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 1bm9_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEKRSSTGFL VKQRAFLKLY MITMTEQERL YGLKLLEVLR SEFKEIGFKP DATA SEQUENCE NHTEVYRSLH ELLDDGILKQ IKVKKEGAKL QEVVLYQFKD YEAAKLYKKQ DATA SEQUENCE LKVELDRCKK LIEKALSDNF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.592 176.600 -0.014 0.000 1.382 3 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 E N 0.941 121.131 120.200 -0.016 0.000 2.324 4 E HA -0.027 nan 4.350 nan 0.000 0.279 4 E C -1.045 175.543 176.600 -0.020 0.000 1.081 4 E CA 0.965 57.354 56.400 -0.019 0.000 2.045 4 E CB -0.007 29.680 29.700 -0.022 0.000 2.820 4 E HN 0.434 8.785 8.360 -0.015 0.000 1.085 5 K N 0.462 120.849 120.400 -0.022 0.000 3.147 5 K HA 0.172 nan 4.320 nan 0.000 0.190 5 K C -1.322 175.265 176.600 -0.022 0.000 1.094 5 K CA -0.371 55.902 56.287 -0.023 0.000 1.024 5 K CB 0.749 33.232 32.500 -0.027 0.000 0.700 5 K HN 0.258 8.494 8.250 -0.024 0.000 0.424 6 R N -1.870 118.618 120.500 -0.019 0.000 3.982 6 R HA -0.485 nan 4.340 nan 0.000 0.360 6 R C 0.573 176.861 176.300 -0.021 0.000 0.241 6 R CA 1.292 57.381 56.100 -0.017 0.000 1.177 6 R CB -0.920 29.371 30.300 -0.014 0.000 1.024 6 R HN -0.057 8.202 8.270 -0.017 0.000 0.550 7 S N -1.240 114.448 115.700 -0.020 0.000 2.868 7 S HA -0.353 nan 4.470 nan 0.000 0.270 7 S C -0.837 173.750 174.600 -0.022 0.000 1.300 7 S CA 1.567 59.752 58.200 -0.025 0.000 1.362 7 S CB -0.577 62.600 63.200 -0.038 0.000 1.685 7 S HN 0.422 8.721 8.310 -0.018 0.000 0.682 8 S N -0.475 115.215 115.700 -0.017 0.000 3.489 8 S HA 0.188 nan 4.470 nan 0.000 0.227 8 S C -0.787 173.810 174.600 -0.004 0.000 1.360 8 S CA -0.447 57.745 58.200 -0.014 0.000 0.934 8 S CB -0.313 62.879 63.200 -0.014 0.000 1.410 8 S HN -0.141 8.052 8.310 -0.016 0.108 0.483 9 T N 3.582 118.137 114.554 0.002 0.000 3.012 9 T HA 0.132 nan 4.350 nan 0.000 0.330 9 T C -1.507 173.209 174.700 0.027 0.000 1.321 9 T CA 0.455 62.564 62.100 0.014 0.000 1.067 9 T CB 2.002 70.878 68.868 0.012 0.000 1.235 9 T HN -0.450 7.789 8.240 -0.002 0.000 0.479 10 G N 3.989 112.819 108.800 0.049 0.000 2.334 10 G HA2 -0.108 nan 3.960 nan 0.000 0.315 10 G HA3 -0.108 nan 3.960 nan 0.000 0.315 10 G C -1.602 173.391 174.900 0.155 0.000 1.284 10 G CA -0.488 44.663 45.100 0.085 0.000 0.985 10 G HN -0.274 8.046 8.290 0.050 0.000 0.504 11 F N 0.275 120.217 119.950 -0.013 0.000 2.444 11 F HA 0.375 nan 4.527 nan 0.000 0.227 11 F C 0.197 175.985 175.800 -0.019 0.000 1.217 11 F CA -0.301 57.690 58.000 -0.016 0.000 0.983 11 F CB 0.952 39.942 39.000 -0.016 0.000 1.355 11 F HN -0.227 8.225 8.300 0.253 0.000 0.636 12 L N -1.919 119.007 121.223 -0.495 0.000 2.793 12 L HA 0.243 nan 4.340 nan 0.000 0.188 12 L C -1.014 175.756 176.870 -0.167 0.000 1.949 12 L CA -0.653 53.919 54.840 -0.447 0.000 2.556 12 L CB 1.272 42.933 42.059 -0.664 0.000 2.898 12 L HN -0.616 7.394 8.230 -0.367 0.000 0.621 13 V N -5.442 114.387 119.914 -0.143 0.000 2.864 13 V HA 0.243 nan 4.120 nan 0.000 0.314 13 V C -0.535 175.535 176.094 -0.040 0.000 1.073 13 V CA -1.693 60.578 62.300 -0.048 0.000 0.956 13 V CB 1.639 33.467 31.823 0.007 0.000 1.023 13 V HN -0.278 7.791 8.190 -0.201 0.000 0.435 14 K N 2.404 122.815 120.400 0.019 0.000 2.202 14 K HA 0.186 nan 4.320 nan 0.000 0.264 14 K C 1.116 177.741 176.600 0.043 0.000 1.010 14 K CA -0.867 55.437 56.287 0.029 0.000 0.940 14 K CB 0.572 33.109 32.500 0.062 0.000 0.983 14 K HN 0.210 8.483 8.250 0.038 0.000 0.475 15 Q N 3.549 123.360 119.800 0.018 0.000 2.077 15 Q HA -0.368 nan 4.340 nan 0.000 0.206 15 Q C 2.021 178.132 176.000 0.185 0.000 0.989 15 Q CA 3.813 59.651 55.803 0.057 0.000 0.853 15 Q CB 0.009 28.794 28.738 0.078 0.000 0.907 15 Q HN 0.702 8.970 8.270 -0.004 0.000 0.418 16 R N -1.722 118.867 120.500 0.149 0.000 2.103 16 R HA -0.328 nan 4.340 nan 0.000 0.242 16 R C 2.077 178.494 176.300 0.196 0.000 1.142 16 R CA 3.338 59.529 56.100 0.153 0.000 0.960 16 R CB -0.351 30.015 30.300 0.111 0.000 0.858 16 R HN 0.076 8.415 8.270 0.116 0.000 0.439 17 A N -1.223 121.723 122.820 0.210 0.000 1.929 17 A HA -0.142 nan 4.320 nan 0.000 0.216 17 A C 2.187 179.943 177.584 0.287 0.000 1.176 17 A CA 2.615 54.812 52.037 0.267 0.000 0.628 17 A CB -0.917 18.188 19.000 0.175 0.000 0.816 17 A HN -0.673 7.474 8.150 0.171 0.106 0.444 18 F N 0.042 120.051 119.950 0.098 0.000 2.134 18 F HA -0.361 nan 4.527 nan 0.000 0.299 18 F C 1.319 177.260 175.800 0.235 0.000 1.097 18 F CA 3.881 61.948 58.000 0.111 0.000 1.264 18 F CB 0.443 39.431 39.000 -0.019 0.000 1.001 18 F HN -0.198 8.304 8.300 0.338 0.000 0.479 19 L N -2.777 118.650 121.223 0.339 0.000 2.109 19 L HA -0.460 nan 4.340 nan 0.000 0.207 19 L C 1.941 178.936 176.870 0.209 0.000 1.086 19 L CA 2.819 57.826 54.840 0.278 0.000 0.760 19 L CB -0.331 41.880 42.059 0.253 0.000 0.910 19 L HN 0.449 8.820 8.230 0.367 0.080 0.437 20 K N -0.511 120.000 120.400 0.186 0.000 2.103 20 K HA -0.383 nan 4.320 nan 0.000 0.207 20 K C 2.422 179.123 176.600 0.168 0.000 1.048 20 K CA 3.445 59.804 56.287 0.121 0.000 0.930 20 K CB -0.336 32.203 32.500 0.066 0.000 0.716 20 K HN -0.427 7.951 8.250 0.213 0.000 0.444 21 L N -0.282 121.080 121.223 0.230 0.000 1.989 21 L HA -0.395 nan 4.340 nan 0.000 0.211 21 L C 1.476 178.346 176.870 0.001 0.000 1.071 21 L CA 3.298 58.207 54.840 0.115 0.000 0.749 21 L CB -0.405 41.631 42.059 -0.040 0.000 0.890 21 L HN -0.706 7.678 8.230 0.256 0.000 0.431 22 Y N -2.380 117.913 120.300 -0.011 0.000 2.207 22 Y HA -0.505 nan 4.550 nan 0.000 0.287 22 Y C 2.323 178.245 175.900 0.036 0.000 1.156 22 Y CA 4.457 62.568 58.100 0.019 0.000 1.182 22 Y CB -0.247 38.256 38.460 0.071 0.000 0.979 22 Y HN -0.882 7.512 8.280 0.190 0.000 0.521 23 M N -0.990 118.712 119.600 0.170 0.000 2.229 23 M HA -0.412 nan 4.480 nan 0.000 0.264 23 M C 2.292 178.618 176.300 0.044 0.000 1.063 23 M CA 4.084 59.423 55.300 0.066 0.000 1.114 23 M CB -0.038 32.561 32.600 -0.002 0.000 1.387 23 M HN -0.293 8.112 8.290 0.192 0.000 0.420 24 I N -0.164 120.467 120.570 0.102 0.000 2.202 24 I HA -0.426 nan 4.170 nan 0.000 0.242 24 I C 2.046 178.306 176.117 0.239 0.000 1.091 24 I CA 2.915 64.349 61.300 0.223 0.000 1.368 24 I CB -1.691 36.453 38.000 0.240 0.000 1.058 24 I HN 0.117 8.305 8.210 0.100 0.082 0.410 25 T N 2.658 117.285 114.554 0.122 0.000 2.746 25 T HA -0.319 nan 4.350 nan 0.000 0.267 25 T C 2.297 177.040 174.700 0.072 0.000 1.039 25 T CA 4.757 66.907 62.100 0.085 0.000 1.142 25 T CB -0.309 68.541 68.868 -0.029 0.000 0.866 25 T HN -0.231 8.052 8.240 0.071 0.000 0.444 26 M N 0.173 119.808 119.600 0.058 0.000 2.213 26 M HA -0.416 nan 4.480 nan 0.000 0.263 26 M C 1.769 178.048 176.300 -0.036 0.000 1.062 26 M CA 4.729 60.047 55.300 0.031 0.000 1.105 26 M CB -0.102 32.527 32.600 0.049 0.000 1.385 26 M HN 0.250 8.583 8.290 0.072 0.000 0.417 27 T N 1.606 116.105 114.554 -0.092 0.000 2.821 27 T HA -0.245 nan 4.350 nan 0.000 0.267 27 T C 2.674 177.249 174.700 -0.210 0.000 1.046 27 T CA 4.519 66.447 62.100 -0.287 0.000 1.139 27 T CB -0.943 67.520 68.868 -0.674 0.000 0.871 27 T HN -0.335 7.873 8.240 -0.053 0.000 0.454 28 E N 2.092 122.318 120.200 0.043 0.000 2.160 28 E HA -0.291 nan 4.350 nan 0.000 0.195 28 E C 1.852 178.465 176.600 0.021 0.000 0.991 28 E CA 2.618 59.091 56.400 0.122 0.000 0.810 28 E CB -0.231 29.586 29.700 0.194 0.000 0.742 28 E HN -0.336 8.039 8.360 0.137 0.068 0.466 29 Q N -3.456 116.348 119.800 0.006 0.000 2.280 29 Q HA 0.064 nan 4.340 nan 0.000 0.202 29 Q C -0.939 175.051 176.000 -0.018 0.000 0.903 29 Q CA -0.612 55.193 55.803 0.003 0.000 0.948 29 Q CB 0.226 28.977 28.738 0.021 0.000 1.058 29 Q HN -0.750 7.416 8.270 0.014 0.112 0.493 30 E N -3.752 116.407 120.200 -0.068 0.000 2.476 30 E HA -0.402 nan 4.350 nan 0.000 0.251 30 E C -1.005 175.529 176.600 -0.109 0.000 1.130 30 E CA 1.100 57.435 56.400 -0.108 0.000 0.736 30 E CB -1.441 28.223 29.700 -0.060 0.000 1.298 30 E HN -0.310 7.807 8.360 -0.084 0.193 0.400 31 R N -6.498 113.942 120.500 -0.100 0.000 2.616 31 R HA 0.218 nan 4.340 nan 0.000 0.427 31 R C -1.210 175.080 176.300 -0.017 0.000 1.030 31 R CA -0.964 55.142 56.100 0.011 0.000 1.133 31 R CB 0.872 31.232 30.300 0.100 0.000 1.444 31 R HN -0.106 8.088 8.270 -0.098 0.016 0.578 32 L N 2.575 123.690 121.223 -0.180 0.000 2.315 32 L HA 0.186 nan 4.340 nan 0.000 0.278 32 L C -2.396 174.441 176.870 -0.055 0.000 1.088 32 L CA -0.637 54.173 54.840 -0.050 0.000 0.899 32 L CB 0.670 42.705 42.059 -0.040 0.000 1.277 32 L HN -0.224 7.845 8.230 -0.267 0.000 0.431 33 Y N 3.363 123.748 120.300 0.142 0.000 2.361 33 Y HA 0.194 nan 4.550 nan 0.000 0.332 33 Y C 0.356 176.369 175.900 0.188 0.000 1.101 33 Y CA -0.566 57.604 58.100 0.117 0.000 1.137 33 Y CB 1.936 40.421 38.460 0.042 0.000 1.207 33 Y HN -0.454 8.000 8.280 0.289 0.000 0.463 34 G N 1.751 110.749 108.800 0.329 0.000 2.982 34 G HA2 -0.319 nan 3.960 nan 0.000 0.193 34 G HA3 -0.319 nan 3.960 nan 0.000 0.193 34 G C -0.744 174.300 174.900 0.240 0.000 1.431 34 G CA 0.799 46.110 45.100 0.351 0.000 0.787 34 G HN 0.230 8.522 8.290 0.195 0.115 0.720 35 L N -0.393 120.931 121.223 0.169 0.000 2.369 35 L HA 0.030 nan 4.340 nan 0.000 0.279 35 L C 0.183 177.115 176.870 0.104 0.000 1.108 35 L CA 0.688 55.602 54.840 0.124 0.000 0.852 35 L CB -1.269 40.848 42.059 0.096 0.000 1.169 35 L HN 0.065 8.387 8.230 0.153 0.000 0.452 36 K N 4.170 124.626 120.400 0.094 0.000 3.261 36 K HA -0.118 nan 4.320 nan 0.000 0.298 36 K C 0.056 176.710 176.600 0.091 0.000 0.815 36 K CA 1.115 57.452 56.287 0.082 0.000 1.271 36 K CB 0.011 32.569 32.500 0.096 0.000 1.261 36 K HN 0.032 8.448 8.250 0.086 -0.114 0.683 37 L N 1.101 122.389 121.223 0.110 0.000 2.027 37 L HA -0.199 nan 4.340 nan 0.000 0.206 37 L C 0.895 177.801 176.870 0.060 0.000 1.074 37 L CA 3.594 58.489 54.840 0.091 0.000 0.745 37 L CB -0.196 41.917 42.059 0.089 0.000 0.898 37 L HN -0.367 7.874 8.230 0.130 0.067 0.433 38 L N -2.044 119.211 121.223 0.054 0.000 2.131 38 L HA -0.387 nan 4.340 nan 0.000 0.210 38 L C 1.282 178.171 176.870 0.031 0.000 1.092 38 L CA 3.225 58.089 54.840 0.040 0.000 0.759 38 L CB -0.684 41.401 42.059 0.044 0.000 0.903 38 L HN 0.265 8.533 8.230 0.063 0.000 0.435 39 E N -2.024 118.196 120.200 0.033 0.000 2.158 39 E HA -0.294 nan 4.350 nan 0.000 0.191 39 E C 2.226 178.828 176.600 0.004 0.000 0.982 39 E CA 3.129 59.539 56.400 0.017 0.000 0.823 39 E CB -0.759 28.953 29.700 0.020 0.000 0.766 39 E HN -0.279 8.096 8.360 0.044 0.011 0.468 40 V N 1.048 120.970 119.914 0.013 0.000 2.591 40 V HA -0.203 nan 4.120 nan 0.000 0.249 40 V C 1.200 177.270 176.094 -0.040 0.000 1.053 40 V CA 3.152 65.449 62.300 -0.005 0.000 1.068 40 V CB -0.419 31.421 31.823 0.028 0.000 0.689 40 V HN -0.318 7.891 8.190 0.032 0.000 0.462 41 L N -1.408 119.812 121.223 -0.005 0.000 2.109 41 L HA -0.394 nan 4.340 nan 0.000 0.207 41 L C 2.253 179.134 176.870 0.018 0.000 1.086 41 L CA 3.017 57.865 54.840 0.014 0.000 0.760 41 L CB -0.323 41.794 42.059 0.096 0.000 0.910 41 L HN 0.040 8.282 8.230 0.021 0.000 0.437 42 R N -2.436 118.065 120.500 0.001 0.000 2.090 42 R HA -0.321 nan 4.340 nan 0.000 0.228 42 R C 2.191 178.468 176.300 -0.038 0.000 1.110 42 R CA 3.251 59.345 56.100 -0.012 0.000 0.973 42 R CB -0.158 30.124 30.300 -0.030 0.000 0.869 42 R HN 0.079 8.350 8.270 0.001 0.000 0.440 43 S N -1.541 114.121 115.700 -0.064 0.000 2.469 43 S HA -0.278 nan 4.470 nan 0.000 0.238 43 S C 1.515 176.027 174.600 -0.146 0.000 0.998 43 S CA 3.209 61.364 58.200 -0.075 0.000 0.957 43 S CB -0.256 62.910 63.200 -0.057 0.000 0.764 43 S HN -0.394 7.887 8.310 -0.050 0.000 0.514 44 E N 1.175 121.196 120.200 -0.299 0.000 2.230 44 E HA -0.169 nan 4.350 nan 0.000 0.192 44 E C 1.265 177.457 176.600 -0.680 0.000 0.987 44 E CA 2.180 58.232 56.400 -0.581 0.000 0.841 44 E CB 0.021 29.154 29.700 -0.945 0.000 0.783 44 E HN -0.481 7.577 8.360 -0.275 0.137 0.481 45 F N -3.609 116.332 119.950 -0.015 0.000 2.746 45 F HA 0.191 nan 4.527 nan 0.000 0.320 45 F C 0.367 176.191 175.800 0.040 0.000 1.097 45 F CA -0.629 57.403 58.000 0.054 0.000 1.195 45 F CB 0.686 39.775 39.000 0.149 0.000 1.056 45 F HN -0.636 7.449 8.300 -0.184 0.106 0.562 46 K N 0.962 121.427 120.400 0.108 0.000 2.113 46 K HA -0.337 nan 4.320 nan 0.000 0.208 46 K C 0.798 177.445 176.600 0.078 0.000 1.047 46 K CA 3.064 59.394 56.287 0.071 0.000 0.928 46 K CB -1.214 31.299 32.500 0.023 0.000 0.716 46 K HN -0.617 7.657 8.250 0.040 0.000 0.446 47 E N -0.613 119.633 120.200 0.077 0.000 2.047 47 E HA -0.248 nan 4.350 nan 0.000 0.191 47 E C 1.123 177.778 176.600 0.091 0.000 0.987 47 E CA 1.786 58.227 56.400 0.069 0.000 0.799 47 E CB -1.044 28.690 29.700 0.057 0.000 0.752 47 E HN 0.193 8.560 8.360 0.070 0.035 0.449 48 I N -1.891 118.763 120.570 0.141 0.000 2.761 48 I HA -0.050 nan 4.170 nan 0.000 0.261 48 I C 1.186 177.382 176.117 0.131 0.000 1.198 48 I CA 0.015 61.401 61.300 0.143 0.000 1.482 48 I CB -0.423 37.700 38.000 0.204 0.000 1.100 48 I HN -0.644 7.670 8.210 0.175 0.000 0.445 49 G N -0.926 107.965 108.800 0.151 0.000 2.148 49 G HA2 -0.332 nan 3.960 nan 0.000 0.203 49 G HA3 -0.332 nan 3.960 nan 0.000 0.203 49 G C -1.065 173.942 174.900 0.178 0.000 0.993 49 G CA -0.264 44.910 45.100 0.123 0.000 0.661 49 G HN -0.354 7.911 8.290 0.170 0.127 0.518 50 F N 2.753 122.730 119.950 0.044 0.000 2.411 50 F HA 0.076 nan 4.527 nan 0.000 0.350 50 F C -2.224 173.605 175.800 0.049 0.000 1.114 50 F CA -1.122 56.870 58.000 -0.015 0.000 1.135 50 F CB 1.127 40.038 39.000 -0.148 0.000 1.120 50 F HN -0.736 7.767 8.300 0.339 0.000 0.495 51 K N 8.618 128.809 120.400 -0.349 0.000 2.404 51 K HA 0.217 nan 4.320 nan 0.000 0.257 51 K C -2.113 174.070 176.600 -0.694 0.000 1.026 51 K CA -3.806 52.220 56.287 -0.435 0.000 0.951 51 K CB 0.902 33.317 32.500 -0.141 0.000 1.203 51 K HN 0.090 8.327 8.250 -0.021 0.000 0.446 52 P HA -0.153 nan 4.420 nan 0.000 0.260 52 P C -1.332 175.874 177.300 -0.156 0.000 1.172 52 P CA 0.104 62.867 63.100 -0.562 0.000 0.760 52 P CB 0.465 31.985 31.700 -0.300 0.000 0.773 53 N N 5.200 123.895 118.700 -0.009 0.000 2.492 53 N HA -0.197 nan 4.740 nan 0.000 0.262 53 N C 1.175 176.738 175.510 0.087 0.000 1.202 53 N CA 0.236 53.322 53.050 0.059 0.000 0.926 53 N CB 1.021 39.564 38.487 0.093 0.000 1.078 53 N HN 0.125 8.920 8.380 0.056 -0.381 0.454 54 H N 5.468 124.544 119.070 0.010 0.000 2.353 54 H HA -0.321 nan 4.556 nan 0.000 0.298 54 H C 1.288 176.646 175.328 0.050 0.000 1.103 54 H CA 4.852 60.911 56.048 0.018 0.000 1.293 54 H CB 0.354 30.112 29.762 -0.007 0.000 1.372 54 H HN 0.584 8.975 8.280 0.184 0.000 0.501 55 T N -1.787 112.848 114.554 0.136 0.000 2.978 55 T HA -0.052 nan 4.350 nan 0.000 0.262 55 T C 2.191 176.953 174.700 0.103 0.000 1.063 55 T CA 2.970 65.138 62.100 0.114 0.000 1.140 55 T CB -0.316 68.641 68.868 0.147 0.000 0.886 55 T HN 0.149 8.493 8.240 0.197 0.015 0.470 56 E N 1.359 121.613 120.200 0.090 0.000 2.110 56 E HA -0.172 nan 4.350 nan 0.000 0.193 56 E C 2.236 178.877 176.600 0.068 0.000 0.988 56 E CA 2.433 58.885 56.400 0.087 0.000 0.804 56 E CB -0.948 28.819 29.700 0.112 0.000 0.745 56 E HN 0.141 8.559 8.360 0.097 0.000 0.458 57 V N 0.429 120.372 119.914 0.049 0.000 2.237 57 V HA -0.367 nan 4.120 nan 0.000 0.245 57 V C 1.661 177.757 176.094 0.005 0.000 1.046 57 V CA 4.884 67.200 62.300 0.027 0.000 1.007 57 V CB -0.815 31.009 31.823 0.002 0.000 0.638 57 V HN -0.137 8.081 8.190 0.046 0.000 0.445 58 Y N -0.090 120.116 120.300 -0.157 0.000 2.256 58 Y HA -0.517 nan 4.550 nan 0.000 0.288 58 Y C 1.648 177.453 175.900 -0.158 0.000 1.155 58 Y CA 3.615 61.606 58.100 -0.181 0.000 1.203 58 Y CB 0.027 38.310 38.460 -0.296 0.000 0.980 58 Y HN -0.758 7.531 8.280 0.014 0.000 0.530 59 R N -1.158 119.252 120.500 -0.150 0.000 2.055 59 R HA -0.346 nan 4.340 nan 0.000 0.226 59 R C 2.453 178.687 176.300 -0.110 0.000 1.135 59 R CA 3.364 59.361 56.100 -0.171 0.000 0.959 59 R CB 0.159 30.460 30.300 0.001 0.000 0.854 59 R HN -0.113 8.157 8.270 0.036 0.022 0.431 60 S N 0.839 116.513 115.700 -0.044 0.000 2.380 60 S HA -0.375 nan 4.470 nan 0.000 0.229 60 S C 2.210 176.763 174.600 -0.079 0.000 1.043 60 S CA 4.057 62.238 58.200 -0.031 0.000 1.038 60 S CB -0.166 63.043 63.200 0.015 0.000 0.872 60 S HN -0.002 8.302 8.310 -0.009 0.000 0.456 61 L N 1.233 122.395 121.223 -0.101 0.000 2.046 61 L HA -0.317 nan 4.340 nan 0.000 0.208 61 L C 1.569 178.372 176.870 -0.111 0.000 1.077 61 L CA 2.879 57.631 54.840 -0.147 0.000 0.747 61 L CB -0.241 41.728 42.059 -0.150 0.000 0.896 61 L HN -0.420 7.752 8.230 -0.091 0.003 0.432 62 H N -1.291 117.598 119.070 -0.300 0.000 2.389 62 H HA -0.280 nan 4.556 nan 0.000 0.299 62 H C 2.587 177.820 175.328 -0.159 0.000 1.081 62 H CA 3.269 59.166 56.048 -0.251 0.000 1.345 62 H CB -0.411 29.131 29.762 -0.367 0.000 1.393 62 H HN -0.564 7.698 8.280 -0.029 0.000 0.520 63 E N 0.613 120.795 120.200 -0.030 0.000 2.110 63 E HA -0.330 nan 4.350 nan 0.000 0.193 63 E C 2.686 179.238 176.600 -0.080 0.000 0.988 63 E CA 3.163 59.535 56.400 -0.046 0.000 0.804 63 E CB -0.185 29.492 29.700 -0.038 0.000 0.745 63 E HN -0.267 8.075 8.360 -0.031 0.000 0.458 64 L N -1.122 120.035 121.223 -0.111 0.000 2.141 64 L HA -0.295 nan 4.340 nan 0.000 0.209 64 L C 2.146 178.964 176.870 -0.087 0.000 1.094 64 L CA 2.954 57.720 54.840 -0.123 0.000 0.763 64 L CB -0.222 41.747 42.059 -0.150 0.000 0.908 64 L HN -0.008 8.155 8.230 -0.112 0.000 0.437 65 L N -0.870 120.292 121.223 -0.101 0.000 2.044 65 L HA -0.369 nan 4.340 nan 0.000 0.205 65 L C 2.673 179.507 176.870 -0.060 0.000 1.075 65 L CA 3.243 58.035 54.840 -0.080 0.000 0.747 65 L CB -0.388 41.589 42.059 -0.136 0.000 0.903 65 L HN -0.331 7.722 8.230 -0.127 0.100 0.435 66 D N -0.060 120.301 120.400 -0.064 0.000 2.234 66 D HA -0.153 nan 4.640 nan 0.000 0.205 66 D C 1.629 177.914 176.300 -0.024 0.000 0.962 66 D CA 2.766 56.743 54.000 -0.038 0.000 0.855 66 D CB -0.560 40.224 40.800 -0.027 0.000 0.951 66 D HN 0.330 8.548 8.370 -0.075 0.107 0.500 67 D N -2.562 117.820 120.400 -0.031 0.000 2.363 67 D HA 0.014 nan 4.640 nan 0.000 0.220 67 D C 1.007 177.299 176.300 -0.014 0.000 0.994 67 D CA 0.393 54.379 54.000 -0.024 0.000 0.890 67 D CB -0.100 40.676 40.800 -0.040 0.000 0.906 67 D HN -0.128 8.107 8.370 -0.042 0.109 0.530 68 G N -3.071 105.723 108.800 -0.010 0.000 2.132 68 G HA2 -0.437 nan 3.960 nan 0.000 0.228 68 G HA3 -0.437 nan 3.960 nan 0.000 0.228 68 G C -0.088 174.832 174.900 0.033 0.000 1.000 68 G CA 0.653 45.758 45.100 0.009 0.000 0.693 68 G HN -0.344 7.746 8.290 -0.020 0.188 0.515 69 I N -1.461 119.130 120.570 0.035 0.000 2.731 69 I HA -0.007 nan 4.170 nan 0.000 0.260 69 I C -0.280 175.949 176.117 0.188 0.000 1.138 69 I CA 1.706 63.065 61.300 0.098 0.000 1.461 69 I CB 1.097 39.129 38.000 0.052 0.000 1.128 69 I HN -0.553 7.659 8.210 0.004 0.000 0.438 70 L N -2.636 118.643 121.223 0.092 0.000 2.332 70 L HA 0.375 nan 4.340 nan 0.000 0.269 70 L C -1.855 175.052 176.870 0.062 0.000 1.016 70 L CA -0.997 53.885 54.840 0.070 0.000 0.809 70 L CB 1.829 43.892 42.059 0.006 0.000 1.280 70 L HN -0.527 7.726 8.230 0.037 0.000 0.447 71 K N -3.062 117.374 120.400 0.059 0.000 2.480 71 K HA 0.452 nan 4.320 nan 0.000 0.258 71 K C -2.523 174.079 176.600 0.004 0.000 0.990 71 K CA -2.117 54.188 56.287 0.031 0.000 0.857 71 K CB 3.124 35.628 32.500 0.006 0.000 1.384 71 K HN 0.828 9.104 8.250 0.045 0.000 0.446 72 Q N -0.885 118.872 119.800 -0.071 0.000 2.316 72 Q HA 0.619 nan 4.340 nan 0.000 0.264 72 Q C -0.754 175.127 176.000 -0.199 0.000 0.987 72 Q CA -1.354 54.300 55.803 -0.248 0.000 0.852 72 Q CB 1.917 30.478 28.738 -0.295 0.000 1.287 72 Q HN 0.289 8.531 8.270 -0.048 0.000 0.448 73 I N 6.114 126.541 120.570 -0.239 0.000 2.297 73 I HA 0.140 nan 4.170 nan 0.000 0.291 73 I C -1.190 174.835 176.117 -0.153 0.000 1.033 73 I CA -1.486 59.719 61.300 -0.158 0.000 1.253 73 I CB -0.889 37.030 38.000 -0.135 0.000 1.396 73 I HN 0.880 8.893 8.210 -0.328 0.000 0.476 74 K N 6.888 127.224 120.400 -0.107 0.000 2.159 74 K HA 0.613 nan 4.320 nan 0.000 0.266 74 K C -1.158 175.414 176.600 -0.048 0.000 0.975 74 K CA -1.021 55.218 56.287 -0.080 0.000 0.865 74 K CB 1.291 33.752 32.500 -0.065 0.000 1.087 74 K HN 0.208 8.405 8.250 -0.089 0.000 0.446 75 V N 5.162 125.057 119.914 -0.032 0.000 2.623 75 V HA 0.184 nan 4.120 nan 0.000 0.304 75 V C -1.565 174.521 176.094 -0.013 0.000 1.054 75 V CA -0.915 61.373 62.300 -0.019 0.000 0.882 75 V CB 3.832 35.647 31.823 -0.013 0.000 1.002 75 V HN 0.748 8.918 8.190 -0.032 0.000 0.424 76 K N 6.059 126.452 120.400 -0.011 0.000 2.472 76 K HA -0.127 nan 4.320 nan 0.000 0.280 76 K C -0.580 176.016 176.600 -0.006 0.000 1.028 76 K CA 0.255 56.537 56.287 -0.007 0.000 1.045 76 K CB 0.103 32.599 32.500 -0.006 0.000 0.902 76 K HN 0.212 8.455 8.250 -0.012 0.000 0.478 77 K N 6.069 126.466 120.400 -0.005 0.000 2.368 77 K HA -0.071 nan 4.320 nan 0.000 0.282 77 K C 1.472 178.069 176.600 -0.006 0.000 1.035 77 K CA -0.582 55.701 56.287 -0.006 0.000 0.973 77 K CB 0.694 33.191 32.500 -0.005 0.000 0.957 77 K HN 0.215 8.349 8.250 -0.003 0.114 0.474 78 E N 5.529 125.725 120.200 -0.007 0.000 2.107 78 E HA -0.149 nan 4.350 nan 0.000 0.191 78 E C 1.215 177.811 176.600 -0.006 0.000 0.982 78 E CA 2.154 58.551 56.400 -0.006 0.000 0.809 78 E CB 0.096 29.792 29.700 -0.007 0.000 0.756 78 E HN 0.488 8.843 8.360 -0.008 0.000 0.459 79 G N -2.068 106.728 108.800 -0.006 0.000 3.440 79 G HA2 -0.024 nan 3.960 nan 0.000 0.263 79 G HA3 -0.024 nan 3.960 nan 0.000 0.263 79 G C -1.550 173.347 174.900 -0.004 0.000 1.236 79 G CA -0.594 44.502 45.100 -0.006 0.000 0.927 79 G HN -0.100 8.185 8.290 -0.008 0.000 0.530 80 A N 0.965 123.783 122.820 -0.003 0.000 2.509 80 A HA 0.313 nan 4.320 nan 0.000 0.282 80 A C -1.640 175.944 177.584 0.000 0.000 1.054 80 A CA -0.079 51.957 52.037 -0.001 0.000 0.820 80 A CB 1.665 20.665 19.000 -0.001 0.000 1.333 80 A HN -0.765 7.291 8.150 -0.004 0.091 0.409 81 K N 2.385 122.786 120.400 0.001 0.000 2.401 81 K HA -0.043 nan 4.320 nan 0.000 0.278 81 K C -0.163 176.440 176.600 0.004 0.000 1.018 81 K CA 0.685 56.974 56.287 0.002 0.000 0.981 81 K CB -0.145 32.356 32.500 0.002 0.000 0.933 81 K HN 0.396 8.646 8.250 0.001 0.000 0.477 82 L N -5.054 116.172 121.223 0.005 0.000 4.759 82 L HA -0.340 nan 4.340 nan 0.000 0.419 82 L C -1.024 175.852 176.870 0.010 0.000 1.093 82 L CA 0.395 55.239 54.840 0.008 0.000 1.037 82 L CB -1.520 40.545 42.059 0.010 0.000 2.095 82 L HN 0.478 8.711 8.230 0.004 0.000 0.739 83 Q N -0.599 119.206 119.800 0.007 0.000 2.345 83 Q HA 0.251 nan 4.340 nan 0.000 0.268 83 Q C -1.930 174.073 176.000 0.005 0.000 1.054 83 Q CA -1.210 54.598 55.803 0.008 0.000 0.835 83 Q CB 3.141 31.883 28.738 0.007 0.000 1.339 83 Q HN -0.704 7.500 8.270 0.005 0.068 0.447 84 E N -0.775 119.429 120.200 0.006 0.000 2.321 84 E HA 0.475 nan 4.350 nan 0.000 0.278 84 E C -1.312 175.290 176.600 0.003 0.000 0.902 84 E CA -1.380 55.020 56.400 -0.000 0.000 0.758 84 E CB 3.200 32.896 29.700 -0.006 0.000 1.213 84 E HN 0.017 8.384 8.360 0.012 0.000 0.426 85 V N 3.547 123.462 119.914 0.001 0.000 2.521 85 V HA 0.062 nan 4.120 nan 0.000 0.286 85 V C -1.051 175.045 176.094 0.003 0.000 1.034 85 V CA 0.677 62.987 62.300 0.017 0.000 1.045 85 V CB 0.170 32.006 31.823 0.021 0.000 0.974 85 V HN 0.754 8.942 8.190 -0.003 0.000 0.480 86 V N 7.518 127.437 119.914 0.009 0.000 2.384 86 V HA 0.599 nan 4.120 nan 0.000 0.287 86 V C -1.072 174.928 176.094 -0.156 0.000 1.020 86 V CA -1.600 60.625 62.300 -0.125 0.000 0.850 86 V CB 0.216 31.934 31.823 -0.175 0.000 0.987 86 V HN 0.251 8.479 8.190 0.064 0.000 0.436 87 L N 6.976 128.023 121.223 -0.293 0.000 2.334 87 L HA 0.801 nan 4.340 nan 0.000 0.276 87 L C -1.866 174.649 176.870 -0.591 0.000 1.014 87 L CA -1.680 52.905 54.840 -0.424 0.000 0.815 87 L CB 3.763 45.642 42.059 -0.300 0.000 1.268 87 L HN 0.699 8.772 8.230 -0.262 0.000 0.428 88 Y N 2.622 122.747 120.300 -0.291 0.000 2.342 88 Y HA 0.363 nan 4.550 nan 0.000 0.334 88 Y C -1.165 174.539 175.900 -0.328 0.000 1.067 88 Y CA -0.534 57.410 58.100 -0.259 0.000 1.128 88 Y CB 1.643 39.960 38.460 -0.238 0.000 1.200 88 Y HN 0.253 8.350 8.280 -0.306 0.000 0.464 89 Q N -0.568 119.134 119.800 -0.164 0.000 2.544 89 Q HA 0.330 nan 4.340 nan 0.000 0.291 89 Q C -1.364 174.495 176.000 -0.235 0.000 1.068 89 Q CA -2.540 53.102 55.803 -0.268 0.000 0.785 89 Q CB 5.325 33.968 28.738 -0.159 0.000 1.481 89 Q HN 0.254 8.470 8.270 -0.090 0.000 0.430 90 F N -0.475 119.465 119.950 -0.016 0.000 2.456 90 F HA -0.007 nan 4.527 nan 0.000 0.358 90 F C 0.046 175.856 175.800 0.017 0.000 1.095 90 F CA 0.965 58.975 58.000 0.017 0.000 1.216 90 F CB -0.055 38.966 39.000 0.034 0.000 1.125 90 F HN 0.050 8.222 8.300 -0.214 0.000 0.549 91 K N 2.586 123.122 120.400 0.228 0.000 2.202 91 K HA -0.013 nan 4.320 nan 0.000 0.201 91 K C -0.177 176.505 176.600 0.137 0.000 1.051 91 K CA 1.310 57.678 56.287 0.136 0.000 0.977 91 K CB 1.242 33.792 32.500 0.083 0.000 0.792 91 K HN 0.426 8.708 8.250 0.243 0.115 0.469 92 D N -0.452 120.045 120.400 0.161 0.000 2.378 92 D HA 0.235 nan 4.640 nan 0.000 0.265 92 D C -0.957 175.371 176.300 0.046 0.000 1.229 92 D CA -1.465 52.588 54.000 0.088 0.000 0.914 92 D CB 0.065 40.892 40.800 0.044 0.000 1.140 92 D HN -0.675 7.709 8.370 0.203 0.108 0.516 93 Y N 5.772 125.969 120.300 -0.171 0.000 2.293 93 Y HA -0.321 nan 4.550 nan 0.000 0.291 93 Y C 0.874 176.577 175.900 -0.329 0.000 1.137 93 Y CA 2.540 60.346 58.100 -0.491 0.000 1.202 93 Y CB 0.424 38.615 38.460 -0.449 0.000 0.990 93 Y HN 0.447 8.811 8.280 0.141 0.000 0.537 94 E N -1.271 118.783 120.200 -0.244 0.000 2.077 94 E HA -0.425 nan 4.350 nan 0.000 0.193 94 E C 2.102 178.570 176.600 -0.219 0.000 0.989 94 E CA 2.667 58.907 56.400 -0.267 0.000 0.800 94 E CB -1.053 28.569 29.700 -0.130 0.000 0.746 94 E HN -0.037 8.316 8.360 -0.088 -0.047 0.452 95 A N -0.882 121.857 122.820 -0.136 0.000 1.902 95 A HA -0.221 nan 4.320 nan 0.000 0.217 95 A C 1.968 179.503 177.584 -0.083 0.000 1.181 95 A CA 2.949 54.939 52.037 -0.078 0.000 0.623 95 A CB -0.869 18.111 19.000 -0.033 0.000 0.818 95 A HN -0.234 8.156 8.150 -0.102 -0.302 0.443 96 A N -1.835 120.899 122.820 -0.144 0.000 1.908 96 A HA -0.340 nan 4.320 nan 0.000 0.218 96 A C 2.042 179.515 177.584 -0.184 0.000 1.181 96 A CA 3.212 55.170 52.037 -0.132 0.000 0.627 96 A CB -0.827 18.032 19.000 -0.234 0.000 0.818 96 A HN -0.078 7.984 8.150 -0.147 0.000 0.445 97 K N -1.355 118.794 120.400 -0.419 0.000 2.147 97 K HA -0.259 nan 4.320 nan 0.000 0.205 97 K C 2.352 178.840 176.600 -0.187 0.000 1.049 97 K CA 2.942 58.988 56.287 -0.401 0.000 0.936 97 K CB -0.132 32.014 32.500 -0.590 0.000 0.722 97 K HN -0.109 7.624 8.250 -0.544 0.190 0.446 98 L N 0.149 121.295 121.223 -0.129 0.000 1.988 98 L HA -0.409 nan 4.340 nan 0.000 0.207 98 L C 1.369 178.241 176.870 0.002 0.000 1.071 98 L CA 3.223 58.030 54.840 -0.056 0.000 0.744 98 L CB -0.158 41.882 42.059 -0.032 0.000 0.893 98 L HN -0.117 7.912 8.230 -0.158 0.106 0.433 99 Y N -0.847 119.405 120.300 -0.080 0.000 2.139 99 Y HA -0.669 nan 4.550 nan 0.000 0.282 99 Y C 1.908 177.776 175.900 -0.053 0.000 1.179 99 Y CA 4.171 62.241 58.100 -0.050 0.000 1.161 99 Y CB -0.136 38.306 38.460 -0.030 0.000 0.970 99 Y HN -0.168 8.202 8.280 0.151 0.000 0.511 100 K N -2.395 118.041 120.400 0.060 0.000 2.057 100 K HA -0.466 nan 4.320 nan 0.000 0.206 100 K C 1.998 178.544 176.600 -0.090 0.000 1.050 100 K CA 3.298 59.569 56.287 -0.026 0.000 0.935 100 K CB -0.198 32.295 32.500 -0.012 0.000 0.715 100 K HN -0.304 8.010 8.250 0.109 0.001 0.439 101 K N -0.036 120.313 120.400 -0.085 0.000 1.991 101 K HA -0.427 nan 4.320 nan 0.000 0.212 101 K C 2.437 178.976 176.600 -0.102 0.000 1.049 101 K CA 3.180 59.416 56.287 -0.086 0.000 0.932 101 K CB -0.138 32.315 32.500 -0.079 0.000 0.717 101 K HN -0.489 7.715 8.250 -0.078 0.000 0.441 102 Q N -1.690 118.036 119.800 -0.124 0.000 2.226 102 Q HA -0.286 nan 4.340 nan 0.000 0.204 102 Q C 2.822 178.707 176.000 -0.191 0.000 0.975 102 Q CA 2.819 58.535 55.803 -0.145 0.000 0.866 102 Q CB -0.042 28.607 28.738 -0.148 0.000 0.915 102 Q HN 0.131 8.335 8.270 -0.110 0.000 0.440 103 L N -1.229 119.842 121.223 -0.254 0.000 2.313 103 L HA -0.124 nan 4.340 nan 0.000 0.214 103 L C 1.420 178.211 176.870 -0.133 0.000 1.119 103 L CA 1.770 56.465 54.840 -0.242 0.000 0.809 103 L CB -0.659 41.211 42.059 -0.316 0.000 0.933 103 L HN 0.163 8.111 8.230 -0.265 0.122 0.449 104 K N 0.755 121.091 120.400 -0.108 0.000 2.097 104 K HA -0.295 nan 4.320 nan 0.000 0.205 104 K C 2.082 178.647 176.600 -0.060 0.000 1.050 104 K CA 3.786 60.029 56.287 -0.072 0.000 0.938 104 K CB -0.088 32.375 32.500 -0.063 0.000 0.718 104 K HN -0.484 7.696 8.250 -0.118 0.000 0.442 105 V N -0.955 118.919 119.914 -0.067 0.000 2.427 105 V HA -0.372 nan 4.120 nan 0.000 0.248 105 V C 2.634 178.697 176.094 -0.052 0.000 1.051 105 V CA 4.210 66.478 62.300 -0.054 0.000 1.048 105 V CB -0.882 30.908 31.823 -0.054 0.000 0.666 105 V HN -0.533 7.610 8.190 -0.079 0.000 0.456 106 E N -0.944 119.216 120.200 -0.065 0.000 2.077 106 E HA -0.303 nan 4.350 nan 0.000 0.193 106 E C 2.508 179.079 176.600 -0.048 0.000 0.989 106 E CA 2.782 59.147 56.400 -0.058 0.000 0.800 106 E CB -0.546 29.112 29.700 -0.071 0.000 0.746 106 E HN -0.714 7.595 8.360 -0.084 0.000 0.452 107 L N -0.104 121.096 121.223 -0.039 0.000 2.027 107 L HA -0.381 nan 4.340 nan 0.000 0.206 107 L C 2.119 178.976 176.870 -0.022 0.000 1.074 107 L CA 3.202 58.032 54.840 -0.017 0.000 0.745 107 L CB -0.375 41.684 42.059 -0.000 0.000 0.898 107 L HN -0.069 8.131 8.230 -0.049 0.000 0.433 108 D N -1.897 118.488 120.400 -0.025 0.000 2.178 108 D HA -0.252 nan 4.640 nan 0.000 0.201 108 D C 3.106 179.391 176.300 -0.026 0.000 0.980 108 D CA 3.560 57.547 54.000 -0.022 0.000 0.842 108 D CB -0.675 40.112 40.800 -0.021 0.000 0.948 108 D HN 0.085 8.438 8.370 -0.029 0.000 0.472 109 R N 0.851 121.331 120.500 -0.033 0.000 2.073 109 R HA -0.174 nan 4.340 nan 0.000 0.229 109 R C 1.922 178.189 176.300 -0.054 0.000 1.120 109 R CA 3.062 59.141 56.100 -0.035 0.000 0.967 109 R CB 0.090 30.371 30.300 -0.032 0.000 0.862 109 R HN -0.660 7.572 8.270 -0.035 0.016 0.436 110 C N -0.244 119.011 119.300 -0.075 0.000 2.413 110 C HA -0.362 nan 4.460 nan 0.000 0.276 110 C C 1.704 176.645 174.990 -0.083 0.000 1.236 110 C CA 4.017 62.966 59.018 -0.115 0.000 1.735 110 C CB -2.020 25.649 27.740 -0.118 0.000 2.031 110 C HN 0.211 8.401 8.230 -0.066 0.000 0.474 111 K N -0.587 119.784 120.400 -0.048 0.000 2.044 111 K HA -0.492 nan 4.320 nan 0.000 0.210 111 K C 2.012 178.598 176.600 -0.022 0.000 1.049 111 K CA 3.659 59.929 56.287 -0.028 0.000 0.927 111 K CB -0.276 32.216 32.500 -0.012 0.000 0.713 111 K HN 0.321 8.546 8.250 -0.041 0.000 0.443 112 K N -1.435 118.952 120.400 -0.021 0.000 2.148 112 K HA -0.285 nan 4.320 nan 0.000 0.204 112 K C 2.747 179.342 176.600 -0.008 0.000 1.050 112 K CA 2.913 59.194 56.287 -0.010 0.000 0.942 112 K CB -0.147 32.348 32.500 -0.008 0.000 0.724 112 K HN -0.693 7.543 8.250 -0.024 0.000 0.446 113 L N 1.018 122.227 121.223 -0.024 0.000 2.056 113 L HA -0.285 nan 4.340 nan 0.000 0.207 113 L C 1.707 178.572 176.870 -0.008 0.000 1.078 113 L CA 3.228 58.058 54.840 -0.017 0.000 0.749 113 L CB -0.232 41.793 42.059 -0.058 0.000 0.901 113 L HN -0.064 8.063 8.230 -0.039 0.079 0.433 114 I N -1.844 118.709 120.570 -0.029 0.000 2.315 114 I HA -0.484 nan 4.170 nan 0.000 0.248 114 I C 2.603 178.734 176.117 0.024 0.000 1.117 114 I CA 2.769 64.064 61.300 -0.008 0.000 1.404 114 I CB -1.437 36.543 38.000 -0.034 0.000 1.071 114 I HN 0.038 8.216 8.210 -0.053 0.000 0.419 115 E N -0.203 120.006 120.200 0.015 0.000 2.110 115 E HA -0.367 nan 4.350 nan 0.000 0.193 115 E C 2.285 178.908 176.600 0.038 0.000 0.988 115 E CA 3.634 60.051 56.400 0.027 0.000 0.804 115 E CB -0.316 29.393 29.700 0.016 0.000 0.745 115 E HN -0.221 8.139 8.360 0.001 0.000 0.458 116 K N -0.379 120.039 120.400 0.030 0.000 2.002 116 K HA -0.310 nan 4.320 nan 0.000 0.209 116 K C 1.966 178.590 176.600 0.040 0.000 1.048 116 K CA 3.125 59.430 56.287 0.030 0.000 0.930 116 K CB 0.068 32.582 32.500 0.023 0.000 0.714 116 K HN -0.160 8.102 8.250 0.020 0.000 0.438 117 A N -1.250 121.601 122.820 0.052 0.000 1.940 117 A HA -0.244 nan 4.320 nan 0.000 0.219 117 A C 2.552 180.208 177.584 0.120 0.000 1.176 117 A CA 2.985 55.061 52.037 0.066 0.000 0.631 117 A CB -0.798 18.255 19.000 0.089 0.000 0.814 117 A HN -0.127 8.052 8.150 0.047 0.000 0.446 118 L N -3.532 117.795 121.223 0.173 0.000 2.109 118 L HA -0.319 nan 4.340 nan 0.000 0.207 118 L C 2.270 179.299 176.870 0.264 0.000 1.086 118 L CA 2.688 57.710 54.840 0.304 0.000 0.760 118 L CB -0.175 41.986 42.059 0.170 0.000 0.910 118 L HN -0.159 8.139 8.230 0.122 0.006 0.437 119 S N -1.664 114.110 115.700 0.124 0.000 2.414 119 S HA -0.208 nan 4.470 nan 0.000 0.227 119 S C 1.580 176.199 174.600 0.033 0.000 1.022 119 S CA 2.971 61.220 58.200 0.081 0.000 0.958 119 S CB -0.087 63.142 63.200 0.049 0.000 0.797 119 S HN -0.494 7.873 8.310 0.095 0.000 0.493 120 D N 1.013 121.409 120.400 -0.006 0.000 2.149 120 D HA -0.066 nan 4.640 nan 0.000 0.201 120 D C 1.287 177.495 176.300 -0.152 0.000 0.972 120 D CA 2.275 56.239 54.000 -0.060 0.000 0.835 120 D CB 0.210 40.977 40.800 -0.055 0.000 0.966 120 D HN -0.130 8.247 8.370 0.011 0.000 0.476 121 N N -3.298 115.217 118.700 -0.309 0.000 2.254 121 N HA 0.006 nan 4.740 nan 0.000 0.190 121 N C -0.714 174.236 175.510 -0.933 0.000 1.107 121 N CA 0.923 53.568 53.050 -0.674 0.000 0.869 121 N CB 1.779 39.708 38.487 -0.930 0.000 0.983 121 N HN -0.656 7.589 8.380 -0.226 0.000 0.487 122 F N 0.000 119.953 119.950 0.005 0.000 2.286 122 F HA 0.000 nan 4.527 nan 0.000 0.279 122 F CA 0.000 58.002 58.000 0.004 0.000 1.383 122 F CB 0.000 39.002 39.000 0.004 0.000 1.145 122 F HN 0.000 8.224 8.300 -0.126 0.000 0.574