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 2h8d_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGFGNLYN DATA SEQUENCE AEAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.857 176.094 -0.396 0.000 1.182 1 V CA 0.000 62.062 62.300 -0.397 0.000 1.235 1 V CB 0.000 31.431 31.823 -0.654 0.000 1.184 2 E N 5.455 125.396 120.200 -0.432 0.000 2.316 2 E HA 0.277 4.620 4.350 -0.012 0.000 0.254 2 E C -1.626 174.836 176.600 -0.229 0.000 0.902 2 E CA -0.659 55.587 56.400 -0.255 0.000 0.801 2 E CB 0.933 30.567 29.700 -0.109 0.000 1.270 2 E HN 0.635 nan 8.360 nan 0.000 0.414 3 W N 2.829 124.147 121.300 0.030 0.000 2.190 3 W HA 0.196 4.849 4.660 -0.013 0.000 0.330 3 W C 1.249 177.783 176.519 0.025 0.000 1.299 3 W CA -0.197 57.169 57.345 0.034 0.000 1.215 3 W CB 1.081 30.566 29.460 0.042 0.000 1.147 3 W HN 0.405 nan 8.180 nan 0.000 0.563 4 T N -1.368 113.365 114.554 0.298 0.000 2.899 4 T HA 0.122 4.465 4.350 -0.012 0.000 0.284 4 T C 0.729 175.525 174.700 0.160 0.000 1.004 4 T CA -0.610 61.594 62.100 0.174 0.000 1.043 4 T CB 1.311 70.251 68.868 0.120 0.000 1.013 4 T HN 0.386 nan 8.240 nan 0.000 0.518 5 D N 0.400 120.860 120.400 0.099 0.000 2.104 5 D HA -0.087 4.546 4.640 -0.012 0.000 0.194 5 D C 1.876 178.206 176.300 0.050 0.000 0.994 5 D CA 1.184 55.222 54.000 0.063 0.000 0.830 5 D CB -0.187 40.639 40.800 0.043 0.000 0.959 5 D HN 0.528 nan 8.370 nan 0.000 0.452 6 K N 1.216 121.648 120.400 0.054 0.000 2.063 6 K HA -0.141 4.171 4.320 -0.012 0.000 0.208 6 K C 1.844 178.476 176.600 0.055 0.000 1.048 6 K CA 1.264 57.577 56.287 0.043 0.000 0.928 6 K CB -0.324 32.201 32.500 0.042 0.000 0.713 6 K HN 0.210 nan 8.250 nan 0.000 0.442 7 E N -0.387 119.875 120.200 0.104 0.000 2.051 7 E HA -0.146 4.197 4.350 -0.012 0.000 0.192 7 E C 2.170 178.780 176.600 0.016 0.000 0.991 7 E CA 1.235 57.714 56.400 0.132 0.000 0.799 7 E CB -0.086 29.809 29.700 0.324 0.000 0.748 7 E HN 0.222 nan 8.360 nan 0.000 0.449 8 R N 0.328 120.814 120.500 -0.022 0.000 2.103 8 R HA -0.164 4.169 4.340 -0.012 0.000 0.242 8 R C 2.627 178.861 176.300 -0.110 0.000 1.142 8 R CA 1.483 57.490 56.100 -0.155 0.000 0.960 8 R CB -0.479 29.754 30.300 -0.112 0.000 0.858 8 R HN 0.048 nan 8.270 nan 0.000 0.439 9 S N 0.598 116.271 115.700 -0.045 0.000 2.359 9 S HA -0.131 4.332 4.470 -0.012 0.000 0.224 9 S C 1.942 176.526 174.600 -0.027 0.000 1.035 9 S CA 1.210 59.390 58.200 -0.033 0.000 1.018 9 S CB -0.153 63.042 63.200 -0.010 0.000 0.876 9 S HN 0.215 nan 8.310 nan 0.000 0.448 10 I N 1.555 122.120 120.570 -0.007 0.000 2.163 10 I HA -0.181 3.982 4.170 -0.012 0.000 0.243 10 I C 2.158 178.286 176.117 0.018 0.000 1.085 10 I CA 0.979 62.286 61.300 0.012 0.000 1.347 10 I CB -0.334 37.686 38.000 0.033 0.000 1.044 10 I HN 0.337 nan 8.210 nan 0.000 0.408 11 I N 0.141 120.704 120.570 -0.011 0.000 2.208 11 I HA -0.303 3.859 4.170 -0.012 0.000 0.245 11 I C 2.782 178.924 176.117 0.041 0.000 1.097 11 I CA 1.667 62.964 61.300 -0.005 0.000 1.363 11 I CB -1.439 36.382 38.000 -0.297 0.000 1.051 11 I HN 0.270 nan 8.210 nan 0.000 0.413 12 S N 0.403 116.066 115.700 -0.061 0.000 2.383 12 S HA -0.224 4.239 4.470 -0.012 0.000 0.227 12 S C 1.859 176.438 174.600 -0.035 0.000 1.026 12 S CA 1.787 59.956 58.200 -0.052 0.000 0.981 12 S CB -0.204 62.942 63.200 -0.090 0.000 0.818 12 S HN 0.442 nan 8.310 nan 0.000 0.472 13 D N 1.066 121.436 120.400 -0.049 0.000 2.078 13 D HA -0.067 4.566 4.640 -0.012 0.000 0.193 13 D C 1.895 178.131 176.300 -0.107 0.000 0.990 13 D CA 1.622 55.567 54.000 -0.092 0.000 0.827 13 D CB -0.535 40.261 40.800 -0.006 0.000 0.975 13 D HN 0.520 nan 8.370 nan 0.000 0.451 14 I N -0.487 120.060 120.570 -0.039 0.000 2.151 14 I HA -0.300 3.863 4.170 -0.012 0.000 0.243 14 I C 2.101 178.067 176.117 -0.252 0.000 1.080 14 I CA 1.006 62.219 61.300 -0.145 0.000 1.339 14 I CB -0.314 37.562 38.000 -0.206 0.000 1.039 14 I HN 0.010 nan 8.210 nan 0.000 0.409 15 F N -0.078 119.802 119.950 -0.116 0.000 2.325 15 F HA -0.124 4.395 4.527 -0.013 0.000 0.299 15 F C 2.734 178.488 175.800 -0.077 0.000 1.090 15 F CA 0.972 58.918 58.000 -0.090 0.000 1.392 15 F CB -0.377 38.585 39.000 -0.062 0.000 1.053 15 F HN -0.080 nan 8.300 nan 0.000 0.521 16 S N -1.256 114.413 115.700 -0.052 0.000 2.382 16 S HA -0.168 4.295 4.470 -0.012 0.000 0.228 16 S C 1.622 176.123 174.600 -0.166 0.000 1.027 16 S CA 1.085 59.188 58.200 -0.162 0.000 0.991 16 S CB -0.305 62.676 63.200 -0.365 0.000 0.823 16 S HN 0.386 nan 8.310 nan 0.000 0.469 17 H N -0.684 118.375 119.070 -0.017 0.000 2.551 17 H HA 0.294 4.842 4.556 -0.012 0.000 0.271 17 H C 0.347 175.609 175.328 -0.110 0.000 0.984 17 H CA -0.120 55.898 56.048 -0.050 0.000 1.164 17 H CB -0.394 29.323 29.762 -0.075 0.000 1.437 17 H HN 0.334 nan 8.280 nan 0.000 0.550 18 M N 2.807 122.340 119.600 -0.113 0.000 2.390 18 M HA -0.043 4.430 4.480 -0.012 0.000 0.353 18 M C -0.124 176.040 176.300 -0.227 0.000 1.623 18 M CA -0.020 55.064 55.300 -0.359 0.000 1.065 18 M CB 0.105 32.205 32.600 -0.833 0.000 2.025 18 M HN -0.114 nan 8.290 nan 0.000 0.461 19 D N 4.611 124.912 120.400 -0.164 0.000 2.402 19 D HA 0.013 4.646 4.640 -0.012 0.000 0.235 19 D C 0.000 176.270 176.300 -0.050 0.000 1.226 19 D CA 0.215 54.196 54.000 -0.033 0.000 0.918 19 D CB 0.049 40.831 40.800 -0.029 0.000 1.043 19 D HN 0.662 nan 8.370 nan 0.000 0.506 20 Y N 1.386 121.654 120.300 -0.055 0.000 2.314 20 Y HA -0.086 4.457 4.550 -0.012 0.000 0.293 20 Y C 1.863 177.737 175.900 -0.042 0.000 1.129 20 Y CA 0.644 58.678 58.100 -0.110 0.000 1.201 20 Y CB 0.115 38.412 38.460 -0.272 0.000 0.999 20 Y HN 0.351 nan 8.280 nan 0.000 0.541 21 D N -0.463 120.040 120.400 0.172 0.000 2.310 21 D HA -0.132 4.501 4.640 -0.012 0.000 0.212 21 D C 1.454 177.784 176.300 0.050 0.000 0.965 21 D CA 1.267 55.331 54.000 0.107 0.000 0.879 21 D CB -0.102 40.755 40.800 0.095 0.000 0.921 21 D HN 0.453 nan 8.370 nan 0.000 0.510 22 D N -0.520 119.892 120.400 0.020 0.000 2.414 22 D HA -0.037 4.596 4.640 -0.012 0.000 0.237 22 D C 1.917 178.194 176.300 -0.038 0.000 0.975 22 D CA 0.148 54.139 54.000 -0.015 0.000 0.917 22 D CB 0.256 41.037 40.800 -0.032 0.000 1.061 22 D HN -0.153 nan 8.370 nan 0.000 0.480 23 I N 1.089 121.616 120.570 -0.071 0.000 2.353 23 I HA 0.046 4.208 4.170 -0.012 0.000 0.248 23 I C 2.468 178.553 176.117 -0.054 0.000 1.119 23 I CA 1.191 62.431 61.300 -0.100 0.000 1.417 23 I CB -1.637 36.251 38.000 -0.187 0.000 1.078 23 I HN 0.154 nan 8.210 nan 0.000 0.421 24 G N 2.343 111.131 108.800 -0.019 0.000 2.480 24 G HA2 -0.201 3.751 3.960 -0.012 0.000 0.216 24 G HA3 -0.201 3.751 3.960 -0.012 0.000 0.216 24 G C -0.418 174.495 174.900 0.022 0.000 1.200 24 G CA 0.765 45.878 45.100 0.023 0.000 0.782 24 G HN 0.289 nan 8.290 nan 0.000 0.554 25 P HA -0.017 nan 4.420 nan 0.000 0.215 25 P C 1.816 179.112 177.300 -0.007 0.000 1.153 25 P CA 1.385 64.492 63.100 0.013 0.000 0.853 25 P CB 0.008 31.716 31.700 0.013 0.000 0.788 26 K N -0.487 119.902 120.400 -0.018 0.000 2.026 26 K HA -0.104 4.209 4.320 -0.012 0.000 0.208 26 K C 2.169 178.753 176.600 -0.026 0.000 1.048 26 K CA 1.655 57.923 56.287 -0.031 0.000 0.929 26 K CB -0.730 31.743 32.500 -0.046 0.000 0.713 26 K HN 0.030 nan 8.250 nan 0.000 0.439 27 A N 1.174 123.984 122.820 -0.016 0.000 1.898 27 A HA -0.145 4.168 4.320 -0.012 0.000 0.216 27 A C 2.070 179.663 177.584 0.015 0.000 1.181 27 A CA 1.159 53.198 52.037 0.003 0.000 0.620 27 A CB -0.464 18.548 19.000 0.020 0.000 0.819 27 A HN 0.230 nan 8.150 nan 0.000 0.442 28 L N -0.267 120.963 121.223 0.013 0.000 2.109 28 L HA -0.023 4.310 4.340 -0.012 0.000 0.207 28 L C 2.493 179.342 176.870 -0.036 0.000 1.086 28 L CA 2.298 57.139 54.840 0.002 0.000 0.760 28 L CB -0.630 41.426 42.059 -0.005 0.000 0.910 28 L HN 0.280 nan 8.230 nan 0.000 0.437 29 S N -0.369 115.307 115.700 -0.040 0.000 2.359 29 S HA -0.234 4.228 4.470 -0.012 0.000 0.224 29 S C 2.083 176.649 174.600 -0.056 0.000 1.035 29 S CA 1.585 59.752 58.200 -0.054 0.000 1.018 29 S CB -0.381 62.791 63.200 -0.046 0.000 0.876 29 S HN 0.459 nan 8.310 nan 0.000 0.448 30 R N 0.246 120.718 120.500 -0.046 0.000 2.091 30 R HA -0.130 4.202 4.340 -0.012 0.000 0.238 30 R C 2.664 178.923 176.300 -0.069 0.000 1.136 30 R CA 1.644 57.708 56.100 -0.060 0.000 0.959 30 R CB -0.815 29.457 30.300 -0.045 0.000 0.856 30 R HN 0.492 nan 8.270 nan 0.000 0.437 31 C N 0.504 119.797 119.300 -0.011 0.000 2.413 31 C HA -0.046 4.406 4.460 -0.012 0.000 0.276 31 C C 2.505 177.473 174.990 -0.036 0.000 1.236 31 C CA 0.776 59.819 59.018 0.041 0.000 1.735 31 C CB -1.068 26.726 27.740 0.090 0.000 2.031 31 C HN 0.597 nan 8.230 nan 0.000 0.474 32 L N 0.137 121.329 121.223 -0.052 0.000 2.191 32 L HA -0.112 4.221 4.340 -0.012 0.000 0.212 32 L C 2.287 179.093 176.870 -0.107 0.000 1.103 32 L CA 1.455 56.254 54.840 -0.069 0.000 0.769 32 L CB -0.463 41.557 42.059 -0.065 0.000 0.908 32 L HN 0.426 nan 8.230 nan 0.000 0.438 33 I N -1.682 118.815 120.570 -0.122 0.000 2.731 33 I HA -0.123 4.040 4.170 -0.012 0.000 0.260 33 I C 2.156 178.150 176.117 -0.205 0.000 1.138 33 I CA 0.349 61.571 61.300 -0.129 0.000 1.461 33 I CB 0.203 38.142 38.000 -0.103 0.000 1.128 33 I HN -0.070 nan 8.210 nan 0.000 0.438 34 V N -0.397 119.324 119.914 -0.321 0.000 2.788 34 V HA -0.128 3.985 4.120 -0.012 0.000 0.251 34 V C 0.147 175.756 176.094 -0.807 0.000 1.068 34 V CA 1.178 63.132 62.300 -0.576 0.000 1.090 34 V CB -0.443 30.906 31.823 -0.789 0.000 0.710 34 V HN 0.330 nan 8.190 nan 0.000 0.467 35 Y N -0.366 119.676 120.300 -0.430 0.000 2.470 35 Y HA 0.390 4.929 4.550 -0.018 0.000 0.352 35 Y C -1.895 173.387 175.900 -1.030 0.000 0.967 35 Y CA -3.069 54.407 58.100 -1.041 0.000 1.121 35 Y CB 0.292 38.178 38.460 -0.956 0.000 1.149 35 Y HN 0.186 nan 8.280 nan 0.000 0.641 36 P HA -0.172 nan 4.420 nan 0.000 0.223 36 P C 1.222 178.494 177.300 -0.046 0.000 1.144 36 P CA 1.409 64.417 63.100 -0.154 0.000 0.783 36 P CB -0.132 31.565 31.700 -0.005 0.000 0.771 37 W N 0.627 121.974 121.300 0.079 0.000 2.525 37 W HA -0.055 4.607 4.660 0.004 0.000 0.259 37 W C 1.384 177.921 176.519 0.031 0.000 1.253 37 W CA 1.399 58.764 57.345 0.034 0.000 1.262 37 W CB -2.438 27.036 29.460 0.025 0.000 1.122 37 W HN -0.062 nan 8.180 nan 0.000 0.607 38 T N -1.549 112.885 114.554 -0.200 0.000 3.072 38 T HA -0.118 4.225 4.350 -0.012 0.000 0.266 38 T C 1.398 176.173 174.700 0.125 0.000 1.127 38 T CA 1.188 63.296 62.100 0.014 0.000 1.107 38 T CB -0.509 68.347 68.868 -0.018 0.000 0.910 38 T HN 0.468 nan 8.240 nan 0.000 0.513 39 Q N 0.502 120.349 119.800 0.079 0.000 2.488 39 Q HA 0.093 4.426 4.340 -0.012 0.000 0.211 39 Q C 2.299 178.258 176.000 -0.069 0.000 0.967 39 Q CA 0.242 56.127 55.803 0.137 0.000 0.926 39 Q CB -0.277 28.512 28.738 0.087 0.000 0.992 39 Q HN 0.570 nan 8.270 nan 0.000 0.506 40 R N 0.555 120.913 120.500 -0.237 0.000 2.139 40 R HA -0.199 4.134 4.340 -0.012 0.000 0.243 40 R C 1.219 177.125 176.300 -0.657 0.000 1.145 40 R CA 1.435 57.262 56.100 -0.454 0.000 0.976 40 R CB 0.015 29.961 30.300 -0.591 0.000 0.866 40 R HN 0.454 nan 8.270 nan 0.000 0.449 41 H N -1.672 117.098 119.070 -0.501 0.000 2.548 41 H HA 0.013 4.561 4.556 -0.013 0.000 0.265 41 H C 0.129 174.925 175.328 -0.888 0.000 0.969 41 H CA 0.516 56.105 56.048 -0.765 0.000 1.155 41 H CB 0.351 29.445 29.762 -1.113 0.000 1.394 41 H HN 0.193 nan 8.280 nan 0.000 0.570 42 F N 0.951 120.765 119.950 -0.226 0.000 2.855 42 F HA 0.140 4.659 4.527 -0.013 0.000 0.317 42 F C 1.841 177.595 175.800 -0.077 0.000 1.169 42 F CA -0.396 57.337 58.000 -0.445 0.000 1.299 42 F CB 0.195 38.730 39.000 -0.774 0.000 0.962 42 F HN -0.010 nan 8.300 nan 0.000 0.506 43 S N -0.775 114.985 115.700 0.100 0.000 2.419 43 S HA -0.118 4.345 4.470 -0.012 0.000 0.233 43 S C 2.082 176.803 174.600 0.202 0.000 1.016 43 S CA 1.170 59.446 58.200 0.126 0.000 0.974 43 S CB -0.619 62.618 63.200 0.062 0.000 0.786 43 S HN 0.425 nan 8.310 nan 0.000 0.492 44 G N -0.726 108.254 108.800 0.301 0.000 3.233 44 G HA2 0.312 4.265 3.960 -0.012 0.000 0.227 44 G HA3 0.312 4.265 3.960 -0.012 0.000 0.227 44 G C 0.358 175.470 174.900 0.353 0.000 1.175 44 G CA -0.320 44.950 45.100 0.283 0.000 0.781 44 G HN 0.472 nan 8.290 nan 0.000 0.542 45 F N 0.914 120.918 119.950 0.091 0.000 2.765 45 F HA 0.347 4.869 4.527 -0.010 0.000 0.302 45 F C 1.806 177.626 175.800 0.033 0.000 1.111 45 F CA 0.049 58.087 58.000 0.064 0.000 1.359 45 F CB 0.286 39.327 39.000 0.070 0.000 1.097 45 F HN 0.326 nan 8.300 nan 0.000 0.577 46 G N 0.558 109.472 108.800 0.190 0.000 2.484 46 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.225 46 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.225 46 G C -0.271 174.688 174.900 0.099 0.000 1.250 46 G CA -0.659 44.508 45.100 0.111 0.000 0.926 46 G HN 0.238 nan 8.290 nan 0.000 0.581 47 N N 0.731 119.461 118.700 0.051 0.000 2.452 47 N HA 0.475 5.207 4.740 -0.012 0.000 0.266 47 N C 0.840 176.255 175.510 -0.157 0.000 1.175 47 N CA -0.031 53.009 53.050 -0.016 0.000 0.945 47 N CB 0.229 38.706 38.487 -0.017 0.000 1.063 47 N HN 0.478 nan 8.380 nan 0.000 0.472 48 L N 3.189 124.322 121.223 -0.150 0.000 3.333 48 L HA 0.140 4.473 4.340 -0.012 0.000 0.299 48 L C 0.408 177.191 176.870 -0.144 0.000 1.256 48 L CA -0.390 54.358 54.840 -0.153 0.000 1.037 48 L CB -0.203 41.843 42.059 -0.022 0.000 1.423 48 L HN 0.640 nan 8.230 nan 0.000 0.605 49 Y N -0.044 120.275 120.300 0.030 0.000 2.403 49 Y HA 0.065 4.607 4.550 -0.013 0.000 0.291 49 Y C 0.819 176.729 175.900 0.017 0.000 1.143 49 Y CA -0.170 57.944 58.100 0.025 0.000 1.257 49 Y CB -0.796 37.678 38.460 0.023 0.000 0.984 49 Y HN 0.481 nan 8.280 nan 0.000 0.550 50 N N -1.569 117.145 118.700 0.023 0.000 2.934 50 N HA 0.446 5.179 4.740 -0.012 0.000 0.253 50 N C 0.585 176.069 175.510 -0.044 0.000 1.466 50 N CA -0.449 52.648 53.050 0.077 0.000 0.858 50 N CB 0.825 39.442 38.487 0.217 0.000 1.459 50 N HN 0.062 nan 8.380 nan 0.000 0.532 51 A N 0.241 123.051 122.820 -0.016 0.000 1.927 51 A HA -0.246 4.067 4.320 -0.012 0.000 0.220 51 A C 1.517 179.070 177.584 -0.052 0.000 1.185 51 A CA 1.870 53.884 52.037 -0.038 0.000 0.639 51 A CB -0.849 18.137 19.000 -0.023 0.000 0.820 51 A HN 0.752 nan 8.150 nan 0.000 0.451 52 E N -0.313 119.868 120.200 -0.031 0.000 2.106 52 E HA -0.087 4.256 4.350 -0.012 0.000 0.192 52 E C 2.325 178.870 176.600 -0.092 0.000 0.984 52 E CA 1.038 57.419 56.400 -0.032 0.000 0.806 52 E CB -0.471 29.241 29.700 0.020 0.000 0.750 52 E HN 0.634 nan 8.360 nan 0.000 0.458 53 A N 1.647 124.338 122.820 -0.215 0.000 1.898 53 A HA -0.128 4.185 4.320 -0.012 0.000 0.216 53 A C 2.293 179.751 177.584 -0.210 0.000 1.181 53 A CA 0.936 52.761 52.037 -0.354 0.000 0.620 53 A CB -0.603 17.838 19.000 -0.930 0.000 0.819 53 A HN 0.120 nan 8.150 nan 0.000 0.442 54 I N -0.370 120.095 120.570 -0.175 0.000 2.179 54 I HA -0.247 3.916 4.170 -0.012 0.000 0.242 54 I C 2.238 178.310 176.117 -0.074 0.000 1.088 54 I CA 1.361 62.596 61.300 -0.109 0.000 1.357 54 I CB -0.334 37.610 38.000 -0.095 0.000 1.051 54 I HN 0.270 nan 8.210 nan 0.000 0.409 55 I N 0.696 121.226 120.570 -0.067 0.000 2.394 55 I HA -0.174 3.989 4.170 -0.012 0.000 0.251 55 I C 2.255 178.349 176.117 -0.037 0.000 1.136 55 I CA 1.407 62.680 61.300 -0.046 0.000 1.425 55 I CB -0.565 37.411 38.000 -0.040 0.000 1.079 55 I HN 0.264 nan 8.210 nan 0.000 0.425 56 G N 0.184 108.957 108.800 -0.045 0.000 3.088 56 G HA2 -0.085 3.868 3.960 -0.012 0.000 0.212 56 G HA3 -0.085 3.868 3.960 -0.012 0.000 0.212 56 G C 0.507 175.389 174.900 -0.029 0.000 1.173 56 G CA -0.209 44.872 45.100 -0.032 0.000 0.779 56 G HN 0.196 nan 8.290 nan 0.000 0.540 57 N N 1.232 119.912 118.700 -0.033 0.000 2.406 57 N HA 0.320 5.053 4.740 -0.012 0.000 0.251 57 N C 1.372 176.882 175.510 0.001 0.000 1.069 57 N CA 0.184 53.224 53.050 -0.017 0.000 0.947 57 N CB 1.531 40.011 38.487 -0.011 0.000 1.111 57 N HN -0.010 nan 8.380 nan 0.000 0.497 58 A N 4.492 127.309 122.820 -0.006 0.000 2.019 58 A HA -0.137 4.176 4.320 -0.012 0.000 0.219 58 A C 1.772 179.350 177.584 -0.009 0.000 1.164 58 A CA 0.966 53.000 52.037 -0.005 0.000 0.644 58 A CB -0.166 18.827 19.000 -0.013 0.000 0.805 58 A HN 0.783 nan 8.150 nan 0.000 0.449 59 N N 0.164 118.843 118.700 -0.036 0.000 2.216 59 N HA -0.101 4.632 4.740 -0.012 0.000 0.183 59 N C 1.666 177.241 175.510 0.107 0.000 1.017 59 N CA 1.535 54.511 53.050 -0.124 0.000 0.861 59 N CB -0.240 38.017 38.487 -0.384 0.000 0.986 59 N HN 0.309 nan 8.380 nan 0.000 0.428 60 V N 2.021 122.049 119.914 0.190 0.000 2.427 60 V HA -0.169 3.944 4.120 -0.012 0.000 0.248 60 V C 2.581 178.739 176.094 0.107 0.000 1.051 60 V CA 1.594 63.986 62.300 0.154 0.000 1.048 60 V CB -0.855 30.971 31.823 0.004 0.000 0.666 60 V HN 0.247 nan 8.190 nan 0.000 0.456 61 A N 0.437 123.298 122.820 0.068 0.000 1.859 61 A HA -0.227 4.086 4.320 -0.012 0.000 0.217 61 A C 2.465 180.100 177.584 0.085 0.000 1.198 61 A CA 2.541 54.612 52.037 0.056 0.000 0.629 61 A CB -1.057 17.963 19.000 0.034 0.000 0.830 61 A HN 0.585 nan 8.150 nan 0.000 0.446 62 A N -1.530 121.344 122.820 0.090 0.000 1.908 62 A HA -0.207 4.105 4.320 -0.012 0.000 0.218 62 A C 2.057 179.735 177.584 0.158 0.000 1.181 62 A CA 2.252 54.350 52.037 0.101 0.000 0.627 62 A CB -0.883 18.157 19.000 0.066 0.000 0.818 62 A HN 0.761 nan 8.150 nan 0.000 0.445 63 H N -0.537 118.615 119.070 0.137 0.000 2.389 63 H HA 0.023 4.572 4.556 -0.013 0.000 0.299 63 H C 2.186 177.595 175.328 0.136 0.000 1.081 63 H CA 1.553 57.716 56.048 0.192 0.000 1.345 63 H CB -0.418 29.529 29.762 0.308 0.000 1.393 63 H HN 0.372 nan 8.280 nan 0.000 0.520 64 G N 0.213 109.085 108.800 0.119 0.000 2.418 64 G HA2 -0.227 3.726 3.960 -0.012 0.000 0.217 64 G HA3 -0.227 3.726 3.960 -0.012 0.000 0.217 64 G C 1.755 176.690 174.900 0.059 0.000 1.158 64 G CA 1.012 46.148 45.100 0.060 0.000 0.771 64 G HN 0.440 nan 8.290 nan 0.000 0.545 65 I N 0.385 121.008 120.570 0.088 0.000 2.226 65 I HA -0.138 4.025 4.170 -0.012 0.000 0.245 65 I C 2.664 178.886 176.117 0.176 0.000 1.100 65 I CA 1.504 62.890 61.300 0.143 0.000 1.374 65 I CB -0.113 37.987 38.000 0.167 0.000 1.057 65 I HN 0.138 nan 8.210 nan 0.000 0.413 66 K N 0.773 121.229 120.400 0.094 0.000 2.009 66 K HA -0.168 4.145 4.320 -0.012 0.000 0.210 66 K C 2.046 178.677 176.600 0.051 0.000 1.049 66 K CA 1.589 57.913 56.287 0.062 0.000 0.929 66 K CB -0.159 32.314 32.500 -0.046 0.000 0.714 66 K HN 0.060 nan 8.250 nan 0.000 0.440 67 V N 1.229 121.110 119.914 -0.056 0.000 2.332 67 V HA -0.258 3.855 4.120 -0.012 0.000 0.248 67 V C 2.277 178.450 176.094 0.130 0.000 1.055 67 V CA 1.683 64.000 62.300 0.030 0.000 1.038 67 V CB -0.482 31.362 31.823 0.034 0.000 0.651 67 V HN 0.341 nan 8.190 nan 0.000 0.450 68 L N -0.593 120.719 121.223 0.149 0.000 2.017 68 L HA -0.159 4.174 4.340 -0.012 0.000 0.208 68 L C 2.485 179.565 176.870 0.349 0.000 1.073 68 L CA 1.991 56.963 54.840 0.220 0.000 0.745 68 L CB -0.992 41.166 42.059 0.164 0.000 0.894 68 L HN 0.373 nan 8.230 nan 0.000 0.432 69 H N -0.802 118.470 119.070 0.337 0.000 2.489 69 H HA -0.015 4.534 4.556 -0.012 0.000 0.293 69 H C 2.000 177.421 175.328 0.156 0.000 1.066 69 H CA 0.983 57.139 56.048 0.180 0.000 1.305 69 H CB -0.398 29.337 29.762 -0.044 0.000 1.386 69 H HN 0.476 nan 8.280 nan 0.000 0.551 70 G N 0.470 109.428 108.800 0.263 0.000 2.498 70 G HA2 -0.153 3.799 3.960 -0.012 0.000 0.219 70 G HA3 -0.153 3.799 3.960 -0.012 0.000 0.219 70 G C 1.716 176.792 174.900 0.294 0.000 1.119 70 G CA 0.186 45.423 45.100 0.229 0.000 0.766 70 G HN 0.330 nan 8.290 nan 0.000 0.552 71 L N 0.219 121.631 121.223 0.315 0.000 2.418 71 L HA 0.079 4.412 4.340 -0.012 0.000 0.218 71 L C 1.995 178.997 176.870 0.220 0.000 1.125 71 L CA 0.192 55.231 54.840 0.331 0.000 0.835 71 L CB -0.181 42.148 42.059 0.449 0.000 0.953 71 L HN 0.001 nan 8.230 nan 0.000 0.454 72 D N 1.181 121.694 120.400 0.190 0.000 2.104 72 D HA -0.203 4.430 4.640 -0.012 0.000 0.194 72 D C 2.215 178.519 176.300 0.007 0.000 0.994 72 D CA 1.348 55.387 54.000 0.064 0.000 0.830 72 D CB -0.197 40.682 40.800 0.133 0.000 0.959 72 D HN 0.418 nan 8.370 nan 0.000 0.452 73 R N 0.693 121.200 120.500 0.011 0.000 2.159 73 R HA -0.060 4.272 4.340 -0.012 0.000 0.237 73 R C 2.182 178.469 176.300 -0.023 0.000 1.131 73 R CA 1.645 57.697 56.100 -0.080 0.000 0.982 73 R CB -0.922 29.233 30.300 -0.241 0.000 0.868 73 R HN 0.164 nan 8.270 nan 0.000 0.453 74 G N 1.021 109.929 108.800 0.179 0.000 2.408 74 G HA2 -0.101 3.852 3.960 -0.012 0.000 0.215 74 G HA3 -0.101 3.852 3.960 -0.012 0.000 0.215 74 G C 1.482 176.514 174.900 0.220 0.000 1.156 74 G CA 0.495 45.795 45.100 0.333 0.000 0.793 74 G HN 0.169 nan 8.290 nan 0.000 0.535 75 V N 0.677 120.600 119.914 0.014 0.000 2.407 75 V HA -0.118 3.995 4.120 -0.012 0.000 0.248 75 V C 2.447 178.445 176.094 -0.161 0.000 1.055 75 V CA 1.859 63.988 62.300 -0.286 0.000 1.049 75 V CB -0.308 31.160 31.823 -0.592 0.000 0.662 75 V HN 0.334 nan 8.190 nan 0.000 0.455 76 K N 0.418 120.763 120.400 -0.092 0.000 2.487 76 K HA 0.104 4.417 4.320 -0.012 0.000 0.192 76 K C 0.401 176.975 176.600 -0.043 0.000 1.027 76 K CA 0.297 56.541 56.287 -0.071 0.000 1.054 76 K CB 0.034 32.498 32.500 -0.059 0.000 0.824 76 K HN 0.429 nan 8.250 nan 0.000 0.510 77 N N 0.300 118.991 118.700 -0.015 0.000 2.604 77 N HA 0.089 4.822 4.740 -0.012 0.000 0.284 77 N C 0.190 175.748 175.510 0.080 0.000 1.716 77 N CA 0.016 53.078 53.050 0.021 0.000 0.859 77 N CB 0.772 39.268 38.487 0.015 0.000 1.403 77 N HN 0.014 nan 8.380 nan 0.000 0.501 78 M N -0.368 119.260 119.600 0.047 0.000 2.446 78 M HA -0.024 4.448 4.480 -0.012 0.000 0.263 78 M C 0.294 176.831 176.300 0.394 0.000 1.066 78 M CA 1.344 56.707 55.300 0.104 0.000 1.087 78 M CB -0.195 32.215 32.600 -0.316 0.000 1.406 78 M HN 0.068 nan 8.290 nan 0.000 0.459 79 D N -0.734 119.815 120.400 0.248 0.000 2.398 79 D HA 0.062 4.694 4.640 -0.012 0.000 0.210 79 D C 0.447 176.839 176.300 0.154 0.000 1.094 79 D CA 0.274 54.417 54.000 0.239 0.000 0.839 79 D CB 0.149 41.053 40.800 0.175 0.000 0.963 79 D HN 0.230 nan 8.370 nan 0.000 0.506 80 N N 0.354 119.138 118.700 0.140 0.000 2.451 80 N HA 0.217 4.950 4.740 -0.012 0.000 0.271 80 N C 1.055 176.635 175.510 0.116 0.000 1.410 80 N CA -0.047 53.063 53.050 0.099 0.000 0.884 80 N CB 0.310 38.832 38.487 0.059 0.000 1.332 80 N HN -0.034 nan 8.380 nan 0.000 0.498 81 I N -0.034 120.638 120.570 0.169 0.000 2.202 81 I HA -0.170 3.992 4.170 -0.012 0.000 0.242 81 I C 2.250 178.501 176.117 0.222 0.000 1.091 81 I CA 1.150 62.584 61.300 0.224 0.000 1.368 81 I CB -0.066 38.057 38.000 0.206 0.000 1.058 81 I HN 0.230 nan 8.210 nan 0.000 0.410 82 A N 0.626 123.521 122.820 0.126 0.000 1.908 82 A HA -0.210 4.103 4.320 -0.012 0.000 0.218 82 A C 2.483 180.130 177.584 0.105 0.000 1.181 82 A CA 2.064 54.160 52.037 0.098 0.000 0.627 82 A CB -0.844 18.187 19.000 0.052 0.000 0.818 82 A HN 0.449 nan 8.150 nan 0.000 0.445 83 A N -1.469 121.399 122.820 0.079 0.000 1.929 83 A HA 0.006 4.319 4.320 -0.012 0.000 0.216 83 A C 2.227 179.828 177.584 0.028 0.000 1.176 83 A CA 1.966 54.035 52.037 0.052 0.000 0.628 83 A CB -1.110 17.910 19.000 0.034 0.000 0.816 83 A HN 0.401 nan 8.150 nan 0.000 0.444 84 T N -1.249 113.309 114.554 0.007 0.000 2.849 84 T HA -0.149 4.194 4.350 -0.012 0.000 0.270 84 T C 1.158 175.702 174.700 -0.260 0.000 1.066 84 T CA 1.625 63.643 62.100 -0.137 0.000 1.130 84 T CB -0.383 68.365 68.868 -0.199 0.000 0.864 84 T HN 0.605 nan 8.240 nan 0.000 0.481 85 Y N 0.154 120.441 120.300 -0.021 0.000 2.458 85 Y HA 0.514 5.058 4.550 -0.011 0.000 0.256 85 Y C 2.156 178.047 175.900 -0.014 0.000 1.159 85 Y CA -0.480 57.600 58.100 -0.034 0.000 1.261 85 Y CB -0.289 38.122 38.460 -0.082 0.000 1.119 85 Y HN 0.154 nan 8.280 nan 0.000 0.524 86 A N 0.306 123.186 122.820 0.100 0.000 1.892 86 A HA -0.238 4.075 4.320 -0.012 0.000 0.218 86 A C 1.803 179.429 177.584 0.070 0.000 1.188 86 A CA 2.412 54.499 52.037 0.083 0.000 0.631 86 A CB -0.535 18.503 19.000 0.063 0.000 0.822 86 A HN 0.316 nan 8.150 nan 0.000 0.447 87 D N -0.615 119.813 120.400 0.046 0.000 2.117 87 D HA -0.097 4.536 4.640 -0.012 0.000 0.198 87 D C 1.746 178.089 176.300 0.071 0.000 0.982 87 D CA 0.772 54.796 54.000 0.039 0.000 0.828 87 D CB -0.386 40.422 40.800 0.014 0.000 0.967 87 D HN 0.261 nan 8.370 nan 0.000 0.464 88 L N 0.560 121.848 121.223 0.109 0.000 2.083 88 L HA -0.121 4.212 4.340 -0.012 0.000 0.209 88 L C 2.340 179.381 176.870 0.284 0.000 1.083 88 L CA 1.339 56.305 54.840 0.211 0.000 0.752 88 L CB -1.060 41.149 42.059 0.250 0.000 0.899 88 L HN -0.054 nan 8.230 nan 0.000 0.433 89 S N -1.714 114.090 115.700 0.175 0.000 2.348 89 S HA -0.213 4.250 4.470 -0.012 0.000 0.221 89 S C 1.975 176.616 174.600 0.069 0.000 1.033 89 S CA 2.035 60.333 58.200 0.164 0.000 1.010 89 S CB -0.306 62.970 63.200 0.126 0.000 0.891 89 S HN 0.562 nan 8.310 nan 0.000 0.442 90 T N 2.622 117.184 114.554 0.014 0.000 2.759 90 T HA -0.083 4.260 4.350 -0.012 0.000 0.269 90 T C 1.694 176.346 174.700 -0.081 0.000 1.042 90 T CA 1.413 63.473 62.100 -0.068 0.000 1.140 90 T CB -0.493 68.369 68.868 -0.010 0.000 0.864 90 T HN 0.382 nan 8.240 nan 0.000 0.455 91 L N 0.487 121.705 121.223 -0.008 0.000 1.989 91 L HA -0.134 4.199 4.340 -0.012 0.000 0.211 91 L C 2.237 179.033 176.870 -0.123 0.000 1.071 91 L CA 2.020 56.822 54.840 -0.063 0.000 0.749 91 L CB -0.555 41.479 42.059 -0.041 0.000 0.890 91 L HN 0.272 nan 8.230 nan 0.000 0.431 92 H N -1.545 117.516 119.070 -0.015 0.000 2.421 92 H HA -0.105 4.444 4.556 -0.012 0.000 0.298 92 H C 2.501 177.765 175.328 -0.106 0.000 1.087 92 H CA 1.565 57.649 56.048 0.059 0.000 1.330 92 H CB -0.099 29.888 29.762 0.375 0.000 1.388 92 H HN 0.477 nan 8.280 nan 0.000 0.526 93 S N 0.009 115.484 115.700 -0.375 0.000 2.348 93 S HA -0.108 4.354 4.470 -0.012 0.000 0.219 93 S C 1.895 176.264 174.600 -0.386 0.000 1.033 93 S CA 1.151 58.876 58.200 -0.792 0.000 0.974 93 S CB 0.068 62.376 63.200 -1.488 0.000 0.868 93 S HN 0.475 nan 8.310 nan 0.000 0.459 94 E N -0.294 119.716 120.200 -0.315 0.000 2.190 94 E HA 0.053 4.396 4.350 -0.012 0.000 0.191 94 E C 1.782 178.162 176.600 -0.367 0.000 0.978 94 E CA 0.684 56.945 56.400 -0.233 0.000 0.839 94 E CB 0.186 29.811 29.700 -0.126 0.000 0.787 94 E HN 0.343 nan 8.360 nan 0.000 0.473 95 K N -0.360 119.813 120.400 -0.378 0.000 2.350 95 K HA 0.187 4.500 4.320 -0.012 0.000 0.196 95 K C 1.578 177.896 176.600 -0.471 0.000 1.084 95 K CA 0.259 56.330 56.287 -0.360 0.000 0.967 95 K CB 0.541 32.933 32.500 -0.180 0.000 0.950 95 K HN -0.030 nan 8.250 nan 0.000 0.512 96 L N -0.136 120.829 121.223 -0.429 0.000 2.515 96 L HA 0.157 4.489 4.340 -0.012 0.000 0.223 96 L C -0.237 176.543 176.870 -0.151 0.000 1.079 96 L CA -0.019 54.663 54.840 -0.264 0.000 0.857 96 L CB -0.193 41.719 42.059 -0.244 0.000 1.050 96 L HN 0.364 nan 8.230 nan 0.000 0.476 97 H N -1.025 118.051 119.070 0.010 0.000 2.791 97 H HA -0.112 4.437 4.556 -0.013 0.000 0.302 97 H C -0.028 175.373 175.328 0.122 0.000 1.198 97 H CA 0.177 56.270 56.048 0.075 0.000 1.145 97 H CB -2.192 27.620 29.762 0.083 0.000 1.385 97 H HN 0.067 nan 8.280 nan 0.000 0.409 98 V N 1.694 121.650 119.914 0.072 0.000 2.508 98 V HA -0.011 4.101 4.120 -0.012 0.000 0.281 98 V C 1.177 177.257 176.094 -0.024 0.000 1.041 98 V CA -0.246 61.957 62.300 -0.163 0.000 1.016 98 V CB 1.508 33.153 31.823 -0.297 0.000 0.984 98 V HN 0.263 nan 8.190 nan 0.000 0.478 99 D N 8.669 129.053 120.400 -0.026 0.000 2.412 99 D HA 0.050 4.683 4.640 -0.012 0.000 0.257 99 D C -1.168 174.840 176.300 -0.487 0.000 1.217 99 D CA -1.682 52.229 54.000 -0.149 0.000 0.897 99 D CB 1.602 42.385 40.800 -0.028 0.000 1.132 99 D HN 0.276 nan 8.370 nan 0.000 0.493 100 P HA -0.127 nan 4.420 nan 0.000 0.225 100 P C 0.824 177.815 177.300 -0.516 0.000 1.148 100 P CA 0.707 63.268 63.100 -0.898 0.000 0.779 100 P CB 0.323 31.611 31.700 -0.687 0.000 0.780 101 D N -0.202 120.012 120.400 -0.310 0.000 2.263 101 D HA -0.126 4.507 4.640 -0.012 0.000 0.208 101 D C 1.712 177.927 176.300 -0.141 0.000 0.971 101 D CA 0.903 54.804 54.000 -0.164 0.000 0.867 101 D CB -0.488 40.256 40.800 -0.093 0.000 0.929 101 D HN 0.171 nan 8.370 nan 0.000 0.492 102 N N -1.023 117.546 118.700 -0.218 0.000 2.223 102 N HA -0.138 4.595 4.740 -0.012 0.000 0.185 102 N C 1.069 176.528 175.510 -0.084 0.000 1.016 102 N CA 0.450 53.422 53.050 -0.130 0.000 0.863 102 N CB -0.083 38.337 38.487 -0.111 0.000 0.983 102 N HN 0.169 nan 8.380 nan 0.000 0.429 103 F N 2.049 121.964 119.950 -0.060 0.000 2.126 103 F HA -0.187 4.334 4.527 -0.010 0.000 0.299 103 F C 2.437 178.186 175.800 -0.085 0.000 1.096 103 F CA 0.932 58.880 58.000 -0.086 0.000 1.255 103 F CB -0.790 38.124 39.000 -0.143 0.000 0.997 103 F HN 0.027 nan 8.300 nan 0.000 0.479 104 K N 1.132 121.576 120.400 0.074 0.000 2.097 104 K HA -0.161 4.152 4.320 -0.012 0.000 0.206 104 K C 2.000 178.585 176.600 -0.026 0.000 1.049 104 K CA 1.409 57.701 56.287 0.009 0.000 0.933 104 K CB -0.494 31.991 32.500 -0.025 0.000 0.717 104 K HN 0.329 nan 8.250 nan 0.000 0.442 105 L N 0.837 122.003 121.223 -0.095 0.000 2.072 105 L HA -0.160 4.173 4.340 -0.012 0.000 0.205 105 L C 2.657 179.517 176.870 -0.016 0.000 1.079 105 L CA 0.416 55.115 54.840 -0.235 0.000 0.752 105 L CB -0.509 41.236 42.059 -0.524 0.000 0.906 105 L HN 0.170 nan 8.230 nan 0.000 0.436 106 L N -0.407 120.842 121.223 0.043 0.000 2.046 106 L HA -0.187 4.146 4.340 -0.012 0.000 0.208 106 L C 2.614 179.544 176.870 0.100 0.000 1.077 106 L CA 1.746 56.649 54.840 0.104 0.000 0.747 106 L CB -0.582 41.562 42.059 0.141 0.000 0.896 106 L HN 0.081 nan 8.230 nan 0.000 0.432 107 S N -0.245 115.501 115.700 0.077 0.000 2.374 107 S HA -0.211 4.251 4.470 -0.012 0.000 0.227 107 S C 1.594 176.258 174.600 0.107 0.000 1.037 107 S CA 1.539 59.778 58.200 0.066 0.000 1.024 107 S CB -0.505 62.705 63.200 0.016 0.000 0.861 107 S HN 0.558 nan 8.310 nan 0.000 0.456 108 D N 0.505 120.967 120.400 0.104 0.000 2.144 108 D HA -0.033 4.600 4.640 -0.012 0.000 0.200 108 D C 2.021 178.409 176.300 0.147 0.000 0.978 108 D CA 0.661 54.744 54.000 0.137 0.000 0.833 108 D CB -0.456 40.428 40.800 0.139 0.000 0.961 108 D HN 0.363 nan 8.370 nan 0.000 0.470 109 C N 0.427 119.816 119.300 0.147 0.000 2.453 109 C HA -0.028 4.425 4.460 -0.012 0.000 0.277 109 C C 2.823 177.855 174.990 0.070 0.000 1.262 109 C CA -0.087 58.995 59.018 0.107 0.000 1.718 109 C CB -0.872 26.934 27.740 0.110 0.000 2.031 109 C HN 0.342 nan 8.230 nan 0.000 0.480 110 I N 0.794 121.424 120.570 0.100 0.000 2.118 110 I HA -0.257 3.905 4.170 -0.012 0.000 0.241 110 I C 2.563 178.748 176.117 0.114 0.000 1.070 110 I CA 1.923 63.289 61.300 0.110 0.000 1.327 110 I CB -1.109 37.001 38.000 0.184 0.000 1.034 110 I HN 0.336 nan 8.210 nan 0.000 0.405 111 T N 1.131 115.821 114.554 0.226 0.000 2.720 111 T HA -0.158 4.185 4.350 -0.012 0.000 0.268 111 T C 1.905 176.564 174.700 -0.069 0.000 1.037 111 T CA 1.511 63.737 62.100 0.210 0.000 1.144 111 T CB -0.270 68.804 68.868 0.343 0.000 0.864 111 T HN 0.253 nan 8.240 nan 0.000 0.444 112 I N 0.492 121.058 120.570 -0.008 0.000 2.439 112 I HA -0.103 4.060 4.170 -0.012 0.000 0.251 112 I C 2.321 178.356 176.117 -0.137 0.000 1.139 112 I CA 0.620 61.884 61.300 -0.060 0.000 1.438 112 I CB -0.142 37.863 38.000 0.007 0.000 1.085 112 I HN 0.095 nan 8.210 nan 0.000 0.427 113 V N 0.490 120.328 119.914 -0.125 0.000 2.358 113 V HA -0.257 3.856 4.120 -0.012 0.000 0.246 113 V C 2.340 178.280 176.094 -0.256 0.000 1.047 113 V CA 1.457 63.667 62.300 -0.150 0.000 1.035 113 V CB -0.494 31.266 31.823 -0.104 0.000 0.658 113 V HN 0.352 nan 8.190 nan 0.000 0.452 114 L N 0.990 121.993 121.223 -0.367 0.000 2.083 114 L HA -0.067 4.266 4.340 -0.012 0.000 0.209 114 L C 2.449 178.882 176.870 -0.728 0.000 1.083 114 L CA 2.233 56.732 54.840 -0.569 0.000 0.752 114 L CB -0.949 40.645 42.059 -0.775 0.000 0.899 114 L HN 0.226 nan 8.230 nan 0.000 0.433 115 A N -0.479 121.819 122.820 -0.870 0.000 1.908 115 A HA -0.151 4.161 4.320 -0.012 0.000 0.218 115 A C 2.471 179.881 177.584 -0.290 0.000 1.181 115 A CA 1.894 53.505 52.037 -0.710 0.000 0.627 115 A CB -1.149 17.616 19.000 -0.392 0.000 0.818 115 A HN 0.571 nan 8.150 nan 0.000 0.445 116 A N -0.346 122.339 122.820 -0.226 0.000 1.877 116 A HA -0.188 4.125 4.320 -0.012 0.000 0.216 116 A C 2.186 179.689 177.584 -0.136 0.000 1.186 116 A CA 1.985 53.940 52.037 -0.136 0.000 0.620 116 A CB -0.476 18.456 19.000 -0.113 0.000 0.822 116 A HN 0.499 nan 8.150 nan 0.000 0.443 117 K N -0.906 119.385 120.400 -0.181 0.000 2.026 117 K HA -0.070 4.243 4.320 -0.012 0.000 0.208 117 K C 2.010 178.529 176.600 -0.135 0.000 1.048 117 K CA 1.742 57.935 56.287 -0.157 0.000 0.929 117 K CB -0.231 32.155 32.500 -0.190 0.000 0.713 117 K HN 0.535 nan 8.250 nan 0.000 0.439 118 M N -0.211 119.293 119.600 -0.161 0.000 2.447 118 M HA 0.010 4.483 4.480 -0.012 0.000 0.264 118 M C 1.308 177.603 176.300 -0.008 0.000 1.095 118 M CA 0.814 56.065 55.300 -0.081 0.000 1.125 118 M CB -0.086 32.484 32.600 -0.049 0.000 1.389 118 M HN 0.451 nan 8.290 nan 0.000 0.459 119 G N 0.533 109.330 108.800 -0.004 0.000 2.583 119 G HA2 -0.424 3.529 3.960 -0.012 0.000 0.292 119 G HA3 -0.424 3.529 3.960 -0.012 0.000 0.292 119 G C 0.479 175.468 174.900 0.148 0.000 1.203 119 G CA 0.890 46.023 45.100 0.055 0.000 0.987 119 G HN 0.510 nan 8.290 nan 0.000 0.554 120 H N 1.595 120.679 119.070 0.024 0.000 2.460 120 H HA 0.138 4.687 4.556 -0.012 0.000 0.297 120 H C 2.823 178.171 175.328 0.034 0.000 1.103 120 H CA 2.829 58.893 56.048 0.026 0.000 1.292 120 H CB -0.768 28.998 29.762 0.007 0.000 1.376 120 H HN 0.915 nan 8.280 nan 0.000 0.531 121 A N -0.352 122.480 122.820 0.020 0.000 2.119 121 A HA -0.056 4.257 4.320 -0.012 0.000 0.217 121 A C 1.026 178.637 177.584 0.045 0.000 1.153 121 A CA 0.093 52.103 52.037 -0.045 0.000 0.692 121 A CB -0.897 18.081 19.000 -0.038 0.000 0.799 121 A HN 0.353 nan 8.150 nan 0.000 0.458 122 F N 3.216 123.130 119.950 -0.059 0.000 2.661 122 F HA 0.213 4.732 4.527 -0.013 0.000 0.356 122 F C 1.257 177.046 175.800 -0.018 0.000 1.244 122 F CA -0.246 57.719 58.000 -0.059 0.000 1.290 122 F CB -0.768 38.189 39.000 -0.072 0.000 1.677 122 F HN 0.180 nan 8.300 nan 0.000 0.649 123 T N -0.145 114.305 114.554 -0.174 0.000 2.748 123 T HA 0.347 4.689 4.350 -0.012 0.000 0.304 123 T C 1.575 176.126 174.700 -0.249 0.000 1.041 123 T CA -0.240 61.770 62.100 -0.149 0.000 1.033 123 T CB 1.129 69.930 68.868 -0.111 0.000 0.995 123 T HN 0.433 nan 8.240 nan 0.000 0.536 124 A N -0.007 122.733 122.820 -0.133 0.000 1.908 124 A HA -0.121 4.192 4.320 -0.012 0.000 0.218 124 A C 2.326 179.830 177.584 -0.134 0.000 1.181 124 A CA 2.001 53.965 52.037 -0.122 0.000 0.627 124 A CB -1.164 17.807 19.000 -0.048 0.000 0.818 124 A HN 1.053 nan 8.150 nan 0.000 0.445 125 E N -0.669 119.469 120.200 -0.104 0.000 2.106 125 E HA -0.152 4.190 4.350 -0.012 0.000 0.192 125 E C 1.862 178.406 176.600 -0.094 0.000 0.984 125 E CA 1.606 57.965 56.400 -0.068 0.000 0.806 125 E CB -0.230 29.446 29.700 -0.040 0.000 0.750 125 E HN 0.541 nan 8.360 nan 0.000 0.458 126 T N 0.912 115.357 114.554 -0.183 0.000 2.746 126 T HA -0.230 4.113 4.350 -0.012 0.000 0.267 126 T C 1.835 176.341 174.700 -0.323 0.000 1.039 126 T CA 1.500 63.465 62.100 -0.226 0.000 1.142 126 T CB -0.287 68.401 68.868 -0.301 0.000 0.866 126 T HN 0.288 nan 8.240 nan 0.000 0.444 127 Q N 0.603 120.015 119.800 -0.647 0.000 2.084 127 Q HA -0.109 4.224 4.340 -0.012 0.000 0.202 127 Q C 2.554 178.546 176.000 -0.013 0.000 0.978 127 Q CA 1.690 57.217 55.803 -0.460 0.000 0.844 127 Q CB -0.557 27.912 28.738 -0.447 0.000 0.898 127 Q HN 0.586 nan 8.270 nan 0.000 0.426 128 G N 0.396 109.182 108.800 -0.024 0.000 2.459 128 G HA2 -0.274 3.678 3.960 -0.012 0.000 0.217 128 G HA3 -0.274 3.678 3.960 -0.012 0.000 0.217 128 G C 1.455 176.435 174.900 0.134 0.000 1.183 128 G CA 1.040 46.173 45.100 0.055 0.000 0.776 128 G HN 0.507 nan 8.290 nan 0.000 0.552 129 A N 0.109 123.016 122.820 0.145 0.000 1.898 129 A HA 0.106 4.419 4.320 -0.012 0.000 0.216 129 A C 2.205 179.990 177.584 0.335 0.000 1.181 129 A CA 1.575 53.757 52.037 0.242 0.000 0.620 129 A CB -0.557 18.554 19.000 0.184 0.000 0.819 129 A HN 0.353 nan 8.150 nan 0.000 0.442 130 F N 0.761 120.815 119.950 0.173 0.000 2.102 130 F HA -0.183 4.336 4.527 -0.013 0.000 0.298 130 F C 2.545 178.532 175.800 0.311 0.000 1.105 130 F CA 2.186 60.346 58.000 0.266 0.000 1.239 130 F CB -0.424 38.747 39.000 0.286 0.000 0.991 130 F HN 0.311 nan 8.300 nan 0.000 0.474 131 Q N -0.047 119.911 119.800 0.263 0.000 2.167 131 Q HA -0.239 4.094 4.340 -0.012 0.000 0.202 131 Q C 2.227 178.282 176.000 0.092 0.000 0.970 131 Q CA 1.661 57.539 55.803 0.126 0.000 0.855 131 Q CB -0.271 28.562 28.738 0.158 0.000 0.911 131 Q HN 0.455 nan 8.270 nan 0.000 0.438 132 K N 0.592 121.096 120.400 0.173 0.000 2.026 132 K HA -0.199 4.114 4.320 -0.012 0.000 0.208 132 K C 1.867 178.624 176.600 0.262 0.000 1.048 132 K CA 1.227 57.621 56.287 0.177 0.000 0.929 132 K CB -0.256 32.374 32.500 0.217 0.000 0.713 132 K HN 0.110 nan 8.250 nan 0.000 0.439 133 F N 1.739 121.848 119.950 0.265 0.000 2.095 133 F HA -0.163 4.357 4.527 -0.012 0.000 0.298 133 F C 1.661 177.465 175.800 0.007 0.000 1.104 133 F CA 1.497 59.643 58.000 0.243 0.000 1.232 133 F CB -0.241 38.790 39.000 0.053 0.000 0.987 133 F HN -0.011 nan 8.300 nan 0.000 0.475 134 L N -0.113 120.993 121.223 -0.196 0.000 2.083 134 L HA -0.177 4.156 4.340 -0.012 0.000 0.209 134 L C 2.790 179.501 176.870 -0.265 0.000 1.083 134 L CA 1.111 55.748 54.840 -0.340 0.000 0.752 134 L CB -1.168 40.730 42.059 -0.269 0.000 0.899 134 L HN 0.276 nan 8.230 nan 0.000 0.433 135 A N -0.513 122.220 122.820 -0.145 0.000 1.930 135 A HA -0.123 4.190 4.320 -0.012 0.000 0.217 135 A C 2.299 179.788 177.584 -0.158 0.000 1.175 135 A CA 1.519 53.486 52.037 -0.117 0.000 0.627 135 A CB -0.641 18.324 19.000 -0.060 0.000 0.815 135 A HN 0.206 nan 8.150 nan 0.000 0.443 136 V N -0.504 119.310 119.914 -0.165 0.000 2.453 136 V HA -0.174 3.939 4.120 -0.012 0.000 0.247 136 V C 2.540 178.467 176.094 -0.277 0.000 1.048 136 V CA 1.709 63.912 62.300 -0.162 0.000 1.049 136 V CB -0.450 31.348 31.823 -0.043 0.000 0.672 136 V HN 0.371 nan 8.190 nan 0.000 0.457 137 V N -0.410 119.216 119.914 -0.480 0.000 2.343 137 V HA -0.207 3.905 4.120 -0.012 0.000 0.247 137 V C 2.420 178.165 176.094 -0.582 0.000 1.051 137 V CA 1.837 63.721 62.300 -0.693 0.000 1.036 137 V CB -0.361 30.925 31.823 -0.894 0.000 0.654 137 V HN 0.400 nan 8.190 nan 0.000 0.451 138 V N -0.513 119.156 119.914 -0.409 0.000 2.427 138 V HA -0.246 3.867 4.120 -0.012 0.000 0.248 138 V C 2.679 178.647 176.094 -0.210 0.000 1.051 138 V CA 2.252 64.369 62.300 -0.305 0.000 1.048 138 V CB -0.471 31.259 31.823 -0.155 0.000 0.666 138 V HN 0.613 nan 8.190 nan 0.000 0.456 139 S N -0.083 115.514 115.700 -0.172 0.000 2.365 139 S HA -0.247 4.216 4.470 -0.012 0.000 0.225 139 S C 2.145 176.681 174.600 -0.107 0.000 1.039 139 S CA 1.878 60.012 58.200 -0.110 0.000 1.033 139 S CB -0.365 62.777 63.200 -0.097 0.000 0.887 139 S HN 0.639 nan 8.310 nan 0.000 0.447 140 A N 0.897 123.620 122.820 -0.161 0.000 1.969 140 A HA 0.085 4.398 4.320 -0.012 0.000 0.218 140 A C 2.186 179.704 177.584 -0.111 0.000 1.169 140 A CA 1.252 53.224 52.037 -0.108 0.000 0.635 140 A CB -0.671 18.264 19.000 -0.109 0.000 0.810 140 A HN 0.577 nan 8.150 nan 0.000 0.445 141 L N -0.973 120.078 121.223 -0.286 0.000 2.201 141 L HA -0.073 4.260 4.340 -0.012 0.000 0.212 141 L C 2.469 179.352 176.870 0.021 0.000 1.105 141 L CA 0.952 55.599 54.840 -0.321 0.000 0.775 141 L CB -0.291 41.190 42.059 -0.963 0.000 0.913 141 L HN 0.495 nan 8.230 nan 0.000 0.440 142 G N -1.285 107.543 108.800 0.047 0.000 3.042 142 G HA2 -0.094 3.858 3.960 -0.012 0.000 0.212 142 G HA3 -0.094 3.858 3.960 -0.012 0.000 0.212 142 G C 1.509 176.494 174.900 0.141 0.000 1.166 142 G CA -0.214 44.942 45.100 0.092 0.000 0.767 142 G HN 0.170 nan 8.290 nan 0.000 0.546 143 K N 0.066 120.531 120.400 0.107 0.000 2.097 143 K HA -0.066 4.247 4.320 -0.012 0.000 0.206 143 K C 1.272 177.919 176.600 0.078 0.000 1.049 143 K CA 0.923 57.261 56.287 0.084 0.000 0.933 143 K CB 0.142 32.681 32.500 0.064 0.000 0.717 143 K HN 0.168 nan 8.250 nan 0.000 0.442 144 Q N 0.178 120.015 119.800 0.063 0.000 2.237 144 Q HA 0.052 4.385 4.340 -0.012 0.000 0.252 144 Q C -1.086 174.563 176.000 -0.586 0.000 0.877 144 Q CA 0.061 55.731 55.803 -0.221 0.000 1.011 144 Q CB 0.183 28.880 28.738 -0.068 0.000 1.118 144 Q HN 0.225 nan 8.270 nan 0.000 0.458 145 Y N 0.903 120.951 120.300 -0.419 0.000 2.477 145 Y HA 0.212 4.756 4.550 -0.010 0.000 0.349 145 Y C 0.413 176.133 175.900 -0.299 0.000 0.977 145 Y CA -0.402 57.521 58.100 -0.296 0.000 1.214 145 Y CB 0.328 38.734 38.460 -0.090 0.000 1.124 145 Y HN 0.195 nan 8.280 nan 0.000 0.521 146 H N 0.000 119.135 119.070 0.108 0.000 2.539 146 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.787 29.762 0.041 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496