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 3cbu_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKLCGFAASN YYNKVKLALL EKNVPFEEVL AWIGETDTTA TPAGKVPYXI DATA SEQUENCE TESGSLCESE VINEYLEAAY PQTPLLPRDP XQAGKVREIV TFLELYLELT DATA SEQUENCE ARELYPEAFF GGKVSDNVKE RQLKLLSRYV PAFAKLAKFS PYVAGDTFTL DATA SEQUENCE ADCAAAVHLP LVSSCTKIIY GKDLLADLPV KEYLKTLSER PSVQKVNADR DATA SEQUENCE KANTELXLSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.927 176.870 0.094 0.000 1.165 2 L CA 0.000 54.900 54.840 0.099 0.000 0.813 2 L CB 0.000 42.135 42.059 0.127 0.000 0.961 3 K N 3.035 123.467 120.400 0.053 0.000 2.265 3 K HA 0.707 5.027 4.320 0.000 0.000 0.267 3 K C -1.214 175.374 176.600 -0.020 0.000 0.994 3 K CA -0.764 55.542 56.287 0.032 0.000 0.860 3 K CB 1.962 34.465 32.500 0.005 0.000 1.099 3 K HN 0.672 nan 8.250 nan 0.000 0.448 4 L N 4.455 125.679 121.223 0.001 0.000 2.257 4 L HA 0.327 4.667 4.340 0.000 0.000 0.290 4 L C -1.207 175.618 176.870 -0.074 0.000 1.044 4 L CA -0.194 54.573 54.840 -0.121 0.000 0.810 4 L CB 0.497 42.409 42.059 -0.245 0.000 1.193 4 L HN 0.691 nan 8.230 nan 0.000 0.425 5 C N 4.447 123.594 119.300 -0.257 0.000 2.382 5 C HA 1.015 5.475 4.460 0.000 0.000 0.327 5 C C 0.815 175.682 174.990 -0.206 0.000 1.250 5 C CA 0.191 58.976 59.018 -0.389 0.000 1.707 5 C CB 0.192 27.234 27.740 -1.164 0.000 2.272 5 C HN 1.138 nan 8.230 nan 0.000 0.506 6 G N 1.769 110.516 108.800 -0.089 0.000 2.384 6 G HA2 0.378 4.338 3.960 0.000 0.000 0.150 6 G HA3 0.378 4.338 3.960 0.000 0.000 0.150 6 G C -1.366 173.285 174.900 -0.415 0.000 1.269 6 G CA -0.019 44.977 45.100 -0.173 0.000 1.094 6 G HN 1.161 nan 8.290 nan 0.000 0.467 7 F N -1.936 117.506 119.950 -0.846 0.000 2.628 7 F HA 0.811 5.338 4.527 0.000 0.000 0.309 7 F C 0.705 175.961 175.800 -0.905 0.000 1.108 7 F CA -0.332 57.157 58.000 -0.852 0.000 0.971 7 F CB 1.364 40.047 39.000 -0.529 0.000 1.279 7 F HN 1.114 nan 8.300 nan 0.000 0.441 8 A N 1.516 124.022 122.820 -0.524 0.000 2.216 8 A HA 0.271 4.591 4.320 0.000 0.000 0.214 8 A C 1.866 179.467 177.584 0.028 0.000 1.160 8 A CA 1.312 53.236 52.037 -0.188 0.000 0.725 8 A CB -1.055 17.956 19.000 0.019 0.000 0.784 8 A HN 1.200 nan 8.150 nan 0.000 0.472 9 A N -0.503 122.434 122.820 0.195 0.000 2.167 9 A HA 0.231 4.551 4.320 0.000 0.000 0.214 9 A C 1.443 179.161 177.584 0.224 0.000 1.151 9 A CA 0.829 53.024 52.037 0.264 0.000 0.735 9 A CB -0.388 18.850 19.000 0.397 0.000 0.802 9 A HN 0.527 nan 8.150 nan 0.000 0.467 10 S N 0.951 116.677 115.700 0.044 0.000 2.489 10 S HA 0.165 4.635 4.470 0.000 0.000 0.277 10 S C 1.319 175.966 174.600 0.079 0.000 1.230 10 S CA -0.219 57.973 58.200 -0.014 0.000 1.053 10 S CB 0.257 63.219 63.200 -0.396 0.000 0.955 10 S HN 0.588 nan 8.310 nan 0.000 0.488 11 N N 5.049 123.813 118.700 0.107 0.000 2.188 11 N HA -0.177 4.563 4.740 0.000 0.000 0.184 11 N C 1.141 176.647 175.510 -0.008 0.000 1.018 11 N CA 1.596 54.660 53.050 0.024 0.000 0.858 11 N CB -0.817 37.682 38.487 0.020 0.000 0.989 11 N HN 0.754 nan 8.380 nan 0.000 0.426 12 Y N 0.115 120.514 120.300 0.166 0.000 2.293 12 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 12 Y C 2.445 178.380 175.900 0.059 0.000 1.137 12 Y CA 1.011 59.193 58.100 0.137 0.000 1.202 12 Y CB -0.683 37.862 38.460 0.141 0.000 0.990 12 Y HN 0.070 nan 8.280 nan 0.000 0.537 13 Y N 1.255 121.579 120.300 0.040 0.000 2.145 13 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 13 Y C 2.002 177.860 175.900 -0.070 0.000 1.145 13 Y CA 1.772 59.830 58.100 -0.071 0.000 1.148 13 Y CB -0.474 37.873 38.460 -0.187 0.000 0.981 13 Y HN 0.044 nan 8.280 nan 0.000 0.507 14 N N 0.654 119.436 118.700 0.136 0.000 2.309 14 N HA -0.165 4.575 4.740 0.000 0.000 0.182 14 N C 1.780 177.248 175.510 -0.069 0.000 1.018 14 N CA 1.255 54.327 53.050 0.037 0.000 0.876 14 N CB -0.357 38.169 38.487 0.065 0.000 0.972 14 N HN 0.470 nan 8.380 nan 0.000 0.434 15 K N 1.003 121.352 120.400 -0.085 0.000 2.057 15 K HA -0.050 4.270 4.320 0.000 0.000 0.207 15 K C 1.657 178.198 176.600 -0.098 0.000 1.049 15 K CA 0.931 57.156 56.287 -0.104 0.000 0.931 15 K CB 0.136 32.580 32.500 -0.094 0.000 0.714 15 K HN -0.109 nan 8.250 nan 0.000 0.440 16 V N 1.436 121.267 119.914 -0.139 0.000 2.379 16 V HA -0.173 3.947 4.120 0.000 0.000 0.245 16 V C 2.393 178.290 176.094 -0.328 0.000 1.044 16 V CA 1.778 63.954 62.300 -0.207 0.000 1.036 16 V CB -0.428 31.252 31.823 -0.239 0.000 0.664 16 V HN 0.382 nan 8.190 nan 0.000 0.453 17 K N 0.055 120.217 120.400 -0.397 0.000 2.063 17 K HA -0.169 4.151 4.320 0.000 0.000 0.208 17 K C 2.146 178.596 176.600 -0.250 0.000 1.048 17 K CA 1.555 57.580 56.287 -0.436 0.000 0.928 17 K CB -0.226 32.100 32.500 -0.289 0.000 0.713 17 K HN 0.366 nan 8.250 nan 0.000 0.442 18 L N 0.268 121.414 121.223 -0.129 0.000 2.046 18 L HA -0.191 4.149 4.340 0.000 0.000 0.208 18 L C 2.611 179.464 176.870 -0.029 0.000 1.077 18 L CA 1.303 56.124 54.840 -0.033 0.000 0.747 18 L CB -0.558 41.529 42.059 0.045 0.000 0.896 18 L HN 0.312 nan 8.230 nan 0.000 0.432 19 A N 0.078 122.863 122.820 -0.058 0.000 1.877 19 A HA -0.192 4.128 4.320 0.000 0.000 0.216 19 A C 2.234 179.750 177.584 -0.112 0.000 1.186 19 A CA 1.528 53.539 52.037 -0.043 0.000 0.620 19 A CB -0.748 18.224 19.000 -0.047 0.000 0.822 19 A HN 0.355 nan 8.150 nan 0.000 0.443 20 L N -0.842 120.234 121.223 -0.245 0.000 2.046 20 L HA -0.189 4.151 4.340 0.000 0.000 0.208 20 L C 2.594 179.380 176.870 -0.141 0.000 1.077 20 L CA 1.152 55.798 54.840 -0.324 0.000 0.747 20 L CB -0.470 41.099 42.059 -0.817 0.000 0.896 20 L HN 0.375 nan 8.230 nan 0.000 0.432 21 L N -0.982 120.190 121.223 -0.086 0.000 2.072 21 L HA -0.146 4.194 4.340 0.000 0.000 0.205 21 L C 2.686 179.536 176.870 -0.034 0.000 1.079 21 L CA 0.911 55.768 54.840 0.027 0.000 0.752 21 L CB -0.488 41.600 42.059 0.047 0.000 0.906 21 L HN 0.222 nan 8.230 nan 0.000 0.436 22 E N 0.544 120.705 120.200 -0.066 0.000 2.204 22 E HA -0.200 4.150 4.350 0.000 0.000 0.195 22 E C 1.810 178.368 176.600 -0.070 0.000 0.990 22 E CA 1.150 57.488 56.400 -0.103 0.000 0.821 22 E CB 0.006 29.645 29.700 -0.102 0.000 0.750 22 E HN 0.482 nan 8.360 nan 0.000 0.477 23 K N -0.010 120.357 120.400 -0.054 0.000 2.374 23 K HA 0.074 4.394 4.320 0.000 0.000 0.196 23 K C -0.127 176.438 176.600 -0.057 0.000 1.023 23 K CA -0.012 56.246 56.287 -0.048 0.000 1.103 23 K CB 0.201 32.670 32.500 -0.052 0.000 0.848 23 K HN 0.051 nan 8.250 nan 0.000 0.528 24 N N 0.354 119.024 118.700 -0.050 0.000 2.725 24 N HA -0.152 4.588 4.740 0.000 0.000 0.249 24 N C -1.089 174.384 175.510 -0.061 0.000 1.103 24 N CA 0.261 53.291 53.050 -0.034 0.000 0.707 24 N CB -1.224 37.245 38.487 -0.030 0.000 1.043 24 N HN -0.092 nan 8.380 nan 0.000 0.553 25 V N 0.650 120.495 119.914 -0.114 0.000 2.488 25 V HA 0.273 4.393 4.120 0.000 0.000 0.277 25 V C -1.595 174.500 176.094 0.002 0.000 1.046 25 V CA -1.144 61.018 62.300 -0.229 0.000 0.986 25 V CB 0.838 32.352 31.823 -0.517 0.000 0.989 25 V HN 0.006 nan 8.190 nan 0.000 0.475 26 P HA 0.382 nan 4.420 nan 0.000 0.271 26 P C -0.896 176.497 177.300 0.155 0.000 1.216 26 P CA 0.079 63.201 63.100 0.038 0.000 0.776 26 P CB 0.300 31.994 31.700 -0.010 0.000 0.881 27 F N -1.339 118.561 119.950 -0.083 0.000 2.693 27 F HA 0.555 5.082 4.527 0.000 0.000 0.309 27 F C -1.238 174.528 175.800 -0.056 0.000 1.129 27 F CA -1.319 56.637 58.000 -0.073 0.000 0.948 27 F CB 1.453 40.394 39.000 -0.099 0.000 1.315 27 F HN 0.205 nan 8.300 nan 0.000 0.447 28 E N 1.676 121.882 120.200 0.010 0.000 2.166 28 E HA 0.276 4.626 4.350 0.000 0.000 0.275 28 E C -1.222 175.429 176.600 0.084 0.000 0.941 28 E CA -0.561 55.806 56.400 -0.055 0.000 0.784 28 E CB 1.416 31.103 29.700 -0.021 0.000 1.115 28 E HN 0.799 nan 8.360 nan 0.000 0.399 29 E N 2.297 122.526 120.200 0.048 0.000 2.259 29 E HA 0.266 4.617 4.350 0.000 0.000 0.281 29 E C -0.954 175.679 176.600 0.055 0.000 1.027 29 E CA -0.520 55.965 56.400 0.141 0.000 0.838 29 E CB 1.874 31.688 29.700 0.190 0.000 1.066 29 E HN 0.185 nan 8.360 nan 0.000 0.401 30 V N 4.355 124.295 119.914 0.043 0.000 2.444 30 V HA 0.135 4.255 4.120 0.000 0.000 0.294 30 V C -0.511 175.535 176.094 -0.081 0.000 1.022 30 V CA -0.868 61.415 62.300 -0.029 0.000 0.850 30 V CB 1.448 33.242 31.823 -0.049 0.000 0.992 30 V HN 0.515 nan 8.190 nan 0.000 0.426 31 L N 5.407 126.544 121.223 -0.144 0.000 2.385 31 L HA 0.676 5.016 4.340 0.000 0.000 0.281 31 L C 0.414 177.114 176.870 -0.284 0.000 1.106 31 L CA 0.302 54.956 54.840 -0.310 0.000 0.856 31 L CB 0.445 42.263 42.059 -0.403 0.000 1.186 31 L HN 0.785 nan 8.230 nan 0.000 0.453 32 A N 5.895 128.574 122.820 -0.234 0.000 2.466 32 A HA 0.443 4.763 4.320 0.000 0.000 0.291 32 A C -1.027 176.606 177.584 0.082 0.000 1.234 32 A CA -0.632 51.380 52.037 -0.042 0.000 0.752 32 A CB -0.077 18.995 19.000 0.120 0.000 1.153 32 A HN 0.772 nan 8.150 nan 0.000 0.458 33 W N 2.224 123.599 121.300 0.125 0.000 2.112 33 W HA 0.327 4.987 4.660 0.000 0.000 0.349 33 W C 0.668 177.238 176.519 0.086 0.000 1.289 33 W CA -0.745 56.601 57.345 0.002 0.000 1.256 33 W CB 0.401 29.789 29.460 -0.121 0.000 1.148 33 W HN 0.358 nan 8.180 nan 0.000 0.590 34 I N 2.765 123.540 120.570 0.342 0.000 2.775 34 I HA -0.014 4.156 4.170 0.000 0.000 0.290 34 I C 1.445 177.654 176.117 0.153 0.000 1.203 34 I CA 1.219 62.664 61.300 0.242 0.000 1.433 34 I CB -0.538 37.562 38.000 0.167 0.000 1.354 34 I HN 0.889 nan 8.210 nan 0.000 0.579 35 G N 5.462 114.336 108.800 0.123 0.000 2.199 35 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 35 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 35 G C 0.481 175.441 174.900 0.100 0.000 0.982 35 G CA 0.166 45.315 45.100 0.082 0.000 0.632 35 G HN 0.673 nan 8.290 nan 0.000 0.529 36 E N 0.661 120.951 120.200 0.151 0.000 2.812 36 E HA 0.196 4.546 4.350 0.000 0.000 0.211 36 E C 0.724 177.418 176.600 0.156 0.000 0.986 36 E CA 0.412 56.901 56.400 0.148 0.000 1.119 36 E CB 0.737 30.552 29.700 0.193 0.000 1.046 36 E HN 0.588 nan 8.360 nan 0.000 0.474 37 T N -1.438 113.204 114.554 0.147 0.000 2.874 37 T HA 0.163 4.513 4.350 0.000 0.000 0.281 37 T C 0.160 174.879 174.700 0.033 0.000 0.994 37 T CA -0.859 61.333 62.100 0.153 0.000 1.015 37 T CB 1.772 70.705 68.868 0.110 0.000 1.028 37 T HN -0.176 nan 8.240 nan 0.000 0.523 38 D N 1.279 121.661 120.400 -0.030 0.000 2.374 38 D HA 0.124 4.764 4.640 0.000 0.000 0.240 38 D C 1.508 177.671 176.300 -0.228 0.000 1.229 38 D CA -0.232 53.713 54.000 -0.093 0.000 0.895 38 D CB 0.841 41.643 40.800 0.003 0.000 1.046 38 D HN 0.729 nan 8.370 nan 0.000 0.498 39 T N -0.484 113.993 114.554 -0.127 0.000 3.118 39 T HA -0.117 4.233 4.350 0.000 0.000 0.260 39 T C 1.645 176.276 174.700 -0.116 0.000 1.139 39 T CA 1.108 63.132 62.100 -0.127 0.000 1.085 39 T CB -0.239 68.588 68.868 -0.069 0.000 0.934 39 T HN 0.389 nan 8.240 nan 0.000 0.518 40 T N -0.996 113.498 114.554 -0.100 0.000 3.035 40 T HA 0.404 4.754 4.350 0.000 0.000 0.259 40 T C 2.179 176.821 174.700 -0.097 0.000 1.078 40 T CA 0.456 62.512 62.100 -0.074 0.000 1.132 40 T CB -0.382 68.463 68.868 -0.039 0.000 0.900 40 T HN 0.424 nan 8.240 nan 0.000 0.480 41 A N 0.526 123.251 122.820 -0.159 0.000 1.984 41 A HA 0.346 4.666 4.320 0.000 0.000 0.214 41 A C 1.649 179.077 177.584 -0.260 0.000 1.173 41 A CA 0.888 52.826 52.037 -0.165 0.000 0.673 41 A CB -0.069 18.878 19.000 -0.089 0.000 0.830 41 A HN 0.465 nan 8.150 nan 0.000 0.453 42 T N 0.438 114.755 114.554 -0.394 0.000 3.133 42 T HA 0.410 4.760 4.350 0.000 0.000 0.368 42 T C -2.431 172.150 174.700 -0.199 0.000 1.190 42 T CA -1.338 60.565 62.100 -0.328 0.000 1.282 42 T CB 1.103 69.660 68.868 -0.519 0.000 1.042 42 T HN 0.054 nan 8.240 nan 0.000 0.536 43 P HA 0.118 nan 4.420 nan 0.000 0.222 43 P C 0.817 178.078 177.300 -0.066 0.000 1.147 43 P CA 0.441 63.490 63.100 -0.085 0.000 0.790 43 P CB 0.205 31.867 31.700 -0.063 0.000 0.780 44 A N -0.860 121.923 122.820 -0.062 0.000 2.465 44 A HA 0.548 4.868 4.320 0.000 0.000 0.255 44 A C 1.470 179.036 177.584 -0.030 0.000 1.274 44 A CA 0.355 52.368 52.037 -0.040 0.000 0.920 44 A CB -0.885 18.095 19.000 -0.034 0.000 1.033 44 A HN 0.193 nan 8.150 nan 0.000 0.516 45 G N 0.244 109.014 108.800 -0.050 0.000 2.160 45 G HA2 -0.250 3.711 3.960 0.000 0.000 0.251 45 G HA3 -0.250 3.711 3.960 0.000 0.000 0.251 45 G C 0.070 174.992 174.900 0.037 0.000 1.008 45 G CA 0.500 45.588 45.100 -0.019 0.000 0.724 45 G HN 0.453 nan 8.290 nan 0.000 0.514 46 K N 0.068 120.481 120.400 0.021 0.000 2.118 46 K HA 0.665 4.985 4.320 0.000 0.000 0.264 46 K C 0.642 177.332 176.600 0.150 0.000 1.000 46 K CA -0.154 56.175 56.287 0.070 0.000 0.929 46 K CB 2.256 34.766 32.500 0.015 0.000 1.021 46 K HN 0.836 nan 8.250 nan 0.000 0.463 47 V N -1.232 118.780 119.914 0.163 0.000 2.815 47 V HA 0.629 4.749 4.120 0.000 0.000 0.314 47 V C -2.422 173.729 176.094 0.096 0.000 1.064 47 V CA -2.134 60.273 62.300 0.178 0.000 0.952 47 V CB 1.670 33.531 31.823 0.063 0.000 1.020 47 V HN 0.639 nan 8.190 nan 0.000 0.439 48 P HA 0.527 nan 4.420 nan 0.000 0.280 48 P C -1.689 175.731 177.300 0.201 0.000 1.272 48 P CA -0.101 63.080 63.100 0.136 0.000 0.819 48 P CB 1.152 32.890 31.700 0.062 0.000 1.122 52 T N 0.052 114.609 114.554 0.004 0.000 2.807 52 T HA 0.664 5.014 4.350 0.000 0.000 0.277 52 T C 0.947 175.664 174.700 0.028 0.000 1.006 52 T CA 0.201 62.318 62.100 0.029 0.000 1.006 52 T CB 1.747 70.638 68.868 0.038 0.000 1.274 52 T HN 0.606 nan 8.240 nan 0.000 0.569 53 E N 0.448 120.674 120.200 0.044 0.000 2.106 53 E HA -0.065 4.285 4.350 0.000 0.000 0.192 53 E C 2.225 178.841 176.600 0.026 0.000 0.984 53 E CA 1.862 58.283 56.400 0.036 0.000 0.806 53 E CB -1.162 28.564 29.700 0.042 0.000 0.750 53 E HN 0.887 nan 8.360 nan 0.000 0.458 54 S N -1.578 114.139 115.700 0.028 0.000 2.603 54 S HA 0.478 4.948 4.470 0.000 0.000 0.220 54 S C 1.186 175.782 174.600 -0.005 0.000 0.967 54 S CA 0.618 58.830 58.200 0.019 0.000 0.920 54 S CB 0.122 63.346 63.200 0.041 0.000 0.773 54 S HN 1.497 nan 8.310 nan 0.000 0.529 55 G N 0.430 109.218 108.800 -0.021 0.000 2.362 55 G HA2 0.361 4.321 3.960 0.000 0.000 0.288 55 G HA3 0.361 4.321 3.960 0.000 0.000 0.288 55 G C -1.124 173.741 174.900 -0.059 0.000 1.305 55 G CA -0.376 44.701 45.100 -0.038 0.000 0.910 55 G HN 1.112 nan 8.290 nan 0.000 0.518 56 S N -1.163 114.503 115.700 -0.056 0.000 2.568 56 S HA 0.888 5.358 4.470 0.000 0.000 0.293 56 S C -0.867 173.693 174.600 -0.066 0.000 1.089 56 S CA -0.779 57.398 58.200 -0.039 0.000 0.945 56 S CB 2.022 65.232 63.200 0.016 0.000 1.077 56 S HN 1.047 nan 8.310 nan 0.000 0.485 57 L N 1.389 122.579 121.223 -0.054 0.000 2.401 57 L HA 0.574 4.914 4.340 0.000 0.000 0.266 57 L C -0.061 176.825 176.870 0.026 0.000 0.991 57 L CA -1.008 53.804 54.840 -0.046 0.000 0.818 57 L CB 2.443 44.440 42.059 -0.102 0.000 1.321 57 L HN 1.115 nan 8.230 nan 0.000 0.413 58 C N -1.494 117.817 119.300 0.019 0.000 2.849 58 C HA 0.507 4.967 4.460 0.000 0.000 0.271 58 C C -0.094 174.909 174.990 0.022 0.000 1.519 58 C CA -0.412 58.636 59.018 0.050 0.000 1.783 58 C CB -0.472 27.264 27.740 -0.007 0.000 2.869 58 C HN 0.687 nan 8.230 nan 0.000 0.527 59 E N 1.188 121.393 120.200 0.008 0.000 2.263 59 E HA 0.252 4.602 4.350 0.000 0.000 0.268 59 E C 0.695 177.299 176.600 0.007 0.000 0.884 59 E CA 0.343 56.734 56.400 -0.016 0.000 0.766 59 E CB 2.371 32.052 29.700 -0.032 0.000 1.196 59 E HN 0.439 nan 8.360 nan 0.000 0.416 60 S N 2.284 117.995 115.700 0.018 0.000 2.370 60 S HA -0.226 4.244 4.470 0.000 0.000 0.226 60 S C 1.474 176.115 174.600 0.069 0.000 1.033 60 S CA 1.412 59.652 58.200 0.066 0.000 1.011 60 S CB 0.090 63.398 63.200 0.181 0.000 0.852 60 S HN 0.359 nan 8.310 nan 0.000 0.457 61 E N 0.960 121.202 120.200 0.071 0.000 2.216 61 E HA 0.076 4.427 4.350 0.000 0.000 0.192 61 E C 1.925 178.556 176.600 0.051 0.000 0.988 61 E CA 0.668 57.108 56.400 0.066 0.000 0.834 61 E CB -0.493 29.246 29.700 0.066 0.000 0.772 61 E HN 0.424 nan 8.360 nan 0.000 0.479 62 V N 0.600 120.538 119.914 0.040 0.000 2.343 62 V HA -0.242 3.878 4.120 0.000 0.000 0.247 62 V C 2.267 178.410 176.094 0.081 0.000 1.051 62 V CA 1.606 63.934 62.300 0.047 0.000 1.036 62 V CB -0.411 31.426 31.823 0.024 0.000 0.654 62 V HN 0.277 nan 8.190 nan 0.000 0.451 63 I N 0.357 120.966 120.570 0.064 0.000 2.163 63 I HA -0.293 3.877 4.170 0.000 0.000 0.243 63 I C 2.291 178.489 176.117 0.134 0.000 1.085 63 I CA 2.085 63.437 61.300 0.087 0.000 1.347 63 I CB -0.544 37.470 38.000 0.023 0.000 1.044 63 I HN 0.402 nan 8.210 nan 0.000 0.408 64 N N 0.007 118.753 118.700 0.076 0.000 2.188 64 N HA -0.164 4.576 4.740 0.000 0.000 0.184 64 N C 1.712 177.264 175.510 0.069 0.000 1.018 64 N CA 0.721 53.805 53.050 0.057 0.000 0.858 64 N CB 0.080 38.586 38.487 0.031 0.000 0.989 64 N HN 0.332 nan 8.380 nan 0.000 0.426 65 E N 0.580 120.825 120.200 0.076 0.000 2.110 65 E HA -0.209 4.141 4.350 0.000 0.000 0.193 65 E C 1.656 178.302 176.600 0.077 0.000 0.988 65 E CA 0.834 57.272 56.400 0.063 0.000 0.804 65 E CB -0.343 29.392 29.700 0.057 0.000 0.745 65 E HN 0.540 nan 8.360 nan 0.000 0.458 66 Y N 1.691 122.003 120.300 0.019 0.000 2.145 66 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 66 Y C 2.209 178.142 175.900 0.056 0.000 1.145 66 Y CA 1.361 59.476 58.100 0.025 0.000 1.148 66 Y CB -0.370 38.106 38.460 0.026 0.000 0.981 66 Y HN -0.089 nan 8.280 nan 0.000 0.507 67 L N 0.108 121.379 121.223 0.080 0.000 2.042 67 L HA -0.215 4.125 4.340 0.000 0.000 0.210 67 L C 2.551 179.435 176.870 0.024 0.000 1.076 67 L CA 1.462 56.355 54.840 0.089 0.000 0.749 67 L CB -0.619 41.511 42.059 0.117 0.000 0.893 67 L HN 0.234 nan 8.230 nan 0.000 0.432 68 E N 0.215 120.411 120.200 -0.007 0.000 2.077 68 E HA -0.190 4.160 4.350 0.000 0.000 0.193 68 E C 2.258 178.817 176.600 -0.068 0.000 0.989 68 E CA 1.514 57.905 56.400 -0.015 0.000 0.800 68 E CB -0.100 29.596 29.700 -0.006 0.000 0.746 68 E HN 0.487 nan 8.360 nan 0.000 0.452 69 A N 0.683 123.423 122.820 -0.133 0.000 1.930 69 A HA 0.126 4.446 4.320 0.000 0.000 0.215 69 A C 2.258 179.670 177.584 -0.286 0.000 1.176 69 A CA 1.445 53.380 52.037 -0.170 0.000 0.632 69 A CB -0.194 18.723 19.000 -0.138 0.000 0.819 69 A HN 0.231 nan 8.150 nan 0.000 0.445 70 A N -2.038 120.480 122.820 -0.502 0.000 2.021 70 A HA 0.285 4.605 4.320 0.000 0.000 0.216 70 A C 0.336 177.435 177.584 -0.809 0.000 1.163 70 A CA 0.537 52.115 52.037 -0.764 0.000 0.676 70 A CB -0.178 18.061 19.000 -1.268 0.000 0.818 70 A HN 0.463 nan 8.150 nan 0.000 0.453 71 Y N -0.484 119.706 120.300 -0.183 0.000 2.662 71 Y HA 0.317 4.867 4.550 0.000 0.000 0.358 71 Y C -2.026 173.829 175.900 -0.075 0.000 1.041 71 Y CA -2.148 55.890 58.100 -0.103 0.000 1.184 71 Y CB 1.221 39.632 38.460 -0.081 0.000 1.114 71 Y HN 0.178 nan 8.280 nan 0.000 0.650 72 P HA -0.067 nan 4.420 nan 0.000 0.249 72 P C 1.250 178.561 177.300 0.019 0.000 1.229 72 P CA 0.576 63.676 63.100 0.001 0.000 0.788 72 P CB 0.721 32.403 31.700 -0.030 0.000 1.072 73 Q N 1.254 121.079 119.800 0.041 0.000 2.084 73 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 73 Q C 0.324 176.336 176.000 0.019 0.000 0.978 73 Q CA 1.665 57.485 55.803 0.029 0.000 0.844 73 Q CB -1.018 27.742 28.738 0.038 0.000 0.898 73 Q HN 0.037 nan 8.270 nan 0.000 0.426 74 T N 3.637 118.205 114.554 0.023 0.000 3.154 74 T HA 0.369 4.719 4.350 0.000 0.000 0.381 74 T C -2.697 172.013 174.700 0.017 0.000 1.368 74 T CA -1.458 60.649 62.100 0.011 0.000 1.155 74 T CB 1.297 70.164 68.868 -0.001 0.000 1.120 74 T HN 0.184 nan 8.240 nan 0.000 0.570 75 P HA 0.261 nan 4.420 nan 0.000 0.271 75 P C 0.095 177.409 177.300 0.024 0.000 1.216 75 P CA -0.358 62.752 63.100 0.016 0.000 0.776 75 P CB 1.271 32.976 31.700 0.008 0.000 0.881 76 L N 1.666 122.905 121.223 0.026 0.000 2.808 76 L HA 0.313 4.653 4.340 0.000 0.000 0.246 76 L C 0.495 177.367 176.870 0.003 0.000 1.153 76 L CA 0.121 54.981 54.840 0.034 0.000 0.956 76 L CB 0.034 42.125 42.059 0.053 0.000 1.270 76 L HN 0.259 nan 8.230 nan 0.000 0.528 77 L N 0.257 121.481 121.223 0.001 0.000 2.381 77 L HA 0.521 4.861 4.340 0.000 0.000 0.268 77 L C -2.181 174.686 176.870 -0.005 0.000 0.997 77 L CA -1.890 52.946 54.840 -0.007 0.000 0.818 77 L CB 2.156 44.211 42.059 -0.005 0.000 1.310 77 L HN -0.182 nan 8.230 nan 0.000 0.416 78 P HA 0.098 nan 4.420 nan 0.000 0.270 78 P C 0.023 177.321 177.300 -0.004 0.000 1.223 78 P CA -0.328 62.770 63.100 -0.004 0.000 0.785 78 P CB 0.820 32.517 31.700 -0.006 0.000 0.923 79 R N 0.840 121.339 120.500 -0.002 0.000 2.075 79 R HA -0.063 4.277 4.340 0.000 0.000 0.226 79 R C 0.233 176.531 176.300 -0.003 0.000 1.114 79 R CA 0.568 56.666 56.100 -0.003 0.000 0.972 79 R CB -0.393 29.905 30.300 -0.002 0.000 0.869 79 R HN 0.557 nan 8.270 nan 0.000 0.437 80 D N 1.521 121.920 120.400 -0.003 0.000 2.450 80 D HA 0.050 4.691 4.640 0.000 0.000 0.247 80 D C -2.123 174.175 176.300 -0.003 0.000 1.162 80 D CA -1.259 52.739 54.000 -0.003 0.000 0.879 80 D CB 1.119 41.917 40.800 -0.003 0.000 1.163 80 D HN 0.026 nan 8.370 nan 0.000 0.472 84 A N 1.115 123.930 122.820 -0.008 0.000 1.930 84 A HA 0.018 4.339 4.320 0.000 0.000 0.217 84 A C 1.988 179.570 177.584 -0.004 0.000 1.175 84 A CA 1.941 53.974 52.037 -0.007 0.000 0.627 84 A CB -1.001 17.997 19.000 -0.004 0.000 0.815 84 A HN 0.420 nan 8.150 nan 0.000 0.443 85 G N -0.001 108.798 108.800 -0.001 0.000 2.440 85 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 85 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 85 G C 1.573 176.476 174.900 0.004 0.000 1.154 85 G CA 1.126 46.229 45.100 0.005 0.000 0.767 85 G HN 0.407 nan 8.290 nan 0.000 0.552 86 K N 0.382 120.777 120.400 -0.008 0.000 2.148 86 K HA 0.049 4.369 4.320 0.000 0.000 0.204 86 K C 2.604 179.188 176.600 -0.026 0.000 1.050 86 K CA 0.513 56.788 56.287 -0.020 0.000 0.942 86 K CB -0.807 31.671 32.500 -0.036 0.000 0.724 86 K HN 0.320 nan 8.250 nan 0.000 0.446 87 V N 1.378 121.278 119.914 -0.023 0.000 2.307 87 V HA -0.189 3.931 4.120 0.000 0.000 0.245 87 V C 2.424 178.519 176.094 0.002 0.000 1.045 87 V CA 1.562 63.846 62.300 -0.026 0.000 1.024 87 V CB -0.415 31.389 31.823 -0.032 0.000 0.651 87 V HN 0.276 nan 8.190 nan 0.000 0.449 88 R N -0.286 120.221 120.500 0.012 0.000 2.120 88 R HA -0.181 4.159 4.340 0.000 0.000 0.234 88 R C 2.368 178.702 176.300 0.055 0.000 1.123 88 R CA 1.523 57.641 56.100 0.030 0.000 0.975 88 R CB -0.249 30.065 30.300 0.024 0.000 0.866 88 R HN 0.643 nan 8.270 nan 0.000 0.446 89 E N 0.986 121.221 120.200 0.059 0.000 2.072 89 E HA -0.173 4.177 4.350 0.000 0.000 0.191 89 E C 1.932 178.631 176.600 0.166 0.000 0.985 89 E CA 0.959 57.421 56.400 0.104 0.000 0.801 89 E CB 0.019 29.763 29.700 0.074 0.000 0.750 89 E HN 0.262 nan 8.360 nan 0.000 0.452 90 I N 0.356 120.990 120.570 0.106 0.000 2.179 90 I HA -0.269 3.901 4.170 0.000 0.000 0.242 90 I C 2.371 178.641 176.117 0.255 0.000 1.088 90 I CA 0.705 62.099 61.300 0.158 0.000 1.357 90 I CB -0.130 37.876 38.000 0.009 0.000 1.051 90 I HN 0.057 nan 8.210 nan 0.000 0.409 91 V N 0.389 120.392 119.914 0.149 0.000 2.287 91 V HA -0.323 3.797 4.120 0.000 0.000 0.248 91 V C 2.458 178.624 176.094 0.121 0.000 1.053 91 V CA 2.589 64.970 62.300 0.135 0.000 1.027 91 V CB -1.025 30.850 31.823 0.086 0.000 0.646 91 V HN 0.478 nan 8.190 nan 0.000 0.447 92 T N -0.440 114.172 114.554 0.096 0.000 2.821 92 T HA -0.121 4.229 4.350 0.000 0.000 0.267 92 T C 1.662 176.318 174.700 -0.073 0.000 1.046 92 T CA 1.544 63.641 62.100 -0.005 0.000 1.139 92 T CB -0.327 68.536 68.868 -0.008 0.000 0.871 92 T HN 0.396 nan 8.240 nan 0.000 0.454 93 F N 1.581 121.547 119.950 0.026 0.000 2.113 93 F HA 0.041 4.568 4.527 0.000 0.000 0.297 93 F C 1.997 177.811 175.800 0.023 0.000 1.103 93 F CA 0.432 58.506 58.000 0.123 0.000 1.248 93 F CB -0.636 38.540 39.000 0.293 0.000 0.999 93 F HN -0.022 nan 8.300 nan 0.000 0.475 94 L N 0.779 122.184 121.223 0.303 0.000 2.034 94 L HA -0.281 4.059 4.340 0.000 0.000 0.217 94 L C 2.128 178.924 176.870 -0.123 0.000 1.077 94 L CA 2.159 56.991 54.840 -0.014 0.000 0.769 94 L CB -1.055 41.040 42.059 0.060 0.000 0.890 94 L HN 0.301 nan 8.230 nan 0.000 0.435 95 E N -1.411 118.710 120.200 -0.132 0.000 2.075 95 E HA -0.083 4.267 4.350 0.000 0.000 0.190 95 E C 2.312 178.761 176.600 -0.251 0.000 0.969 95 E CA 0.713 57.003 56.400 -0.184 0.000 0.815 95 E CB -0.132 29.554 29.700 -0.024 0.000 0.776 95 E HN 0.436 nan 8.360 nan 0.000 0.457 96 L N 0.037 120.997 121.223 -0.439 0.000 2.056 96 L HA -0.174 4.166 4.340 0.000 0.000 0.207 96 L C 1.941 178.372 176.870 -0.732 0.000 1.078 96 L CA 1.250 55.656 54.840 -0.723 0.000 0.749 96 L CB -0.125 41.159 42.059 -1.291 0.000 0.901 96 L HN 0.221 nan 8.230 nan 0.000 0.433 97 Y N -2.566 117.474 120.300 -0.433 0.000 2.535 97 Y HA 0.084 4.634 4.550 0.000 0.000 0.266 97 Y C 1.744 177.547 175.900 -0.161 0.000 1.088 97 Y CA -0.167 57.576 58.100 -0.596 0.000 1.285 97 Y CB 0.039 37.635 38.460 -1.440 0.000 1.166 97 Y HN -0.053 nan 8.280 nan 0.000 0.525 98 L N -0.578 120.645 121.223 -0.000 0.000 2.356 98 L HA 0.094 4.434 4.340 0.000 0.000 0.193 98 L C 2.393 179.268 176.870 0.008 0.000 1.087 98 L CA 1.240 56.108 54.840 0.047 0.000 0.817 98 L CB -0.901 41.132 42.059 -0.044 0.000 1.035 98 L HN -0.000 nan 8.230 nan 0.000 0.482 99 E N 0.316 120.464 120.200 -0.088 0.000 2.028 99 E HA -0.147 4.203 4.350 0.000 0.000 0.191 99 E C 2.244 178.809 176.600 -0.059 0.000 0.988 99 E CA 1.338 57.684 56.400 -0.089 0.000 0.799 99 E CB -0.144 29.342 29.700 -0.357 0.000 0.755 99 E HN 0.332 nan 8.360 nan 0.000 0.447 100 L N 0.509 121.688 121.223 -0.073 0.000 2.201 100 L HA -0.140 4.200 4.340 0.000 0.000 0.212 100 L C 2.549 179.382 176.870 -0.062 0.000 1.105 100 L CA 1.296 56.092 54.840 -0.073 0.000 0.775 100 L CB -0.467 41.541 42.059 -0.086 0.000 0.913 100 L HN 0.143 nan 8.230 nan 0.000 0.440 101 T N -0.017 114.538 114.554 0.001 0.000 2.701 101 T HA -0.152 4.198 4.350 0.000 0.000 0.263 101 T C 2.027 176.731 174.700 0.007 0.000 1.040 101 T CA 1.376 63.513 62.100 0.062 0.000 1.147 101 T CB -0.199 68.784 68.868 0.191 0.000 0.865 101 T HN 0.441 nan 8.240 nan 0.000 0.426 102 A N 1.548 124.367 122.820 -0.002 0.000 1.972 102 A HA -0.083 4.237 4.320 0.000 0.000 0.219 102 A C 2.258 179.613 177.584 -0.382 0.000 1.169 102 A CA 1.739 53.766 52.037 -0.016 0.000 0.635 102 A CB -0.613 18.492 19.000 0.175 0.000 0.810 102 A HN 0.432 nan 8.150 nan 0.000 0.446 103 R N -0.221 119.880 120.500 -0.666 0.000 2.159 103 R HA -0.150 4.190 4.340 0.000 0.000 0.237 103 R C 1.446 177.428 176.300 -0.531 0.000 1.131 103 R CA 1.474 56.869 56.100 -1.175 0.000 0.982 103 R CB -0.155 29.821 30.300 -0.541 0.000 0.868 103 R HN 0.430 nan 8.270 nan 0.000 0.453 104 E N 0.442 120.491 120.200 -0.251 0.000 2.265 104 E HA -0.155 4.195 4.350 0.000 0.000 0.196 104 E C 1.717 178.279 176.600 -0.062 0.000 0.996 104 E CA 0.892 57.232 56.400 -0.099 0.000 0.832 104 E CB 0.071 29.746 29.700 -0.041 0.000 0.756 104 E HN 0.483 nan 8.360 nan 0.000 0.491 105 L N -0.635 120.534 121.223 -0.091 0.000 2.513 105 L HA 0.024 4.365 4.340 0.000 0.000 0.222 105 L C 1.896 178.782 176.870 0.026 0.000 1.096 105 L CA 0.007 54.822 54.840 -0.042 0.000 0.857 105 L CB -0.237 41.781 42.059 -0.069 0.000 1.026 105 L HN 0.003 nan 8.230 nan 0.000 0.469 106 Y N 0.636 120.907 120.300 -0.048 0.000 2.193 106 Y HA -0.128 4.422 4.550 0.000 0.000 0.285 106 Y C -0.051 175.929 175.900 0.132 0.000 1.166 106 Y CA 0.250 58.335 58.100 -0.026 0.000 1.181 106 Y CB -2.219 36.449 38.460 0.346 0.000 0.976 106 Y HN 0.197 nan 8.280 nan 0.000 0.520 107 P HA -0.184 nan 4.420 nan 0.000 0.215 107 P C 1.618 179.034 177.300 0.193 0.000 1.153 107 P CA 2.237 65.531 63.100 0.323 0.000 0.853 107 P CB 0.014 31.816 31.700 0.170 0.000 0.788 108 E N -0.765 119.472 120.200 0.062 0.000 2.076 108 E HA -0.073 4.277 4.350 0.000 0.000 0.190 108 E C 1.934 178.470 176.600 -0.106 0.000 0.979 108 E CA 0.868 57.257 56.400 -0.017 0.000 0.807 108 E CB -0.468 29.201 29.700 -0.053 0.000 0.761 108 E HN 0.022 nan 8.360 nan 0.000 0.454 109 A N -0.111 122.558 122.820 -0.253 0.000 1.929 109 A HA -0.071 4.249 4.320 0.000 0.000 0.216 109 A C 1.418 178.754 177.584 -0.414 0.000 1.176 109 A CA 1.097 52.844 52.037 -0.483 0.000 0.628 109 A CB -0.256 18.178 19.000 -0.943 0.000 0.816 109 A HN 0.361 nan 8.150 nan 0.000 0.444 110 F N -3.659 116.146 119.950 -0.242 0.000 2.740 110 F HA 0.365 4.892 4.527 0.000 0.000 0.304 110 F C 0.533 175.884 175.800 -0.749 0.000 1.098 110 F CA -0.628 57.012 58.000 -0.601 0.000 1.258 110 F CB 0.206 38.602 39.000 -1.006 0.000 1.061 110 F HN 0.130 nan 8.300 nan 0.000 0.598 111 F N -0.315 119.731 119.950 0.161 0.000 2.791 111 F HA 0.517 5.044 4.527 0.000 0.000 0.316 111 F C 1.536 177.366 175.800 0.051 0.000 1.134 111 F CA -0.406 57.655 58.000 0.101 0.000 1.222 111 F CB 0.287 39.352 39.000 0.109 0.000 1.034 111 F HN 0.044 nan 8.300 nan 0.000 0.516 112 G N 0.524 109.404 108.800 0.133 0.000 2.153 112 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 112 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 112 G C 0.805 175.750 174.900 0.074 0.000 0.994 112 G CA 0.059 45.207 45.100 0.080 0.000 0.698 112 G HN 0.776 nan 8.290 nan 0.000 0.521 113 G N -1.064 107.795 108.800 0.097 0.000 2.510 113 G HA2 0.890 4.850 3.960 0.000 0.000 0.280 113 G HA3 0.890 4.850 3.960 0.000 0.000 0.280 113 G C -0.164 174.757 174.900 0.036 0.000 1.386 113 G CA 0.635 45.776 45.100 0.070 0.000 1.047 113 G HN 1.419 nan 8.290 nan 0.000 0.527 114 K N -1.322 119.094 120.400 0.027 0.000 2.468 114 K HA 0.729 5.049 4.320 0.000 0.000 0.252 114 K C -0.725 175.881 176.600 0.009 0.000 0.932 114 K CA -0.238 56.054 56.287 0.008 0.000 0.794 114 K CB 1.568 34.071 32.500 0.006 0.000 1.241 114 K HN 1.884 nan 8.250 nan 0.000 0.428 115 V N -0.697 119.214 119.914 -0.005 0.000 2.769 115 V HA 0.844 4.965 4.120 0.000 0.000 0.312 115 V C 0.358 176.449 176.094 -0.005 0.000 1.061 115 V CA -0.092 62.207 62.300 -0.002 0.000 0.931 115 V CB 1.448 33.268 31.823 -0.006 0.000 1.010 115 V HN 1.402 nan 8.190 nan 0.000 0.433 116 S N 1.876 117.578 115.700 0.003 0.000 2.576 116 S HA 0.102 4.572 4.470 0.000 0.000 0.272 116 S C 0.610 175.217 174.600 0.011 0.000 1.352 116 S CA 0.461 58.665 58.200 0.006 0.000 1.021 116 S CB 0.656 63.862 63.200 0.009 0.000 0.887 116 S HN 0.852 nan 8.310 nan 0.000 0.542 117 D N 1.424 121.832 120.400 0.013 0.000 2.182 117 D HA -0.099 4.541 4.640 0.000 0.000 0.201 117 D C 1.607 177.927 176.300 0.033 0.000 0.986 117 D CA 1.190 55.205 54.000 0.024 0.000 0.847 117 D CB -0.399 40.414 40.800 0.021 0.000 0.942 117 D HN 0.554 nan 8.370 nan 0.000 0.467 118 N N 0.059 118.774 118.700 0.024 0.000 2.084 118 N HA -0.099 4.641 4.740 0.000 0.000 0.190 118 N C 2.026 177.554 175.510 0.030 0.000 1.030 118 N CA 0.440 53.504 53.050 0.023 0.000 0.849 118 N CB -0.478 38.018 38.487 0.015 0.000 1.012 118 N HN 0.078 nan 8.380 nan 0.000 0.423 119 V N 1.797 121.728 119.914 0.029 0.000 2.287 119 V HA -0.239 3.881 4.120 0.000 0.000 0.248 119 V C 2.234 178.366 176.094 0.063 0.000 1.053 119 V CA 1.591 63.911 62.300 0.034 0.000 1.027 119 V CB -0.380 31.457 31.823 0.022 0.000 0.646 119 V HN 0.325 nan 8.190 nan 0.000 0.447 120 K N -0.253 120.191 120.400 0.074 0.000 2.063 120 K HA -0.263 4.057 4.320 0.000 0.000 0.208 120 K C 2.243 178.974 176.600 0.218 0.000 1.048 120 K CA 1.944 58.324 56.287 0.156 0.000 0.928 120 K CB -0.218 32.347 32.500 0.109 0.000 0.713 120 K HN 0.636 nan 8.250 nan 0.000 0.442 121 E N 1.071 121.341 120.200 0.118 0.000 2.077 121 E HA -0.233 4.117 4.350 0.000 0.000 0.193 121 E C 2.131 178.745 176.600 0.024 0.000 0.989 121 E CA 1.103 57.541 56.400 0.062 0.000 0.800 121 E CB 0.080 29.802 29.700 0.036 0.000 0.746 121 E HN 0.108 nan 8.360 nan 0.000 0.452 122 R N -0.159 120.359 120.500 0.031 0.000 2.080 122 R HA -0.140 4.200 4.340 0.000 0.000 0.236 122 R C 2.546 178.850 176.300 0.006 0.000 1.137 122 R CA 1.983 58.089 56.100 0.010 0.000 0.943 122 R CB 0.007 30.319 30.300 0.019 0.000 0.846 122 R HN 0.205 nan 8.270 nan 0.000 0.431 123 Q N -0.032 119.801 119.800 0.054 0.000 2.224 123 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 123 Q C 1.989 178.000 176.000 0.018 0.000 0.970 123 Q CA 0.848 56.694 55.803 0.072 0.000 0.865 123 Q CB -0.263 28.560 28.738 0.141 0.000 0.922 123 Q HN 0.257 nan 8.270 nan 0.000 0.445 124 L N 0.802 121.996 121.223 -0.049 0.000 2.109 124 L HA -0.082 4.258 4.340 0.000 0.000 0.207 124 L C 1.949 178.693 176.870 -0.209 0.000 1.086 124 L CA 1.728 56.389 54.840 -0.299 0.000 0.760 124 L CB -0.207 41.539 42.059 -0.521 0.000 0.910 124 L HN -0.030 nan 8.230 nan 0.000 0.437 125 K N -0.867 119.444 120.400 -0.148 0.000 2.097 125 K HA -0.096 4.224 4.320 0.000 0.000 0.205 125 K C 2.034 178.505 176.600 -0.215 0.000 1.050 125 K CA 1.526 57.723 56.287 -0.150 0.000 0.938 125 K CB -0.192 32.242 32.500 -0.110 0.000 0.718 125 K HN 0.304 nan 8.250 nan 0.000 0.442 126 L N 0.552 121.638 121.223 -0.228 0.000 2.027 126 L HA -0.194 4.146 4.340 0.000 0.000 0.206 126 L C 2.206 178.803 176.870 -0.454 0.000 1.074 126 L CA 1.160 55.730 54.840 -0.450 0.000 0.745 126 L CB -0.377 41.551 42.059 -0.218 0.000 0.898 126 L HN 0.166 nan 8.230 nan 0.000 0.433 127 L N -1.066 120.076 121.223 -0.135 0.000 2.131 127 L HA -0.171 4.169 4.340 0.000 0.000 0.210 127 L C 2.616 179.476 176.870 -0.016 0.000 1.092 127 L CA 0.835 55.684 54.840 0.015 0.000 0.759 127 L CB -0.410 41.675 42.059 0.044 0.000 0.903 127 L HN 0.181 nan 8.230 nan 0.000 0.435 128 S N -0.753 114.884 115.700 -0.105 0.000 2.423 128 S HA -0.158 4.312 4.470 0.000 0.000 0.231 128 S C 2.032 176.597 174.600 -0.058 0.000 1.014 128 S CA 1.031 59.183 58.200 -0.080 0.000 0.965 128 S CB -0.165 62.969 63.200 -0.111 0.000 0.785 128 S HN 0.378 nan 8.310 nan 0.000 0.495 129 R N -0.555 119.865 120.500 -0.133 0.000 2.090 129 R HA 0.023 4.364 4.340 0.000 0.000 0.219 129 R C 1.497 177.866 176.300 0.114 0.000 1.100 129 R CA 0.883 56.926 56.100 -0.094 0.000 0.991 129 R CB -0.175 29.962 30.300 -0.271 0.000 0.893 129 R HN 0.332 nan 8.270 nan 0.000 0.443 130 Y N 0.095 120.473 120.300 0.130 0.000 2.365 130 Y HA -0.008 4.542 4.550 0.000 0.000 0.293 130 Y C 2.251 178.353 175.900 0.337 0.000 1.119 130 Y CA 0.081 58.353 58.100 0.287 0.000 1.203 130 Y CB -0.462 38.152 38.460 0.256 0.000 1.026 130 Y HN -0.153 nan 8.280 nan 0.000 0.549 131 V N 1.098 121.232 119.914 0.366 0.000 2.295 131 V HA -0.207 3.913 4.120 0.000 0.000 0.246 131 V C -0.453 175.788 176.094 0.245 0.000 1.049 131 V CA 2.045 64.522 62.300 0.295 0.000 1.024 131 V CB -1.635 30.304 31.823 0.195 0.000 0.648 131 V HN 0.234 nan 8.190 nan 0.000 0.447 132 P HA -0.035 nan 4.420 nan 0.000 0.221 132 P C 1.575 178.904 177.300 0.048 0.000 1.150 132 P CA 1.594 64.751 63.100 0.095 0.000 0.800 132 P CB -0.084 31.653 31.700 0.061 0.000 0.787 133 A N -0.858 122.006 122.820 0.074 0.000 1.898 133 A HA -0.177 4.143 4.320 0.000 0.000 0.216 133 A C 2.057 179.426 177.584 -0.359 0.000 1.181 133 A CA 1.172 53.162 52.037 -0.078 0.000 0.620 133 A CB -1.783 17.273 19.000 0.093 0.000 0.819 133 A HN 0.153 nan 8.150 nan 0.000 0.442 134 F N 1.122 120.829 119.950 -0.406 0.000 2.186 134 F HA -0.013 4.514 4.527 0.000 0.000 0.299 134 F C 2.412 178.093 175.800 -0.199 0.000 1.090 134 F CA 1.020 58.770 58.000 -0.417 0.000 1.307 134 F CB -0.371 38.606 39.000 -0.038 0.000 1.019 134 F HN 0.231 nan 8.300 nan 0.000 0.489 135 A N 0.010 122.775 122.820 -0.091 0.000 1.972 135 A HA -0.155 4.165 4.320 0.000 0.000 0.219 135 A C 2.242 179.703 177.584 -0.205 0.000 1.169 135 A CA 1.747 53.716 52.037 -0.113 0.000 0.635 135 A CB -0.838 18.188 19.000 0.043 0.000 0.810 135 A HN 0.295 nan 8.150 nan 0.000 0.446 136 K N -0.578 119.696 120.400 -0.209 0.000 2.097 136 K HA 0.041 4.361 4.320 0.000 0.000 0.206 136 K C 1.969 178.415 176.600 -0.257 0.000 1.049 136 K CA 1.391 57.565 56.287 -0.188 0.000 0.933 136 K CB -0.759 31.650 32.500 -0.151 0.000 0.717 136 K HN 0.666 nan 8.250 nan 0.000 0.442 137 L N -0.150 120.838 121.223 -0.391 0.000 2.127 137 L HA 0.205 4.545 4.340 0.000 0.000 0.203 137 L C 1.435 178.017 176.870 -0.480 0.000 1.080 137 L CA 0.374 54.972 54.840 -0.403 0.000 0.768 137 L CB -0.509 41.284 42.059 -0.443 0.000 0.924 137 L HN 0.190 nan 8.230 nan 0.000 0.444 138 A N 0.101 122.482 122.820 -0.731 0.000 2.445 138 A HA 0.131 4.452 4.320 0.000 0.000 0.242 138 A C 0.898 178.158 177.584 -0.539 0.000 1.075 138 A CA 0.016 51.542 52.037 -0.850 0.000 0.777 138 A CB 0.449 18.702 19.000 -1.244 0.000 1.013 138 A HN 0.118 nan 8.150 nan 0.000 0.493 139 K N 0.551 120.623 120.400 -0.545 0.000 2.286 139 K HA 0.159 4.479 4.320 0.000 0.000 0.203 139 K C -0.561 175.967 176.600 -0.120 0.000 1.078 139 K CA 0.286 56.416 56.287 -0.262 0.000 0.957 139 K CB -0.035 32.354 32.500 -0.184 0.000 1.018 139 K HN 0.656 nan 8.250 nan 0.000 0.484 140 F N 1.783 121.664 119.950 -0.115 0.000 2.969 140 F HA -0.210 4.317 4.527 0.000 0.000 0.273 140 F C -0.002 175.773 175.800 -0.043 0.000 0.986 140 F CA 0.763 58.713 58.000 -0.084 0.000 0.926 140 F CB -2.464 36.481 39.000 -0.092 0.000 0.887 140 F HN 0.006 nan 8.300 nan 0.000 0.816 141 S N -1.156 114.594 115.700 0.084 0.000 2.327 141 S HA 0.470 4.940 4.470 0.000 0.000 0.203 141 S C -1.541 173.072 174.600 0.021 0.000 1.326 141 S CA -0.486 57.741 58.200 0.045 0.000 1.248 141 S CB 1.381 64.597 63.200 0.028 0.000 1.199 141 S HN 0.155 nan 8.310 nan 0.000 0.422 142 P HA 0.226 nan 4.420 nan 0.000 0.259 142 P C -0.284 176.979 177.300 -0.062 0.000 1.233 142 P CA 0.058 63.091 63.100 -0.112 0.000 0.827 142 P CB -0.008 31.524 31.700 -0.280 0.000 1.154 143 Y N -0.856 119.575 120.300 0.218 0.000 2.295 143 Y HA 0.098 4.648 4.550 0.000 0.000 0.331 143 Y C 2.148 178.047 175.900 -0.002 0.000 1.311 143 Y CA -0.383 57.862 58.100 0.241 0.000 1.430 143 Y CB -0.010 38.545 38.460 0.157 0.000 1.339 143 Y HN -0.378 nan 8.280 nan 0.000 0.552 144 V N 0.847 120.776 119.914 0.026 0.000 2.490 144 V HA -0.198 3.922 4.120 0.000 0.000 0.250 144 V C 1.520 177.331 176.094 -0.472 0.000 1.061 144 V CA 2.381 64.343 62.300 -0.564 0.000 1.064 144 V CB -0.570 30.945 31.823 -0.514 0.000 0.670 144 V HN 0.882 nan 8.190 nan 0.000 0.461 145 A N -2.039 120.658 122.820 -0.206 0.000 2.470 145 A HA 0.695 5.016 4.320 0.000 0.000 0.251 145 A C 0.878 178.408 177.584 -0.091 0.000 1.245 145 A CA 0.839 52.773 52.037 -0.172 0.000 0.932 145 A CB 0.066 18.995 19.000 -0.119 0.000 1.037 145 A HN 1.065 nan 8.150 nan 0.000 0.522 146 G N 0.341 109.124 108.800 -0.028 0.000 2.347 146 G HA2 0.161 4.121 3.960 0.000 0.000 0.224 146 G HA3 0.161 4.121 3.960 0.000 0.000 0.224 146 G C -0.349 174.643 174.900 0.154 0.000 1.318 146 G CA 0.325 45.446 45.100 0.034 0.000 1.016 146 G HN 0.331 nan 8.290 nan 0.000 0.469 147 D N 0.200 120.695 120.400 0.157 0.000 2.349 147 D HA 0.257 4.897 4.640 0.000 0.000 0.214 147 D C 1.167 177.684 176.300 0.362 0.000 1.063 147 D CA 1.309 55.446 54.000 0.227 0.000 0.847 147 D CB 0.084 40.959 40.800 0.125 0.000 0.933 147 D HN 0.839 nan 8.370 nan 0.000 0.513 148 T N -3.334 111.382 114.554 0.271 0.000 2.916 148 T HA 0.504 4.854 4.350 0.000 0.000 0.292 148 T C -0.707 173.902 174.700 -0.151 0.000 1.055 148 T CA -1.126 61.032 62.100 0.098 0.000 1.009 148 T CB 1.464 70.355 68.868 0.038 0.000 1.118 148 T HN -0.026 nan 8.240 nan 0.000 0.497 149 F N 3.006 122.573 119.950 -0.638 0.000 2.438 149 F HA 0.539 5.066 4.527 0.000 0.000 0.356 149 F C 0.623 176.272 175.800 -0.252 0.000 1.099 149 F CA 0.147 57.747 58.000 -0.665 0.000 1.185 149 F CB 0.602 39.148 39.000 -0.758 0.000 1.115 149 F HN 1.047 nan 8.300 nan 0.000 0.526 150 T N 2.814 117.047 114.554 -0.535 0.000 2.716 150 T HA 0.351 4.701 4.350 0.000 0.000 0.286 150 T C 0.958 175.452 174.700 -0.343 0.000 1.052 150 T CA -0.883 61.057 62.100 -0.267 0.000 1.024 150 T CB 0.886 69.660 68.868 -0.157 0.000 1.349 150 T HN 0.582 nan 8.240 nan 0.000 0.525 151 L N 0.433 121.569 121.223 -0.146 0.000 2.187 151 L HA -0.041 4.299 4.340 0.000 0.000 0.213 151 L C 3.081 179.879 176.870 -0.121 0.000 1.100 151 L CA 1.618 56.398 54.840 -0.101 0.000 0.765 151 L CB -0.857 41.182 42.059 -0.034 0.000 0.904 151 L HN 0.940 nan 8.230 nan 0.000 0.437 152 A N -0.374 122.366 122.820 -0.134 0.000 1.969 152 A HA -0.210 4.110 4.320 0.000 0.000 0.218 152 A C 1.919 179.445 177.584 -0.098 0.000 1.169 152 A CA 1.694 53.683 52.037 -0.080 0.000 0.635 152 A CB -0.339 18.620 19.000 -0.069 0.000 0.810 152 A HN 0.390 nan 8.150 nan 0.000 0.445 153 D N -0.473 119.768 120.400 -0.265 0.000 2.183 153 D HA -0.097 4.544 4.640 0.000 0.000 0.203 153 D C 1.947 178.144 176.300 -0.172 0.000 0.969 153 D CA 1.242 55.092 54.000 -0.251 0.000 0.842 153 D CB -0.315 39.988 40.800 -0.829 0.000 0.957 153 D HN 0.453 nan 8.370 nan 0.000 0.484 154 C N 1.335 120.502 119.300 -0.223 0.000 2.413 154 C HA -0.074 4.386 4.460 0.000 0.000 0.277 154 C C 2.938 177.867 174.990 -0.102 0.000 1.265 154 C CA 0.899 59.881 59.018 -0.059 0.000 1.752 154 C CB -0.863 26.858 27.740 -0.032 0.000 1.998 154 C HN 0.366 nan 8.230 nan 0.000 0.489 155 A N 0.316 123.072 122.820 -0.107 0.000 1.855 155 A HA 0.242 4.562 4.320 0.000 0.000 0.213 155 A C 2.366 179.836 177.584 -0.189 0.000 1.195 155 A CA 1.616 53.532 52.037 -0.201 0.000 0.610 155 A CB -1.009 18.008 19.000 0.028 0.000 0.837 155 A HN 0.515 nan 8.150 nan 0.000 0.444 156 A N -0.026 122.821 122.820 0.044 0.000 1.972 156 A HA 0.172 4.492 4.320 0.000 0.000 0.219 156 A C 2.420 180.159 177.584 0.258 0.000 1.169 156 A CA 1.952 54.105 52.037 0.192 0.000 0.635 156 A CB -0.906 18.243 19.000 0.248 0.000 0.810 156 A HN 1.046 nan 8.150 nan 0.000 0.446 157 A N -0.301 122.639 122.820 0.201 0.000 1.972 157 A HA 0.039 4.359 4.320 0.000 0.000 0.219 157 A C 2.196 179.807 177.584 0.046 0.000 1.169 157 A CA 2.204 54.326 52.037 0.142 0.000 0.635 157 A CB -0.768 18.284 19.000 0.087 0.000 0.810 157 A HN 1.175 nan 8.150 nan 0.000 0.446 158 V N -5.086 114.784 119.914 -0.072 0.000 3.085 158 V HA 0.094 4.214 4.120 0.000 0.000 0.245 158 V C 2.015 178.071 176.094 -0.064 0.000 1.114 158 V CA 1.119 63.347 62.300 -0.120 0.000 1.108 158 V CB -0.994 30.698 31.823 -0.218 0.000 0.798 158 V HN 0.518 nan 8.190 nan 0.000 0.471 159 H N 0.807 119.869 119.070 -0.012 0.000 2.384 159 H HA 0.278 4.834 4.556 0.000 0.000 0.300 159 H C 2.308 177.661 175.328 0.041 0.000 1.057 159 H CA 1.653 57.688 56.048 -0.023 0.000 1.370 159 H CB -0.092 29.628 29.762 -0.070 0.000 1.417 159 H HN 0.354 nan 8.280 nan 0.000 0.527 160 L N 0.586 121.926 121.223 0.196 0.000 2.046 160 L HA -0.110 4.230 4.340 0.000 0.000 0.208 160 L C -0.403 176.558 176.870 0.151 0.000 1.077 160 L CA 1.191 56.134 54.840 0.171 0.000 0.747 160 L CB -1.436 40.759 42.059 0.227 0.000 0.896 160 L HN 0.237 nan 8.230 nan 0.000 0.432 161 P HA -0.156 nan 4.420 nan 0.000 0.218 161 P C 1.993 179.349 177.300 0.093 0.000 1.149 161 P CA 1.298 64.454 63.100 0.094 0.000 0.817 161 P CB 0.124 31.858 31.700 0.056 0.000 0.785 162 L N -1.176 120.108 121.223 0.102 0.000 2.072 162 L HA -0.100 4.240 4.340 0.000 0.000 0.205 162 L C 2.248 179.275 176.870 0.262 0.000 1.079 162 L CA 1.184 56.096 54.840 0.119 0.000 0.752 162 L CB -0.606 41.509 42.059 0.093 0.000 0.906 162 L HN -0.145 nan 8.230 nan 0.000 0.436 163 V N -1.090 118.969 119.914 0.241 0.000 2.343 163 V HA -0.264 3.856 4.120 0.000 0.000 0.247 163 V C 2.559 178.778 176.094 0.207 0.000 1.051 163 V CA 1.830 64.277 62.300 0.244 0.000 1.036 163 V CB -0.266 31.662 31.823 0.174 0.000 0.654 163 V HN 0.371 nan 8.190 nan 0.000 0.451 164 S N 0.064 115.866 115.700 0.169 0.000 2.351 164 S HA -0.224 4.246 4.470 0.000 0.000 0.220 164 S C 2.275 176.964 174.600 0.148 0.000 1.035 164 S CA 1.969 60.255 58.200 0.142 0.000 1.031 164 S CB -0.381 62.888 63.200 0.114 0.000 0.928 164 S HN 0.601 nan 8.310 nan 0.000 0.433 165 S N 0.280 116.082 115.700 0.168 0.000 2.359 165 S HA -0.184 4.286 4.470 0.000 0.000 0.224 165 S C 2.204 176.927 174.600 0.204 0.000 1.035 165 S CA 1.210 59.526 58.200 0.194 0.000 1.018 165 S CB -0.723 62.621 63.200 0.241 0.000 0.876 165 S HN 0.711 nan 8.310 nan 0.000 0.448 166 C N 2.184 121.638 119.300 0.256 0.000 2.413 166 C HA -0.145 4.315 4.460 0.000 0.000 0.276 166 C C 3.171 178.151 174.990 -0.015 0.000 1.236 166 C CA 1.961 60.978 59.018 -0.002 0.000 1.735 166 C CB -1.707 26.114 27.740 0.135 0.000 2.031 166 C HN 0.808 nan 8.230 nan 0.000 0.474 167 T N -1.342 113.279 114.554 0.112 0.000 2.857 167 T HA -0.108 4.242 4.350 0.000 0.000 0.266 167 T C 1.770 176.547 174.700 0.127 0.000 1.048 167 T CA 1.466 63.676 62.100 0.183 0.000 1.139 167 T CB -0.477 68.562 68.868 0.286 0.000 0.874 167 T HN 0.654 nan 8.240 nan 0.000 0.455 168 K N 0.788 121.245 120.400 0.094 0.000 2.063 168 K HA 0.055 4.375 4.320 0.000 0.000 0.208 168 K C 2.204 178.816 176.600 0.019 0.000 1.048 168 K CA 1.552 57.880 56.287 0.069 0.000 0.928 168 K CB -0.394 32.145 32.500 0.065 0.000 0.713 168 K HN 0.400 nan 8.250 nan 0.000 0.442 169 I N 0.721 121.276 120.570 -0.025 0.000 2.233 169 I HA -0.246 3.924 4.170 0.000 0.000 0.243 169 I C 2.121 178.154 176.117 -0.140 0.000 1.093 169 I CA 0.839 62.095 61.300 -0.074 0.000 1.380 169 I CB -0.143 37.793 38.000 -0.106 0.000 1.067 169 I HN 0.095 nan 8.210 nan 0.000 0.413 170 I N -0.160 120.256 120.570 -0.258 0.000 2.233 170 I HA -0.236 3.934 4.170 0.000 0.000 0.243 170 I C 2.028 177.864 176.117 -0.469 0.000 1.093 170 I CA 2.066 63.079 61.300 -0.479 0.000 1.380 170 I CB -0.921 36.584 38.000 -0.824 0.000 1.067 170 I HN 0.239 nan 8.210 nan 0.000 0.413 171 Y N 0.426 120.725 120.300 -0.003 0.000 2.444 171 Y HA 0.386 4.936 4.550 0.000 0.000 0.249 171 Y C 1.832 177.736 175.900 0.007 0.000 1.134 171 Y CA 0.069 58.171 58.100 0.003 0.000 1.261 171 Y CB -0.309 38.157 38.460 0.009 0.000 1.143 171 Y HN 0.310 nan 8.280 nan 0.000 0.523 172 G N 1.088 109.953 108.800 0.109 0.000 2.179 172 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 172 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 172 G C 0.191 175.144 174.900 0.088 0.000 1.010 172 G CA 0.712 45.856 45.100 0.075 0.000 0.736 172 G HN 0.360 nan 8.290 nan 0.000 0.513 173 K N 0.086 120.561 120.400 0.124 0.000 2.513 173 K HA 0.399 4.719 4.320 0.000 0.000 0.251 173 K C -1.513 175.157 176.600 0.117 0.000 0.939 173 K CA -0.922 55.426 56.287 0.102 0.000 0.793 173 K CB 1.297 33.849 32.500 0.086 0.000 1.241 173 K HN -0.030 nan 8.250 nan 0.000 0.431 174 D N 5.239 125.693 120.400 0.089 0.000 2.359 174 D HA 0.059 4.699 4.640 0.000 0.000 0.250 174 D C 0.915 177.269 176.300 0.089 0.000 1.264 174 D CA -0.024 54.032 54.000 0.094 0.000 0.911 174 D CB 0.618 41.463 40.800 0.074 0.000 1.056 174 D HN 0.572 nan 8.370 nan 0.000 0.499 175 L N 3.332 124.619 121.223 0.107 0.000 2.551 175 L HA -0.040 4.300 4.340 0.000 0.000 0.228 175 L C 1.677 178.603 176.870 0.093 0.000 1.153 175 L CA 0.395 55.287 54.840 0.086 0.000 0.851 175 L CB -0.031 42.079 42.059 0.085 0.000 0.959 175 L HN 0.454 nan 8.230 nan 0.000 0.451 176 L N -0.648 120.635 121.223 0.101 0.000 2.653 176 L HA 0.156 4.496 4.340 0.000 0.000 0.231 176 L C 2.408 179.323 176.870 0.076 0.000 1.153 176 L CA -0.195 54.709 54.840 0.106 0.000 0.933 176 L CB -0.273 41.856 42.059 0.117 0.000 1.175 176 L HN 0.128 nan 8.230 nan 0.000 0.473 177 A N -0.021 122.836 122.820 0.062 0.000 2.024 177 A HA -0.198 4.122 4.320 0.000 0.000 0.220 177 A C 1.645 179.244 177.584 0.026 0.000 1.164 177 A CA 1.685 53.746 52.037 0.040 0.000 0.643 177 A CB -0.199 18.824 19.000 0.038 0.000 0.806 177 A HN 0.327 nan 8.150 nan 0.000 0.451 178 D N -1.195 119.226 120.400 0.035 0.000 2.339 178 D HA 0.237 4.878 4.640 0.000 0.000 0.217 178 D C -0.194 176.117 176.300 0.017 0.000 1.050 178 D CA 0.119 54.134 54.000 0.024 0.000 0.856 178 D CB 0.139 40.958 40.800 0.032 0.000 0.922 178 D HN 0.239 nan 8.370 nan 0.000 0.518 179 L N 1.375 122.609 121.223 0.018 0.000 2.360 179 L HA 0.309 4.650 4.340 0.000 0.000 0.271 179 L C -1.825 174.950 176.870 -0.157 0.000 1.057 179 L CA -1.754 53.069 54.840 -0.028 0.000 0.803 179 L CB 0.533 42.632 42.059 0.065 0.000 1.207 179 L HN -0.228 nan 8.230 nan 0.000 0.445 180 P HA 0.096 nan 4.420 nan 0.000 0.220 180 P C 0.699 177.748 177.300 -0.417 0.000 1.778 180 P CA 0.003 62.896 63.100 -0.344 0.000 0.912 180 P CB 0.251 31.747 31.700 -0.339 0.000 1.861 181 V N 0.735 120.496 119.914 -0.255 0.000 2.453 181 V HA -0.210 3.910 4.120 0.000 0.000 0.247 181 V C 2.966 179.072 176.094 0.019 0.000 1.048 181 V CA 2.649 64.895 62.300 -0.090 0.000 1.049 181 V CB -1.348 30.490 31.823 0.025 0.000 0.672 181 V HN 0.291 nan 8.190 nan 0.000 0.457 182 K N 0.404 120.797 120.400 -0.012 0.000 2.057 182 K HA -0.191 4.129 4.320 0.000 0.000 0.207 182 K C 2.178 178.779 176.600 0.002 0.000 1.049 182 K CA 2.042 58.332 56.287 0.005 0.000 0.931 182 K CB -1.257 31.241 32.500 -0.003 0.000 0.714 182 K HN 0.682 nan 8.250 nan 0.000 0.440 183 E N -0.393 119.798 120.200 -0.016 0.000 2.107 183 E HA -0.103 4.247 4.350 0.000 0.000 0.191 183 E C 1.922 178.543 176.600 0.035 0.000 0.982 183 E CA 1.278 57.673 56.400 -0.008 0.000 0.809 183 E CB -0.861 28.823 29.700 -0.027 0.000 0.756 183 E HN 0.775 nan 8.360 nan 0.000 0.459 184 Y N 1.026 121.272 120.300 -0.091 0.000 2.145 184 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 184 Y C 2.170 178.105 175.900 0.058 0.000 1.145 184 Y CA 1.895 59.998 58.100 0.004 0.000 1.148 184 Y CB -0.307 38.166 38.460 0.022 0.000 0.981 184 Y HN 0.165 nan 8.280 nan 0.000 0.507 185 L N -0.112 121.061 121.223 -0.084 0.000 2.191 185 L HA -0.205 4.135 4.340 0.000 0.000 0.212 185 L C 2.664 179.467 176.870 -0.112 0.000 1.103 185 L CA 1.680 56.425 54.840 -0.158 0.000 0.769 185 L CB -0.775 41.268 42.059 -0.026 0.000 0.908 185 L HN 0.070 nan 8.230 nan 0.000 0.438 186 K N -0.185 120.178 120.400 -0.062 0.000 2.057 186 K HA -0.124 4.196 4.320 0.000 0.000 0.206 186 K C 2.105 178.676 176.600 -0.049 0.000 1.050 186 K CA 1.748 58.010 56.287 -0.041 0.000 0.935 186 K CB -0.677 31.809 32.500 -0.023 0.000 0.715 186 K HN 0.405 nan 8.250 nan 0.000 0.439 187 T N 1.804 116.319 114.554 -0.064 0.000 2.720 187 T HA -0.060 4.290 4.350 0.000 0.000 0.268 187 T C 1.745 176.428 174.700 -0.028 0.000 1.037 187 T CA 1.878 63.942 62.100 -0.060 0.000 1.144 187 T CB -0.268 68.542 68.868 -0.097 0.000 0.864 187 T HN 0.272 nan 8.240 nan 0.000 0.444 188 L N 1.427 122.594 121.223 -0.094 0.000 2.156 188 L HA -0.047 4.293 4.340 0.000 0.000 0.208 188 L C 2.886 179.746 176.870 -0.017 0.000 1.095 188 L CA 1.158 55.981 54.840 -0.029 0.000 0.770 188 L CB -0.701 41.272 42.059 -0.144 0.000 0.914 188 L HN 0.389 nan 8.230 nan 0.000 0.439 189 S N 0.101 115.778 115.700 -0.038 0.000 2.419 189 S HA -0.220 4.250 4.470 0.000 0.000 0.235 189 S C 1.965 176.556 174.600 -0.014 0.000 1.019 189 S CA 1.345 59.530 58.200 -0.025 0.000 0.982 189 S CB -0.534 62.651 63.200 -0.025 0.000 0.789 189 S HN 0.531 nan 8.310 nan 0.000 0.490 190 E N 1.607 121.802 120.200 -0.009 0.000 2.347 190 E HA 0.088 4.438 4.350 0.000 0.000 0.196 190 E C 1.113 177.705 176.600 -0.014 0.000 1.008 190 E CA 0.328 56.724 56.400 -0.006 0.000 0.852 190 E CB -0.518 29.185 29.700 0.004 0.000 0.783 190 E HN 0.779 nan 8.360 nan 0.000 0.505 191 R N 0.325 120.813 120.500 -0.020 0.000 2.357 191 R HA 0.247 4.587 4.340 0.000 0.000 0.296 191 R C -1.780 174.490 176.300 -0.051 0.000 1.052 191 R CA -1.731 54.336 56.100 -0.054 0.000 0.988 191 R CB 1.205 31.447 30.300 -0.097 0.000 1.025 191 R HN 0.061 nan 8.270 nan 0.000 0.469 192 P HA -0.173 nan 4.420 nan 0.000 0.217 192 P C 1.240 178.518 177.300 -0.036 0.000 1.151 192 P CA 1.283 64.359 63.100 -0.041 0.000 0.828 192 P CB 0.136 31.811 31.700 -0.043 0.000 0.788 193 S N -0.606 115.059 115.700 -0.058 0.000 2.365 193 S HA -0.158 4.312 4.470 0.000 0.000 0.225 193 S C 2.043 176.636 174.600 -0.011 0.000 1.039 193 S CA 1.814 59.991 58.200 -0.038 0.000 1.033 193 S CB -1.838 61.315 63.200 -0.079 0.000 0.887 193 S HN -0.029 nan 8.310 nan 0.000 0.447 194 V N 2.094 121.998 119.914 -0.017 0.000 2.427 194 V HA -0.156 3.964 4.120 0.000 0.000 0.248 194 V C 2.901 178.998 176.094 0.004 0.000 1.051 194 V CA 2.008 64.311 62.300 0.005 0.000 1.048 194 V CB -0.964 30.864 31.823 0.009 0.000 0.666 194 V HN 0.529 nan 8.190 nan 0.000 0.456 195 Q N -0.140 119.658 119.800 -0.004 0.000 2.084 195 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 195 Q C 2.365 178.370 176.000 0.008 0.000 0.978 195 Q CA 1.858 57.661 55.803 -0.001 0.000 0.844 195 Q CB -0.213 28.521 28.738 -0.007 0.000 0.898 195 Q HN 0.580 nan 8.270 nan 0.000 0.426 196 K N 0.351 120.757 120.400 0.011 0.000 2.025 196 K HA -0.121 4.199 4.320 0.000 0.000 0.207 196 K C 1.977 178.601 176.600 0.040 0.000 1.049 196 K CA 1.055 57.356 56.287 0.023 0.000 0.933 196 K CB 0.032 32.549 32.500 0.028 0.000 0.714 196 K HN 0.013 nan 8.250 nan 0.000 0.438 197 V N 2.276 122.216 119.914 0.043 0.000 2.343 197 V HA -0.249 3.871 4.120 0.000 0.000 0.247 197 V C 2.017 178.141 176.094 0.049 0.000 1.051 197 V CA 1.863 64.198 62.300 0.058 0.000 1.036 197 V CB -0.574 31.277 31.823 0.046 0.000 0.654 197 V HN 0.426 nan 8.190 nan 0.000 0.451 198 N N 0.215 118.933 118.700 0.030 0.000 2.188 198 N HA -0.069 4.671 4.740 0.000 0.000 0.184 198 N C 1.865 177.388 175.510 0.021 0.000 1.018 198 N CA 1.541 54.603 53.050 0.021 0.000 0.858 198 N CB -0.350 38.143 38.487 0.009 0.000 0.989 198 N HN 0.485 nan 8.380 nan 0.000 0.426 199 A N 1.194 124.028 122.820 0.022 0.000 1.898 199 A HA -0.121 4.199 4.320 0.000 0.000 0.216 199 A C 1.777 179.379 177.584 0.030 0.000 1.181 199 A CA 1.493 53.542 52.037 0.021 0.000 0.620 199 A CB -0.385 18.625 19.000 0.016 0.000 0.819 199 A HN 0.095 nan 8.150 nan 0.000 0.442 200 D N -0.793 119.632 120.400 0.042 0.000 2.144 200 D HA -0.139 4.501 4.640 0.000 0.000 0.199 200 D C 2.051 178.386 176.300 0.058 0.000 0.984 200 D CA 1.191 55.223 54.000 0.055 0.000 0.834 200 D CB -0.315 40.535 40.800 0.082 0.000 0.955 200 D HN 0.543 nan 8.370 nan 0.000 0.465 201 R N 1.061 121.594 120.500 0.056 0.000 2.075 201 R HA -0.093 4.247 4.340 0.000 0.000 0.232 201 R C 1.858 178.185 176.300 0.045 0.000 1.126 201 R CA 1.181 57.314 56.100 0.055 0.000 0.963 201 R CB 0.120 30.445 30.300 0.041 0.000 0.858 201 R HN 0.058 nan 8.270 nan 0.000 0.435 202 K N -0.049 120.369 120.400 0.030 0.000 2.057 202 K HA -0.045 4.275 4.320 0.000 0.000 0.206 202 K C 2.132 178.752 176.600 0.033 0.000 1.050 202 K CA 1.241 57.540 56.287 0.020 0.000 0.935 202 K CB -0.115 32.391 32.500 0.010 0.000 0.715 202 K HN 0.218 nan 8.250 nan 0.000 0.439 203 A N 1.994 124.837 122.820 0.039 0.000 1.877 203 A HA -0.229 4.091 4.320 0.000 0.000 0.216 203 A C 2.001 179.628 177.584 0.073 0.000 1.186 203 A CA 1.757 53.822 52.037 0.046 0.000 0.620 203 A CB -0.682 18.342 19.000 0.040 0.000 0.822 203 A HN 0.353 nan 8.150 nan 0.000 0.443 204 N N -0.884 117.868 118.700 0.087 0.000 2.270 204 N HA -0.115 4.625 4.740 0.000 0.000 0.181 204 N C 1.528 177.149 175.510 0.185 0.000 1.016 204 N CA 1.738 54.873 53.050 0.142 0.000 0.870 204 N CB -0.081 38.476 38.487 0.116 0.000 0.979 204 N HN 0.428 nan 8.380 nan 0.000 0.431 205 T N 0.792 115.420 114.554 0.123 0.000 2.777 205 T HA -0.138 4.212 4.350 0.000 0.000 0.266 205 T C 1.638 176.377 174.700 0.064 0.000 1.040 205 T CA 1.059 63.217 62.100 0.097 0.000 1.141 205 T CB -0.193 68.695 68.868 0.035 0.000 0.868 205 T HN 0.409 nan 8.240 nan 0.000 0.444 206 E N 0.184 120.414 120.200 0.051 0.000 2.051 206 E HA -0.112 4.238 4.350 0.000 0.000 0.192 206 E C 1.045 177.668 176.600 0.039 0.000 0.991 206 E CA 0.427 56.846 56.400 0.033 0.000 0.799 206 E CB -0.146 29.571 29.700 0.028 0.000 0.748 206 E HN 0.229 nan 8.360 nan 0.000 0.449 210 S N 0.151 115.809 115.700 -0.071 0.000 2.406 210 S HA 0.056 4.526 4.470 0.000 0.000 0.228 210 S C 1.123 175.668 174.600 -0.091 0.000 1.020 210 S CA 0.409 58.574 58.200 -0.059 0.000 0.965 210 S CB -0.070 63.108 63.200 -0.037 0.000 0.798 210 S HN 0.267 nan 8.310 nan 0.000 0.488 211 R N 0.000 120.406 120.500 -0.157 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 55.973 56.100 -0.212 0.000 0.921 211 R CB 0.000 30.062 30.300 -0.397 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535