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 1wyz_1_D DATA FIRST_RESID 2 DATA SEQUENCE ETALYLLPVT LGDTPLEQVL PSYNTEIIRG IRHFIVEDVR SARRFLKKVD DATA SEQUENCE REIDIDSLTF YPLNKHTSPE DISGYLKPLA GGASXGVISE XXXXXXXDPG DATA SEQUENCE ADVVAIAQRQ KLKVIPLVGP SSIILSVXAS GFNGQSFAFH GYLPIEPGER DATA SEQUENCE AKKLKTLEQR VYAESQTQLF IETPYRNHKX IEDILQNCRP QTKLCIAANI DATA SEQUENCE TCEGEFIQTR TVKDWKGHIP ELSKIPCIFL LYKL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.732 176.600 0.221 0.000 1.382 2 E CA 0.000 56.514 56.400 0.191 0.000 0.976 2 E CB 0.000 29.770 29.700 0.117 0.000 0.812 3 T N 1.154 115.774 114.554 0.110 0.000 2.769 3 T HA 0.683 5.032 4.350 -0.001 0.000 0.293 3 T C -0.159 174.551 174.700 0.017 0.000 0.931 3 T CA 0.732 62.882 62.100 0.084 0.000 1.139 3 T CB 0.077 68.963 68.868 0.030 0.000 0.881 3 T HN 0.620 nan 8.240 nan 0.000 0.532 4 A N 4.448 127.271 122.820 0.006 0.000 2.438 4 A HA 0.599 4.918 4.320 -0.001 0.000 0.301 4 A C -1.646 175.854 177.584 -0.140 0.000 1.101 4 A CA -0.887 51.049 52.037 -0.169 0.000 0.621 4 A CB 0.603 19.352 19.000 -0.419 0.000 1.350 4 A HN 0.821 nan 8.150 nan 0.000 0.496 5 L N 1.420 122.530 121.223 -0.188 0.000 2.288 5 L HA 0.583 4.922 4.340 -0.001 0.000 0.283 5 L C -1.448 175.342 176.870 -0.133 0.000 1.072 5 L CA -0.217 54.569 54.840 -0.090 0.000 0.862 5 L CB -0.750 41.267 42.059 -0.070 0.000 1.245 5 L HN 0.480 nan 8.230 nan 0.000 0.432 6 Y N 4.845 125.151 120.300 0.010 0.000 2.359 6 Y HA 0.307 4.856 4.550 -0.001 0.000 0.334 6 Y C -0.064 175.875 175.900 0.065 0.000 1.058 6 Y CA -0.315 57.808 58.100 0.038 0.000 1.244 6 Y CB 0.831 39.315 38.460 0.040 0.000 1.187 6 Y HN 0.338 nan 8.280 nan 0.000 0.510 7 L N 5.839 127.165 121.223 0.171 0.000 2.282 7 L HA 0.263 4.603 4.340 -0.001 0.000 0.287 7 L C -0.566 176.399 176.870 0.159 0.000 1.075 7 L CA -0.392 54.528 54.840 0.133 0.000 0.839 7 L CB 0.004 42.106 42.059 0.072 0.000 1.219 7 L HN 0.471 nan 8.230 nan 0.000 0.434 8 L N 6.190 127.513 121.223 0.166 0.000 2.268 8 L HA 0.401 4.740 4.340 -0.001 0.000 0.289 8 L C -1.974 174.924 176.870 0.047 0.000 1.064 8 L CA -1.720 53.215 54.840 0.158 0.000 0.824 8 L CB 0.494 42.700 42.059 0.245 0.000 1.202 8 L HN 0.367 nan 8.230 nan 0.000 0.433 9 P HA 0.117 nan 4.420 nan 0.000 0.271 9 P C -0.237 176.989 177.300 -0.124 0.000 1.216 9 P CA -0.326 62.757 63.100 -0.030 0.000 0.776 9 P CB 1.143 32.855 31.700 0.019 0.000 0.881 10 V N 0.011 119.769 119.914 -0.260 0.000 3.302 10 V HA 0.680 4.799 4.120 -0.001 0.000 0.316 10 V C 0.466 176.500 176.094 -0.101 0.000 1.111 10 V CA -0.600 61.459 62.300 -0.402 0.000 1.029 10 V CB 0.643 32.115 31.823 -0.585 0.000 1.170 10 V HN 0.648 nan 8.190 nan 0.000 0.452 11 T N -1.043 113.501 114.554 -0.016 0.000 2.766 11 T HA 0.286 4.636 4.350 -0.001 0.000 0.295 11 T C 0.672 175.364 174.700 -0.014 0.000 1.024 11 T CA 0.026 62.140 62.100 0.023 0.000 1.018 11 T CB 0.859 69.764 68.868 0.061 0.000 1.002 11 T HN 0.564 nan 8.240 nan 0.000 0.532 12 L N 1.085 122.303 121.223 -0.008 0.000 2.127 12 L HA 0.439 4.778 4.340 -0.001 0.000 0.203 12 L C 1.406 178.272 176.870 -0.008 0.000 1.080 12 L CA 1.697 56.526 54.840 -0.019 0.000 0.768 12 L CB -0.814 41.230 42.059 -0.025 0.000 0.924 12 L HN 1.085 nan 8.230 nan 0.000 0.444 13 G N -2.551 106.251 108.800 0.003 0.000 2.866 13 G HA2 0.233 4.192 3.960 -0.001 0.000 0.289 13 G HA3 0.233 4.192 3.960 -0.001 0.000 0.289 13 G C -1.401 173.509 174.900 0.018 0.000 1.396 13 G CA -0.415 44.690 45.100 0.009 0.000 0.848 13 G HN -0.126 nan 8.290 nan 0.000 0.515 14 D N 0.810 121.221 120.400 0.018 0.000 2.597 14 D HA 0.369 5.008 4.640 -0.001 0.000 0.228 14 D C 0.763 177.075 176.300 0.020 0.000 1.120 14 D CA 0.241 54.254 54.000 0.022 0.000 1.083 14 D CB -0.527 40.283 40.800 0.018 0.000 1.116 14 D HN 0.513 nan 8.370 nan 0.000 0.487 15 T N -0.232 114.337 114.554 0.025 0.000 2.916 15 T HA 0.652 5.001 4.350 -0.001 0.000 0.292 15 T C -2.722 171.994 174.700 0.026 0.000 1.064 15 T CA -1.925 60.187 62.100 0.021 0.000 1.011 15 T CB 1.762 70.640 68.868 0.017 0.000 1.152 15 T HN -0.046 nan 8.240 nan 0.000 0.510 16 P HA 0.223 nan 4.420 nan 0.000 0.271 16 P C 0.659 177.975 177.300 0.026 0.000 1.216 16 P CA -0.493 62.617 63.100 0.017 0.000 0.771 16 P CB 0.678 32.383 31.700 0.009 0.000 0.864 17 L N 2.563 123.803 121.223 0.029 0.000 2.079 17 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 17 L C 2.406 179.296 176.870 0.035 0.000 1.081 17 L CA 1.869 56.735 54.840 0.044 0.000 0.752 17 L CB -1.288 40.785 42.059 0.024 0.000 0.896 17 L HN 0.520 nan 8.230 nan 0.000 0.433 18 E N -0.221 119.990 120.200 0.018 0.000 2.472 18 E HA -0.276 4.073 4.350 -0.001 0.000 0.200 18 E C 1.843 178.455 176.600 0.019 0.000 1.046 18 E CA 0.979 57.389 56.400 0.017 0.000 0.871 18 E CB -0.324 29.381 29.700 0.008 0.000 0.806 18 E HN 0.713 nan 8.360 nan 0.000 0.533 19 Q N 1.067 120.878 119.800 0.020 0.000 2.204 19 Q HA -0.040 4.299 4.340 -0.001 0.000 0.198 19 Q C 1.950 177.960 176.000 0.017 0.000 0.946 19 Q CA 1.432 57.244 55.803 0.015 0.000 0.859 19 Q CB 0.507 29.252 28.738 0.012 0.000 0.946 19 Q HN 0.296 nan 8.270 nan 0.000 0.474 20 V N -2.317 117.613 119.914 0.027 0.000 3.477 20 V HA 0.415 4.534 4.120 -0.001 0.000 0.297 20 V C 0.096 176.216 176.094 0.044 0.000 1.433 20 V CA -0.325 61.991 62.300 0.027 0.000 1.052 20 V CB 0.422 32.258 31.823 0.023 0.000 0.895 20 V HN 0.012 nan 8.190 nan 0.000 0.438 21 L N 1.404 122.662 121.223 0.057 0.000 2.410 21 L HA 0.650 4.990 4.340 -0.001 0.000 0.270 21 L C -2.736 174.178 176.870 0.073 0.000 0.983 21 L CA -1.782 53.105 54.840 0.078 0.000 0.822 21 L CB 2.623 44.748 42.059 0.110 0.000 1.285 21 L HN -0.031 nan 8.230 nan 0.000 0.409 22 P HA 0.080 nan 4.420 nan 0.000 0.271 22 P C 0.588 177.952 177.300 0.108 0.000 1.216 22 P CA -0.280 62.880 63.100 0.101 0.000 0.776 22 P CB 1.029 32.808 31.700 0.132 0.000 0.881 23 S N 2.024 117.780 115.700 0.093 0.000 2.387 23 S HA -0.303 4.166 4.470 -0.001 0.000 0.230 23 S C 1.876 176.539 174.600 0.105 0.000 1.035 23 S CA 1.092 59.337 58.200 0.076 0.000 1.014 23 S CB -1.599 61.638 63.200 0.062 0.000 0.836 23 S HN 0.501 nan 8.310 nan 0.000 0.466 24 Y N 3.727 124.034 120.300 0.012 0.000 2.241 24 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 24 Y C 1.717 177.623 175.900 0.011 0.000 1.166 24 Y CA 1.761 59.868 58.100 0.011 0.000 1.203 24 Y CB -0.947 37.526 38.460 0.022 0.000 0.977 24 Y HN 0.245 nan 8.280 nan 0.000 0.529 25 N N -1.002 117.706 118.700 0.012 0.000 2.364 25 N HA -0.131 4.609 4.740 -0.001 0.000 0.183 25 N C 1.638 177.090 175.510 -0.095 0.000 1.022 25 N CA 1.751 54.768 53.050 -0.055 0.000 0.883 25 N CB -0.495 38.038 38.487 0.077 0.000 0.965 25 N HN 0.355 nan 8.380 nan 0.000 0.438 26 T N 0.332 114.840 114.554 -0.077 0.000 2.937 26 T HA 0.013 4.362 4.350 -0.001 0.000 0.260 26 T C 1.511 176.141 174.700 -0.118 0.000 1.051 26 T CA 0.695 62.744 62.100 -0.086 0.000 1.141 26 T CB -0.022 68.808 68.868 -0.064 0.000 0.879 26 T HN 0.312 nan 8.240 nan 0.000 0.459 27 E N 0.999 121.107 120.200 -0.153 0.000 2.058 27 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 27 E C 2.203 178.659 176.600 -0.240 0.000 0.997 27 E CA 1.454 57.754 56.400 -0.167 0.000 0.801 27 E CB -0.333 29.274 29.700 -0.155 0.000 0.746 27 E HN 0.627 nan 8.360 nan 0.000 0.450 28 I N -1.223 119.108 120.570 -0.399 0.000 2.617 28 I HA -0.090 4.079 4.170 -0.001 0.000 0.256 28 I C 1.996 177.944 176.117 -0.283 0.000 1.167 28 I CA 1.159 62.184 61.300 -0.458 0.000 1.469 28 I CB -0.135 37.391 38.000 -0.791 0.000 1.098 28 I HN -0.025 nan 8.210 nan 0.000 0.436 29 I N 0.734 121.215 120.570 -0.147 0.000 2.361 29 I HA -0.187 3.982 4.170 -0.001 0.000 0.251 29 I C 2.635 178.795 176.117 0.072 0.000 1.133 29 I CA 1.174 62.499 61.300 0.042 0.000 1.413 29 I CB -0.345 37.683 38.000 0.046 0.000 1.073 29 I HN 0.198 nan 8.210 nan 0.000 0.424 30 R N 0.343 120.829 120.500 -0.023 0.000 2.115 30 R HA -0.051 4.289 4.340 -0.001 0.000 0.230 30 R C 1.771 178.063 176.300 -0.015 0.000 1.111 30 R CA 1.167 57.260 56.100 -0.012 0.000 0.976 30 R CB -0.357 29.918 30.300 -0.042 0.000 0.870 30 R HN 0.352 nan 8.270 nan 0.000 0.445 31 G N 0.266 109.030 108.800 -0.060 0.000 3.591 31 G HA2 0.269 4.228 3.960 -0.001 0.000 0.282 31 G HA3 0.269 4.228 3.960 -0.001 0.000 0.282 31 G C -0.074 174.783 174.900 -0.071 0.000 1.238 31 G CA -0.232 44.830 45.100 -0.064 0.000 0.993 31 G HN 0.035 nan 8.290 nan 0.000 0.542 32 I N -0.338 120.196 120.570 -0.061 0.000 2.533 32 I HA 0.386 4.556 4.170 -0.001 0.000 0.290 32 I C 0.525 176.518 176.117 -0.207 0.000 1.056 32 I CA -0.991 60.209 61.300 -0.168 0.000 1.057 32 I CB 2.515 40.319 38.000 -0.328 0.000 1.240 32 I HN -0.088 nan 8.210 nan 0.000 0.423 33 R N 2.581 122.980 120.500 -0.169 0.000 2.308 33 R HA 0.200 4.539 4.340 -0.001 0.000 0.202 33 R C -0.393 175.627 176.300 -0.467 0.000 0.898 33 R CA 0.195 56.151 56.100 -0.241 0.000 1.046 33 R CB 0.077 30.229 30.300 -0.247 0.000 1.026 33 R HN 0.550 nan 8.270 nan 0.000 0.512 34 H N -0.799 117.996 119.070 -0.459 0.000 2.495 34 H HA 0.455 5.011 4.556 -0.000 0.000 0.348 34 H C -1.105 173.861 175.328 -0.603 0.000 1.113 34 H CA -0.482 55.391 56.048 -0.292 0.000 1.195 34 H CB 1.002 30.720 29.762 -0.074 0.000 1.521 34 H HN -0.195 nan 8.280 nan 0.000 0.509 35 F N 1.925 122.008 119.950 0.222 0.000 2.562 35 F HA 0.393 4.919 4.527 -0.002 0.000 0.319 35 F C -0.428 175.587 175.800 0.358 0.000 1.154 35 F CA -0.693 57.457 58.000 0.251 0.000 0.931 35 F CB 1.316 40.489 39.000 0.288 0.000 1.198 35 F HN 0.347 nan 8.300 nan 0.000 0.444 36 I N 5.169 125.972 120.570 0.389 0.000 2.297 36 I HA 0.479 4.649 4.170 -0.001 0.000 0.291 36 I C -0.262 176.024 176.117 0.281 0.000 1.033 36 I CA -0.769 60.705 61.300 0.289 0.000 1.253 36 I CB 0.707 38.801 38.000 0.158 0.000 1.396 36 I HN 0.410 nan 8.210 nan 0.000 0.476 37 V N 2.663 122.732 119.914 0.259 0.000 3.113 37 V HA 0.560 4.679 4.120 -0.001 0.000 0.316 37 V C 0.356 176.512 176.094 0.105 0.000 1.125 37 V CA -0.628 61.770 62.300 0.163 0.000 1.026 37 V CB 1.911 33.808 31.823 0.124 0.000 1.080 37 V HN 0.850 nan 8.190 nan 0.000 0.444 38 E N -0.402 119.833 120.200 0.058 0.000 2.501 38 E HA 0.381 4.731 4.350 -0.001 0.000 0.200 38 E C -0.418 176.196 176.600 0.022 0.000 1.016 38 E CA 0.053 56.484 56.400 0.051 0.000 0.921 38 E CB 0.431 30.157 29.700 0.044 0.000 1.034 38 E HN 0.857 nan 8.360 nan 0.000 0.468 39 D N -0.398 119.996 120.400 -0.009 0.000 2.192 39 D HA -0.072 4.567 4.640 -0.001 0.000 0.200 39 D C 0.105 176.333 176.300 -0.119 0.000 1.281 39 D CA -0.261 53.712 54.000 -0.046 0.000 0.895 39 D CB 1.274 42.052 40.800 -0.038 0.000 1.643 39 D HN -0.056 nan 8.370 nan 0.000 0.510 40 V N 5.207 125.016 119.914 -0.175 0.000 2.332 40 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 40 V C 2.120 177.995 176.094 -0.364 0.000 1.055 40 V CA 2.061 64.126 62.300 -0.392 0.000 1.038 40 V CB -0.219 31.382 31.823 -0.371 0.000 0.651 40 V HN 0.592 nan 8.190 nan 0.000 0.450 41 R N 0.672 121.049 120.500 -0.206 0.000 2.082 41 R HA -0.170 4.170 4.340 -0.001 0.000 0.234 41 R C 2.646 178.873 176.300 -0.121 0.000 1.136 41 R CA 2.107 58.118 56.100 -0.148 0.000 0.935 41 R CB -0.866 29.382 30.300 -0.087 0.000 0.842 41 R HN 0.750 nan 8.270 nan 0.000 0.430 42 S N 0.639 116.285 115.700 -0.091 0.000 2.399 42 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 42 S C 2.223 176.801 174.600 -0.037 0.000 1.022 42 S CA 1.050 59.220 58.200 -0.050 0.000 0.983 42 S CB -0.156 63.017 63.200 -0.045 0.000 0.803 42 S HN 0.393 nan 8.310 nan 0.000 0.480 43 A N 2.176 124.932 122.820 -0.106 0.000 1.902 43 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 43 A C 2.412 179.942 177.584 -0.090 0.000 1.181 43 A CA 1.393 53.374 52.037 -0.093 0.000 0.623 43 A CB -0.650 18.227 19.000 -0.204 0.000 0.818 43 A HN 0.596 nan 8.150 nan 0.000 0.443 44 R N -1.165 119.199 120.500 -0.227 0.000 2.073 44 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 44 R C 2.550 178.817 176.300 -0.055 0.000 1.134 44 R CA 1.561 57.573 56.100 -0.147 0.000 0.952 44 R CB -0.273 29.917 30.300 -0.184 0.000 0.850 44 R HN 0.491 nan 8.270 nan 0.000 0.433 45 R N -0.247 120.230 120.500 -0.038 0.000 2.096 45 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 45 R C 2.083 178.400 176.300 0.028 0.000 1.127 45 R CA 1.459 57.554 56.100 -0.008 0.000 0.968 45 R CB -0.257 30.043 30.300 -0.001 0.000 0.861 45 R HN 0.161 nan 8.270 nan 0.000 0.440 46 F N 1.120 121.019 119.950 -0.084 0.000 2.102 46 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 46 F C 1.604 177.356 175.800 -0.080 0.000 1.105 46 F CA 1.457 59.413 58.000 -0.074 0.000 1.239 46 F CB -0.308 38.646 39.000 -0.077 0.000 0.991 46 F HN -0.045 nan 8.300 nan 0.000 0.474 47 L N 0.109 121.200 121.223 -0.221 0.000 2.456 47 L HA -0.139 4.200 4.340 -0.001 0.000 0.224 47 L C 2.213 178.935 176.870 -0.248 0.000 1.148 47 L CA 0.655 55.290 54.840 -0.341 0.000 0.825 47 L CB -0.575 41.357 42.059 -0.211 0.000 0.937 47 L HN 0.017 nan 8.230 nan 0.000 0.450 48 K N 0.280 120.578 120.400 -0.169 0.000 2.186 48 K HA -0.025 4.295 4.320 -0.001 0.000 0.202 48 K C 1.909 178.426 176.600 -0.138 0.000 1.052 48 K CA 0.880 57.097 56.287 -0.118 0.000 0.965 48 K CB 0.093 32.551 32.500 -0.069 0.000 0.746 48 K HN 0.301 nan 8.250 nan 0.000 0.457 49 K N 0.609 120.901 120.400 -0.181 0.000 2.228 49 K HA -0.010 4.309 4.320 -0.001 0.000 0.202 49 K C 1.963 178.436 176.600 -0.211 0.000 1.051 49 K CA 0.364 56.555 56.287 -0.161 0.000 0.960 49 K CB 0.074 32.502 32.500 -0.121 0.000 0.743 49 K HN -0.105 nan 8.250 nan 0.000 0.458 50 V N 0.866 120.576 119.914 -0.340 0.000 2.591 50 V HA -0.079 4.040 4.120 -0.001 0.000 0.249 50 V C -0.316 175.667 176.094 -0.185 0.000 1.053 50 V CA 1.372 63.485 62.300 -0.312 0.000 1.068 50 V CB 0.232 31.773 31.823 -0.471 0.000 0.689 50 V HN 0.235 nan 8.190 nan 0.000 0.462 51 D N -1.721 118.580 120.400 -0.165 0.000 2.333 51 D HA 0.246 4.885 4.640 -0.001 0.000 0.225 51 D C 0.683 176.932 176.300 -0.086 0.000 1.345 51 D CA -0.420 53.517 54.000 -0.105 0.000 0.971 51 D CB 1.141 41.888 40.800 -0.089 0.000 1.451 51 D HN -0.006 nan 8.370 nan 0.000 0.561 52 R N 1.262 121.721 120.500 -0.069 0.000 2.159 52 R HA -0.063 4.277 4.340 -0.001 0.000 0.237 52 R C 1.313 177.589 176.300 -0.040 0.000 1.131 52 R CA 0.963 57.031 56.100 -0.053 0.000 0.982 52 R CB 0.052 30.327 30.300 -0.042 0.000 0.868 52 R HN 0.279 nan 8.270 nan 0.000 0.453 53 E N -0.117 120.060 120.200 -0.038 0.000 2.502 53 E HA 0.056 4.405 4.350 -0.001 0.000 0.194 53 E C -0.085 176.500 176.600 -0.025 0.000 1.062 53 E CA 0.132 56.515 56.400 -0.028 0.000 0.867 53 E CB 0.096 29.781 29.700 -0.025 0.000 0.888 53 E HN 0.079 nan 8.360 nan 0.000 0.510 54 I N 1.404 121.956 120.570 -0.030 0.000 2.588 54 I HA -0.041 4.129 4.170 -0.001 0.000 0.283 54 I C 0.467 176.579 176.117 -0.009 0.000 1.119 54 I CA -0.153 61.135 61.300 -0.019 0.000 1.419 54 I CB 0.631 38.616 38.000 -0.026 0.000 1.394 54 I HN -0.069 nan 8.210 nan 0.000 0.562 55 D N 5.911 126.310 120.400 -0.002 0.000 2.508 55 D HA 0.011 4.650 4.640 -0.001 0.000 0.224 55 D C 1.216 177.525 176.300 0.014 0.000 1.171 55 D CA -0.229 53.772 54.000 0.002 0.000 1.006 55 D CB 0.006 40.802 40.800 -0.006 0.000 1.073 55 D HN 0.423 nan 8.370 nan 0.000 0.513 56 I N 2.314 122.903 120.570 0.031 0.000 2.236 56 I HA -0.282 3.888 4.170 -0.001 0.000 0.249 56 I C 1.337 177.506 176.117 0.086 0.000 1.102 56 I CA 1.689 63.038 61.300 0.081 0.000 1.365 56 I CB 0.089 38.144 38.000 0.092 0.000 1.051 56 I HN 0.305 nan 8.210 nan 0.000 0.420 57 D N -0.845 119.583 120.400 0.047 0.000 2.312 57 D HA -0.124 4.515 4.640 -0.001 0.000 0.211 57 D C 2.093 178.382 176.300 -0.018 0.000 0.964 57 D CA 1.233 55.251 54.000 0.029 0.000 0.877 57 D CB 0.022 40.833 40.800 0.018 0.000 0.924 57 D HN 0.416 nan 8.370 nan 0.000 0.515 58 S N -0.104 115.576 115.700 -0.032 0.000 2.562 58 S HA -0.016 4.454 4.470 -0.001 0.000 0.221 58 S C 0.787 175.312 174.600 -0.126 0.000 0.975 58 S CA -0.203 57.959 58.200 -0.063 0.000 0.918 58 S CB 0.050 63.224 63.200 -0.044 0.000 0.772 58 S HN -0.077 nan 8.310 nan 0.000 0.531 59 L N 1.669 122.796 121.223 -0.161 0.000 2.454 59 L HA 0.491 4.830 4.340 -0.001 0.000 0.256 59 L C 0.333 176.926 176.870 -0.462 0.000 1.136 59 L CA 0.188 54.837 54.840 -0.319 0.000 0.804 59 L CB 0.957 42.784 42.059 -0.388 0.000 1.181 59 L HN -0.005 nan 8.230 nan 0.000 0.469 60 T N 0.896 115.100 114.554 -0.582 0.000 2.840 60 T HA 0.575 4.925 4.350 -0.001 0.000 0.287 60 T C -0.768 173.572 174.700 -0.600 0.000 0.991 60 T CA -0.206 61.574 62.100 -0.532 0.000 0.964 60 T CB 0.409 69.037 68.868 -0.400 0.000 0.954 60 T HN 0.026 nan 8.240 nan 0.000 0.438 61 F N 2.240 122.020 119.950 -0.284 0.000 2.443 61 F HA 0.572 5.098 4.527 -0.002 0.000 0.335 61 F C -0.515 174.991 175.800 -0.491 0.000 1.104 61 F CA -1.335 56.563 58.000 -0.170 0.000 1.013 61 F CB 1.230 40.194 39.000 -0.060 0.000 1.136 61 F HN 0.489 nan 8.300 nan 0.000 0.470 62 Y N 2.496 122.808 120.300 0.020 0.000 2.376 62 Y HA 0.437 4.986 4.550 -0.001 0.000 0.326 62 Y C -2.521 173.253 175.900 -0.209 0.000 0.970 62 Y CA -3.388 54.480 58.100 -0.386 0.000 1.248 62 Y CB 0.841 38.745 38.460 -0.927 0.000 1.117 62 Y HN 0.350 nan 8.280 nan 0.000 0.476 63 P HA 0.258 nan 4.420 nan 0.000 0.267 63 P C -0.690 176.719 177.300 0.181 0.000 1.205 63 P CA 0.307 63.459 63.100 0.087 0.000 0.765 63 P CB 0.765 32.508 31.700 0.073 0.000 0.828 64 L N 2.758 124.082 121.223 0.169 0.000 2.582 64 L HA 0.558 4.898 4.340 -0.001 0.000 0.257 64 L C -0.480 176.471 176.870 0.135 0.000 0.974 64 L CA -0.580 54.376 54.840 0.194 0.000 0.851 64 L CB 2.670 44.868 42.059 0.232 0.000 1.424 64 L HN 0.408 nan 8.230 nan 0.000 0.412 65 N N 0.082 118.858 118.700 0.127 0.000 3.339 65 N HA 0.152 4.891 4.740 -0.001 0.000 0.275 65 N C -0.217 175.334 175.510 0.069 0.000 1.514 65 N CA -0.556 52.551 53.050 0.095 0.000 0.879 65 N CB 2.058 40.610 38.487 0.108 0.000 1.557 65 N HN 0.638 nan 8.380 nan 0.000 0.524 66 K N -0.087 120.320 120.400 0.011 0.000 2.160 66 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 66 K C -0.091 176.448 176.600 -0.101 0.000 1.047 66 K CA 1.253 57.498 56.287 -0.070 0.000 0.930 66 K CB -0.167 32.242 32.500 -0.152 0.000 0.720 66 K HN 0.373 nan 8.250 nan 0.000 0.450 67 H N 0.546 119.645 119.070 0.048 0.000 3.008 67 H HA 0.110 4.665 4.556 -0.001 0.000 0.268 67 H C -0.144 175.216 175.328 0.053 0.000 1.323 67 H CA 0.436 56.510 56.048 0.044 0.000 1.401 67 H CB 0.525 30.311 29.762 0.040 0.000 1.556 67 H HN 0.173 nan 8.280 nan 0.000 0.502 68 T N 1.000 115.636 114.554 0.136 0.000 2.665 68 T HA 0.424 4.773 4.350 -0.001 0.000 0.303 68 T C -1.142 173.595 174.700 0.062 0.000 1.334 68 T CA -0.639 61.523 62.100 0.104 0.000 1.011 68 T CB 1.206 70.136 68.868 0.105 0.000 1.573 68 T HN 0.462 nan 8.240 nan 0.000 0.492 69 S N 1.004 116.723 115.700 0.031 0.000 2.541 69 S HA 0.626 5.095 4.470 -0.001 0.000 0.280 69 S C -2.343 172.239 174.600 -0.030 0.000 1.112 69 S CA -1.154 57.047 58.200 0.003 0.000 0.925 69 S CB 2.162 65.361 63.200 -0.003 0.000 1.067 69 S HN 0.606 nan 8.310 nan 0.000 0.479 70 P HA -0.020 nan 4.420 nan 0.000 0.234 70 P C 0.837 178.093 177.300 -0.072 0.000 1.167 70 P CA 0.788 63.862 63.100 -0.043 0.000 0.763 70 P CB 0.267 31.952 31.700 -0.025 0.000 0.835 71 E N 0.682 120.839 120.200 -0.073 0.000 2.046 71 E HA -0.138 4.212 4.350 -0.001 0.000 0.190 71 E C 1.659 178.167 176.600 -0.155 0.000 0.982 71 E CA 1.360 57.710 56.400 -0.084 0.000 0.800 71 E CB -0.314 29.352 29.700 -0.055 0.000 0.756 71 E HN 0.143 nan 8.360 nan 0.000 0.449 72 D N -0.001 120.269 120.400 -0.217 0.000 2.123 72 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 72 D C 2.134 177.964 176.300 -0.782 0.000 0.976 72 D CA 0.704 54.423 54.000 -0.468 0.000 0.831 72 D CB -0.243 40.318 40.800 -0.400 0.000 0.974 72 D HN 0.258 nan 8.370 nan 0.000 0.469 73 I N 1.084 121.389 120.570 -0.442 0.000 2.151 73 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 73 I C 2.634 178.636 176.117 -0.192 0.000 1.080 73 I CA 1.136 62.286 61.300 -0.250 0.000 1.339 73 I CB -0.212 37.752 38.000 -0.061 0.000 1.039 73 I HN -0.036 nan 8.210 nan 0.000 0.409 74 S N 0.611 116.216 115.700 -0.159 0.000 2.370 74 S HA -0.180 4.290 4.470 -0.001 0.000 0.226 74 S C 2.150 176.684 174.600 -0.110 0.000 1.033 74 S CA 1.744 59.882 58.200 -0.104 0.000 1.011 74 S CB -0.776 62.374 63.200 -0.082 0.000 0.852 74 S HN 0.587 nan 8.310 nan 0.000 0.457 75 G N -0.367 108.332 108.800 -0.168 0.000 2.442 75 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.219 75 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.219 75 G C 1.087 175.993 174.900 0.009 0.000 1.141 75 G CA 1.033 46.073 45.100 -0.101 0.000 0.763 75 G HN 0.620 nan 8.290 nan 0.000 0.554 76 Y N -0.407 119.849 120.300 -0.073 0.000 2.516 76 Y HA 0.208 4.757 4.550 -0.001 0.000 0.291 76 Y C 2.261 177.948 175.900 -0.354 0.000 1.131 76 Y CA -0.448 57.483 58.100 -0.282 0.000 1.281 76 Y CB -0.369 37.907 38.460 -0.306 0.000 1.013 76 Y HN 0.065 nan 8.280 nan 0.000 0.554 77 L N -0.136 121.049 121.223 -0.063 0.000 2.591 77 L HA 0.025 4.364 4.340 -0.001 0.000 0.228 77 L C 1.882 178.691 176.870 -0.103 0.000 1.133 77 L CA 0.710 55.492 54.840 -0.097 0.000 0.880 77 L CB -0.523 41.496 42.059 -0.066 0.000 1.033 77 L HN 0.030 nan 8.230 nan 0.000 0.450 78 K N 0.503 120.855 120.400 -0.080 0.000 2.032 78 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 78 K C -0.455 176.088 176.600 -0.096 0.000 1.048 78 K CA 1.688 57.938 56.287 -0.063 0.000 0.927 78 K CB -1.304 31.185 32.500 -0.018 0.000 0.712 78 K HN 0.319 nan 8.250 nan 0.000 0.441 79 P HA -0.173 nan 4.420 nan 0.000 0.218 79 P C 1.488 178.664 177.300 -0.206 0.000 1.149 79 P CA 1.041 64.007 63.100 -0.224 0.000 0.817 79 P CB 0.062 31.468 31.700 -0.490 0.000 0.785 80 L N 0.361 121.467 121.223 -0.195 0.000 2.056 80 L HA 0.052 4.392 4.340 -0.001 0.000 0.207 80 L C 2.468 179.282 176.870 -0.093 0.000 1.078 80 L CA 1.944 56.700 54.840 -0.139 0.000 0.749 80 L CB -1.601 40.384 42.059 -0.124 0.000 0.901 80 L HN -0.099 nan 8.230 nan 0.000 0.433 81 A N -0.507 122.263 122.820 -0.084 0.000 2.019 81 A HA -0.022 4.298 4.320 -0.001 0.000 0.219 81 A C 2.260 179.813 177.584 -0.051 0.000 1.164 81 A CA 1.419 53.421 52.037 -0.059 0.000 0.644 81 A CB -1.421 17.548 19.000 -0.051 0.000 0.805 81 A HN 0.550 nan 8.150 nan 0.000 0.449 82 G N -1.432 107.331 108.800 -0.061 0.000 2.404 82 G HA2 0.295 4.255 3.960 -0.001 0.000 0.214 82 G HA3 0.295 4.255 3.960 -0.001 0.000 0.214 82 G C 1.064 175.938 174.900 -0.043 0.000 1.189 82 G CA 1.055 46.127 45.100 -0.047 0.000 0.789 82 G HN 1.585 nan 8.290 nan 0.000 0.533 83 G N -1.958 106.808 108.800 -0.056 0.000 3.268 83 G HA2 0.373 4.333 3.960 -0.001 0.000 0.220 83 G HA3 0.373 4.333 3.960 -0.001 0.000 0.220 83 G C 0.040 174.913 174.900 -0.044 0.000 0.942 83 G CA 0.268 45.343 45.100 -0.041 0.000 0.918 83 G HN 1.057 nan 8.290 nan 0.000 0.658 84 A N 1.028 123.798 122.820 -0.083 0.000 2.253 84 A HA 0.828 5.147 4.320 -0.001 0.000 0.316 84 A C 0.872 178.394 177.584 -0.105 0.000 1.327 84 A CA 0.289 52.271 52.037 -0.092 0.000 0.917 84 A CB 0.647 19.561 19.000 -0.144 0.000 1.162 84 A HN 0.684 nan 8.150 nan 0.000 0.535 88 V N 1.266 121.348 119.914 0.280 0.000 2.540 88 V HA 0.660 4.779 4.120 -0.001 0.000 0.302 88 V C -0.312 175.897 176.094 0.191 0.000 1.035 88 V CA -0.612 61.824 62.300 0.227 0.000 0.873 88 V CB 1.604 33.510 31.823 0.138 0.000 0.992 88 V HN 0.650 nan 8.190 nan 0.000 0.428 89 I N 3.421 124.085 120.570 0.157 0.000 2.439 89 I HA 0.524 4.694 4.170 -0.001 0.000 0.285 89 I C 0.058 176.166 176.117 -0.014 0.000 1.021 89 I CA -0.005 61.307 61.300 0.020 0.000 1.091 89 I CB 1.957 39.961 38.000 0.006 0.000 1.242 89 I HN 0.525 nan 8.210 nan 0.000 0.439 90 S N 3.645 119.309 115.700 -0.060 0.000 2.767 90 S HA 0.526 4.995 4.470 -0.001 0.000 0.300 90 S C -0.226 174.323 174.600 -0.085 0.000 1.123 90 S CA -0.590 57.586 58.200 -0.041 0.000 0.992 90 S CB 1.691 64.882 63.200 -0.015 0.000 1.138 90 S HN 0.779 nan 8.310 nan 0.000 0.550 100 P HA 0.214 nan 4.420 nan 0.000 0.241 100 P C 1.426 178.758 177.300 0.053 0.000 1.191 100 P CA 1.096 64.222 63.100 0.044 0.000 0.771 100 P CB 0.097 31.829 31.700 0.054 0.000 0.929 101 G N 1.175 110.005 108.800 0.050 0.000 2.432 101 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 101 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 101 G C 1.729 176.655 174.900 0.043 0.000 1.135 101 G CA 0.780 45.913 45.100 0.054 0.000 0.767 101 G HN 0.338 nan 8.290 nan 0.000 0.550 102 A N 1.518 124.359 122.820 0.034 0.000 1.908 102 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 102 A C 2.025 179.624 177.584 0.024 0.000 1.181 102 A CA 2.219 54.272 52.037 0.026 0.000 0.627 102 A CB -0.530 18.485 19.000 0.025 0.000 0.818 102 A HN 0.367 nan 8.150 nan 0.000 0.445 103 D N -0.647 119.770 120.400 0.029 0.000 2.178 103 D HA -0.060 4.579 4.640 -0.001 0.000 0.201 103 D C 1.796 178.112 176.300 0.027 0.000 0.980 103 D CA 1.155 55.170 54.000 0.025 0.000 0.842 103 D CB -0.151 40.665 40.800 0.028 0.000 0.948 103 D HN 0.245 nan 8.370 nan 0.000 0.472 104 V N 0.288 120.226 119.914 0.040 0.000 2.307 104 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 104 V C 2.423 178.529 176.094 0.020 0.000 1.045 104 V CA 1.048 63.373 62.300 0.042 0.000 1.024 104 V CB -0.404 31.459 31.823 0.067 0.000 0.651 104 V HN 0.131 nan 8.190 nan 0.000 0.449 105 V N 0.448 120.373 119.914 0.018 0.000 2.407 105 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 105 V C 2.724 178.816 176.094 -0.003 0.000 1.055 105 V CA 1.925 64.227 62.300 0.004 0.000 1.049 105 V CB -1.244 30.582 31.823 0.005 0.000 0.662 105 V HN 0.556 nan 8.190 nan 0.000 0.455 106 A N 0.397 123.218 122.820 0.002 0.000 1.873 106 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 106 A C 2.159 179.739 177.584 -0.007 0.000 1.193 106 A CA 2.098 54.134 52.037 -0.002 0.000 0.629 106 A CB -0.545 18.457 19.000 0.003 0.000 0.826 106 A HN 0.401 nan 8.150 nan 0.000 0.447 107 I N -0.127 120.438 120.570 -0.007 0.000 2.226 107 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 107 I C 2.957 179.062 176.117 -0.020 0.000 1.100 107 I CA 1.473 62.764 61.300 -0.015 0.000 1.374 107 I CB -1.658 36.331 38.000 -0.019 0.000 1.057 107 I HN 0.383 nan 8.210 nan 0.000 0.413 108 A N 0.179 122.987 122.820 -0.020 0.000 1.902 108 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 108 A C 2.234 179.801 177.584 -0.028 0.000 1.181 108 A CA 1.279 53.299 52.037 -0.028 0.000 0.623 108 A CB -0.505 18.477 19.000 -0.030 0.000 0.818 108 A HN 0.409 nan 8.150 nan 0.000 0.443 109 Q N -0.748 119.038 119.800 -0.023 0.000 2.084 109 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 109 Q C 2.214 178.202 176.000 -0.020 0.000 0.978 109 Q CA 1.658 57.448 55.803 -0.022 0.000 0.844 109 Q CB -0.345 28.383 28.738 -0.017 0.000 0.898 109 Q HN 0.746 nan 8.270 nan 0.000 0.426 110 R N 0.581 121.070 120.500 -0.018 0.000 2.241 110 R HA -0.100 4.239 4.340 -0.001 0.000 0.224 110 R C 1.193 177.482 176.300 -0.020 0.000 1.101 110 R CA 0.923 57.013 56.100 -0.017 0.000 0.995 110 R CB 0.214 30.505 30.300 -0.015 0.000 0.870 110 R HN 0.270 nan 8.270 nan 0.000 0.463 111 Q N -0.057 119.728 119.800 -0.023 0.000 2.204 111 Q HA 0.110 4.450 4.340 -0.001 0.000 0.209 111 Q C -0.557 175.427 176.000 -0.027 0.000 0.861 111 Q CA -0.189 55.599 55.803 -0.026 0.000 0.971 111 Q CB 0.953 29.673 28.738 -0.030 0.000 1.095 111 Q HN 0.071 nan 8.270 nan 0.000 0.486 112 K N 0.824 121.209 120.400 -0.025 0.000 3.071 112 K HA -0.198 4.121 4.320 -0.001 0.000 0.262 112 K C -0.694 175.886 176.600 -0.032 0.000 0.977 112 K CA 0.689 56.960 56.287 -0.026 0.000 0.721 112 K CB -1.695 30.791 32.500 -0.022 0.000 1.293 112 K HN 0.380 nan 8.250 nan 0.000 0.475 113 L N 0.596 121.797 121.223 -0.038 0.000 2.325 113 L HA 0.264 4.604 4.340 -0.001 0.000 0.279 113 L C 0.715 177.551 176.870 -0.057 0.000 1.054 113 L CA -1.019 53.793 54.840 -0.047 0.000 0.804 113 L CB 0.972 43.001 42.059 -0.051 0.000 1.200 113 L HN -0.087 nan 8.230 nan 0.000 0.436 114 K N 2.288 122.648 120.400 -0.067 0.000 2.402 114 K HA 0.241 4.561 4.320 -0.001 0.000 0.285 114 K C -1.022 175.503 176.600 -0.125 0.000 1.054 114 K CA 0.072 56.307 56.287 -0.087 0.000 1.001 114 K CB 0.284 32.732 32.500 -0.088 0.000 0.946 114 K HN 0.310 nan 8.250 nan 0.000 0.473 115 V N 6.670 126.514 119.914 -0.117 0.000 2.513 115 V HA 0.526 4.645 4.120 -0.001 0.000 0.299 115 V C -0.191 175.807 176.094 -0.161 0.000 1.035 115 V CA -0.950 61.270 62.300 -0.134 0.000 0.889 115 V CB 1.459 33.237 31.823 -0.075 0.000 0.988 115 V HN 0.793 nan 8.190 nan 0.000 0.440 116 I N 6.682 127.112 120.570 -0.234 0.000 2.512 116 I HA 0.642 4.811 4.170 -0.001 0.000 0.287 116 I C -2.777 173.292 176.117 -0.079 0.000 1.069 116 I CA -2.123 59.062 61.300 -0.193 0.000 1.056 116 I CB 3.067 40.864 38.000 -0.340 0.000 1.229 116 I HN 0.490 nan 8.210 nan 0.000 0.429 117 P HA 0.403 nan 4.420 nan 0.000 0.296 117 P C -1.364 176.002 177.300 0.111 0.000 1.301 117 P CA -0.506 62.628 63.100 0.057 0.000 0.862 117 P CB 2.107 33.827 31.700 0.033 0.000 1.046 118 L N 2.026 123.335 121.223 0.144 0.000 2.358 118 L HA 0.456 4.796 4.340 -0.001 0.000 0.268 118 L C 0.534 177.476 176.870 0.120 0.000 1.032 118 L CA -1.463 53.480 54.840 0.173 0.000 0.805 118 L CB 1.500 43.685 42.059 0.209 0.000 1.253 118 L HN 0.109 nan 8.230 nan 0.000 0.452 119 V N 0.678 120.665 119.914 0.121 0.000 2.715 119 V HA 0.587 4.706 4.120 -0.001 0.000 0.299 119 V C 0.623 176.762 176.094 0.074 0.000 1.054 119 V CA 0.227 62.575 62.300 0.081 0.000 1.077 119 V CB 0.941 32.808 31.823 0.073 0.000 0.972 119 V HN 0.935 nan 8.190 nan 0.000 0.484 120 G N 4.275 113.102 108.800 0.045 0.000 2.623 120 G HA2 0.618 4.578 3.960 -0.001 0.000 0.290 120 G HA3 0.618 4.578 3.960 -0.001 0.000 0.290 120 G C -3.215 171.690 174.900 0.007 0.000 1.437 120 G CA -0.912 44.209 45.100 0.034 0.000 0.798 120 G HN 0.559 nan 8.290 nan 0.000 0.488 121 P HA 0.304 nan 4.420 nan 0.000 0.271 121 P C -0.431 176.840 177.300 -0.047 0.000 1.220 121 P CA 0.115 63.200 63.100 -0.024 0.000 0.768 121 P CB 1.630 33.318 31.700 -0.020 0.000 0.848 122 S N 1.908 117.569 115.700 -0.066 0.000 2.498 122 S HA 0.190 4.659 4.470 -0.001 0.000 0.324 122 S C 1.409 175.930 174.600 -0.132 0.000 1.071 122 S CA -0.471 57.670 58.200 -0.099 0.000 1.113 122 S CB 0.477 63.619 63.200 -0.097 0.000 0.976 122 S HN 0.453 nan 8.310 nan 0.000 0.462 123 S N 4.303 119.914 115.700 -0.147 0.000 2.383 123 S HA -0.113 4.357 4.470 -0.001 0.000 0.229 123 S C 1.612 176.082 174.600 -0.216 0.000 1.030 123 S CA 1.620 59.724 58.200 -0.161 0.000 1.002 123 S CB -0.412 62.697 63.200 -0.153 0.000 0.829 123 S HN 0.758 nan 8.310 nan 0.000 0.467 124 I N 2.221 122.615 120.570 -0.292 0.000 2.110 124 I HA -0.108 4.062 4.170 -0.001 0.000 0.236 124 I C 2.261 178.181 176.117 -0.328 0.000 1.068 124 I CA 1.416 62.504 61.300 -0.354 0.000 1.333 124 I CB -0.759 36.959 38.000 -0.469 0.000 1.054 124 I HN 0.473 nan 8.210 nan 0.000 0.402 125 I N -1.251 119.154 120.570 -0.274 0.000 2.286 125 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 125 I C 2.265 178.241 176.117 -0.234 0.000 1.115 125 I CA 1.677 62.809 61.300 -0.280 0.000 1.392 125 I CB -0.621 37.294 38.000 -0.142 0.000 1.065 125 I HN 0.140 nan 8.210 nan 0.000 0.418 126 L N 1.592 122.705 121.223 -0.182 0.000 2.046 126 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 126 L C 3.038 179.800 176.870 -0.181 0.000 1.077 126 L CA 1.884 56.632 54.840 -0.154 0.000 0.747 126 L CB -0.650 41.336 42.059 -0.123 0.000 0.896 126 L HN 0.543 nan 8.230 nan 0.000 0.432 127 S N -1.218 114.359 115.700 -0.205 0.000 2.383 127 S HA -0.042 4.428 4.470 -0.001 0.000 0.227 127 S C 1.166 175.618 174.600 -0.246 0.000 1.026 127 S CA 0.049 58.123 58.200 -0.210 0.000 0.981 127 S CB -0.791 62.294 63.200 -0.193 0.000 0.818 127 S HN 0.077 nan 8.310 nan 0.000 0.472 131 S N -0.265 115.218 115.700 -0.362 0.000 2.428 131 S HA 0.318 4.787 4.470 -0.001 0.000 0.230 131 S C 1.876 176.044 174.600 -0.721 0.000 1.014 131 S CA 1.682 59.499 58.200 -0.639 0.000 0.957 131 S CB -0.343 62.383 63.200 -0.790 0.000 0.784 131 S HN 2.358 nan 8.310 nan 0.000 0.499 132 G N 0.283 108.843 108.800 -0.400 0.000 2.162 132 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 132 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 132 G C -0.046 174.802 174.900 -0.087 0.000 0.976 132 G CA 0.384 45.350 45.100 -0.224 0.000 0.655 132 G HN 0.442 nan 8.290 nan 0.000 0.533 133 F N 0.321 120.171 119.950 -0.166 0.000 2.321 133 F HA 0.582 5.108 4.527 -0.001 0.000 0.318 133 F C 0.889 176.408 175.800 -0.468 0.000 1.129 133 F CA -2.069 55.711 58.000 -0.367 0.000 1.074 133 F CB 0.005 38.763 39.000 -0.402 0.000 1.432 133 F HN 0.022 nan 8.300 nan 0.000 0.502 134 N N 0.220 118.518 118.700 -0.669 0.000 2.438 134 N HA 0.131 4.870 4.740 -0.001 0.000 0.267 134 N C 0.657 176.107 175.510 -0.100 0.000 1.222 134 N CA 0.326 53.154 53.050 -0.370 0.000 0.930 134 N CB 0.917 39.148 38.487 -0.427 0.000 1.083 134 N HN 0.686 nan 8.380 nan 0.000 0.476 135 G N 2.399 111.202 108.800 0.004 0.000 3.088 135 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.217 135 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.217 135 G C 0.780 175.836 174.900 0.261 0.000 1.159 135 G CA -0.007 45.174 45.100 0.136 0.000 0.760 135 G HN 0.646 nan 8.290 nan 0.000 0.550 136 Q N -0.042 119.837 119.800 0.131 0.000 2.403 136 Q HA 0.160 4.499 4.340 -0.001 0.000 0.203 136 Q C 0.124 176.141 176.000 0.028 0.000 0.932 136 Q CA 0.189 56.039 55.803 0.078 0.000 0.945 136 Q CB 0.494 29.257 28.738 0.042 0.000 1.045 136 Q HN 0.293 nan 8.270 nan 0.000 0.511 137 S N 0.240 115.983 115.700 0.071 0.000 2.461 137 S HA 0.440 4.909 4.470 -0.001 0.000 0.245 137 S C -1.461 173.193 174.600 0.091 0.000 1.039 137 S CA -0.840 57.347 58.200 -0.020 0.000 1.077 137 S CB -0.045 63.169 63.200 0.023 0.000 1.171 137 S HN 0.278 nan 8.310 nan 0.000 0.433 138 F N 1.905 121.870 119.950 0.025 0.000 2.613 138 F HA 0.967 5.494 4.527 -0.001 0.000 0.310 138 F C -0.651 175.179 175.800 0.050 0.000 1.085 138 F CA -1.065 56.962 58.000 0.046 0.000 0.945 138 F CB 1.156 40.178 39.000 0.038 0.000 1.298 138 F HN 0.546 nan 8.300 nan 0.000 0.455 139 A N 2.579 125.574 122.820 0.292 0.000 2.343 139 A HA 0.728 5.048 4.320 -0.001 0.000 0.308 139 A C -2.147 175.496 177.584 0.097 0.000 1.092 139 A CA -0.516 51.581 52.037 0.100 0.000 0.751 139 A CB 0.829 19.839 19.000 0.017 0.000 1.203 139 A HN 0.827 nan 8.150 nan 0.000 0.452 140 F N 3.400 123.282 119.950 -0.114 0.000 2.388 140 F HA 0.456 4.983 4.527 -0.001 0.000 0.358 140 F C 0.695 176.352 175.800 -0.238 0.000 1.122 140 F CA -0.536 57.426 58.000 -0.064 0.000 1.056 140 F CB 1.016 40.042 39.000 0.043 0.000 1.155 140 F HN 0.725 nan 8.300 nan 0.000 0.461 141 H N 4.506 123.309 119.070 -0.445 0.000 2.586 141 H HA 0.269 4.824 4.556 -0.001 0.000 0.273 141 H C 1.497 176.542 175.328 -0.471 0.000 0.997 141 H CA 0.477 56.336 56.048 -0.315 0.000 1.177 141 H CB 0.155 29.834 29.762 -0.138 0.000 1.471 141 H HN 0.906 nan 8.280 nan 0.000 0.538 142 G N 1.303 109.482 108.800 -1.034 0.000 2.550 142 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.277 142 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.277 142 G C -0.531 174.147 174.900 -0.370 0.000 1.190 142 G CA 0.008 44.739 45.100 -0.614 0.000 0.971 142 G HN 0.338 nan 8.290 nan 0.000 0.559 143 Y N 0.624 120.915 120.300 -0.015 0.000 2.346 143 Y HA 0.580 5.129 4.550 -0.001 0.000 0.330 143 Y C 1.340 177.205 175.900 -0.058 0.000 1.178 143 Y CA -0.404 57.699 58.100 0.006 0.000 1.331 143 Y CB 0.628 39.104 38.460 0.026 0.000 1.253 143 Y HN 0.486 nan 8.280 nan 0.000 0.529 144 L N 4.589 125.841 121.223 0.048 0.000 2.360 144 L HA 0.392 4.731 4.340 -0.001 0.000 0.271 144 L C -2.167 174.666 176.870 -0.062 0.000 1.057 144 L CA -2.263 52.504 54.840 -0.123 0.000 0.803 144 L CB 0.816 42.662 42.059 -0.355 0.000 1.207 144 L HN 0.375 nan 8.230 nan 0.000 0.445 145 P HA -0.039 nan 4.420 nan 0.000 0.255 145 P C 0.476 177.735 177.300 -0.068 0.000 1.173 145 P CA 0.204 63.267 63.100 -0.063 0.000 0.780 145 P CB 0.257 31.913 31.700 -0.075 0.000 0.758 146 I N 1.737 122.278 120.570 -0.048 0.000 2.361 146 I HA -0.177 3.993 4.170 -0.001 0.000 0.251 146 I C 1.266 177.351 176.117 -0.053 0.000 1.133 146 I CA 1.004 62.273 61.300 -0.052 0.000 1.413 146 I CB -0.962 37.013 38.000 -0.043 0.000 1.073 146 I HN 0.334 nan 8.210 nan 0.000 0.424 147 E N 2.902 123.074 120.200 -0.046 0.000 2.558 147 E HA -0.018 4.331 4.350 -0.001 0.000 0.255 147 E C -2.280 174.290 176.600 -0.050 0.000 0.968 147 E CA -1.500 54.875 56.400 -0.041 0.000 0.939 147 E CB 0.112 29.790 29.700 -0.036 0.000 0.921 147 E HN 0.072 nan 8.360 nan 0.000 0.477 148 P HA 0.134 nan 4.420 nan 0.000 0.269 148 P C 0.661 177.934 177.300 -0.045 0.000 1.209 148 P CA 0.985 64.057 63.100 -0.046 0.000 0.776 148 P CB 0.908 32.587 31.700 -0.035 0.000 0.876 149 G N 1.740 110.510 108.800 -0.049 0.000 2.550 149 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.233 149 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.233 149 G C 1.295 176.163 174.900 -0.054 0.000 1.170 149 G CA 0.634 45.707 45.100 -0.046 0.000 0.693 149 G HN 0.558 nan 8.290 nan 0.000 0.512 150 E N 0.233 120.399 120.200 -0.057 0.000 2.158 150 E HA 0.019 4.368 4.350 -0.001 0.000 0.191 150 E C 2.389 178.936 176.600 -0.089 0.000 0.982 150 E CA 1.202 57.564 56.400 -0.064 0.000 0.823 150 E CB -0.031 29.636 29.700 -0.055 0.000 0.766 150 E HN 0.467 nan 8.360 nan 0.000 0.468 151 R N 0.630 121.071 120.500 -0.097 0.000 2.083 151 R HA -0.111 4.228 4.340 -0.001 0.000 0.237 151 R C 1.996 178.210 176.300 -0.142 0.000 1.137 151 R CA 1.834 57.854 56.100 -0.134 0.000 0.951 151 R CB -0.589 29.635 30.300 -0.126 0.000 0.851 151 R HN 0.162 nan 8.270 nan 0.000 0.434 152 A N 0.116 122.874 122.820 -0.105 0.000 1.969 152 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 152 A C 1.986 179.519 177.584 -0.085 0.000 1.169 152 A CA 1.557 53.540 52.037 -0.089 0.000 0.635 152 A CB -0.361 18.601 19.000 -0.064 0.000 0.810 152 A HN 0.250 nan 8.150 nan 0.000 0.445 153 K N 0.175 120.527 120.400 -0.081 0.000 2.026 153 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 153 K C 2.051 178.594 176.600 -0.095 0.000 1.048 153 K CA 1.816 58.059 56.287 -0.073 0.000 0.929 153 K CB -0.223 32.239 32.500 -0.064 0.000 0.713 153 K HN 0.358 nan 8.250 nan 0.000 0.439 154 K N 0.720 121.042 120.400 -0.131 0.000 1.985 154 K HA -0.036 4.283 4.320 -0.001 0.000 0.210 154 K C 1.864 178.343 176.600 -0.202 0.000 1.047 154 K CA 1.470 57.647 56.287 -0.184 0.000 0.932 154 K CB -0.577 31.779 32.500 -0.239 0.000 0.716 154 K HN 0.063 nan 8.250 nan 0.000 0.439 155 L N 0.488 121.584 121.223 -0.211 0.000 2.043 155 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 155 L C 2.535 179.363 176.870 -0.070 0.000 1.075 155 L CA 1.721 56.462 54.840 -0.166 0.000 0.752 155 L CB -0.394 41.582 42.059 -0.139 0.000 0.891 155 L HN 0.227 nan 8.230 nan 0.000 0.432 156 K N -0.961 119.402 120.400 -0.061 0.000 2.365 156 K HA -0.102 4.218 4.320 -0.001 0.000 0.199 156 K C 1.845 178.433 176.600 -0.019 0.000 1.045 156 K CA 1.199 57.471 56.287 -0.026 0.000 0.962 156 K CB 0.133 32.615 32.500 -0.030 0.000 0.759 156 K HN 0.272 nan 8.250 nan 0.000 0.469 157 T N 0.774 115.301 114.554 -0.046 0.000 2.901 157 T HA -0.027 4.323 4.350 -0.001 0.000 0.252 157 T C 1.445 176.132 174.700 -0.022 0.000 1.035 157 T CA 0.469 62.547 62.100 -0.036 0.000 1.142 157 T CB -0.005 68.826 68.868 -0.062 0.000 0.869 157 T HN 0.013 nan 8.240 nan 0.000 0.442 158 L N 1.539 122.728 121.223 -0.058 0.000 2.079 158 L HA -0.029 4.310 4.340 -0.001 0.000 0.210 158 L C 2.467 179.366 176.870 0.048 0.000 1.081 158 L CA 1.614 56.442 54.840 -0.020 0.000 0.752 158 L CB -0.799 41.226 42.059 -0.056 0.000 0.896 158 L HN 0.347 nan 8.230 nan 0.000 0.433 159 E N -0.877 119.358 120.200 0.059 0.000 2.106 159 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 159 E C 2.093 178.804 176.600 0.185 0.000 0.984 159 E CA 0.953 57.421 56.400 0.112 0.000 0.806 159 E CB 0.055 29.831 29.700 0.128 0.000 0.750 159 E HN 0.580 nan 8.360 nan 0.000 0.458 160 Q N -0.103 119.774 119.800 0.128 0.000 2.119 160 Q HA -0.129 4.211 4.340 -0.001 0.000 0.201 160 Q C 2.239 178.321 176.000 0.136 0.000 0.972 160 Q CA 1.041 56.929 55.803 0.143 0.000 0.847 160 Q CB -0.080 28.695 28.738 0.061 0.000 0.903 160 Q HN 0.133 nan 8.270 nan 0.000 0.433 161 R N 0.226 120.776 120.500 0.083 0.000 2.115 161 R HA -0.113 4.226 4.340 -0.001 0.000 0.230 161 R C 2.085 178.406 176.300 0.036 0.000 1.111 161 R CA 0.737 56.877 56.100 0.066 0.000 0.976 161 R CB -0.024 30.319 30.300 0.071 0.000 0.870 161 R HN 0.083 nan 8.270 nan 0.000 0.445 162 V N 0.088 119.990 119.914 -0.020 0.000 2.287 162 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 162 V C 1.650 177.522 176.094 -0.369 0.000 1.053 162 V CA 1.845 64.009 62.300 -0.227 0.000 1.027 162 V CB -0.508 31.047 31.823 -0.447 0.000 0.646 162 V HN 0.366 nan 8.190 nan 0.000 0.447 163 Y N -0.200 120.048 120.300 -0.087 0.000 2.365 163 Y HA 0.186 4.735 4.550 -0.001 0.000 0.293 163 Y C 2.359 178.233 175.900 -0.043 0.000 1.119 163 Y CA 0.773 58.820 58.100 -0.088 0.000 1.203 163 Y CB -0.729 37.685 38.460 -0.077 0.000 1.026 163 Y HN 0.161 nan 8.280 nan 0.000 0.549 164 A N 1.012 123.907 122.820 0.124 0.000 1.832 164 A HA -0.181 4.139 4.320 -0.001 0.000 0.214 164 A C 1.732 179.348 177.584 0.052 0.000 1.200 164 A CA 1.937 54.020 52.037 0.077 0.000 0.610 164 A CB -0.633 18.407 19.000 0.065 0.000 0.842 164 A HN 0.553 nan 8.150 nan 0.000 0.444 165 E N -0.802 119.426 120.200 0.046 0.000 2.501 165 E HA 0.335 4.684 4.350 -0.001 0.000 0.200 165 E C -0.208 176.425 176.600 0.055 0.000 1.016 165 E CA 0.434 56.861 56.400 0.045 0.000 0.921 165 E CB 0.030 29.757 29.700 0.045 0.000 1.034 165 E HN 0.194 nan 8.360 nan 0.000 0.468 166 S N 0.916 116.639 115.700 0.039 0.000 3.628 166 S HA -0.247 4.222 4.470 -0.001 0.000 0.373 166 S C -0.274 174.451 174.600 0.207 0.000 0.968 166 S CA 1.080 59.328 58.200 0.080 0.000 1.215 166 S CB -1.413 61.849 63.200 0.103 0.000 0.912 166 S HN 0.678 nan 8.310 nan 0.000 0.495 167 Q N 0.593 120.496 119.800 0.172 0.000 2.331 167 Q HA 0.418 4.758 4.340 -0.001 0.000 0.267 167 Q C -0.287 175.867 176.000 0.257 0.000 1.006 167 Q CA -0.530 55.391 55.803 0.195 0.000 0.818 167 Q CB 1.212 30.026 28.738 0.127 0.000 1.276 167 Q HN 0.370 nan 8.270 nan 0.000 0.450 168 T N 3.739 118.447 114.554 0.257 0.000 2.930 168 T HA 0.123 4.472 4.350 -0.001 0.000 0.306 168 T C -0.565 174.298 174.700 0.272 0.000 1.045 168 T CA -0.141 62.100 62.100 0.237 0.000 1.134 168 T CB 0.607 69.556 68.868 0.136 0.000 0.961 168 T HN 0.435 nan 8.240 nan 0.000 0.545 169 Q N 2.443 122.393 119.800 0.250 0.000 2.330 169 Q HA 0.528 4.868 4.340 -0.001 0.000 0.269 169 Q C -1.233 174.946 176.000 0.299 0.000 1.022 169 Q CA -0.711 55.294 55.803 0.337 0.000 0.796 169 Q CB 2.061 31.009 28.738 0.349 0.000 1.271 169 Q HN 0.387 nan 8.270 nan 0.000 0.450 170 L N 3.377 124.807 121.223 0.346 0.000 2.354 170 L HA 0.723 5.063 4.340 -0.001 0.000 0.269 170 L C -0.467 176.544 176.870 0.234 0.000 1.005 170 L CA -0.714 54.258 54.840 0.220 0.000 0.819 170 L CB 1.115 43.394 42.059 0.366 0.000 1.311 170 L HN 0.535 nan 8.230 nan 0.000 0.423 171 F N 0.203 120.227 119.950 0.124 0.000 2.719 171 F HA 0.826 5.352 4.527 -0.001 0.000 0.309 171 F C -0.719 175.134 175.800 0.088 0.000 1.138 171 F CA -1.432 56.495 58.000 -0.122 0.000 0.943 171 F CB 0.649 39.617 39.000 -0.054 0.000 1.304 171 F HN 0.440 nan 8.300 nan 0.000 0.445 172 I N -0.706 119.986 120.570 0.204 0.000 3.573 172 I HA 0.987 5.157 4.170 -0.001 0.000 0.285 172 I C -1.030 175.289 176.117 0.336 0.000 1.203 172 I CA -1.127 60.300 61.300 0.212 0.000 1.033 172 I CB 1.974 39.975 38.000 0.002 0.000 1.348 172 I HN 0.770 nan 8.210 nan 0.000 0.525 173 E N 0.104 120.517 120.200 0.356 0.000 2.400 173 E HA 0.229 4.579 4.350 -0.001 0.000 0.285 173 E C -1.194 175.664 176.600 0.431 0.000 1.005 173 E CA -0.514 56.167 56.400 0.468 0.000 0.816 173 E CB 1.591 31.537 29.700 0.409 0.000 1.220 173 E HN 0.786 nan 8.360 nan 0.000 0.426 174 T N 4.343 119.143 114.554 0.410 0.000 2.928 174 T HA 0.198 4.547 4.350 -0.001 0.000 0.305 174 T C -1.694 173.139 174.700 0.223 0.000 1.035 174 T CA -0.858 61.419 62.100 0.296 0.000 1.145 174 T CB 0.538 69.533 68.868 0.212 0.000 0.963 174 T HN 0.332 nan 8.240 nan 0.000 0.545 175 P HA -0.081 nan 4.420 nan 0.000 0.227 175 P C 0.483 177.911 177.300 0.212 0.000 1.145 175 P CA 0.744 63.952 63.100 0.179 0.000 0.769 175 P CB -0.131 31.657 31.700 0.146 0.000 0.769 176 Y N -0.594 119.776 120.300 0.117 0.000 2.448 176 Y HA 0.138 4.687 4.550 -0.001 0.000 0.289 176 Y C 1.584 177.573 175.900 0.149 0.000 1.114 176 Y CA 0.778 58.956 58.100 0.130 0.000 1.235 176 Y CB -0.171 38.342 38.460 0.088 0.000 1.045 176 Y HN -0.234 nan 8.280 nan 0.000 0.554 177 R N 0.460 120.688 120.500 -0.453 0.000 2.393 177 R HA 0.096 4.435 4.340 -0.001 0.000 0.244 177 R C 1.137 177.180 176.300 -0.428 0.000 0.920 177 R CA 0.074 55.763 56.100 -0.685 0.000 1.076 177 R CB -0.034 29.913 30.300 -0.589 0.000 1.119 177 R HN 0.355 nan 8.270 nan 0.000 0.524 178 N N 1.601 120.243 118.700 -0.097 0.000 2.060 178 N HA -0.234 4.506 4.740 -0.001 0.000 0.195 178 N C 1.542 177.019 175.510 -0.055 0.000 1.028 178 N CA 2.061 55.150 53.050 0.064 0.000 0.861 178 N CB -0.470 38.154 38.487 0.227 0.000 1.029 178 N HN 0.595 nan 8.380 nan 0.000 0.428 179 H N -0.329 118.726 119.070 -0.024 0.000 2.457 179 H HA 0.092 4.647 4.556 -0.001 0.000 0.297 179 H C 0.680 175.963 175.328 -0.075 0.000 1.092 179 H CA 0.795 56.819 56.048 -0.040 0.000 1.309 179 H CB -0.096 29.648 29.762 -0.029 0.000 1.382 179 H HN 0.106 nan 8.280 nan 0.000 0.535 183 E N 2.402 122.534 120.200 -0.113 0.000 2.051 183 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 183 E C 1.502 178.064 176.600 -0.063 0.000 0.991 183 E CA 2.601 58.966 56.400 -0.059 0.000 0.799 183 E CB -0.284 29.386 29.700 -0.050 0.000 0.748 183 E HN 0.613 nan 8.360 nan 0.000 0.449 184 D N -0.015 120.325 120.400 -0.099 0.000 2.144 184 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 184 D C 2.120 178.379 176.300 -0.068 0.000 0.978 184 D CA 1.173 55.121 54.000 -0.088 0.000 0.833 184 D CB -0.145 40.584 40.800 -0.119 0.000 0.961 184 D HN 0.345 nan 8.370 nan 0.000 0.470 185 I N 0.929 121.452 120.570 -0.079 0.000 2.226 185 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 185 I C 2.203 178.327 176.117 0.012 0.000 1.100 185 I CA 0.776 62.060 61.300 -0.027 0.000 1.374 185 I CB -0.152 37.823 38.000 -0.042 0.000 1.057 185 I HN -0.038 nan 8.210 nan 0.000 0.413 186 L N 0.222 121.450 121.223 0.007 0.000 2.552 186 L HA -0.095 4.245 4.340 -0.001 0.000 0.227 186 L C 2.289 179.179 176.870 0.033 0.000 1.146 186 L CA 0.733 55.601 54.840 0.047 0.000 0.858 186 L CB -0.462 41.635 42.059 0.063 0.000 0.969 186 L HN 0.423 nan 8.230 nan 0.000 0.451 187 Q N 0.787 120.592 119.800 0.008 0.000 2.387 187 Q HA -0.025 4.315 4.340 -0.001 0.000 0.212 187 Q C 1.084 177.084 176.000 0.001 0.000 0.925 187 Q CA 0.722 56.527 55.803 0.003 0.000 0.901 187 Q CB 0.429 29.159 28.738 -0.012 0.000 1.020 187 Q HN 0.409 nan 8.270 nan 0.000 0.545 188 N N -0.996 117.701 118.700 -0.006 0.000 2.230 188 N HA 0.194 4.934 4.740 -0.001 0.000 0.202 188 N C -1.176 174.340 175.510 0.011 0.000 1.119 188 N CA -0.239 52.807 53.050 -0.007 0.000 0.851 188 N CB 0.930 39.400 38.487 -0.028 0.000 0.990 188 N HN 0.061 nan 8.380 nan 0.000 0.497 189 C N 0.883 120.202 119.300 0.032 0.000 2.493 189 C HA 0.438 4.898 4.460 -0.001 0.000 0.326 189 C C 0.643 175.670 174.990 0.062 0.000 1.200 189 C CA -1.315 57.739 59.018 0.059 0.000 1.739 189 C CB 1.234 29.027 27.740 0.088 0.000 2.300 189 C HN 0.389 nan 8.230 nan 0.000 0.500 190 R N 2.651 123.189 120.500 0.063 0.000 2.756 190 R HA 0.080 4.420 4.340 -0.001 0.000 0.264 190 R C -1.346 174.997 176.300 0.072 0.000 1.026 190 R CA -0.352 55.775 56.100 0.045 0.000 1.121 190 R CB 0.324 30.637 30.300 0.023 0.000 0.999 190 R HN 0.585 nan 8.270 nan 0.000 0.449 191 P HA -0.114 nan 4.420 nan 0.000 0.229 191 P C 0.253 177.597 177.300 0.074 0.000 1.160 191 P CA 1.129 64.270 63.100 0.068 0.000 0.777 191 P CB 0.465 32.191 31.700 0.044 0.000 0.814 192 Q N -0.673 119.170 119.800 0.071 0.000 2.384 192 Q HA 0.112 4.451 4.340 -0.001 0.000 0.207 192 Q C 0.681 176.751 176.000 0.116 0.000 0.904 192 Q CA 0.477 56.326 55.803 0.077 0.000 0.933 192 Q CB -0.423 28.349 28.738 0.057 0.000 1.077 192 Q HN 0.203 nan 8.270 nan 0.000 0.522 193 T N 1.881 116.525 114.554 0.151 0.000 2.903 193 T HA 0.084 4.434 4.350 -0.001 0.000 0.314 193 T C 0.311 175.091 174.700 0.133 0.000 1.078 193 T CA 0.432 62.622 62.100 0.150 0.000 1.114 193 T CB 0.749 69.718 68.868 0.168 0.000 0.987 193 T HN -0.041 nan 8.240 nan 0.000 0.548 194 K N 1.181 121.633 120.400 0.087 0.000 2.164 194 K HA 0.588 4.908 4.320 -0.001 0.000 0.258 194 K C -1.012 175.807 176.600 0.364 0.000 0.951 194 K CA -0.827 55.602 56.287 0.236 0.000 0.844 194 K CB 1.462 34.141 32.500 0.297 0.000 1.099 194 K HN 0.276 nan 8.250 nan 0.000 0.435 195 L N 3.073 124.652 121.223 0.594 0.000 2.381 195 L HA 0.398 4.738 4.340 -0.001 0.000 0.274 195 L C -1.353 175.949 176.870 0.719 0.000 0.988 195 L CA -0.469 54.737 54.840 0.610 0.000 0.824 195 L CB 1.477 43.797 42.059 0.434 0.000 1.263 195 L HN 0.785 nan 8.230 nan 0.000 0.410 196 C N 6.647 126.255 119.300 0.514 0.000 2.303 196 C HA 0.661 5.120 4.460 -0.001 0.000 0.326 196 C C -0.011 175.046 174.990 0.112 0.000 1.285 196 C CA -0.776 58.385 59.018 0.237 0.000 1.675 196 C CB -0.496 27.161 27.740 -0.138 0.000 2.289 196 C HN 0.779 nan 8.230 nan 0.000 0.512 197 I N 6.073 126.697 120.570 0.091 0.000 2.321 197 I HA 0.474 4.644 4.170 -0.001 0.000 0.291 197 I C 0.481 176.544 176.117 -0.091 0.000 0.998 197 I CA 0.029 61.288 61.300 -0.070 0.000 1.227 197 I CB 1.331 39.320 38.000 -0.018 0.000 1.368 197 I HN 0.822 nan 8.210 nan 0.000 0.466 198 A N 5.449 128.151 122.820 -0.197 0.000 2.328 198 A HA 0.793 5.113 4.320 -0.001 0.000 0.318 198 A C 0.371 177.875 177.584 -0.133 0.000 1.347 198 A CA -0.301 51.645 52.037 -0.151 0.000 0.842 198 A CB 0.786 19.680 19.000 -0.178 0.000 1.148 198 A HN 0.835 nan 8.150 nan 0.000 0.499 199 A N 2.252 125.068 122.820 -0.007 0.000 3.325 199 A HA 0.180 4.500 4.320 -0.001 0.000 0.187 199 A C 0.939 178.518 177.584 -0.008 0.000 1.800 199 A CA 0.056 52.094 52.037 0.002 0.000 0.766 199 A CB -0.253 18.806 19.000 0.099 0.000 1.206 199 A HN 0.664 nan 8.150 nan 0.000 0.449 200 N N 1.832 120.549 118.700 0.029 0.000 3.210 200 N HA 0.103 4.842 4.740 -0.001 0.000 0.314 200 N C -0.501 175.010 175.510 0.002 0.000 1.291 200 N CA 0.060 53.118 53.050 0.014 0.000 1.202 200 N CB -0.313 38.189 38.487 0.026 0.000 1.475 200 N HN 0.279 nan 8.380 nan 0.000 0.554 201 I N 0.897 121.453 120.570 -0.023 0.000 2.919 201 I HA -0.164 4.005 4.170 -0.001 0.000 0.299 201 I C 1.627 177.727 176.117 -0.029 0.000 1.221 201 I CA 1.075 62.352 61.300 -0.038 0.000 1.424 201 I CB -1.138 36.821 38.000 -0.068 0.000 1.358 201 I HN 0.399 nan 8.210 nan 0.000 0.551 202 T N 2.526 117.066 114.554 -0.024 0.000 9.815 202 T HA -0.187 4.162 4.350 -0.001 0.000 0.346 202 T C 0.665 175.363 174.700 -0.003 0.000 1.898 202 T CA 1.389 63.480 62.100 -0.016 0.000 3.039 202 T CB -0.843 68.015 68.868 -0.018 0.000 2.233 202 T HN 0.696 nan 8.240 nan 0.000 0.906 203 C N 1.905 121.206 119.300 0.001 0.000 2.345 203 C HA 0.597 5.057 4.460 -0.001 0.000 0.369 203 C C 0.906 175.904 174.990 0.014 0.000 1.273 203 C CA -0.883 58.139 59.018 0.008 0.000 2.310 203 C CB 0.639 28.384 27.740 0.009 0.000 2.219 203 C HN 0.515 nan 8.230 nan 0.000 0.587 204 E N 0.635 120.844 120.200 0.014 0.000 2.493 204 E HA 0.394 4.743 4.350 -0.001 0.000 0.255 204 E C 0.974 177.588 176.600 0.023 0.000 0.999 204 E CA 1.416 57.826 56.400 0.017 0.000 0.934 204 E CB -0.335 29.373 29.700 0.014 0.000 0.940 204 E HN 1.070 nan 8.360 nan 0.000 0.473 205 G N 2.697 111.517 108.800 0.033 0.000 2.144 205 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.218 205 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.218 205 G C 0.140 175.088 174.900 0.081 0.000 0.988 205 G CA -0.044 45.084 45.100 0.047 0.000 0.659 205 G HN 0.623 nan 8.290 nan 0.000 0.522 206 E N -0.347 119.894 120.200 0.068 0.000 2.652 206 E HA 0.278 4.627 4.350 -0.001 0.000 0.255 206 E C -0.760 175.934 176.600 0.156 0.000 0.952 206 E CA -0.179 56.267 56.400 0.077 0.000 0.947 206 E CB 0.011 29.728 29.700 0.027 0.000 0.912 206 E HN 0.465 nan 8.360 nan 0.000 0.489 207 F N 6.525 126.462 119.950 -0.022 0.000 2.612 207 F HA 0.424 4.951 4.527 -0.001 0.000 0.332 207 F C -1.327 174.461 175.800 -0.020 0.000 1.167 207 F CA -0.698 57.298 58.000 -0.007 0.000 0.970 207 F CB 0.870 39.877 39.000 0.012 0.000 1.234 207 F HN 0.356 nan 8.300 nan 0.000 0.453 208 I N 6.244 126.562 120.570 -0.420 0.000 2.521 208 I HA 0.302 4.471 4.170 -0.001 0.000 0.277 208 I C -0.896 174.933 176.117 -0.480 0.000 1.054 208 I CA -0.298 60.784 61.300 -0.363 0.000 1.117 208 I CB 1.549 39.414 38.000 -0.225 0.000 1.217 208 I HN 0.551 nan 8.210 nan 0.000 0.469 209 Q N 3.737 123.230 119.800 -0.511 0.000 2.342 209 Q HA 0.580 4.919 4.340 -0.001 0.000 0.267 209 Q C -1.126 174.891 176.000 0.027 0.000 1.038 209 Q CA -0.550 55.068 55.803 -0.309 0.000 0.832 209 Q CB 2.407 30.912 28.738 -0.389 0.000 1.323 209 Q HN 0.477 nan 8.270 nan 0.000 0.448 210 T N 4.006 118.523 114.554 -0.062 0.000 2.786 210 T HA 0.594 4.944 4.350 -0.001 0.000 0.283 210 T C -0.728 173.916 174.700 -0.092 0.000 0.992 210 T CA -0.513 61.598 62.100 0.019 0.000 0.954 210 T CB 0.816 69.596 68.868 -0.147 0.000 0.934 210 T HN 0.508 nan 8.240 nan 0.000 0.440 211 R N 0.837 121.265 120.500 -0.122 0.000 2.855 211 R HA 0.605 4.944 4.340 -0.001 0.000 0.266 211 R C -0.495 175.678 176.300 -0.212 0.000 1.034 211 R CA -0.942 54.841 56.100 -0.529 0.000 0.944 211 R CB 1.529 30.893 30.300 -1.560 0.000 1.219 211 R HN 0.413 nan 8.270 nan 0.000 0.474 212 T N 0.707 115.137 114.554 -0.206 0.000 2.869 212 T HA 0.041 4.391 4.350 -0.001 0.000 0.295 212 T C 1.570 176.311 174.700 0.068 0.000 0.987 212 T CA -0.219 61.881 62.100 -0.000 0.000 1.109 212 T CB 1.207 70.063 68.868 -0.020 0.000 0.932 212 T HN 0.307 nan 8.240 nan 0.000 0.518 213 V N 4.484 124.562 119.914 0.273 0.000 2.439 213 V HA -0.223 3.897 4.120 -0.001 0.000 0.253 213 V C 2.552 178.796 176.094 0.249 0.000 1.074 213 V CA 2.008 64.534 62.300 0.377 0.000 1.076 213 V CB -0.524 31.451 31.823 0.253 0.000 0.664 213 V HN 0.826 nan 8.190 nan 0.000 0.461 214 K N 0.015 120.492 120.400 0.127 0.000 2.002 214 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 214 K C 1.722 178.352 176.600 0.049 0.000 1.048 214 K CA 1.940 58.273 56.287 0.077 0.000 0.930 214 K CB -0.279 32.242 32.500 0.035 0.000 0.714 214 K HN 0.467 nan 8.250 nan 0.000 0.438 215 D N -0.587 119.787 120.400 -0.043 0.000 2.350 215 D HA -0.146 4.493 4.640 -0.001 0.000 0.216 215 D C 1.385 177.606 176.300 -0.132 0.000 0.968 215 D CA 0.759 54.660 54.000 -0.166 0.000 0.894 215 D CB -0.154 40.468 40.800 -0.297 0.000 0.909 215 D HN 0.433 nan 8.370 nan 0.000 0.520 216 W N 1.010 122.333 121.300 0.037 0.000 2.523 216 W HA -0.015 4.644 4.660 -0.001 0.000 0.278 216 W C 2.383 178.959 176.519 0.096 0.000 1.236 216 W CA -0.221 57.175 57.345 0.084 0.000 1.306 216 W CB 0.153 29.675 29.460 0.104 0.000 1.101 216 W HN -0.156 nan 8.180 nan 0.000 0.577 217 K N 0.385 120.968 120.400 0.306 0.000 2.090 217 K HA -0.175 4.144 4.320 -0.001 0.000 0.218 217 K C 1.226 177.960 176.600 0.223 0.000 1.055 217 K CA 1.753 58.165 56.287 0.209 0.000 0.941 217 K CB -0.936 31.648 32.500 0.139 0.000 0.722 217 K HN 0.120 nan 8.250 nan 0.000 0.458 218 G N -2.514 106.439 108.800 0.254 0.000 2.461 218 G HA2 0.405 4.364 3.960 -0.001 0.000 0.329 218 G HA3 0.405 4.364 3.960 -0.001 0.000 0.329 218 G C -1.185 174.061 174.900 0.576 0.000 1.170 218 G CA -0.424 44.904 45.100 0.379 0.000 0.935 218 G HN 0.484 nan 8.290 nan 0.000 0.492 219 H N -2.589 116.567 119.070 0.144 0.000 2.882 219 H HA -0.180 4.375 4.556 -0.001 0.000 0.314 219 H C -0.241 175.277 175.328 0.317 0.000 1.270 219 H CA 0.511 56.667 56.048 0.179 0.000 1.165 219 H CB -1.931 27.911 29.762 0.134 0.000 1.436 219 H HN 0.598 nan 8.280 nan 0.000 0.431 220 I N 0.986 121.763 120.570 0.346 0.000 2.330 220 I HA 0.498 4.667 4.170 -0.001 0.000 0.289 220 I C -1.876 174.339 176.117 0.163 0.000 1.001 220 I CA -2.263 59.222 61.300 0.308 0.000 1.193 220 I CB 0.814 38.941 38.000 0.211 0.000 1.345 220 I HN -0.028 nan 8.210 nan 0.000 0.461 221 P HA 0.089 nan 4.420 nan 0.000 0.269 221 P C 0.465 177.749 177.300 -0.026 0.000 1.211 221 P CA -0.202 62.880 63.100 -0.030 0.000 0.781 221 P CB 0.482 32.077 31.700 -0.175 0.000 0.877 222 E N 2.900 123.063 120.200 -0.061 0.000 2.006 222 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 222 E C 1.076 177.675 176.600 -0.002 0.000 0.993 222 E CA 1.022 57.405 56.400 -0.030 0.000 0.808 222 E CB -0.934 28.739 29.700 -0.044 0.000 0.764 222 E HN 0.454 nan 8.360 nan 0.000 0.449 223 L N 1.161 122.368 121.223 -0.027 0.000 4.137 223 L HA -0.241 4.098 4.340 -0.001 0.000 0.421 223 L C 1.359 178.271 176.870 0.070 0.000 1.162 223 L CA 0.541 55.390 54.840 0.015 0.000 0.978 223 L CB -2.036 40.048 42.059 0.041 0.000 1.957 223 L HN 0.035 nan 8.230 nan 0.000 0.978 224 S N -0.114 115.619 115.700 0.055 0.000 2.474 224 S HA -0.091 4.379 4.470 -0.001 0.000 0.235 224 S C 1.809 176.470 174.600 0.101 0.000 0.997 224 S CA 1.541 59.791 58.200 0.083 0.000 0.949 224 S CB 0.009 63.214 63.200 0.009 0.000 0.766 224 S HN 0.674 nan 8.310 nan 0.000 0.517 225 K N 0.711 121.154 120.400 0.072 0.000 2.474 225 K HA 0.191 4.510 4.320 -0.001 0.000 0.202 225 K C 0.331 176.972 176.600 0.069 0.000 1.248 225 K CA 0.030 56.362 56.287 0.074 0.000 0.946 225 K CB -0.537 31.991 32.500 0.048 0.000 1.102 225 K HN 0.437 nan 8.250 nan 0.000 0.541 226 I N 1.777 122.378 120.570 0.051 0.000 2.499 226 I HA 0.445 4.614 4.170 -0.001 0.000 0.296 226 I C -2.608 173.537 176.117 0.046 0.000 0.992 226 I CA -2.811 58.514 61.300 0.041 0.000 1.297 226 I CB 0.775 38.788 38.000 0.021 0.000 1.410 226 I HN -0.158 nan 8.210 nan 0.000 0.507 227 P HA 0.199 nan 4.420 nan 0.000 0.275 227 P C -1.068 176.211 177.300 -0.036 0.000 1.228 227 P CA -0.151 62.970 63.100 0.036 0.000 0.786 227 P CB 0.893 32.620 31.700 0.045 0.000 0.927 228 C N 2.664 121.905 119.300 -0.098 0.000 2.994 228 C HA 0.621 5.080 4.460 -0.001 0.000 0.304 228 C C -0.175 174.573 174.990 -0.404 0.000 1.273 228 C CA -0.378 58.443 59.018 -0.330 0.000 1.537 228 C CB 1.292 28.652 27.740 -0.634 0.000 2.001 228 C HN 0.433 nan 8.230 nan 0.000 0.471 229 I N 1.608 121.892 120.570 -0.476 0.000 2.436 229 I HA 0.511 4.680 4.170 -0.001 0.000 0.289 229 I C -0.741 175.045 176.117 -0.552 0.000 1.010 229 I CA -0.012 61.103 61.300 -0.309 0.000 1.098 229 I CB 0.704 38.630 38.000 -0.123 0.000 1.266 229 I HN 0.404 nan 8.210 nan 0.000 0.434 230 F N 6.571 126.352 119.950 -0.281 0.000 2.420 230 F HA 0.644 5.170 4.527 -0.001 0.000 0.342 230 F C -0.471 175.022 175.800 -0.512 0.000 1.113 230 F CA -0.705 57.025 58.000 -0.449 0.000 1.059 230 F CB 1.110 39.699 39.000 -0.684 0.000 1.128 230 F HN 0.065 nan 8.300 nan 0.000 0.475 231 L N 4.581 125.792 121.223 -0.020 0.000 2.362 231 L HA 0.585 4.924 4.340 -0.001 0.000 0.275 231 L C -0.774 176.274 176.870 0.296 0.000 0.998 231 L CA -0.333 54.597 54.840 0.150 0.000 0.820 231 L CB 1.618 43.870 42.059 0.322 0.000 1.270 231 L HN 0.465 nan 8.230 nan 0.000 0.415 232 L N 3.356 124.666 121.223 0.144 0.000 2.329 232 L HA 0.647 4.987 4.340 -0.001 0.000 0.279 232 L C -1.117 175.620 176.870 -0.222 0.000 1.014 232 L CA -0.681 54.179 54.840 0.033 0.000 0.814 232 L CB 1.804 43.935 42.059 0.120 0.000 1.257 232 L HN 0.533 nan 8.230 nan 0.000 0.424 233 Y N 2.267 122.125 120.300 -0.737 0.000 2.725 233 Y HA 0.386 4.935 4.550 -0.001 0.000 0.333 233 Y C -1.142 174.387 175.900 -0.619 0.000 1.242 233 Y CA -1.402 56.174 58.100 -0.873 0.000 1.059 233 Y CB 1.648 39.146 38.460 -1.603 0.000 1.306 233 Y HN 0.568 nan 8.280 nan 0.000 0.454 234 K N 2.234 121.785 120.400 -1.414 0.000 2.177 234 K HA 0.643 4.963 4.320 -0.001 0.000 0.238 234 K C -1.366 175.006 176.600 -0.381 0.000 1.015 234 K CA -0.756 55.020 56.287 -0.850 0.000 0.922 234 K CB 2.088 33.987 32.500 -1.002 0.000 1.127 234 K HN 0.688 nan 8.250 nan 0.000 0.469 235 L N 0.000 121.148 121.223 -0.125 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.848 54.840 0.013 0.000 0.813 235 L CB 0.000 42.087 42.059 0.047 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502