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 180l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYEIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.950 176.300 -0.583 0.000 1.140 1 M CA 0.000 54.834 55.300 -0.777 0.000 0.988 1 M CB 0.000 31.567 32.600 -1.722 0.000 1.302 2 N N 1.731 120.156 118.700 -0.458 0.000 3.102 2 N HA 0.468 5.208 4.740 0.000 0.000 0.299 2 N C -0.073 175.364 175.510 -0.121 0.000 1.482 2 N CA -0.805 52.184 53.050 -0.101 0.000 0.785 2 N CB 0.495 39.028 38.487 0.077 0.000 1.680 2 N HN 0.665 nan 8.380 nan 0.000 0.594 3 I N -0.586 119.981 120.570 -0.004 0.000 2.286 3 I HA 0.004 4.174 4.170 0.000 0.000 0.248 3 I C 1.107 177.059 176.117 -0.275 0.000 1.115 3 I CA 1.376 62.583 61.300 -0.155 0.000 1.392 3 I CB -0.404 37.448 38.000 -0.247 0.000 1.065 3 I HN 0.567 nan 8.210 nan 0.000 0.418 4 F N 0.897 120.815 119.950 -0.054 0.000 2.146 4 F HA -0.148 4.379 4.527 0.000 0.000 0.298 4 F C 2.474 178.305 175.800 0.051 0.000 1.096 4 F CA 1.705 59.732 58.000 0.045 0.000 1.275 4 F CB -0.720 38.308 39.000 0.048 0.000 1.008 4 F HN 0.087 nan 8.300 nan 0.000 0.480 5 E N -0.072 120.184 120.200 0.093 0.000 2.077 5 E HA -0.263 4.087 4.350 0.000 0.000 0.193 5 E C 2.226 178.732 176.600 -0.157 0.000 0.989 5 E CA 1.363 57.726 56.400 -0.063 0.000 0.800 5 E CB -0.284 29.292 29.700 -0.206 0.000 0.746 5 E HN 0.377 nan 8.360 nan 0.000 0.452 6 M N 0.550 119.982 119.600 -0.280 0.000 2.080 6 M HA -0.222 4.259 4.480 0.000 0.000 0.260 6 M C 2.008 178.206 176.300 -0.170 0.000 1.068 6 M CA 1.620 56.695 55.300 -0.376 0.000 1.109 6 M CB -0.014 32.354 32.600 -0.387 0.000 1.342 6 M HN 0.134 nan 8.290 nan 0.000 0.405 7 L N -0.769 120.380 121.223 -0.123 0.000 2.156 7 L HA -0.149 4.191 4.340 0.000 0.000 0.208 7 L C 2.572 179.383 176.870 -0.099 0.000 1.095 7 L CA 0.797 55.562 54.840 -0.126 0.000 0.770 7 L CB -0.513 41.388 42.059 -0.262 0.000 0.914 7 L HN 0.313 nan 8.230 nan 0.000 0.439 8 R N 0.747 121.198 120.500 -0.082 0.000 2.081 8 R HA -0.130 4.210 4.340 0.000 0.000 0.235 8 R C 2.196 178.449 176.300 -0.079 0.000 1.131 8 R CA 1.521 57.527 56.100 -0.158 0.000 0.960 8 R CB -0.249 29.983 30.300 -0.113 0.000 0.856 8 R HN 0.231 nan 8.270 nan 0.000 0.436 9 I N 0.484 121.039 120.570 -0.025 0.000 2.252 9 I HA -0.256 3.915 4.170 0.000 0.000 0.245 9 I C 1.406 177.565 176.117 0.070 0.000 1.102 9 I CA 1.313 62.635 61.300 0.037 0.000 1.385 9 I CB -0.298 37.780 38.000 0.130 0.000 1.064 9 I HN 0.232 nan 8.210 nan 0.000 0.414 10 D N 0.392 120.848 120.400 0.094 0.000 2.183 10 D HA -0.116 4.524 4.640 0.000 0.000 0.203 10 D C 2.052 178.401 176.300 0.080 0.000 0.969 10 D CA 1.027 55.099 54.000 0.121 0.000 0.842 10 D CB 0.032 40.929 40.800 0.161 0.000 0.957 10 D HN 0.354 nan 8.370 nan 0.000 0.484 11 E N 0.007 120.233 120.200 0.045 0.000 2.307 11 E HA 0.223 4.574 4.350 0.000 0.000 0.195 11 E C 1.387 177.992 176.600 0.010 0.000 0.975 11 E CA 0.447 56.889 56.400 0.070 0.000 0.878 11 E CB 0.746 30.514 29.700 0.114 0.000 0.845 11 E HN 0.178 nan 8.360 nan 0.000 0.488 12 G N 1.599 110.374 108.800 -0.043 0.000 2.782 12 G HA2 -0.213 3.747 3.960 0.000 0.000 0.228 12 G HA3 -0.213 3.747 3.960 0.000 0.000 0.228 12 G C -0.995 173.850 174.900 -0.091 0.000 1.372 12 G CA -0.151 44.903 45.100 -0.076 0.000 0.862 12 G HN 0.177 nan 8.290 nan 0.000 0.547 13 L N -0.152 121.016 121.223 -0.091 0.000 2.441 13 L HA 0.884 5.224 4.340 0.000 0.000 0.270 13 L C -0.099 176.739 176.870 -0.052 0.000 0.973 13 L CA -0.592 54.211 54.840 -0.062 0.000 0.842 13 L CB 1.720 43.740 42.059 -0.065 0.000 1.239 13 L HN 0.804 nan 8.230 nan 0.000 0.406 14 R N 4.764 125.267 120.500 0.004 0.000 2.628 14 R HA 0.545 4.885 4.340 0.000 0.000 0.288 14 R C -0.077 176.302 176.300 0.132 0.000 0.980 14 R CA -0.643 55.474 56.100 0.028 0.000 0.891 14 R CB 1.827 32.089 30.300 -0.063 0.000 1.188 14 R HN 0.716 nan 8.270 nan 0.000 0.450 15 L N 1.346 122.626 121.223 0.094 0.000 2.640 15 L HA 0.300 4.641 4.340 0.000 0.000 0.230 15 L C 0.285 177.214 176.870 0.098 0.000 1.123 15 L CA -0.020 54.873 54.840 0.087 0.000 0.900 15 L CB -0.129 41.960 42.059 0.050 0.000 1.146 15 L HN 0.312 nan 8.230 nan 0.000 0.484 16 K N 0.858 121.340 120.400 0.137 0.000 2.375 16 K HA 0.480 4.800 4.320 0.000 0.000 0.249 16 K C -0.399 176.324 176.600 0.205 0.000 0.942 16 K CA -0.572 55.794 56.287 0.131 0.000 0.806 16 K CB 1.431 33.994 32.500 0.106 0.000 1.227 16 K HN -0.073 nan 8.250 nan 0.000 0.430 17 I N 4.893 125.544 120.570 0.135 0.000 2.906 17 I HA -0.043 4.127 4.170 0.000 0.000 0.302 17 I C -0.179 176.073 176.117 0.225 0.000 1.220 17 I CA 0.671 62.039 61.300 0.114 0.000 1.441 17 I CB -0.290 37.733 38.000 0.038 0.000 1.336 17 I HN 0.679 nan 8.210 nan 0.000 0.565 18 Y N 4.694 125.103 120.300 0.182 0.000 2.677 18 Y HA 0.689 5.240 4.550 0.001 0.000 0.334 18 Y C -1.013 174.991 175.900 0.173 0.000 1.154 18 Y CA -1.505 56.691 58.100 0.161 0.000 1.070 18 Y CB 0.966 39.484 38.460 0.097 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 1.121 121.672 120.400 0.252 0.000 2.166 19 K HA 0.298 4.619 4.320 0.000 0.000 0.245 19 K C -1.225 175.492 176.600 0.194 0.000 0.967 19 K CA -0.849 55.467 56.287 0.047 0.000 0.863 19 K CB 1.533 33.965 32.500 -0.112 0.000 1.107 19 K HN 0.891 nan 8.250 nan 0.000 0.436 20 D N -1.093 119.356 120.400 0.083 0.000 2.529 20 D HA -0.011 4.630 4.640 0.000 0.000 0.273 20 D C 1.054 177.370 176.300 0.026 0.000 1.197 20 D CA -0.457 53.628 54.000 0.141 0.000 1.070 20 D CB 0.205 41.110 40.800 0.176 0.000 1.134 20 D HN 0.530 nan 8.370 nan 0.000 0.590 21 T N -2.516 112.058 114.554 0.035 0.000 2.977 21 T HA -0.123 4.227 4.350 0.000 0.000 0.271 21 T C 0.850 175.499 174.700 -0.085 0.000 1.105 21 T CA 0.915 63.005 62.100 -0.015 0.000 1.116 21 T CB -0.273 68.599 68.868 0.006 0.000 0.878 21 T HN 0.377 nan 8.240 nan 0.000 0.509 22 E N 0.479 120.590 120.200 -0.148 0.000 2.474 22 E HA 0.253 4.603 4.350 0.000 0.000 0.195 22 E C 1.598 177.843 176.600 -0.591 0.000 1.039 22 E CA 0.550 56.743 56.400 -0.345 0.000 0.881 22 E CB 0.233 29.707 29.700 -0.378 0.000 0.970 22 E HN 0.725 nan 8.360 nan 0.000 0.486 23 G N 1.107 109.656 108.800 -0.419 0.000 2.157 23 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 23 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 23 G C -0.149 174.455 174.900 -0.493 0.000 0.979 23 G CA -0.006 44.840 45.100 -0.425 0.000 0.650 23 G HN 0.137 nan 8.290 nan 0.000 0.529 24 Y N -0.418 119.768 120.300 -0.190 0.000 2.316 24 Y HA 0.658 5.209 4.550 0.000 0.000 0.324 24 Y C 0.645 176.392 175.900 -0.255 0.000 1.267 24 Y CA -1.643 56.335 58.100 -0.203 0.000 1.311 24 Y CB 0.467 38.881 38.460 -0.076 0.000 1.267 24 Y HN 0.146 nan 8.280 nan 0.000 0.516 25 Y N 0.911 121.275 120.300 0.107 0.000 2.327 25 Y HA 0.456 5.007 4.550 0.000 0.000 0.336 25 Y C 0.077 175.881 175.900 -0.159 0.000 1.035 25 Y CA -0.486 57.583 58.100 -0.052 0.000 1.165 25 Y CB 0.931 39.372 38.460 -0.031 0.000 1.181 25 Y HN 0.556 nan 8.280 nan 0.000 0.494 26 E N 2.211 122.268 120.200 -0.237 0.000 2.445 26 E HA 0.730 5.080 4.350 0.000 0.000 0.273 26 E C -1.504 174.757 176.600 -0.565 0.000 0.961 26 E CA -0.864 55.292 56.400 -0.406 0.000 0.807 26 E CB 3.058 32.426 29.700 -0.553 0.000 1.362 26 E HN 0.554 nan 8.360 nan 0.000 0.453 27 I N -0.285 120.178 120.570 -0.179 0.000 3.102 27 I HA 0.577 4.747 4.170 0.000 0.000 0.310 27 I C 0.380 176.662 176.117 0.275 0.000 1.246 27 I CA 0.093 61.444 61.300 0.084 0.000 0.979 27 I CB 1.645 39.701 38.000 0.093 0.000 1.267 27 I HN 0.658 nan 8.210 nan 0.000 0.451 28 G N 4.754 113.733 108.800 0.297 0.000 2.591 28 G HA2 -0.299 3.662 3.960 0.000 0.000 0.298 28 G HA3 -0.299 3.662 3.960 0.000 0.000 0.298 28 G C 0.049 175.089 174.900 0.234 0.000 1.195 28 G CA 0.472 45.701 45.100 0.216 0.000 0.989 28 G HN 0.704 nan 8.290 nan 0.000 0.551 29 I N 2.738 123.410 120.570 0.171 0.000 2.373 29 I HA 0.464 4.634 4.170 0.000 0.000 0.287 29 I C 1.441 177.763 176.117 0.342 0.000 1.124 29 I CA 0.781 62.135 61.300 0.090 0.000 1.273 29 I CB -0.007 37.781 38.000 -0.353 0.000 1.578 29 I HN 1.727 nan 8.210 nan 0.000 0.572 30 G N 2.334 111.374 108.800 0.401 0.000 2.147 30 G HA2 -0.337 3.623 3.960 0.000 0.000 0.244 30 G HA3 -0.337 3.623 3.960 0.000 0.000 0.244 30 G C 0.185 175.265 174.900 0.301 0.000 1.005 30 G CA -0.069 45.292 45.100 0.435 0.000 0.713 30 G HN 0.701 nan 8.290 nan 0.000 0.515 31 H N -0.202 118.969 119.070 0.168 0.000 2.800 31 H HA 0.521 5.077 4.556 0.000 0.000 0.291 31 H C 0.628 175.948 175.328 -0.013 0.000 1.076 31 H CA -0.696 55.385 56.048 0.055 0.000 1.452 31 H CB 0.549 30.359 29.762 0.079 0.000 1.461 31 H HN 0.324 nan 8.280 nan 0.000 0.488 32 L N 6.052 126.998 121.223 -0.461 0.000 2.410 32 L HA 0.071 4.412 4.340 0.000 0.000 0.273 32 L C -0.143 176.548 176.870 -0.299 0.000 1.144 32 L CA 0.446 55.100 54.840 -0.309 0.000 0.863 32 L CB 0.187 42.069 42.059 -0.295 0.000 1.140 32 L HN 0.859 nan 8.230 nan 0.000 0.463 33 L N 2.988 124.158 121.223 -0.088 0.000 2.116 33 L HA 0.240 4.581 4.340 0.000 0.000 0.200 33 L C 0.862 177.717 176.870 -0.025 0.000 1.084 33 L CA 0.841 55.675 54.840 -0.011 0.000 0.766 33 L CB -0.244 41.834 42.059 0.032 0.000 0.930 33 L HN 0.759 nan 8.230 nan 0.000 0.453 34 T N -1.991 112.576 114.554 0.021 0.000 2.885 34 T HA 0.232 4.582 4.350 0.000 0.000 0.322 34 T C -0.297 174.432 174.700 0.049 0.000 1.387 34 T CA -0.672 61.440 62.100 0.020 0.000 1.041 34 T CB 1.573 70.472 68.868 0.053 0.000 1.287 34 T HN 0.018 nan 8.240 nan 0.000 0.491 35 K N 1.057 121.420 120.400 -0.061 0.000 2.379 35 K HA 0.170 4.490 4.320 0.000 0.000 0.194 35 K C 0.975 177.660 176.600 0.142 0.000 1.031 35 K CA -0.049 56.175 56.287 -0.106 0.000 1.037 35 K CB 0.317 32.588 32.500 -0.382 0.000 0.824 35 K HN 0.476 nan 8.250 nan 0.000 0.516 36 S N 2.172 117.946 115.700 0.123 0.000 2.562 36 S HA 0.072 4.542 4.470 0.000 0.000 0.281 36 S C -1.735 173.013 174.600 0.247 0.000 1.333 36 S CA -1.338 56.950 58.200 0.147 0.000 1.052 36 S CB 0.780 64.037 63.200 0.094 0.000 0.884 36 S HN -0.063 nan 8.310 nan 0.000 0.506 37 P HA 0.014 nan 4.420 nan 0.000 0.228 37 P C 0.211 177.718 177.300 0.345 0.000 1.151 37 P CA 0.429 63.662 63.100 0.221 0.000 0.770 37 P CB -0.049 31.723 31.700 0.120 0.000 0.786 38 S N 0.020 115.862 115.700 0.237 0.000 2.455 38 S HA 0.146 4.616 4.470 0.000 0.000 0.278 38 S C 1.122 175.673 174.600 -0.081 0.000 1.216 38 S CA -0.694 57.572 58.200 0.110 0.000 1.055 38 S CB -0.191 63.035 63.200 0.044 0.000 0.939 38 S HN -0.135 nan 8.310 nan 0.000 0.494 39 L N 6.324 127.447 121.223 -0.166 0.000 2.046 39 L HA -0.074 4.266 4.340 0.000 0.000 0.208 39 L C 2.243 178.930 176.870 -0.304 0.000 1.077 39 L CA 1.936 56.491 54.840 -0.475 0.000 0.747 39 L CB -0.987 40.950 42.059 -0.204 0.000 0.896 39 L HN 0.867 nan 8.230 nan 0.000 0.432 40 N N -0.297 118.315 118.700 -0.147 0.000 2.104 40 N HA -0.240 4.500 4.740 0.000 0.000 0.190 40 N C 1.768 177.218 175.510 -0.100 0.000 1.024 40 N CA 1.630 54.622 53.050 -0.096 0.000 0.853 40 N CB 0.011 38.469 38.487 -0.048 0.000 1.008 40 N HN 0.518 nan 8.380 nan 0.000 0.424 41 A N 0.944 123.708 122.820 -0.094 0.000 1.902 41 A HA -0.004 4.316 4.320 0.000 0.000 0.217 41 A C 2.447 179.973 177.584 -0.097 0.000 1.181 41 A CA 1.878 53.874 52.037 -0.067 0.000 0.623 41 A CB -0.946 18.040 19.000 -0.023 0.000 0.818 41 A HN 0.500 nan 8.150 nan 0.000 0.443 42 A N -0.185 122.512 122.820 -0.204 0.000 1.865 42 A HA -0.207 4.113 4.320 0.000 0.000 0.217 42 A C 2.129 179.616 177.584 -0.161 0.000 1.191 42 A CA 2.045 53.931 52.037 -0.251 0.000 0.623 42 A CB -0.537 18.062 19.000 -0.669 0.000 0.826 42 A HN 0.517 nan 8.150 nan 0.000 0.444 43 K N -0.480 119.822 120.400 -0.164 0.000 2.063 43 K HA -0.127 4.193 4.320 0.000 0.000 0.208 43 K C 2.479 179.045 176.600 -0.057 0.000 1.048 43 K CA 1.415 57.646 56.287 -0.094 0.000 0.928 43 K CB -0.216 32.235 32.500 -0.082 0.000 0.713 43 K HN 0.478 nan 8.250 nan 0.000 0.442 44 S N 0.785 116.451 115.700 -0.055 0.000 2.382 44 S HA -0.163 4.307 4.470 0.000 0.000 0.228 44 S C 1.734 176.321 174.600 -0.021 0.000 1.027 44 S CA 1.228 59.408 58.200 -0.033 0.000 0.991 44 S CB -0.129 63.053 63.200 -0.030 0.000 0.823 44 S HN 0.206 nan 8.310 nan 0.000 0.469 45 E N 0.920 121.107 120.200 -0.021 0.000 2.110 45 E HA -0.096 4.254 4.350 0.000 0.000 0.193 45 E C 2.069 178.678 176.600 0.014 0.000 0.988 45 E CA 0.786 57.186 56.400 0.000 0.000 0.804 45 E CB -0.692 29.013 29.700 0.008 0.000 0.745 45 E HN 0.481 nan 8.360 nan 0.000 0.458 46 L N 2.062 123.287 121.223 0.005 0.000 1.989 46 L HA -0.191 4.149 4.340 0.000 0.000 0.211 46 L C 1.537 178.405 176.870 -0.004 0.000 1.071 46 L CA 2.012 56.857 54.840 0.007 0.000 0.749 46 L CB -0.701 41.355 42.059 -0.005 0.000 0.890 46 L HN -0.088 nan 8.230 nan 0.000 0.431 47 D N -0.456 119.938 120.400 -0.010 0.000 2.149 47 D HA -0.186 4.454 4.640 0.000 0.000 0.198 47 D C 2.233 178.529 176.300 -0.007 0.000 0.990 47 D CA 1.173 55.167 54.000 -0.010 0.000 0.839 47 D CB -0.031 40.761 40.800 -0.012 0.000 0.948 47 D HN 0.367 nan 8.370 nan 0.000 0.460 48 K N 0.147 120.545 120.400 -0.004 0.000 2.026 48 K HA -0.040 4.281 4.320 0.000 0.000 0.208 48 K C 2.063 178.663 176.600 0.001 0.000 1.048 48 K CA 1.095 57.382 56.287 -0.000 0.000 0.929 48 K CB -0.063 32.439 32.500 0.003 0.000 0.713 48 K HN 0.031 nan 8.250 nan 0.000 0.439 49 A N 1.224 124.047 122.820 0.005 0.000 1.902 49 A HA -0.138 4.183 4.320 0.000 0.000 0.217 49 A C 1.956 179.523 177.584 -0.027 0.000 1.181 49 A CA 1.225 53.259 52.037 -0.005 0.000 0.623 49 A CB -0.321 18.674 19.000 -0.007 0.000 0.818 49 A HN 0.140 nan 8.150 nan 0.000 0.443 50 I N -1.557 118.997 120.570 -0.026 0.000 2.480 50 I HA 0.069 4.239 4.170 0.000 0.000 0.251 50 I C 1.825 177.933 176.117 -0.014 0.000 1.124 50 I CA 1.612 62.897 61.300 -0.025 0.000 1.444 50 I CB -1.491 36.496 38.000 -0.021 0.000 1.098 50 I HN 0.556 nan 8.210 nan 0.000 0.428 51 G N 2.433 111.227 108.800 -0.010 0.000 2.141 51 G HA2 -0.204 3.757 3.960 0.000 0.000 0.195 51 G HA3 -0.204 3.757 3.960 0.000 0.000 0.195 51 G C 0.299 175.196 174.900 -0.006 0.000 1.012 51 G CA 0.232 45.328 45.100 -0.007 0.000 0.696 51 G HN 0.630 nan 8.290 nan 0.000 0.508 52 R N -2.116 118.381 120.500 -0.006 0.000 2.774 52 R HA 0.422 4.763 4.340 0.000 0.000 0.279 52 R C -1.237 175.060 176.300 -0.006 0.000 1.022 52 R CA -0.842 55.255 56.100 -0.005 0.000 0.855 52 R CB -0.081 30.217 30.300 -0.004 0.000 1.279 52 R HN 0.057 nan 8.270 nan 0.000 0.485 53 N N 0.464 119.161 118.700 -0.005 0.000 2.405 53 N HA 0.045 4.786 4.740 0.000 0.000 0.260 53 N C 0.464 175.971 175.510 -0.005 0.000 1.152 53 N CA 0.476 53.523 53.050 -0.006 0.000 0.948 53 N CB 1.507 39.991 38.487 -0.006 0.000 1.111 53 N HN 0.620 nan 8.380 nan 0.000 0.485 54 T N 2.586 117.137 114.554 -0.006 0.000 2.814 54 T HA -0.081 4.270 4.350 0.000 0.000 0.254 54 T C 0.727 175.426 174.700 -0.002 0.000 1.037 54 T CA 0.957 63.055 62.100 -0.003 0.000 1.143 54 T CB -0.218 68.647 68.868 -0.005 0.000 0.866 54 T HN 0.760 nan 8.240 nan 0.000 0.431 55 N N -0.040 118.656 118.700 -0.007 0.000 2.780 55 N HA -0.144 4.596 4.740 0.000 0.000 0.248 55 N C 0.608 176.116 175.510 -0.004 0.000 1.102 55 N CA 1.623 54.669 53.050 -0.007 0.000 0.697 55 N CB -1.746 36.741 38.487 -0.001 0.000 1.028 55 N HN 0.926 nan 8.380 nan 0.000 0.554 56 G N -2.076 106.719 108.800 -0.009 0.000 2.203 56 G HA2 -0.246 3.714 3.960 0.000 0.000 0.263 56 G HA3 -0.246 3.714 3.960 0.000 0.000 0.263 56 G C -0.063 174.849 174.900 0.021 0.000 1.012 56 G CA 0.680 45.779 45.100 -0.002 0.000 0.749 56 G HN 0.953 nan 8.290 nan 0.000 0.512 57 V N 1.219 121.146 119.914 0.021 0.000 2.709 57 V HA 0.791 4.911 4.120 0.000 0.000 0.308 57 V C 0.453 176.562 176.094 0.025 0.000 1.062 57 V CA -0.457 61.861 62.300 0.030 0.000 0.901 57 V CB 2.011 33.850 31.823 0.025 0.000 1.003 57 V HN 0.669 nan 8.190 nan 0.000 0.425 58 I N 0.646 121.235 120.570 0.032 0.000 3.206 58 I HA 0.871 5.041 4.170 0.000 0.000 0.313 58 I C 0.169 176.300 176.117 0.024 0.000 1.103 58 I CA -0.694 60.621 61.300 0.024 0.000 0.985 58 I CB 2.513 40.527 38.000 0.023 0.000 1.240 58 I HN 0.654 nan 8.210 nan 0.000 0.464 59 T N -1.159 113.406 114.554 0.019 0.000 2.902 59 T HA 0.267 4.617 4.350 0.000 0.000 0.280 59 T C 0.821 175.534 174.700 0.022 0.000 0.992 59 T CA -0.370 61.740 62.100 0.017 0.000 1.015 59 T CB 1.705 70.580 68.868 0.013 0.000 1.044 59 T HN 0.960 nan 8.240 nan 0.000 0.520 60 K N 0.668 121.079 120.400 0.018 0.000 2.152 60 K HA -0.193 4.128 4.320 0.000 0.000 0.206 60 K C 1.116 177.731 176.600 0.026 0.000 1.048 60 K CA 2.147 58.445 56.287 0.019 0.000 0.933 60 K CB -0.426 32.081 32.500 0.011 0.000 0.721 60 K HN 0.684 nan 8.250 nan 0.000 0.447 61 D N 0.587 121.000 120.400 0.022 0.000 2.183 61 D HA -0.105 4.535 4.640 0.000 0.000 0.203 61 D C 1.529 177.847 176.300 0.031 0.000 0.969 61 D CA 1.153 55.168 54.000 0.025 0.000 0.842 61 D CB 0.071 40.882 40.800 0.017 0.000 0.957 61 D HN 0.405 nan 8.370 nan 0.000 0.484 62 E N 0.430 120.644 120.200 0.024 0.000 2.072 62 E HA -0.106 4.244 4.350 0.000 0.000 0.191 62 E C 2.128 178.745 176.600 0.029 0.000 0.985 62 E CA 0.917 57.327 56.400 0.018 0.000 0.801 62 E CB -0.068 29.637 29.700 0.007 0.000 0.750 62 E HN 0.246 nan 8.360 nan 0.000 0.452 63 A N 1.155 124.000 122.820 0.043 0.000 1.902 63 A HA -0.248 4.073 4.320 0.000 0.000 0.217 63 A C 2.029 179.686 177.584 0.122 0.000 1.181 63 A CA 1.653 53.731 52.037 0.067 0.000 0.623 63 A CB -0.392 18.642 19.000 0.056 0.000 0.818 63 A HN 0.087 nan 8.150 nan 0.000 0.443 64 E N -0.161 120.110 120.200 0.119 0.000 2.110 64 E HA -0.170 4.180 4.350 0.000 0.000 0.193 64 E C 1.989 178.720 176.600 0.218 0.000 0.988 64 E CA 1.550 58.067 56.400 0.196 0.000 0.804 64 E CB -0.181 29.593 29.700 0.124 0.000 0.745 64 E HN 0.668 nan 8.360 nan 0.000 0.458 65 K N 0.039 120.513 120.400 0.122 0.000 2.032 65 K HA -0.152 4.168 4.320 0.000 0.000 0.209 65 K C 2.037 178.694 176.600 0.096 0.000 1.048 65 K CA 1.381 57.718 56.287 0.085 0.000 0.927 65 K CB -0.224 32.300 32.500 0.039 0.000 0.712 65 K HN 0.132 nan 8.250 nan 0.000 0.441 66 L N 0.201 121.470 121.223 0.078 0.000 2.017 66 L HA -0.172 4.168 4.340 0.000 0.000 0.208 66 L C 2.491 179.495 176.870 0.223 0.000 1.073 66 L CA 1.107 55.967 54.840 0.033 0.000 0.745 66 L CB -0.582 41.387 42.059 -0.150 0.000 0.894 66 L HN 0.214 nan 8.230 nan 0.000 0.432 67 F N 1.654 121.690 119.950 0.145 0.000 2.065 67 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 67 F C 2.403 178.372 175.800 0.283 0.000 1.112 67 F CA 1.808 59.962 58.000 0.257 0.000 1.212 67 F CB -0.586 38.550 39.000 0.226 0.000 0.975 67 F HN 0.106 nan 8.300 nan 0.000 0.476 68 N N 0.349 119.141 118.700 0.153 0.000 2.205 68 N HA -0.177 4.564 4.740 0.000 0.000 0.186 68 N C 1.868 177.413 175.510 0.058 0.000 1.015 68 N CA 1.327 54.409 53.050 0.054 0.000 0.862 68 N CB -0.456 38.076 38.487 0.074 0.000 0.986 68 N HN 0.534 nan 8.380 nan 0.000 0.429 69 Q N 0.100 119.951 119.800 0.085 0.000 2.046 69 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 69 Q C 1.047 177.090 176.000 0.071 0.000 0.975 69 Q CA 1.127 56.970 55.803 0.068 0.000 0.836 69 Q CB 0.020 28.795 28.738 0.061 0.000 0.896 69 Q HN 0.345 nan 8.270 nan 0.000 0.428 70 D N -0.253 120.222 120.400 0.124 0.000 2.117 70 D HA -0.121 4.519 4.640 0.000 0.000 0.197 70 D C 1.918 178.285 176.300 0.112 0.000 0.987 70 D CA 0.924 54.984 54.000 0.099 0.000 0.829 70 D CB -0.045 40.839 40.800 0.139 0.000 0.961 70 D HN 0.059 nan 8.370 nan 0.000 0.460 71 V N 0.930 120.904 119.914 0.099 0.000 2.427 71 V HA -0.215 3.906 4.120 0.000 0.000 0.248 71 V C 2.087 178.166 176.094 -0.025 0.000 1.051 71 V CA 1.794 64.086 62.300 -0.012 0.000 1.048 71 V CB -0.476 31.092 31.823 -0.426 0.000 0.666 71 V HN 0.130 nan 8.190 nan 0.000 0.456 72 D N 0.483 120.885 120.400 0.004 0.000 2.144 72 D HA -0.151 4.489 4.640 0.000 0.000 0.199 72 D C 2.085 178.379 176.300 -0.010 0.000 0.984 72 D CA 1.403 55.408 54.000 0.009 0.000 0.834 72 D CB -0.088 40.730 40.800 0.030 0.000 0.955 72 D HN 0.374 nan 8.370 nan 0.000 0.465 73 A N 0.460 123.275 122.820 -0.007 0.000 1.898 73 A HA 0.077 4.397 4.320 0.000 0.000 0.216 73 A C 2.394 179.951 177.584 -0.044 0.000 1.181 73 A CA 1.869 53.891 52.037 -0.026 0.000 0.620 73 A CB -1.081 17.903 19.000 -0.026 0.000 0.819 73 A HN 0.348 nan 8.150 nan 0.000 0.442 74 A N -0.410 122.390 122.820 -0.033 0.000 1.883 74 A HA -0.040 4.280 4.320 0.000 0.000 0.217 74 A C 2.242 179.772 177.584 -0.089 0.000 1.186 74 A CA 1.903 53.917 52.037 -0.038 0.000 0.624 74 A CB -1.063 17.966 19.000 0.049 0.000 0.822 74 A HN 0.401 nan 8.150 nan 0.000 0.444 75 V N 0.039 119.895 119.914 -0.097 0.000 2.255 75 V HA -0.309 3.811 4.120 0.000 0.000 0.247 75 V C 2.668 178.664 176.094 -0.165 0.000 1.051 75 V CA 2.396 64.598 62.300 -0.163 0.000 1.018 75 V CB -0.860 30.907 31.823 -0.094 0.000 0.641 75 V HN 0.531 nan 8.190 nan 0.000 0.445 76 R N 0.012 120.455 120.500 -0.094 0.000 2.081 76 R HA -0.120 4.220 4.340 0.000 0.000 0.235 76 R C 2.487 178.736 176.300 -0.085 0.000 1.131 76 R CA 1.511 57.566 56.100 -0.075 0.000 0.960 76 R CB -0.887 29.386 30.300 -0.045 0.000 0.856 76 R HN 0.609 nan 8.270 nan 0.000 0.436 77 G N 1.132 109.880 108.800 -0.085 0.000 2.418 77 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 77 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 77 G C 1.443 176.282 174.900 -0.102 0.000 1.158 77 G CA 0.624 45.676 45.100 -0.080 0.000 0.771 77 G HN 0.161 nan 8.290 nan 0.000 0.545 78 I N 0.515 120.990 120.570 -0.158 0.000 2.163 78 I HA -0.159 4.011 4.170 0.000 0.000 0.243 78 I C 2.641 178.656 176.117 -0.170 0.000 1.085 78 I CA 0.856 62.036 61.300 -0.199 0.000 1.347 78 I CB -0.181 37.572 38.000 -0.411 0.000 1.044 78 I HN 0.114 nan 8.210 nan 0.000 0.408 79 L N 0.002 121.111 121.223 -0.190 0.000 2.191 79 L HA -0.152 4.188 4.340 0.000 0.000 0.212 79 L C 2.190 179.027 176.870 -0.054 0.000 1.103 79 L CA 1.175 55.949 54.840 -0.109 0.000 0.769 79 L CB -0.544 41.462 42.059 -0.089 0.000 0.908 79 L HN 0.206 nan 8.230 nan 0.000 0.438 80 R N -0.449 120.019 120.500 -0.054 0.000 2.317 80 R HA 0.076 4.417 4.340 0.000 0.000 0.208 80 R C 0.493 176.777 176.300 -0.028 0.000 0.914 80 R CA -0.148 55.932 56.100 -0.033 0.000 1.060 80 R CB -0.119 30.163 30.300 -0.031 0.000 1.015 80 R HN 0.204 nan 8.270 nan 0.000 0.498 81 N N 0.656 119.336 118.700 -0.033 0.000 2.425 81 N HA 0.139 4.880 4.740 0.000 0.000 0.268 81 N C 0.422 175.927 175.510 -0.008 0.000 0.991 81 N CA 0.008 53.046 53.050 -0.021 0.000 0.931 81 N CB 1.779 40.249 38.487 -0.028 0.000 1.130 81 N HN 0.011 nan 8.380 nan 0.000 0.493 82 A N 4.489 127.307 122.820 -0.002 0.000 1.972 82 A HA -0.130 4.190 4.320 0.000 0.000 0.219 82 A C 1.928 179.519 177.584 0.011 0.000 1.169 82 A CA 1.415 53.455 52.037 0.005 0.000 0.635 82 A CB -0.086 18.916 19.000 0.004 0.000 0.810 82 A HN 0.781 nan 8.150 nan 0.000 0.446 83 K N -0.573 119.833 120.400 0.010 0.000 2.116 83 K HA 0.154 4.474 4.320 0.000 0.000 0.203 83 K C 1.725 178.340 176.600 0.025 0.000 1.052 83 K CA 0.893 57.190 56.287 0.016 0.000 0.952 83 K CB -0.167 32.343 32.500 0.017 0.000 0.729 83 K HN 0.465 nan 8.250 nan 0.000 0.446 84 L N 0.590 121.825 121.223 0.019 0.000 2.127 84 L HA -0.040 4.300 4.340 0.000 0.000 0.203 84 L C 2.484 179.391 176.870 0.062 0.000 1.080 84 L CA 0.897 55.755 54.840 0.029 0.000 0.768 84 L CB -0.367 41.688 42.059 -0.007 0.000 0.924 84 L HN 0.103 nan 8.230 nan 0.000 0.444 85 K N 0.563 120.989 120.400 0.043 0.000 2.074 85 K HA -0.175 4.145 4.320 0.000 0.000 0.209 85 K C -0.545 176.133 176.600 0.131 0.000 1.048 85 K CA 1.630 57.967 56.287 0.084 0.000 0.926 85 K CB -0.720 31.806 32.500 0.044 0.000 0.713 85 K HN 0.187 nan 8.250 nan 0.000 0.444 86 P HA -0.109 nan 4.420 nan 0.000 0.217 86 P C 1.496 178.847 177.300 0.085 0.000 1.150 86 P CA 0.954 64.097 63.100 0.072 0.000 0.832 86 P CB 0.015 31.741 31.700 0.044 0.000 0.787 87 V N -0.961 119.010 119.914 0.096 0.000 2.270 87 V HA -0.250 3.870 4.120 0.000 0.000 0.245 87 V C 2.502 178.689 176.094 0.155 0.000 1.043 87 V CA 1.700 64.061 62.300 0.102 0.000 1.014 87 V CB -1.554 30.322 31.823 0.089 0.000 0.645 87 V HN -0.023 nan 8.190 nan 0.000 0.447 88 Y N 1.452 121.780 120.300 0.047 0.000 2.165 88 Y HA -0.272 4.278 4.550 0.001 0.000 0.286 88 Y C 2.356 178.286 175.900 0.050 0.000 1.155 88 Y CA 2.115 60.247 58.100 0.053 0.000 1.164 88 Y CB -0.298 38.183 38.460 0.034 0.000 0.978 88 Y HN 0.317 nan 8.280 nan 0.000 0.513 89 D N -0.932 119.553 120.400 0.142 0.000 2.219 89 D HA -0.139 4.501 4.640 0.000 0.000 0.205 89 D C 2.378 178.675 176.300 -0.006 0.000 0.970 89 D CA 1.424 55.449 54.000 0.041 0.000 0.851 89 D CB -0.311 40.546 40.800 0.096 0.000 0.943 89 D HN 0.506 nan 8.370 nan 0.000 0.488 90 S N -0.240 115.477 115.700 0.027 0.000 2.461 90 S HA -0.021 4.449 4.470 0.000 0.000 0.228 90 S C 1.126 175.753 174.600 0.045 0.000 1.005 90 S CA -0.046 58.176 58.200 0.036 0.000 0.942 90 S CB -0.273 62.958 63.200 0.051 0.000 0.776 90 S HN 0.096 nan 8.310 nan 0.000 0.514 91 L N 3.395 124.625 121.223 0.012 0.000 2.436 91 L HA 0.290 4.631 4.340 0.000 0.000 0.265 91 L C 0.713 177.532 176.870 -0.085 0.000 1.168 91 L CA -0.736 54.109 54.840 0.008 0.000 0.815 91 L CB 0.294 42.340 42.059 -0.021 0.000 1.109 91 L HN 0.412 nan 8.230 nan 0.000 0.462 92 D N 1.617 121.974 120.400 -0.072 0.000 2.384 92 D HA 0.072 4.713 4.640 0.000 0.000 0.244 92 D C 0.864 177.066 176.300 -0.163 0.000 1.251 92 D CA -0.067 53.870 54.000 -0.105 0.000 0.961 92 D CB 1.208 41.947 40.800 -0.101 0.000 1.116 92 D HN 0.573 nan 8.370 nan 0.000 0.484 93 A N 0.630 123.369 122.820 -0.135 0.000 1.940 93 A HA -0.139 4.182 4.320 0.000 0.000 0.219 93 A C 2.374 179.856 177.584 -0.169 0.000 1.176 93 A CA 1.701 53.665 52.037 -0.122 0.000 0.631 93 A CB -0.907 18.068 19.000 -0.042 0.000 0.814 93 A HN 0.440 nan 8.150 nan 0.000 0.446 94 V N -0.162 119.591 119.914 -0.268 0.000 2.307 94 V HA -0.233 3.888 4.120 0.000 0.000 0.245 94 V C 2.603 178.373 176.094 -0.541 0.000 1.045 94 V CA 2.138 64.119 62.300 -0.532 0.000 1.024 94 V CB -0.768 30.627 31.823 -0.712 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.334 119.918 120.500 -0.412 0.000 2.152 95 R HA -0.094 4.246 4.340 0.000 0.000 0.232 95 R C 2.495 178.673 176.300 -0.203 0.000 1.117 95 R CA 1.072 56.968 56.100 -0.339 0.000 0.981 95 R CB -0.312 29.870 30.300 -0.197 0.000 0.870 95 R HN 0.486 nan 8.270 nan 0.000 0.451 96 R N 0.303 120.685 120.500 -0.197 0.000 2.081 96 R HA -0.096 4.244 4.340 0.000 0.000 0.235 96 R C 2.299 178.597 176.300 -0.002 0.000 1.131 96 R CA 1.482 57.486 56.100 -0.161 0.000 0.960 96 R CB -0.302 29.755 30.300 -0.406 0.000 0.856 96 R HN 0.188 nan 8.270 nan 0.000 0.436 97 A N 1.022 123.788 122.820 -0.090 0.000 1.930 97 A HA -0.066 4.255 4.320 0.000 0.000 0.217 97 A C 2.340 179.847 177.584 -0.128 0.000 1.175 97 A CA 1.504 53.514 52.037 -0.045 0.000 0.627 97 A CB -0.554 18.478 19.000 0.053 0.000 0.815 97 A HN 0.392 nan 8.150 nan 0.000 0.443 98 A N -0.468 122.148 122.820 -0.340 0.000 1.933 98 A HA -0.061 4.259 4.320 0.000 0.000 0.218 98 A C 2.127 179.559 177.584 -0.254 0.000 1.175 98 A CA 1.738 53.469 52.037 -0.510 0.000 0.628 98 A CB -0.578 17.592 19.000 -1.383 0.000 0.814 98 A HN 0.631 nan 8.150 nan 0.000 0.444 99 L N -0.041 121.156 121.223 -0.043 0.000 2.056 99 L HA -0.076 4.264 4.340 0.000 0.000 0.207 99 L C 2.225 179.155 176.870 0.101 0.000 1.078 99 L CA 1.628 56.602 54.840 0.224 0.000 0.749 99 L CB -0.358 41.915 42.059 0.357 0.000 0.901 99 L HN 0.441 nan 8.230 nan 0.000 0.433 100 I N -0.279 120.346 120.570 0.091 0.000 2.264 100 I HA -0.313 3.857 4.170 0.000 0.000 0.248 100 I C 2.339 178.475 176.117 0.032 0.000 1.111 100 I CA 1.327 62.651 61.300 0.040 0.000 1.382 100 I CB -0.671 37.341 38.000 0.020 0.000 1.060 100 I HN 0.448 nan 8.210 nan 0.000 0.418 101 N N 1.437 120.137 118.700 -0.000 0.000 2.094 101 N HA -0.210 4.530 4.740 0.000 0.000 0.191 101 N C 1.932 177.486 175.510 0.073 0.000 1.023 101 N CA 1.795 54.859 53.050 0.022 0.000 0.857 101 N CB -0.105 38.390 38.487 0.014 0.000 1.013 101 N HN 0.307 nan 8.380 nan 0.000 0.426 102 M N -0.191 119.403 119.600 -0.011 0.000 2.117 102 M HA -0.125 4.355 4.480 0.000 0.000 0.262 102 M C 2.180 178.414 176.300 -0.111 0.000 1.065 102 M CA 1.036 56.235 55.300 -0.168 0.000 1.114 102 M CB -0.100 32.295 32.600 -0.340 0.000 1.361 102 M HN -0.052 nan 8.290 nan 0.000 0.408 103 V N -0.300 119.591 119.914 -0.038 0.000 2.427 103 V HA -0.264 3.856 4.120 0.000 0.000 0.248 103 V C 2.078 178.205 176.094 0.054 0.000 1.051 103 V CA 1.750 64.039 62.300 -0.019 0.000 1.048 103 V CB -0.751 31.056 31.823 -0.027 0.000 0.666 103 V HN 0.367 nan 8.190 nan 0.000 0.456 104 F N 0.500 120.420 119.950 -0.050 0.000 2.171 104 F HA -0.208 4.319 4.527 0.001 0.000 0.300 104 F C 2.542 178.348 175.800 0.009 0.000 1.090 104 F CA 2.211 60.202 58.000 -0.014 0.000 1.293 104 F CB -0.094 38.915 39.000 0.014 0.000 1.013 104 F HN 0.111 nan 8.300 nan 0.000 0.486 105 Q N -0.672 119.284 119.800 0.259 0.000 2.187 105 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 105 Q C 1.684 177.725 176.000 0.068 0.000 0.957 105 Q CA 1.310 57.230 55.803 0.196 0.000 0.857 105 Q CB 0.104 28.983 28.738 0.235 0.000 0.929 105 Q HN 0.468 nan 8.270 nan 0.000 0.453 106 M N -1.148 118.448 119.600 -0.007 0.000 2.292 106 M HA 0.249 4.729 4.480 0.000 0.000 0.286 106 M C 0.150 176.428 176.300 -0.036 0.000 1.002 106 M CA 0.374 55.660 55.300 -0.023 0.000 1.029 106 M CB 1.998 34.557 32.600 -0.067 0.000 1.537 106 M HN 0.223 nan 8.290 nan 0.000 0.543 107 G N 1.996 110.762 108.800 -0.057 0.000 2.716 107 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 107 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 107 G C 0.239 175.111 174.900 -0.048 0.000 1.337 107 G CA 0.042 45.104 45.100 -0.064 0.000 0.829 107 G HN 0.582 nan 8.290 nan 0.000 0.599 108 E N -0.215 119.955 120.200 -0.049 0.000 2.085 108 E HA -0.181 4.170 4.350 0.000 0.000 0.194 108 E C 2.166 178.755 176.600 -0.018 0.000 0.994 108 E CA 2.180 58.556 56.400 -0.040 0.000 0.801 108 E CB -0.419 29.253 29.700 -0.047 0.000 0.743 108 E HN 0.574 nan 8.360 nan 0.000 0.453 109 T N 0.357 114.902 114.554 -0.014 0.000 2.708 109 T HA -0.081 4.270 4.350 0.000 0.000 0.266 109 T C 1.827 176.545 174.700 0.030 0.000 1.037 109 T CA 1.469 63.571 62.100 0.003 0.000 1.146 109 T CB -0.653 68.211 68.868 -0.006 0.000 0.865 109 T HN 0.489 nan 8.240 nan 0.000 0.435 110 G N 0.814 109.633 108.800 0.032 0.000 2.408 110 G HA2 -0.140 3.821 3.960 0.000 0.000 0.217 110 G HA3 -0.140 3.821 3.960 0.000 0.000 0.217 110 G C 1.682 176.694 174.900 0.186 0.000 1.150 110 G CA 0.721 45.874 45.100 0.089 0.000 0.776 110 G HN 0.439 nan 8.290 nan 0.000 0.542 111 V N 1.468 121.429 119.914 0.078 0.000 2.427 111 V HA -0.068 4.052 4.120 0.000 0.000 0.248 111 V C 3.262 179.444 176.094 0.146 0.000 1.051 111 V CA 1.703 64.018 62.300 0.025 0.000 1.048 111 V CB -0.669 31.080 31.823 -0.123 0.000 0.666 111 V HN 0.446 nan 8.190 nan 0.000 0.456 112 A N 0.655 123.528 122.820 0.088 0.000 2.070 112 A HA -0.076 4.245 4.320 0.000 0.000 0.220 112 A C 2.263 179.913 177.584 0.110 0.000 1.159 112 A CA 1.640 53.722 52.037 0.075 0.000 0.656 112 A CB -0.861 18.160 19.000 0.036 0.000 0.800 112 A HN 0.555 nan 8.150 nan 0.000 0.453 113 G N -1.910 106.980 108.800 0.149 0.000 2.744 113 G HA2 0.111 4.071 3.960 0.000 0.000 0.211 113 G HA3 0.111 4.071 3.960 0.000 0.000 0.211 113 G C 0.317 175.256 174.900 0.065 0.000 1.143 113 G CA -0.073 45.075 45.100 0.079 0.000 0.788 113 G HN 0.370 nan 8.290 nan 0.000 0.534 114 F N 2.382 122.320 119.950 -0.020 0.000 2.666 114 F HA 0.220 4.747 4.527 0.001 0.000 0.362 114 F C 1.981 177.770 175.800 -0.019 0.000 1.190 114 F CA -0.336 57.655 58.000 -0.014 0.000 1.328 114 F CB -0.482 38.499 39.000 -0.032 0.000 1.682 114 F HN -0.076 nan 8.300 nan 0.000 0.623 115 T N -0.411 114.198 114.554 0.091 0.000 2.624 115 T HA -0.279 4.071 4.350 0.000 0.000 0.268 115 T C 2.028 176.755 174.700 0.045 0.000 1.041 115 T CA 1.941 64.073 62.100 0.053 0.000 1.159 115 T CB -0.085 68.793 68.868 0.016 0.000 0.863 115 T HN 0.366 nan 8.240 nan 0.000 0.434 116 N N 0.816 119.538 118.700 0.037 0.000 2.142 116 N HA -0.005 4.735 4.740 0.000 0.000 0.186 116 N C 2.262 177.792 175.510 0.033 0.000 1.023 116 N CA 1.007 54.072 53.050 0.024 0.000 0.852 116 N CB -0.609 37.887 38.487 0.015 0.000 0.998 116 N HN 0.273 nan 8.380 nan 0.000 0.424 117 S N 1.436 117.187 115.700 0.084 0.000 2.370 117 S HA -0.006 4.464 4.470 0.000 0.000 0.226 117 S C 2.148 176.743 174.600 -0.008 0.000 1.033 117 S CA 0.691 58.931 58.200 0.066 0.000 1.011 117 S CB -0.299 63.004 63.200 0.171 0.000 0.852 117 S HN 0.241 nan 8.310 nan 0.000 0.457 118 L N 0.899 122.134 121.223 0.020 0.000 2.012 118 L HA -0.141 4.199 4.340 0.000 0.000 0.210 118 L C 2.845 179.702 176.870 -0.023 0.000 1.073 118 L CA 1.304 56.137 54.840 -0.012 0.000 0.748 118 L CB -0.506 41.567 42.059 0.024 0.000 0.891 118 L HN 0.237 nan 8.230 nan 0.000 0.431 119 R N -0.315 120.177 120.500 -0.014 0.000 2.096 119 R HA -0.206 4.134 4.340 0.000 0.000 0.240 119 R C 2.294 178.557 176.300 -0.062 0.000 1.139 119 R CA 1.866 57.948 56.100 -0.030 0.000 0.952 119 R CB -0.397 29.888 30.300 -0.024 0.000 0.854 119 R HN 0.340 nan 8.270 nan 0.000 0.436 120 M N 0.291 119.851 119.600 -0.067 0.000 2.175 120 M HA -0.152 4.329 4.480 0.000 0.000 0.264 120 M C 2.246 178.442 176.300 -0.172 0.000 1.063 120 M CA 1.374 56.608 55.300 -0.110 0.000 1.119 120 M CB -0.109 32.443 32.600 -0.080 0.000 1.377 120 M HN 0.136 nan 8.290 nan 0.000 0.415 121 L N -0.520 120.637 121.223 -0.109 0.000 2.017 121 L HA -0.272 4.068 4.340 0.000 0.000 0.208 121 L C 2.588 179.407 176.870 -0.086 0.000 1.073 121 L CA 1.544 56.361 54.840 -0.039 0.000 0.745 121 L CB -0.642 41.391 42.059 -0.043 0.000 0.894 121 L HN 0.413 nan 8.230 nan 0.000 0.432 122 Q N -0.229 119.532 119.800 -0.064 0.000 2.226 122 Q HA -0.234 4.107 4.340 0.000 0.000 0.204 122 Q C 1.839 177.762 176.000 -0.128 0.000 0.975 122 Q CA 1.305 57.077 55.803 -0.053 0.000 0.866 122 Q CB 0.157 28.880 28.738 -0.024 0.000 0.915 122 Q HN 0.555 nan 8.270 nan 0.000 0.440 123 Q N -0.342 119.336 119.800 -0.202 0.000 2.360 123 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 123 Q C -0.484 175.273 176.000 -0.405 0.000 0.915 123 Q CA 0.061 55.726 55.803 -0.231 0.000 0.943 123 Q CB 0.563 29.189 28.738 -0.187 0.000 1.064 123 Q HN 0.181 nan 8.270 nan 0.000 0.511 124 K N 0.536 120.519 120.400 -0.695 0.000 3.129 124 K HA -0.188 4.133 4.320 0.000 0.000 0.273 124 K C -0.703 175.043 176.600 -1.425 0.000 1.123 124 K CA 0.549 55.959 56.287 -1.461 0.000 0.800 124 K CB -1.244 30.770 32.500 -0.811 0.000 1.238 124 K HN 0.287 nan 8.250 nan 0.000 0.492 125 R N 0.340 120.324 120.500 -0.860 0.000 3.570 125 R HA 0.079 4.420 4.340 0.000 0.000 0.233 125 R C 0.781 176.907 176.300 -0.291 0.000 1.492 125 R CA -0.293 55.517 56.100 -0.485 0.000 1.504 125 R CB -0.211 29.937 30.300 -0.253 0.000 1.314 125 R HN 0.279 nan 8.270 nan 0.000 0.687 126 W N 1.304 122.601 121.300 -0.006 0.000 2.301 126 W HA -0.257 4.404 4.660 0.001 0.000 0.325 126 W C 1.536 178.061 176.519 0.010 0.000 1.250 126 W CA 0.766 58.115 57.345 0.007 0.000 1.261 126 W CB -0.256 29.220 29.460 0.027 0.000 1.157 126 W HN 0.369 nan 8.180 nan 0.000 0.473 127 D N 0.459 120.982 120.400 0.205 0.000 2.123 127 D HA -0.174 4.466 4.640 0.000 0.000 0.196 127 D C 1.655 178.001 176.300 0.076 0.000 0.992 127 D CA 1.925 55.999 54.000 0.124 0.000 0.833 127 D CB -0.480 40.370 40.800 0.085 0.000 0.954 127 D HN 0.333 nan 8.370 nan 0.000 0.455 128 E N 1.493 121.716 120.200 0.038 0.000 2.031 128 E HA -0.126 4.224 4.350 0.000 0.000 0.193 128 E C 2.193 178.806 176.600 0.022 0.000 0.994 128 E CA 1.231 57.637 56.400 0.010 0.000 0.800 128 E CB -0.327 29.358 29.700 -0.026 0.000 0.752 128 E HN 0.237 nan 8.360 nan 0.000 0.447 129 A N 1.184 124.021 122.820 0.028 0.000 1.940 129 A HA -0.165 4.155 4.320 0.000 0.000 0.219 129 A C 2.391 180.015 177.584 0.066 0.000 1.176 129 A CA 1.948 54.003 52.037 0.031 0.000 0.631 129 A CB -0.951 18.070 19.000 0.035 0.000 0.814 129 A HN 0.294 nan 8.150 nan 0.000 0.446 130 A N -0.629 122.252 122.820 0.102 0.000 1.908 130 A HA -0.036 4.284 4.320 0.000 0.000 0.218 130 A C 2.224 179.843 177.584 0.059 0.000 1.181 130 A CA 1.863 53.967 52.037 0.112 0.000 0.627 130 A CB -0.923 18.151 19.000 0.124 0.000 0.818 130 A HN 0.421 nan 8.150 nan 0.000 0.445 131 V N 0.940 120.874 119.914 0.034 0.000 2.427 131 V HA -0.232 3.888 4.120 0.000 0.000 0.248 131 V C 2.204 178.299 176.094 0.001 0.000 1.051 131 V CA 2.023 64.320 62.300 -0.004 0.000 1.048 131 V CB -0.821 30.999 31.823 -0.005 0.000 0.666 131 V HN 0.581 nan 8.190 nan 0.000 0.456 132 N N -0.072 118.651 118.700 0.037 0.000 2.300 132 N HA 0.002 4.742 4.740 0.000 0.000 0.179 132 N C 1.840 177.440 175.510 0.150 0.000 1.016 132 N CA 0.967 54.055 53.050 0.063 0.000 0.876 132 N CB -0.055 38.467 38.487 0.058 0.000 0.979 132 N HN 0.389 nan 8.380 nan 0.000 0.432 133 L N 1.024 122.367 121.223 0.200 0.000 2.083 133 L HA -0.119 4.221 4.340 0.000 0.000 0.209 133 L C 2.431 179.528 176.870 0.378 0.000 1.083 133 L CA 1.007 56.087 54.840 0.401 0.000 0.752 133 L CB -0.420 41.877 42.059 0.398 0.000 0.899 133 L HN 0.103 nan 8.230 nan 0.000 0.433 134 A N -0.623 122.229 122.820 0.054 0.000 2.067 134 A HA -0.135 4.185 4.320 0.000 0.000 0.219 134 A C 1.409 178.858 177.584 -0.225 0.000 1.158 134 A CA 0.989 52.817 52.037 -0.349 0.000 0.661 134 A CB -0.260 18.364 19.000 -0.626 0.000 0.801 134 A HN 0.238 nan 8.150 nan 0.000 0.452 135 K N 1.569 121.947 120.400 -0.036 0.000 2.222 135 K HA 0.285 4.606 4.320 0.000 0.000 0.243 135 K C -0.735 175.896 176.600 0.051 0.000 1.160 135 K CA 0.238 56.521 56.287 -0.006 0.000 1.090 135 K CB 0.005 32.498 32.500 -0.012 0.000 1.694 135 K HN 0.566 nan 8.250 nan 0.000 0.361 136 S N -0.747 115.026 115.700 0.122 0.000 2.611 136 S HA 0.325 4.795 4.470 0.000 0.000 0.268 136 S C 0.401 175.123 174.600 0.203 0.000 1.156 136 S CA -1.115 57.162 58.200 0.129 0.000 0.817 136 S CB 1.453 64.813 63.200 0.268 0.000 1.122 136 S HN 0.401 nan 8.310 nan 0.000 0.466 137 R N -0.713 119.892 120.500 0.174 0.000 2.092 137 R HA 0.002 4.343 4.340 0.000 0.000 0.231 137 R C 1.949 178.425 176.300 0.293 0.000 1.119 137 R CA 1.740 57.954 56.100 0.189 0.000 0.970 137 R CB -0.386 30.002 30.300 0.146 0.000 0.864 137 R HN 0.728 nan 8.270 nan 0.000 0.440 138 W N 0.730 122.152 121.300 0.203 0.000 2.302 138 W HA -0.328 4.332 4.660 0.000 0.000 0.320 138 W C 1.825 178.479 176.519 0.225 0.000 1.241 138 W CA 1.629 59.125 57.345 0.251 0.000 1.264 138 W CB -1.006 28.698 29.460 0.407 0.000 1.154 138 W HN 0.143 nan 8.180 nan 0.000 0.483 139 Y N 1.469 121.773 120.300 0.006 0.000 2.315 139 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 139 Y C 1.950 177.771 175.900 -0.132 0.000 1.154 139 Y CA 2.659 60.609 58.100 -0.251 0.000 1.229 139 Y CB -0.741 37.651 38.460 -0.114 0.000 0.980 139 Y HN 0.127 nan 8.280 nan 0.000 0.540 140 N N -1.019 117.708 118.700 0.045 0.000 2.415 140 N HA -0.076 4.665 4.740 0.000 0.000 0.176 140 N C 1.513 176.981 175.510 -0.070 0.000 1.042 140 N CA 0.721 53.747 53.050 -0.039 0.000 0.902 140 N CB -0.003 38.511 38.487 0.045 0.000 0.986 140 N HN 0.458 nan 8.380 nan 0.000 0.447 141 Q N -0.118 119.677 119.800 -0.009 0.000 2.083 141 Q HA -0.007 4.333 4.340 0.000 0.000 0.198 141 Q C 0.264 176.244 176.000 -0.033 0.000 0.969 141 Q CA 1.238 57.051 55.803 0.017 0.000 0.838 141 Q CB 0.220 29.030 28.738 0.119 0.000 0.900 141 Q HN 0.314 nan 8.270 nan 0.000 0.436 142 T N -2.894 111.598 114.554 -0.104 0.000 3.418 142 T HA 0.272 4.623 4.350 0.000 0.000 0.315 142 T C -2.571 171.941 174.700 -0.314 0.000 1.447 142 T CA -1.685 60.339 62.100 -0.127 0.000 1.641 142 T CB 1.039 69.916 68.868 0.014 0.000 0.904 142 T HN -0.133 nan 8.240 nan 0.000 0.640 143 P HA -0.105 nan 4.420 nan 0.000 0.216 143 P C 1.386 178.428 177.300 -0.429 0.000 1.150 143 P CA 1.089 63.824 63.100 -0.608 0.000 0.837 143 P CB 0.147 31.527 31.700 -0.533 0.000 0.786 144 N N -0.264 118.284 118.700 -0.252 0.000 2.171 144 N HA -0.137 4.604 4.740 0.000 0.000 0.184 144 N C 1.973 177.393 175.510 -0.149 0.000 1.021 144 N CA 0.952 53.897 53.050 -0.174 0.000 0.854 144 N CB -0.410 38.005 38.487 -0.119 0.000 0.994 144 N HN 0.121 nan 8.380 nan 0.000 0.426 145 R N 1.558 121.984 120.500 -0.122 0.000 2.062 145 R HA 0.035 4.375 4.340 0.000 0.000 0.231 145 R C 2.134 178.400 176.300 -0.057 0.000 1.136 145 R CA 1.680 57.766 56.100 -0.023 0.000 0.948 145 R CB -0.738 29.598 30.300 0.060 0.000 0.845 145 R HN 0.106 nan 8.270 nan 0.000 0.430 146 A N 1.059 123.684 122.820 -0.326 0.000 1.892 146 A HA -0.223 4.097 4.320 0.000 0.000 0.218 146 A C 2.064 179.509 177.584 -0.233 0.000 1.188 146 A CA 2.046 53.666 52.037 -0.695 0.000 0.631 146 A CB -0.569 17.724 19.000 -1.179 0.000 0.822 146 A HN 0.475 nan 8.150 nan 0.000 0.447 147 K N -0.738 119.571 120.400 -0.152 0.000 2.032 147 K HA -0.159 4.161 4.320 0.000 0.000 0.209 147 K C 2.335 178.942 176.600 0.012 0.000 1.048 147 K CA 1.604 57.891 56.287 -0.001 0.000 0.927 147 K CB -0.236 32.249 32.500 -0.024 0.000 0.712 147 K HN 0.416 nan 8.250 nan 0.000 0.441 148 R N 0.479 120.954 120.500 -0.042 0.000 2.091 148 R HA -0.113 4.228 4.340 0.000 0.000 0.238 148 R C 2.345 178.699 176.300 0.091 0.000 1.136 148 R CA 1.366 57.421 56.100 -0.075 0.000 0.959 148 R CB -0.478 29.663 30.300 -0.266 0.000 0.856 148 R HN 0.038 nan 8.270 nan 0.000 0.437 149 V N 1.330 121.357 119.914 0.188 0.000 2.358 149 V HA -0.201 3.919 4.120 0.000 0.000 0.246 149 V C 2.280 178.514 176.094 0.233 0.000 1.047 149 V CA 1.553 63.995 62.300 0.238 0.000 1.035 149 V CB -0.345 31.740 31.823 0.437 0.000 0.658 149 V HN 0.267 nan 8.190 nan 0.000 0.452 150 I N 0.063 120.836 120.570 0.337 0.000 2.226 150 I HA -0.248 3.922 4.170 0.000 0.000 0.245 150 I C 2.537 178.796 176.117 0.236 0.000 1.100 150 I CA 1.817 63.348 61.300 0.385 0.000 1.374 150 I CB -0.609 37.568 38.000 0.296 0.000 1.057 150 I HN 0.322 nan 8.210 nan 0.000 0.413 151 T N 0.102 114.734 114.554 0.131 0.000 2.720 151 T HA -0.171 4.179 4.350 0.000 0.000 0.268 151 T C 1.869 176.581 174.700 0.021 0.000 1.037 151 T CA 2.034 64.176 62.100 0.070 0.000 1.144 151 T CB -0.368 68.521 68.868 0.036 0.000 0.864 151 T HN 0.397 nan 8.240 nan 0.000 0.444 152 T N 1.610 116.159 114.554 -0.008 0.000 2.720 152 T HA -0.051 4.299 4.350 0.000 0.000 0.268 152 T C 1.543 176.108 174.700 -0.225 0.000 1.037 152 T CA 1.019 63.026 62.100 -0.156 0.000 1.144 152 T CB -0.474 68.269 68.868 -0.209 0.000 0.864 152 T HN 0.276 nan 8.240 nan 0.000 0.444 153 F N 1.151 121.041 119.950 -0.099 0.000 2.234 153 F HA 0.138 4.666 4.527 0.001 0.000 0.299 153 F C 2.546 178.200 175.800 -0.242 0.000 1.087 153 F CA 0.411 58.311 58.000 -0.168 0.000 1.340 153 F CB -0.362 38.639 39.000 0.003 0.000 1.031 153 F HN -0.023 nan 8.300 nan 0.000 0.500 154 R N -0.121 120.437 120.500 0.098 0.000 2.062 154 R HA -0.142 4.198 4.340 0.000 0.000 0.231 154 R C 2.150 178.389 176.300 -0.101 0.000 1.136 154 R CA 2.126 58.259 56.100 0.055 0.000 0.948 154 R CB -0.454 29.901 30.300 0.091 0.000 0.845 154 R HN 0.385 nan 8.270 nan 0.000 0.430 155 T N -4.321 110.157 114.554 -0.126 0.000 3.037 155 T HA 0.187 4.537 4.350 0.000 0.000 0.251 155 T C 1.252 175.801 174.700 -0.251 0.000 1.079 155 T CA 0.543 62.555 62.100 -0.147 0.000 1.067 155 T CB 0.773 69.593 68.868 -0.079 0.000 0.948 155 T HN 0.415 nan 8.240 nan 0.000 0.496 156 G N 1.774 110.366 108.800 -0.348 0.000 2.153 156 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 156 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 156 G C 0.235 174.923 174.900 -0.354 0.000 0.994 156 G CA 0.742 45.597 45.100 -0.407 0.000 0.698 156 G HN 1.228 nan 8.290 nan 0.000 0.521 157 T N -4.506 109.877 114.554 -0.284 0.000 2.910 157 T HA 0.584 4.934 4.350 0.000 0.000 0.287 157 T C 0.360 174.942 174.700 -0.196 0.000 1.050 157 T CA -0.553 61.417 62.100 -0.215 0.000 1.011 157 T CB 1.409 70.241 68.868 -0.059 0.000 1.195 157 T HN 0.293 nan 8.240 nan 0.000 0.540 158 W N 0.339 121.641 121.300 0.003 0.000 3.305 158 W HA 0.262 4.922 4.660 -0.000 0.000 0.392 158 W C 1.016 177.597 176.519 0.103 0.000 1.121 158 W CA -0.604 56.779 57.345 0.063 0.000 1.909 158 W CB 0.084 29.561 29.460 0.028 0.000 1.065 158 W HN 0.743 nan 8.180 nan 0.000 0.714 159 D N 0.784 121.313 120.400 0.214 0.000 2.190 159 D HA -0.203 4.438 4.640 0.000 0.000 0.200 159 D C 2.169 178.536 176.300 0.110 0.000 0.992 159 D CA 1.560 55.643 54.000 0.138 0.000 0.854 159 D CB -0.302 40.539 40.800 0.068 0.000 0.936 159 D HN 0.240 nan 8.370 nan 0.000 0.462 160 A N -0.358 122.522 122.820 0.100 0.000 2.172 160 A HA -0.137 4.183 4.320 0.000 0.000 0.216 160 A C 1.237 178.692 177.584 -0.215 0.000 1.154 160 A CA 0.693 52.696 52.037 -0.057 0.000 0.701 160 A CB -0.521 18.413 19.000 -0.110 0.000 0.789 160 A HN 0.252 nan 8.150 nan 0.000 0.465 161 Y N 0.183 120.545 120.300 0.103 0.000 2.458 161 Y HA 0.158 4.707 4.550 -0.000 0.000 0.256 161 Y C 0.471 176.390 175.900 0.032 0.000 1.159 161 Y CA -0.352 57.791 58.100 0.072 0.000 1.261 161 Y CB 0.409 38.923 38.460 0.090 0.000 1.119 161 Y HN 0.026 nan 8.280 nan 0.000 0.524 162 K N 1.556 122.024 120.400 0.113 0.000 2.447 162 K HA -0.041 4.280 4.320 0.000 0.000 0.281 162 K C 0.167 176.783 176.600 0.027 0.000 1.031 162 K CA 0.418 56.745 56.287 0.067 0.000 1.019 162 K CB 0.085 32.616 32.500 0.052 0.000 0.918 162 K HN 0.477 nan 8.250 nan 0.000 0.476 163 N N -0.130 118.584 118.700 0.023 0.000 2.800 163 N HA -0.215 4.526 4.740 0.000 0.000 0.250 163 N C -0.601 174.910 175.510 0.003 0.000 1.078 163 N CA 0.236 53.291 53.050 0.007 0.000 0.804 163 N CB -0.820 37.666 38.487 -0.001 0.000 1.135 163 N HN 0.301 nan 8.380 nan 0.000 0.565 164 L N 0.000 121.233 121.223 0.016 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.847 54.840 0.011 0.000 0.813 164 L CB 0.000 42.069 42.059 0.017 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502