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 1n8r_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.647 176.600 0.078 0.000 0.988 1 K CA 0.000 56.334 56.287 0.078 0.000 0.838 1 K CB 0.000 32.586 32.500 0.143 0.000 1.064 2 P HA 0.163 nan 4.420 nan 0.000 0.274 2 P C 0.864 178.205 177.300 0.069 0.000 1.231 2 P CA -0.347 62.776 63.100 0.039 0.000 0.790 2 P CB 0.565 32.268 31.700 0.006 0.000 0.951 3 G N 0.973 109.807 108.800 0.058 0.000 2.422 3 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 3 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 3 G C 1.443 176.370 174.900 0.046 0.000 1.140 3 G CA 0.669 45.817 45.100 0.080 0.000 0.775 3 G HN 0.608 nan 8.290 nan 0.000 0.545 4 A N 0.974 123.794 122.820 0.001 0.000 1.971 4 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 4 A C 2.404 179.931 177.584 -0.094 0.000 1.182 4 A CA 2.147 54.162 52.037 -0.036 0.000 0.649 4 A CB -0.413 18.562 19.000 -0.041 0.000 0.818 4 A HN 0.433 nan 8.150 nan 0.000 0.458 5 M N -2.943 116.556 119.600 -0.168 0.000 2.394 5 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 5 M C 0.846 176.764 176.300 -0.636 0.000 1.073 5 M CA 1.294 56.317 55.300 -0.463 0.000 1.111 5 M CB -0.017 32.143 32.600 -0.735 0.000 1.401 5 M HN 0.601 nan 8.290 nan 0.000 0.448 6 Y N -1.641 118.664 120.300 0.007 0.000 2.610 6 Y HA 0.213 4.763 4.550 -0.000 0.000 0.254 6 Y C 1.850 177.765 175.900 0.025 0.000 1.110 6 Y CA -0.582 57.531 58.100 0.022 0.000 1.238 6 Y CB 0.014 38.494 38.460 0.034 0.000 1.322 6 Y HN 0.123 nan 8.280 nan 0.000 0.547 7 R N 0.680 121.250 120.500 0.117 0.000 2.285 7 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 7 R C -0.553 175.767 176.300 0.033 0.000 1.068 7 R CA 0.772 56.913 56.100 0.068 0.000 1.004 7 R CB -0.553 29.767 30.300 0.033 0.000 0.873 7 R HN 0.294 nan 8.270 nan 0.000 0.467 8 N N 0.258 118.975 118.700 0.029 0.000 2.508 8 N HA 0.108 4.848 4.740 -0.000 0.000 0.285 8 N C -0.836 174.682 175.510 0.013 0.000 1.144 8 N CA -0.502 52.551 53.050 0.004 0.000 0.978 8 N CB 1.712 40.195 38.487 -0.006 0.000 1.180 8 N HN -0.065 nan 8.380 nan 0.000 0.484 9 S N 0.202 115.888 115.700 -0.022 0.000 2.704 9 S HA 0.019 4.489 4.470 -0.000 0.000 0.241 9 S C 1.118 175.713 174.600 -0.008 0.000 1.264 9 S CA -0.496 57.685 58.200 -0.032 0.000 1.236 9 S CB -0.414 62.732 63.200 -0.090 0.000 0.928 9 S HN 0.657 nan 8.310 nan 0.000 0.492 10 S N 0.455 116.164 115.700 0.015 0.000 2.496 10 S HA 0.200 4.670 4.470 -0.000 0.000 0.224 10 S C 0.638 175.261 174.600 0.037 0.000 0.996 10 S CA -0.002 58.209 58.200 0.018 0.000 0.927 10 S CB 0.140 63.345 63.200 0.008 0.000 0.774 10 S HN 0.345 nan 8.310 nan 0.000 0.524 11 K N 1.828 122.271 120.400 0.071 0.000 2.090 11 K HA 0.488 4.808 4.320 -0.000 0.000 0.249 11 K C -2.705 173.972 176.600 0.128 0.000 0.995 11 K CA -2.171 54.177 56.287 0.101 0.000 0.914 11 K CB 0.054 32.636 32.500 0.136 0.000 1.057 11 K HN 0.080 nan 8.250 nan 0.000 0.462 12 P HA 0.017 nan 4.420 nan 0.000 0.272 12 P C -1.226 176.250 177.300 0.292 0.000 1.230 12 P CA -0.244 62.947 63.100 0.153 0.000 0.788 12 P CB 0.502 32.279 31.700 0.129 0.000 0.949 13 A N 1.778 124.751 122.820 0.255 0.000 2.450 13 A HA 0.233 4.553 4.320 -0.000 0.000 0.255 13 A C -1.027 176.867 177.584 0.517 0.000 1.096 13 A CA 0.306 52.576 52.037 0.388 0.000 0.778 13 A CB -0.684 18.423 19.000 0.179 0.000 1.031 13 A HN 0.526 nan 8.150 nan 0.000 0.494 14 Y N 2.832 123.389 120.300 0.429 0.000 2.402 14 Y HA 0.427 4.977 4.550 -0.000 0.000 0.325 14 Y C 0.893 176.857 175.900 0.107 0.000 1.009 14 Y CA -0.146 58.032 58.100 0.130 0.000 1.278 14 Y CB 1.568 39.996 38.460 -0.054 0.000 1.105 14 Y HN 0.768 nan 8.280 nan 0.000 0.476 15 T N -0.039 114.537 114.554 0.037 0.000 3.092 15 T HA 0.249 4.599 4.350 -0.000 0.000 0.273 15 T C 0.129 174.802 174.700 -0.045 0.000 0.898 15 T CA -0.399 61.706 62.100 0.008 0.000 0.868 15 T CB 0.044 68.984 68.868 0.121 0.000 1.228 15 T HN 0.286 nan 8.240 nan 0.000 0.555 16 R N 2.859 123.345 120.500 -0.024 0.000 2.413 16 R HA 0.294 4.634 4.340 -0.000 0.000 0.333 16 R C 1.036 177.290 176.300 -0.076 0.000 1.074 16 R CA -0.164 55.943 56.100 0.011 0.000 0.982 16 R CB -0.072 30.371 30.300 0.239 0.000 0.981 16 R HN 0.458 nan 8.270 nan 0.000 0.452 17 R N 1.914 122.349 120.500 -0.108 0.000 2.237 17 R HA -0.104 4.236 4.340 -0.000 0.000 0.219 17 R C 1.234 177.431 176.300 -0.172 0.000 1.080 17 R CA 0.851 56.879 56.100 -0.120 0.000 0.995 17 R CB 0.243 30.492 30.300 -0.085 0.000 0.875 17 R HN 0.606 nan 8.270 nan 0.000 0.462 18 E N -0.090 119.926 120.200 -0.306 0.000 2.478 18 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 18 E C 0.415 176.638 176.600 -0.628 0.000 1.046 18 E CA 1.016 57.113 56.400 -0.505 0.000 0.870 18 E CB -0.036 29.241 29.700 -0.705 0.000 0.818 18 E HN 0.536 nan 8.360 nan 0.000 0.527 19 Y N 0.097 120.372 120.300 -0.043 0.000 2.563 19 Y HA 0.408 4.958 4.550 -0.000 0.000 0.250 19 Y C 0.706 176.590 175.900 -0.025 0.000 1.126 19 Y CA -0.539 57.547 58.100 -0.023 0.000 1.231 19 Y CB 1.048 39.503 38.460 -0.008 0.000 1.288 19 Y HN -0.137 nan 8.280 nan 0.000 0.537 20 I N 1.036 121.621 120.570 0.024 0.000 2.466 20 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 20 I C -0.409 175.696 176.117 -0.020 0.000 1.026 20 I CA -0.790 60.500 61.300 -0.015 0.000 1.078 20 I CB 1.964 39.849 38.000 -0.191 0.000 1.249 20 I HN -0.058 nan 8.210 nan 0.000 0.429 21 S N 2.779 118.489 115.700 0.017 0.000 2.634 21 S HA 0.818 5.288 4.470 -0.000 0.000 0.296 21 S C 0.473 175.081 174.600 0.014 0.000 1.104 21 S CA -0.133 58.071 58.200 0.006 0.000 0.920 21 S CB 1.890 65.099 63.200 0.014 0.000 1.111 21 S HN 1.268 nan 8.310 nan 0.000 0.493 22 G N 0.539 109.341 108.800 0.003 0.000 2.176 22 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.252 22 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.252 22 G C -0.158 174.739 174.900 -0.006 0.000 1.024 22 G CA 0.121 45.225 45.100 0.005 0.000 0.755 22 G HN 0.880 nan 8.290 nan 0.000 0.507 23 I N 1.196 121.752 120.570 -0.023 0.000 2.471 23 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 23 I C -1.327 174.758 176.117 -0.053 0.000 1.079 23 I CA -1.869 59.404 61.300 -0.045 0.000 1.398 23 I CB 0.676 38.639 38.000 -0.062 0.000 1.403 23 I HN -0.075 nan 8.210 nan 0.000 0.530 24 P HA 0.091 nan 4.420 nan 0.000 0.268 24 P C 0.204 177.439 177.300 -0.109 0.000 1.205 24 P CA -0.178 62.882 63.100 -0.066 0.000 0.771 24 P CB 0.530 32.196 31.700 -0.057 0.000 0.858 25 G N 1.842 110.607 108.800 -0.058 0.000 2.544 25 G HA2 0.165 4.125 3.960 -0.000 0.000 0.242 25 G HA3 0.165 4.125 3.960 -0.000 0.000 0.242 25 G C -0.369 174.479 174.900 -0.088 0.000 1.247 25 G CA -0.492 44.577 45.100 -0.052 0.000 0.840 25 G HN 0.534 nan 8.290 nan 0.000 0.578 26 K N 0.371 120.729 120.400 -0.070 0.000 2.237 26 K HA 0.180 4.500 4.320 -0.000 0.000 0.270 26 K C 0.764 177.493 176.600 0.215 0.000 1.015 26 K CA -0.308 55.975 56.287 -0.006 0.000 0.949 26 K CB 0.538 33.048 32.500 0.016 0.000 0.976 26 K HN 0.403 nan 8.250 nan 0.000 0.472 27 K N 3.039 123.723 120.400 0.474 0.000 2.404 27 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 27 K C -0.062 176.587 176.600 0.082 0.000 1.023 27 K CA 0.030 56.429 56.287 0.187 0.000 1.094 27 K CB 0.048 32.565 32.500 0.029 0.000 0.841 27 K HN 0.531 nan 8.250 nan 0.000 0.523 28 I N 1.514 122.136 120.570 0.086 0.000 2.436 28 I HA -0.030 4.140 4.170 -0.000 0.000 0.289 28 I C 1.369 177.505 176.117 0.032 0.000 1.083 28 I CA -0.350 60.938 61.300 -0.021 0.000 1.372 28 I CB 1.294 39.211 38.000 -0.139 0.000 1.408 28 I HN 0.124 nan 8.210 nan 0.000 0.516 29 A N 6.335 129.159 122.820 0.007 0.000 1.854 29 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 29 A C 0.789 178.429 177.584 0.094 0.000 1.192 29 A CA 1.226 53.295 52.037 0.054 0.000 0.611 29 A CB -0.021 19.006 19.000 0.045 0.000 0.832 29 A HN 0.796 nan 8.150 nan 0.000 0.442 30 Q N -4.016 115.812 119.800 0.046 0.000 2.501 30 Q HA 0.639 4.979 4.340 -0.000 0.000 0.288 30 Q C -0.724 175.277 176.000 0.001 0.000 1.051 30 Q CA -0.654 55.233 55.803 0.140 0.000 0.788 30 Q CB 1.389 30.210 28.738 0.139 0.000 1.469 30 Q HN 0.205 nan 8.270 nan 0.000 0.416 31 F N -0.639 119.338 119.950 0.045 0.000 2.637 31 F HA 0.217 4.744 4.527 -0.000 0.000 0.284 31 F C -0.002 175.866 175.800 0.114 0.000 1.105 31 F CA 0.125 58.134 58.000 0.016 0.000 1.356 31 F CB 1.000 39.994 39.000 -0.010 0.000 1.096 31 F HN 0.393 nan 8.300 nan 0.000 0.616 32 D N 1.362 121.948 120.400 0.310 0.000 2.303 32 D HA 0.466 5.106 4.640 -0.000 0.000 0.236 32 D C -0.255 176.184 176.300 0.233 0.000 1.068 32 D CA 0.216 54.375 54.000 0.265 0.000 0.830 32 D CB 1.934 42.870 40.800 0.227 0.000 1.109 32 D HN 0.047 nan 8.370 nan 0.000 0.496 33 M N 0.207 119.976 119.600 0.281 0.000 2.727 33 M HA 0.549 5.029 4.480 -0.000 0.000 0.300 33 M C 0.816 177.219 176.300 0.171 0.000 1.246 33 M CA -0.432 55.032 55.300 0.273 0.000 0.835 33 M CB 2.395 35.256 32.600 0.435 0.000 1.755 33 M HN 0.561 nan 8.290 nan 0.000 0.473 34 G N 0.940 109.736 108.800 -0.006 0.000 2.528 34 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.262 34 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.262 34 G C -0.497 174.249 174.900 -0.257 0.000 1.200 34 G CA -0.504 44.297 45.100 -0.498 0.000 0.951 34 G HN 0.746 nan 8.290 nan 0.000 0.566 35 N N 2.802 121.342 118.700 -0.267 0.000 2.895 35 N HA 0.123 4.863 4.740 -0.000 0.000 0.277 35 N C 1.302 176.813 175.510 0.002 0.000 1.185 35 N CA 0.637 53.639 53.050 -0.081 0.000 1.106 35 N CB 0.060 38.537 38.487 -0.016 0.000 1.422 35 N HN 0.637 nan 8.380 nan 0.000 0.521 36 N N -0.268 118.442 118.700 0.017 0.000 2.521 36 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 36 N C 1.593 177.124 175.510 0.036 0.000 1.146 36 N CA 0.292 53.372 53.050 0.049 0.000 0.893 36 N CB 0.006 38.536 38.487 0.073 0.000 0.975 36 N HN 0.280 nan 8.380 nan 0.000 0.451 37 G N -0.616 108.197 108.800 0.023 0.000 2.430 37 G HA2 0.160 4.120 3.960 -0.000 0.000 0.216 37 G HA3 0.160 4.120 3.960 -0.000 0.000 0.216 37 G C 0.506 175.414 174.900 0.013 0.000 1.146 37 G CA 0.414 45.523 45.100 0.015 0.000 0.793 37 G HN 0.595 nan 8.290 nan 0.000 0.537 38 A N -0.245 122.590 122.820 0.024 0.000 2.286 38 A HA 0.712 5.032 4.320 -0.000 0.000 0.286 38 A C 0.590 178.187 177.584 0.022 0.000 1.097 38 A CA 0.190 52.241 52.037 0.023 0.000 0.821 38 A CB 0.830 19.858 19.000 0.047 0.000 1.076 38 A HN 0.562 nan 8.150 nan 0.000 0.490 39 G N -0.367 108.427 108.800 -0.011 0.000 2.434 39 G HA2 0.546 4.506 3.960 -0.000 0.000 0.330 39 G HA3 0.546 4.506 3.960 -0.000 0.000 0.330 39 G C -2.745 172.108 174.900 -0.078 0.000 1.155 39 G CA -1.668 43.396 45.100 -0.060 0.000 0.917 39 G HN 0.439 nan 8.290 nan 0.000 0.493 40 P HA 0.053 nan 4.420 nan 0.000 0.229 40 P C 0.610 177.843 177.300 -0.111 0.000 1.485 40 P CA 0.563 63.420 63.100 -0.405 0.000 1.217 40 P CB -0.311 30.833 31.700 -0.926 0.000 1.852 41 T N -2.005 112.560 114.554 0.018 0.000 3.258 41 T HA 0.243 4.593 4.350 -0.000 0.000 0.259 41 T C -0.013 174.626 174.700 -0.101 0.000 0.963 41 T CA -0.490 61.573 62.100 -0.062 0.000 0.919 41 T CB -0.687 68.100 68.868 -0.137 0.000 1.110 41 T HN -0.016 nan 8.240 nan 0.000 0.550 42 Y N 1.053 121.376 120.300 0.039 0.000 2.419 42 Y HA 0.462 5.012 4.550 -0.000 0.000 0.328 42 Y C -1.378 174.607 175.900 0.142 0.000 1.162 42 Y CA -2.410 55.764 58.100 0.124 0.000 1.174 42 Y CB 1.118 39.719 38.460 0.236 0.000 1.228 42 Y HN 0.010 nan 8.280 nan 0.000 0.473 43 P HA -0.045 nan 4.420 nan 0.000 0.214 43 P C -0.451 176.968 177.300 0.199 0.000 1.162 43 P CA 1.227 64.431 63.100 0.173 0.000 0.879 43 P CB 0.207 31.980 31.700 0.121 0.000 0.786 44 A N -0.286 122.664 122.820 0.217 0.000 2.303 44 A HA 0.499 4.819 4.320 -0.000 0.000 0.317 44 A C -0.390 177.304 177.584 0.183 0.000 1.149 44 A CA -0.264 51.869 52.037 0.160 0.000 0.822 44 A CB 0.483 19.536 19.000 0.089 0.000 1.131 44 A HN 0.100 nan 8.150 nan 0.000 0.493 45 Q N 2.145 121.997 119.800 0.086 0.000 2.444 45 Q HA 0.514 4.854 4.340 -0.000 0.000 0.251 45 Q C -1.869 174.067 176.000 -0.106 0.000 0.939 45 Q CA -0.319 55.434 55.803 -0.083 0.000 0.740 45 Q CB 1.408 30.181 28.738 0.059 0.000 1.308 45 Q HN 0.575 nan 8.270 nan 0.000 0.461 46 V N 2.518 122.367 119.914 -0.108 0.000 2.834 46 V HA 0.565 4.685 4.120 -0.000 0.000 0.313 46 V C -0.233 176.072 176.094 0.352 0.000 1.060 46 V CA -0.474 61.891 62.300 0.108 0.000 0.989 46 V CB 1.823 33.697 31.823 0.084 0.000 1.041 46 V HN 0.762 nan 8.190 nan 0.000 0.459 47 E N 1.726 122.123 120.200 0.329 0.000 2.367 47 E HA 0.573 4.923 4.350 -0.000 0.000 0.273 47 E C -1.640 174.681 176.600 -0.464 0.000 0.903 47 E CA -0.982 55.347 56.400 -0.117 0.000 0.764 47 E CB 2.779 32.329 29.700 -0.251 0.000 1.252 47 E HN 0.404 nan 8.360 nan 0.000 0.446 48 L N 2.139 122.843 121.223 -0.865 0.000 2.265 48 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 48 L C -1.377 175.332 176.870 -0.268 0.000 1.033 48 L CA -0.626 53.810 54.840 -0.673 0.000 0.814 48 L CB 1.404 42.896 42.059 -0.944 0.000 1.203 48 L HN 0.384 nan 8.230 nan 0.000 0.423 49 V N 6.104 125.936 119.914 -0.138 0.000 2.347 49 V HA 0.345 4.465 4.120 -0.000 0.000 0.280 49 V C 0.191 176.253 176.094 -0.053 0.000 1.021 49 V CA -0.853 61.417 62.300 -0.050 0.000 0.847 49 V CB 1.499 33.323 31.823 0.001 0.000 0.990 49 V HN 0.480 nan 8.190 nan 0.000 0.444 50 V N 4.888 124.767 119.914 -0.057 0.000 2.655 50 V HA 0.077 4.197 4.120 -0.000 0.000 0.300 50 V C 1.230 177.306 176.094 -0.030 0.000 1.044 50 V CA 0.302 62.571 62.300 -0.052 0.000 1.095 50 V CB 0.991 32.777 31.823 -0.063 0.000 0.952 50 V HN 0.979 nan 8.190 nan 0.000 0.485 51 E N 3.345 123.530 120.200 -0.026 0.000 2.474 51 E HA 0.184 4.534 4.350 -0.000 0.000 0.195 51 E C -0.272 176.318 176.600 -0.018 0.000 1.039 51 E CA 0.118 56.509 56.400 -0.015 0.000 0.881 51 E CB 0.434 30.128 29.700 -0.011 0.000 0.970 51 E HN 0.596 nan 8.360 nan 0.000 0.486 52 K N 0.897 121.278 120.400 -0.032 0.000 2.542 52 K HA 0.337 4.657 4.320 -0.000 0.000 0.259 52 K C -2.996 173.557 176.600 -0.080 0.000 0.932 52 K CA -2.167 54.093 56.287 -0.044 0.000 0.820 52 K CB 2.267 34.744 32.500 -0.038 0.000 1.345 52 K HN -0.239 nan 8.250 nan 0.000 0.432 53 P HA 0.031 nan 4.420 nan 0.000 0.267 53 P C -0.894 176.298 177.300 -0.181 0.000 1.209 53 P CA -0.335 62.611 63.100 -0.257 0.000 0.763 53 P CB 0.654 32.088 31.700 -0.442 0.000 0.816 54 V N 0.815 120.636 119.914 -0.155 0.000 3.226 54 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 54 V C -1.208 174.848 176.094 -0.062 0.000 1.336 54 V CA -1.024 61.223 62.300 -0.088 0.000 1.066 54 V CB 2.017 33.808 31.823 -0.054 0.000 1.087 54 V HN 0.259 nan 8.190 nan 0.000 0.451 55 Q N 0.903 120.696 119.800 -0.012 0.000 2.316 55 Q HA 0.700 5.040 4.340 -0.000 0.000 0.264 55 Q C -1.368 174.652 176.000 0.035 0.000 0.987 55 Q CA -0.486 55.336 55.803 0.032 0.000 0.852 55 Q CB 2.761 31.556 28.738 0.095 0.000 1.287 55 Q HN 0.712 nan 8.270 nan 0.000 0.448 56 I N 3.247 123.832 120.570 0.025 0.000 2.420 56 I HA 0.307 4.477 4.170 -0.000 0.000 0.282 56 I C -0.003 176.127 176.117 0.022 0.000 1.019 56 I CA -0.625 60.679 61.300 0.007 0.000 1.130 56 I CB 1.093 39.071 38.000 -0.036 0.000 1.262 56 I HN 0.366 nan 8.210 nan 0.000 0.454 57 R N 4.687 125.207 120.500 0.032 0.000 2.623 57 R HA 0.018 4.358 4.340 -0.000 0.000 0.271 57 R C 1.486 177.813 176.300 0.046 0.000 1.043 57 R CA -0.269 55.863 56.100 0.053 0.000 1.083 57 R CB 0.407 30.713 30.300 0.010 0.000 0.974 57 R HN 0.653 nan 8.270 nan 0.000 0.436 58 H N 3.276 122.309 119.070 -0.062 0.000 2.496 58 H HA -0.187 4.369 4.556 -0.000 0.000 0.296 58 H C 0.547 175.840 175.328 -0.057 0.000 1.107 58 H CA 1.885 57.893 56.048 -0.067 0.000 1.263 58 H CB -0.364 29.365 29.762 -0.055 0.000 1.369 58 H HN 0.606 nan 8.280 nan 0.000 0.541 59 N N 1.355 119.750 118.700 -0.508 0.000 2.007 59 N HA -0.145 4.595 4.740 -0.000 0.000 0.197 59 N C 2.250 177.656 175.510 -0.173 0.000 1.050 59 N CA 1.425 54.239 53.050 -0.394 0.000 0.856 59 N CB -0.249 38.076 38.487 -0.270 0.000 1.050 59 N HN 0.467 nan 8.380 nan 0.000 0.423 60 A N 1.538 124.296 122.820 -0.104 0.000 1.972 60 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 60 A C 2.157 179.718 177.584 -0.039 0.000 1.169 60 A CA 0.913 52.919 52.037 -0.051 0.000 0.635 60 A CB -0.367 18.616 19.000 -0.028 0.000 0.810 60 A HN 0.117 nan 8.150 nan 0.000 0.446 61 L N -0.222 120.961 121.223 -0.067 0.000 2.017 61 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 61 L C 2.507 179.350 176.870 -0.044 0.000 1.073 61 L CA 2.384 57.170 54.840 -0.090 0.000 0.745 61 L CB -1.567 40.395 42.059 -0.162 0.000 0.894 61 L HN 0.550 nan 8.230 nan 0.000 0.432 62 E N 0.076 120.236 120.200 -0.066 0.000 2.077 62 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 62 E C 2.150 178.749 176.600 -0.002 0.000 0.989 62 E CA 1.542 57.916 56.400 -0.043 0.000 0.800 62 E CB -0.072 29.594 29.700 -0.057 0.000 0.746 62 E HN 0.348 nan 8.360 nan 0.000 0.452 63 A N 0.553 123.367 122.820 -0.010 0.000 1.929 63 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 63 A C 2.402 180.009 177.584 0.040 0.000 1.176 63 A CA 1.766 53.807 52.037 0.006 0.000 0.628 63 A CB -0.873 18.120 19.000 -0.011 0.000 0.816 63 A HN 0.374 nan 8.150 nan 0.000 0.444 64 A N -0.298 122.565 122.820 0.072 0.000 1.855 64 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 64 A C 2.292 179.964 177.584 0.147 0.000 1.191 64 A CA 1.581 53.695 52.037 0.129 0.000 0.613 64 A CB -0.565 18.564 19.000 0.215 0.000 0.829 64 A HN 0.470 nan 8.150 nan 0.000 0.442 65 R N -0.160 120.489 120.500 0.247 0.000 2.080 65 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 65 R C 2.073 178.450 176.300 0.129 0.000 1.137 65 R CA 2.090 58.325 56.100 0.225 0.000 0.943 65 R CB -0.662 29.780 30.300 0.238 0.000 0.846 65 R HN 0.329 nan 8.270 nan 0.000 0.431 66 V N 1.221 121.187 119.914 0.087 0.000 2.255 66 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 66 V C 2.567 178.691 176.094 0.049 0.000 1.051 66 V CA 2.103 64.440 62.300 0.062 0.000 1.018 66 V CB -0.988 30.858 31.823 0.037 0.000 0.641 66 V HN 0.557 nan 8.190 nan 0.000 0.445 67 A N -0.486 122.358 122.820 0.040 0.000 2.032 67 A HA -0.138 4.182 4.320 -0.000 0.000 0.221 67 A C 2.301 179.899 177.584 0.024 0.000 1.165 67 A CA 2.340 54.392 52.037 0.026 0.000 0.645 67 A CB -0.582 18.425 19.000 0.011 0.000 0.807 67 A HN 0.622 nan 8.150 nan 0.000 0.453 68 A N -0.362 122.471 122.820 0.023 0.000 1.850 68 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 68 A C 2.066 179.559 177.584 -0.152 0.000 1.208 68 A CA 1.269 53.293 52.037 -0.022 0.000 0.609 68 A CB -0.605 18.440 19.000 0.075 0.000 0.860 68 A HN 0.613 nan 8.150 nan 0.000 0.448 69 N N -0.445 118.194 118.700 -0.100 0.000 2.142 69 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 69 N C 2.029 177.478 175.510 -0.102 0.000 1.023 69 N CA 1.011 53.956 53.050 -0.174 0.000 0.852 69 N CB -0.196 38.348 38.487 0.095 0.000 0.998 69 N HN 0.433 nan 8.380 nan 0.000 0.424 70 R N -0.332 120.159 120.500 -0.016 0.000 2.200 70 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 70 R C 1.768 178.052 176.300 -0.027 0.000 1.127 70 R CA 1.176 57.272 56.100 -0.006 0.000 0.989 70 R CB -0.257 30.057 30.300 0.023 0.000 0.869 70 R HN 0.411 nan 8.270 nan 0.000 0.459 71 Y N -0.433 119.774 120.300 -0.154 0.000 2.397 71 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 71 Y C 1.584 177.334 175.900 -0.250 0.000 1.115 71 Y CA 0.405 58.399 58.100 -0.177 0.000 1.208 71 Y CB 0.055 38.406 38.460 -0.182 0.000 1.046 71 Y HN -0.172 nan 8.280 nan 0.000 0.552 72 V N 1.532 121.177 119.914 -0.447 0.000 3.504 72 V HA -0.143 3.977 4.120 -0.000 0.000 0.273 72 V C 0.164 175.944 176.094 -0.523 0.000 1.228 72 V CA 1.054 62.953 62.300 -0.668 0.000 1.189 72 V CB -0.865 30.385 31.823 -0.955 0.000 0.881 72 V HN 0.359 nan 8.190 nan 0.000 0.529 73 Q N 0.352 119.901 119.800 -0.418 0.000 3.035 73 Q HA 0.265 4.605 4.340 -0.000 0.000 0.354 73 Q C 0.592 176.388 176.000 -0.340 0.000 1.247 73 Q CA 0.158 55.806 55.803 -0.259 0.000 1.068 73 Q CB 0.073 28.721 28.738 -0.149 0.000 1.424 73 Q HN 0.524 nan 8.270 nan 0.000 0.486 74 N N -1.973 116.472 118.700 -0.425 0.000 2.143 74 N HA 0.163 4.903 4.740 -0.000 0.000 0.222 74 N C 0.259 175.621 175.510 -0.247 0.000 1.264 74 N CA 0.180 52.992 53.050 -0.397 0.000 0.897 74 N CB 0.848 38.956 38.487 -0.631 0.000 1.092 74 N HN 0.031 nan 8.380 nan 0.000 0.516 75 S N -1.193 114.380 115.700 -0.211 0.000 2.589 75 S HA 0.526 4.996 4.470 -0.000 0.000 0.235 75 S C 0.187 174.774 174.600 -0.022 0.000 1.051 75 S CA 0.159 58.303 58.200 -0.094 0.000 0.978 75 S CB 1.298 64.460 63.200 -0.064 0.000 0.929 75 S HN 0.516 nan 8.310 nan 0.000 0.523 76 G N 0.933 109.710 108.800 -0.038 0.000 2.674 76 G HA2 0.210 4.170 3.960 -0.000 0.000 0.686 76 G HA3 0.210 4.170 3.960 -0.000 0.000 0.686 76 G C 0.466 175.387 174.900 0.034 0.000 1.195 76 G CA -0.408 44.689 45.100 -0.005 0.000 0.776 76 G HN 0.411 nan 8.290 nan 0.000 0.654 77 A N 0.479 123.309 122.820 0.016 0.000 2.032 77 A HA 0.325 4.645 4.320 -0.000 0.000 0.221 77 A C 2.203 179.804 177.584 0.027 0.000 1.165 77 A CA 2.847 54.900 52.037 0.026 0.000 0.645 77 A CB -0.168 18.839 19.000 0.011 0.000 0.807 77 A HN 2.528 nan 8.150 nan 0.000 0.453 78 A N -1.452 121.378 122.820 0.016 0.000 2.749 78 A HA 0.699 5.019 4.320 -0.000 0.000 0.299 78 A C 0.754 178.335 177.584 -0.005 0.000 1.105 78 A CA 0.428 52.461 52.037 -0.007 0.000 0.987 78 A CB -0.773 18.223 19.000 -0.006 0.000 1.180 78 A HN 0.980 nan 8.150 nan 0.000 0.528 79 A N 0.390 123.233 122.820 0.039 0.000 2.409 79 A HA 0.257 4.577 4.320 -0.000 0.000 0.246 79 A C 0.548 178.152 177.584 0.035 0.000 1.099 79 A CA -0.063 52.029 52.037 0.092 0.000 0.789 79 A CB -0.026 19.119 19.000 0.242 0.000 1.053 79 A HN 0.596 nan 8.150 nan 0.000 0.503 80 N N 0.328 119.106 118.700 0.129 0.000 2.918 80 N HA 0.441 5.181 4.740 -0.000 0.000 0.247 80 N C -1.460 174.252 175.510 0.336 0.000 1.117 80 N CA -0.132 53.022 53.050 0.173 0.000 1.005 80 N CB 0.006 38.596 38.487 0.173 0.000 1.297 80 N HN 0.591 nan 8.380 nan 0.000 0.513 81 Y N 0.036 120.424 120.300 0.147 0.000 2.702 81 Y HA 0.401 4.951 4.550 -0.000 0.000 0.336 81 Y C -2.124 173.739 175.900 -0.061 0.000 1.203 81 Y CA -1.367 56.680 58.100 -0.088 0.000 1.072 81 Y CB 0.703 39.089 38.460 -0.123 0.000 1.327 81 Y HN 0.098 nan 8.280 nan 0.000 0.456 82 K N 1.828 122.233 120.400 0.008 0.000 2.482 82 K HA 0.652 4.972 4.320 -0.000 0.000 0.251 82 K C -2.366 174.590 176.600 0.592 0.000 0.936 82 K CA -0.572 55.834 56.287 0.198 0.000 0.791 82 K CB 2.749 35.341 32.500 0.154 0.000 1.213 82 K HN 0.554 nan 8.250 nan 0.000 0.428 83 F N 2.574 122.756 119.950 0.387 0.000 2.458 83 F HA 0.512 5.039 4.527 -0.000 0.000 0.336 83 F C -0.645 175.381 175.800 0.376 0.000 1.114 83 F CA -0.992 57.223 58.000 0.359 0.000 0.987 83 F CB 1.652 40.844 39.000 0.320 0.000 1.130 83 F HN 0.518 nan 8.300 nan 0.000 0.458 84 R N 6.271 126.884 120.500 0.188 0.000 2.574 84 R HA 0.501 4.841 4.340 -0.000 0.000 0.288 84 R C -1.316 175.005 176.300 0.036 0.000 1.004 84 R CA -0.911 55.299 56.100 0.183 0.000 0.895 84 R CB 2.754 33.296 30.300 0.404 0.000 1.191 84 R HN 0.722 nan 8.270 nan 0.000 0.444 85 I N 4.599 125.164 120.570 -0.009 0.000 2.330 85 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 85 I C 1.038 177.151 176.117 -0.006 0.000 1.025 85 I CA -0.632 60.506 61.300 -0.270 0.000 1.197 85 I CB 0.563 38.218 38.000 -0.575 0.000 1.358 85 I HN 0.707 nan 8.210 nan 0.000 0.467 86 R N 5.215 125.729 120.500 0.022 0.000 2.275 86 R HA 0.167 4.507 4.340 -0.000 0.000 0.199 86 R C -0.214 176.252 176.300 0.278 0.000 0.989 86 R CA -0.055 56.169 56.100 0.207 0.000 1.016 86 R CB -0.253 30.143 30.300 0.160 0.000 0.918 86 R HN 0.397 nan 8.270 nan 0.000 0.473 87 K N 1.269 121.736 120.400 0.113 0.000 2.123 87 K HA 0.376 4.696 4.320 -0.000 0.000 0.259 87 K C -0.861 175.855 176.600 0.193 0.000 0.960 87 K CA -0.705 55.693 56.287 0.184 0.000 0.872 87 K CB 0.991 33.492 32.500 0.001 0.000 1.079 87 K HN -0.142 nan 8.250 nan 0.000 0.440 88 F N 2.136 122.068 119.950 -0.031 0.000 2.540 88 F HA 0.297 4.824 4.527 -0.000 0.000 0.317 88 F C -1.846 173.638 175.800 -0.526 0.000 1.104 88 F CA -2.470 55.352 58.000 -0.297 0.000 0.913 88 F CB 1.840 40.410 39.000 -0.716 0.000 1.170 88 F HN 0.271 nan 8.300 nan 0.000 0.450 89 P HA 0.094 nan 4.420 nan 0.000 0.268 89 P C 0.043 177.204 177.300 -0.232 0.000 1.485 89 P CA 0.480 63.490 63.100 -0.148 0.000 1.102 89 P CB -0.183 31.477 31.700 -0.066 0.000 1.501 90 F N 0.123 120.154 119.950 0.136 0.000 2.582 90 F HA 0.080 4.607 4.527 -0.000 0.000 0.290 90 F C 1.580 177.458 175.800 0.131 0.000 1.115 90 F CA -0.050 58.014 58.000 0.106 0.000 1.445 90 F CB -0.241 38.818 39.000 0.098 0.000 1.126 90 F HN 0.295 nan 8.300 nan 0.000 0.574 91 H N 1.411 120.605 119.070 0.207 0.000 3.089 91 H HA 0.247 4.803 4.556 -0.000 0.000 0.262 91 H C -0.322 175.076 175.328 0.116 0.000 1.160 91 H CA -0.564 55.583 56.048 0.165 0.000 1.482 91 H CB 0.053 29.907 29.762 0.154 0.000 1.511 91 H HN -0.237 nan 8.280 nan 0.000 0.483 92 V N 7.409 127.252 119.914 -0.118 0.000 2.585 92 V HA 0.011 4.131 4.120 -0.000 0.000 0.296 92 V C 0.731 176.779 176.094 -0.077 0.000 1.035 92 V CA 0.130 62.376 62.300 -0.090 0.000 1.084 92 V CB -0.028 31.726 31.823 -0.116 0.000 0.953 92 V HN 0.664 nan 8.190 nan 0.000 0.483 93 I N 3.470 123.993 120.570 -0.079 0.000 2.465 93 I HA 0.737 4.907 4.170 -0.000 0.000 0.291 93 I C -0.106 175.970 176.117 -0.068 0.000 1.014 93 I CA -1.001 60.244 61.300 -0.092 0.000 1.093 93 I CB 1.813 39.660 38.000 -0.256 0.000 1.267 93 I HN 0.547 nan 8.210 nan 0.000 0.431 94 R N 3.505 124.002 120.500 -0.005 0.000 2.810 94 R HA 0.767 5.107 4.340 -0.000 0.000 0.245 94 R C -0.851 175.516 176.300 0.111 0.000 1.168 94 R CA -0.951 55.135 56.100 -0.023 0.000 1.096 94 R CB 1.309 31.478 30.300 -0.218 0.000 1.259 94 R HN 0.769 nan 8.270 nan 0.000 0.518 95 E N 0.433 120.655 120.200 0.036 0.000 2.354 95 E HA 0.097 4.447 4.350 -0.000 0.000 0.283 95 E C -1.591 175.005 176.600 -0.008 0.000 0.938 95 E CA -0.688 55.751 56.400 0.064 0.000 0.777 95 E CB 1.650 31.431 29.700 0.135 0.000 1.222 95 E HN 0.528 nan 8.360 nan 0.000 0.423 96 N N 3.944 122.630 118.700 -0.023 0.000 3.034 96 N HA 0.113 4.853 4.740 -0.000 0.000 0.265 96 N C -0.865 174.644 175.510 -0.002 0.000 1.166 96 N CA -0.264 52.773 53.050 -0.021 0.000 1.081 96 N CB 0.198 38.667 38.487 -0.029 0.000 1.378 96 N HN 0.417 nan 8.380 nan 0.000 0.520 110 G N 1.836 110.642 108.800 0.011 0.000 3.409 110 G HA2 0.139 4.099 3.960 -0.000 0.000 0.168 110 G HA3 0.139 4.099 3.960 -0.000 0.000 0.168 110 G C 0.502 175.407 174.900 0.008 0.000 1.403 110 G CA -0.047 45.057 45.100 0.007 0.000 1.195 110 G HN 0.387 nan 8.290 nan 0.000 0.751 111 M N 1.487 121.091 119.600 0.008 0.000 2.431 111 M HA 0.357 4.837 4.480 -0.000 0.000 0.237 111 M C 0.970 177.280 176.300 0.017 0.000 1.130 111 M CA -0.221 55.085 55.300 0.010 0.000 1.002 111 M CB -0.376 32.227 32.600 0.006 0.000 1.524 111 M HN 0.310 nan 8.290 nan 0.000 0.482 112 R N 0.827 121.338 120.500 0.017 0.000 2.490 112 R HA 0.405 4.745 4.340 -0.000 0.000 0.280 112 R C 0.436 176.755 176.300 0.031 0.000 1.077 112 R CA 0.616 56.728 56.100 0.021 0.000 1.065 112 R CB 0.557 30.867 30.300 0.017 0.000 1.003 112 R HN 0.267 nan 8.270 nan 0.000 0.470 113 A N 4.626 127.468 122.820 0.038 0.000 2.364 113 A HA -0.114 4.206 4.320 -0.000 0.000 0.288 113 A C -1.425 176.205 177.584 0.076 0.000 1.433 113 A CA 0.574 52.645 52.037 0.056 0.000 0.757 113 A CB -1.075 17.954 19.000 0.048 0.000 1.098 113 A HN 0.867 nan 8.150 nan 0.000 0.380 114 P HA 0.052 nan 4.420 nan 0.000 0.249 114 P C 0.350 177.699 177.300 0.081 0.000 1.229 114 P CA -0.013 63.125 63.100 0.063 0.000 0.788 114 P CB -0.059 31.663 31.700 0.036 0.000 1.072 115 F N 2.546 122.490 119.950 -0.010 0.000 2.546 115 F HA 0.270 4.797 4.527 -0.000 0.000 0.388 115 F C 1.320 177.120 175.800 -0.001 0.000 1.051 115 F CA 0.020 58.009 58.000 -0.018 0.000 1.130 115 F CB -0.067 38.923 39.000 -0.016 0.000 1.044 115 F HN -0.072 nan 8.300 nan 0.000 0.553 116 G N 5.788 114.365 108.800 -0.373 0.000 2.590 116 G HA2 0.184 4.144 3.960 -0.000 0.000 0.276 116 G HA3 0.184 4.144 3.960 -0.000 0.000 0.276 116 G C -0.878 173.934 174.900 -0.147 0.000 1.337 116 G CA -0.633 44.340 45.100 -0.212 0.000 1.030 116 G HN 0.808 nan 8.290 nan 0.000 0.534 117 K N -0.304 120.066 120.400 -0.051 0.000 2.270 117 K HA 0.487 4.807 4.320 -0.000 0.000 0.255 117 K C -3.061 173.545 176.600 0.011 0.000 0.936 117 K CA -1.907 54.390 56.287 0.017 0.000 0.809 117 K CB 2.453 34.976 32.500 0.038 0.000 1.131 117 K HN 0.053 nan 8.250 nan 0.000 0.427 118 P HA -0.146 nan 4.420 nan 0.000 0.260 118 P C 0.368 177.667 177.300 -0.001 0.000 1.172 118 P CA -0.125 62.992 63.100 0.028 0.000 0.760 118 P CB 0.604 32.331 31.700 0.045 0.000 0.773 119 V N 1.342 121.237 119.914 -0.031 0.000 3.562 119 V HA 0.623 4.743 4.120 -0.000 0.000 0.270 119 V C 0.620 176.673 176.094 -0.068 0.000 1.418 119 V CA 0.830 63.108 62.300 -0.036 0.000 1.033 119 V CB 0.176 31.986 31.823 -0.022 0.000 0.820 119 V HN 0.617 nan 8.190 nan 0.000 0.441 120 G N 0.363 109.093 108.800 -0.117 0.000 2.427 120 G HA2 0.576 4.536 3.960 -0.000 0.000 0.306 120 G HA3 0.576 4.536 3.960 -0.000 0.000 0.306 120 G C -0.921 173.878 174.900 -0.169 0.000 1.280 120 G CA 0.233 45.258 45.100 -0.126 0.000 0.837 120 G HN 0.802 nan 8.290 nan 0.000 0.482 121 T N -2.761 111.683 114.554 -0.184 0.000 2.916 121 T HA 0.924 5.274 4.350 -0.000 0.000 0.305 121 T C -0.396 174.300 174.700 -0.007 0.000 1.119 121 T CA 0.087 62.109 62.100 -0.130 0.000 1.008 121 T CB 1.786 70.528 68.868 -0.209 0.000 1.129 121 T HN 2.214 nan 8.240 nan 0.000 0.480 122 A N 0.962 123.811 122.820 0.048 0.000 2.566 122 A HA 0.986 5.306 4.320 -0.000 0.000 0.292 122 A C -0.703 176.946 177.584 0.108 0.000 1.112 122 A CA -0.836 51.253 52.037 0.086 0.000 0.707 122 A CB 1.348 20.410 19.000 0.103 0.000 1.302 122 A HN 1.678 nan 8.150 nan 0.000 0.409 123 A N 0.849 123.710 122.820 0.068 0.000 2.288 123 A HA 0.683 5.003 4.320 -0.000 0.000 0.320 123 A C -0.077 177.545 177.584 0.064 0.000 1.217 123 A CA -0.581 51.498 52.037 0.070 0.000 0.840 123 A CB 0.458 19.464 19.000 0.010 0.000 1.179 123 A HN 0.706 nan 8.150 nan 0.000 0.504 124 R N 1.770 122.323 120.500 0.088 0.000 2.210 124 R HA 0.435 4.775 4.340 -0.000 0.000 0.338 124 R C -1.108 175.218 176.300 0.045 0.000 1.062 124 R CA -0.124 55.996 56.100 0.033 0.000 0.902 124 R CB 0.950 31.259 30.300 0.015 0.000 1.050 124 R HN 0.480 nan 8.270 nan 0.000 0.461 125 V N 3.802 123.705 119.914 -0.019 0.000 2.495 125 V HA 0.196 4.316 4.120 -0.000 0.000 0.298 125 V C -0.337 175.718 176.094 -0.065 0.000 1.031 125 V CA -0.909 61.384 62.300 -0.012 0.000 0.871 125 V CB 1.549 33.341 31.823 -0.052 0.000 0.988 125 V HN 0.707 nan 8.190 nan 0.000 0.432 126 H N 1.985 121.032 119.070 -0.038 0.000 2.487 126 H HA 0.523 5.079 4.556 -0.000 0.000 0.333 126 H C 0.883 176.190 175.328 -0.035 0.000 1.114 126 H CA 0.781 56.809 56.048 -0.032 0.000 1.310 126 H CB 1.375 31.120 29.762 -0.029 0.000 1.462 126 H HN 0.906 nan 8.280 nan 0.000 0.516 127 G N 1.372 110.184 108.800 0.020 0.000 2.187 127 G HA2 0.244 4.204 3.960 -0.000 0.000 0.239 127 G HA3 0.244 4.204 3.960 -0.000 0.000 0.239 127 G C 0.706 175.628 174.900 0.036 0.000 1.200 127 G CA 0.424 45.531 45.100 0.013 0.000 0.888 127 G HN 1.078 nan 8.290 nan 0.000 0.482 128 A N 1.849 124.679 122.820 0.017 0.000 3.469 128 A HA -0.183 4.137 4.320 -0.000 0.000 0.244 128 A C 0.825 178.421 177.584 0.020 0.000 1.181 128 A CA 0.840 52.892 52.037 0.024 0.000 1.418 128 A CB -2.162 16.857 19.000 0.032 0.000 1.060 128 A HN 0.780 nan 8.150 nan 0.000 0.897 129 N N 0.924 119.617 118.700 -0.012 0.000 2.483 129 N HA 0.457 5.197 4.740 -0.000 0.000 0.269 129 N C -0.224 175.237 175.510 -0.082 0.000 1.209 129 N CA -0.057 52.935 53.050 -0.096 0.000 0.969 129 N CB 0.217 38.641 38.487 -0.105 0.000 1.173 129 N HN 0.699 nan 8.380 nan 0.000 0.475 130 H N 0.383 119.422 119.070 -0.053 0.000 2.467 130 H HA 0.220 4.776 4.556 -0.000 0.000 0.326 130 H C 0.563 175.802 175.328 -0.148 0.000 1.094 130 H CA -0.553 55.429 56.048 -0.111 0.000 1.253 130 H CB 1.770 31.471 29.762 -0.102 0.000 1.439 130 H HN 0.587 nan 8.280 nan 0.000 0.479 131 I N 1.699 122.180 120.570 -0.149 0.000 3.035 131 I HA 0.150 4.320 4.170 -0.000 0.000 0.271 131 I C -0.540 175.277 176.117 -0.499 0.000 1.190 131 I CA 0.253 61.349 61.300 -0.341 0.000 1.472 131 I CB 0.407 38.142 38.000 -0.441 0.000 1.116 131 I HN 0.275 nan 8.210 nan 0.000 0.443 132 F N 1.639 121.393 119.950 -0.327 0.000 2.551 132 F HA 0.531 5.058 4.527 -0.000 0.000 0.316 132 F C -0.466 175.115 175.800 -0.365 0.000 1.089 132 F CA -0.963 56.771 58.000 -0.444 0.000 0.915 132 F CB 2.018 40.608 39.000 -0.683 0.000 1.186 132 F HN -0.290 nan 8.300 nan 0.000 0.456 133 I N 2.843 123.440 120.570 0.045 0.000 2.548 133 I HA 0.530 4.700 4.170 -0.000 0.000 0.287 133 I C -0.558 175.492 176.117 -0.112 0.000 1.103 133 I CA -0.614 60.625 61.300 -0.103 0.000 1.049 133 I CB 1.219 38.987 38.000 -0.387 0.000 1.232 133 I HN 0.626 nan 8.210 nan 0.000 0.429 134 A N 6.492 129.321 122.820 0.015 0.000 2.350 134 A HA 0.914 5.234 4.320 -0.000 0.000 0.318 134 A C -1.731 175.554 177.584 -0.499 0.000 1.132 134 A CA -0.541 51.512 52.037 0.026 0.000 0.811 134 A CB 1.830 20.871 19.000 0.069 0.000 1.313 134 A HN 0.673 nan 8.150 nan 0.000 0.454 135 W N 0.938 122.219 121.300 -0.031 0.000 2.715 135 W HA 0.566 5.226 4.660 -0.000 0.000 0.331 135 W C -0.994 175.263 176.519 -0.436 0.000 1.031 135 W CA -0.463 56.733 57.345 -0.247 0.000 1.237 135 W CB 1.772 30.992 29.460 -0.400 0.000 1.378 135 W HN 0.637 nan 8.180 nan 0.000 0.454 136 V N 4.406 124.327 119.914 0.012 0.000 3.159 136 V HA 0.488 4.608 4.120 -0.000 0.000 0.308 136 V C -0.454 175.821 176.094 0.302 0.000 1.190 136 V CA -0.857 61.512 62.300 0.115 0.000 1.037 136 V CB 2.335 34.144 31.823 -0.024 0.000 1.060 136 V HN 0.501 nan 8.190 nan 0.000 0.437 137 N N 2.917 121.795 118.700 0.296 0.000 2.458 137 N HA 0.425 5.165 4.740 -0.000 0.000 0.271 137 N C -2.701 172.873 175.510 0.107 0.000 1.210 137 N CA -1.476 51.697 53.050 0.204 0.000 0.978 137 N CB 0.661 39.240 38.487 0.155 0.000 1.206 137 N HN 0.427 nan 8.380 nan 0.000 0.536 138 P HA -0.015 nan 4.420 nan 0.000 0.221 138 P C -0.693 176.619 177.300 0.020 0.000 1.287 138 P CA 1.085 64.208 63.100 0.039 0.000 1.317 138 P CB -0.379 31.341 31.700 0.033 0.000 1.721 139 D N 1.486 121.890 120.400 0.006 0.000 3.602 139 D HA 0.138 4.778 4.640 -0.000 0.000 0.275 139 D C -2.653 173.606 176.300 -0.068 0.000 1.348 139 D CA -1.243 52.744 54.000 -0.022 0.000 0.768 139 D CB -0.036 40.761 40.800 -0.005 0.000 1.373 139 D HN 0.022 nan 8.370 nan 0.000 0.683 140 P HA 0.256 nan 4.420 nan 0.000 0.256 140 P C 0.145 177.367 177.300 -0.130 0.000 1.688 140 P CA -0.090 62.936 63.100 -0.124 0.000 1.162 140 P CB 0.323 31.970 31.700 -0.089 0.000 1.870 141 N N 0.771 119.369 118.700 -0.171 0.000 2.322 141 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 141 N C 1.631 177.036 175.510 -0.175 0.000 1.088 141 N CA 0.298 53.277 53.050 -0.118 0.000 0.885 141 N CB 0.229 38.614 38.487 -0.171 0.000 1.013 141 N HN 0.155 nan 8.380 nan 0.000 0.472 142 V N 1.228 120.918 119.914 -0.373 0.000 2.407 142 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 142 V C 1.851 177.550 176.094 -0.658 0.000 1.055 142 V CA 1.808 63.703 62.300 -0.675 0.000 1.049 142 V CB -0.241 31.091 31.823 -0.818 0.000 0.662 142 V HN 0.150 nan 8.190 nan 0.000 0.455 143 E N -0.444 119.534 120.200 -0.370 0.000 2.209 143 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 143 E C 2.089 178.620 176.600 -0.116 0.000 0.993 143 E CA 1.566 57.863 56.400 -0.172 0.000 0.819 143 E CB 0.006 29.656 29.700 -0.083 0.000 0.745 143 E HN 0.779 nan 8.360 nan 0.000 0.477 144 E N -0.172 119.931 120.200 -0.163 0.000 2.170 144 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 144 E C 1.618 178.033 176.600 -0.309 0.000 0.981 144 E CA 0.894 57.173 56.400 -0.201 0.000 0.830 144 E CB -0.044 29.546 29.700 -0.184 0.000 0.775 144 E HN 0.214 nan 8.360 nan 0.000 0.470 145 A N -0.113 122.540 122.820 -0.278 0.000 2.121 145 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 145 A C 1.334 178.888 177.584 -0.050 0.000 1.154 145 A CA 1.018 52.907 52.037 -0.247 0.000 0.679 145 A CB -0.682 18.064 19.000 -0.424 0.000 0.795 145 A HN 0.408 nan 8.150 nan 0.000 0.458 146 W N -0.746 120.469 121.300 -0.143 0.000 2.762 146 W HA 0.236 4.896 4.660 -0.000 0.000 0.265 146 W C 2.167 178.634 176.519 -0.087 0.000 1.263 146 W CA -0.103 57.185 57.345 -0.095 0.000 1.411 146 W CB -0.478 28.956 29.460 -0.043 0.000 1.065 146 W HN 0.347 nan 8.180 nan 0.000 0.609 147 R N 1.080 121.643 120.500 0.104 0.000 2.120 147 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 147 R C 1.920 178.211 176.300 -0.015 0.000 1.123 147 R CA 1.165 57.278 56.100 0.021 0.000 0.975 147 R CB 0.002 30.275 30.300 -0.044 0.000 0.866 147 R HN 0.127 nan 8.270 nan 0.000 0.446 148 R N -0.691 119.778 120.500 -0.052 0.000 2.161 148 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 148 R C 2.197 178.498 176.300 0.001 0.000 1.055 148 R CA 0.828 56.888 56.100 -0.066 0.000 0.996 148 R CB -0.039 30.169 30.300 -0.152 0.000 0.901 148 R HN 0.150 nan 8.270 nan 0.000 0.456 149 A N 2.617 125.473 122.820 0.060 0.000 1.872 149 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 149 A C 1.961 179.587 177.584 0.070 0.000 1.187 149 A CA 1.308 53.389 52.037 0.073 0.000 0.614 149 A CB -0.261 18.780 19.000 0.067 0.000 0.826 149 A HN 0.170 nan 8.150 nan 0.000 0.442 150 K N -0.911 119.519 120.400 0.050 0.000 2.555 150 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 150 K C 1.286 177.896 176.600 0.016 0.000 1.032 150 K CA 1.019 57.322 56.287 0.026 0.000 1.004 150 K CB -0.229 32.275 32.500 0.006 0.000 0.804 150 K HN 0.329 nan 8.250 nan 0.000 0.496 151 M N 1.317 120.926 119.600 0.015 0.000 2.388 151 M HA 0.054 4.534 4.480 -0.000 0.000 0.265 151 M C 0.807 177.110 176.300 0.004 0.000 1.088 151 M CA 1.420 56.721 55.300 0.002 0.000 1.134 151 M CB 0.278 32.873 32.600 -0.009 0.000 1.384 151 M HN 0.021 nan 8.290 nan 0.000 0.447 152 K N -0.098 120.311 120.400 0.015 0.000 2.514 152 K HA 0.304 4.624 4.320 -0.000 0.000 0.207 152 K C -0.878 175.731 176.600 0.015 0.000 1.035 152 K CA -0.182 56.113 56.287 0.014 0.000 1.113 152 K CB 0.596 33.106 32.500 0.017 0.000 0.846 152 K HN 0.179 nan 8.250 nan 0.000 0.491 153 V N -3.462 116.459 119.914 0.013 0.000 2.709 153 V HA 0.264 4.384 4.120 -0.000 0.000 0.308 153 V C 1.187 177.278 176.094 -0.004 0.000 1.062 153 V CA -0.901 61.400 62.300 0.003 0.000 0.901 153 V CB 1.606 33.430 31.823 0.001 0.000 1.003 153 V HN -0.007 nan 8.190 nan 0.000 0.425 154 T N 2.619 117.170 114.554 -0.006 0.000 2.620 154 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 154 T C -0.624 174.069 174.700 -0.012 0.000 1.044 154 T CA 2.578 64.674 62.100 -0.007 0.000 1.161 154 T CB -1.331 67.534 68.868 -0.004 0.000 0.862 154 T HN 0.883 nan 8.240 nan 0.000 0.438 155 P HA 0.217 nan 4.420 nan 0.000 0.273 155 P C -0.521 176.768 177.300 -0.018 0.000 1.250 155 P CA 0.064 63.151 63.100 -0.022 0.000 0.793 155 P CB 0.443 32.124 31.700 -0.032 0.000 1.011 156 T N 1.005 115.549 114.554 -0.017 0.000 2.904 156 T HA 0.499 4.849 4.350 -0.000 0.000 0.290 156 T C 0.475 175.165 174.700 -0.017 0.000 1.018 156 T CA -0.050 62.042 62.100 -0.013 0.000 1.075 156 T CB 0.159 69.021 68.868 -0.010 0.000 0.986 156 T HN 0.245 nan 8.240 nan 0.000 0.523 157 I N 1.949 122.511 120.570 -0.014 0.000 3.074 157 I HA 0.414 4.584 4.170 -0.000 0.000 0.310 157 I C -0.479 175.631 176.117 -0.011 0.000 1.153 157 I CA -1.126 60.161 61.300 -0.022 0.000 0.993 157 I CB 2.373 40.352 38.000 -0.036 0.000 1.237 157 I HN 0.425 nan 8.210 nan 0.000 0.443 158 N N 4.017 122.707 118.700 -0.016 0.000 2.407 158 N HA 0.448 5.188 4.740 -0.000 0.000 0.277 158 N C -1.229 174.283 175.510 0.003 0.000 0.995 158 N CA -0.386 52.665 53.050 0.001 0.000 0.903 158 N CB 1.416 39.906 38.487 0.004 0.000 1.218 158 N HN 0.466 nan 8.380 nan 0.000 0.487 159 I N 2.520 123.116 120.570 0.043 0.000 2.281 159 I HA 0.092 4.262 4.170 -0.000 0.000 0.293 159 I C 0.240 176.417 176.117 0.099 0.000 1.085 159 I CA -0.322 61.043 61.300 0.108 0.000 1.257 159 I CB 0.424 38.536 38.000 0.187 0.000 1.430 159 I HN 0.315 nan 8.210 nan 0.000 0.489 160 D N 5.262 125.710 120.400 0.081 0.000 2.217 160 D HA 0.197 4.837 4.640 -0.000 0.000 0.243 160 D C -0.668 175.677 176.300 0.076 0.000 1.054 160 D CA -0.079 53.957 54.000 0.060 0.000 0.838 160 D CB 1.980 42.794 40.800 0.023 0.000 1.162 160 D HN 0.333 nan 8.370 nan 0.000 0.472 161 S N 2.324 118.059 115.700 0.059 0.000 2.489 161 S HA 0.500 4.970 4.470 -0.000 0.000 0.291 161 S C 0.413 175.033 174.600 0.033 0.000 1.151 161 S CA -0.423 57.806 58.200 0.047 0.000 1.082 161 S CB 1.225 64.450 63.200 0.041 0.000 1.019 161 S HN 0.443 nan 8.310 nan 0.000 0.492 162 S N 4.283 120.000 115.700 0.028 0.000 2.967 162 S HA 0.365 4.835 4.470 -0.000 0.000 0.167 162 S C -2.376 172.262 174.600 0.063 0.000 0.696 162 S CA -0.319 57.904 58.200 0.039 0.000 0.874 162 S CB -1.212 62.005 63.200 0.029 0.000 0.718 162 S HN 0.591 nan 8.310 nan 0.000 0.634 163 P HA 0.510 nan 4.420 nan 0.000 0.268 163 P C -1.404 175.950 177.300 0.089 0.000 1.282 163 P CA 0.477 63.637 63.100 0.101 0.000 0.880 163 P CB 0.449 32.236 31.700 0.145 0.000 0.971 164 A N 3.262 126.122 122.820 0.066 0.000 2.001 164 A HA 0.441 4.761 4.320 -0.000 0.000 0.259 164 A C 0.716 178.325 177.584 0.042 0.000 1.410 164 A CA -0.303 51.768 52.037 0.056 0.000 1.208 164 A CB -0.401 18.629 19.000 0.050 0.000 1.163 164 A HN 0.425 nan 8.150 nan 0.000 0.651 165 G N 0.334 109.159 108.800 0.041 0.000 3.496 165 G HA2 0.237 4.196 3.960 -0.000 0.000 0.273 165 G HA3 0.237 4.196 3.960 -0.000 0.000 0.273 165 G C 0.092 175.009 174.900 0.028 0.000 1.279 165 G CA -0.130 44.989 45.100 0.032 0.000 1.041 165 G HN 0.678 nan 8.290 nan 0.000 0.539 166 N N 1.055 119.772 118.700 0.029 0.000 3.271 166 N HA 0.444 5.184 4.740 -0.000 0.000 0.303 166 N C 0.549 176.071 175.510 0.020 0.000 1.415 166 N CA -0.477 52.588 53.050 0.025 0.000 1.159 166 N CB 1.110 39.614 38.487 0.029 0.000 1.432 166 N HN 0.279 nan 8.380 nan 0.000 0.521 167 A N 0.000 122.831 122.820 0.018 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.045 52.037 0.014 0.000 0.836 167 A CB 0.000 19.009 19.000 0.015 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486