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_B 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 NK 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 54.903 54.840 0.105 0.000 0.813 2 L CB 0.000 42.137 42.059 0.129 0.000 0.961 3 K N 2.198 122.634 120.400 0.059 0.000 2.213 3 K HA 0.705 5.025 4.320 -0.000 0.000 0.270 3 K C -1.162 175.435 176.600 -0.005 0.000 1.002 3 K CA -0.722 55.590 56.287 0.041 0.000 0.868 3 K CB 1.917 34.428 32.500 0.018 0.000 1.093 3 K HN 0.647 nan 8.250 nan 0.000 0.454 4 L N 4.499 125.729 121.223 0.011 0.000 2.257 4 L HA 0.298 4.638 4.340 -0.000 0.000 0.290 4 L C -1.169 175.660 176.870 -0.068 0.000 1.044 4 L CA -0.220 54.559 54.840 -0.103 0.000 0.810 4 L CB 0.394 42.322 42.059 -0.218 0.000 1.193 4 L HN 0.697 nan 8.230 nan 0.000 0.425 5 C N 4.407 123.560 119.300 -0.245 0.000 2.382 5 C HA 1.013 5.473 4.460 -0.000 0.000 0.327 5 C C 0.837 175.679 174.990 -0.248 0.000 1.250 5 C CA 0.209 58.981 59.018 -0.409 0.000 1.707 5 C CB 0.158 27.204 27.740 -1.157 0.000 2.272 5 C HN 1.133 nan 8.230 nan 0.000 0.506 6 G N 1.723 110.449 108.800 -0.124 0.000 2.384 6 G HA2 0.389 4.349 3.960 -0.000 0.000 0.150 6 G HA3 0.389 4.349 3.960 -0.000 0.000 0.150 6 G C -1.364 173.284 174.900 -0.420 0.000 1.269 6 G CA -0.029 44.975 45.100 -0.160 0.000 1.094 6 G HN 1.199 nan 8.290 nan 0.000 0.467 7 F N -1.988 117.418 119.950 -0.907 0.000 2.628 7 F HA 0.820 5.347 4.527 -0.000 0.000 0.309 7 F C 0.662 175.899 175.800 -0.939 0.000 1.108 7 F CA -0.315 57.157 58.000 -0.881 0.000 0.971 7 F CB 1.377 40.045 39.000 -0.553 0.000 1.279 7 F HN 1.137 nan 8.300 nan 0.000 0.441 8 A N 1.536 124.030 122.820 -0.545 0.000 2.209 8 A HA 0.326 4.646 4.320 -0.000 0.000 0.212 8 A C 1.844 179.422 177.584 -0.011 0.000 1.158 8 A CA 1.190 53.087 52.037 -0.234 0.000 0.742 8 A CB -1.034 17.970 19.000 0.007 0.000 0.790 8 A HN 1.204 nan 8.150 nan 0.000 0.472 9 A N -0.527 122.378 122.820 0.141 0.000 2.167 9 A HA 0.220 4.540 4.320 -0.000 0.000 0.214 9 A C 1.471 179.145 177.584 0.150 0.000 1.151 9 A CA 0.831 53.006 52.037 0.231 0.000 0.735 9 A CB -0.389 18.866 19.000 0.424 0.000 0.802 9 A HN 0.497 nan 8.150 nan 0.000 0.467 10 S N 1.057 116.698 115.700 -0.098 0.000 2.499 10 S HA 0.142 4.612 4.470 -0.000 0.000 0.275 10 S C 1.370 175.991 174.600 0.035 0.000 1.257 10 S CA -0.199 57.928 58.200 -0.122 0.000 1.050 10 S CB 0.193 63.060 63.200 -0.555 0.000 0.937 10 S HN 0.600 nan 8.310 nan 0.000 0.490 11 N N 5.259 124.009 118.700 0.084 0.000 2.120 11 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 11 N C 1.168 176.670 175.510 -0.014 0.000 1.024 11 N CA 1.712 54.771 53.050 0.015 0.000 0.852 11 N CB -0.848 37.650 38.487 0.018 0.000 1.003 11 N HN 0.768 nan 8.380 nan 0.000 0.424 12 Y N -0.027 120.369 120.300 0.161 0.000 2.293 12 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 12 Y C 2.446 178.380 175.900 0.058 0.000 1.137 12 Y CA 1.041 59.223 58.100 0.137 0.000 1.202 12 Y CB -0.604 37.938 38.460 0.137 0.000 0.990 12 Y HN 0.090 nan 8.280 nan 0.000 0.537 13 Y N 1.170 121.484 120.300 0.022 0.000 2.163 13 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 13 Y C 2.041 177.889 175.900 -0.086 0.000 1.136 13 Y CA 1.716 59.764 58.100 -0.088 0.000 1.147 13 Y CB -0.462 37.868 38.460 -0.217 0.000 0.987 13 Y HN 0.020 nan 8.280 nan 0.000 0.509 14 N N 0.806 119.581 118.700 0.125 0.000 2.289 14 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 14 N C 1.772 177.229 175.510 -0.088 0.000 1.016 14 N CA 1.303 54.361 53.050 0.013 0.000 0.872 14 N CB -0.369 38.151 38.487 0.056 0.000 0.973 14 N HN 0.466 nan 8.380 nan 0.000 0.433 15 K N 1.053 121.392 120.400 -0.101 0.000 2.032 15 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 15 K C 1.736 178.270 176.600 -0.109 0.000 1.048 15 K CA 1.028 57.244 56.287 -0.119 0.000 0.927 15 K CB 0.063 32.497 32.500 -0.110 0.000 0.712 15 K HN -0.109 nan 8.250 nan 0.000 0.441 16 V N 1.547 121.375 119.914 -0.144 0.000 2.307 16 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 16 V C 2.435 178.327 176.094 -0.338 0.000 1.045 16 V CA 1.990 64.162 62.300 -0.214 0.000 1.024 16 V CB -0.499 31.176 31.823 -0.247 0.000 0.651 16 V HN 0.408 nan 8.190 nan 0.000 0.449 17 K N -0.103 120.047 120.400 -0.416 0.000 2.063 17 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 17 K C 2.166 178.604 176.600 -0.270 0.000 1.048 17 K CA 1.631 57.642 56.287 -0.459 0.000 0.928 17 K CB -0.247 32.058 32.500 -0.325 0.000 0.713 17 K HN 0.370 nan 8.250 nan 0.000 0.442 18 L N 0.222 121.360 121.223 -0.141 0.000 2.046 18 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 18 L C 2.601 179.447 176.870 -0.041 0.000 1.077 18 L CA 1.304 56.118 54.840 -0.044 0.000 0.747 18 L CB -0.544 41.535 42.059 0.033 0.000 0.896 18 L HN 0.323 nan 8.230 nan 0.000 0.432 19 A N 0.030 122.808 122.820 -0.069 0.000 1.902 19 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 19 A C 2.220 179.730 177.584 -0.123 0.000 1.181 19 A CA 1.483 53.489 52.037 -0.051 0.000 0.623 19 A CB -0.693 18.273 19.000 -0.056 0.000 0.818 19 A HN 0.352 nan 8.150 nan 0.000 0.443 20 L N -0.760 120.307 121.223 -0.261 0.000 2.017 20 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 20 L C 2.603 179.377 176.870 -0.160 0.000 1.073 20 L CA 1.135 55.766 54.840 -0.349 0.000 0.745 20 L CB -0.505 41.043 42.059 -0.853 0.000 0.894 20 L HN 0.368 nan 8.230 nan 0.000 0.432 21 L N -0.780 120.382 121.223 -0.102 0.000 2.046 21 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 21 L C 2.727 179.573 176.870 -0.040 0.000 1.077 21 L CA 1.068 55.921 54.840 0.022 0.000 0.747 21 L CB -0.516 41.567 42.059 0.039 0.000 0.896 21 L HN 0.272 nan 8.230 nan 0.000 0.432 22 E N 0.374 120.529 120.200 -0.076 0.000 2.153 22 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 22 E C 1.845 178.397 176.600 -0.080 0.000 0.988 22 E CA 1.112 57.442 56.400 -0.117 0.000 0.811 22 E CB 0.011 29.637 29.700 -0.122 0.000 0.746 22 E HN 0.472 nan 8.360 nan 0.000 0.466 23 K N 0.087 120.451 120.400 -0.060 0.000 2.374 23 K HA 0.069 4.389 4.320 -0.000 0.000 0.196 23 K C -0.184 176.386 176.600 -0.051 0.000 1.023 23 K CA 0.020 56.278 56.287 -0.048 0.000 1.103 23 K CB 0.135 32.605 32.500 -0.049 0.000 0.848 23 K HN 0.099 nan 8.250 nan 0.000 0.528 24 N N 0.178 118.851 118.700 -0.045 0.000 2.725 24 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 24 N C -1.089 174.394 175.510 -0.046 0.000 1.103 24 N CA 0.167 53.201 53.050 -0.027 0.000 0.707 24 N CB -1.313 37.159 38.487 -0.023 0.000 1.043 24 N HN -0.099 nan 8.380 nan 0.000 0.553 25 V N 0.550 120.408 119.914 -0.094 0.000 2.461 25 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 25 V C -1.675 174.428 176.094 0.016 0.000 1.047 25 V CA -1.280 60.894 62.300 -0.210 0.000 0.955 25 V CB 1.064 32.566 31.823 -0.535 0.000 0.988 25 V HN -0.030 nan 8.190 nan 0.000 0.471 26 P HA 0.463 nan 4.420 nan 0.000 0.276 26 P C -0.975 176.423 177.300 0.164 0.000 1.230 26 P CA -0.028 63.104 63.100 0.054 0.000 0.776 26 P CB 0.407 32.105 31.700 -0.004 0.000 0.888 27 F N -1.339 118.558 119.950 -0.088 0.000 2.668 27 F HA 0.612 5.139 4.527 -0.000 0.000 0.309 27 F C -1.090 174.675 175.800 -0.058 0.000 1.117 27 F CA -1.436 56.517 58.000 -0.078 0.000 0.951 27 F CB 1.507 40.443 39.000 -0.106 0.000 1.323 27 F HN 0.236 nan 8.300 nan 0.000 0.451 28 E N 1.339 121.568 120.200 0.048 0.000 2.171 28 E HA 0.302 4.652 4.350 -0.000 0.000 0.271 28 E C -1.324 175.329 176.600 0.089 0.000 0.916 28 E CA -0.578 55.803 56.400 -0.033 0.000 0.774 28 E CB 1.481 31.172 29.700 -0.014 0.000 1.128 28 E HN 0.791 nan 8.360 nan 0.000 0.403 29 E N 2.583 122.817 120.200 0.056 0.000 2.229 29 E HA 0.239 4.589 4.350 -0.000 0.000 0.283 29 E C -0.927 175.703 176.600 0.049 0.000 1.030 29 E CA -0.504 55.977 56.400 0.135 0.000 0.836 29 E CB 1.808 31.617 29.700 0.182 0.000 1.068 29 E HN 0.209 nan 8.360 nan 0.000 0.401 30 V N 4.658 124.591 119.914 0.031 0.000 2.384 30 V HA 0.126 4.246 4.120 -0.000 0.000 0.287 30 V C -0.276 175.763 176.094 -0.092 0.000 1.020 30 V CA -0.860 61.419 62.300 -0.035 0.000 0.850 30 V CB 1.288 33.083 31.823 -0.046 0.000 0.987 30 V HN 0.539 nan 8.190 nan 0.000 0.436 31 L N 5.318 126.451 121.223 -0.149 0.000 2.418 31 L HA 0.614 4.954 4.340 -0.000 0.000 0.274 31 L C 0.397 177.094 176.870 -0.289 0.000 1.135 31 L CA 0.529 55.180 54.840 -0.315 0.000 0.870 31 L CB 0.466 42.284 42.059 -0.402 0.000 1.154 31 L HN 0.816 nan 8.230 nan 0.000 0.462 32 A N 5.698 128.351 122.820 -0.279 0.000 2.499 32 A HA 0.451 4.771 4.320 -0.000 0.000 0.280 32 A C -1.286 176.336 177.584 0.063 0.000 1.135 32 A CA -0.621 51.384 52.037 -0.054 0.000 0.744 32 A CB -0.018 19.053 19.000 0.118 0.000 1.213 32 A HN 0.763 nan 8.150 nan 0.000 0.434 33 W N 2.321 123.676 121.300 0.091 0.000 2.215 33 W HA 0.455 5.115 4.660 -0.000 0.000 0.342 33 W C 0.611 177.145 176.519 0.025 0.000 1.237 33 W CA -0.963 56.342 57.345 -0.068 0.000 1.283 33 W CB 0.489 29.844 29.460 -0.176 0.000 1.131 33 W HN 0.368 nan 8.180 nan 0.000 0.606 34 I N 2.976 123.695 120.570 0.248 0.000 2.821 34 I HA -0.032 4.138 4.170 -0.000 0.000 0.294 34 I C 1.386 177.572 176.117 0.115 0.000 1.210 34 I CA 1.391 62.804 61.300 0.188 0.000 1.430 34 I CB -0.798 37.273 38.000 0.119 0.000 1.356 34 I HN 0.904 nan 8.210 nan 0.000 0.563 35 G N 5.559 114.422 108.800 0.106 0.000 2.194 35 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 35 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 35 G C 0.444 175.392 174.900 0.080 0.000 0.987 35 G CA 0.061 45.200 45.100 0.064 0.000 0.635 35 G HN 0.651 nan 8.290 nan 0.000 0.520 36 E N 0.680 120.958 120.200 0.131 0.000 2.876 36 E HA 0.171 4.521 4.350 -0.000 0.000 0.208 36 E C 0.797 177.487 176.600 0.149 0.000 0.981 36 E CA 0.400 56.882 56.400 0.136 0.000 1.174 36 E CB 0.833 30.646 29.700 0.187 0.000 1.047 36 E HN 0.586 nan 8.360 nan 0.000 0.477 37 T N -1.131 113.511 114.554 0.145 0.000 2.816 37 T HA 0.122 4.472 4.350 -0.000 0.000 0.282 37 T C 0.230 174.958 174.700 0.047 0.000 0.993 37 T CA -0.748 61.451 62.100 0.165 0.000 0.994 37 T CB 1.540 70.482 68.868 0.123 0.000 1.025 37 T HN -0.154 nan 8.240 nan 0.000 0.529 38 D N 0.915 121.315 120.400 -0.000 0.000 2.393 38 D HA 0.159 4.799 4.640 -0.000 0.000 0.232 38 D C 1.424 177.581 176.300 -0.238 0.000 1.192 38 D CA -0.373 53.584 54.000 -0.071 0.000 0.882 38 D CB 0.566 41.396 40.800 0.050 0.000 1.038 38 D HN 0.702 nan 8.370 nan 0.000 0.499 39 T N -0.560 113.911 114.554 -0.138 0.000 3.148 39 T HA -0.089 4.261 4.350 -0.000 0.000 0.253 39 T C 1.631 176.259 174.700 -0.119 0.000 1.134 39 T CA 0.836 62.850 62.100 -0.143 0.000 1.051 39 T CB -0.291 68.529 68.868 -0.081 0.000 0.959 39 T HN 0.368 nan 8.240 nan 0.000 0.525 40 T N -0.980 113.514 114.554 -0.100 0.000 3.014 40 T HA 0.346 4.696 4.350 -0.000 0.000 0.263 40 T C 2.151 176.794 174.700 -0.095 0.000 1.078 40 T CA 0.520 62.576 62.100 -0.073 0.000 1.135 40 T CB -0.383 68.461 68.868 -0.040 0.000 0.895 40 T HN 0.433 nan 8.240 nan 0.000 0.480 41 A N 0.526 123.252 122.820 -0.157 0.000 1.997 41 A HA 0.352 4.672 4.320 -0.000 0.000 0.212 41 A C 1.659 179.082 177.584 -0.268 0.000 1.178 41 A CA 0.888 52.821 52.037 -0.172 0.000 0.698 41 A CB -0.059 18.867 19.000 -0.124 0.000 0.842 41 A HN 0.471 nan 8.150 nan 0.000 0.458 42 T N 0.314 114.620 114.554 -0.413 0.000 3.068 42 T HA 0.442 4.792 4.350 -0.000 0.000 0.364 42 T C -2.472 172.106 174.700 -0.204 0.000 1.161 42 T CA -1.457 60.434 62.100 -0.348 0.000 1.155 42 T CB 1.149 69.688 68.868 -0.549 0.000 1.060 42 T HN 0.017 nan 8.240 nan 0.000 0.513 43 P HA 0.143 nan 4.420 nan 0.000 0.221 43 P C 0.890 178.151 177.300 -0.066 0.000 1.150 43 P CA 0.449 63.496 63.100 -0.087 0.000 0.800 43 P CB 0.213 31.875 31.700 -0.063 0.000 0.787 44 A N -0.956 121.828 122.820 -0.060 0.000 2.387 44 A HA 0.532 4.852 4.320 -0.000 0.000 0.234 44 A C 1.506 179.074 177.584 -0.027 0.000 1.253 44 A CA 0.440 52.454 52.037 -0.038 0.000 0.894 44 A CB -0.973 18.008 19.000 -0.033 0.000 0.963 44 A HN 0.197 nan 8.150 nan 0.000 0.508 45 G N 0.038 108.810 108.800 -0.045 0.000 2.153 45 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 45 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 45 G C 0.085 175.014 174.900 0.047 0.000 0.994 45 G CA 0.429 45.521 45.100 -0.014 0.000 0.698 45 G HN 0.403 nan 8.290 nan 0.000 0.521 46 K N 0.122 120.541 120.400 0.031 0.000 2.237 46 K HA 0.595 4.915 4.320 -0.000 0.000 0.270 46 K C 0.641 177.349 176.600 0.179 0.000 1.015 46 K CA -0.058 56.276 56.287 0.078 0.000 0.949 46 K CB 2.087 34.597 32.500 0.017 0.000 0.976 46 K HN 0.897 nan 8.250 nan 0.000 0.472 47 V N -0.021 120.011 119.914 0.197 0.000 2.628 47 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 47 V C -2.461 173.704 176.094 0.119 0.000 1.045 47 V CA -1.988 60.441 62.300 0.215 0.000 0.905 47 V CB 1.939 33.853 31.823 0.151 0.000 0.997 47 V HN 0.637 nan 8.190 nan 0.000 0.436 48 P HA 0.574 nan 4.420 nan 0.000 0.283 48 P C -1.775 175.645 177.300 0.200 0.000 1.278 48 P CA -0.259 62.930 63.100 0.148 0.000 0.834 48 P CB 1.517 33.273 31.700 0.092 0.000 1.150 52 T N -0.085 114.477 114.554 0.014 0.000 2.773 52 T HA 0.655 5.005 4.350 -0.000 0.000 0.278 52 T C 0.870 175.591 174.700 0.035 0.000 1.011 52 T CA 0.171 62.294 62.100 0.039 0.000 1.014 52 T CB 1.784 70.682 68.868 0.050 0.000 1.293 52 T HN 0.630 nan 8.240 nan 0.000 0.554 53 E N 0.445 120.675 120.200 0.049 0.000 2.106 53 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 53 E C 2.286 178.903 176.600 0.029 0.000 0.984 53 E CA 1.879 58.302 56.400 0.038 0.000 0.806 53 E CB -1.179 28.547 29.700 0.043 0.000 0.750 53 E HN 0.869 nan 8.360 nan 0.000 0.458 54 S N -1.606 114.114 115.700 0.032 0.000 2.489 54 S HA 0.442 4.912 4.470 -0.000 0.000 0.228 54 S C 1.308 175.907 174.600 -0.002 0.000 0.995 54 S CA 0.764 58.979 58.200 0.024 0.000 0.934 54 S CB 0.146 63.376 63.200 0.050 0.000 0.771 54 S HN 1.508 nan 8.310 nan 0.000 0.522 55 G N 0.301 109.090 108.800 -0.019 0.000 2.352 55 G HA2 0.377 4.337 3.960 -0.000 0.000 0.283 55 G HA3 0.377 4.337 3.960 -0.000 0.000 0.283 55 G C -1.187 173.679 174.900 -0.057 0.000 1.308 55 G CA -0.356 44.723 45.100 -0.035 0.000 0.892 55 G HN 1.114 nan 8.290 nan 0.000 0.504 56 S N -1.147 114.520 115.700 -0.056 0.000 2.570 56 S HA 0.884 5.354 4.470 -0.000 0.000 0.286 56 S C -0.941 173.618 174.600 -0.067 0.000 1.099 56 S CA -0.794 57.380 58.200 -0.043 0.000 0.913 56 S CB 2.053 65.259 63.200 0.011 0.000 1.085 56 S HN 1.047 nan 8.310 nan 0.000 0.480 57 L N 1.299 122.489 121.223 -0.055 0.000 2.431 57 L HA 0.538 4.878 4.340 -0.000 0.000 0.266 57 L C -0.180 176.706 176.870 0.026 0.000 0.978 57 L CA -0.987 53.824 54.840 -0.047 0.000 0.822 57 L CB 2.403 44.396 42.059 -0.110 0.000 1.310 57 L HN 1.121 nan 8.230 nan 0.000 0.409 58 C N -1.319 117.994 119.300 0.023 0.000 2.849 58 C HA 0.511 4.971 4.460 -0.000 0.000 0.271 58 C C -0.035 174.975 174.990 0.033 0.000 1.519 58 C CA -0.438 58.615 59.018 0.058 0.000 1.783 58 C CB -0.518 27.222 27.740 0.001 0.000 2.869 58 C HN 0.686 nan 8.230 nan 0.000 0.527 59 E N 1.122 121.334 120.200 0.019 0.000 2.275 59 E HA 0.268 4.618 4.350 -0.000 0.000 0.270 59 E C 0.643 177.258 176.600 0.024 0.000 0.882 59 E CA 0.295 56.696 56.400 0.002 0.000 0.758 59 E CB 2.428 32.118 29.700 -0.018 0.000 1.195 59 E HN 0.434 nan 8.360 nan 0.000 0.419 60 S N 2.052 117.777 115.700 0.041 0.000 2.383 60 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 60 S C 1.488 176.136 174.600 0.080 0.000 1.030 60 S CA 1.323 59.573 58.200 0.083 0.000 1.002 60 S CB 0.085 63.400 63.200 0.192 0.000 0.829 60 S HN 0.380 nan 8.310 nan 0.000 0.467 61 E N 1.078 121.328 120.200 0.083 0.000 2.216 61 E HA 0.066 4.416 4.350 -0.000 0.000 0.192 61 E C 1.886 178.521 176.600 0.058 0.000 0.988 61 E CA 0.658 57.102 56.400 0.074 0.000 0.834 61 E CB -0.490 29.255 29.700 0.075 0.000 0.772 61 E HN 0.408 nan 8.360 nan 0.000 0.479 62 V N 0.559 120.501 119.914 0.048 0.000 2.343 62 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 62 V C 2.237 178.381 176.094 0.082 0.000 1.051 62 V CA 1.587 63.918 62.300 0.051 0.000 1.036 62 V CB -0.389 31.451 31.823 0.027 0.000 0.654 62 V HN 0.281 nan 8.190 nan 0.000 0.451 63 I N 0.272 120.882 120.570 0.068 0.000 2.202 63 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 63 I C 2.267 178.465 176.117 0.135 0.000 1.091 63 I CA 1.941 63.295 61.300 0.090 0.000 1.368 63 I CB -0.529 37.487 38.000 0.027 0.000 1.058 63 I HN 0.380 nan 8.210 nan 0.000 0.410 64 N N 0.154 118.900 118.700 0.077 0.000 2.166 64 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 64 N C 1.692 177.244 175.510 0.070 0.000 1.019 64 N CA 0.760 53.845 53.050 0.057 0.000 0.856 64 N CB 0.063 38.568 38.487 0.030 0.000 0.993 64 N HN 0.327 nan 8.380 nan 0.000 0.426 65 E N 0.534 120.782 120.200 0.079 0.000 2.110 65 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 65 E C 1.631 178.282 176.600 0.086 0.000 0.988 65 E CA 0.834 57.275 56.400 0.068 0.000 0.804 65 E CB -0.310 29.429 29.700 0.064 0.000 0.745 65 E HN 0.551 nan 8.360 nan 0.000 0.458 66 Y N 1.476 121.790 120.300 0.024 0.000 2.200 66 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 66 Y C 2.160 178.099 175.900 0.064 0.000 1.137 66 Y CA 1.253 59.372 58.100 0.032 0.000 1.163 66 Y CB -0.300 38.181 38.460 0.034 0.000 0.988 66 Y HN -0.087 nan 8.280 nan 0.000 0.518 67 L N 0.017 121.287 121.223 0.078 0.000 2.093 67 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 67 L C 2.479 179.358 176.870 0.016 0.000 1.085 67 L CA 1.243 56.130 54.840 0.077 0.000 0.755 67 L CB -0.532 41.589 42.059 0.104 0.000 0.904 67 L HN 0.205 nan 8.230 nan 0.000 0.435 68 E N 0.252 120.446 120.200 -0.009 0.000 2.110 68 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 68 E C 2.225 178.783 176.600 -0.070 0.000 0.988 68 E CA 1.409 57.798 56.400 -0.018 0.000 0.804 68 E CB -0.026 29.670 29.700 -0.007 0.000 0.745 68 E HN 0.480 nan 8.360 nan 0.000 0.458 69 A N 0.633 123.372 122.820 -0.134 0.000 1.935 69 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 69 A C 2.226 179.642 177.584 -0.280 0.000 1.178 69 A CA 1.361 53.298 52.037 -0.168 0.000 0.640 69 A CB -0.087 18.831 19.000 -0.136 0.000 0.825 69 A HN 0.227 nan 8.150 nan 0.000 0.447 70 A N -2.037 120.494 122.820 -0.483 0.000 2.044 70 A HA 0.332 4.652 4.320 -0.000 0.000 0.213 70 A C 0.413 177.516 177.584 -0.802 0.000 1.169 70 A CA 0.428 52.026 52.037 -0.733 0.000 0.724 70 A CB -0.108 18.147 19.000 -1.242 0.000 0.840 70 A HN 0.454 nan 8.150 nan 0.000 0.463 71 Y N -0.485 119.695 120.300 -0.199 0.000 2.658 71 Y HA 0.330 4.880 4.550 -0.000 0.000 0.362 71 Y C -2.066 173.784 175.900 -0.083 0.000 1.017 71 Y CA -2.187 55.846 58.100 -0.111 0.000 1.134 71 Y CB 1.000 39.408 38.460 -0.087 0.000 1.144 71 Y HN 0.200 nan 8.280 nan 0.000 0.655 72 P HA -0.056 nan 4.420 nan 0.000 0.241 72 P C 0.978 178.286 177.300 0.013 0.000 1.191 72 P CA 0.879 63.974 63.100 -0.007 0.000 0.771 72 P CB 0.493 32.170 31.700 -0.039 0.000 0.929 73 Q N -0.325 119.494 119.800 0.033 0.000 2.096 73 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 73 Q C 0.155 176.165 176.000 0.017 0.000 0.982 73 Q CA 1.214 57.032 55.803 0.025 0.000 0.850 73 Q CB -0.415 28.345 28.738 0.036 0.000 0.901 73 Q HN 0.181 nan 8.270 nan 0.000 0.422 74 T N 2.807 117.374 114.554 0.021 0.000 3.155 74 T HA 0.262 4.612 4.350 -0.000 0.000 0.384 74 T C -2.599 172.108 174.700 0.013 0.000 1.351 74 T CA -1.319 60.786 62.100 0.008 0.000 1.198 74 T CB 1.363 70.228 68.868 -0.005 0.000 1.106 74 T HN 0.038 nan 8.240 nan 0.000 0.564 75 P HA 0.221 nan 4.420 nan 0.000 0.271 75 P C 0.102 177.416 177.300 0.023 0.000 1.216 75 P CA -0.265 62.843 63.100 0.013 0.000 0.776 75 P CB 1.175 32.878 31.700 0.005 0.000 0.881 76 L N 1.968 123.206 121.223 0.026 0.000 2.808 76 L HA 0.309 4.649 4.340 -0.000 0.000 0.246 76 L C 0.437 177.310 176.870 0.005 0.000 1.153 76 L CA 0.137 54.999 54.840 0.037 0.000 0.956 76 L CB 0.017 42.110 42.059 0.056 0.000 1.270 76 L HN 0.275 nan 8.230 nan 0.000 0.528 77 L N 0.112 121.336 121.223 0.001 0.000 2.381 77 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 77 L C -2.221 174.646 176.870 -0.006 0.000 0.997 77 L CA -1.859 52.977 54.840 -0.008 0.000 0.818 77 L CB 2.197 44.252 42.059 -0.006 0.000 1.310 77 L HN -0.180 nan 8.230 nan 0.000 0.416 78 P HA 0.136 nan 4.420 nan 0.000 0.271 78 P C -0.013 177.284 177.300 -0.006 0.000 1.233 78 P CA -0.430 62.666 63.100 -0.006 0.000 0.789 78 P CB 0.900 32.595 31.700 -0.008 0.000 0.951 79 R N 0.532 121.029 120.500 -0.004 0.000 2.093 79 R HA -0.061 4.279 4.340 -0.000 0.000 0.224 79 R C 0.196 176.493 176.300 -0.005 0.000 1.101 79 R CA 0.505 56.602 56.100 -0.005 0.000 0.979 79 R CB -0.387 29.910 30.300 -0.004 0.000 0.877 79 R HN 0.566 nan 8.270 nan 0.000 0.441 80 D N 1.572 121.970 120.400 -0.004 0.000 2.434 80 D HA 0.039 4.679 4.640 -0.000 0.000 0.252 80 D C -2.125 174.172 176.300 -0.005 0.000 1.185 80 D CA -1.338 52.660 54.000 -0.004 0.000 0.886 80 D CB 1.101 41.898 40.800 -0.005 0.000 1.148 80 D HN 0.028 nan 8.370 nan 0.000 0.483 84 A N 1.003 123.817 122.820 -0.011 0.000 1.933 84 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 84 A C 1.980 179.560 177.584 -0.006 0.000 1.175 84 A CA 2.241 54.273 52.037 -0.009 0.000 0.628 84 A CB -0.865 18.131 19.000 -0.005 0.000 0.814 84 A HN 0.368 nan 8.150 nan 0.000 0.444 85 G N -0.154 108.644 108.800 -0.003 0.000 2.418 85 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 85 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 85 G C 1.556 176.457 174.900 0.000 0.000 1.158 85 G CA 1.001 46.102 45.100 0.003 0.000 0.771 85 G HN 0.406 nan 8.290 nan 0.000 0.545 86 K N 0.499 120.891 120.400 -0.014 0.000 2.147 86 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 86 K C 2.559 179.139 176.600 -0.034 0.000 1.049 86 K CA 0.515 56.784 56.287 -0.029 0.000 0.936 86 K CB -0.890 31.582 32.500 -0.046 0.000 0.722 86 K HN 0.304 nan 8.250 nan 0.000 0.446 87 V N 1.335 121.231 119.914 -0.029 0.000 2.358 87 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 87 V C 2.429 178.520 176.094 -0.005 0.000 1.047 87 V CA 1.548 63.828 62.300 -0.033 0.000 1.035 87 V CB -0.377 31.424 31.823 -0.037 0.000 0.658 87 V HN 0.282 nan 8.190 nan 0.000 0.452 88 R N -0.374 120.131 120.500 0.009 0.000 2.115 88 R HA -0.150 4.189 4.340 -0.000 0.000 0.230 88 R C 2.347 178.681 176.300 0.056 0.000 1.111 88 R CA 1.345 57.462 56.100 0.029 0.000 0.976 88 R CB -0.204 30.111 30.300 0.026 0.000 0.870 88 R HN 0.617 nan 8.270 nan 0.000 0.445 89 E N 0.985 121.218 120.200 0.056 0.000 2.077 89 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 89 E C 1.885 178.577 176.600 0.154 0.000 0.989 89 E CA 0.942 57.401 56.400 0.098 0.000 0.800 89 E CB 0.035 29.771 29.700 0.059 0.000 0.746 89 E HN 0.260 nan 8.360 nan 0.000 0.452 90 I N 0.226 120.852 120.570 0.092 0.000 2.179 90 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 90 I C 2.355 178.618 176.117 0.244 0.000 1.088 90 I CA 0.727 62.115 61.300 0.146 0.000 1.357 90 I CB -0.129 37.868 38.000 -0.005 0.000 1.051 90 I HN 0.050 nan 8.210 nan 0.000 0.409 91 V N 0.401 120.400 119.914 0.142 0.000 2.287 91 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 91 V C 2.479 178.647 176.094 0.124 0.000 1.053 91 V CA 2.561 64.940 62.300 0.132 0.000 1.027 91 V CB -1.003 30.871 31.823 0.085 0.000 0.646 91 V HN 0.483 nan 8.190 nan 0.000 0.447 92 T N -0.295 114.321 114.554 0.104 0.000 2.737 92 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 92 T C 1.706 176.383 174.700 -0.038 0.000 1.038 92 T CA 1.760 63.873 62.100 0.023 0.000 1.144 92 T CB -0.387 68.498 68.868 0.028 0.000 0.866 92 T HN 0.385 nan 8.240 nan 0.000 0.434 93 F N 1.487 121.451 119.950 0.023 0.000 2.102 93 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 93 F C 2.005 177.802 175.800 -0.005 0.000 1.105 93 F CA 0.681 58.746 58.000 0.109 0.000 1.239 93 F CB -0.467 38.717 39.000 0.305 0.000 0.991 93 F HN 0.025 nan 8.300 nan 0.000 0.474 94 L N 0.494 121.869 121.223 0.253 0.000 2.046 94 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 94 L C 2.073 178.856 176.870 -0.145 0.000 1.077 94 L CA 1.983 56.785 54.840 -0.063 0.000 0.747 94 L CB -0.897 41.146 42.059 -0.027 0.000 0.896 94 L HN 0.221 nan 8.230 nan 0.000 0.432 95 E N -0.697 119.426 120.200 -0.128 0.000 2.051 95 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 95 E C 2.285 178.721 176.600 -0.273 0.000 0.979 95 E CA 1.227 57.517 56.400 -0.183 0.000 0.803 95 E CB -0.214 29.472 29.700 -0.023 0.000 0.761 95 E HN 0.486 nan 8.360 nan 0.000 0.451 96 L N -0.130 120.805 121.223 -0.481 0.000 2.093 96 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 96 L C 1.903 178.306 176.870 -0.779 0.000 1.085 96 L CA 1.131 55.514 54.840 -0.762 0.000 0.755 96 L CB -0.152 41.140 42.059 -1.279 0.000 0.904 96 L HN 0.196 nan 8.230 nan 0.000 0.435 97 Y N -2.437 117.595 120.300 -0.447 0.000 2.483 97 Y HA 0.118 4.668 4.550 -0.000 0.000 0.258 97 Y C 1.732 177.502 175.900 -0.217 0.000 1.083 97 Y CA -0.205 57.517 58.100 -0.631 0.000 1.283 97 Y CB 0.022 37.608 38.460 -1.456 0.000 1.178 97 Y HN -0.066 nan 8.280 nan 0.000 0.515 98 L N -0.658 120.533 121.223 -0.054 0.000 2.356 98 L HA 0.103 4.443 4.340 -0.000 0.000 0.193 98 L C 2.418 179.280 176.870 -0.015 0.000 1.087 98 L CA 1.203 56.045 54.840 0.004 0.000 0.817 98 L CB -0.691 41.310 42.059 -0.097 0.000 1.035 98 L HN -0.039 nan 8.230 nan 0.000 0.482 99 E N 0.308 120.448 120.200 -0.099 0.000 2.015 99 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 99 E C 2.236 178.796 176.600 -0.067 0.000 0.991 99 E CA 1.415 57.760 56.400 -0.091 0.000 0.802 99 E CB -0.189 29.314 29.700 -0.327 0.000 0.759 99 E HN 0.329 nan 8.360 nan 0.000 0.447 100 L N 0.520 121.691 121.223 -0.088 0.000 2.131 100 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 100 L C 2.541 179.366 176.870 -0.075 0.000 1.092 100 L CA 1.358 56.147 54.840 -0.085 0.000 0.759 100 L CB -0.484 41.514 42.059 -0.101 0.000 0.903 100 L HN 0.148 nan 8.230 nan 0.000 0.435 101 T N -0.134 114.408 114.554 -0.020 0.000 2.737 101 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 101 T C 1.996 176.699 174.700 0.005 0.000 1.038 101 T CA 1.298 63.426 62.100 0.046 0.000 1.144 101 T CB -0.143 68.823 68.868 0.163 0.000 0.866 101 T HN 0.433 nan 8.240 nan 0.000 0.434 102 A N 1.505 124.322 122.820 -0.004 0.000 1.968 102 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 102 A C 2.245 179.617 177.584 -0.353 0.000 1.169 102 A CA 1.451 53.489 52.037 0.002 0.000 0.638 102 A CB -0.556 18.555 19.000 0.185 0.000 0.812 102 A HN 0.418 nan 8.150 nan 0.000 0.446 103 R N -0.091 120.022 120.500 -0.645 0.000 2.159 103 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 103 R C 1.365 177.331 176.300 -0.557 0.000 1.131 103 R CA 1.526 56.898 56.100 -1.214 0.000 0.982 103 R CB -0.158 29.812 30.300 -0.550 0.000 0.868 103 R HN 0.380 nan 8.270 nan 0.000 0.453 104 E N 0.467 120.515 120.200 -0.254 0.000 2.333 104 E HA -0.152 4.197 4.350 -0.000 0.000 0.198 104 E C 1.678 178.247 176.600 -0.051 0.000 1.007 104 E CA 0.890 57.233 56.400 -0.095 0.000 0.845 104 E CB 0.064 29.741 29.700 -0.037 0.000 0.766 104 E HN 0.488 nan 8.360 nan 0.000 0.507 105 L N -0.791 120.390 121.223 -0.069 0.000 2.513 105 L HA 0.039 4.379 4.340 -0.000 0.000 0.222 105 L C 1.825 178.722 176.870 0.045 0.000 1.096 105 L CA -0.032 54.796 54.840 -0.020 0.000 0.857 105 L CB -0.225 41.809 42.059 -0.041 0.000 1.026 105 L HN -0.009 nan 8.230 nan 0.000 0.469 106 Y N 0.624 120.917 120.300 -0.013 0.000 2.193 106 Y HA -0.131 4.419 4.550 -0.000 0.000 0.285 106 Y C -0.051 175.936 175.900 0.146 0.000 1.166 106 Y CA 0.264 58.382 58.100 0.030 0.000 1.181 106 Y CB -2.239 36.466 38.460 0.408 0.000 0.976 106 Y HN 0.190 nan 8.280 nan 0.000 0.520 107 P HA -0.190 nan 4.420 nan 0.000 0.216 107 P C 1.614 179.028 177.300 0.190 0.000 1.153 107 P CA 2.319 65.613 63.100 0.323 0.000 0.858 107 P CB 0.015 31.819 31.700 0.174 0.000 0.789 108 E N -0.845 119.389 120.200 0.058 0.000 2.086 108 E HA -0.052 4.297 4.350 -0.000 0.000 0.190 108 E C 1.928 178.459 176.600 -0.115 0.000 0.975 108 E CA 0.824 57.211 56.400 -0.022 0.000 0.813 108 E CB -0.495 29.170 29.700 -0.058 0.000 0.768 108 E HN 0.015 nan 8.360 nan 0.000 0.457 109 A N -0.131 122.532 122.820 -0.261 0.000 1.929 109 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 109 A C 1.428 178.706 177.584 -0.510 0.000 1.176 109 A CA 1.090 52.804 52.037 -0.539 0.000 0.628 109 A CB -0.267 18.148 19.000 -0.974 0.000 0.816 109 A HN 0.369 nan 8.150 nan 0.000 0.444 110 F N -3.662 116.123 119.950 -0.275 0.000 2.740 110 F HA 0.359 4.886 4.527 -0.000 0.000 0.304 110 F C 0.622 175.962 175.800 -0.767 0.000 1.098 110 F CA -0.557 57.054 58.000 -0.649 0.000 1.258 110 F CB 0.204 38.552 39.000 -1.087 0.000 1.061 110 F HN 0.133 nan 8.300 nan 0.000 0.598 111 F N -0.290 119.765 119.950 0.176 0.000 2.735 111 F HA 0.514 5.041 4.527 -0.000 0.000 0.308 111 F C 1.578 177.412 175.800 0.058 0.000 1.112 111 F CA -0.392 57.675 58.000 0.112 0.000 1.235 111 F CB 0.158 39.233 39.000 0.124 0.000 1.027 111 F HN 0.047 nan 8.300 nan 0.000 0.528 112 G N 0.512 109.396 108.800 0.139 0.000 2.153 112 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.252 112 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.252 112 G C 0.801 175.747 174.900 0.076 0.000 0.994 112 G CA 0.055 45.206 45.100 0.084 0.000 0.698 112 G HN 0.772 nan 8.290 nan 0.000 0.521 113 G N -1.051 107.807 108.800 0.098 0.000 2.543 113 G HA2 0.898 4.858 3.960 -0.000 0.000 0.267 113 G HA3 0.898 4.858 3.960 -0.000 0.000 0.267 113 G C -0.173 174.747 174.900 0.034 0.000 1.406 113 G CA 0.606 45.747 45.100 0.069 0.000 1.048 113 G HN 1.424 nan 8.290 nan 0.000 0.548 114 K N -1.125 119.291 120.400 0.025 0.000 2.482 114 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 114 K C -0.678 175.925 176.600 0.006 0.000 0.936 114 K CA -0.267 56.023 56.287 0.005 0.000 0.791 114 K CB 1.435 33.936 32.500 0.002 0.000 1.213 114 K HN 1.822 nan 8.250 nan 0.000 0.428 115 V N -0.358 119.550 119.914 -0.009 0.000 2.667 115 V HA 0.843 4.963 4.120 -0.000 0.000 0.308 115 V C 0.462 176.550 176.094 -0.010 0.000 1.048 115 V CA -0.041 62.256 62.300 -0.006 0.000 0.928 115 V CB 1.368 33.186 31.823 -0.009 0.000 1.004 115 V HN 1.361 nan 8.190 nan 0.000 0.444 116 S N 2.161 117.861 115.700 -0.001 0.000 2.584 116 S HA 0.125 4.595 4.470 -0.000 0.000 0.270 116 S C 0.628 175.231 174.600 0.004 0.000 1.346 116 S CA 0.352 58.553 58.200 0.002 0.000 1.018 116 S CB 0.753 63.957 63.200 0.006 0.000 0.899 116 S HN 0.840 nan 8.310 nan 0.000 0.542 117 D N 1.302 121.706 120.400 0.007 0.000 2.178 117 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 117 D C 1.517 177.834 176.300 0.028 0.000 0.980 117 D CA 1.066 55.076 54.000 0.017 0.000 0.842 117 D CB -0.413 40.396 40.800 0.015 0.000 0.948 117 D HN 0.543 nan 8.370 nan 0.000 0.472 118 N N 0.150 118.863 118.700 0.021 0.000 2.142 118 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 118 N C 2.027 177.554 175.510 0.029 0.000 1.023 118 N CA 0.377 53.440 53.050 0.022 0.000 0.852 118 N CB -0.375 38.121 38.487 0.015 0.000 0.998 118 N HN 0.067 nan 8.380 nan 0.000 0.424 119 V N 1.776 121.707 119.914 0.027 0.000 2.343 119 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 119 V C 2.135 178.266 176.094 0.062 0.000 1.051 119 V CA 1.507 63.827 62.300 0.033 0.000 1.036 119 V CB -0.349 31.487 31.823 0.021 0.000 0.654 119 V HN 0.312 nan 8.190 nan 0.000 0.451 120 K N -0.154 120.286 120.400 0.066 0.000 2.063 120 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 120 K C 2.219 178.953 176.600 0.222 0.000 1.048 120 K CA 1.917 58.288 56.287 0.140 0.000 0.928 120 K CB -0.192 32.349 32.500 0.068 0.000 0.713 120 K HN 0.583 nan 8.250 nan 0.000 0.442 121 E N 1.082 121.356 120.200 0.123 0.000 2.047 121 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 121 E C 2.173 178.795 176.600 0.036 0.000 0.987 121 E CA 1.033 57.479 56.400 0.076 0.000 0.799 121 E CB 0.104 29.830 29.700 0.043 0.000 0.752 121 E HN 0.104 nan 8.360 nan 0.000 0.449 122 R N -0.062 120.460 120.500 0.037 0.000 2.080 122 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 122 R C 2.543 178.852 176.300 0.015 0.000 1.137 122 R CA 2.082 58.192 56.100 0.016 0.000 0.943 122 R CB -0.023 30.292 30.300 0.024 0.000 0.846 122 R HN 0.192 nan 8.270 nan 0.000 0.431 123 Q N 0.019 119.856 119.800 0.061 0.000 2.167 123 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 123 Q C 2.025 178.038 176.000 0.023 0.000 0.970 123 Q CA 0.913 56.762 55.803 0.077 0.000 0.855 123 Q CB -0.332 28.489 28.738 0.139 0.000 0.911 123 Q HN 0.280 nan 8.270 nan 0.000 0.438 124 L N 0.857 122.061 121.223 -0.030 0.000 2.109 124 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 124 L C 2.348 179.103 176.870 -0.192 0.000 1.086 124 L CA 1.826 56.498 54.840 -0.280 0.000 0.760 124 L CB -0.536 41.252 42.059 -0.452 0.000 0.910 124 L HN -0.031 nan 8.230 nan 0.000 0.437 125 K N -0.503 119.821 120.400 -0.126 0.000 2.057 125 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 125 K C 2.148 178.633 176.600 -0.192 0.000 1.050 125 K CA 1.490 57.698 56.287 -0.133 0.000 0.935 125 K CB -0.721 31.721 32.500 -0.097 0.000 0.715 125 K HN 0.597 nan 8.250 nan 0.000 0.439 126 L N 0.336 121.443 121.223 -0.193 0.000 1.994 126 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 126 L C 2.679 179.348 176.870 -0.335 0.000 1.071 126 L CA 1.776 56.399 54.840 -0.362 0.000 0.745 126 L CB -0.542 41.434 42.059 -0.138 0.000 0.892 126 L HN 0.218 nan 8.230 nan 0.000 0.431 127 L N -0.879 120.296 121.223 -0.081 0.000 2.131 127 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 127 L C 2.588 179.454 176.870 -0.007 0.000 1.092 127 L CA 0.979 55.838 54.840 0.033 0.000 0.759 127 L CB -0.449 41.630 42.059 0.033 0.000 0.903 127 L HN 0.204 nan 8.230 nan 0.000 0.435 128 S N -0.829 114.816 115.700 -0.092 0.000 2.453 128 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 128 S C 1.992 176.559 174.600 -0.055 0.000 1.005 128 S CA 0.862 59.019 58.200 -0.072 0.000 0.949 128 S CB -0.134 63.005 63.200 -0.103 0.000 0.774 128 S HN 0.400 nan 8.310 nan 0.000 0.510 129 R N -0.340 120.083 120.500 -0.129 0.000 2.090 129 R HA 0.032 4.372 4.340 -0.000 0.000 0.219 129 R C 1.471 177.821 176.300 0.083 0.000 1.100 129 R CA 0.894 56.930 56.100 -0.107 0.000 0.991 129 R CB -0.219 29.913 30.300 -0.280 0.000 0.893 129 R HN 0.304 nan 8.270 nan 0.000 0.443 130 Y N 0.208 120.578 120.300 0.117 0.000 2.337 130 Y HA -0.001 4.549 4.550 -0.000 0.000 0.293 130 Y C 2.246 178.352 175.900 0.343 0.000 1.123 130 Y CA 0.139 58.392 58.100 0.255 0.000 1.201 130 Y CB -0.412 38.168 38.460 0.200 0.000 1.011 130 Y HN -0.141 nan 8.280 nan 0.000 0.545 131 V N 1.226 121.363 119.914 0.372 0.000 2.261 131 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 131 V C -0.373 175.888 176.094 0.279 0.000 1.047 131 V CA 2.092 64.581 62.300 0.315 0.000 1.015 131 V CB -1.714 30.231 31.823 0.203 0.000 0.642 131 V HN 0.227 nan 8.190 nan 0.000 0.446 132 P HA -0.096 nan 4.420 nan 0.000 0.220 132 P C 1.562 178.911 177.300 0.080 0.000 1.148 132 P CA 1.814 64.983 63.100 0.114 0.000 0.803 132 P CB -0.110 31.635 31.700 0.074 0.000 0.782 133 A N -0.763 122.135 122.820 0.130 0.000 1.873 133 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 133 A C 2.092 179.521 177.584 -0.258 0.000 1.186 133 A CA 1.197 53.235 52.037 0.003 0.000 0.616 133 A CB -1.799 17.334 19.000 0.221 0.000 0.823 133 A HN 0.138 nan 8.150 nan 0.000 0.442 134 F N 1.266 121.055 119.950 -0.270 0.000 2.126 134 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 134 F C 2.435 178.135 175.800 -0.167 0.000 1.096 134 F CA 1.162 58.971 58.000 -0.319 0.000 1.255 134 F CB -0.413 38.633 39.000 0.077 0.000 0.997 134 F HN 0.235 nan 8.300 nan 0.000 0.479 135 A N -0.156 122.620 122.820 -0.073 0.000 1.972 135 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 135 A C 2.231 179.700 177.584 -0.191 0.000 1.169 135 A CA 1.734 53.712 52.037 -0.099 0.000 0.635 135 A CB -0.790 18.242 19.000 0.053 0.000 0.810 135 A HN 0.300 nan 8.150 nan 0.000 0.446 136 K N -0.543 119.738 120.400 -0.197 0.000 2.148 136 K HA 0.088 4.408 4.320 -0.000 0.000 0.204 136 K C 1.912 178.352 176.600 -0.265 0.000 1.050 136 K CA 1.244 57.418 56.287 -0.187 0.000 0.942 136 K CB -0.714 31.697 32.500 -0.148 0.000 0.724 136 K HN 0.673 nan 8.250 nan 0.000 0.446 137 L N -0.038 120.939 121.223 -0.410 0.000 2.131 137 L HA 0.203 4.543 4.340 -0.000 0.000 0.206 137 L C 1.416 178.006 176.870 -0.466 0.000 1.087 137 L CA 0.352 54.943 54.840 -0.415 0.000 0.767 137 L CB -0.503 41.276 42.059 -0.468 0.000 0.917 137 L HN 0.170 nan 8.230 nan 0.000 0.441 138 A N 0.137 122.549 122.820 -0.680 0.000 2.425 138 A HA 0.174 4.494 4.320 -0.000 0.000 0.249 138 A C 0.802 178.105 177.584 -0.469 0.000 1.084 138 A CA -0.089 51.487 52.037 -0.769 0.000 0.781 138 A CB 0.465 18.806 19.000 -1.098 0.000 1.019 138 A HN 0.079 nan 8.150 nan 0.000 0.490 139 K N 1.073 121.186 120.400 -0.478 0.000 2.306 139 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 139 K C -0.382 176.179 176.600 -0.064 0.000 1.083 139 K CA 0.245 56.404 56.287 -0.212 0.000 0.959 139 K CB -0.173 32.234 32.500 -0.155 0.000 0.994 139 K HN 0.665 nan 8.250 nan 0.000 0.492 140 F N 1.915 121.799 119.950 -0.111 0.000 2.943 140 F HA -0.221 4.306 4.527 -0.000 0.000 0.258 140 F C -0.018 175.760 175.800 -0.037 0.000 0.995 140 F CA 0.793 58.746 58.000 -0.079 0.000 0.896 140 F CB -2.476 36.470 39.000 -0.090 0.000 0.821 140 F HN -0.020 nan 8.300 nan 0.000 0.828 141 S N -1.182 114.574 115.700 0.092 0.000 2.422 141 S HA 0.445 4.915 4.470 -0.000 0.000 0.226 141 S C -1.514 173.108 174.600 0.036 0.000 1.242 141 S CA -0.518 57.715 58.200 0.055 0.000 1.231 141 S CB 1.215 64.438 63.200 0.038 0.000 1.067 141 S HN 0.191 nan 8.310 nan 0.000 0.462 142 P HA 0.233 nan 4.420 nan 0.000 0.264 142 P C -0.352 176.907 177.300 -0.069 0.000 1.259 142 P CA 0.008 63.045 63.100 -0.105 0.000 0.841 142 P CB 0.006 31.544 31.700 -0.271 0.000 1.232 143 Y N -0.882 119.547 120.300 0.216 0.000 2.298 143 Y HA 0.102 4.652 4.550 -0.000 0.000 0.329 143 Y C 2.145 178.036 175.900 -0.015 0.000 1.293 143 Y CA -0.348 57.892 58.100 0.234 0.000 1.388 143 Y CB 0.108 38.652 38.460 0.141 0.000 1.309 143 Y HN -0.377 nan 8.280 nan 0.000 0.544 144 V N 1.036 120.944 119.914 -0.010 0.000 2.407 144 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 144 V C 1.668 177.474 176.094 -0.481 0.000 1.055 144 V CA 2.477 64.405 62.300 -0.619 0.000 1.049 144 V CB -0.610 30.867 31.823 -0.576 0.000 0.662 144 V HN 0.912 nan 8.190 nan 0.000 0.455 145 A N -2.117 120.574 122.820 -0.215 0.000 2.348 145 A HA 0.657 4.977 4.320 -0.000 0.000 0.224 145 A C 0.985 178.511 177.584 -0.097 0.000 1.227 145 A CA 0.960 52.891 52.037 -0.178 0.000 0.885 145 A CB -0.010 18.916 19.000 -0.125 0.000 0.933 145 A HN 1.016 nan 8.150 nan 0.000 0.506 146 G N 0.153 108.937 108.800 -0.027 0.000 2.439 146 G HA2 0.190 4.150 3.960 -0.000 0.000 0.186 146 G HA3 0.190 4.150 3.960 -0.000 0.000 0.186 146 G C -0.409 174.580 174.900 0.148 0.000 1.260 146 G CA 0.341 45.460 45.100 0.030 0.000 1.020 146 G HN 0.271 nan 8.290 nan 0.000 0.470 147 D N 0.272 120.762 120.400 0.150 0.000 2.349 147 D HA 0.227 4.867 4.640 -0.000 0.000 0.214 147 D C 1.136 177.640 176.300 0.339 0.000 1.063 147 D CA 1.247 55.382 54.000 0.224 0.000 0.847 147 D CB 0.059 40.935 40.800 0.127 0.000 0.933 147 D HN 0.786 nan 8.370 nan 0.000 0.513 148 T N -3.001 111.689 114.554 0.228 0.000 2.887 148 T HA 0.467 4.817 4.350 -0.000 0.000 0.288 148 T C -0.558 173.992 174.700 -0.249 0.000 1.021 148 T CA -1.093 61.025 62.100 0.029 0.000 1.000 148 T CB 1.388 70.260 68.868 0.008 0.000 1.034 148 T HN -0.026 nan 8.240 nan 0.000 0.467 149 F N 3.582 123.052 119.950 -0.799 0.000 2.541 149 F HA 0.436 4.963 4.527 -0.000 0.000 0.378 149 F C 0.876 176.514 175.800 -0.270 0.000 1.068 149 F CA 0.463 58.036 58.000 -0.712 0.000 1.199 149 F CB 0.286 38.874 39.000 -0.687 0.000 1.091 149 F HN 1.018 nan 8.300 nan 0.000 0.555 150 T N 2.780 117.030 114.554 -0.507 0.000 2.742 150 T HA 0.355 4.705 4.350 -0.000 0.000 0.282 150 T C 0.984 175.488 174.700 -0.327 0.000 1.025 150 T CA -0.902 61.046 62.100 -0.254 0.000 1.020 150 T CB 0.882 69.657 68.868 -0.155 0.000 1.317 150 T HN 0.559 nan 8.240 nan 0.000 0.538 151 L N 0.420 121.559 121.223 -0.139 0.000 2.187 151 L HA -0.019 4.321 4.340 -0.000 0.000 0.213 151 L C 3.052 179.850 176.870 -0.121 0.000 1.100 151 L CA 1.531 56.314 54.840 -0.095 0.000 0.765 151 L CB -0.817 41.223 42.059 -0.032 0.000 0.904 151 L HN 0.937 nan 8.230 nan 0.000 0.437 152 A N -0.516 122.221 122.820 -0.138 0.000 1.969 152 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 152 A C 1.904 179.418 177.584 -0.116 0.000 1.169 152 A CA 1.588 53.570 52.037 -0.092 0.000 0.635 152 A CB -0.296 18.653 19.000 -0.084 0.000 0.810 152 A HN 0.385 nan 8.150 nan 0.000 0.445 153 D N -0.515 119.716 120.400 -0.281 0.000 2.194 153 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 153 D C 1.907 178.101 176.300 -0.176 0.000 0.964 153 D CA 1.175 55.017 54.000 -0.265 0.000 0.846 153 D CB -0.269 40.036 40.800 -0.826 0.000 0.962 153 D HN 0.455 nan 8.370 nan 0.000 0.490 154 C N 1.379 120.550 119.300 -0.215 0.000 2.411 154 C HA -0.060 4.400 4.460 -0.000 0.000 0.279 154 C C 2.904 177.828 174.990 -0.111 0.000 1.288 154 C CA 0.856 59.841 59.018 -0.056 0.000 1.764 154 C CB -0.858 26.868 27.740 -0.022 0.000 1.974 154 C HN 0.356 nan 8.230 nan 0.000 0.498 155 A N 0.381 123.129 122.820 -0.120 0.000 1.861 155 A HA 0.276 4.596 4.320 -0.000 0.000 0.212 155 A C 2.367 179.830 177.584 -0.201 0.000 1.199 155 A CA 1.520 53.426 52.037 -0.218 0.000 0.613 155 A CB -1.005 18.000 19.000 0.009 0.000 0.846 155 A HN 0.502 nan 8.150 nan 0.000 0.446 156 A N -0.001 122.833 122.820 0.023 0.000 1.972 156 A HA 0.176 4.496 4.320 -0.000 0.000 0.219 156 A C 2.411 180.139 177.584 0.240 0.000 1.169 156 A CA 1.943 54.081 52.037 0.168 0.000 0.635 156 A CB -0.896 18.223 19.000 0.199 0.000 0.810 156 A HN 1.043 nan 8.150 nan 0.000 0.446 157 A N -0.324 122.607 122.820 0.186 0.000 2.019 157 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 157 A C 2.178 179.788 177.584 0.042 0.000 1.164 157 A CA 2.143 54.266 52.037 0.142 0.000 0.644 157 A CB -0.735 18.316 19.000 0.085 0.000 0.805 157 A HN 1.182 nan 8.150 nan 0.000 0.449 158 V N -5.230 114.636 119.914 -0.080 0.000 3.212 158 V HA 0.113 4.233 4.120 -0.000 0.000 0.244 158 V C 1.977 178.027 176.094 -0.074 0.000 1.151 158 V CA 1.113 63.332 62.300 -0.135 0.000 1.119 158 V CB -0.934 30.747 31.823 -0.236 0.000 0.838 158 V HN 0.506 nan 8.190 nan 0.000 0.470 159 H N 0.640 119.699 119.070 -0.019 0.000 2.431 159 H HA 0.323 4.879 4.556 -0.000 0.000 0.295 159 H C 2.269 177.619 175.328 0.038 0.000 1.038 159 H CA 1.542 57.572 56.048 -0.030 0.000 1.360 159 H CB 0.009 29.722 29.762 -0.081 0.000 1.433 159 H HN 0.351 nan 8.280 nan 0.000 0.536 160 L N 0.635 121.974 121.223 0.194 0.000 2.017 160 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 160 L C -0.402 176.561 176.870 0.155 0.000 1.073 160 L CA 1.202 56.147 54.840 0.175 0.000 0.745 160 L CB -1.405 40.793 42.059 0.232 0.000 0.894 160 L HN 0.234 nan 8.230 nan 0.000 0.432 161 P HA -0.169 nan 4.420 nan 0.000 0.217 161 P C 1.775 179.133 177.300 0.097 0.000 1.150 161 P CA 1.068 64.227 63.100 0.099 0.000 0.832 161 P CB 0.095 31.832 31.700 0.061 0.000 0.787 162 L N -0.764 120.516 121.223 0.095 0.000 2.093 162 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 162 L C 2.290 179.308 176.870 0.246 0.000 1.085 162 L CA 1.602 56.501 54.840 0.099 0.000 0.755 162 L CB -1.165 40.926 42.059 0.052 0.000 0.904 162 L HN -0.199 nan 8.230 nan 0.000 0.435 163 V N -1.360 118.696 119.914 0.236 0.000 2.343 163 V HA -0.266 3.853 4.120 -0.000 0.000 0.247 163 V C 2.508 178.726 176.094 0.207 0.000 1.051 163 V CA 1.822 64.269 62.300 0.246 0.000 1.036 163 V CB -0.612 31.316 31.823 0.175 0.000 0.654 163 V HN 0.448 nan 8.190 nan 0.000 0.451 164 S N -0.017 115.784 115.700 0.169 0.000 2.356 164 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 164 S C 2.240 176.928 174.600 0.147 0.000 1.032 164 S CA 1.732 60.017 58.200 0.142 0.000 1.005 164 S CB -0.325 62.943 63.200 0.114 0.000 0.867 164 S HN 0.600 nan 8.310 nan 0.000 0.449 165 S N 0.589 116.390 115.700 0.169 0.000 2.356 165 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 165 S C 2.205 176.917 174.600 0.186 0.000 1.032 165 S CA 1.133 59.448 58.200 0.191 0.000 1.005 165 S CB -0.734 62.617 63.200 0.253 0.000 0.867 165 S HN 0.706 nan 8.310 nan 0.000 0.449 166 C N 2.274 121.713 119.300 0.232 0.000 2.413 166 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 166 C C 3.236 178.226 174.990 0.000 0.000 1.228 166 C CA 1.991 61.003 59.018 -0.010 0.000 1.731 166 C CB -1.690 26.148 27.740 0.163 0.000 2.042 166 C HN 0.796 nan 8.230 nan 0.000 0.468 167 T N -1.259 113.375 114.554 0.133 0.000 2.821 167 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 167 T C 1.745 176.540 174.700 0.159 0.000 1.046 167 T CA 1.681 63.917 62.100 0.226 0.000 1.139 167 T CB -0.470 68.570 68.868 0.286 0.000 0.871 167 T HN 0.655 nan 8.240 nan 0.000 0.454 168 K N 0.795 121.258 120.400 0.104 0.000 2.057 168 K HA 0.123 4.443 4.320 -0.000 0.000 0.207 168 K C 2.212 178.825 176.600 0.021 0.000 1.049 168 K CA 1.469 57.800 56.287 0.073 0.000 0.931 168 K CB -0.392 32.148 32.500 0.065 0.000 0.714 168 K HN 0.395 nan 8.250 nan 0.000 0.440 169 I N 0.692 121.249 120.570 -0.022 0.000 2.202 169 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 169 I C 2.002 178.037 176.117 -0.138 0.000 1.091 169 I CA 0.932 62.186 61.300 -0.078 0.000 1.368 169 I CB -0.176 37.748 38.000 -0.128 0.000 1.058 169 I HN 0.122 nan 8.210 nan 0.000 0.410 170 I N -0.426 120.005 120.570 -0.233 0.000 2.333 170 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 170 I C 1.953 177.787 176.117 -0.473 0.000 1.106 170 I CA 1.916 62.947 61.300 -0.448 0.000 1.411 170 I CB -0.822 36.727 38.000 -0.752 0.000 1.082 170 I HN 0.231 nan 8.210 nan 0.000 0.420 171 Y N 0.467 120.762 120.300 -0.008 0.000 2.444 171 Y HA 0.389 4.939 4.550 -0.000 0.000 0.249 171 Y C 1.824 177.726 175.900 0.003 0.000 1.134 171 Y CA 0.161 58.261 58.100 -0.000 0.000 1.261 171 Y CB -0.223 38.241 38.460 0.007 0.000 1.143 171 Y HN 0.287 nan 8.280 nan 0.000 0.523 172 G N 1.498 110.355 108.800 0.096 0.000 2.179 172 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 172 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 172 G C 0.021 174.969 174.900 0.081 0.000 1.010 172 G CA 0.716 45.857 45.100 0.068 0.000 0.736 172 G HN 0.496 nan 8.290 nan 0.000 0.513 173 K N -0.825 119.644 120.400 0.114 0.000 2.542 173 K HA 0.522 4.842 4.320 -0.000 0.000 0.259 173 K C -1.607 175.057 176.600 0.107 0.000 0.932 173 K CA -1.171 55.171 56.287 0.092 0.000 0.820 173 K CB 1.794 34.338 32.500 0.072 0.000 1.345 173 K HN -0.090 nan 8.250 nan 0.000 0.432 174 D N 3.535 123.985 120.400 0.083 0.000 2.346 174 D HA 0.067 4.707 4.640 -0.000 0.000 0.260 174 D C 0.696 177.043 176.300 0.080 0.000 1.252 174 D CA -0.221 53.831 54.000 0.087 0.000 0.895 174 D CB 0.663 41.505 40.800 0.070 0.000 1.097 174 D HN 0.647 nan 8.370 nan 0.000 0.489 175 L N 3.535 124.814 121.223 0.093 0.000 2.551 175 L HA -0.036 4.304 4.340 -0.000 0.000 0.228 175 L C 1.668 178.586 176.870 0.080 0.000 1.153 175 L CA 0.385 55.266 54.840 0.068 0.000 0.851 175 L CB -0.025 42.065 42.059 0.052 0.000 0.959 175 L HN 0.451 nan 8.230 nan 0.000 0.451 176 L N -0.681 120.597 121.223 0.091 0.000 2.653 176 L HA 0.176 4.516 4.340 -0.000 0.000 0.231 176 L C 2.347 179.259 176.870 0.069 0.000 1.153 176 L CA -0.193 54.707 54.840 0.100 0.000 0.933 176 L CB -0.250 41.877 42.059 0.113 0.000 1.175 176 L HN 0.125 nan 8.230 nan 0.000 0.473 177 A N -0.099 122.754 122.820 0.055 0.000 2.076 177 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 177 A C 1.657 179.254 177.584 0.020 0.000 1.160 177 A CA 1.601 53.659 52.037 0.035 0.000 0.653 177 A CB -0.198 18.821 19.000 0.033 0.000 0.801 177 A HN 0.309 nan 8.150 nan 0.000 0.455 178 D N -0.698 119.720 120.400 0.030 0.000 2.350 178 D HA 0.185 4.825 4.640 -0.000 0.000 0.213 178 D C 0.390 176.696 176.300 0.010 0.000 1.031 178 D CA 0.227 54.239 54.000 0.020 0.000 0.861 178 D CB 0.092 40.911 40.800 0.032 0.000 0.926 178 D HN 0.400 nan 8.370 nan 0.000 0.520 179 L N 1.463 122.691 121.223 0.009 0.000 2.360 179 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 179 L C -1.891 174.865 176.870 -0.191 0.000 1.057 179 L CA -1.832 52.974 54.840 -0.057 0.000 0.803 179 L CB 1.047 43.134 42.059 0.047 0.000 1.207 179 L HN -0.285 nan 8.230 nan 0.000 0.445 180 P HA 0.074 nan 4.420 nan 0.000 0.218 180 P C 0.874 177.946 177.300 -0.379 0.000 1.793 180 P CA -0.067 62.819 63.100 -0.358 0.000 0.941 180 P CB 0.262 31.746 31.700 -0.361 0.000 1.919 181 V N 0.571 120.350 119.914 -0.225 0.000 2.453 181 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 181 V C 2.684 178.801 176.094 0.040 0.000 1.048 181 V CA 1.742 64.009 62.300 -0.055 0.000 1.049 181 V CB -0.827 31.020 31.823 0.040 0.000 0.672 181 V HN 0.271 nan 8.190 nan 0.000 0.457 182 K N 0.464 120.862 120.400 -0.003 0.000 2.002 182 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 182 K C 2.117 178.722 176.600 0.007 0.000 1.048 182 K CA 2.050 58.343 56.287 0.009 0.000 0.930 182 K CB -0.085 32.413 32.500 -0.003 0.000 0.714 182 K HN 0.498 nan 8.250 nan 0.000 0.438 183 E N -0.526 119.668 120.200 -0.010 0.000 2.110 183 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 183 E C 1.736 178.357 176.600 0.035 0.000 0.988 183 E CA 1.312 57.709 56.400 -0.005 0.000 0.804 183 E CB -0.319 29.366 29.700 -0.025 0.000 0.745 183 E HN 0.396 nan 8.360 nan 0.000 0.458 184 Y N 1.054 121.311 120.300 -0.071 0.000 2.163 184 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 184 Y C 1.705 177.640 175.900 0.057 0.000 1.136 184 Y CA 1.369 59.478 58.100 0.015 0.000 1.147 184 Y CB -0.191 38.306 38.460 0.061 0.000 0.987 184 Y HN -0.033 nan 8.280 nan 0.000 0.509 185 L N -0.190 120.996 121.223 -0.063 0.000 2.201 185 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 185 L C 2.662 179.472 176.870 -0.101 0.000 1.105 185 L CA 1.619 56.382 54.840 -0.128 0.000 0.775 185 L CB -0.747 41.306 42.059 -0.011 0.000 0.913 185 L HN 0.061 nan 8.230 nan 0.000 0.440 186 K N -0.160 120.204 120.400 -0.060 0.000 2.025 186 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 186 K C 2.124 178.692 176.600 -0.054 0.000 1.049 186 K CA 1.847 58.109 56.287 -0.042 0.000 0.933 186 K CB -0.737 31.749 32.500 -0.024 0.000 0.714 186 K HN 0.379 nan 8.250 nan 0.000 0.438 187 T N 1.746 116.256 114.554 -0.074 0.000 2.685 187 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 187 T C 1.648 176.318 174.700 -0.050 0.000 1.034 187 T CA 1.991 64.043 62.100 -0.080 0.000 1.149 187 T CB -0.291 68.497 68.868 -0.134 0.000 0.860 187 T HN 0.305 nan 8.240 nan 0.000 0.449 188 L N 1.314 122.470 121.223 -0.112 0.000 2.492 188 L HA 0.038 4.378 4.340 -0.000 0.000 0.223 188 L C 2.656 179.514 176.870 -0.020 0.000 1.132 188 L CA 0.676 55.491 54.840 -0.042 0.000 0.850 188 L CB -0.463 41.510 42.059 -0.142 0.000 0.966 188 L HN 0.351 nan 8.230 nan 0.000 0.454 189 S N -0.502 115.178 115.700 -0.034 0.000 2.453 189 S HA -0.115 4.354 4.470 -0.000 0.000 0.231 189 S C 1.947 176.539 174.600 -0.014 0.000 1.005 189 S CA 0.983 59.169 58.200 -0.023 0.000 0.949 189 S CB -0.279 62.907 63.200 -0.023 0.000 0.774 189 S HN 0.495 nan 8.310 nan 0.000 0.510 190 E N 1.802 121.996 120.200 -0.010 0.000 2.371 190 E HA 0.129 4.479 4.350 -0.000 0.000 0.194 190 E C 1.052 177.643 176.600 -0.016 0.000 1.012 190 E CA 0.095 56.490 56.400 -0.008 0.000 0.860 190 E CB -0.523 29.176 29.700 -0.000 0.000 0.811 190 E HN 0.728 nan 8.360 nan 0.000 0.502 191 R N 0.773 121.261 120.500 -0.021 0.000 2.347 191 R HA 0.198 4.538 4.340 -0.000 0.000 0.304 191 R C -1.790 174.481 176.300 -0.049 0.000 1.072 191 R CA -1.541 54.526 56.100 -0.054 0.000 0.980 191 R CB 0.901 31.146 30.300 -0.090 0.000 0.986 191 R HN 0.094 nan 8.270 nan 0.000 0.448 192 P HA -0.235 nan 4.420 nan 0.000 0.218 192 P C 1.215 178.495 177.300 -0.033 0.000 1.148 192 P CA 1.407 64.484 63.100 -0.039 0.000 0.822 192 P CB 0.197 31.872 31.700 -0.042 0.000 0.784 193 S N -1.117 114.550 115.700 -0.055 0.000 2.356 193 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 193 S C 2.010 176.605 174.600 -0.009 0.000 1.032 193 S CA 1.603 59.781 58.200 -0.037 0.000 1.005 193 S CB -1.745 61.407 63.200 -0.080 0.000 0.867 193 S HN -0.018 nan 8.310 nan 0.000 0.449 194 V N 2.246 122.153 119.914 -0.013 0.000 2.427 194 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 194 V C 2.888 178.985 176.094 0.006 0.000 1.051 194 V CA 1.984 64.289 62.300 0.008 0.000 1.048 194 V CB -1.011 30.819 31.823 0.012 0.000 0.666 194 V HN 0.525 nan 8.190 nan 0.000 0.456 195 Q N -0.115 119.684 119.800 -0.002 0.000 2.084 195 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 195 Q C 2.372 178.377 176.000 0.009 0.000 0.978 195 Q CA 1.809 57.612 55.803 0.000 0.000 0.844 195 Q CB -0.221 28.514 28.738 -0.006 0.000 0.898 195 Q HN 0.574 nan 8.270 nan 0.000 0.426 196 K N 0.400 120.807 120.400 0.012 0.000 2.025 196 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 196 K C 1.999 178.624 176.600 0.041 0.000 1.049 196 K CA 1.056 57.358 56.287 0.024 0.000 0.933 196 K CB 0.022 32.539 32.500 0.029 0.000 0.714 196 K HN 0.015 nan 8.250 nan 0.000 0.438 197 V N 2.277 122.216 119.914 0.043 0.000 2.332 197 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 197 V C 2.018 178.140 176.094 0.047 0.000 1.055 197 V CA 1.897 64.230 62.300 0.055 0.000 1.038 197 V CB -0.568 31.280 31.823 0.041 0.000 0.651 197 V HN 0.423 nan 8.190 nan 0.000 0.450 198 N N 0.265 118.983 118.700 0.029 0.000 2.142 198 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 198 N C 1.933 177.456 175.510 0.023 0.000 1.023 198 N CA 1.584 54.646 53.050 0.020 0.000 0.852 198 N CB -0.531 37.962 38.487 0.010 0.000 0.998 198 N HN 0.464 nan 8.380 nan 0.000 0.424 199 A N 1.570 124.404 122.820 0.023 0.000 1.873 199 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 199 A C 1.759 179.363 177.584 0.033 0.000 1.193 199 A CA 1.971 54.022 52.037 0.023 0.000 0.629 199 A CB -0.584 18.427 19.000 0.019 0.000 0.826 199 A HN 0.165 nan 8.150 nan 0.000 0.447 200 D N -1.251 119.176 120.400 0.045 0.000 2.183 200 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 200 D C 2.034 178.371 176.300 0.063 0.000 0.969 200 D CA 1.079 55.114 54.000 0.058 0.000 0.842 200 D CB -0.340 40.510 40.800 0.083 0.000 0.957 200 D HN 0.566 nan 8.370 nan 0.000 0.484 201 R N 1.157 121.693 120.500 0.059 0.000 2.081 201 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 201 R C 1.760 178.090 176.300 0.050 0.000 1.131 201 R CA 1.225 57.359 56.100 0.056 0.000 0.960 201 R CB 0.137 30.461 30.300 0.040 0.000 0.856 201 R HN 0.053 nan 8.270 nan 0.000 0.436 202 K N -0.109 120.312 120.400 0.035 0.000 2.062 202 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 202 K C 2.121 178.746 176.600 0.042 0.000 1.051 202 K CA 1.193 57.496 56.287 0.027 0.000 0.941 202 K CB -0.094 32.415 32.500 0.015 0.000 0.719 202 K HN 0.209 nan 8.250 nan 0.000 0.440 203 A N 1.927 124.775 122.820 0.047 0.000 1.902 203 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 203 A C 2.008 179.641 177.584 0.082 0.000 1.181 203 A CA 1.701 53.771 52.037 0.054 0.000 0.623 203 A CB -0.641 18.387 19.000 0.046 0.000 0.818 203 A HN 0.339 nan 8.150 nan 0.000 0.443 204 N N -0.811 117.948 118.700 0.099 0.000 2.270 204 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 204 N C 1.477 177.112 175.510 0.208 0.000 1.016 204 N CA 1.689 54.835 53.050 0.161 0.000 0.870 204 N CB -0.063 38.506 38.487 0.136 0.000 0.979 204 N HN 0.426 nan 8.380 nan 0.000 0.431 205 T N 0.740 115.380 114.554 0.143 0.000 2.777 205 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 205 T C 1.635 176.386 174.700 0.085 0.000 1.040 205 T CA 1.019 63.192 62.100 0.122 0.000 1.141 205 T CB -0.178 68.725 68.868 0.058 0.000 0.868 205 T HN 0.404 nan 8.240 nan 0.000 0.444 206 E N 0.224 120.463 120.200 0.066 0.000 2.077 206 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 206 E C 1.066 177.691 176.600 0.042 0.000 0.989 206 E CA 0.388 56.813 56.400 0.042 0.000 0.800 206 E CB -0.130 29.592 29.700 0.036 0.000 0.746 206 E HN 0.233 nan 8.360 nan 0.000 0.452 210 S N 0.165 115.814 115.700 -0.085 0.000 2.428 210 S HA 0.045 4.515 4.470 -0.000 0.000 0.230 210 S C 1.063 175.594 174.600 -0.115 0.000 1.014 210 S CA 0.084 58.239 58.200 -0.074 0.000 0.957 210 S CB -0.157 63.017 63.200 -0.044 0.000 0.784 210 S HN 0.263 nan 8.310 nan 0.000 0.499 211 R N 1.516 121.894 120.500 -0.202 0.000 2.537 211 R HA 0.300 4.639 4.340 -0.000 0.000 0.280 211 R C 1.542 177.725 176.300 -0.196 0.000 1.058 211 R CA 0.590 56.537 56.100 -0.255 0.000 1.057 211 R CB -0.146 29.865 30.300 -0.482 0.000 0.973 211 R HN 0.605 nan 8.270 nan 0.000 0.438 212 N N 1.756 120.364 118.700 -0.153 0.000 2.609 212 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 212 N C 0.641 176.075 175.510 -0.126 0.000 1.157 212 N CA 1.526 54.510 53.050 -0.111 0.000 0.918 212 N CB -0.192 38.246 38.487 -0.081 0.000 0.978 212 N HN 0.639 nan 8.380 nan 0.000 0.448 213 K N 0.000 120.287 120.400 -0.188 0.000 2.780 213 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 213 K CA 0.000 56.168 56.287 -0.199 0.000 0.838 213 K CB 0.000 32.375 32.500 -0.208 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543