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 1yoc_1_B DATA FIRST_RESID -1 DATA SEQUENCE AFMSQMMQMY QQVGPAQFSA MIGQFAPYFA SIAPQFVELR PGYAEVTFPK DATA SEQUENCE RREVLNHIGT VHAIALCNAA ELAAGTMTDA SIPAGHRWIP RGMTVEYLAK DATA SEQUENCE ATGDVRAVAD GSQIDWQATG NLVVPVVAYV DDKPVFRAEI TMYVSQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.663 177.584 0.131 0.000 1.274 -1 A CA 0.000 52.114 52.037 0.129 0.000 0.836 -1 A CB 0.000 19.135 19.000 0.225 0.000 0.831 0 F N 0.518 120.511 119.950 0.071 0.000 2.065 0 F HA -0.201 4.326 4.527 0.001 0.000 0.298 0 F C 2.328 178.165 175.800 0.062 0.000 1.112 0 F CA 3.149 61.179 58.000 0.050 0.000 1.212 0 F CB -0.077 38.949 39.000 0.044 0.000 0.975 0 F HN 0.558 nan 8.300 nan 0.000 0.476 1 M N 0.250 119.863 119.600 0.021 0.000 2.073 1 M HA -0.255 4.225 4.480 0.001 0.000 0.258 1 M C 2.455 178.683 176.300 -0.119 0.000 1.070 1 M CA 2.662 57.946 55.300 -0.026 0.000 1.103 1 M CB -0.455 32.314 32.600 0.282 0.000 1.321 1 M HN 0.396 nan 8.290 nan 0.000 0.405 2 S N -0.329 115.329 115.700 -0.071 0.000 2.383 2 S HA -0.189 4.282 4.470 0.001 0.000 0.227 2 S C 1.678 176.164 174.600 -0.190 0.000 1.026 2 S CA 1.355 59.461 58.200 -0.157 0.000 0.981 2 S CB -0.722 62.385 63.200 -0.155 0.000 0.818 2 S HN 0.677 nan 8.310 nan 0.000 0.472 3 Q N 0.136 119.833 119.800 -0.172 0.000 2.084 3 Q HA -0.011 4.330 4.340 0.001 0.000 0.202 3 Q C 2.328 178.215 176.000 -0.188 0.000 0.978 3 Q CA 1.492 57.197 55.803 -0.162 0.000 0.844 3 Q CB -0.305 28.361 28.738 -0.119 0.000 0.898 3 Q HN 0.475 nan 8.270 nan 0.000 0.426 4 M N -0.269 119.145 119.600 -0.310 0.000 2.067 4 M HA -0.135 4.346 4.480 0.001 0.000 0.260 4 M C 2.139 178.438 176.300 -0.003 0.000 1.069 4 M CA 1.392 56.562 55.300 -0.217 0.000 1.117 4 M CB -0.695 31.619 32.600 -0.477 0.000 1.334 4 M HN 0.320 nan 8.290 nan 0.000 0.407 5 M N 0.088 119.640 119.600 -0.080 0.000 2.080 5 M HA -0.218 4.263 4.480 0.001 0.000 0.260 5 M C 2.077 178.371 176.300 -0.010 0.000 1.068 5 M CA 1.798 57.111 55.300 0.021 0.000 1.109 5 M CB -1.569 30.826 32.600 -0.342 0.000 1.342 5 M HN 0.373 nan 8.290 nan 0.000 0.405 6 Q N -0.584 119.126 119.800 -0.151 0.000 2.046 6 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 6 Q C 2.166 178.134 176.000 -0.052 0.000 0.975 6 Q CA 1.551 57.272 55.803 -0.136 0.000 0.836 6 Q CB -0.303 28.340 28.738 -0.158 0.000 0.896 6 Q HN 0.513 nan 8.270 nan 0.000 0.428 7 M N -0.260 119.307 119.600 -0.056 0.000 2.082 7 M HA -0.258 4.222 4.480 0.001 0.000 0.258 7 M C 1.293 177.498 176.300 -0.159 0.000 1.069 7 M CA 1.795 57.016 55.300 -0.132 0.000 1.102 7 M CB -0.045 32.440 32.600 -0.190 0.000 1.336 7 M HN 0.204 nan 8.290 nan 0.000 0.404 8 Y N -0.238 120.095 120.300 0.054 0.000 2.475 8 Y HA -0.080 4.471 4.550 0.001 0.000 0.289 8 Y C 2.625 178.674 175.900 0.248 0.000 1.121 8 Y CA 1.282 59.475 58.100 0.155 0.000 1.257 8 Y CB -0.446 38.111 38.460 0.161 0.000 1.026 8 Y HN 0.423 nan 8.280 nan 0.000 0.555 9 Q N 0.351 120.343 119.800 0.320 0.000 2.124 9 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 9 Q C 1.662 177.690 176.000 0.047 0.000 0.977 9 Q CA 1.390 57.247 55.803 0.090 0.000 0.850 9 Q CB 0.059 28.758 28.738 -0.065 0.000 0.901 9 Q HN 0.429 nan 8.270 nan 0.000 0.429 10 Q N 0.039 119.850 119.800 0.019 0.000 2.224 10 Q HA -0.109 4.232 4.340 0.001 0.000 0.203 10 Q C 2.204 178.201 176.000 -0.006 0.000 0.970 10 Q CA 1.508 57.303 55.803 -0.013 0.000 0.865 10 Q CB -0.241 28.469 28.738 -0.046 0.000 0.922 10 Q HN 0.514 nan 8.270 nan 0.000 0.445 11 V N -3.003 116.917 119.914 0.009 0.000 2.446 11 V HA 0.368 4.489 4.120 0.001 0.000 0.244 11 V C 0.837 176.968 176.094 0.061 0.000 1.039 11 V CA 1.440 63.747 62.300 0.012 0.000 1.045 11 V CB 0.149 31.958 31.823 -0.024 0.000 0.681 11 V HN 0.237 nan 8.190 nan 0.000 0.459 12 G N -0.945 107.927 108.800 0.118 0.000 2.358 12 G HA2 0.348 4.309 3.960 0.001 0.000 0.301 12 G HA3 0.348 4.309 3.960 0.001 0.000 0.301 12 G C -2.612 172.393 174.900 0.175 0.000 1.539 12 G CA 0.060 45.230 45.100 0.115 0.000 0.893 12 G HN 0.064 nan 8.290 nan 0.000 0.636 13 P HA -0.058 nan 4.420 nan 0.000 0.215 13 P C 2.019 179.444 177.300 0.208 0.000 1.157 13 P CA 2.174 65.374 63.100 0.167 0.000 0.863 13 P CB 0.136 31.892 31.700 0.094 0.000 0.787 14 A N -0.160 122.749 122.820 0.147 0.000 1.933 14 A HA -0.220 4.101 4.320 0.001 0.000 0.218 14 A C 2.313 179.984 177.584 0.146 0.000 1.175 14 A CA 1.803 53.917 52.037 0.127 0.000 0.628 14 A CB -1.282 17.771 19.000 0.089 0.000 0.814 14 A HN 0.156 nan 8.150 nan 0.000 0.444 15 Q N -1.536 118.375 119.800 0.185 0.000 2.083 15 Q HA -0.017 4.324 4.340 0.001 0.000 0.198 15 Q C 1.769 177.912 176.000 0.239 0.000 0.969 15 Q CA 1.506 57.442 55.803 0.222 0.000 0.838 15 Q CB -0.483 28.422 28.738 0.280 0.000 0.900 15 Q HN 0.733 nan 8.270 nan 0.000 0.436 16 F N 0.656 120.709 119.950 0.170 0.000 2.134 16 F HA -0.212 4.316 4.527 0.001 0.000 0.299 16 F C 2.007 177.845 175.800 0.064 0.000 1.097 16 F CA 1.377 59.462 58.000 0.141 0.000 1.264 16 F CB -0.192 38.901 39.000 0.155 0.000 1.001 16 F HN -0.069 nan 8.300 nan 0.000 0.479 17 S N 0.352 116.161 115.700 0.181 0.000 2.368 17 S HA -0.181 4.290 4.470 0.001 0.000 0.225 17 S C 2.259 176.827 174.600 -0.054 0.000 1.030 17 S CA 1.109 59.352 58.200 0.071 0.000 0.999 17 S CB -0.786 62.491 63.200 0.129 0.000 0.844 17 S HN 0.542 nan 8.310 nan 0.000 0.459 18 A N 1.426 124.225 122.820 -0.034 0.000 1.929 18 A HA 0.041 4.362 4.320 0.001 0.000 0.216 18 A C 2.057 179.570 177.584 -0.119 0.000 1.176 18 A CA 1.235 53.240 52.037 -0.052 0.000 0.628 18 A CB -0.501 18.499 19.000 -0.000 0.000 0.816 18 A HN 0.454 nan 8.150 nan 0.000 0.444 19 M N -0.179 119.280 119.600 -0.233 0.000 2.099 19 M HA -0.051 4.430 4.480 0.001 0.000 0.262 19 M C 2.007 178.187 176.300 -0.201 0.000 1.067 19 M CA 1.749 56.858 55.300 -0.319 0.000 1.124 19 M CB -0.652 31.356 32.600 -0.986 0.000 1.353 19 M HN 0.444 nan 8.290 nan 0.000 0.410 20 I N 0.259 120.605 120.570 -0.374 0.000 2.394 20 I HA -0.166 4.005 4.170 0.001 0.000 0.251 20 I C 2.177 178.250 176.117 -0.073 0.000 1.136 20 I CA 1.287 62.450 61.300 -0.228 0.000 1.425 20 I CB -0.529 37.253 38.000 -0.364 0.000 1.079 20 I HN 0.419 nan 8.210 nan 0.000 0.425 21 G N -0.232 108.509 108.800 -0.099 0.000 2.432 21 G HA2 -0.338 3.623 3.960 0.001 0.000 0.219 21 G HA3 -0.338 3.623 3.960 0.001 0.000 0.219 21 G C 1.503 176.329 174.900 -0.123 0.000 1.135 21 G CA 0.993 46.045 45.100 -0.079 0.000 0.767 21 G HN 0.399 nan 8.290 nan 0.000 0.550 22 Q N -0.817 118.862 119.800 -0.201 0.000 2.259 22 Q HA 0.207 4.548 4.340 0.001 0.000 0.201 22 Q C 1.632 177.300 176.000 -0.553 0.000 0.938 22 Q CA 0.784 56.319 55.803 -0.447 0.000 0.872 22 Q CB -0.136 28.184 28.738 -0.698 0.000 0.971 22 Q HN 0.441 nan 8.270 nan 0.000 0.494 23 F N -0.601 119.318 119.950 -0.051 0.000 2.721 23 F HA 0.497 5.024 4.527 0.001 0.000 0.301 23 F C 0.391 176.229 175.800 0.064 0.000 1.096 23 F CA 0.242 58.247 58.000 0.009 0.000 1.308 23 F CB 0.973 39.971 39.000 -0.003 0.000 1.086 23 F HN 0.070 nan 8.300 nan 0.000 0.587 24 A N -0.474 122.458 122.820 0.186 0.000 3.422 24 A HA 0.442 4.763 4.320 0.001 0.000 0.271 24 A C -2.010 175.653 177.584 0.131 0.000 1.104 24 A CA -0.834 51.332 52.037 0.214 0.000 0.899 24 A CB -0.292 18.968 19.000 0.434 0.000 1.309 24 A HN -0.012 nan 8.150 nan 0.000 0.580 25 P HA -0.291 nan 4.420 nan 0.000 0.219 25 P C 1.249 178.567 177.300 0.030 0.000 1.161 25 P CA 1.608 64.719 63.100 0.018 0.000 0.909 25 P CB -0.006 31.692 31.700 -0.003 0.000 0.793 26 Y N -1.364 118.853 120.300 -0.138 0.000 2.403 26 Y HA -0.167 4.384 4.550 0.001 0.000 0.291 26 Y C 1.942 177.762 175.900 -0.133 0.000 1.143 26 Y CA 1.060 59.056 58.100 -0.174 0.000 1.257 26 Y CB -0.973 37.341 38.460 -0.243 0.000 0.984 26 Y HN -0.152 nan 8.280 nan 0.000 0.550 27 F N -0.625 119.277 119.950 -0.080 0.000 2.269 27 F HA -0.115 4.412 4.527 0.001 0.000 0.301 27 F C 2.486 178.167 175.800 -0.199 0.000 1.082 27 F CA 0.864 58.779 58.000 -0.143 0.000 1.360 27 F CB -1.180 37.812 39.000 -0.014 0.000 1.041 27 F HN 0.093 nan 8.300 nan 0.000 0.512 28 A N -0.186 122.638 122.820 0.007 0.000 2.070 28 A HA -0.175 4.146 4.320 0.001 0.000 0.220 28 A C 2.340 179.846 177.584 -0.131 0.000 1.159 28 A CA 1.610 53.621 52.037 -0.044 0.000 0.656 28 A CB -1.079 17.898 19.000 -0.040 0.000 0.800 28 A HN 0.400 nan 8.150 nan 0.000 0.453 29 S N 0.453 115.983 115.700 -0.283 0.000 2.442 29 S HA -0.128 4.343 4.470 0.001 0.000 0.236 29 S C 1.505 175.929 174.600 -0.293 0.000 1.007 29 S CA 1.295 59.288 58.200 -0.346 0.000 0.965 29 S CB -0.762 62.036 63.200 -0.671 0.000 0.773 29 S HN 0.956 nan 8.310 nan 0.000 0.504 30 I N -2.988 117.399 120.570 -0.305 0.000 4.082 30 I HA 0.666 4.837 4.170 0.001 0.000 0.337 30 I C 0.804 176.840 176.117 -0.135 0.000 1.352 30 I CA -0.187 60.902 61.300 -0.352 0.000 1.097 30 I CB -0.231 37.271 38.000 -0.831 0.000 1.048 30 I HN 0.221 nan 8.210 nan 0.000 0.393 31 A N 2.188 124.978 122.820 -0.050 0.000 2.466 31 A HA -0.138 4.183 4.320 0.001 0.000 0.295 31 A C -2.216 175.435 177.584 0.113 0.000 1.465 31 A CA 0.431 52.499 52.037 0.052 0.000 0.744 31 A CB -2.138 16.899 19.000 0.062 0.000 1.098 31 A HN 0.551 nan 8.150 nan 0.000 0.402 32 P HA 0.525 nan 4.420 nan 0.000 0.278 32 P C -0.460 176.919 177.300 0.131 0.000 1.266 32 P CA 0.018 63.181 63.100 0.106 0.000 0.807 32 P CB 0.928 32.618 31.700 -0.016 0.000 1.094 33 Q N -0.036 119.706 119.800 -0.098 0.000 2.416 33 Q HA 0.450 4.791 4.340 0.001 0.000 0.281 33 Q C -1.091 174.638 176.000 -0.451 0.000 1.067 33 Q CA -0.535 55.057 55.803 -0.352 0.000 0.809 33 Q CB 1.819 30.447 28.738 -0.183 0.000 1.418 33 Q HN 0.406 nan 8.270 nan 0.000 0.411 34 F N 0.217 119.813 119.950 -0.589 0.000 2.404 34 F HA 0.227 4.755 4.527 0.001 0.000 0.339 34 F C 1.365 177.035 175.800 -0.217 0.000 1.105 34 F CA -0.222 57.583 58.000 -0.325 0.000 1.087 34 F CB 1.249 40.062 39.000 -0.313 0.000 1.143 34 F HN 0.289 nan 8.300 nan 0.000 0.491 35 V N 0.869 120.806 119.914 0.040 0.000 2.575 35 V HA 0.054 4.175 4.120 0.001 0.000 0.242 35 V C 0.137 176.291 176.094 0.100 0.000 1.045 35 V CA 0.867 63.191 62.300 0.040 0.000 1.065 35 V CB 0.070 31.914 31.823 0.035 0.000 0.717 35 V HN 0.732 nan 8.190 nan 0.000 0.467 36 E N -0.445 119.863 120.200 0.180 0.000 2.372 36 E HA 0.559 4.910 4.350 0.001 0.000 0.279 36 E C -2.170 174.560 176.600 0.216 0.000 0.946 36 E CA -0.621 55.899 56.400 0.199 0.000 0.769 36 E CB 2.401 32.283 29.700 0.304 0.000 1.230 36 E HN 0.076 nan 8.360 nan 0.000 0.442 37 L N 4.327 125.606 121.223 0.093 0.000 2.562 37 L HA 0.593 4.934 4.340 0.001 0.000 0.266 37 L C -1.656 175.190 176.870 -0.041 0.000 0.949 37 L CA -0.029 54.801 54.840 -0.015 0.000 0.879 37 L CB 1.370 43.249 42.059 -0.301 0.000 1.278 37 L HN 0.728 nan 8.230 nan 0.000 0.404 38 R N 2.967 123.454 120.500 -0.022 0.000 2.728 38 R HA 0.701 5.042 4.340 0.001 0.000 0.274 38 R C -3.026 173.214 176.300 -0.100 0.000 1.030 38 R CA -1.929 54.139 56.100 -0.053 0.000 0.876 38 R CB 0.711 31.010 30.300 -0.002 0.000 1.259 38 R HN 0.290 nan 8.270 nan 0.000 0.468 39 P HA 0.064 nan 4.420 nan 0.000 0.264 39 P C 0.497 177.686 177.300 -0.184 0.000 1.193 39 P CA 1.831 64.774 63.100 -0.261 0.000 0.763 39 P CB 0.669 32.244 31.700 -0.209 0.000 0.810 40 G N 1.296 109.911 108.800 -0.309 0.000 2.179 40 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 40 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 40 G C -0.337 174.692 174.900 0.214 0.000 0.977 40 G CA 0.168 45.303 45.100 0.060 0.000 0.641 40 G HN 0.602 nan 8.290 nan 0.000 0.533 41 Y N -0.022 120.265 120.300 -0.022 0.000 2.436 41 Y HA 0.588 5.139 4.550 0.001 0.000 0.327 41 Y C -0.698 175.218 175.900 0.027 0.000 1.138 41 Y CA -0.176 57.941 58.100 0.029 0.000 1.042 41 Y CB 1.429 39.905 38.460 0.027 0.000 1.302 41 Y HN 0.946 nan 8.280 nan 0.000 0.439 42 A N 4.829 127.274 122.820 -0.625 0.000 2.486 42 A HA 0.725 5.046 4.320 0.001 0.000 0.300 42 A C -1.663 175.620 177.584 -0.501 0.000 1.048 42 A CA -0.687 51.161 52.037 -0.314 0.000 0.696 42 A CB 1.900 20.886 19.000 -0.023 0.000 1.278 42 A HN 0.695 nan 8.150 nan 0.000 0.405 43 E N 1.076 121.163 120.200 -0.188 0.000 2.278 43 E HA 0.567 4.918 4.350 0.001 0.000 0.272 43 E C -1.350 175.174 176.600 -0.126 0.000 0.890 43 E CA -0.624 55.694 56.400 -0.138 0.000 0.770 43 E CB 1.963 31.679 29.700 0.027 0.000 1.212 43 E HN 0.996 nan 8.360 nan 0.000 0.415 44 V N 0.845 120.632 119.914 -0.212 0.000 3.001 44 V HA 0.855 4.976 4.120 0.001 0.000 0.314 44 V C -0.433 175.577 176.094 -0.140 0.000 1.099 44 V CA -0.358 61.739 62.300 -0.338 0.000 0.989 44 V CB 1.604 33.092 31.823 -0.559 0.000 1.040 44 V HN 0.744 nan 8.190 nan 0.000 0.434 45 T N 0.731 115.215 114.554 -0.117 0.000 2.906 45 T HA 0.899 5.250 4.350 0.001 0.000 0.295 45 T C -0.899 173.845 174.700 0.074 0.000 1.061 45 T CA -0.507 61.565 62.100 -0.045 0.000 1.000 45 T CB 1.848 70.677 68.868 -0.065 0.000 1.103 45 T HN 1.880 nan 8.240 nan 0.000 0.486 46 F N -0.664 119.241 119.950 -0.075 0.000 2.619 46 F HA 0.833 5.361 4.527 0.001 0.000 0.308 46 F C -3.227 172.551 175.800 -0.037 0.000 1.097 46 F CA -2.575 55.390 58.000 -0.057 0.000 0.953 46 F CB 1.289 40.253 39.000 -0.061 0.000 1.287 46 F HN 0.477 nan 8.300 nan 0.000 0.446 47 P HA 0.204 nan 4.420 nan 0.000 0.282 47 P C -1.432 175.893 177.300 0.042 0.000 1.249 47 P CA -0.519 62.589 63.100 0.012 0.000 0.806 47 P CB 2.030 33.757 31.700 0.046 0.000 0.984 48 K N 3.419 123.793 120.400 -0.044 0.000 2.368 48 K HA 0.227 4.548 4.320 0.001 0.000 0.282 48 K C 0.209 176.829 176.600 0.033 0.000 1.035 48 K CA -0.279 56.006 56.287 -0.004 0.000 0.973 48 K CB 0.384 32.859 32.500 -0.042 0.000 0.957 48 K HN 0.578 nan 8.250 nan 0.000 0.474 49 R N 2.206 122.740 120.500 0.057 0.000 2.712 49 R HA 0.206 4.547 4.340 0.001 0.000 0.272 49 R C 0.348 176.673 176.300 0.041 0.000 1.032 49 R CA -1.150 54.976 56.100 0.043 0.000 0.874 49 R CB 0.406 30.734 30.300 0.047 0.000 1.256 49 R HN 0.575 nan 8.270 nan 0.000 0.468 50 R N 0.761 121.279 120.500 0.029 0.000 2.119 50 R HA -0.227 4.114 4.340 0.001 0.000 0.246 50 R C 0.767 177.084 176.300 0.027 0.000 1.146 50 R CA 2.635 58.751 56.100 0.027 0.000 0.962 50 R CB -0.201 30.111 30.300 0.020 0.000 0.863 50 R HN 0.734 nan 8.270 nan 0.000 0.442 51 E N -0.401 119.811 120.200 0.020 0.000 2.267 51 E HA -0.143 4.207 4.350 0.001 0.000 0.197 51 E C 1.402 177.998 176.600 -0.006 0.000 0.998 51 E CA 1.413 57.815 56.400 0.003 0.000 0.830 51 E CB 0.138 29.832 29.700 -0.009 0.000 0.751 51 E HN 0.431 nan 8.360 nan 0.000 0.491 52 V N -1.858 118.073 119.914 0.029 0.000 3.271 52 V HA 0.294 4.415 4.120 0.001 0.000 0.327 52 V C 0.320 176.473 176.094 0.098 0.000 1.389 52 V CA -0.345 61.981 62.300 0.043 0.000 1.156 52 V CB -0.677 31.220 31.823 0.124 0.000 1.103 52 V HN -0.023 nan 8.190 nan 0.000 0.453 53 L N 2.204 123.477 121.223 0.084 0.000 2.416 53 L HA 0.551 4.892 4.340 0.001 0.000 0.262 53 L C 0.504 177.482 176.870 0.179 0.000 1.093 53 L CA -0.479 54.423 54.840 0.103 0.000 0.801 53 L CB 1.040 43.134 42.059 0.058 0.000 1.191 53 L HN 0.492 nan 8.230 nan 0.000 0.459 54 N N -1.301 117.477 118.700 0.131 0.000 2.643 54 N HA 0.107 4.848 4.740 0.001 0.000 0.305 54 N C 0.607 176.138 175.510 0.035 0.000 1.283 54 N CA -0.585 52.538 53.050 0.121 0.000 0.946 54 N CB -0.012 38.379 38.487 -0.161 0.000 1.149 54 N HN 0.624 nan 8.380 nan 0.000 0.600 55 H N -1.056 118.020 119.070 0.010 0.000 2.559 55 H HA 0.084 4.641 4.556 0.001 0.000 0.273 55 H C 0.952 176.278 175.328 -0.004 0.000 1.000 55 H CA 0.755 56.806 56.048 0.006 0.000 1.195 55 H CB -0.379 29.384 29.762 0.000 0.000 1.368 55 H HN 0.691 nan 8.280 nan 0.000 0.592 56 I N -3.280 117.065 120.570 -0.375 0.000 3.914 56 I HA 0.504 4.675 4.170 0.001 0.000 0.333 56 I C 1.145 177.193 176.117 -0.115 0.000 1.449 56 I CA -0.052 61.117 61.300 -0.218 0.000 1.135 56 I CB 0.396 38.238 38.000 -0.262 0.000 1.073 56 I HN 0.140 nan 8.210 nan 0.000 0.401 57 G N 2.188 110.942 108.800 -0.077 0.000 2.198 57 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 57 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 57 G C 0.228 175.106 174.900 -0.035 0.000 1.025 57 G CA 0.728 45.808 45.100 -0.034 0.000 0.769 57 G HN 0.791 nan 8.290 nan 0.000 0.507 58 T N -3.594 110.925 114.554 -0.057 0.000 2.938 58 T HA 0.715 5.066 4.350 0.001 0.000 0.285 58 T C 0.346 175.038 174.700 -0.012 0.000 1.028 58 T CA -0.380 61.694 62.100 -0.044 0.000 1.005 58 T CB 2.208 71.036 68.868 -0.066 0.000 1.157 58 T HN 0.774 nan 8.240 nan 0.000 0.550 59 V N 1.902 121.819 119.914 0.004 0.000 2.585 59 V HA 0.128 4.249 4.120 0.001 0.000 0.296 59 V C 0.706 176.847 176.094 0.079 0.000 1.035 59 V CA -0.258 62.084 62.300 0.071 0.000 1.084 59 V CB -0.548 31.315 31.823 0.068 0.000 0.953 59 V HN 0.988 nan 8.190 nan 0.000 0.483 60 H N 3.824 122.901 119.070 0.011 0.000 2.928 60 H HA 0.249 4.806 4.556 0.002 0.000 0.338 60 H C 1.243 176.542 175.328 -0.048 0.000 1.047 60 H CA 0.454 56.487 56.048 -0.026 0.000 1.435 60 H CB 1.202 30.962 29.762 -0.002 0.000 1.428 60 H HN 0.826 nan 8.280 nan 0.000 0.590 61 A N 5.681 128.408 122.820 -0.155 0.000 1.927 61 A HA -0.219 4.102 4.320 0.001 0.000 0.220 61 A C 2.040 179.721 177.584 0.161 0.000 1.185 61 A CA 1.766 53.720 52.037 -0.137 0.000 0.639 61 A CB -0.388 18.252 19.000 -0.599 0.000 0.820 61 A HN 0.749 nan 8.150 nan 0.000 0.451 62 I N -0.575 120.240 120.570 0.409 0.000 2.761 62 I HA -0.092 4.078 4.170 0.001 0.000 0.261 62 I C 2.761 178.943 176.117 0.108 0.000 1.198 62 I CA 1.082 62.553 61.300 0.286 0.000 1.482 62 I CB -1.633 36.541 38.000 0.291 0.000 1.100 62 I HN 0.352 nan 8.210 nan 0.000 0.445 63 A N 1.273 124.129 122.820 0.061 0.000 1.930 63 A HA -0.105 4.216 4.320 0.001 0.000 0.217 63 A C 2.372 179.853 177.584 -0.172 0.000 1.175 63 A CA 1.077 53.028 52.037 -0.143 0.000 0.627 63 A CB -0.638 18.309 19.000 -0.089 0.000 0.815 63 A HN 0.378 nan 8.150 nan 0.000 0.443 64 L N -0.923 120.261 121.223 -0.064 0.000 2.056 64 L HA -0.225 4.115 4.340 0.001 0.000 0.207 64 L C 2.669 179.300 176.870 -0.398 0.000 1.078 64 L CA 1.163 55.827 54.840 -0.293 0.000 0.749 64 L CB -0.807 40.791 42.059 -0.768 0.000 0.901 64 L HN 0.452 nan 8.230 nan 0.000 0.433 65 C N -0.445 118.754 119.300 -0.168 0.000 2.429 65 C HA -0.169 4.292 4.460 0.001 0.000 0.277 65 C C 2.615 177.689 174.990 0.141 0.000 1.262 65 C CA 1.150 60.256 59.018 0.147 0.000 1.733 65 C CB -1.333 26.568 27.740 0.268 0.000 2.010 65 C HN 0.574 nan 8.230 nan 0.000 0.483 66 N N 0.595 119.334 118.700 0.065 0.000 2.120 66 N HA -0.151 4.590 4.740 0.001 0.000 0.188 66 N C 1.801 177.385 175.510 0.123 0.000 1.024 66 N CA 1.225 54.346 53.050 0.120 0.000 0.852 66 N CB -0.121 38.349 38.487 -0.029 0.000 1.003 66 N HN 0.509 nan 8.380 nan 0.000 0.424 67 A N 0.811 123.606 122.820 -0.041 0.000 1.933 67 A HA -0.021 4.300 4.320 0.001 0.000 0.218 67 A C 2.276 179.887 177.584 0.045 0.000 1.175 67 A CA 1.643 53.667 52.037 -0.022 0.000 0.628 67 A CB -0.778 18.314 19.000 0.154 0.000 0.814 67 A HN 0.444 nan 8.150 nan 0.000 0.444 68 A N -0.174 122.725 122.820 0.132 0.000 1.902 68 A HA -0.143 4.178 4.320 0.001 0.000 0.217 68 A C 1.972 179.665 177.584 0.183 0.000 1.181 68 A CA 2.054 54.213 52.037 0.204 0.000 0.623 68 A CB -0.502 18.729 19.000 0.385 0.000 0.818 68 A HN 0.587 nan 8.150 nan 0.000 0.443 69 E N -0.330 120.014 120.200 0.240 0.000 2.077 69 E HA -0.183 4.168 4.350 0.001 0.000 0.193 69 E C 1.779 178.548 176.600 0.282 0.000 0.989 69 E CA 1.372 57.959 56.400 0.311 0.000 0.800 69 E CB -0.340 29.609 29.700 0.416 0.000 0.746 69 E HN 0.429 nan 8.360 nan 0.000 0.452 70 L N 0.204 121.494 121.223 0.111 0.000 2.027 70 L HA -0.001 4.340 4.340 0.001 0.000 0.206 70 L C 2.204 179.022 176.870 -0.087 0.000 1.074 70 L CA 2.268 56.920 54.840 -0.314 0.000 0.745 70 L CB -0.958 40.645 42.059 -0.759 0.000 0.898 70 L HN 0.203 nan 8.230 nan 0.000 0.433 71 A N -0.526 122.248 122.820 -0.076 0.000 1.873 71 A HA -0.029 4.292 4.320 0.001 0.000 0.215 71 A C 2.429 180.027 177.584 0.023 0.000 1.186 71 A CA 1.740 53.761 52.037 -0.026 0.000 0.616 71 A CB -1.200 17.762 19.000 -0.064 0.000 0.823 71 A HN 0.564 nan 8.150 nan 0.000 0.442 72 A N -0.558 122.291 122.820 0.047 0.000 1.898 72 A HA 0.173 4.493 4.320 0.001 0.000 0.216 72 A C 2.395 179.952 177.584 -0.045 0.000 1.181 72 A CA 1.871 53.935 52.037 0.044 0.000 0.620 72 A CB -1.327 17.732 19.000 0.099 0.000 0.819 72 A HN 0.688 nan 8.150 nan 0.000 0.442 73 G N -1.165 107.632 108.800 -0.005 0.000 2.402 73 G HA2 -0.106 3.855 3.960 0.001 0.000 0.216 73 G HA3 -0.106 3.855 3.960 0.001 0.000 0.216 73 G C 1.571 176.256 174.900 -0.359 0.000 1.162 73 G CA 1.610 46.593 45.100 -0.195 0.000 0.777 73 G HN 0.422 nan 8.290 nan 0.000 0.539 74 T N 0.940 115.457 114.554 -0.061 0.000 2.777 74 T HA -0.125 4.226 4.350 0.001 0.000 0.266 74 T C 2.274 176.848 174.700 -0.211 0.000 1.040 74 T CA 1.390 63.455 62.100 -0.059 0.000 1.141 74 T CB -0.208 68.728 68.868 0.112 0.000 0.868 74 T HN 0.265 nan 8.240 nan 0.000 0.444 75 M N 0.971 120.460 119.600 -0.186 0.000 2.108 75 M HA -0.168 4.313 4.480 0.001 0.000 0.261 75 M C 2.200 178.175 176.300 -0.543 0.000 1.066 75 M CA 1.590 56.716 55.300 -0.290 0.000 1.107 75 M CB -0.515 31.982 32.600 -0.172 0.000 1.356 75 M HN 0.146 nan 8.290 nan 0.000 0.406 76 T N 0.136 114.362 114.554 -0.546 0.000 2.684 76 T HA -0.215 4.136 4.350 0.001 0.000 0.267 76 T C 1.295 175.538 174.700 -0.762 0.000 1.036 76 T CA 1.981 63.684 62.100 -0.662 0.000 1.148 76 T CB -0.565 67.889 68.868 -0.690 0.000 0.863 76 T HN 0.555 nan 8.240 nan 0.000 0.436 77 D N 0.919 120.822 120.400 -0.829 0.000 2.149 77 D HA -0.036 4.604 4.640 0.001 0.000 0.198 77 D C 2.070 178.249 176.300 -0.200 0.000 0.990 77 D CA 1.126 54.935 54.000 -0.319 0.000 0.839 77 D CB -0.213 40.611 40.800 0.041 0.000 0.948 77 D HN 0.384 nan 8.370 nan 0.000 0.460 78 A N -0.875 121.764 122.820 -0.301 0.000 2.119 78 A HA 0.052 4.372 4.320 0.001 0.000 0.216 78 A C 2.147 179.519 177.584 -0.353 0.000 1.152 78 A CA 1.170 53.045 52.037 -0.271 0.000 0.708 78 A CB 0.067 18.905 19.000 -0.269 0.000 0.805 78 A HN 0.209 nan 8.150 nan 0.000 0.460 79 S N -0.516 114.847 115.700 -0.561 0.000 2.499 79 S HA 0.235 4.706 4.470 0.001 0.000 0.225 79 S C 0.893 175.271 174.600 -0.369 0.000 1.050 79 S CA 0.125 57.880 58.200 -0.742 0.000 0.928 79 S CB -0.320 61.745 63.200 -1.892 0.000 0.803 79 S HN 0.677 nan 8.310 nan 0.000 0.506 80 I N 0.775 121.243 120.570 -0.171 0.000 2.945 80 I HA 0.416 4.587 4.170 0.001 0.000 0.292 80 I C -2.931 173.177 176.117 -0.015 0.000 1.093 80 I CA -2.489 58.854 61.300 0.072 0.000 1.336 80 I CB -0.246 37.889 38.000 0.224 0.000 1.435 80 I HN -0.180 nan 8.210 nan 0.000 0.593 81 P HA 0.052 nan 4.420 nan 0.000 0.267 81 P C 0.292 177.540 177.300 -0.087 0.000 1.200 81 P CA 0.003 62.990 63.100 -0.188 0.000 0.772 81 P CB 0.915 32.327 31.700 -0.479 0.000 0.855 82 A N 3.309 126.106 122.820 -0.039 0.000 2.024 82 A HA -0.102 4.218 4.320 0.001 0.000 0.220 82 A C 2.094 179.714 177.584 0.061 0.000 1.164 82 A CA 2.014 54.066 52.037 0.025 0.000 0.643 82 A CB -1.507 17.503 19.000 0.018 0.000 0.806 82 A HN 0.664 nan 8.150 nan 0.000 0.451 83 G N -1.953 106.869 108.800 0.037 0.000 2.920 83 G HA2 0.220 4.181 3.960 0.001 0.000 0.208 83 G HA3 0.220 4.181 3.960 0.001 0.000 0.208 83 G C 0.391 175.472 174.900 0.301 0.000 1.159 83 G CA 0.017 45.191 45.100 0.123 0.000 0.784 83 G HN 0.546 nan 8.290 nan 0.000 0.535 84 H N -0.415 118.706 119.070 0.084 0.000 2.595 84 H HA 0.674 5.231 4.556 0.001 0.000 0.346 84 H C 0.409 175.821 175.328 0.139 0.000 1.181 84 H CA -0.921 55.186 56.048 0.097 0.000 1.242 84 H CB 1.284 31.109 29.762 0.105 0.000 1.652 84 H HN 0.327 nan 8.280 nan 0.000 0.548 85 R N 1.010 121.652 120.500 0.237 0.000 2.854 85 R HA 0.523 4.863 4.340 0.001 0.000 0.271 85 R C -1.353 175.108 176.300 0.268 0.000 0.994 85 R CA -0.950 55.274 56.100 0.206 0.000 0.945 85 R CB 2.346 32.693 30.300 0.079 0.000 1.194 85 R HN 0.662 nan 8.270 nan 0.000 0.476 86 W N 1.571 122.937 121.300 0.110 0.000 3.033 86 W HA 0.725 5.386 4.660 0.001 0.000 0.336 86 W C -1.935 174.667 176.519 0.138 0.000 1.173 86 W CA -1.495 55.922 57.345 0.120 0.000 1.185 86 W CB 0.838 30.383 29.460 0.142 0.000 1.425 86 W HN 0.512 nan 8.180 nan 0.000 0.536 87 I N 3.233 123.974 120.570 0.285 0.000 2.610 87 I HA 0.470 4.641 4.170 0.001 0.000 0.289 87 I C -2.740 173.560 176.117 0.305 0.000 1.163 87 I CA -3.106 58.272 61.300 0.130 0.000 1.044 87 I CB 2.368 40.407 38.000 0.064 0.000 1.251 87 I HN 0.077 nan 8.210 nan 0.000 0.424 88 P HA 0.412 nan 4.420 nan 0.000 0.271 88 P C -0.224 177.188 177.300 0.187 0.000 1.216 88 P CA -0.238 63.037 63.100 0.292 0.000 0.771 88 P CB 0.680 32.556 31.700 0.294 0.000 0.864 89 R N 1.523 122.124 120.500 0.169 0.000 2.453 89 R HA 0.389 4.730 4.340 0.001 0.000 0.233 89 R C 0.773 177.124 176.300 0.085 0.000 0.895 89 R CA 0.173 56.337 56.100 0.108 0.000 1.028 89 R CB 0.886 31.246 30.300 0.100 0.000 1.255 89 R HN 0.652 nan 8.270 nan 0.000 0.571 90 G N 0.365 109.224 108.800 0.099 0.000 2.646 90 G HA2 0.575 4.536 3.960 0.001 0.000 0.291 90 G HA3 0.575 4.536 3.960 0.001 0.000 0.291 90 G C -1.698 173.252 174.900 0.082 0.000 1.445 90 G CA -0.488 44.657 45.100 0.075 0.000 0.814 90 G HN -0.014 nan 8.290 nan 0.000 0.495 91 M N 0.752 120.391 119.600 0.065 0.000 2.365 91 M HA 0.600 5.081 4.480 0.001 0.000 0.288 91 M C -1.687 174.627 176.300 0.023 0.000 1.152 91 M CA -0.369 54.967 55.300 0.060 0.000 0.948 91 M CB 2.237 34.896 32.600 0.098 0.000 1.729 91 M HN 0.514 nan 8.290 nan 0.000 0.487 92 T N 4.168 118.712 114.554 -0.017 0.000 2.824 92 T HA 0.716 5.067 4.350 0.001 0.000 0.282 92 T C -0.928 173.682 174.700 -0.150 0.000 0.993 92 T CA -0.587 61.473 62.100 -0.067 0.000 0.967 92 T CB 1.603 70.429 68.868 -0.070 0.000 0.960 92 T HN 0.630 nan 8.240 nan 0.000 0.441 93 V N 0.704 120.484 119.914 -0.224 0.000 3.001 93 V HA 0.822 4.943 4.120 0.001 0.000 0.314 93 V C -1.016 174.736 176.094 -0.569 0.000 1.099 93 V CA -1.015 61.011 62.300 -0.458 0.000 0.989 93 V CB 2.310 33.891 31.823 -0.403 0.000 1.040 93 V HN 0.853 nan 8.190 nan 0.000 0.434 94 E N 1.394 121.181 120.200 -0.688 0.000 2.272 94 E HA 0.508 4.859 4.350 0.001 0.000 0.269 94 E C -2.049 174.268 176.600 -0.472 0.000 0.877 94 E CA -0.617 55.464 56.400 -0.532 0.000 0.755 94 E CB 2.516 32.041 29.700 -0.292 0.000 1.192 94 E HN 0.771 nan 8.360 nan 0.000 0.422 95 Y N 2.913 123.224 120.300 0.019 0.000 2.454 95 Y HA 0.176 4.727 4.550 0.001 0.000 0.345 95 Y C 1.024 176.951 175.900 0.045 0.000 0.970 95 Y CA -0.381 57.779 58.100 0.100 0.000 1.204 95 Y CB 0.354 38.880 38.460 0.109 0.000 1.122 95 Y HN 0.478 nan 8.280 nan 0.000 0.514 96 L N 1.893 123.221 121.223 0.174 0.000 2.202 96 L HA 0.374 4.714 4.340 0.001 0.000 0.205 96 L C 0.974 177.893 176.870 0.082 0.000 1.083 96 L CA 0.496 55.387 54.840 0.084 0.000 0.790 96 L CB -0.033 42.045 42.059 0.032 0.000 0.942 96 L HN 0.637 nan 8.230 nan 0.000 0.452 97 A N -0.902 121.977 122.820 0.099 0.000 2.610 97 A HA 0.574 4.895 4.320 0.001 0.000 0.291 97 A C -1.202 176.415 177.584 0.054 0.000 1.086 97 A CA -0.805 51.269 52.037 0.061 0.000 0.677 97 A CB 1.177 20.203 19.000 0.042 0.000 1.278 97 A HN -0.199 nan 8.150 nan 0.000 0.414 98 K N 0.637 121.049 120.400 0.019 0.000 2.382 98 K HA 0.518 4.839 4.320 0.001 0.000 0.275 98 K C 0.138 176.737 176.600 -0.002 0.000 1.009 98 K CA 0.248 56.531 56.287 -0.007 0.000 0.970 98 K CB 0.683 33.166 32.500 -0.028 0.000 0.934 98 K HN 0.964 nan 8.250 nan 0.000 0.479 99 A N 1.937 124.748 122.820 -0.014 0.000 2.341 99 A HA 0.260 4.580 4.320 0.001 0.000 0.326 99 A C 0.669 178.231 177.584 -0.036 0.000 1.402 99 A CA -0.538 51.485 52.037 -0.023 0.000 0.957 99 A CB -0.335 18.646 19.000 -0.031 0.000 1.151 99 A HN 0.681 nan 8.150 nan 0.000 0.533 100 T N -0.540 113.994 114.554 -0.033 0.000 3.186 100 T HA 0.535 4.886 4.350 0.001 0.000 0.257 100 T C 0.651 175.327 174.700 -0.040 0.000 1.029 100 T CA 0.378 62.458 62.100 -0.033 0.000 0.916 100 T CB -0.105 68.750 68.868 -0.023 0.000 1.041 100 T HN 1.275 nan 8.240 nan 0.000 0.562 101 G N -0.023 108.739 108.800 -0.063 0.000 2.561 101 G HA2 0.466 4.426 3.960 0.001 0.000 0.310 101 G HA3 0.466 4.426 3.960 0.001 0.000 0.310 101 G C -2.018 172.800 174.900 -0.137 0.000 1.292 101 G CA -0.899 44.156 45.100 -0.075 0.000 0.811 101 G HN 0.144 nan 8.290 nan 0.000 0.482 102 D N 0.136 120.451 120.400 -0.141 0.000 2.472 102 D HA 0.340 4.981 4.640 0.001 0.000 0.237 102 D C 0.370 176.501 176.300 -0.282 0.000 1.141 102 D CA 0.363 54.228 54.000 -0.224 0.000 0.875 102 D CB 1.713 42.425 40.800 -0.147 0.000 1.192 102 D HN 0.164 nan 8.370 nan 0.000 0.450 103 V N 2.662 122.265 119.914 -0.518 0.000 2.532 103 V HA 0.413 4.534 4.120 0.001 0.000 0.295 103 V C 0.453 176.382 176.094 -0.275 0.000 1.041 103 V CA -0.738 61.278 62.300 -0.474 0.000 0.926 103 V CB 1.795 33.069 31.823 -0.915 0.000 0.992 103 V HN 0.392 nan 8.190 nan 0.000 0.457 104 R N 2.655 123.112 120.500 -0.071 0.000 2.476 104 R HA 0.756 5.097 4.340 0.001 0.000 0.305 104 R C -0.855 175.527 176.300 0.137 0.000 0.965 104 R CA -0.357 55.756 56.100 0.023 0.000 0.867 104 R CB 1.596 31.922 30.300 0.043 0.000 1.176 104 R HN 0.868 nan 8.270 nan 0.000 0.447 105 A N 3.955 126.832 122.820 0.094 0.000 2.331 105 A HA 0.607 4.928 4.320 0.001 0.000 0.320 105 A C -1.105 176.528 177.584 0.082 0.000 1.138 105 A CA -0.615 51.498 52.037 0.127 0.000 0.790 105 A CB 1.733 20.795 19.000 0.102 0.000 1.206 105 A HN 0.448 nan 8.150 nan 0.000 0.470 106 V N 1.581 121.577 119.914 0.137 0.000 2.448 106 V HA 0.687 4.808 4.120 0.001 0.000 0.295 106 V C 0.285 176.379 176.094 0.000 0.000 1.025 106 V CA -0.281 62.044 62.300 0.042 0.000 0.859 106 V CB 1.584 33.526 31.823 0.199 0.000 0.988 106 V HN 1.190 nan 8.190 nan 0.000 0.431 107 A N 2.966 125.698 122.820 -0.147 0.000 2.328 107 A HA 0.584 4.905 4.320 0.001 0.000 0.318 107 A C -0.505 177.030 177.584 -0.081 0.000 1.347 107 A CA -0.421 51.578 52.037 -0.063 0.000 0.842 107 A CB 0.438 19.413 19.000 -0.042 0.000 1.148 107 A HN 0.762 nan 8.150 nan 0.000 0.499 108 D N 2.889 123.330 120.400 0.068 0.000 2.380 108 D HA 0.382 5.023 4.640 0.001 0.000 0.230 108 D C 1.038 177.461 176.300 0.206 0.000 1.154 108 D CA 0.329 54.446 54.000 0.194 0.000 0.859 108 D CB 1.039 41.962 40.800 0.205 0.000 1.045 108 D HN 0.412 nan 8.370 nan 0.000 0.495 109 G N 1.972 110.952 108.800 0.299 0.000 3.434 109 G HA2 -0.050 3.911 3.960 0.001 0.000 0.258 109 G HA3 -0.050 3.911 3.960 0.001 0.000 0.258 109 G C 1.302 176.442 174.900 0.401 0.000 1.128 109 G CA 0.278 45.644 45.100 0.442 0.000 0.792 109 G HN 0.472 nan 8.290 nan 0.000 0.539 110 S N 0.040 115.896 115.700 0.260 0.000 2.442 110 S HA -0.105 4.366 4.470 0.001 0.000 0.236 110 S C 1.780 176.443 174.600 0.104 0.000 1.007 110 S CA 0.855 59.168 58.200 0.189 0.000 0.965 110 S CB -0.014 63.268 63.200 0.136 0.000 0.773 110 S HN 0.285 nan 8.310 nan 0.000 0.504 111 Q N 0.234 120.060 119.800 0.043 0.000 2.282 111 Q HA 0.441 4.782 4.340 0.001 0.000 0.206 111 Q C 0.256 176.181 176.000 -0.125 0.000 0.878 111 Q CA -0.011 55.776 55.803 -0.026 0.000 0.944 111 Q CB 0.134 28.860 28.738 -0.019 0.000 1.100 111 Q HN 0.598 nan 8.270 nan 0.000 0.509 112 I N 2.012 122.428 120.570 -0.257 0.000 2.519 112 I HA 0.015 4.186 4.170 0.001 0.000 0.287 112 I C 0.360 176.144 176.117 -0.555 0.000 1.047 112 I CA -0.456 60.507 61.300 -0.562 0.000 1.381 112 I CB 0.798 38.099 38.000 -1.165 0.000 1.417 112 I HN -0.163 nan 8.210 nan 0.000 0.540 113 D N 5.768 125.935 120.400 -0.389 0.000 2.422 113 D HA 0.049 4.690 4.640 0.001 0.000 0.227 113 D C 0.391 176.577 176.300 -0.190 0.000 1.190 113 D CA -0.187 53.696 54.000 -0.195 0.000 0.905 113 D CB 0.285 41.024 40.800 -0.101 0.000 1.034 113 D HN 0.350 nan 8.370 nan 0.000 0.507 114 W N 2.078 123.384 121.300 0.010 0.000 2.825 114 W HA -0.024 4.637 4.660 0.002 0.000 0.243 114 W C 1.661 178.195 176.519 0.025 0.000 1.293 114 W CA -0.239 57.112 57.345 0.010 0.000 1.403 114 W CB 0.311 29.766 29.460 -0.008 0.000 1.134 114 W HN 0.401 nan 8.180 nan 0.000 0.666 115 Q N -0.010 119.908 119.800 0.197 0.000 2.392 115 Q HA 0.224 4.564 4.340 0.001 0.000 0.203 115 Q C 0.903 177.013 176.000 0.183 0.000 0.917 115 Q CA 0.164 56.054 55.803 0.146 0.000 0.939 115 Q CB -0.010 28.779 28.738 0.086 0.000 1.063 115 Q HN 0.071 nan 8.270 nan 0.000 0.516 116 A N 0.486 123.379 122.820 0.122 0.000 2.371 116 A HA 0.498 4.819 4.320 0.001 0.000 0.257 116 A C 0.365 177.985 177.584 0.059 0.000 1.089 116 A CA -0.222 51.858 52.037 0.073 0.000 0.794 116 A CB 0.219 19.217 19.000 -0.003 0.000 1.029 116 A HN 0.284 nan 8.150 nan 0.000 0.488 117 T N -0.737 113.802 114.554 -0.026 0.000 2.936 117 T HA 0.814 5.165 4.350 0.001 0.000 0.282 117 T C 0.614 175.209 174.700 -0.175 0.000 1.003 117 T CA 0.167 62.166 62.100 -0.168 0.000 1.005 117 T CB 1.309 70.019 68.868 -0.262 0.000 1.097 117 T HN 2.582 nan 8.240 nan 0.000 0.532 118 G N 1.131 109.723 108.800 -0.346 0.000 2.472 118 G HA2 -0.113 3.848 3.960 0.001 0.000 0.205 118 G HA3 -0.113 3.848 3.960 0.001 0.000 0.205 118 G C -0.991 173.797 174.900 -0.186 0.000 1.270 118 G CA -0.774 44.179 45.100 -0.246 0.000 0.974 118 G HN 1.033 nan 8.290 nan 0.000 0.542 119 N N 0.339 119.056 118.700 0.029 0.000 2.458 119 N HA 0.558 5.299 4.740 0.001 0.000 0.270 119 N C -0.154 175.359 175.510 0.004 0.000 1.102 119 N CA -0.209 52.889 53.050 0.081 0.000 0.967 119 N CB 0.897 39.461 38.487 0.128 0.000 1.078 119 N HN 0.504 nan 8.380 nan 0.000 0.471 120 L N 2.320 123.542 121.223 -0.002 0.000 2.341 120 L HA 0.523 4.864 4.340 0.001 0.000 0.278 120 L C -0.705 176.139 176.870 -0.043 0.000 1.005 120 L CA -1.178 53.612 54.840 -0.083 0.000 0.818 120 L CB 1.785 43.751 42.059 -0.155 0.000 1.259 120 L HN 0.217 nan 8.230 nan 0.000 0.418 121 V N 4.080 123.951 119.914 -0.072 0.000 2.333 121 V HA 0.254 4.375 4.120 0.001 0.000 0.274 121 V C 0.197 176.263 176.094 -0.046 0.000 1.028 121 V CA -0.597 61.683 62.300 -0.032 0.000 0.851 121 V CB 1.600 33.406 31.823 -0.029 0.000 1.000 121 V HN 0.430 nan 8.190 nan 0.000 0.456 122 V N 8.627 128.544 119.914 0.005 0.000 2.406 122 V HA 0.366 4.487 4.120 0.001 0.000 0.272 122 V C -1.854 174.262 176.094 0.036 0.000 1.043 122 V CA -1.470 60.852 62.300 0.036 0.000 0.915 122 V CB 1.601 33.490 31.823 0.110 0.000 0.988 122 V HN 0.715 nan 8.190 nan 0.000 0.466 123 P HA 0.528 nan 4.420 nan 0.000 0.286 123 P C -1.239 176.083 177.300 0.038 0.000 1.261 123 P CA -0.442 62.668 63.100 0.017 0.000 0.821 123 P CB 2.255 33.961 31.700 0.010 0.000 1.013 124 V N 2.549 122.477 119.914 0.024 0.000 2.808 124 V HA 0.353 4.474 4.120 0.001 0.000 0.308 124 V C -0.191 175.923 176.094 0.034 0.000 1.099 124 V CA -0.712 61.625 62.300 0.062 0.000 0.920 124 V CB 2.486 34.387 31.823 0.129 0.000 1.014 124 V HN 0.284 nan 8.190 nan 0.000 0.425 125 V N 2.885 122.832 119.914 0.056 0.000 2.588 125 V HA 0.883 5.004 4.120 0.001 0.000 0.304 125 V C 0.154 176.222 176.094 -0.043 0.000 1.042 125 V CA -0.481 61.784 62.300 -0.057 0.000 0.877 125 V CB 1.918 33.647 31.823 -0.157 0.000 0.996 125 V HN 1.060 nan 8.190 nan 0.000 0.425 126 A N 4.265 127.077 122.820 -0.013 0.000 2.337 126 A HA 0.921 5.242 4.320 0.001 0.000 0.329 126 A C -1.476 175.966 177.584 -0.236 0.000 1.146 126 A CA -0.406 51.648 52.037 0.027 0.000 0.800 126 A CB 0.877 19.972 19.000 0.159 0.000 1.220 126 A HN 0.740 nan 8.150 nan 0.000 0.472 127 Y N 0.093 120.421 120.300 0.047 0.000 2.536 127 Y HA 0.609 5.160 4.550 0.001 0.000 0.347 127 Y C -0.138 175.740 175.900 -0.037 0.000 1.000 127 Y CA -0.921 57.189 58.100 0.017 0.000 1.051 127 Y CB 2.470 40.937 38.460 0.011 0.000 1.259 127 Y HN 0.393 nan 8.280 nan 0.000 0.468 128 V N 1.568 121.563 119.914 0.136 0.000 2.577 128 V HA 0.231 4.352 4.120 0.001 0.000 0.303 128 V C -0.676 175.452 176.094 0.056 0.000 1.042 128 V CA -1.004 61.319 62.300 0.039 0.000 0.872 128 V CB 1.512 33.328 31.823 -0.010 0.000 0.998 128 V HN 0.915 nan 8.190 nan 0.000 0.423 129 D N 4.186 124.599 120.400 0.022 0.000 2.689 129 D HA -0.198 4.443 4.640 0.001 0.000 0.237 129 D C 0.671 176.991 176.300 0.033 0.000 1.148 129 D CA 1.404 55.412 54.000 0.013 0.000 0.656 129 D CB -0.749 40.056 40.800 0.008 0.000 1.050 129 D HN 0.871 nan 8.370 nan 0.000 0.426 130 D N -1.821 118.602 120.400 0.038 0.000 3.077 130 D HA -0.235 4.405 4.640 0.001 0.000 0.217 130 D C -0.122 176.280 176.300 0.170 0.000 1.162 130 D CA 1.378 55.384 54.000 0.009 0.000 0.943 130 D CB -0.932 39.837 40.800 -0.051 0.000 1.122 130 D HN 0.609 nan 8.370 nan 0.000 0.413 131 K N 0.703 121.251 120.400 0.246 0.000 2.221 131 K HA 0.423 4.744 4.320 0.001 0.000 0.258 131 K C -2.500 174.250 176.600 0.249 0.000 0.944 131 K CA -1.667 54.763 56.287 0.239 0.000 0.823 131 K CB 2.340 34.907 32.500 0.112 0.000 1.113 131 K HN -0.140 nan 8.250 nan 0.000 0.431 132 P HA -0.016 nan 4.420 nan 0.000 0.276 132 P C 0.286 177.545 177.300 -0.068 0.000 1.235 132 P CA -0.165 62.811 63.100 -0.207 0.000 0.772 132 P CB 1.032 32.608 31.700 -0.207 0.000 0.871 133 V N 0.858 120.742 119.914 -0.050 0.000 3.451 133 V HA 0.525 4.646 4.120 0.001 0.000 0.288 133 V C -0.129 176.080 176.094 0.192 0.000 1.502 133 V CA -0.006 62.331 62.300 0.061 0.000 1.026 133 V CB -0.519 31.342 31.823 0.064 0.000 0.840 133 V HN 0.402 nan 8.190 nan 0.000 0.437 134 F N 0.621 120.530 119.950 -0.068 0.000 2.688 134 F HA 0.773 5.301 4.527 0.002 0.000 0.308 134 F C -1.167 174.581 175.800 -0.086 0.000 1.117 134 F CA -0.809 57.181 58.000 -0.017 0.000 0.976 134 F CB 1.437 40.478 39.000 0.068 0.000 1.291 134 F HN -0.079 nan 8.300 nan 0.000 0.439 135 R N 3.499 123.521 120.500 -0.797 0.000 2.725 135 R HA 0.927 5.268 4.340 0.001 0.000 0.277 135 R C -1.582 174.127 176.300 -0.986 0.000 0.987 135 R CA -1.283 54.421 56.100 -0.660 0.000 0.901 135 R CB 2.207 32.290 30.300 -0.362 0.000 1.207 135 R HN 0.826 nan 8.270 nan 0.000 0.463 136 A N 1.645 124.135 122.820 -0.550 0.000 2.556 136 A HA 0.598 4.919 4.320 0.001 0.000 0.294 136 A C -1.446 176.054 177.584 -0.139 0.000 1.091 136 A CA -0.709 51.117 52.037 -0.352 0.000 0.704 136 A CB 2.024 20.932 19.000 -0.153 0.000 1.300 136 A HN 0.709 nan 8.150 nan 0.000 0.406 137 E N 0.698 120.847 120.200 -0.086 0.000 2.241 137 E HA 0.506 4.856 4.350 0.001 0.000 0.263 137 E C -1.540 175.069 176.600 0.014 0.000 0.882 137 E CA -0.191 56.191 56.400 -0.031 0.000 0.769 137 E CB 2.027 31.700 29.700 -0.045 0.000 1.185 137 E HN 0.545 nan 8.360 nan 0.000 0.415 138 I N 2.481 123.083 120.570 0.053 0.000 2.362 138 I HA 0.226 4.397 4.170 0.001 0.000 0.289 138 I C -0.169 176.006 176.117 0.096 0.000 0.994 138 I CA -0.494 60.862 61.300 0.093 0.000 1.158 138 I CB 1.891 39.971 38.000 0.134 0.000 1.315 138 I HN 0.335 nan 8.210 nan 0.000 0.451 139 T N 7.369 121.983 114.554 0.101 0.000 2.728 139 T HA 0.403 4.754 4.350 0.001 0.000 0.296 139 T C 0.069 174.870 174.700 0.169 0.000 0.940 139 T CA -0.443 61.722 62.100 0.108 0.000 1.013 139 T CB 0.380 69.302 68.868 0.091 0.000 0.912 139 T HN 0.253 nan 8.240 nan 0.000 0.484 140 M N 3.645 123.356 119.600 0.185 0.000 2.180 140 M HA 0.307 4.788 4.480 0.001 0.000 0.350 140 M C -0.602 175.855 176.300 0.261 0.000 1.125 140 M CA -1.141 54.322 55.300 0.272 0.000 1.031 140 M CB 0.886 33.656 32.600 0.284 0.000 1.623 140 M HN 0.598 nan 8.290 nan 0.000 0.451 141 Y N 3.235 123.642 120.300 0.179 0.000 2.383 141 Y HA 0.511 5.062 4.550 0.001 0.000 0.344 141 Y C -0.881 175.115 175.900 0.161 0.000 0.986 141 Y CA -0.581 57.594 58.100 0.126 0.000 1.175 141 Y CB 0.748 39.259 38.460 0.084 0.000 1.152 141 Y HN 0.427 nan 8.280 nan 0.000 0.511 142 V N 6.294 125.939 119.914 -0.449 0.000 2.459 142 V HA 0.603 4.724 4.120 0.001 0.000 0.295 142 V C -0.668 175.115 176.094 -0.519 0.000 1.029 142 V CA -0.480 61.677 62.300 -0.237 0.000 0.874 142 V CB 1.529 33.339 31.823 -0.023 0.000 0.985 142 V HN 0.851 nan 8.190 nan 0.000 0.438 143 S N 3.369 118.891 115.700 -0.297 0.000 2.546 143 S HA 0.485 4.956 4.470 0.001 0.000 0.274 143 S C -0.899 173.533 174.600 -0.279 0.000 1.121 143 S CA -0.789 57.234 58.200 -0.295 0.000 0.887 143 S CB 2.024 65.176 63.200 -0.080 0.000 1.094 143 S HN 0.638 nan 8.310 nan 0.000 0.474 144 Q N 1.422 121.016 119.800 -0.343 0.000 2.281 144 Q HA 0.545 4.886 4.340 0.001 0.000 0.267 144 Q C -0.359 175.627 176.000 -0.022 0.000 1.053 144 Q CA 0.246 55.937 55.803 -0.188 0.000 0.905 144 Q CB 0.549 29.234 28.738 -0.088 0.000 1.195 144 Q HN 1.043 nan 8.270 nan 0.000 0.398 145 A N 0.000 122.850 122.820 0.049 0.000 2.254 145 A HA 0.000 4.321 4.320 0.001 0.000 0.244 145 A CA 0.000 52.067 52.037 0.050 0.000 0.836 145 A CB 0.000 19.025 19.000 0.041 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486