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 3e9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHAYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK 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 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 Q N -1.340 118.448 119.800 -0.019 0.000 2.013 2 Q HA 0.363 4.690 4.340 -0.021 0.000 0.233 2 Q C -1.862 173.983 176.000 -0.258 0.000 0.834 2 Q CA 0.084 55.813 55.803 -0.123 0.000 1.040 2 Q CB 1.377 30.025 28.738 -0.149 0.000 1.248 2 Q HN 0.480 nan 8.270 nan 0.000 0.425 3 Y N 0.741 120.972 120.300 -0.116 0.000 2.373 3 Y HA 0.329 4.872 4.550 -0.011 0.000 0.327 3 Y C -0.697 175.199 175.900 -0.006 0.000 1.036 3 Y CA -0.730 57.272 58.100 -0.163 0.000 1.265 3 Y CB 1.260 39.402 38.460 -0.531 0.000 1.108 3 Y HN -0.027 nan 8.280 nan 0.000 0.471 4 E N 2.410 122.661 120.200 0.085 0.000 2.187 4 E HA 0.168 4.505 4.350 -0.021 0.000 0.268 4 E C -0.991 175.368 176.600 -0.401 0.000 0.896 4 E CA -1.077 55.284 56.400 -0.065 0.000 0.766 4 E CB 2.034 31.675 29.700 -0.099 0.000 1.142 4 E HN 0.492 nan 8.360 nan 0.000 0.408 5 D N 1.038 121.202 120.400 -0.394 0.000 2.429 5 D HA -0.091 4.537 4.640 -0.021 0.000 0.233 5 D C 1.193 177.274 176.300 -0.365 0.000 1.202 5 D CA 1.952 55.636 54.000 -0.527 0.000 0.879 5 D CB 0.756 41.469 40.800 -0.145 0.000 1.212 5 D HN 0.722 nan 8.370 nan 0.000 0.465 6 G N 2.421 111.040 108.800 -0.301 0.000 2.270 6 G HA2 -0.393 3.554 3.960 -0.021 0.000 0.268 6 G HA3 -0.393 3.554 3.960 -0.021 0.000 0.268 6 G C 1.116 175.923 174.900 -0.155 0.000 0.982 6 G CA 1.531 46.532 45.100 -0.165 0.000 0.628 6 G HN 0.657 nan 8.290 nan 0.000 0.544 7 K N -0.432 119.840 120.400 -0.214 0.000 2.312 7 K HA 0.372 4.680 4.320 -0.021 0.000 0.230 7 K C 2.356 178.889 176.600 -0.112 0.000 1.048 7 K CA 1.330 57.530 56.287 -0.144 0.000 0.938 7 K CB -0.259 32.157 32.500 -0.140 0.000 1.139 7 K HN 0.264 nan 8.250 nan 0.000 0.461 8 Q N -0.929 118.811 119.800 -0.100 0.000 2.398 8 Q HA 0.132 4.459 4.340 -0.021 0.000 0.204 8 Q C -0.577 175.499 176.000 0.127 0.000 0.932 8 Q CA 0.601 56.423 55.803 0.032 0.000 0.916 8 Q CB 0.295 29.100 28.738 0.112 0.000 1.024 8 Q HN 0.432 nan 8.270 nan 0.000 0.504 9 Y N -3.579 116.736 120.300 0.025 0.000 2.625 9 Y HA 0.668 5.207 4.550 -0.019 0.000 0.338 9 Y C -0.829 175.099 175.900 0.046 0.000 1.123 9 Y CA -1.617 56.499 58.100 0.027 0.000 1.046 9 Y CB 1.087 39.572 38.460 0.041 0.000 1.299 9 Y HN -0.212 nan 8.280 nan 0.000 0.464 10 T N 0.619 115.264 114.554 0.152 0.000 2.815 10 T HA 0.444 4.782 4.350 -0.021 0.000 0.289 10 T C -0.526 174.336 174.700 0.270 0.000 1.000 10 T CA -0.421 61.732 62.100 0.089 0.000 0.958 10 T CB 0.662 69.556 68.868 0.045 0.000 0.944 10 T HN 0.853 nan 8.240 nan 0.000 0.442 11 T N 5.027 119.766 114.554 0.308 0.000 2.932 11 T HA 0.239 4.576 4.350 -0.021 0.000 0.312 11 T C 0.474 175.307 174.700 0.221 0.000 1.071 11 T CA -0.178 62.154 62.100 0.387 0.000 1.128 11 T CB 0.087 69.177 68.868 0.369 0.000 0.984 11 T HN 0.559 nan 8.240 nan 0.000 0.549 12 L N 3.194 124.525 121.223 0.179 0.000 2.360 12 L HA 0.179 4.507 4.340 -0.021 0.000 0.276 12 L C 1.841 178.754 176.870 0.071 0.000 1.121 12 L CA -0.105 54.804 54.840 0.114 0.000 0.845 12 L CB 0.661 42.773 42.059 0.088 0.000 1.143 12 L HN 0.821 nan 8.230 nan 0.000 0.452 13 E N 2.975 123.214 120.200 0.064 0.000 2.072 13 E HA -0.066 4.271 4.350 -0.021 0.000 0.190 13 E C 0.165 176.779 176.600 0.024 0.000 0.982 13 E CA 0.970 57.397 56.400 0.044 0.000 0.803 13 E CB 0.425 30.149 29.700 0.039 0.000 0.755 13 E HN 0.434 nan 8.360 nan 0.000 0.453 14 K N 2.028 122.439 120.400 0.018 0.000 2.432 14 K HA 0.296 4.603 4.320 -0.021 0.000 0.226 14 K C -2.570 174.022 176.600 -0.014 0.000 1.057 14 K CA -1.660 54.627 56.287 0.000 0.000 1.034 14 K CB 1.541 34.039 32.500 -0.003 0.000 1.561 14 K HN 0.040 nan 8.250 nan 0.000 0.492 15 P HA 0.037 nan 4.420 nan 0.000 0.271 15 P C -0.554 176.713 177.300 -0.054 0.000 1.220 15 P CA -0.374 62.695 63.100 -0.051 0.000 0.768 15 P CB 0.738 32.397 31.700 -0.068 0.000 0.848 16 V N 2.078 121.952 119.914 -0.067 0.000 2.370 16 V HA 0.676 4.784 4.120 -0.021 0.000 0.279 16 V C 0.464 176.516 176.094 -0.069 0.000 1.029 16 V CA -0.935 61.324 62.300 -0.068 0.000 0.870 16 V CB 0.847 32.618 31.823 -0.085 0.000 0.984 16 V HN 0.665 nan 8.190 nan 0.000 0.451 17 A N 3.218 126.005 122.820 -0.055 0.000 2.269 17 A HA 0.830 5.138 4.320 -0.021 0.000 0.319 17 A C 1.222 178.781 177.584 -0.042 0.000 1.110 17 A CA 0.038 52.046 52.037 -0.049 0.000 0.847 17 A CB 0.841 19.818 19.000 -0.039 0.000 1.161 17 A HN 2.230 nan 8.150 nan 0.000 0.497 18 G N -1.465 107.315 108.800 -0.034 0.000 2.141 18 G HA2 0.186 4.133 3.960 -0.021 0.000 0.242 18 G HA3 0.186 4.133 3.960 -0.021 0.000 0.242 18 G C 0.586 175.469 174.900 -0.029 0.000 0.982 18 G CA 0.533 45.617 45.100 -0.026 0.000 0.662 18 G HN 2.012 nan 8.290 nan 0.000 0.527 19 A N 0.128 122.924 122.820 -0.041 0.000 2.280 19 A HA 0.801 5.109 4.320 -0.021 0.000 0.268 19 A C -0.520 177.050 177.584 -0.023 0.000 1.111 19 A CA -0.276 51.731 52.037 -0.050 0.000 0.814 19 A CB -0.059 18.900 19.000 -0.069 0.000 1.093 19 A HN 0.273 nan 8.150 nan 0.000 0.498 20 P HA 0.132 nan 4.420 nan 0.000 0.280 20 P C 0.338 177.650 177.300 0.020 0.000 1.278 20 P CA -0.273 62.837 63.100 0.017 0.000 0.787 20 P CB 0.347 32.064 31.700 0.028 0.000 1.163 21 Q N -0.950 118.872 119.800 0.038 0.000 2.408 21 Q HA 0.240 4.567 4.340 -0.021 0.000 0.205 21 Q C -0.356 175.681 176.000 0.061 0.000 0.919 21 Q CA 0.389 56.217 55.803 0.041 0.000 0.932 21 Q CB 0.713 29.474 28.738 0.038 0.000 1.058 21 Q HN 0.222 nan 8.270 nan 0.000 0.517 22 V N 0.287 120.246 119.914 0.075 0.000 2.818 22 V HA 0.247 4.355 4.120 -0.021 0.000 0.283 22 V C -1.564 174.592 176.094 0.103 0.000 1.366 22 V CA -0.602 61.761 62.300 0.105 0.000 0.934 22 V CB 1.231 33.126 31.823 0.121 0.000 1.100 22 V HN 0.168 nan 8.190 nan 0.000 0.447 23 L N 4.543 125.821 121.223 0.092 0.000 2.454 23 L HA 0.759 5.086 4.340 -0.021 0.000 0.256 23 L C 0.052 176.971 176.870 0.081 0.000 1.136 23 L CA -0.063 54.775 54.840 -0.002 0.000 0.804 23 L CB 1.525 43.445 42.059 -0.232 0.000 1.181 23 L HN 0.938 nan 8.230 nan 0.000 0.469 24 E N 2.035 122.224 120.200 -0.018 0.000 2.777 24 E HA 0.198 4.535 4.350 -0.021 0.000 0.375 24 E C -1.390 175.243 176.600 0.055 0.000 1.093 24 E CA -0.445 56.012 56.400 0.095 0.000 0.755 24 E CB 0.424 30.215 29.700 0.151 0.000 1.595 24 E HN 0.433 nan 8.360 nan 0.000 0.380 25 F N 2.717 122.718 119.950 0.086 0.000 2.532 25 F HA 0.358 4.872 4.527 -0.022 0.000 0.323 25 F C 0.624 176.429 175.800 0.009 0.000 1.234 25 F CA 0.590 58.564 58.000 -0.043 0.000 1.323 25 F CB 0.423 39.386 39.000 -0.061 0.000 1.183 25 F HN 0.365 nan 8.300 nan 0.000 0.589 26 F N -1.707 118.265 119.950 0.038 0.000 2.890 26 F HA 0.482 4.996 4.527 -0.021 0.000 0.326 26 F C -1.367 174.348 175.800 -0.142 0.000 1.143 26 F CA -1.018 56.942 58.000 -0.067 0.000 0.906 26 F CB 0.849 39.771 39.000 -0.131 0.000 1.303 26 F HN 0.368 nan 8.300 nan 0.000 0.447 27 S N 0.803 116.737 115.700 0.389 0.000 2.566 27 S HA 0.667 5.125 4.470 -0.021 0.000 0.298 27 S C -0.985 173.928 174.600 0.523 0.000 1.083 27 S CA -0.623 57.771 58.200 0.325 0.000 0.978 27 S CB 0.996 64.377 63.200 0.302 0.000 1.073 27 S HN 0.556 nan 8.310 nan 0.000 0.491 28 F N 3.968 124.253 119.950 0.558 0.000 2.705 28 F HA 0.395 4.910 4.527 -0.020 0.000 0.355 28 F C 0.205 176.049 175.800 0.074 0.000 1.172 28 F CA 0.151 58.223 58.000 0.119 0.000 1.332 28 F CB -0.487 38.435 39.000 -0.130 0.000 1.621 28 F HN 0.547 nan 8.300 nan 0.000 0.605 29 F N -2.115 118.096 119.950 0.434 0.000 2.460 29 F HA 0.140 4.655 4.527 -0.021 0.000 0.386 29 F C 0.761 176.746 175.800 0.308 0.000 0.812 29 F CA -0.829 57.375 58.000 0.339 0.000 0.961 29 F CB -0.120 39.055 39.000 0.290 0.000 1.034 29 F HN -0.108 nan 8.300 nan 0.000 0.620 30 C N 4.725 124.343 119.300 0.531 0.000 2.520 30 C HA 0.230 4.677 4.460 -0.021 0.000 0.369 30 C C -0.871 174.382 174.990 0.439 0.000 1.244 30 C CA -1.440 57.835 59.018 0.427 0.000 1.677 30 C CB 0.034 27.990 27.740 0.361 0.000 2.324 30 C HN 0.177 nan 8.230 nan 0.000 0.557 31 P HA -0.183 nan 4.420 nan 0.000 0.217 31 P C 0.947 178.418 177.300 0.285 0.000 1.158 31 P CA 1.897 65.155 63.100 0.263 0.000 0.887 31 P CB -0.039 31.741 31.700 0.133 0.000 0.792 32 H N -0.837 118.360 119.070 0.211 0.000 2.387 32 H HA -0.066 4.476 4.556 -0.022 0.000 0.299 32 H C 1.993 177.472 175.328 0.251 0.000 1.099 32 H CA 1.507 57.684 56.048 0.216 0.000 1.315 32 H CB -1.251 28.625 29.762 0.191 0.000 1.380 32 H HN 0.070 nan 8.280 nan 0.000 0.513 33 A N 0.713 123.771 122.820 0.396 0.000 1.849 33 A HA -0.311 3.996 4.320 -0.021 0.000 0.217 33 A C 2.192 179.927 177.584 0.252 0.000 1.202 33 A CA 2.003 54.240 52.037 0.332 0.000 0.629 33 A CB -1.381 17.874 19.000 0.425 0.000 0.834 33 A HN 0.525 nan 8.150 nan 0.000 0.447 34 Y N 0.688 121.054 120.300 0.109 0.000 1.993 34 Y HA -0.365 4.173 4.550 -0.021 0.000 0.267 34 Y C 2.772 178.532 175.900 -0.232 0.000 1.155 34 Y CA 2.724 60.626 58.100 -0.331 0.000 1.105 34 Y CB -0.530 37.830 38.460 -0.168 0.000 0.960 34 Y HN 0.415 nan 8.280 nan 0.000 0.486 35 Q N -0.363 119.556 119.800 0.198 0.000 2.065 35 Q HA -0.324 4.004 4.340 -0.021 0.000 0.213 35 Q C 2.272 178.241 176.000 -0.052 0.000 1.012 35 Q CA 2.422 58.272 55.803 0.078 0.000 0.876 35 Q CB -1.520 27.268 28.738 0.082 0.000 0.954 35 Q HN 0.668 nan 8.270 nan 0.000 0.413 36 F N 1.084 120.977 119.950 -0.095 0.000 2.147 36 F HA -0.277 4.237 4.527 -0.021 0.000 0.301 36 F C 2.288 177.956 175.800 -0.219 0.000 1.084 36 F CA 2.072 59.998 58.000 -0.124 0.000 1.268 36 F CB 0.196 39.172 39.000 -0.041 0.000 1.009 36 F HN 0.117 nan 8.300 nan 0.000 0.486 37 E N -0.876 119.279 120.200 -0.074 0.000 2.364 37 E HA 0.002 4.340 4.350 -0.021 0.000 0.203 37 E C 1.872 178.286 176.600 -0.310 0.000 0.888 37 E CA 0.476 56.784 56.400 -0.153 0.000 0.989 37 E CB -0.047 29.583 29.700 -0.117 0.000 0.985 37 E HN 0.212 nan 8.360 nan 0.000 0.499 38 E N -0.399 119.413 120.200 -0.648 0.000 2.166 38 E HA 0.050 4.388 4.350 -0.021 0.000 0.192 38 E C 1.771 178.025 176.600 -0.577 0.000 0.967 38 E CA 0.752 56.700 56.400 -0.753 0.000 0.840 38 E CB 0.484 29.088 29.700 -1.827 0.000 0.795 38 E HN 0.124 nan 8.360 nan 0.000 0.470 39 V N 0.525 120.152 119.914 -0.478 0.000 3.052 39 V HA -0.062 4.045 4.120 -0.021 0.000 0.254 39 V C 1.576 177.395 176.094 -0.458 0.000 1.100 39 V CA 0.858 62.956 62.300 -0.338 0.000 1.112 39 V CB 0.055 31.812 31.823 -0.109 0.000 0.738 39 V HN 0.080 nan 8.190 nan 0.000 0.469 40 L N -1.792 119.135 121.223 -0.492 0.000 2.920 40 L HA 0.413 4.740 4.340 -0.021 0.000 0.257 40 L C 0.461 177.101 176.870 -0.383 0.000 1.150 40 L CA -0.031 54.546 54.840 -0.439 0.000 0.959 40 L CB -0.332 41.473 42.059 -0.424 0.000 1.321 40 L HN 0.262 nan 8.230 nan 0.000 0.555 41 H N -0.224 118.711 119.070 -0.226 0.000 2.496 41 H HA -0.179 4.364 4.556 -0.020 0.000 0.323 41 H C 1.415 176.626 175.328 -0.195 0.000 1.054 41 H CA 0.708 56.648 56.048 -0.181 0.000 1.095 41 H CB -1.545 28.137 29.762 -0.132 0.000 1.595 41 H HN 0.321 nan 8.280 nan 0.000 0.388 42 I N -0.376 120.084 120.570 -0.185 0.000 2.277 42 I HA -0.207 3.951 4.170 -0.021 0.000 0.243 42 I C 2.108 178.159 176.117 -0.110 0.000 1.094 42 I CA 1.179 62.300 61.300 -0.299 0.000 1.393 42 I CB -0.090 37.493 38.000 -0.695 0.000 1.078 42 I HN 0.243 nan 8.210 nan 0.000 0.417 43 S N 0.819 116.524 115.700 0.008 0.000 2.359 43 S HA -0.230 4.228 4.470 -0.021 0.000 0.223 43 S C 1.561 176.187 174.600 0.045 0.000 1.039 43 S CA 1.761 60.005 58.200 0.072 0.000 1.042 43 S CB -0.490 62.777 63.200 0.110 0.000 0.915 43 S HN 0.424 nan 8.310 nan 0.000 0.439 44 D N 1.832 122.248 120.400 0.026 0.000 2.127 44 D HA -0.130 4.498 4.640 -0.021 0.000 0.190 44 D C 1.857 178.162 176.300 0.008 0.000 1.000 44 D CA 1.077 55.085 54.000 0.013 0.000 0.839 44 D CB -0.838 39.957 40.800 -0.009 0.000 0.955 44 D HN 0.300 nan 8.370 nan 0.000 0.446 45 N N 0.487 119.182 118.700 -0.008 0.000 2.021 45 N HA -0.144 4.584 4.740 -0.021 0.000 0.198 45 N C 2.128 177.645 175.510 0.011 0.000 1.041 45 N CA 1.185 54.227 53.050 -0.013 0.000 0.862 45 N CB -0.652 37.803 38.487 -0.053 0.000 1.048 45 N HN 0.125 nan 8.380 nan 0.000 0.427 46 V N 1.911 121.838 119.914 0.021 0.000 2.343 46 V HA -0.202 3.905 4.120 -0.021 0.000 0.247 46 V C 2.309 178.441 176.094 0.065 0.000 1.051 46 V CA 1.453 63.791 62.300 0.063 0.000 1.036 46 V CB -0.496 31.389 31.823 0.103 0.000 0.654 46 V HN 0.305 nan 8.190 nan 0.000 0.451 47 K N 0.320 120.755 120.400 0.057 0.000 2.089 47 K HA -0.278 4.029 4.320 -0.021 0.000 0.210 47 K C 2.212 178.837 176.600 0.041 0.000 1.048 47 K CA 1.974 58.292 56.287 0.052 0.000 0.926 47 K CB -0.272 32.256 32.500 0.046 0.000 0.714 47 K HN 0.441 nan 8.250 nan 0.000 0.448 48 K N 0.552 120.971 120.400 0.032 0.000 2.211 48 K HA -0.114 4.193 4.320 -0.021 0.000 0.203 48 K C 1.965 178.583 176.600 0.030 0.000 1.050 48 K CA 1.025 57.327 56.287 0.025 0.000 0.945 48 K CB 0.051 32.561 32.500 0.016 0.000 0.732 48 K HN -0.069 nan 8.250 nan 0.000 0.451 49 K N 0.676 121.098 120.400 0.038 0.000 2.155 49 K HA 0.077 4.384 4.320 -0.021 0.000 0.203 49 K C 0.260 176.886 176.600 0.043 0.000 1.052 49 K CA 0.355 56.668 56.287 0.044 0.000 0.948 49 K CB 0.019 32.553 32.500 0.057 0.000 0.728 49 K HN -0.010 nan 8.250 nan 0.000 0.448 50 L N 2.180 123.430 121.223 0.046 0.000 2.506 50 L HA -0.000 4.327 4.340 -0.021 0.000 0.281 50 L C -1.687 175.202 176.870 0.031 0.000 1.228 50 L CA -1.369 53.496 54.840 0.042 0.000 0.850 50 L CB -0.120 41.968 42.059 0.048 0.000 1.110 50 L HN 0.105 nan 8.230 nan 0.000 0.496 51 P HA 0.002 nan 4.420 nan 0.000 0.300 51 P C -0.723 176.588 177.300 0.018 0.000 1.294 51 P CA -0.422 62.688 63.100 0.018 0.000 0.757 51 P CB 0.299 32.005 31.700 0.011 0.000 1.377 52 E N -0.140 120.068 120.200 0.014 0.000 2.292 52 E HA 0.258 4.595 4.350 -0.021 0.000 0.265 52 E C 0.684 177.293 176.600 0.015 0.000 1.093 52 E CA 0.381 56.789 56.400 0.014 0.000 0.922 52 E CB -0.783 28.923 29.700 0.010 0.000 1.001 52 E HN 0.700 nan 8.360 nan 0.000 0.444 53 G N 2.863 111.674 108.800 0.018 0.000 2.323 53 G HA2 -0.277 3.670 3.960 -0.021 0.000 0.292 53 G HA3 -0.277 3.670 3.960 -0.021 0.000 0.292 53 G C 0.191 175.105 174.900 0.023 0.000 1.040 53 G CA -0.012 45.100 45.100 0.020 0.000 0.942 53 G HN 0.421 nan 8.290 nan 0.000 0.506 54 V N 2.113 122.043 119.914 0.028 0.000 2.356 54 V HA 0.153 4.261 4.120 -0.021 0.000 0.258 54 V C 1.045 177.165 176.094 0.043 0.000 1.065 54 V CA -0.827 61.492 62.300 0.033 0.000 0.935 54 V CB 0.906 32.749 31.823 0.032 0.000 1.061 54 V HN 0.412 nan 8.190 nan 0.000 0.484 55 K N 5.517 125.943 120.400 0.043 0.000 2.264 55 K HA -0.039 4.268 4.320 -0.021 0.000 0.262 55 K C 0.084 176.725 176.600 0.069 0.000 1.247 55 K CA 0.245 56.563 56.287 0.052 0.000 1.248 55 K CB -0.067 32.462 32.500 0.049 0.000 0.825 55 K HN 0.507 nan 8.250 nan 0.000 0.468 56 M N 2.480 122.125 119.600 0.076 0.000 2.219 56 M HA 0.044 4.512 4.480 -0.021 0.000 0.353 56 M C -0.360 176.008 176.300 0.113 0.000 1.304 56 M CA 0.849 56.208 55.300 0.098 0.000 1.115 56 M CB 0.395 33.055 32.600 0.100 0.000 1.664 56 M HN 0.502 nan 8.290 nan 0.000 0.459 57 T N 4.986 119.620 114.554 0.133 0.000 2.896 57 T HA 0.604 4.942 4.350 -0.021 0.000 0.297 57 T C -1.085 173.735 174.700 0.200 0.000 1.108 57 T CA -0.829 61.368 62.100 0.162 0.000 1.004 57 T CB 2.725 71.688 68.868 0.159 0.000 1.159 57 T HN 0.699 nan 8.240 nan 0.000 0.499 58 K N 0.804 121.359 120.400 0.259 0.000 2.536 58 K HA 0.663 4.971 4.320 -0.021 0.000 0.269 58 K C -1.889 174.867 176.600 0.259 0.000 0.965 58 K CA -0.612 55.833 56.287 0.262 0.000 0.860 58 K CB 1.743 34.446 32.500 0.338 0.000 1.423 58 K HN 0.536 nan 8.250 nan 0.000 0.438 59 Y N -0.198 119.934 120.300 -0.280 0.000 2.805 59 Y HA 0.438 4.976 4.550 -0.021 0.000 0.323 59 Y C -0.481 174.864 175.900 -0.925 0.000 1.279 59 Y CA -0.761 57.061 58.100 -0.464 0.000 1.103 59 Y CB 1.462 39.629 38.460 -0.489 0.000 1.324 59 Y HN 0.570 nan 8.280 nan 0.000 0.498 60 H N 0.176 118.768 119.070 -0.797 0.000 2.821 60 H HA 0.797 5.340 4.556 -0.021 0.000 0.373 60 H C -1.854 173.212 175.328 -0.437 0.000 1.165 60 H CA -0.831 54.574 56.048 -1.072 0.000 1.154 60 H CB 1.956 31.116 29.762 -1.005 0.000 1.765 60 H HN 0.482 nan 8.280 nan 0.000 0.549 61 V N 1.972 121.164 119.914 -1.203 0.000 3.040 61 V HA 0.279 4.386 4.120 -0.021 0.000 0.312 61 V C 0.321 175.911 176.094 -0.840 0.000 1.115 61 V CA -1.054 60.738 62.300 -0.847 0.000 0.998 61 V CB 1.807 33.214 31.823 -0.694 0.000 1.042 61 V HN 0.713 nan 8.190 nan 0.000 0.433 62 N N 0.727 119.031 118.700 -0.661 0.000 2.278 62 N HA 0.038 4.766 4.740 -0.021 0.000 0.181 62 N C 1.487 176.888 175.510 -0.182 0.000 1.023 62 N CA 1.466 54.325 53.050 -0.320 0.000 0.862 62 N CB -0.393 37.961 38.487 -0.221 0.000 1.003 62 N HN 0.810 nan 8.380 nan 0.000 0.431 63 F N 0.286 120.169 119.950 -0.112 0.000 2.115 63 F HA -0.023 4.491 4.527 -0.021 0.000 0.300 63 F C 0.939 176.654 175.800 -0.141 0.000 1.092 63 F CA 0.308 58.245 58.000 -0.106 0.000 1.245 63 F CB -1.554 37.385 39.000 -0.102 0.000 0.995 63 F HN -0.097 nan 8.300 nan 0.000 0.481 64 M N 0.861 120.600 119.600 0.231 0.000 2.146 64 M HA 0.372 4.839 4.480 -0.021 0.000 0.352 64 M C 1.263 177.220 176.300 -0.571 0.000 1.343 64 M CA 0.769 55.981 55.300 -0.146 0.000 1.115 64 M CB 0.689 33.234 32.600 -0.092 0.000 1.657 64 M HN 0.609 nan 8.290 nan 0.000 0.471 65 G N 1.892 110.322 108.800 -0.617 0.000 2.232 65 G HA2 -0.202 3.746 3.960 -0.021 0.000 0.226 65 G HA3 -0.202 3.746 3.960 -0.021 0.000 0.226 65 G C 0.703 175.563 174.900 -0.067 0.000 0.996 65 G CA 0.001 44.805 45.100 -0.494 0.000 0.626 65 G HN 1.212 nan 8.290 nan 0.000 0.509 66 G N 1.006 109.782 108.800 -0.039 0.000 2.952 66 G HA2 -0.505 3.443 3.960 -0.021 0.000 0.346 66 G HA3 -0.505 3.443 3.960 -0.021 0.000 0.346 66 G C 1.131 176.073 174.900 0.070 0.000 1.191 66 G CA 1.647 46.761 45.100 0.024 0.000 0.961 66 G HN 0.786 nan 8.290 nan 0.000 0.588 67 D N 0.355 120.804 120.400 0.082 0.000 2.092 67 D HA -0.052 4.575 4.640 -0.021 0.000 0.193 67 D C 2.554 178.942 176.300 0.147 0.000 0.994 67 D CA 1.324 55.386 54.000 0.103 0.000 0.828 67 D CB -0.130 40.727 40.800 0.095 0.000 0.963 67 D HN 0.278 nan 8.370 nan 0.000 0.450 68 L N 1.049 122.385 121.223 0.189 0.000 2.109 68 L HA -0.065 4.263 4.340 -0.021 0.000 0.207 68 L C 2.471 179.524 176.870 0.304 0.000 1.086 68 L CA 1.247 56.240 54.840 0.254 0.000 0.760 68 L CB -0.797 41.459 42.059 0.329 0.000 0.910 68 L HN 0.029 nan 8.230 nan 0.000 0.437 69 G N 0.506 109.481 108.800 0.292 0.000 2.703 69 G HA2 -0.379 3.569 3.960 -0.021 0.000 0.222 69 G HA3 -0.379 3.569 3.960 -0.021 0.000 0.222 69 G C 1.587 176.653 174.900 0.277 0.000 1.183 69 G CA 1.193 46.466 45.100 0.288 0.000 0.775 69 G HN 0.333 nan 8.290 nan 0.000 0.615 70 K N 0.240 120.745 120.400 0.174 0.000 1.968 70 K HA -0.104 4.204 4.320 -0.021 0.000 0.222 70 K C 2.214 178.899 176.600 0.143 0.000 1.043 70 K CA 1.347 57.713 56.287 0.133 0.000 0.991 70 K CB -0.620 31.934 32.500 0.090 0.000 0.744 70 K HN 0.254 nan 8.250 nan 0.000 0.445 71 D N 0.987 121.481 120.400 0.157 0.000 3.000 71 D HA -0.293 4.335 4.640 -0.021 0.000 0.196 71 D C 1.995 178.374 176.300 0.132 0.000 1.110 71 D CA 1.976 56.094 54.000 0.196 0.000 0.873 71 D CB -0.674 40.291 40.800 0.275 0.000 0.948 71 D HN 0.170 nan 8.370 nan 0.000 0.496 72 L N 0.674 121.990 121.223 0.154 0.000 1.997 72 L HA -0.240 4.088 4.340 -0.021 0.000 0.216 72 L C 2.851 179.716 176.870 -0.008 0.000 1.074 72 L CA 1.907 56.774 54.840 0.045 0.000 0.763 72 L CB -0.792 41.307 42.059 0.066 0.000 0.890 72 L HN 0.095 nan 8.230 nan 0.000 0.434 73 T N -1.503 113.122 114.554 0.118 0.000 2.665 73 T HA -0.340 3.998 4.350 -0.021 0.000 0.268 73 T C 1.839 176.590 174.700 0.086 0.000 1.035 73 T CA 1.844 64.074 62.100 0.216 0.000 1.151 73 T CB -0.243 68.770 68.868 0.241 0.000 0.862 73 T HN 0.341 nan 8.240 nan 0.000 0.438 74 Q N 0.204 119.945 119.800 -0.099 0.000 2.230 74 Q HA 0.114 4.442 4.340 -0.021 0.000 0.202 74 Q C 2.416 178.201 176.000 -0.358 0.000 0.963 74 Q CA 0.876 56.458 55.803 -0.369 0.000 0.866 74 Q CB -0.282 27.990 28.738 -0.778 0.000 0.931 74 Q HN 0.546 nan 8.270 nan 0.000 0.452 75 A N 0.916 123.663 122.820 -0.121 0.000 1.873 75 A HA -0.236 4.072 4.320 -0.021 0.000 0.218 75 A C 1.842 179.520 177.584 0.158 0.000 1.193 75 A CA 1.492 53.583 52.037 0.090 0.000 0.629 75 A CB -1.404 17.741 19.000 0.241 0.000 0.826 75 A HN 0.804 nan 8.150 nan 0.000 0.447 76 W N 0.522 121.843 121.300 0.035 0.000 2.378 76 W HA -0.113 4.535 4.660 -0.020 0.000 0.313 76 W C 2.459 178.993 176.519 0.024 0.000 1.197 76 W CA 1.994 59.407 57.345 0.113 0.000 1.304 76 W CB -0.651 28.875 29.460 0.111 0.000 1.148 76 W HN 0.484 nan 8.180 nan 0.000 0.494 77 A N 1.291 124.198 122.820 0.145 0.000 1.883 77 A HA -0.377 3.931 4.320 -0.021 0.000 0.226 77 A C 2.123 179.633 177.584 -0.124 0.000 1.512 77 A CA 3.586 55.608 52.037 -0.025 0.000 0.738 77 A CB -1.505 17.424 19.000 -0.119 0.000 0.848 77 A HN 0.211 nan 8.150 nan 0.000 0.477 78 V N -0.492 119.332 119.914 -0.151 0.000 2.240 78 V HA -0.418 3.690 4.120 -0.021 0.000 0.257 78 V C 2.966 178.990 176.094 -0.115 0.000 1.067 78 V CA 3.155 65.381 62.300 -0.124 0.000 1.067 78 V CB -1.509 30.239 31.823 -0.125 0.000 0.683 78 V HN 0.860 nan 8.190 nan 0.000 0.461 79 A N -1.479 121.266 122.820 -0.125 0.000 2.131 79 A HA -0.222 4.085 4.320 -0.021 0.000 0.220 79 A C 2.111 179.475 177.584 -0.366 0.000 1.158 79 A CA 2.340 54.280 52.037 -0.161 0.000 0.665 79 A CB -0.507 18.393 19.000 -0.167 0.000 0.795 79 A HN 0.630 nan 8.150 nan 0.000 0.460 80 M N -1.343 118.027 119.600 -0.383 0.000 2.216 80 M HA 0.029 4.497 4.480 -0.021 0.000 0.264 80 M C 2.598 178.813 176.300 -0.142 0.000 1.080 80 M CA 1.133 56.269 55.300 -0.273 0.000 1.153 80 M CB -0.344 32.135 32.600 -0.201 0.000 1.356 80 M HN 0.409 nan 8.290 nan 0.000 0.432 81 A N 1.096 123.848 122.820 -0.113 0.000 1.855 81 A HA -0.091 4.216 4.320 -0.021 0.000 0.215 81 A C 2.109 179.664 177.584 -0.047 0.000 1.191 81 A CA 1.320 53.317 52.037 -0.067 0.000 0.613 81 A CB -0.980 17.985 19.000 -0.058 0.000 0.829 81 A HN 0.371 nan 8.150 nan 0.000 0.442 82 L N -2.046 119.153 121.223 -0.040 0.000 1.937 82 L HA 0.021 4.349 4.340 -0.021 0.000 0.213 82 L C 2.292 179.149 176.870 -0.022 0.000 1.077 82 L CA 1.738 56.570 54.840 -0.013 0.000 0.758 82 L CB -0.618 41.453 42.059 0.020 0.000 0.888 82 L HN 0.622 nan 8.230 nan 0.000 0.433 83 G N -2.970 105.808 108.800 -0.037 0.000 4.426 83 G HA2 -0.151 3.796 3.960 -0.021 0.000 0.182 83 G HA3 -0.151 3.796 3.960 -0.021 0.000 0.182 83 G C 0.772 175.635 174.900 -0.062 0.000 1.373 83 G CA 0.090 45.165 45.100 -0.042 0.000 0.879 83 G HN -0.008 nan 8.290 nan 0.000 0.294 84 V N 2.210 122.102 119.914 -0.036 0.000 2.334 84 V HA -0.477 3.631 4.120 -0.021 0.000 0.236 84 V C 2.476 178.499 176.094 -0.119 0.000 1.214 84 V CA 3.332 65.606 62.300 -0.042 0.000 1.105 84 V CB -1.602 30.256 31.823 0.058 0.000 1.120 84 V HN 0.737 nan 8.190 nan 0.000 0.486 85 E N 1.342 121.409 120.200 -0.222 0.000 2.068 85 E HA -0.298 4.039 4.350 -0.021 0.000 0.207 85 E C 1.573 178.111 176.600 -0.104 0.000 1.032 85 E CA 2.124 58.310 56.400 -0.355 0.000 0.839 85 E CB -0.740 28.719 29.700 -0.403 0.000 0.758 85 E HN 0.857 nan 8.360 nan 0.000 0.457 86 D N 0.537 120.913 120.400 -0.040 0.000 2.149 86 D HA -0.175 4.452 4.640 -0.021 0.000 0.194 86 D C 1.598 177.893 176.300 -0.010 0.000 1.001 86 D CA 1.562 55.567 54.000 0.008 0.000 0.849 86 D CB -0.087 40.713 40.800 -0.001 0.000 0.939 86 D HN 0.144 nan 8.370 nan 0.000 0.449 87 K N 0.090 120.460 120.400 -0.051 0.000 2.305 87 K HA 0.029 4.336 4.320 -0.021 0.000 0.199 87 K C 1.747 178.270 176.600 -0.128 0.000 1.047 87 K CA 0.571 56.815 56.287 -0.072 0.000 0.976 87 K CB 0.593 33.051 32.500 -0.070 0.000 0.765 87 K HN 0.212 nan 8.250 nan 0.000 0.474 88 V N -2.307 117.496 119.914 -0.185 0.000 3.307 88 V HA -0.007 4.100 4.120 -0.021 0.000 0.253 88 V C 1.882 177.931 176.094 -0.076 0.000 1.149 88 V CA 0.554 62.661 62.300 -0.321 0.000 1.112 88 V CB -0.274 31.098 31.823 -0.752 0.000 0.777 88 V HN 0.031 nan 8.190 nan 0.000 0.464 89 T N 2.176 116.797 114.554 0.112 0.000 2.565 89 T HA -0.253 4.085 4.350 -0.021 0.000 0.265 89 T C 1.908 176.844 174.700 0.394 0.000 1.082 89 T CA 2.651 64.973 62.100 0.369 0.000 1.173 89 T CB -0.434 68.627 68.868 0.321 0.000 0.864 89 T HN 0.394 nan 8.240 nan 0.000 0.425 90 V N 2.503 122.563 119.914 0.242 0.000 2.239 90 V HA -0.089 4.018 4.120 -0.021 0.000 0.242 90 V C -0.437 175.779 176.094 0.203 0.000 1.038 90 V CA 1.536 63.978 62.300 0.236 0.000 1.002 90 V CB -1.898 29.986 31.823 0.101 0.000 0.641 90 V HN 0.327 nan 8.190 nan 0.000 0.449 91 P HA -0.232 nan 4.420 nan 0.000 0.218 91 P C 1.985 179.301 177.300 0.026 0.000 1.165 91 P CA 1.845 64.954 63.100 0.016 0.000 0.922 91 P CB -0.178 31.471 31.700 -0.086 0.000 0.794 92 L N -2.996 118.200 121.223 -0.046 0.000 2.012 92 L HA -0.207 4.120 4.340 -0.021 0.000 0.210 92 L C 2.635 179.520 176.870 0.024 0.000 1.073 92 L CA 1.455 56.200 54.840 -0.158 0.000 0.748 92 L CB -0.933 40.849 42.059 -0.460 0.000 0.891 92 L HN -0.141 nan 8.230 nan 0.000 0.431 93 F N 0.644 120.716 119.950 0.203 0.000 2.011 93 F HA -0.278 4.237 4.527 -0.021 0.000 0.296 93 F C 2.756 178.698 175.800 0.237 0.000 1.144 93 F CA 1.712 59.923 58.000 0.352 0.000 1.185 93 F CB -0.561 38.625 39.000 0.310 0.000 0.961 93 F HN 0.070 nan 8.300 nan 0.000 0.485 94 E N 0.050 120.519 120.200 0.448 0.000 2.114 94 E HA -0.233 4.105 4.350 -0.021 0.000 0.199 94 E C 2.448 179.136 176.600 0.147 0.000 1.008 94 E CA 1.284 57.843 56.400 0.265 0.000 0.810 94 E CB -1.115 28.698 29.700 0.187 0.000 0.739 94 E HN 0.517 nan 8.360 nan 0.000 0.456 95 G N 1.249 110.110 108.800 0.101 0.000 2.545 95 G HA2 -0.282 3.666 3.960 -0.021 0.000 0.217 95 G HA3 -0.282 3.666 3.960 -0.021 0.000 0.217 95 G C 1.836 176.743 174.900 0.012 0.000 1.218 95 G CA 1.841 46.957 45.100 0.026 0.000 0.787 95 G HN 0.229 nan 8.290 nan 0.000 0.571 96 V N 0.184 120.092 119.914 -0.010 0.000 2.307 96 V HA -0.183 3.925 4.120 -0.021 0.000 0.245 96 V C 2.766 178.838 176.094 -0.036 0.000 1.045 96 V CA 2.224 64.473 62.300 -0.085 0.000 1.024 96 V CB -0.704 30.973 31.823 -0.244 0.000 0.651 96 V HN 0.397 nan 8.190 nan 0.000 0.449 97 Q N -0.255 119.576 119.800 0.052 0.000 2.042 97 Q HA -0.042 4.285 4.340 -0.021 0.000 0.194 97 Q C 2.393 178.397 176.000 0.006 0.000 0.978 97 Q CA 0.922 56.758 55.803 0.054 0.000 0.828 97 Q CB -0.093 28.723 28.738 0.130 0.000 0.901 97 Q HN 0.467 nan 8.270 nan 0.000 0.461 98 K N 0.355 120.751 120.400 -0.007 0.000 2.005 98 K HA -0.083 4.224 4.320 -0.021 0.000 0.206 98 K C 2.184 178.778 176.600 -0.010 0.000 1.044 98 K CA 1.709 57.962 56.287 -0.057 0.000 0.942 98 K CB -0.041 32.411 32.500 -0.080 0.000 0.727 98 K HN 0.286 nan 8.250 nan 0.000 0.439 99 T N -1.230 113.336 114.554 0.019 0.000 3.055 99 T HA -0.038 4.299 4.350 -0.021 0.000 0.265 99 T C 0.448 175.158 174.700 0.017 0.000 1.111 99 T CA 0.477 62.589 62.100 0.019 0.000 1.118 99 T CB -0.114 68.770 68.868 0.027 0.000 0.909 99 T HN 0.364 nan 8.240 nan 0.000 0.501 100 Q N 0.553 120.364 119.800 0.018 0.000 2.481 100 Q HA -0.188 4.139 4.340 -0.021 0.000 0.272 100 Q C 0.827 176.840 176.000 0.023 0.000 1.157 100 Q CA 1.060 56.876 55.803 0.022 0.000 0.935 100 Q CB -2.549 26.203 28.738 0.025 0.000 1.338 100 Q HN 0.909 nan 8.270 nan 0.000 0.494 101 T N -3.696 110.868 114.554 0.018 0.000 3.001 101 T HA 0.364 4.702 4.350 -0.021 0.000 0.251 101 T C 0.692 175.401 174.700 0.016 0.000 1.040 101 T CA -0.193 61.917 62.100 0.016 0.000 0.985 101 T CB 0.423 69.298 68.868 0.012 0.000 1.011 101 T HN 0.262 nan 8.240 nan 0.000 0.509 102 I N 1.475 122.052 120.570 0.010 0.000 2.396 102 I HA 0.486 4.644 4.170 -0.021 0.000 0.292 102 I C 1.222 177.360 176.117 0.035 0.000 0.999 102 I CA -0.719 60.589 61.300 0.012 0.000 1.310 102 I CB 1.578 39.566 38.000 -0.019 0.000 1.404 102 I HN 0.061 nan 8.210 nan 0.000 0.496 103 R N 2.131 122.661 120.500 0.050 0.000 3.062 103 R HA 0.135 4.463 4.340 -0.021 0.000 0.161 103 R C -0.039 176.311 176.300 0.084 0.000 0.778 103 R CA 0.075 56.218 56.100 0.071 0.000 1.168 103 R CB 0.605 30.940 30.300 0.059 0.000 1.618 103 R HN 0.739 nan 8.270 nan 0.000 0.566 104 S N -0.627 115.116 115.700 0.072 0.000 2.638 104 S HA 0.614 5.071 4.470 -0.021 0.000 0.302 104 S C 0.936 175.589 174.600 0.088 0.000 1.096 104 S CA -0.289 57.958 58.200 0.077 0.000 0.953 104 S CB 2.062 65.294 63.200 0.054 0.000 1.107 104 S HN 0.192 nan 8.310 nan 0.000 0.503 105 A N 1.544 124.424 122.820 0.100 0.000 1.971 105 A HA -0.118 4.189 4.320 -0.021 0.000 0.222 105 A C 2.345 179.980 177.584 0.085 0.000 1.182 105 A CA 2.506 54.615 52.037 0.120 0.000 0.649 105 A CB -1.547 17.493 19.000 0.066 0.000 0.818 105 A HN 0.939 nan 8.150 nan 0.000 0.458 106 S N -0.702 115.022 115.700 0.040 0.000 2.368 106 S HA -0.154 4.304 4.470 -0.021 0.000 0.224 106 S C 1.621 176.247 174.600 0.043 0.000 1.029 106 S CA 1.543 59.760 58.200 0.028 0.000 0.988 106 S CB -0.503 62.701 63.200 0.007 0.000 0.838 106 S HN 0.605 nan 8.310 nan 0.000 0.462 107 D N 1.161 121.588 120.400 0.045 0.000 2.123 107 D HA -0.075 4.552 4.640 -0.021 0.000 0.196 107 D C 1.715 178.042 176.300 0.045 0.000 0.992 107 D CA 1.206 55.228 54.000 0.037 0.000 0.833 107 D CB -0.231 40.590 40.800 0.035 0.000 0.954 107 D HN 0.450 nan 8.370 nan 0.000 0.455 108 I N 0.001 120.620 120.570 0.083 0.000 2.193 108 I HA -0.186 3.972 4.170 -0.021 0.000 0.240 108 I C 2.501 178.717 176.117 0.164 0.000 1.084 108 I CA 0.612 61.990 61.300 0.130 0.000 1.365 108 I CB -0.257 37.866 38.000 0.204 0.000 1.064 108 I HN -0.091 nan 8.210 nan 0.000 0.410 109 R N 1.229 121.819 120.500 0.150 0.000 2.196 109 R HA -0.312 4.016 4.340 -0.021 0.000 0.244 109 R C 1.890 178.162 176.300 -0.046 0.000 1.121 109 R CA 2.761 58.886 56.100 0.042 0.000 0.930 109 R CB -0.628 29.751 30.300 0.130 0.000 0.890 109 R HN 0.368 nan 8.270 nan 0.000 0.435 110 D N -0.406 119.998 120.400 0.006 0.000 2.182 110 D HA -0.113 4.514 4.640 -0.021 0.000 0.201 110 D C 1.894 178.179 176.300 -0.024 0.000 0.986 110 D CA 1.391 55.385 54.000 -0.010 0.000 0.847 110 D CB -0.071 40.728 40.800 -0.002 0.000 0.942 110 D HN 0.228 nan 8.370 nan 0.000 0.467 111 V N 0.285 120.185 119.914 -0.023 0.000 2.809 111 V HA -0.148 3.959 4.120 -0.021 0.000 0.256 111 V C 1.975 177.949 176.094 -0.199 0.000 1.080 111 V CA 0.907 63.149 62.300 -0.097 0.000 1.102 111 V CB -0.633 31.116 31.823 -0.122 0.000 0.705 111 V HN 0.014 nan 8.190 nan 0.000 0.475 112 F N -0.179 119.629 119.950 -0.237 0.000 2.094 112 F HA 0.012 4.527 4.527 -0.021 0.000 0.291 112 F C 2.122 177.798 175.800 -0.206 0.000 1.109 112 F CA 1.325 59.157 58.000 -0.280 0.000 1.221 112 F CB -0.577 38.093 39.000 -0.551 0.000 1.014 112 F HN -0.009 nan 8.300 nan 0.000 0.473 113 I N 0.790 121.351 120.570 -0.016 0.000 2.132 113 I HA -0.468 3.689 4.170 -0.021 0.000 0.238 113 I C 2.289 178.393 176.117 -0.021 0.000 1.012 113 I CA 1.811 63.100 61.300 -0.018 0.000 1.288 113 I CB -0.637 37.352 38.000 -0.018 0.000 0.997 113 I HN 0.179 nan 8.210 nan 0.000 0.402 114 N N 0.188 118.866 118.700 -0.037 0.000 2.149 114 N HA -0.137 4.591 4.740 -0.021 0.000 0.188 114 N C 1.480 176.962 175.510 -0.047 0.000 1.019 114 N CA 1.635 54.661 53.050 -0.039 0.000 0.857 114 N CB -0.314 38.145 38.487 -0.046 0.000 0.997 114 N HN 0.462 nan 8.380 nan 0.000 0.426 115 A N -0.015 122.762 122.820 -0.072 0.000 2.291 115 A HA 0.403 4.711 4.320 -0.021 0.000 0.220 115 A C 1.072 178.630 177.584 -0.045 0.000 1.262 115 A CA 0.563 52.554 52.037 -0.076 0.000 0.867 115 A CB -0.418 18.499 19.000 -0.138 0.000 0.888 115 A HN 0.326 nan 8.150 nan 0.000 0.487 116 G N -0.792 107.994 108.800 -0.023 0.000 2.270 116 G HA2 -0.137 3.811 3.960 -0.021 0.000 0.224 116 G HA3 -0.137 3.811 3.960 -0.021 0.000 0.224 116 G C -0.398 174.510 174.900 0.015 0.000 1.079 116 G CA 0.035 45.132 45.100 -0.006 0.000 0.807 116 G HN 0.390 nan 8.290 nan 0.000 0.492 117 I N 0.037 120.623 120.570 0.027 0.000 2.509 117 I HA 0.439 4.597 4.170 -0.021 0.000 0.293 117 I C 0.107 176.251 176.117 0.046 0.000 1.020 117 I CA -1.031 60.304 61.300 0.059 0.000 1.088 117 I CB 1.855 39.928 38.000 0.121 0.000 1.267 117 I HN -0.164 nan 8.210 nan 0.000 0.430 118 K N 4.200 124.636 120.400 0.059 0.000 2.284 118 K HA 0.233 4.540 4.320 -0.021 0.000 0.287 118 K C 1.247 177.895 176.600 0.081 0.000 1.081 118 K CA -0.033 56.286 56.287 0.053 0.000 0.910 118 K CB 1.233 33.758 32.500 0.043 0.000 1.088 118 K HN 0.925 nan 8.250 nan 0.000 0.478 119 G N 3.086 111.926 108.800 0.066 0.000 2.657 119 G HA2 -0.323 3.625 3.960 -0.021 0.000 0.224 119 G HA3 -0.323 3.625 3.960 -0.021 0.000 0.224 119 G C 1.196 176.157 174.900 0.102 0.000 1.086 119 G CA 1.199 46.353 45.100 0.091 0.000 0.730 119 G HN 0.702 nan 8.290 nan 0.000 0.602 120 E N 0.603 120.842 120.200 0.066 0.000 2.079 120 E HA -0.021 4.316 4.350 -0.021 0.000 0.191 120 E C 2.087 178.720 176.600 0.055 0.000 0.961 120 E CA 1.009 57.432 56.400 0.038 0.000 0.823 120 E CB -0.822 28.886 29.700 0.013 0.000 0.789 120 E HN 0.462 nan 8.360 nan 0.000 0.459 121 E N -0.384 119.857 120.200 0.068 0.000 2.171 121 E HA -0.225 4.113 4.350 -0.021 0.000 0.197 121 E C 2.018 178.679 176.600 0.103 0.000 0.997 121 E CA 1.177 57.617 56.400 0.065 0.000 0.810 121 E CB -0.273 29.463 29.700 0.060 0.000 0.738 121 E HN 0.316 nan 8.360 nan 0.000 0.467 122 Y N 1.910 122.203 120.300 -0.012 0.000 2.070 122 Y HA -0.219 4.319 4.550 -0.021 0.000 0.279 122 Y C 1.526 177.443 175.900 0.027 0.000 1.134 122 Y CA 2.387 60.469 58.100 -0.030 0.000 1.113 122 Y CB -0.550 37.873 38.460 -0.062 0.000 0.981 122 Y HN 0.016 nan 8.280 nan 0.000 0.487 123 D N 0.069 120.376 120.400 -0.155 0.000 2.263 123 D HA -0.074 4.553 4.640 -0.021 0.000 0.208 123 D C 1.976 178.226 176.300 -0.083 0.000 0.971 123 D CA 1.197 55.050 54.000 -0.244 0.000 0.867 123 D CB -0.251 40.422 40.800 -0.212 0.000 0.929 123 D HN 0.482 nan 8.370 nan 0.000 0.492 124 A N 0.061 122.863 122.820 -0.031 0.000 2.072 124 A HA 0.367 4.674 4.320 -0.021 0.000 0.216 124 A C 1.987 179.570 177.584 -0.002 0.000 1.156 124 A CA 1.136 53.166 52.037 -0.013 0.000 0.701 124 A CB 0.068 19.065 19.000 -0.004 0.000 0.816 124 A HN 0.218 nan 8.150 nan 0.000 0.458 125 A N -2.066 120.757 122.820 0.003 0.000 2.419 125 A HA 0.234 4.541 4.320 -0.021 0.000 0.233 125 A C 1.552 179.132 177.584 -0.006 0.000 1.217 125 A CA 0.243 52.280 52.037 0.001 0.000 0.944 125 A CB -0.536 18.463 19.000 -0.002 0.000 1.025 125 A HN 0.717 nan 8.150 nan 0.000 0.524 126 W N 1.981 123.125 121.300 -0.260 0.000 2.322 126 W HA -0.190 4.458 4.660 -0.021 0.000 0.326 126 W C 1.060 177.483 176.519 -0.159 0.000 1.224 126 W CA 2.104 59.260 57.345 -0.317 0.000 1.257 126 W CB -0.644 28.494 29.460 -0.537 0.000 1.174 126 W HN 0.380 nan 8.180 nan 0.000 0.460 127 N N 1.316 120.210 118.700 0.323 0.000 2.459 127 N HA -0.115 4.612 4.740 -0.021 0.000 0.181 127 N C 1.102 176.708 175.510 0.160 0.000 1.046 127 N CA 1.091 54.298 53.050 0.261 0.000 0.904 127 N CB -0.477 38.152 38.487 0.237 0.000 0.964 127 N HN 0.087 nan 8.380 nan 0.000 0.444 128 S N 0.278 116.037 115.700 0.098 0.000 2.537 128 S HA -0.087 4.370 4.470 -0.021 0.000 0.280 128 S C 1.074 175.826 174.600 0.254 0.000 1.335 128 S CA -0.175 58.085 58.200 0.100 0.000 1.025 128 S CB 0.229 63.452 63.200 0.038 0.000 0.836 128 S HN 0.041 nan 8.310 nan 0.000 0.523 129 F N 1.134 121.067 119.950 -0.028 0.000 2.456 129 F HA 0.126 4.641 4.527 -0.021 0.000 0.298 129 F C 2.080 177.857 175.800 -0.038 0.000 1.104 129 F CA -0.202 57.780 58.000 -0.030 0.000 1.435 129 F CB -0.827 38.161 39.000 -0.020 0.000 1.078 129 F HN 0.437 nan 8.300 nan 0.000 0.546 130 V N -0.926 119.075 119.914 0.145 0.000 3.620 130 V HA 0.003 4.111 4.120 -0.021 0.000 0.286 130 V C 1.372 177.468 176.094 0.003 0.000 1.288 130 V CA 0.539 62.871 62.300 0.054 0.000 1.178 130 V CB 0.037 31.881 31.823 0.035 0.000 0.986 130 V HN 0.061 nan 8.190 nan 0.000 0.431 131 V N -1.205 118.705 119.914 -0.008 0.000 3.502 131 V HA 0.168 4.276 4.120 -0.021 0.000 0.288 131 V C 2.064 178.093 176.094 -0.110 0.000 1.461 131 V CA 0.235 62.488 62.300 -0.077 0.000 1.029 131 V CB 0.631 32.376 31.823 -0.130 0.000 0.843 131 V HN 0.334 nan 8.190 nan 0.000 0.438 132 K N 0.355 120.709 120.400 -0.075 0.000 2.103 132 K HA -0.040 4.268 4.320 -0.021 0.000 0.204 132 K C 2.385 178.925 176.600 -0.101 0.000 1.052 132 K CA 1.553 57.774 56.287 -0.109 0.000 0.945 132 K CB -0.386 32.034 32.500 -0.133 0.000 0.722 132 K HN 0.464 nan 8.250 nan 0.000 0.443 133 S N 1.098 116.748 115.700 -0.083 0.000 2.348 133 S HA -0.137 4.321 4.470 -0.021 0.000 0.221 133 S C 1.991 176.566 174.600 -0.042 0.000 1.033 133 S CA 0.885 59.047 58.200 -0.062 0.000 1.010 133 S CB -0.148 63.028 63.200 -0.040 0.000 0.891 133 S HN 0.088 nan 8.310 nan 0.000 0.442 134 L N 1.625 122.823 121.223 -0.042 0.000 2.079 134 L HA -0.026 4.301 4.340 -0.021 0.000 0.210 134 L C 2.622 179.476 176.870 -0.027 0.000 1.081 134 L CA 1.188 56.005 54.840 -0.039 0.000 0.752 134 L CB -1.278 40.744 42.059 -0.061 0.000 0.896 134 L HN 0.233 nan 8.230 nan 0.000 0.433 135 V N -0.554 119.334 119.914 -0.045 0.000 2.255 135 V HA -0.353 3.755 4.120 -0.021 0.000 0.247 135 V C 2.622 178.715 176.094 -0.001 0.000 1.051 135 V CA 1.671 63.953 62.300 -0.031 0.000 1.018 135 V CB -0.926 30.851 31.823 -0.077 0.000 0.641 135 V HN 0.537 nan 8.190 nan 0.000 0.445 136 A N -1.209 121.600 122.820 -0.017 0.000 1.848 136 A HA -0.397 3.911 4.320 -0.021 0.000 0.217 136 A C 2.069 179.677 177.584 0.039 0.000 1.220 136 A CA 2.541 54.575 52.037 -0.004 0.000 0.645 136 A CB -1.040 17.944 19.000 -0.025 0.000 0.842 136 A HN 0.591 nan 8.150 nan 0.000 0.451 137 Q N -1.110 118.721 119.800 0.051 0.000 2.293 137 Q HA -0.368 3.959 4.340 -0.021 0.000 0.218 137 Q C 2.320 178.469 176.000 0.248 0.000 1.015 137 Q CA 2.524 58.398 55.803 0.118 0.000 0.941 137 Q CB -0.269 28.545 28.738 0.127 0.000 0.979 137 Q HN 0.840 nan 8.270 nan 0.000 0.416 138 Q N -0.347 119.625 119.800 0.287 0.000 1.994 138 Q HA -0.157 4.171 4.340 -0.021 0.000 0.198 138 Q C 1.944 178.038 176.000 0.157 0.000 0.976 138 Q CA 1.327 57.368 55.803 0.397 0.000 0.828 138 Q CB -0.084 28.837 28.738 0.304 0.000 0.894 138 Q HN 0.434 nan 8.270 nan 0.000 0.432 139 E N 1.005 121.246 120.200 0.068 0.000 2.085 139 E HA -0.188 4.150 4.350 -0.021 0.000 0.194 139 E C 2.014 178.606 176.600 -0.013 0.000 0.994 139 E CA 0.899 57.297 56.400 -0.003 0.000 0.801 139 E CB 0.016 29.702 29.700 -0.023 0.000 0.743 139 E HN 0.069 nan 8.360 nan 0.000 0.453 140 K N 0.587 120.987 120.400 0.000 0.000 2.155 140 K HA -0.027 4.280 4.320 -0.021 0.000 0.203 140 K C 1.945 178.518 176.600 -0.046 0.000 1.052 140 K CA 1.051 57.324 56.287 -0.023 0.000 0.948 140 K CB -0.021 32.470 32.500 -0.015 0.000 0.728 140 K HN 0.117 nan 8.250 nan 0.000 0.448 141 A N 0.613 123.397 122.820 -0.061 0.000 2.014 141 A HA 0.023 4.330 4.320 -0.021 0.000 0.218 141 A C 2.203 179.775 177.584 -0.020 0.000 1.163 141 A CA 1.528 53.488 52.037 -0.128 0.000 0.652 141 A CB -0.305 18.475 19.000 -0.366 0.000 0.808 141 A HN 0.370 nan 8.150 nan 0.000 0.449 142 A N -0.220 122.621 122.820 0.036 0.000 1.898 142 A HA 0.348 4.656 4.320 -0.021 0.000 0.214 142 A C 2.361 179.806 177.584 -0.232 0.000 1.183 142 A CA 1.400 53.331 52.037 -0.178 0.000 0.622 142 A CB -0.809 18.069 19.000 -0.204 0.000 0.824 142 A HN 0.963 nan 8.150 nan 0.000 0.444 143 A N -0.598 122.141 122.820 -0.134 0.000 2.172 143 A HA -0.054 4.253 4.320 -0.021 0.000 0.216 143 A C 1.526 179.051 177.584 -0.098 0.000 1.154 143 A CA 1.795 53.770 52.037 -0.103 0.000 0.701 143 A CB -0.375 18.583 19.000 -0.070 0.000 0.789 143 A HN 0.427 nan 8.150 nan 0.000 0.465 144 D N -1.266 119.066 120.400 -0.115 0.000 2.338 144 D HA 0.042 4.669 4.640 -0.021 0.000 0.208 144 D C 1.118 177.338 176.300 -0.133 0.000 0.997 144 D CA 1.228 55.164 54.000 -0.107 0.000 0.880 144 D CB 0.443 41.181 40.800 -0.103 0.000 0.980 144 D HN 0.340 nan 8.370 nan 0.000 0.509 145 V N -0.761 119.025 119.914 -0.213 0.000 2.852 145 V HA 0.266 4.373 4.120 -0.021 0.000 0.359 145 V C -0.279 175.740 176.094 -0.126 0.000 1.244 145 V CA -0.586 61.580 62.300 -0.222 0.000 1.371 145 V CB -0.389 31.071 31.823 -0.605 0.000 1.491 145 V HN 0.062 nan 8.190 nan 0.000 0.603 146 Q N 0.134 119.881 119.800 -0.089 0.000 2.402 146 Q HA -0.229 4.099 4.340 -0.021 0.000 0.356 146 Q C -0.029 175.958 176.000 -0.020 0.000 1.344 146 Q CA 0.585 56.364 55.803 -0.041 0.000 1.062 146 Q CB -0.919 27.821 28.738 0.002 0.000 1.268 146 Q HN 0.751 nan 8.270 nan 0.000 0.383 147 L N 0.319 121.476 121.223 -0.111 0.000 2.426 147 L HA 0.017 4.345 4.340 -0.021 0.000 0.271 147 L C 1.350 178.224 176.870 0.007 0.000 1.169 147 L CA 0.775 55.559 54.840 -0.092 0.000 0.836 147 L CB 0.639 42.459 42.059 -0.399 0.000 1.112 147 L HN 0.230 nan 8.230 nan 0.000 0.465 148 R N 2.786 123.303 120.500 0.028 0.000 2.225 148 R HA 0.416 4.744 4.340 -0.021 0.000 0.194 148 R C 0.369 176.624 176.300 -0.075 0.000 0.949 148 R CA 0.276 56.366 56.100 -0.015 0.000 1.088 148 R CB 0.589 30.860 30.300 -0.049 0.000 1.106 148 R HN 0.809 nan 8.270 nan 0.000 0.566 149 G N 0.286 109.098 108.800 0.021 0.000 2.706 149 G HA2 0.516 4.463 3.960 -0.021 0.000 0.307 149 G HA3 0.516 4.463 3.960 -0.021 0.000 0.307 149 G C -1.458 173.515 174.900 0.121 0.000 1.307 149 G CA -0.371 44.755 45.100 0.043 0.000 0.790 149 G HN -0.018 nan 8.290 nan 0.000 0.503 150 V N -2.451 117.527 119.914 0.107 0.000 3.087 150 V HA 0.734 4.841 4.120 -0.021 0.000 0.306 150 V C -2.439 173.704 176.094 0.082 0.000 1.187 150 V CA -1.777 60.593 62.300 0.116 0.000 0.999 150 V CB 1.145 33.081 31.823 0.188 0.000 1.049 150 V HN 0.697 nan 8.190 nan 0.000 0.431 151 P HA 0.438 nan 4.420 nan 0.000 0.279 151 P C -0.279 176.996 177.300 -0.042 0.000 1.278 151 P CA 0.647 63.695 63.100 -0.086 0.000 0.846 151 P CB 0.125 31.518 31.700 -0.512 0.000 1.218 152 A N -1.978 120.792 122.820 -0.083 0.000 2.272 152 A HA 0.435 4.742 4.320 -0.021 0.000 0.286 152 A C -0.901 176.699 177.584 0.028 0.000 0.977 152 A CA -0.533 51.489 52.037 -0.025 0.000 0.822 152 A CB -0.411 18.623 19.000 0.056 0.000 0.955 152 A HN 0.410 nan 8.150 nan 0.000 0.349 153 M N 0.838 120.404 119.600 -0.058 0.000 2.705 153 M HA 0.989 5.456 4.480 -0.021 0.000 0.272 153 M C -1.408 174.777 176.300 -0.193 0.000 1.172 153 M CA -0.516 54.824 55.300 0.066 0.000 0.901 153 M CB 1.227 33.954 32.600 0.211 0.000 1.516 153 M HN 0.746 nan 8.290 nan 0.000 0.530 154 F N -0.232 119.804 119.950 0.144 0.000 2.652 154 F HA 0.394 4.909 4.527 -0.019 0.000 0.320 154 F C -1.188 174.666 175.800 0.091 0.000 1.115 154 F CA -0.964 57.106 58.000 0.118 0.000 1.053 154 F CB 1.071 40.128 39.000 0.096 0.000 1.297 154 F HN 0.109 nan 8.300 nan 0.000 0.471 155 V N 3.222 123.295 119.914 0.266 0.000 2.532 155 V HA 0.340 4.447 4.120 -0.021 0.000 0.295 155 V C 0.242 176.405 176.094 0.115 0.000 1.041 155 V CA -1.076 61.339 62.300 0.192 0.000 0.926 155 V CB 1.583 33.535 31.823 0.215 0.000 0.992 155 V HN 0.874 nan 8.190 nan 0.000 0.457 156 N N 2.447 121.185 118.700 0.064 0.000 2.644 156 N HA -0.230 4.498 4.740 -0.021 0.000 0.248 156 N C 1.091 176.561 175.510 -0.066 0.000 1.150 156 N CA 1.338 54.382 53.050 -0.010 0.000 0.727 156 N CB -1.190 37.281 38.487 -0.027 0.000 1.091 156 N HN 1.633 nan 8.380 nan 0.000 0.556 157 G N -0.021 108.763 108.800 -0.027 0.000 2.366 157 G HA2 -0.341 3.607 3.960 -0.021 0.000 0.299 157 G HA3 -0.341 3.607 3.960 -0.021 0.000 0.299 157 G C 0.554 175.387 174.900 -0.111 0.000 1.020 157 G CA 1.238 46.304 45.100 -0.056 0.000 1.026 157 G HN 0.655 nan 8.290 nan 0.000 0.512 158 K N -1.613 118.680 120.400 -0.179 0.000 2.563 158 K HA 0.136 4.443 4.320 -0.021 0.000 0.189 158 K C -0.716 175.534 176.600 -0.584 0.000 1.803 158 K CA 0.064 56.074 56.287 -0.461 0.000 1.139 158 K CB 0.901 32.926 32.500 -0.792 0.000 1.648 158 K HN 0.344 nan 8.250 nan 0.000 0.583 159 Y N 1.891 122.255 120.300 0.107 0.000 2.333 159 Y HA 0.359 4.898 4.550 -0.019 0.000 0.324 159 Y C 0.147 176.115 175.900 0.114 0.000 1.033 159 Y CA -0.989 57.175 58.100 0.108 0.000 1.224 159 Y CB 1.364 39.805 38.460 -0.032 0.000 1.120 159 Y HN -0.010 nan 8.280 nan 0.000 0.457 160 Q N 2.425 122.356 119.800 0.219 0.000 2.967 160 Q HA 0.243 4.571 4.340 -0.021 0.000 0.201 160 Q C -1.112 174.885 176.000 -0.005 0.000 1.148 160 Q CA 0.039 55.795 55.803 -0.078 0.000 1.177 160 Q CB 0.549 29.223 28.738 -0.106 0.000 1.323 160 Q HN 0.693 nan 8.270 nan 0.000 0.676 161 L N 1.688 122.840 121.223 -0.118 0.000 2.341 161 L HA 0.478 4.805 4.340 -0.021 0.000 0.267 161 L C -1.039 175.838 176.870 0.012 0.000 1.009 161 L CA -0.597 54.235 54.840 -0.014 0.000 0.819 161 L CB 2.041 44.089 42.059 -0.019 0.000 1.323 161 L HN 0.802 nan 8.230 nan 0.000 0.425 162 N N 3.022 121.743 118.700 0.034 0.000 2.577 162 N HA 0.315 5.043 4.740 -0.021 0.000 0.275 162 N C -2.370 173.196 175.510 0.092 0.000 1.091 162 N CA -1.213 51.873 53.050 0.059 0.000 0.843 162 N CB 2.595 41.105 38.487 0.037 0.000 1.295 162 N HN 0.205 nan 8.380 nan 0.000 0.530 163 P HA 0.036 nan 4.420 nan 0.000 0.227 163 P C 0.897 178.283 177.300 0.143 0.000 1.161 163 P CA 0.736 64.047 63.100 0.353 0.000 0.788 163 P CB 0.662 32.697 31.700 0.559 0.000 0.822 164 Q N -0.087 119.751 119.800 0.063 0.000 2.245 164 Q HA 0.067 4.395 4.340 -0.021 0.000 0.201 164 Q C 1.963 177.949 176.000 -0.022 0.000 0.955 164 Q CA 1.316 57.114 55.803 -0.009 0.000 0.870 164 Q CB -1.548 27.187 28.738 -0.005 0.000 0.945 164 Q HN 0.236 nan 8.270 nan 0.000 0.461 165 G N 0.371 109.168 108.800 -0.005 0.000 3.318 165 G HA2 0.268 4.216 3.960 -0.021 0.000 0.230 165 G HA3 0.268 4.216 3.960 -0.021 0.000 0.230 165 G C 0.070 174.961 174.900 -0.014 0.000 1.317 165 G CA 0.082 45.166 45.100 -0.026 0.000 1.197 165 G HN 0.120 nan 8.290 nan 0.000 0.514 166 M N -1.321 118.276 119.600 -0.006 0.000 2.843 166 M HA 0.289 4.757 4.480 -0.021 0.000 0.273 166 M C -1.282 174.990 176.300 -0.047 0.000 1.286 166 M CA -1.084 54.231 55.300 0.025 0.000 0.807 166 M CB 1.358 34.068 32.600 0.183 0.000 1.684 166 M HN -0.083 nan 8.290 nan 0.000 0.458 167 D N 1.231 121.621 120.400 -0.016 0.000 2.399 167 D HA 0.229 4.856 4.640 -0.021 0.000 0.241 167 D C -0.152 176.010 176.300 -0.230 0.000 1.133 167 D CA 0.696 54.654 54.000 -0.069 0.000 0.890 167 D CB 0.847 41.650 40.800 0.003 0.000 1.201 167 D HN 0.674 nan 8.370 nan 0.000 0.432 168 T N -0.815 113.614 114.554 -0.208 0.000 3.823 168 T HA 0.295 4.632 4.350 -0.021 0.000 0.261 168 T C 0.467 175.084 174.700 -0.139 0.000 0.983 168 T CA 0.002 61.932 62.100 -0.282 0.000 1.151 168 T CB -0.627 68.067 68.868 -0.290 0.000 1.062 168 T HN 0.258 nan 8.240 nan 0.000 0.542 169 S N -0.485 115.165 115.700 -0.083 0.000 2.769 169 S HA 0.313 4.771 4.470 -0.021 0.000 0.258 169 S C 0.347 174.940 174.600 -0.011 0.000 1.080 169 S CA -0.357 57.818 58.200 -0.041 0.000 0.943 169 S CB -0.044 63.136 63.200 -0.033 0.000 0.893 169 S HN 0.349 nan 8.310 nan 0.000 0.490 170 N N 1.638 120.343 118.700 0.008 0.000 2.457 170 N HA 0.352 5.079 4.740 -0.021 0.000 0.250 170 N C 0.705 176.268 175.510 0.088 0.000 0.982 170 N CA -0.235 52.836 53.050 0.035 0.000 0.941 170 N CB 1.079 39.583 38.487 0.029 0.000 1.120 170 N HN 0.184 nan 8.380 nan 0.000 0.505 171 M N 1.296 120.940 119.600 0.075 0.000 2.077 171 M HA -0.100 4.367 4.480 -0.021 0.000 0.261 171 M C 0.999 177.335 176.300 0.059 0.000 1.070 171 M CA 1.206 56.565 55.300 0.099 0.000 1.125 171 M CB -0.802 31.819 32.600 0.034 0.000 1.339 171 M HN 0.410 nan 8.290 nan 0.000 0.409 172 D N 0.627 121.042 120.400 0.025 0.000 2.172 172 D HA -0.132 4.495 4.640 -0.021 0.000 0.196 172 D C 2.162 178.478 176.300 0.027 0.000 0.999 172 D CA 1.182 55.187 54.000 0.009 0.000 0.856 172 D CB -0.012 40.792 40.800 0.007 0.000 0.934 172 D HN 0.147 nan 8.370 nan 0.000 0.453 173 V N 0.439 120.390 119.914 0.061 0.000 2.331 173 V HA -0.147 3.961 4.120 -0.021 0.000 0.242 173 V C 2.105 178.287 176.094 0.147 0.000 1.034 173 V CA 0.852 63.200 62.300 0.079 0.000 1.027 173 V CB -0.598 31.267 31.823 0.069 0.000 0.667 173 V HN 0.077 nan 8.190 nan 0.000 0.457 174 F N 1.345 121.299 119.950 0.006 0.000 2.082 174 F HA -0.278 4.237 4.527 -0.020 0.000 0.298 174 F C 2.156 177.989 175.800 0.055 0.000 1.091 174 F CA 1.808 59.827 58.000 0.031 0.000 1.230 174 F CB -0.962 38.044 39.000 0.010 0.000 0.983 174 F HN -0.025 nan 8.300 nan 0.000 0.485 175 V N 0.794 120.638 119.914 -0.116 0.000 2.214 175 V HA -0.360 3.747 4.120 -0.021 0.000 0.244 175 V C 2.597 178.663 176.094 -0.046 0.000 1.045 175 V CA 2.382 64.554 62.300 -0.214 0.000 0.993 175 V CB -0.884 30.834 31.823 -0.176 0.000 0.633 175 V HN 0.311 nan 8.190 nan 0.000 0.449 176 Q N -0.379 119.423 119.800 0.003 0.000 2.173 176 Q HA -0.301 4.026 4.340 -0.021 0.000 0.208 176 Q C 2.093 178.135 176.000 0.069 0.000 0.989 176 Q CA 1.973 57.796 55.803 0.033 0.000 0.872 176 Q CB -0.594 28.163 28.738 0.031 0.000 0.909 176 Q HN 0.742 nan 8.270 nan 0.000 0.420 177 Q N -0.643 119.213 119.800 0.092 0.000 1.993 177 Q HA -0.198 4.129 4.340 -0.021 0.000 0.202 177 Q C 1.973 178.062 176.000 0.148 0.000 0.984 177 Q CA 1.332 57.205 55.803 0.117 0.000 0.837 177 Q CB -0.220 28.607 28.738 0.147 0.000 0.902 177 Q HN 0.363 nan 8.270 nan 0.000 0.423 178 Y N 0.397 120.706 120.300 0.016 0.000 2.102 178 Y HA -0.350 4.188 4.550 -0.021 0.000 0.280 178 Y C 2.053 177.972 175.900 0.032 0.000 1.178 178 Y CA 1.895 59.994 58.100 -0.001 0.000 1.146 178 Y CB -0.557 37.772 38.460 -0.219 0.000 0.968 178 Y HN 0.259 nan 8.280 nan 0.000 0.504 179 A N -0.269 122.699 122.820 0.247 0.000 1.855 179 A HA -0.199 4.109 4.320 -0.021 0.000 0.215 179 A C 2.103 179.772 177.584 0.141 0.000 1.191 179 A CA 1.822 53.969 52.037 0.185 0.000 0.613 179 A CB -1.009 18.052 19.000 0.101 0.000 0.829 179 A HN 0.503 nan 8.150 nan 0.000 0.442 180 D N -0.074 120.403 120.400 0.130 0.000 2.160 180 D HA -0.176 4.452 4.640 -0.021 0.000 0.189 180 D C 2.167 178.556 176.300 0.148 0.000 1.003 180 D CA 2.387 56.472 54.000 0.141 0.000 0.846 180 D CB -0.831 40.073 40.800 0.173 0.000 0.949 180 D HN 0.509 nan 8.370 nan 0.000 0.446 181 T N 0.408 115.063 114.554 0.169 0.000 2.680 181 T HA -0.167 4.171 4.350 -0.021 0.000 0.268 181 T C 2.245 176.977 174.700 0.053 0.000 1.033 181 T CA 1.487 63.675 62.100 0.147 0.000 1.152 181 T CB -0.675 68.248 68.868 0.091 0.000 0.859 181 T HN 0.020 nan 8.240 nan 0.000 0.452 182 V N 1.148 121.098 119.914 0.061 0.000 2.453 182 V HA -0.088 4.019 4.120 -0.021 0.000 0.247 182 V C 2.700 178.816 176.094 0.036 0.000 1.048 182 V CA 1.244 63.580 62.300 0.060 0.000 1.049 182 V CB -0.536 31.366 31.823 0.131 0.000 0.672 182 V HN 0.364 nan 8.190 nan 0.000 0.457 183 K N -0.152 120.280 120.400 0.052 0.000 1.978 183 K HA -0.245 4.063 4.320 -0.021 0.000 0.214 183 K C 2.261 178.850 176.600 -0.018 0.000 1.049 183 K CA 2.278 58.583 56.287 0.030 0.000 0.939 183 K CB -0.631 31.901 32.500 0.053 0.000 0.721 183 K HN 0.504 nan 8.250 nan 0.000 0.441 184 Y N 1.663 121.855 120.300 -0.181 0.000 2.096 184 Y HA -0.278 4.263 4.550 -0.015 0.000 0.276 184 Y C 1.997 177.699 175.900 -0.330 0.000 1.209 184 Y CA 2.011 59.916 58.100 -0.325 0.000 1.137 184 Y CB -0.446 37.616 38.460 -0.664 0.000 0.956 184 Y HN 0.090 nan 8.280 nan 0.000 0.506 185 L N -0.072 120.959 121.223 -0.320 0.000 2.395 185 L HA -0.114 4.213 4.340 -0.021 0.000 0.218 185 L C 2.601 179.352 176.870 -0.197 0.000 1.130 185 L CA 1.016 55.600 54.840 -0.426 0.000 0.826 185 L CB -0.578 41.287 42.059 -0.323 0.000 0.941 185 L HN 0.388 nan 8.230 nan 0.000 0.451 186 S N -0.251 115.380 115.700 -0.114 0.000 2.402 186 S HA -0.115 4.342 4.470 -0.021 0.000 0.229 186 S C 0.644 175.203 174.600 -0.068 0.000 1.021 186 S CA 0.410 58.584 58.200 -0.043 0.000 0.974 186 S CB -0.330 62.862 63.200 -0.014 0.000 0.800 186 S HN 0.414 nan 8.310 nan 0.000 0.484 187 E N 1.257 121.373 120.200 -0.140 0.000 2.173 187 E HA 0.725 5.063 4.350 -0.021 0.000 0.249 187 E C -0.547 175.912 176.600 -0.235 0.000 0.923 187 E CA -0.398 55.918 56.400 -0.141 0.000 0.754 187 E CB 1.199 30.829 29.700 -0.117 0.000 1.177 187 E HN 0.440 nan 8.360 nan 0.000 0.430 188 K N 0.000 120.305 120.400 -0.159 0.000 2.780 188 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 188 K CA 0.000 56.183 56.287 -0.173 0.000 0.838 188 K CB 0.000 32.274 32.500 -0.377 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543