275 176.600 -0.008 0.000 1.050 94 K CA 0.304 56.609 56.287 0.030 0.000 0.981 94 K CB 0.409 32.925 32.500 0.026 0.000 0.795 94 K HN 0.105 nan 8.250 nan 0.000 0.477 95 C N 0.084 119.372 119.300 -0.018 0.000 2.325 95 C HA 0.445 4.907 4.460 0.002 0.000 0.370 95 C C 0.544 175.410 174.990 -0.207 0.000 1.217 95 C CA -1.444 57.453 59.018 -0.201 0.000 2.254 95 C CB 1.113 28.587 27.740 -0.444 0.000 2.282 95 C HN 0.462 nan 8.230 nan 0.000 0.564 96 C N 1.423 120.482 119.300 -0.401 0.000 2.455 96 C HA 0.830 5.291 4.460 0.002 0.000 0.320 96 C C -1.254 173.450 174.990 -0.476 0.000 1.226 96 C CA -0.564 58.316 59.018 -0.230 0.000 1.569 96 C CB -0.635 27.024 27.740 -0.134 0.000 2.200 96 C HN 0.736 nan 8.230 nan 0.000 0.491 97 F N 4.046 123.940 119.950 -0.093 0.000 2.507 97 F HA 0.602 5.130 4.527 0.002 0.000 0.325 97 F C 0.573 176.235 175.800 -0.230 0.000 1.116 97 F CA -0.169 57.701 58.000 -0.217 0.000 0.930 97 F CB 2.047 40.937 39.000 -0.183 0.000 1.146 97 F HN 0.697 nan 8.300 nan 0.000 0.447 98 S N 2.089 117.633 115.700 -0.261 0.000 2.536 98 S HA 0.833 5.304 4.470 0.002 0.000 0.298 98 S C -1.510 172.817 174.600 -0.454 0.000 1.083 98 S CA -0.686 57.402 58.200 -0.188 0.000 0.995 98 S CB 1.548 64.692 63.200 -0.093 0.000 1.058 98 S HN 0.455 nan 8.310 nan 0.000 0.488 99 Y N -0.132 120.197 120.300 0.049 0.000 2.602 99 Y HA 0.834 5.385 4.550 0.002 0.000 0.342 99 Y C -0.328 175.580 175.900 0.014 0.000 1.029 99 Y CA -1.156 56.968 58.100 0.040 0.000 1.080 99 Y CB 2.096 40.580 38.460 0.039 0.000 1.284 99 Y HN 0.735 nan 8.280 nan 0.000 0.485 100 V N 2.373 122.393 119.914 0.177 0.000 2.775 100 V HA 0.405 4.526 4.120 0.002 0.000 0.295 100 V C -1.228 174.912 176.094 0.076 0.000 1.226 100 V CA -0.754 61.598 62.300 0.086 0.000 0.934 100 V CB 1.508 33.344 31.823 0.023 0.000 1.056 100 V HN 0.812 nan 8.190 nan 0.000 0.436 101 R N 3.864 124.398 120.500 0.056 0.000 2.582 101 R HA 0.435 4.776 4.340 0.002 0.000 0.271 101 R C -0.246 176.076 176.300 0.035 0.000 1.078 101 R CA -0.393 55.733 56.100 0.042 0.000 1.127 101 R CB 1.114 31.430 30.300 0.027 0.000 1.038 101 R HN 0.751 nan 8.270 nan 0.000 0.500 102 Q N 1.678 121.500 119.800 0.038 0.000 2.230 102 Q HA 0.083 4.425 4.340 0.002 0.000 0.248 102 Q C 0.633 176.675 176.000 0.071 0.000 0.915 102 Q CA -0.387 55.457 55.803 0.068 0.000 0.900 102 Q CB 1.665 30.452 28.738 0.081 0.000 1.229 102 Q HN 0.390 nan 8.270 nan 0.000 0.439 103 K N 0.971 121.439 120.400 0.112 0.000 1.978 103 K HA -0.211 4.111 4.320 0.002 0.000 0.214 103 K C 0.111 176.747 176.600 0.059 0.000 1.049 103 K CA 1.484 57.820 56.287 0.081 0.000 0.939 103 K CB 0.022 32.581 32.500 0.097 0.000 0.721 103 K HN 0.455 nan 8.250 nan 0.000 0.441 104 Q N -1.177 118.660 119.800 0.061 0.000 2.534 104 Q HA 0.466 4.808 4.340 0.002 0.000 0.290 104 Q C -1.323 174.678 176.000 0.003 0.000 0.991 104 Q CA -0.779 55.043 55.803 0.032 0.000 0.783 104 Q CB 0.806 29.576 28.738 0.053 0.000 1.470 104 Q HN -0.118 nan 8.270 nan 0.000 0.406 105 M N 1.326 120.912 119.600 -0.025 0.000 2.217 105 M HA 0.355 4.836 4.480 0.002 0.000 0.354 105 M C -0.121 176.194 176.300 0.025 0.000 1.225 105 M CA 0.597 55.883 55.300 -0.022 0.000 1.137 105 M CB 0.467 32.960 32.600 -0.179 0.000 1.576 105 M HN 0.609 nan 8.290 nan 0.000 0.461 106 K N 1.441 121.847 120.400 0.011 0.000 2.817 106 K HA 0.459 4.780 4.320 0.002 0.000 0.183 106 K C -0.151 176.486 176.600 0.061 0.000 1.145 106 K CA -0.108 56.169 56.287 -0.016 0.000 1.114 106 K CB 0.764 33.138 32.500 -0.210 0.000 0.767 106 K HN 1.026 nan 8.250 nan 0.000 0.453 107 G N 1.024 109.878 108.800 0.089 0.000 2.612 107 G HA2 -0.218 3.743 3.960 0.002 0.000 0.686 107 G HA3 -0.218 3.743 3.960 0.002 0.000 0.686 107 G C 0.075 175.042 174.900 0.112 0.000 1.274 107 G CA -0.585 44.571 45.100 0.093 0.000 0.849 107 G HN 0.026 nan 8.290 nan 0.000 0.595 108 L N 1.655 122.931 121.223 0.090 0.000 2.013 108 L HA 0.090 4.432 4.340 0.002 0.000 0.212 108 L C 2.989 179.923 176.870 0.106 0.000 1.073 108 L CA 3.792 58.682 54.840 0.082 0.000 0.753 108 L CB -1.074 41.033 42.059 0.080 0.000 0.890 108 L HN 1.397 nan 8.230 nan 0.000 0.432 109 G N -1.694 107.179 108.800 0.122 0.000 2.514 109 G HA2 -0.390 3.571 3.960 0.002 0.000 0.217 109 G HA3 -0.390 3.571 3.960 0.002 0.000 0.217 109 G C 1.714 176.701 174.900 0.144 0.000 1.198 109 G CA 1.043 46.221 45.100 0.129 0.000 0.780 109 G HN 0.641 nan 8.290 nan 0.000 0.565 110 H N 1.389 120.502 119.070 0.071 0.000 2.423 110 H HA 0.094 4.652 4.556 0.002 0.000 0.297 110 H C 2.673 178.042 175.328 0.067 0.000 1.075 110 H CA 1.390 57.478 56.048 0.067 0.000 1.342 110 H CB -0.119 29.675 29.762 0.053 0.000 1.395 110 H HN 0.305 nan 8.280 nan 0.000 0.530 111 A N 1.300 124.177 122.820 0.095 0.000 1.873 111 A HA -0.081 4.241 4.320 0.002 0.000 0.215 111 A C 2.748 180.341 177.584 0.014 0.000 1.186 111 A CA 1.207 53.269 52.037 0.043 0.000 0.616 111 A CB -0.743 18.301 19.000 0.073 0.000 0.823 111 A HN 0.418 nan 8.150 nan 0.000 0.442 112 I N -0.491 120.119 120.570 0.067 0.000 2.179 112 I HA -0.251 3.920 4.170 0.002 0.000 0.242 112 I C 2.507 178.742 176.117 0.197 0.000 1.088 112 I CA 1.146 62.531 61.300 0.141 0.000 1.357 112 I CB -0.245 37.855 38.000 0.166 0.000 1.051 112 I HN 0.364 nan 8.210 nan 0.000 0.409 113 L N 0.322 121.621 121.223 0.127 0.000 2.043 113 L HA -0.276 4.065 4.340 0.002 0.000 0.212 113 L C 2.592 179.438 176.870 -0.041 0.000 1.075 113 L CA 1.854 56.771 54.840 0.128 0.000 0.752 113 L CB -0.454 41.611 42.059 0.010 0.000 0.891 113 L HN 0.308 nan 8.230 nan 0.000 0.432 114 T N -0.722 113.742 114.554 -0.151 0.000 2.720 114 T HA -0.158 4.193 4.350 0.002 0.000 0.268 114 T C 1.573 176.204 174.700 -0.115 0.000 1.037 114 T CA 1.283 63.284 62.100 -0.165 0.000 1.144 114 T CB -0.628 68.140 68.868 -0.167 0.000 0.864 114 T HN 0.609 nan 8.240 nan 0.000 0.444 115 G N 0.754 109.521 108.800 -0.055 0.000 2.535 115 G HA2 -0.205 3.757 3.960 0.002 0.000 0.218 115 G HA3 -0.205 3.757 3.960 0.002 0.000 0.218 115 G C 1.213 175.990 174.900 -0.205 0.000 1.122 115 G CA 0.848 45.906 45.100 -0.070 0.000 0.769 115 G HN 0.604 nan 8.290 nan 0.000 0.549 116 E N 0.479 120.467 120.200 -0.353 0.000 2.187 116 E HA -0.181 4.171 4.350 0.002 0.000 0.199 116 E C 2.594 178.851 176.600 -0.571 0.000 1.004 116 E CA 1.005 56.839 56.400 -0.943 0.000 0.813 116 E CB -0.231 28.831 29.700 -1.064 0.000 0.736 116 E HN 0.397 nan 8.360 nan 0.000 0.468 117 A N 0.094 122.715 122.820 -0.332 0.000 2.178 117 A HA -0.074 4.248 4.320 0.002 0.000 0.218 117 A C 1.796 179.270 177.584 -0.183 0.000 1.157 117 A CA 0.832 52.736 52.037 -0.220 0.000 0.689 117 A CB -0.149 18.766 19.000 -0.141 0.000 0.787 117 A HN 0.320 nan 8.150 nan 0.000 0.465 118 L N -2.108 118.993 121.223 -0.202 0.000 2.766 118 L HA 0.268 4.609 4.340 0.002 0.000 0.242 118 L C 1.291 178.053 176.870 -0.180 0.000 1.136 118 L CA -0.057 54.690 54.840 -0.155 0.000 0.933 118 L CB 0.301 42.289 42.059 -0.119 0.000 1.241 118 L HN 0.237 nan 8.230 nan 0.000 0.522 119 I N -1.324 119.090 120.570 -0.260 0.000 3.518 119 I HA 0.356 4.528 4.170 0.002 0.000 0.260 119 I C 1.758 177.766 176.117 -0.181 0.000 1.148 119 I CA 0.922 62.078 61.300 -0.240 0.000 1.440 119 I CB -0.187 37.579 38.000 -0.391 0.000 1.485 119 I HN 0.142 nan 8.210 nan 0.000 0.456 120 G N 1.057 109.688 108.800 -0.282 0.000 4.269 120 G HA2 -0.320 3.642 3.960 0.002 0.000 0.290 120 G HA3 -0.320 3.642 3.960 0.002 0.000 0.290 120 G C 0.453 175.332 174.900 -0.036 0.000 1.570 120 G CA 0.361 45.349 45.100 -0.185 0.000 1.072 120 G HN 0.427 nan 8.290 nan 0.000 0.681 121 N N 2.110 120.830 118.700 0.035 0.000 2.732 121 N HA 0.332 5.073 4.740 0.002 0.000 0.235 121 N C -0.876 174.697 175.510 0.104 0.000 1.466 121 N CA 0.731 53.846 53.050 0.107 0.000 0.751 121 N CB 0.293 38.824 38.487 0.074 0.000 1.317 121 N HN 0.946 nan 8.380 nan 0.000 0.525 122 E N 0.660 120.945 120.200 0.141 0.000 2.372 122 E HA 0.494 4.845 4.350 0.002 0.000 0.279 122 E C -3.156 173.554 176.600 0.182 0.000 0.946 122 E CA -1.799 54.672 56.400 0.120 0.000 0.769 122 E CB 2.282 32.023 29.700 0.069 0.000 1.230 122 E HN 0.041 nan 8.360 nan 0.000 0.442 123 P HA 0.102 nan 4.420 nan 0.000 0.269 123 P C -0.856 176.488 177.300 0.073 0.000 1.209 123 P CA 0.043 63.140 63.100 -0.005 0.000 0.776 123 P CB 0.070 31.555 31.700 -0.359 0.000 0.876 124 F N -1.060 118.777 119.950 -0.188 0.000 2.601 124 F HA 0.761 5.289 4.527 0.002 0.000 0.309 124 F C -0.965 174.729 175.800 -0.176 0.000 1.089 124 F CA -1.622 56.281 58.000 -0.162 0.000 0.940 124 F CB 1.001 39.950 39.000 -0.085 0.000 1.273 124 F HN 0.381 nan 8.300 nan 0.000 0.450 125 A N 2.079 124.811 122.820 -0.147 0.000 2.340 125 A HA 0.753 5.074 4.320 0.002 0.000 0.268 125 A C -0.917 176.520 177.584 -0.244 0.000 1.100 125 A CA -0.617 51.278 52.037 -0.236 0.000 0.803 125 A CB 0.982 19.869 19.000 -0.189 0.000 1.043 125 A HN 0.827 nan 8.150 nan 0.000 0.488 126 V N 2.793 122.522 119.914 -0.309 0.000 2.638 126 V HA 0.496 4.618 4.120 0.002 0.000 0.306 126 V C -0.503 175.334 176.094 -0.430 0.000 1.052 126 V CA -0.181 61.889 62.300 -0.383 0.000 0.885 126 V CB 1.551 33.098 31.823 -0.460 0.000 0.999 126 V HN 0.756 nan 8.190 nan 0.000 0.424 127 I N 4.920 125.202 120.570 -0.480 0.000 2.499 127 I HA 0.439 4.610 4.170 0.002 0.000 0.288 127 I C -0.903 175.095 176.117 -0.198 0.000 1.048 127 I CA -0.532 60.574 61.300 -0.323 0.000 1.062 127 I CB 2.217 40.041 38.000 -0.292 0.000 1.238 127 I HN 0.356 nan 8.210 nan 0.000 0.426 128 L N 5.838 126.985 121.223 -0.126 0.000 2.264 128 L HA 0.407 4.749 4.340 0.002 0.000 0.287 128 L C 1.367 178.258 176.870 0.034 0.000 1.039 128 L CA -0.286 54.527 54.840 -0.045 0.000 0.829 128 L CB 1.539 43.563 42.059 -0.058 0.000 1.211 128 L HN 0.799 nan 8.230 nan 0.000 0.427 129 A N 2.084 124.961 122.820 0.094 0.000 1.986 129 A HA -0.227 4.094 4.320 0.002 0.000 0.220 129 A C 1.753 179.371 177.584 0.057 0.000 1.171 129 A CA 1.695 53.798 52.037 0.110 0.000 0.640 129 A CB -0.259 18.815 19.000 0.123 0.000 0.811 129 A HN 0.785 nan 8.150 nan 0.000 0.451 130 D N 0.747 121.165 120.400 0.029 0.000 2.116 130 D HA -0.099 4.542 4.640 0.002 0.000 0.193 130 D C 0.049 176.389 176.300 0.067 0.000 0.998 130 D CA 1.011 55.025 54.000 0.023 0.000 0.836 130 D CB -0.362 40.447 40.800 0.015 0.000 0.951 130 D HN 0.391 nan 8.370 nan 0.000 0.449 131 D N 0.950 121.394 120.400 0.072 0.000 2.383 131 D HA 0.047 4.688 4.640 0.002 0.000 0.245 131 D C -0.073 176.277 176.300 0.084 0.000 1.263 131 D CA -0.214 53.843 54.000 0.094 0.000 0.936 131 D CB 0.650 41.498 40.800 0.079 0.000 1.053 131 D HN 0.007 nan 8.370 nan 0.000 0.507 132 L N 4.321 125.615 121.223 0.120 0.000 2.295 132 L HA 0.181 4.522 4.340 0.002 0.000 0.288 132 L C -0.682 176.300 176.870 0.188 0.000 1.079 132 L CA -0.484 54.418 54.840 0.102 0.000 0.830 132 L CB 0.193 42.272 42.059 0.032 0.000 1.200 132 L HN 0.303 nan 8.230 nan 0.000 0.438 133 C N 5.755 125.126 119.300 0.119 0.000 2.366 133 C HA 0.655 5.117 4.460 0.002 0.000 0.345 133 C C -0.094 175.016 174.990 0.200 0.000 1.209 133 C CA -0.953 58.129 59.018 0.107 0.000 2.050 133 C CB 1.059 28.742 27.740 -0.094 0.000 2.359 133 C HN 0.694 nan 8.230 nan 0.000 0.527 134 I N 2.817 123.532 120.570 0.242 0.000 2.619 134 I HA 0.469 4.640 4.170 0.002 0.000 0.292 134 I C -0.343 175.928 176.117 0.256 0.000 1.100 134 I CA 0.089 61.552 61.300 0.273 0.000 1.043 134 I CB 2.327 40.521 38.000 0.325 0.000 1.239 134 I HN 0.843 nan 8.210 nan 0.000 0.420 135 S N 6.105 121.934 115.700 0.215 0.000 2.473 135 S HA 0.520 4.991 4.470 0.002 0.000 0.307 135 S C -0.360 174.298 174.600 0.096 0.000 1.094 135 S CA -0.678 57.624 58.200 0.170 0.000 1.070 135 S CB 1.019 64.310 63.200 0.151 0.000 1.019 135 S HN 0.612 nan 8.310 nan 0.000 0.480 136 H N 1.558 120.652 119.070 0.040 0.000 3.014 136 H HA 0.317 4.875 4.556 0.002 0.000 0.266 136 H C -0.641 174.495 175.328 -0.320 0.000 1.455 136 H CA -0.374 55.614 56.048 -0.100 0.000 1.402 136 H CB -1.015 28.695 29.762 -0.087 0.000 1.626 136 H HN 0.802 nan 8.280 nan 0.000 0.520 137 D N 1.750 122.046 120.400 -0.173 0.000 2.746 137 D HA -0.174 4.467 4.640 0.002 0.000 0.236 137 D C -0.564 175.575 176.300 -0.269 0.000 1.129 137 D CA 0.915 54.804 54.000 -0.185 0.000 0.691 137 D CB -1.434 39.268 40.800 -0.163 0.000 1.077 137 D HN 0.794 nan 8.370 nan 0.000 0.432 138 H N -1.459 117.586 119.070 -0.042 0.000 2.980 138 H HA 0.420 4.978 4.556 0.003 0.000 0.367 138 H C -2.136 173.197 175.328 0.008 0.000 1.206 138 H CA -1.696 54.327 56.048 -0.042 0.000 1.126 138 H CB 2.395 32.084 29.762 -0.122 0.000 1.838 138 H HN -0.130 nan 8.280 nan 0.000 0.552 139 P HA 0.027 nan 4.420 nan 0.000 0.274 139 P C -0.323 177.047 177.300 0.117 0.000 1.246 139 P CA -0.532 62.635 63.100 0.111 0.000 0.795 139 P CB 0.968 32.715 31.700 0.078 0.000 1.006 140 S N 0.111 115.870 115.700 0.098 0.000 2.560 140 S HA -0.014 4.457 4.470 0.002 0.000 0.276 140 S C 1.659 176.307 174.600 0.080 0.000 1.350 140 S CA -0.590 57.665 58.200 0.092 0.000 1.024 140 S CB -0.506 62.743 63.200 0.081 0.000 0.864 140 S HN 0.279 nan 8.310 nan 0.000 0.536 141 V N 1.865 121.804 119.914 0.041 0.000 2.324 141 V HA -0.199 3.922 4.120 0.002 0.000 0.250 141 V C 2.359 178.493 176.094 0.066 0.000 1.060 141 V CA 1.976 64.293 62.300 0.029 0.000 1.042 141 V CB -1.033 30.648 31.823 -0.237 0.000 0.650 141 V HN 0.810 nan 8.190 nan 0.000 0.450 142 L N -0.391 120.843 121.223 0.019 0.000 1.976 142 L HA -0.227 4.114 4.340 0.002 0.000 0.209 142 L C 2.666 179.541 176.870 0.009 0.000 1.071 142 L CA 2.204 57.048 54.840 0.006 0.000 0.746 142 L CB -0.541 41.508 42.059 -0.017 0.000 0.890 142 L HN 0.325 nan 8.230 nan 0.000 0.432 143 K N -0.368 120.044 120.400 0.021 0.000 2.127 143 K HA -0.290 4.032 4.320 0.002 0.000 0.208 143 K C 2.040 178.640 176.600 0.000 0.000 1.047 143 K CA 1.831 58.127 56.287 0.016 0.000 0.927 143 K CB 0.022 32.542 32.500 0.034 0.000 0.716 143 K HN 0.401 nan 8.250 nan 0.000 0.450 144 Q N -0.245 119.568 119.800 0.021 0.000 2.016 144 Q HA -0.113 4.228 4.340 0.002 0.000 0.200 144 Q C 2.126 178.018 176.000 -0.180 0.000 0.978 144 Q CA 1.987 57.770 55.803 -0.034 0.000 0.833 144 Q CB -0.055 28.779 28.738 0.160 0.000 0.895 144 Q HN 0.350 nan 8.270 nan 0.000 0.427 145 M N 0.292 119.831 119.600 -0.100 0.000 2.279 145 M HA -0.140 4.342 4.480 0.002 0.000 0.264 145 M C 2.243 178.509 176.300 -0.056 0.000 1.062 145 M CA 1.575 56.807 55.300 -0.112 0.000 1.099 145 M CB -0.441 32.165 32.600 0.011 0.000 1.394 145 M HN 0.357 nan 8.290 nan 0.000 0.426 146 T N -2.324 112.210 114.554 -0.034 0.000 2.777 146 T HA -0.064 4.288 4.350 0.002 0.000 0.266 146 T C 1.861 176.574 174.700 0.021 0.000 1.040 146 T CA 1.631 63.736 62.100 0.007 0.000 1.141 146 T CB -0.570 68.295 68.868 -0.005 0.000 0.868 146 T HN 0.283 nan 8.240 nan 0.000 0.444 147 S N 1.740 117.417 115.700 -0.039 0.000 2.400 147 S HA 0.064 4.535 4.470 0.002 0.000 0.232 147 S C 1.940 176.501 174.600 -0.064 0.000 1.025 147 S CA 1.001 59.166 58.200 -0.058 0.000 0.993 147 S CB -0.564 62.581 63.200 -0.092 0.000 0.808 147 S HN 0.412 nan 8.310 nan 0.000 0.478 148 L N -0.615 120.567 121.223 -0.068 0.000 2.072 148 L HA -0.048 4.294 4.340 0.002 0.000 0.205 148 L C 2.302 179.220 176.870 0.080 0.000 1.079 148 L CA 1.239 56.078 54.840 -0.001 0.000 0.752 148 L CB -0.459 41.571 42.059 -0.049 0.000 0.906 148 L HN 0.309 nan 8.230 nan 0.000 0.436 149 Y N 0.973 121.259 120.300 -0.024 0.000 2.274 149 Y HA -0.277 4.275 4.550 0.002 0.000 0.290 149 Y C 2.642 178.529 175.900 -0.023 0.000 1.145 149 Y CA 1.487 59.583 58.100 -0.008 0.000 1.203 149 Y CB -0.122 38.320 38.460 -0.030 0.000 0.984 149 Y HN 0.217 nan 8.280 nan 0.000 0.533 150 Q N 0.100 119.896 119.800 -0.007 0.000 2.050 150 Q HA -0.224 4.118 4.340 0.002 0.000 0.202 150 Q C 2.127 178.001 176.000 -0.211 0.000 0.980 150 Q CA 2.042 57.792 55.803 -0.088 0.000 0.840 150 Q CB -0.189 28.520 28.738 -0.048 0.000 0.898 150 Q HN 0.486 nan 8.270 nan 0.000 0.424 151 K N -0.401 119.853 120.400 -0.244 0.000 2.057 151 K HA -0.133 4.189 4.320 0.002 0.000 0.206 151 K C 1.228 177.482 176.600 -0.576 0.000 1.050 151 K CA 1.329 57.347 56.287 -0.448 0.000 0.935 151 K CB 0.069 32.203 32.500 -0.610 0.000 0.715 151 K HN 0.254 nan 8.250 nan 0.000 0.439 152 Y N 0.983 121.150 120.300 -0.221 0.000 2.500 152 Y HA 0.049 4.600 4.550 0.002 0.000 0.246 152 Y C -0.058 175.646 175.900 -0.327 0.000 1.146 152 Y CA -0.684 57.284 58.100 -0.219 0.000 1.230 152 Y CB 0.305 38.671 38.460 -0.156 0.000 1.214 152 Y HN 0.040 nan 8.280 nan 0.000 0.526 153 Q N 0.587 120.085 119.800 -0.504 0.000 2.386 153 Q HA -0.246 4.096 4.340 0.002 0.000 0.361 153 Q C -0.171 175.565 176.000 -0.441 0.000 1.325 153 Q CA 1.139 56.276 55.803 -1.109 0.000 1.097 153 Q CB -2.592 25.652 28.738 -0.823 0.000 1.303 153 Q HN 0.597 nan 8.270 nan 0.000 0.377 154 C N -2.930 116.293 119.300 -0.128 0.000 3.318 154 C HA 0.816 5.277 4.460 0.002 0.000 0.329 154 C C 0.482 175.575 174.990 0.172 0.000 1.449 154 C CA -0.497 58.563 59.018 0.069 0.000 1.397 154 C CB 1.756 29.497 27.740 0.002 0.000 1.810 154 C HN 0.477 nan 8.230 nan 0.000 0.449 155 S N 1.362 117.105 115.700 0.072 0.000 2.552 155 S HA 0.437 4.909 4.470 0.002 0.000 0.289 155 S C -0.144 174.456 174.600 -0.001 0.000 1.304 155 S CA 0.057 58.262 58.200 0.009 0.000 1.063 155 S CB -0.194 62.962 63.200 -0.072 0.000 0.848 155 S HN 0.549 nan 8.310 nan 0.000 0.499 156 I N 3.977 124.546 120.570 -0.001 0.000 2.436 156 I HA 0.426 4.598 4.170 0.002 0.000 0.289 156 I C -0.089 176.011 176.117 -0.027 0.000 1.010 156 I CA -0.824 60.478 61.300 0.002 0.000 1.098 156 I CB 1.240 39.268 38.000 0.047 0.000 1.266 156 I HN 0.432 nan 8.210 nan 0.000 0.434 157 V N 2.950 122.841 119.914 -0.038 0.000 2.656 157 V HA 0.940 5.061 4.120 0.002 0.000 0.307 157 V C 0.053 176.172 176.094 0.041 0.000 1.051 157 V CA -0.717 61.535 62.300 -0.080 0.000 0.893 157 V CB 1.613 33.263 31.823 -0.289 0.000 0.999 157 V HN 0.827 nan 8.190 nan 0.000 0.426 158 A N 6.037 128.919 122.820 0.104 0.000 2.401 158 A HA 0.812 5.133 4.320 0.002 0.000 0.259 158 A C 0.029 177.692 177.584 0.131 0.000 1.103 158 A CA -0.317 51.831 52.037 0.185 0.000 0.789 158 A CB 0.024 19.136 19.000 0.188 0.000 1.035 158 A HN 1.647 nan 8.150 nan 0.000 0.491 159 I N -1.256 119.377 120.570 0.105 0.000 2.846 159 I HA 0.832 5.004 4.170 0.002 0.000 0.307 159 I C -0.377 175.725 176.117 -0.026 0.000 1.053 159 I CA -0.777 60.527 61.300 0.006 0.000 1.050 159 I CB 2.138 40.079 38.000 -0.098 0.000 1.239 159 I HN 0.672 nan 8.210 nan 0.000 0.439 160 E N 2.501 122.641 120.200 -0.099 0.000 2.292 160 E HA 0.196 4.547 4.350 0.002 0.000 0.272 160 E C -1.431 175.022 176.600 -0.244 0.000 0.881 160 E CA -0.688 55.591 56.400 -0.202 0.000 0.754 160 E CB 2.161 31.815 29.700 -0.077 0.000 1.201 160 E HN 0.760 nan 8.360 nan 0.000 0.425 161 E N 4.150 124.195 120.200 -0.257 0.000 2.166 161 E HA 0.205 4.556 4.350 0.002 0.000 0.279 161 E C -0.301 176.179 176.600 -0.201 0.000 1.095 161 E CA -0.494 55.778 56.400 -0.214 0.000 0.888 161 E CB 0.611 30.201 29.700 -0.183 0.000 1.041 161 E HN 0.336 nan 8.360 nan 0.000 0.414 162 V N 1.470 121.256 119.914 -0.213 0.000 3.267 162 V HA 0.819 4.940 4.120 0.002 0.000 0.317 162 V C 0.192 176.214 176.094 -0.119 0.000 1.131 162 V CA -0.655 61.528 62.300 -0.195 0.000 1.031 162 V CB 1.164 32.798 31.823 -0.316 0.000 1.159 162 V HN 0.737 nan 8.190 nan 0.000 0.454 163 A N 0.823 123.597 122.820 -0.077 0.000 2.401 163 A HA 0.457 4.778 4.320 0.002 0.000 0.259 163 A C 1.043 178.609 177.584 -0.030 0.000 1.103 163 A CA -0.485 51.528 52.037 -0.040 0.000 0.789 163 A CB 0.166 19.159 19.000 -0.013 0.000 1.035 163 A HN 1.016 nan 8.150 nan 0.000 0.491 164 L N 1.297 122.505 121.223 -0.025 0.000 2.137 164 L HA -0.199 4.142 4.340 0.002 0.000 0.213 164 L C 2.392 179.265 176.870 0.006 0.000 1.085 164 L CA 2.346 57.176 54.840 -0.015 0.000 0.760 164 L CB -1.006 41.045 42.059 -0.013 0.000 0.893 164 L HN 1.048 nan 8.230 nan 0.000 0.434 165 E N 0.694 120.902 120.200 0.013 0.000 2.021 165 E HA -0.261 4.091 4.350 0.002 0.000 0.200 165 E C 1.544 178.179 176.600 0.058 0.000 1.015 165 E CA 2.019 58.438 56.400 0.031 0.000 0.824 165 E CB -0.151 29.567 29.700 0.031 0.000 0.762 165 E HN 0.725 nan 8.360 nan 0.000 0.454 166 E N 0.578 120.828 120.200 0.084 0.000 2.516 166 E HA -0.056 4.295 4.350 0.002 0.000 0.199 166 E C 2.005 178.745 176.600 0.234 0.000 1.069 166 E CA 0.245 56.751 56.400 0.176 0.000 0.876 166 E CB -0.071 29.785 29.700 0.260 0.000 0.843 166 E HN 0.094 nan 8.360 nan 0.000 0.530 167 V N 2.287 122.269 119.914 0.113 0.000 2.688 167 V HA -0.255 3.866 4.120 0.002 0.000 0.256 167 V C 2.364 178.545 176.094 0.144 0.000 1.084 167 V CA 2.224 64.582 62.300 0.097 0.000 1.103 167 V CB -0.388 31.452 31.823 0.028 0.000 0.688 167 V HN 0.536 nan 8.190 nan 0.000 0.480 168 S N -1.371 114.402 115.700 0.121 0.000 2.562 168 S HA 0.000 4.472 4.470 0.002 0.000 0.221 168 S C 1.584 176.231 174.600 0.078 0.000 0.975 168 S CA 0.357 58.608 58.200 0.085 0.000 0.918 168 S CB -0.179 63.054 63.200 0.054 0.000 0.772 168 S HN 0.672 nan 8.310 nan 0.000 0.531 169 K N -0.226 120.249 120.400 0.124 0.000 2.367 169 K HA 0.254 4.576 4.320 0.002 0.000 0.194 169 K C -0.685 175.777 176.600 -0.230 0.000 1.027 169 K CA 0.201 56.446 56.287 -0.071 0.000 1.075 169 K CB 0.264 32.666 32.500 -0.163 0.000 0.845 169 K HN 0.436 nan 8.250 nan 0.000 0.529 170 Y N -0.220 120.094 120.300 0.023 0.000 2.698 170 Y HA 0.504 5.055 4.550 0.002 0.000 0.332 170 Y C 0.607 176.514 175.900 0.012 0.000 1.119 170 Y CA -1.609 56.504 58.100 0.023 0.000 1.109 170 Y CB 0.761 39.233 38.460 0.021 0.000 1.308 170 Y HN -0.157 nan 8.280 nan 0.000 0.499 171 G N 0.546 109.468 108.800 0.204 0.000 2.335 171 G HA2 0.552 4.513 3.960 0.002 0.000 0.316 171 G HA3 0.552 4.513 3.960 0.002 0.000 0.316 171 G C -1.367 173.571 174.900 0.063 0.000 1.129 171 G CA -0.481 44.676 45.100 0.095 0.000 0.899 171 G HN 0.381 nan 8.290 nan 0.000 0.448 172 V N 3.445 123.374 119.914 0.025 0.000 2.732 172 V HA 0.578 4.699 4.120 0.002 0.000 0.310 172 V C 0.770 176.840 176.094 -0.040 0.000 1.053 172 V CA -0.790 61.498 62.300 -0.021 0.000 0.957 172 V CB 1.325 33.133 31.823 -0.025 0.000 1.018 172 V HN 0.825 nan 8.190 nan 0.000 0.452 173 I N 0.577 121.104 120.570 -0.073 0.000 3.830 173 I HA 0.792 4.964 4.170 0.002 0.000 0.272 173 I C 0.004 176.078 176.117 -0.071 0.000 1.333 173 I CA -1.035 60.220 61.300 -0.075 0.000 1.006 173 I CB 1.235 39.174 38.000 -0.102 0.000 1.472 173 I HN 0.660 nan 8.210 nan 0.000 0.604 174 R N 0.366 120.832 120.500 -0.057 0.000 3.008 174 R HA 0.510 4.851 4.340 0.002 0.000 0.284 174 R C -1.668 174.636 176.300 0.007 0.000 1.187 174 R CA -0.190 55.892 56.100 -0.029 0.000 1.139 174 R CB 1.207 31.499 30.300 -0.013 0.000 1.273 174 R HN 1.190 nan 8.270 nan 0.000 0.410 175 G N 2.933 111.767 108.800 0.057 0.000 2.742 175 G HA2 0.299 4.260 3.960 0.002 0.000 0.296 175 G HA3 0.299 4.260 3.960 0.002 0.000 0.296 175 G C -1.065 173.977 174.900 0.237 0.000 1.436 175 G CA -0.918 44.256 45.100 0.123 0.000 0.928 175 G HN 0.604 nan 8.290 nan 0.000 0.520 176 E N -0.021 120.273 120.200 0.158 0.000 2.418 176 E HA 0.184 4.536 4.350 0.002 0.000 0.261 176 E C -0.402 176.304 176.600 0.178 0.000 1.070 176 E CA -0.708 55.794 56.400 0.170 0.000 0.931 176 E CB 1.422 31.184 29.700 0.104 0.000 0.954 176 E HN 0.541 nan 8.360 nan 0.000 0.439 177 W N 3.136 124.380 121.300 -0.094 0.000 2.202 177 W HA 0.214 4.875 4.660 0.002 0.000 0.332 177 W C -0.339 176.037 176.519 -0.239 0.000 1.263 177 W CA -0.474 56.662 57.345 -0.349 0.000 1.223 177 W CB 0.678 29.973 29.460 -0.276 0.000 1.128 177 W HN 0.532 nan 8.180 nan 0.000 0.573 178 L N 2.971 123.740 121.223 -0.757 0.000 2.663 178 L HA 0.355 4.696 4.340 0.002 0.000 0.218 178 L C -0.191 175.945 176.870 -1.223 0.000 1.043 178 L CA 0.986 55.456 54.840 -0.615 0.000 0.876 178 L CB -0.282 41.523 42.059 -0.423 0.000 1.263 178 L HN 0.521 nan 8.230 nan 0.000 0.486 179 E N -1.270 117.843 120.200 -1.812 0.000 2.447 179 E HA 0.183 4.534 4.350 0.002 0.000 0.279 179 E C -1.155 174.642 176.600 -1.337 0.000 1.053 179 E CA -0.831 54.721 56.400 -1.414 0.000 0.840 179 E CB 1.417 30.802 29.700 -0.524 0.000 1.409 179 E HN -0.043 nan 8.360 nan 0.000 0.461 180 E N 0.326 120.280 120.200 -0.410 0.000 2.406 180 E HA 0.172 4.523 4.350 0.002 0.000 0.258 180 E C 0.470 177.001 176.600 -0.116 0.000 1.043 180 E CA 1.099 57.469 56.400 -0.048 0.000 0.929 180 E CB -0.052 29.727 29.700 0.132 0.000 0.969 180 E HN 0.761 nan 8.360 nan 0.000 0.462 181 G N 2.939 111.691 108.800 -0.080 0.000 2.148 181 G HA2 -0.243 3.718 3.960 0.002 0.000 0.254 181 G HA3 -0.243 3.718 3.960 0.002 0.000 0.254 181 G C -0.134 174.832 174.900 0.109 0.000 0.981 181 G CA 0.199 45.355 45.100 0.093 0.000 0.670 181 G HN 0.484 nan 8.290 nan 0.000 0.528 182 V N 0.414 120.157 119.914 -0.284 0.000 2.483 182 V HA 0.735 4.856 4.120 0.002 0.000 0.297 182 V C -0.672 175.127 176.094 -0.491 0.000 1.027 182 V CA -1.068 61.112 62.300 -0.199 0.000 0.855 182 V CB 1.415 33.079 31.823 -0.264 0.000 0.995 182 V HN 0.255 nan 8.190 nan 0.000 0.424 183 Y N 1.263 121.467 120.300 -0.161 0.000 2.477 183 Y HA 0.473 5.025 4.550 0.002 0.000 0.347 183 Y C 0.175 175.988 175.900 -0.146 0.000 0.981 183 Y CA -1.205 56.816 58.100 -0.132 0.000 1.033 183 Y CB 1.755 40.180 38.460 -0.059 0.000 1.245 183 Y HN 0.661 nan 8.280 nan 0.000 0.455 184 E N 3.538 123.735 120.200 -0.005 0.000 2.152 184 E HA 0.306 4.658 4.350 0.002 0.000 0.285 184 E C -0.750 175.852 176.600 0.003 0.000 1.043 184 E CA -0.323 56.039 56.400 -0.064 0.000 0.839 184 E CB 0.510 30.160 29.700 -0.085 0.000 1.069 184 E HN 0.627 nan 8.360 nan 0.000 0.399 185 I N 6.008 126.566 120.570 -0.019 0.000 2.664 185 I HA -0.096 4.076 4.170 0.002 0.000 0.284 185 I C 1.379 177.489 176.117 -0.013 0.000 1.154 185 I CA 0.116 61.407 61.300 -0.015 0.000 1.402 185 I CB 0.457 38.432 38.000 -0.042 0.000 1.395 185 I HN 0.486 nan 8.210 nan 0.000 0.545 186 K N 3.387 123.788 120.400 0.002 0.000 2.202 186 K HA 0.127 4.449 4.320 0.002 0.000 0.201 186 K C 0.179 176.776 176.600 -0.005 0.000 1.051 186 K CA 0.738 57.026 56.287 0.003 0.000 0.977 186 K CB 0.054 32.564 32.500 0.017 0.000 0.792 186 K HN 0.621 nan 8.250 nan 0.000 0.469 187 D N -1.240 119.154 120.400 -0.010 0.000 2.653 187 D HA 0.337 4.978 4.640 0.002 0.000 0.258 187 D C -1.510 174.777 176.300 -0.022 0.000 1.252 187 D CA -0.398 53.594 54.000 -0.014 0.000 0.777 187 D CB 1.304 42.099 40.800 -0.007 0.000 1.339 187 D HN -0.191 nan 8.370 nan 0.000 0.422 188 M N 1.764 121.352 119.600 -0.020 0.000 2.213 188 M HA 0.358 4.839 4.480 0.002 0.000 0.286 188 M C -1.280 175.015 176.300 -0.009 0.000 1.008 188 M CA -1.035 54.253 55.300 -0.021 0.000 0.937 188 M CB 2.359 34.941 32.600 -0.029 0.000 1.600 188 M HN 0.215 nan 8.290 nan 0.000 0.450 189 V N 3.038 122.949 119.914 -0.005 0.000 2.483 189 V HA 0.440 4.561 4.120 0.002 0.000 0.295 189 V C -0.677 175.426 176.094 0.015 0.000 1.035 189 V CA -0.326 61.977 62.300 0.005 0.000 0.896 189 V CB 1.964 33.789 31.823 0.004 0.000 0.986 189 V HN 0.856 nan 8.190 nan 0.000 0.447 190 E N 5.443 125.655 120.200 0.020 0.000 2.180 190 E HA 0.274 4.625 4.350 0.002 0.000 0.283 190 E C 0.237 176.857 176.600 0.034 0.000 1.061 190 E CA 0.164 56.582 56.400 0.030 0.000 0.861 190 E CB 0.298 30.014 29.700 0.026 0.000 1.056 190 E HN 0.597 nan 8.360 nan 0.000 0.407 191 K N 3.749 124.179 120.400 0.051 0.000 3.356 191 K HA -0.174 4.147 4.320 0.002 0.000 0.270 191 K C -2.150 174.476 176.600 0.042 0.000 0.901 191 K CA 0.607 56.927 56.287 0.055 0.000 0.688 191 K CB -1.181 31.341 32.500 0.036 0.000 1.460 191 K HN 0.564 nan 8.250 nan 0.000 0.458 192 P HA -0.002 nan 4.420 nan 0.000 0.277 192 P C -0.737 176.580 177.300 0.029 0.000 1.271 192 P CA -0.331 62.785 63.100 0.026 0.000 0.795 192 P CB 0.524 32.235 31.700 0.018 0.000 1.101 193 N N -1.515 117.197 118.700 0.020 0.000 2.466 193 N HA 0.167 4.909 4.740 0.002 0.000 0.294 193 N C 1.078 176.596 175.510 0.014 0.000 1.129 193 N CA -0.831 52.231 53.050 0.020 0.000 0.931 193 N CB 0.976 39.472 38.487 0.016 0.000 1.193 193 N HN 0.272 nan 8.380 nan 0.000 0.500 194 Q N 0.381 120.189 119.800 0.013 0.000 2.103 194 Q HA -0.330 4.011 4.340 0.002 0.000 0.213 194 Q C 1.423 177.425 176.000 0.002 0.000 1.008 194 Q CA 2.394 58.201 55.803 0.006 0.000 0.879 194 Q CB -0.333 28.409 28.738 0.006 0.000 0.946 194 Q HN 0.776 nan 8.270 nan 0.000 0.413 195 E N 1.003 121.205 120.200 0.003 0.000 2.160 195 E HA -0.199 4.153 4.350 0.002 0.000 0.195 195 E C 0.252 176.853 176.600 0.001 0.000 0.991 195 E CA 1.513 57.914 56.400 0.002 0.000 0.810 195 E CB -0.211 29.491 29.700 0.003 0.000 0.742 195 E HN 0.606 nan 8.360 nan 0.000 0.466 196 D N 0.178 120.579 120.400 0.002 0.000 2.952 196 D HA 0.395 5.037 4.640 0.002 0.000 0.373 196 D C -0.737 175.563 176.300 0.000 0.000 1.360 196 D CA -0.549 53.452 54.000 0.001 0.000 0.788 196 D CB 0.275 41.077 40.800 0.002 0.000 1.192 196 D HN 0.234 nan 8.370 nan 0.000 0.462 197 A N 1.960 124.779 122.820 -0.003 0.000 2.274 197 A HA 0.564 4.885 4.320 0.002 0.000 0.309 197 A C -1.053 176.523 177.584 -0.014 0.000 1.226 197 A CA -1.189 50.844 52.037 -0.006 0.000 0.853 197 A CB 1.078 20.073 19.000 -0.007 0.000 1.146 197 A HN 0.083 nan 8.150 nan 0.000 0.518 198 P HA -0.089 nan 4.420 nan 0.000 0.223 198 P C 0.371 177.650 177.300 -0.034 0.000 1.144 198 P CA 1.781 64.869 63.100 -0.021 0.000 0.783 198 P CB 0.097 31.785 31.700 -0.020 0.000 0.771 199 S N -1.248 114.424 115.700 -0.047 0.000 2.654 199 S HA 0.193 4.664 4.470 0.002 0.000 0.267 199 S C -0.170 174.383 174.600 -0.078 0.000 1.151 199 S CA -0.490 57.669 58.200 -0.069 0.000 0.873 199 S CB -0.174 62.962 63.200 -0.106 0.000 1.181 199 S HN 0.124 nan 8.310 nan 0.000 0.489 200 N N 0.161 118.798 118.700 -0.104 0.000 2.200 200 N HA 0.187 4.929 4.740 0.002 0.000 0.224 200 N C -0.675 174.737 175.510 -0.163 0.000 1.179 200 N CA -0.276 52.705 53.050 -0.115 0.000 0.877 200 N CB 0.016 38.443 38.487 -0.099 0.000 1.072 200 N HN 0.462 nan 8.380 nan 0.000 0.519 201 L N 1.935 123.049 121.223 -0.181 0.000 2.261 201 L HA 0.571 4.912 4.340 0.002 0.000 0.289 201 L C 0.459 177.221 176.870 -0.180 0.000 1.059 201 L CA -0.721 53.989 54.840 -0.215 0.000 0.816 201 L CB 0.184 42.069 42.059 -0.290 0.000 1.191 201 L HN 0.105 nan 8.230 nan 0.000 0.431 202 A N 4.256 126.954 122.820 -0.203 0.000 2.294 202 A HA 0.718 5.039 4.320 0.002 0.000 0.330 202 A C -0.215 177.332 177.584 -0.062 0.000 1.133 202 A CA -0.521 51.418 52.037 -0.163 0.000 0.836 202 A CB 1.240 19.982 19.000 -0.430 0.000 1.190 202 A HN 0.373 nan 8.150 nan 0.000 0.492 203 V N 3.053 122.985 119.914 0.031 0.000 2.583 203 V HA 0.217 4.339 4.120 0.002 0.000 0.287 203 V C 0.089 176.287 176.094 0.173 0.000 1.051 203 V CA -0.206 62.127 62.300 0.056 0.000 1.010 203 V CB 0.790 32.610 31.823 -0.005 0.000 0.988 203 V HN 0.635 nan 8.190 nan 0.000 0.478 204 I N 2.827 123.507 120.570 0.183 0.000 2.947 204 I HA 0.407 4.578 4.170 0.002 0.000 0.314 204 I C 1.267 177.552 176.117 0.280 0.000 1.028 204 I CA -0.476 60.960 61.300 0.227 0.000 1.077 204 I CB 1.465 39.580 38.000 0.192 0.000 1.274 204 I HN 0.694 nan 8.210 nan 0.000 0.485 205 G N 3.915 112.827 108.800 0.187 0.000 3.102 205 G HA2 0.201 4.163 3.960 0.002 0.000 0.264 205 G HA3 0.201 4.163 3.960 0.002 0.000 0.264 205 G C 0.146 175.061 174.900 0.025 0.000 0.788 205 G CA -0.135 45.024 45.100 0.098 0.000 2.029 205 G HN 0.321 nan 8.290 nan 0.000 0.608 206 R N 0.842 121.459 120.500 0.196 0.000 2.659 206 R HA 0.236 4.578 4.340 0.002 0.000 0.290 206 R C -1.600 174.960 176.300 0.434 0.000 1.253 206 R CA -0.648 55.531 56.100 0.132 0.000 1.010 206 R CB 1.126 31.434 30.300 0.015 0.000 1.236 206 R HN 0.284 nan 8.270 nan 0.000 0.413 207 Y N 1.624 121.844 120.300 -0.132 0.000 2.773 207 Y HA 0.651 5.202 4.550 0.002 0.000 0.323 207 Y C 0.466 176.227 175.900 -0.232 0.000 1.183 207 Y CA -1.799 56.201 58.100 -0.167 0.000 1.144 207 Y CB 1.587 39.917 38.460 -0.217 0.000 1.340 207 Y HN 0.310 nan 8.280 nan 0.000 0.531 208 I N 2.408 122.921 120.570 -0.094 0.000 2.606 208 I HA 0.174 4.345 4.170 0.002 0.000 0.275 208 I C -1.635 174.287 176.117 -0.326 0.000 1.220 208 I CA -0.034 61.107 61.300 -0.264 0.000 1.098 208 I CB 1.030 38.920 38.000 -0.184 0.000 1.321 208 I HN 0.238 nan 8.210 nan 0.000 0.468 209 L N 4.522 125.370 121.223 -0.625 0.000 2.322 209 L HA 0.548 4.889 4.340 0.002 0.000 0.279 209 L C 0.656 177.284 176.870 -0.405 0.000 1.036 209 L CA -0.646 53.852 54.840 -0.570 0.000 0.807 209 L CB 1.984 43.572 42.059 -0.786 0.000 1.226 209 L HN 0.511 nan 8.230 nan 0.000 0.433 210 T N -1.386 113.082 114.554 -0.143 0.000 2.889 210 T HA 0.244 4.596 4.350 0.002 0.000 0.291 210 T C -1.965 172.758 174.700 0.037 0.000 0.995 210 T CA -1.873 60.235 62.100 0.014 0.000 1.092 210 T CB 1.381 70.290 68.868 0.070 0.000 0.954 210 T HN 0.336 nan 8.240 nan 0.000 0.506 211 P HA -0.231 nan 4.420 nan 0.000 0.218 211 P C 1.414 178.796 177.300 0.136 0.000 1.150 211 P CA 1.367 64.587 63.100 0.201 0.000 0.841 211 P CB -0.030 31.828 31.700 0.263 0.000 0.784 212 D N -0.664 119.790 120.400 0.089 0.000 2.265 212 D HA -0.189 4.452 4.640 0.002 0.000 0.208 212 D C 1.835 178.158 176.300 0.038 0.000 0.977 212 D CA 0.748 54.795 54.000 0.078 0.000 0.871 212 D CB -0.859 39.973 40.800 0.054 0.000 0.925 212 D HN 0.144 nan 8.370 nan 0.000 0.485 213 I N 0.572 121.108 120.570 -0.057 0.000 2.194 213 I HA -0.247 3.925 4.170 0.002 0.000 0.246 213 I C 2.031 178.118 176.117 -0.050 0.000 1.093 213 I CA 1.071 62.311 61.300 -0.100 0.000 1.355 213 I CB -0.552 37.334 38.000 -0.189 0.000 1.046 213 I HN -0.128 nan 8.210 nan 0.000 0.413 214 F N 0.699 120.712 119.950 0.106 0.000 2.063 214 F HA -0.332 4.196 4.527 0.002 0.000 0.298 214 F C 2.585 178.409 175.800 0.040 0.000 1.109 214 F CA 1.710 59.745 58.000 0.059 0.000 1.212 214 F CB -0.845 38.168 39.000 0.020 0.000 0.973 214 F HN 0.171 nan 8.300 nan 0.000 0.480 215 E N 1.303 121.641 120.200 0.229 0.000 2.085 215 E HA -0.215 4.136 4.350 0.002 0.000 0.194 215 E C 1.865 178.523 176.600 0.097 0.000 0.994 215 E CA 1.722 58.203 56.400 0.134 0.000 0.801 215 E CB -0.684 29.078 29.700 0.104 0.000 0.743 215 E HN 0.502 nan 8.360 nan 0.000 0.453 216 I N 0.039 120.657 120.570 0.079 0.000 2.226 216 I HA -0.244 3.928 4.170 0.002 0.000 0.245 216 I C 2.024 178.180 176.117 0.064 0.000 1.100 216 I CA 0.518 61.852 61.300 0.056 0.000 1.374 216 I CB -0.316 37.703 38.000 0.033 0.000 1.057 216 I HN 0.202 nan 8.210 nan 0.000 0.413 217 L N 0.128 121.401 121.223 0.083 0.000 2.017 217 L HA -0.209 4.133 4.340 0.002 0.000 0.208 217 L C 2.756 179.682 176.870 0.094 0.000 1.073 217 L CA 1.811 56.707 54.840 0.094 0.000 0.745 217 L CB -1.585 40.548 42.059 0.124 0.000 0.894 217 L HN 0.243 nan 8.230 nan 0.000 0.432 218 S N -0.730 115.030 115.700 0.099 0.000 2.356 218 S HA -0.237 4.234 4.470 0.002 0.000 0.223 218 S C 1.992 176.632 174.600 0.066 0.000 1.032 218 S CA 1.561 59.810 58.200 0.082 0.000 1.005 218 S CB -0.087 63.159 63.200 0.076 0.000 0.867 218 S HN 0.466 nan 8.310 nan 0.000 0.449 219 E N 0.137 120.374 120.200 0.061 0.000 2.160 219 E HA -0.091 4.261 4.350 0.002 0.000 0.195 219 E C 0.090 176.718 176.600 0.047 0.000 0.991 219 E CA 0.880 57.309 56.400 0.049 0.000 0.810 219 E CB -0.187 29.539 29.700 0.044 0.000 0.742 219 E HN 0.430 nan 8.360 nan 0.000 0.466 220 T N 1.484 116.070 114.554 0.052 0.000 2.946 220 T HA -0.059 4.292 4.350 0.002 0.000 0.312 220 T C 0.045 174.774 174.700 0.050 0.000 1.066 220 T CA 0.495 62.625 62.100 0.050 0.000 1.138 220 T CB 0.803 69.705 68.868 0.057 0.000 1.014 220 T HN 0.044 nan 8.240 nan 0.000 0.544 221 K N 3.376 123.802 120.400 0.042 0.000 2.182 221 K HA 0.401 4.722 4.320 0.002 0.000 0.262 221 K C -2.602 174.022 176.600 0.039 0.000 0.957 221 K CA -2.349 53.961 56.287 0.038 0.000 0.842 221 K CB 0.938 33.456 32.500 0.030 0.000 1.099 221 K HN 0.241 nan 8.250 nan 0.000 0.438 222 P HA -0.030 nan 4.420 nan 0.000 0.264 222 P C -0.323 176.995 177.300 0.029 0.000 1.183 222 P CA 0.188 63.310 63.100 0.036 0.000 0.763 222 P CB 1.018 32.736 31.700 0.030 0.000 0.807 223 G N 2.578 111.396 108.800 0.030 0.000 2.535 223 G HA2 -0.014 3.947 3.960 0.002 0.000 0.200 223 G HA3 -0.014 3.947 3.960 0.002 0.000 0.200 223 G C 0.438 175.351 174.900 0.022 0.000 1.388 223 G CA -0.185 44.930 45.100 0.025 0.000 0.720 223 G HN 0.278 nan 8.290 nan 0.000 0.598 224 K N 1.846 122.260 120.400 0.025 0.000 2.589 224 K HA 0.308 4.629 4.320 0.002 0.000 0.204 224 K C -0.038 176.575 176.600 0.020 0.000 1.029 224 K CA 0.072 56.372 56.287 0.022 0.000 1.177 224 K CB -0.268 32.247 32.500 0.024 0.000 0.902 224 K HN 0.260 nan 8.250 nan 0.000 0.501 225 N N -0.276 118.436 118.700 0.020 0.000 3.398 225 N HA -0.137 4.604 4.740 0.002 0.000 0.284 225 N C -0.415 175.105 175.510 0.016 0.000 1.287 225 N CA -0.364 52.696 53.050 0.016 0.000 0.762 225 N CB -0.524 37.974 38.487 0.018 0.000 1.669 225 N HN 0.100 nan 8.380 nan 0.000 0.353 226 N N 0.187 118.894 118.700 0.011 0.000 2.449 226 N HA -0.005 4.737 4.740 0.002 0.000 0.191 226 N C -0.491 175.026 175.510 0.012 0.000 1.161 226 N CA 0.521 53.576 53.050 0.009 0.000 0.863 226 N CB 0.015 38.502 38.487 0.000 0.000 0.980 226 N HN 0.435 nan 8.380 nan 0.000 0.458 227 E N 0.585 120.796 120.200 0.019 0.000 2.227 227 E HA 0.394 4.745 4.350 0.002 0.000 0.268 227 E C 0.018 176.650 176.600 0.054 0.000 0.990 227 E CA -1.154 55.266 56.400 0.033 0.000 0.856 227 E CB 1.747 31.468 29.700 0.034 0.000 1.159 227 E HN 0.313 nan 8.360 nan 0.000 0.401 228 I N -1.539 119.079 120.570 0.080 0.000 2.460 228 I HA 0.421 4.592 4.170 0.002 0.000 0.298 228 I C -0.567 175.604 176.117 0.089 0.000 0.989 228 I CA -0.908 60.441 61.300 0.082 0.000 1.173 228 I CB 1.321 39.378 38.000 0.095 0.000 1.338 228 I HN 0.324 nan 8.210 nan 0.000 0.456 229 Q N 3.930 123.775 119.800 0.075 0.000 2.359 229 Q HA 0.276 4.618 4.340 0.002 0.000 0.274 229 Q C 0.601 176.645 176.000 0.073 0.000 1.074 229 Q CA -0.747 55.103 55.803 0.079 0.000 0.810 229 Q CB 3.054 31.834 28.738 0.069 0.000 1.342 229 Q HN 0.883 nan 8.270 nan 0.000 0.427 230 I N -0.375 120.251 120.570 0.092 0.000 2.227 230 I HA -0.343 3.828 4.170 0.002 0.000 0.250 230 I C 1.792 177.931 176.117 0.037 0.000 1.087 230 I CA 1.978 63.330 61.300 0.086 0.000 1.352 230 I CB -1.750 36.350 38.000 0.167 0.000 1.043 230 I HN 0.560 nan 8.210 nan 0.000 0.425 231 T N 0.712 115.288 114.554 0.037 0.000 2.665 231 T HA -0.206 4.145 4.350 0.002 0.000 0.268 231 T C 1.641 176.345 174.700 0.006 0.000 1.035 231 T CA 2.066 64.172 62.100 0.011 0.000 1.151 231 T CB -0.469 68.412 68.868 0.022 0.000 0.862 231 T HN 0.483 nan 8.240 nan 0.000 0.438 232 D N 0.758 121.170 120.400 0.019 0.000 2.144 232 D HA -0.008 4.633 4.640 0.002 0.000 0.199 232 D C 2.305 178.612 176.300 0.012 0.000 0.984 232 D CA 1.169 55.178 54.000 0.016 0.000 0.834 232 D CB -0.289 40.526 40.800 0.025 0.000 0.955 232 D HN 0.411 nan 8.370 nan 0.000 0.465 233 A N 0.864 123.694 122.820 0.017 0.000 1.855 233 A HA -0.097 4.224 4.320 0.002 0.000 0.215 233 A C 2.436 180.013 177.584 -0.013 0.000 1.191 233 A CA 0.772 52.816 52.037 0.011 0.000 0.613 233 A CB -0.857 18.158 19.000 0.025 0.000 0.829 233 A HN 0.186 nan 8.150 nan 0.000 0.442 234 L N -0.968 120.236 121.223 -0.032 0.000 2.081 234 L HA -0.238 4.104 4.340 0.002 0.000 0.212 234 L C 2.890 179.729 176.870 -0.051 0.000 1.080 234 L CA 1.369 56.169 54.840 -0.068 0.000 0.754 234 L CB -0.569 41.419 42.059 -0.117 0.000 0.893 234 L HN 0.387 nan 8.230 nan 0.000 0.433 235 R N -0.166 120.314 120.500 -0.033 0.000 2.109 235 R HA -0.158 4.184 4.340 0.002 0.000 0.227 235 R C 2.284 178.574 176.300 -0.018 0.000 1.132 235 R CA 2.328 58.414 56.100 -0.023 0.000 0.907 235 R CB -0.922 29.371 30.300 -0.011 0.000 0.825 235 R HN 0.310 nan 8.270 nan 0.000 0.432 236 T N 1.279 115.828 114.554 -0.009 0.000 2.649 236 T HA -0.298 4.053 4.350 0.002 0.000 0.268 236 T C 1.816 176.511 174.700 -0.008 0.000 1.036 236 T CA 2.047 64.145 62.100 -0.003 0.000 1.157 236 T CB -0.335 68.536 68.868 0.005 0.000 0.861 236 T HN 0.412 nan 8.240 nan 0.000 0.445 237 Q N 0.454 120.244 119.800 -0.016 0.000 2.050 237 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 237 Q C 2.527 178.512 176.000 -0.025 0.000 0.980 237 Q CA 1.508 57.298 55.803 -0.021 0.000 0.840 237 Q CB -0.327 28.389 28.738 -0.036 0.000 0.898 237 Q HN 0.585 nan 8.270 nan 0.000 0.424 238 A N 0.983 123.783 122.820 -0.034 0.000 2.019 238 A HA -0.176 4.146 4.320 0.002 0.000 0.219 238 A C 2.042 179.612 177.584 -0.023 0.000 1.164 238 A CA 1.431 53.446 52.037 -0.035 0.000 0.644 238 A CB -0.446 18.529 19.000 -0.043 0.000 0.805 238 A HN 0.234 nan 8.150 nan 0.000 0.449 239 K N -0.049 120.342 120.400 -0.016 0.000 2.044 239 K HA -0.053 4.268 4.320 0.002 0.000 0.204 239 K C 2.210 178.807 176.600 -0.005 0.000 1.049 239 K CA 1.134 57.416 56.287 -0.009 0.000 0.945 239 K CB -0.197 32.300 32.500 -0.005 0.000 0.724 239 K HN 0.499 nan 8.250 nan 0.000 0.440 240 R N 0.320 120.818 120.500 -0.003 0.000 2.057 240 R HA -0.010 4.331 4.340 0.002 0.000 0.229 240 R C 2.303 178.603 176.300 0.000 0.000 1.136 240 R CA 0.983 57.084 56.100 0.001 0.000 0.952 240 R CB -0.045 30.258 30.300 0.006 0.000 0.848 240 R HN 0.016 nan 8.270 nan 0.000 0.430 241 K N -0.089 120.309 120.400 -0.003 0.000 3.215 241 K HA 0.222 4.544 4.320 0.002 0.000 0.171 241 K C 0.456 177.049 176.600 -0.012 0.000 1.127 241 K CA -0.112 56.173 56.287 -0.003 0.000 1.421 241 K CB 0.289 32.788 32.500 -0.001 0.000 1.962 241 K HN -0.093 nan 8.250 nan 0.000 0.478 242 R N 0.610 121.097 120.500 -0.021 0.000 3.737 242 R HA 0.211 4.552 4.340 0.002 0.000 0.240 242 R C -1.785 174.486 176.300 -0.048 0.000 1.044 242 R CA -0.247 55.831 56.100 -0.037 0.000 1.164 242 R CB 0.435 30.713 30.300 -0.037 0.000 1.244 242 R HN 0.579 nan 8.270 nan 0.000 0.537 243 I N 3.025 123.556 120.570 -0.066 0.000 2.607 243 I HA 0.540 4.711 4.170 0.002 0.000 0.290 243 I C -1.187 174.873 176.117 -0.095 0.000 1.129 243 I CA -0.938 60.317 61.300 -0.075 0.000 1.042 243 I CB 2.194 40.147 38.000 -0.078 0.000 1.242 243 I HN 0.537 nan 8.210 nan 0.000 0.421 244 I N 5.943 126.447 120.570 -0.110 0.000 2.392 244 I HA 0.639 4.811 4.170 0.002 0.000 0.295 244 I C 0.606 176.698 176.117 -0.043 0.000 0.985 244 I CA -0.515 60.710 61.300 -0.125 0.000 1.221 244 I CB 1.912 39.758 38.000 -0.256 0.000 1.366 244 I HN 0.797 nan 8.210 nan 0.000 0.467 245 A N 5.969 128.795 122.820 0.009 0.000 2.306 245 A HA 0.557 4.878 4.320 0.002 0.000 0.314 245 A C -1.371 176.324 177.584 0.185 0.000 1.164 245 A CA -0.210 51.863 52.037 0.060 0.000 0.822 245 A CB 0.665 19.676 19.000 0.018 0.000 1.130 245 A HN 0.609 nan 8.150 nan 0.000 0.496 246 Y N 1.109 121.433 120.300 0.039 0.000 2.346 246 Y HA 0.447 4.999 4.550 0.002 0.000 0.332 246 Y C -0.157 175.806 175.900 0.105 0.000 0.985 246 Y CA -0.674 57.469 58.100 0.072 0.000 1.112 246 Y CB 1.714 40.213 38.460 0.064 0.000 1.170 246 Y HN 0.717 nan 8.280 nan 0.000 0.447 247 Q N 7.838 127.403 119.800 -0.391 0.000 2.472 247 Q HA 0.278 4.619 4.340 0.002 0.000 0.227 247 Q C -0.793 174.613 176.000 -0.989 0.000 1.156 247 Q CA -0.654 54.843 55.803 -0.511 0.000 0.924 247 Q CB -0.059 28.544 28.738 -0.225 0.000 1.354 247 Q HN 0.581 nan 8.270 nan 0.000 0.525 248 F N 1.143 120.516 119.950 -0.962 0.000 2.485 248 F HA 0.363 4.892 4.527 0.002 0.000 0.327 248 F C -0.468 175.159 175.800 -0.289 0.000 1.203 248 F CA -0.687 56.863 58.000 -0.750 0.000 1.295 248 F CB 0.566 39.386 39.000 -0.300 0.000 1.191 248 F HN 0.120 nan 8.300 nan 0.000 0.588 249 K N 1.672 122.136 120.400 0.105 0.000 2.213 249 K HA 0.640 4.961 4.320 0.002 0.000 0.270 249 K C -0.130 176.670 176.600 0.334 0.000 1.002 249 K CA -0.258 56.062 56.287 0.055 0.000 0.868 249 K CB 1.268 33.575 32.500 -0.322 0.000 1.093 249 K HN 1.173 nan 8.250 nan 0.000 0.454 250 G N 1.814 110.877 108.800 0.439 0.000 2.406 250 G HA2 -0.125 3.837 3.960 0.002 0.000 0.680 250 G HA3 -0.125 3.837 3.960 0.002 0.000 0.680 250 G C -1.597 173.594 174.900 0.484 0.000 1.338 250 G CA -1.001 44.417 45.100 0.530 0.000 0.941 250 G HN 0.503 nan 8.290 nan 0.000 0.633 251 K N -0.137 120.454 120.400 0.319 0.000 2.098 251 K HA 0.719 5.040 4.320 0.002 0.000 0.258 251 K C 0.118 176.776 176.600 0.097 0.000 0.973 251 K CA -0.936 55.419 56.287 0.112 0.000 0.898 251 K CB 0.988 33.406 32.500 -0.138 0.000 1.057 251 K HN 0.715 nan 8.250 nan 0.000 0.447 252 R N 3.422 123.917 120.500 -0.008 0.000 2.532 252 R HA 0.206 4.547 4.340 0.002 0.000 0.297 252 R C -1.913 174.331 176.300 -0.094 0.000 0.984 252 R CA -0.460 55.667 56.100 0.045 0.000 0.884 252 R CB 0.738 31.162 30.300 0.206 0.000 1.182 252 R HN 0.590 nan 8.270 nan 0.000 0.442 253 Y N 1.785 122.171 120.300 0.143 0.000 2.331 253 Y HA 0.194 4.745 4.550 0.002 0.000 0.338 253 Y C 0.120 176.097 175.900 0.129 0.000 0.976 253 Y CA -0.875 57.305 58.100 0.134 0.000 1.137 253 Y CB 1.532 40.068 38.460 0.127 0.000 1.172 253 Y HN 0.557 nan 8.280 nan 0.000 0.478 254 D N 2.296 122.859 120.400 0.271 0.000 2.359 254 D HA 0.114 4.755 4.640 0.002 0.000 0.250 254 D C -0.220 176.218 176.300 0.231 0.000 1.264 254 D CA -0.056 54.077 54.000 0.221 0.000 0.911 254 D CB 0.400 41.319 40.800 0.200 0.000 1.056 254 D HN 0.630 nan 8.370 nan 0.000 0.499 255 C N 3.354 122.779 119.300 0.208 0.000 2.559 255 C HA 0.324 4.785 4.460 0.002 0.000 0.300 255 C C 2.164 177.263 174.990 0.182 0.000 1.288 255 C CA -0.154 59.010 59.018 0.243 0.000 1.699 255 C CB -0.864 26.995 27.740 0.199 0.000 1.819 255 C HN 0.784 nan 8.230 nan 0.000 0.600 256 G N 0.872 109.772 108.800 0.167 0.000 2.572 256 G HA2 0.066 4.027 3.960 0.002 0.000 0.216 256 G HA3 0.066 4.027 3.960 0.002 0.000 0.216 256 G C 0.656 175.724 174.900 0.280 0.000 1.133 256 G CA 0.728 45.917 45.100 0.148 0.000 0.791 256 G HN 0.618 nan 8.290 nan 0.000 0.538 257 S N -0.863 115.014 115.700 0.294 0.000 2.537 257 S HA 0.423 4.894 4.470 0.002 0.000 0.301 257 S C 1.047 175.827 174.600 0.300 0.000 1.092 257 S CA -0.123 58.219 58.200 0.237 0.000 1.048 257 S CB 1.988 65.275 63.200 0.145 0.000 1.053 257 S HN 0.436 nan 8.310 nan 0.000 0.501 258 V N 0.754 120.665 119.914 -0.006 0.000 2.515 258 V HA -0.091 4.030 4.120 0.002 0.000 0.250 258 V C 2.065 178.239 176.094 0.134 0.000 1.058 258 V CA 2.260 64.494 62.300 -0.110 0.000 1.064 258 V CB -0.990 30.562 31.823 -0.452 0.000 0.675 258 V HN 1.071 nan 8.190 nan 0.000 0.461 259 E N 0.743 120.999 120.200 0.092 0.000 2.031 259 E HA -0.138 4.213 4.350 0.002 0.000 0.193 259 E C 2.183 178.876 176.600 0.156 0.000 0.994 259 E CA 1.664 58.126 56.400 0.102 0.000 0.800 259 E CB -0.795 28.953 29.700 0.080 0.000 0.752 259 E HN 0.661 nan 8.360 nan 0.000 0.447 260 G N -0.199 108.723 108.800 0.204 0.000 2.432 260 G HA2 -0.304 3.657 3.960 0.002 0.000 0.219 260 G HA3 -0.304 3.657 3.960 0.002 0.000 0.219 260 G C 1.369 176.425 174.900 0.260 0.000 1.135 260 G CA 0.924 46.169 45.100 0.242 0.000 0.767 260 G HN 0.406 nan 8.290 nan 0.000 0.550 261 Y N 1.372 121.785 120.300 0.190 0.000 2.145 261 Y HA -0.101 4.451 4.550 0.003 0.000 0.286 261 Y C 2.540 178.500 175.900 0.100 0.000 1.145 261 Y CA 0.923 59.132 58.100 0.181 0.000 1.148 261 Y CB -0.106 38.594 38.460 0.401 0.000 0.981 261 Y HN 0.106 nan 8.280 nan 0.000 0.507 262 I N 0.806 121.386 120.570 0.016 0.000 2.226 262 I HA -0.252 3.919 4.170 0.002 0.000 0.245 262 I C 2.192 178.256 176.117 -0.089 0.000 1.100 262 I CA 1.582 62.819 61.300 -0.104 0.000 1.374 262 I CB -1.323 36.681 38.000 0.006 0.000 1.057 262 I HN 0.397 nan 8.210 nan 0.000 0.413 263 E N 1.264 121.466 120.200 0.002 0.000 2.077 263 E HA -0.184 4.168 4.350 0.002 0.000 0.193 263 E C 2.346 178.887 176.600 -0.098 0.000 0.989 263 E CA 1.375 57.794 56.400 0.033 0.000 0.800 263 E CB -0.156 29.644 29.700 0.166 0.000 0.746 263 E HN 0.472 nan 8.360 nan 0.000 0.452 264 A N 2.102 124.797 122.820 -0.208 0.000 1.849 264 A HA -0.281 4.041 4.320 0.002 0.000 0.217 264 A C 2.494 179.925 177.584 -0.254 0.000 1.202 264 A CA 2.643 54.384 52.037 -0.494 0.000 0.629 264 A CB -0.950 17.842 19.000 -0.346 0.000 0.834 264 A HN 0.321 nan 8.150 nan 0.000 0.447 265 S N 0.656 116.202 115.700 -0.256 0.000 2.387 265 S HA -0.228 4.243 4.470 0.002 0.000 0.230 265 S C 1.785 176.380 174.600 -0.008 0.000 1.035 265 S CA 1.398 59.502 58.200 -0.160 0.000 1.014 265 S CB -0.720 62.301 63.200 -0.299 0.000 0.836 265 S HN 0.638 nan 8.310 nan 0.000 0.466 266 N N 2.156 120.841 118.700 -0.025 0.000 2.106 266 N HA 0.010 4.751 4.740 0.002 0.000 0.188 266 N C 2.084 177.639 175.510 0.075 0.000 1.029 266 N CA 1.414 54.503 53.050 0.065 0.000 0.848 266 N CB -0.739 37.772 38.487 0.040 0.000 1.007 266 N HN 0.517 nan 8.380 nan 0.000 0.423 267 A N 0.639 123.454 122.820 -0.008 0.000 1.873 267 A HA -0.186 4.135 4.320 0.002 0.000 0.218 267 A C 1.913 179.443 177.584 -0.090 0.000 1.193 267 A CA 1.361 53.362 52.037 -0.061 0.000 0.629 267 A CB -1.193 17.688 19.000 -0.200 0.000 0.826 267 A HN 0.393 nan 8.150 nan 0.000 0.447 268 Y N -2.668 117.576 120.300 -0.094 0.000 2.509 268 Y HA -0.141 4.410 4.550 0.002 0.000 0.293 268 Y C 2.218 178.166 175.900 0.080 0.000 1.133 268 Y CA 1.349 59.443 58.100 -0.010 0.000 1.283 268 Y CB -0.245 38.198 38.460 -0.028 0.000 1.001 268 Y HN 0.548 nan 8.280 nan 0.000 0.555 269 Y N 1.056 121.398 120.300 0.070 0.000 2.206 269 Y HA -0.124 4.427 4.550 0.002 0.000 0.292 269 Y C 1.921 177.833 175.900 0.020 0.000 1.123 269 Y CA 1.218 59.344 58.100 0.043 0.000 1.142 269 Y CB -0.384 38.086 38.460 0.017 0.000 1.006 269 Y HN -0.071 nan 8.280 nan 0.000 0.518 270 K N 0.335 120.642 120.400 -0.156 0.000 2.009 270 K HA -0.256 4.065 4.320 0.002 0.000 0.210 270 K C 2.091 178.581 176.600 -0.183 0.000 1.049 270 K CA 2.006 58.154 56.287 -0.231 0.000 0.929 270 K CB -0.337 32.101 32.500 -0.103 0.000 0.714 270 K HN 0.061 nan 8.250 nan 0.000 0.440 271 K N 1.058 121.388 120.400 -0.117 0.000 2.366 271 K HA -0.128 4.194 4.320 0.002 0.000 0.202 271 K C 0.017 176.581 176.600 -0.060 0.000 1.045 271 K CA 0.859 57.088 56.287 -0.096 0.000 0.934 271 K CB 0.185 32.595 32.500 -0.149 0.000 0.746 271 K HN -0.065 nan 8.250 nan 0.000 0.470 272 R N 1.378 121.832 120.500 -0.076 0.000 2.248 272 R HA 0.215 4.556 4.340 0.002 0.000 0.337 272 R C -0.657 175.590 176.300 -0.089 0.000 1.106 272 R CA -0.231 55.843 56.100 -0.043 0.000 0.959 272 R CB -0.364 29.942 30.300 0.011 0.000 1.075 272 R HN 0.151 nan 8.270 nan 0.000 0.480 273 L N 0.000 121.196 121.223 -0.046 0.000 2.949 273 L HA 0.000 4.341 4.340 0.002 0.000 0.249 273 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 273 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502