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 1mlu_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKGGVTAL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 1 V N 1.854 121.760 119.914 -0.014 0.000 2.612 1 V HA 0.475 4.594 4.120 -0.002 0.000 0.301 1 V C -0.842 175.231 176.094 -0.036 0.000 1.059 1 V CA -0.559 61.743 62.300 0.003 0.000 0.886 1 V CB 1.957 33.787 31.823 0.012 0.000 1.007 1 V HN 0.702 nan 8.190 nan 0.000 0.426 2 L N 3.778 124.957 121.223 -0.073 0.000 2.436 2 L HA 0.508 4.847 4.340 -0.002 0.000 0.265 2 L C 1.009 177.820 176.870 -0.099 0.000 1.168 2 L CA 0.807 55.488 54.840 -0.265 0.000 0.815 2 L CB 1.567 43.090 42.059 -0.893 0.000 1.109 2 L HN 0.911 nan 8.230 nan 0.000 0.462 3 S N 0.473 116.112 115.700 -0.101 0.000 2.645 3 S HA 0.184 4.653 4.470 -0.002 0.000 0.266 3 S C 0.915 175.579 174.600 0.107 0.000 1.258 3 S CA -0.283 57.927 58.200 0.016 0.000 0.990 3 S CB 1.015 64.209 63.200 -0.010 0.000 0.967 3 S HN 0.626 nan 8.310 nan 0.000 0.556 4 E N 1.350 121.650 120.200 0.167 0.000 2.110 4 E HA -0.009 4.340 4.350 -0.002 0.000 0.193 4 E C 1.994 178.691 176.600 0.162 0.000 0.988 4 E CA 1.835 58.373 56.400 0.230 0.000 0.804 4 E CB -1.158 28.630 29.700 0.147 0.000 0.745 4 E HN 0.849 nan 8.360 nan 0.000 0.458 5 G N 0.143 108.988 108.800 0.076 0.000 2.422 5 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 5 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 5 G C 1.413 176.328 174.900 0.025 0.000 1.146 5 G CA 0.854 45.981 45.100 0.045 0.000 0.769 5 G HN 0.361 nan 8.290 nan 0.000 0.547 6 E N -0.354 119.825 120.200 -0.035 0.000 2.047 6 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 6 E C 2.200 178.747 176.600 -0.088 0.000 0.987 6 E CA 0.806 57.131 56.400 -0.124 0.000 0.799 6 E CB -0.237 29.302 29.700 -0.267 0.000 0.752 6 E HN 0.695 nan 8.360 nan 0.000 0.449 7 W N 1.678 122.993 121.300 0.025 0.000 2.325 7 W HA -0.220 4.439 4.660 -0.001 0.000 0.299 7 W C 2.495 179.044 176.519 0.050 0.000 1.215 7 W CA 0.782 58.146 57.345 0.031 0.000 1.244 7 W CB -0.049 29.426 29.460 0.025 0.000 1.140 7 W HN 0.153 nan 8.180 nan 0.000 0.523 8 Q N 0.048 120.006 119.800 0.265 0.000 2.084 8 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 8 Q C 2.217 178.333 176.000 0.193 0.000 0.978 8 Q CA 1.490 57.410 55.803 0.194 0.000 0.844 8 Q CB -0.679 28.130 28.738 0.119 0.000 0.898 8 Q HN 0.424 nan 8.270 nan 0.000 0.426 9 L N -0.060 121.248 121.223 0.141 0.000 2.083 9 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 9 L C 2.373 179.375 176.870 0.221 0.000 1.083 9 L CA 0.745 55.677 54.840 0.153 0.000 0.752 9 L CB -0.415 41.686 42.059 0.071 0.000 0.899 9 L HN 0.078 nan 8.230 nan 0.000 0.433 10 V N -0.039 119.994 119.914 0.199 0.000 2.427 10 V HA -0.247 3.873 4.120 -0.002 0.000 0.248 10 V C 2.175 178.441 176.094 0.286 0.000 1.051 10 V CA 1.480 63.922 62.300 0.237 0.000 1.048 10 V CB -0.250 31.695 31.823 0.204 0.000 0.666 10 V HN 0.370 nan 8.190 nan 0.000 0.456 11 L N -0.844 120.550 121.223 0.286 0.000 2.492 11 L HA -0.021 4.318 4.340 -0.002 0.000 0.223 11 L C 2.344 179.357 176.870 0.237 0.000 1.132 11 L CA 0.746 55.741 54.840 0.259 0.000 0.850 11 L CB -0.534 41.650 42.059 0.209 0.000 0.966 11 L HN 0.444 nan 8.230 nan 0.000 0.454 12 H N -0.597 118.558 119.070 0.141 0.000 2.384 12 H HA -0.076 4.479 4.556 -0.002 0.000 0.300 12 H C 2.011 177.376 175.328 0.061 0.000 1.057 12 H CA 1.480 57.581 56.048 0.090 0.000 1.370 12 H CB 0.238 30.048 29.762 0.080 0.000 1.417 12 H HN 0.016 nan 8.280 nan 0.000 0.527 13 V N 0.255 120.184 119.914 0.024 0.000 2.719 13 V HA -0.103 4.016 4.120 -0.002 0.000 0.252 13 V C 1.978 177.956 176.094 -0.193 0.000 1.065 13 V CA 1.242 63.459 62.300 -0.137 0.000 1.086 13 V CB -0.517 31.374 31.823 0.112 0.000 0.700 13 V HN 0.682 nan 8.190 nan 0.000 0.467 14 W N 0.475 121.680 121.300 -0.159 0.000 2.402 14 W HA -0.130 4.530 4.660 -0.001 0.000 0.286 14 W C 2.183 178.575 176.519 -0.212 0.000 1.221 14 W CA 1.365 58.607 57.345 -0.172 0.000 1.257 14 W CB -0.141 29.279 29.460 -0.067 0.000 1.120 14 W HN 0.415 nan 8.180 nan 0.000 0.551 15 A N 0.626 123.381 122.820 -0.109 0.000 2.015 15 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 15 A C 1.957 179.364 177.584 -0.295 0.000 1.163 15 A CA 1.330 53.274 52.037 -0.156 0.000 0.646 15 A CB -0.415 18.529 19.000 -0.093 0.000 0.806 15 A HN 0.059 nan 8.150 nan 0.000 0.448 16 K N -0.343 119.798 120.400 -0.433 0.000 2.044 16 K HA 0.041 4.360 4.320 -0.002 0.000 0.204 16 K C 1.957 178.224 176.600 -0.556 0.000 1.049 16 K CA 1.121 57.132 56.287 -0.461 0.000 0.945 16 K CB -1.169 30.934 32.500 -0.661 0.000 0.724 16 K HN 0.298 nan 8.250 nan 0.000 0.440 17 V N 2.413 121.797 119.914 -0.884 0.000 2.324 17 V HA -0.244 3.875 4.120 -0.002 0.000 0.250 17 V C 2.008 177.558 176.094 -0.907 0.000 1.060 17 V CA 1.842 63.370 62.300 -1.287 0.000 1.042 17 V CB -0.520 30.346 31.823 -1.594 0.000 0.650 17 V HN 0.401 nan 8.190 nan 0.000 0.450 18 E N -0.171 119.608 120.200 -0.701 0.000 2.472 18 E HA -0.097 4.252 4.350 -0.002 0.000 0.200 18 E C 2.150 178.616 176.600 -0.223 0.000 1.046 18 E CA 0.796 56.959 56.400 -0.395 0.000 0.871 18 E CB -0.204 29.340 29.700 -0.259 0.000 0.806 18 E HN 0.650 nan 8.360 nan 0.000 0.533 19 A N 1.284 123.984 122.820 -0.200 0.000 2.066 19 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 19 A C 0.992 178.550 177.584 -0.044 0.000 1.157 19 A CA 0.951 52.934 52.037 -0.090 0.000 0.670 19 A CB 0.301 19.272 19.000 -0.050 0.000 0.804 19 A HN 0.087 nan 8.150 nan 0.000 0.453 20 D N -1.180 119.205 120.400 -0.025 0.000 2.586 20 D HA 0.330 4.969 4.640 -0.002 0.000 0.254 20 D C 0.612 176.967 176.300 0.091 0.000 1.248 20 D CA -0.271 53.765 54.000 0.060 0.000 0.843 20 D CB 0.546 41.420 40.800 0.123 0.000 1.332 20 D HN -0.120 nan 8.370 nan 0.000 0.523 21 V N 1.820 121.723 119.914 -0.019 0.000 2.427 21 V HA -0.109 4.010 4.120 -0.002 0.000 0.248 21 V C 2.527 178.634 176.094 0.022 0.000 1.051 21 V CA 2.048 64.323 62.300 -0.042 0.000 1.048 21 V CB -0.576 31.215 31.823 -0.053 0.000 0.666 21 V HN 0.561 nan 8.190 nan 0.000 0.456 22 A N 0.650 123.480 122.820 0.017 0.000 1.898 22 A HA -0.048 4.271 4.320 -0.002 0.000 0.216 22 A C 2.420 180.003 177.584 -0.003 0.000 1.181 22 A CA 1.838 53.880 52.037 0.008 0.000 0.620 22 A CB -1.181 17.818 19.000 -0.002 0.000 0.819 22 A HN 0.507 nan 8.150 nan 0.000 0.442 23 G N -1.114 107.682 108.800 -0.006 0.000 2.418 23 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 23 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 23 G C 1.385 176.219 174.900 -0.111 0.000 1.158 23 G CA 1.339 46.394 45.100 -0.074 0.000 0.771 23 G HN 0.676 nan 8.290 nan 0.000 0.545 24 H N 0.225 119.242 119.070 -0.089 0.000 2.326 24 H HA 0.049 4.604 4.556 -0.002 0.000 0.301 24 H C 2.857 178.140 175.328 -0.076 0.000 1.081 24 H CA 1.344 57.335 56.048 -0.094 0.000 1.334 24 H CB -0.550 29.128 29.762 -0.141 0.000 1.385 24 H HN 0.338 nan 8.280 nan 0.000 0.504 25 G N 0.350 109.187 108.800 0.062 0.000 2.529 25 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.219 25 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.219 25 G C 1.497 176.373 174.900 -0.039 0.000 1.177 25 G CA 1.144 46.255 45.100 0.018 0.000 0.773 25 G HN 0.415 nan 8.290 nan 0.000 0.573 26 Q N -0.028 119.736 119.800 -0.059 0.000 2.002 26 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 26 Q C 2.427 178.364 176.000 -0.105 0.000 0.988 26 Q CA 1.580 57.326 55.803 -0.095 0.000 0.843 26 Q CB -0.240 28.443 28.738 -0.093 0.000 0.908 26 Q HN 0.339 nan 8.270 nan 0.000 0.420 27 D N 0.508 120.849 120.400 -0.099 0.000 2.133 27 D HA -0.191 4.448 4.640 -0.002 0.000 0.192 27 D C 1.790 178.040 176.300 -0.083 0.000 1.001 27 D CA 1.193 55.136 54.000 -0.094 0.000 0.844 27 D CB -0.261 40.471 40.800 -0.114 0.000 0.944 27 D HN 0.229 nan 8.370 nan 0.000 0.447 28 I N 0.156 120.689 120.570 -0.062 0.000 2.226 28 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 28 I C 2.378 178.389 176.117 -0.176 0.000 1.100 28 I CA 0.685 61.950 61.300 -0.057 0.000 1.374 28 I CB -0.081 37.925 38.000 0.009 0.000 1.057 28 I HN 0.020 nan 8.210 nan 0.000 0.413 29 L N 0.059 121.128 121.223 -0.257 0.000 2.141 29 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 29 L C 2.442 178.880 176.870 -0.720 0.000 1.094 29 L CA 1.270 55.761 54.840 -0.582 0.000 0.763 29 L CB -0.284 41.488 42.059 -0.478 0.000 0.908 29 L HN 0.253 nan 8.230 nan 0.000 0.437 30 I N -0.277 120.111 120.570 -0.303 0.000 2.286 30 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 30 I C 2.760 178.793 176.117 -0.141 0.000 1.104 30 I CA 0.895 62.117 61.300 -0.131 0.000 1.397 30 I CB -0.187 37.770 38.000 -0.071 0.000 1.072 30 I HN 0.229 nan 8.210 nan 0.000 0.417 31 R N 1.475 121.879 120.500 -0.160 0.000 2.096 31 R HA -0.215 4.124 4.340 -0.002 0.000 0.235 31 R C 2.213 178.421 176.300 -0.155 0.000 1.127 31 R CA 1.586 57.593 56.100 -0.155 0.000 0.968 31 R CB -0.598 29.624 30.300 -0.131 0.000 0.861 31 R HN 0.268 nan 8.270 nan 0.000 0.440 32 L N -0.103 120.996 121.223 -0.208 0.000 1.994 32 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 32 L C 1.768 178.622 176.870 -0.027 0.000 1.071 32 L CA 1.788 56.547 54.840 -0.136 0.000 0.745 32 L CB -0.656 41.233 42.059 -0.283 0.000 0.892 32 L HN 0.155 nan 8.230 nan 0.000 0.431 33 F N 0.406 120.346 119.950 -0.016 0.000 2.171 33 F HA -0.133 4.392 4.527 -0.002 0.000 0.300 33 F C 2.398 178.154 175.800 -0.075 0.000 1.090 33 F CA 1.173 59.154 58.000 -0.031 0.000 1.293 33 F CB -1.143 37.830 39.000 -0.045 0.000 1.013 33 F HN 0.111 nan 8.300 nan 0.000 0.486 34 K N -0.152 120.293 120.400 0.076 0.000 2.001 34 K HA -0.093 4.226 4.320 -0.002 0.000 0.208 34 K C 2.252 178.783 176.600 -0.115 0.000 1.048 34 K CA 1.626 57.898 56.287 -0.025 0.000 0.932 34 K CB -0.654 31.805 32.500 -0.069 0.000 0.715 34 K HN 0.112 nan 8.250 nan 0.000 0.437 35 S N 0.035 115.614 115.700 -0.202 0.000 2.399 35 S HA -0.083 4.386 4.470 -0.002 0.000 0.231 35 S C 0.480 174.677 174.600 -0.671 0.000 1.022 35 S CA 0.891 58.825 58.200 -0.443 0.000 0.983 35 S CB -0.084 62.809 63.200 -0.511 0.000 0.803 35 S HN 0.315 nan 8.310 nan 0.000 0.480 36 H N -0.514 118.448 119.070 -0.180 0.000 2.761 36 H HA 0.236 4.791 4.556 -0.002 0.000 0.263 36 H C -2.473 172.820 175.328 -0.059 0.000 1.292 36 H CA -1.628 54.281 56.048 -0.232 0.000 1.540 36 H CB 1.111 30.567 29.762 -0.510 0.000 1.569 36 H HN 0.150 nan 8.280 nan 0.000 0.510 37 P HA -0.140 nan 4.420 nan 0.000 0.226 37 P C 1.614 178.953 177.300 0.064 0.000 1.153 37 P CA 0.847 63.981 63.100 0.057 0.000 0.777 37 P CB 0.433 32.140 31.700 0.012 0.000 0.794 38 E N 0.192 120.435 120.200 0.071 0.000 2.268 38 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 38 E C 1.372 178.024 176.600 0.087 0.000 0.995 38 E CA 1.867 58.326 56.400 0.099 0.000 0.836 38 E CB -1.605 28.191 29.700 0.161 0.000 0.763 38 E HN 0.310 nan 8.360 nan 0.000 0.491 39 T N -0.341 114.223 114.554 0.017 0.000 2.915 39 T HA -0.086 4.263 4.350 -0.002 0.000 0.269 39 T C 1.915 176.822 174.700 0.344 0.000 1.071 39 T CA 0.813 62.946 62.100 0.055 0.000 1.132 39 T CB -0.315 68.597 68.868 0.073 0.000 0.878 39 T HN 0.129 nan 8.240 nan 0.000 0.479 40 L N 1.315 122.635 121.223 0.162 0.000 2.362 40 L HA 0.169 4.508 4.340 -0.002 0.000 0.219 40 L C 2.230 179.119 176.870 0.031 0.000 1.134 40 L CA 1.428 56.166 54.840 -0.169 0.000 0.807 40 L CB -0.701 41.054 42.059 -0.507 0.000 0.927 40 L HN 0.292 nan 8.230 nan 0.000 0.447 41 E N -0.870 119.384 120.200 0.089 0.000 2.347 41 E HA -0.142 4.207 4.350 -0.002 0.000 0.196 41 E C 1.526 178.181 176.600 0.092 0.000 1.008 41 E CA 0.340 56.790 56.400 0.083 0.000 0.852 41 E CB 0.110 29.870 29.700 0.099 0.000 0.783 41 E HN 0.362 nan 8.360 nan 0.000 0.505 42 K N 0.063 120.542 120.400 0.132 0.000 2.366 42 K HA 0.005 4.324 4.320 -0.002 0.000 0.198 42 K C 0.017 176.494 176.600 -0.206 0.000 1.044 42 K CA 0.429 56.706 56.287 -0.017 0.000 0.973 42 K CB 0.085 32.569 32.500 -0.026 0.000 0.767 42 K HN 0.056 nan 8.250 nan 0.000 0.475 43 F N 1.497 121.386 119.950 -0.102 0.000 2.351 43 F HA 0.111 4.637 4.527 -0.002 0.000 0.362 43 F C 0.980 176.597 175.800 -0.305 0.000 1.131 43 F CA -0.681 57.141 58.000 -0.298 0.000 1.187 43 F CB 0.903 39.598 39.000 -0.508 0.000 1.434 43 F HN -0.124 nan 8.300 nan 0.000 0.553 44 D N 1.021 121.361 120.400 -0.100 0.000 2.221 44 D HA -0.183 4.456 4.640 -0.002 0.000 0.204 44 D C 2.107 178.377 176.300 -0.050 0.000 0.982 44 D CA 1.236 55.205 54.000 -0.052 0.000 0.857 44 D CB 0.077 40.852 40.800 -0.042 0.000 0.934 44 D HN 0.484 nan 8.370 nan 0.000 0.475 45 R N -0.972 119.429 120.500 -0.165 0.000 2.310 45 R HA 0.110 4.449 4.340 -0.002 0.000 0.202 45 R C 0.608 176.967 176.300 0.098 0.000 0.933 45 R CA 0.705 56.764 56.100 -0.067 0.000 1.054 45 R CB -0.096 30.169 30.300 -0.059 0.000 0.985 45 R HN 0.072 nan 8.270 nan 0.000 0.489 46 F N 0.269 120.316 119.950 0.161 0.000 2.658 46 F HA 0.381 4.907 4.527 -0.002 0.000 0.293 46 F C 1.582 177.294 175.800 -0.147 0.000 0.986 46 F CA -1.175 56.822 58.000 -0.005 0.000 1.182 46 F CB -0.513 38.379 39.000 -0.181 0.000 0.965 46 F HN -0.163 nan 8.300 nan 0.000 0.659 47 K N 0.684 121.130 120.400 0.077 0.000 2.393 47 K HA -0.332 3.987 4.320 -0.002 0.000 0.213 47 K C 1.925 178.493 176.600 -0.053 0.000 0.942 47 K CA 2.608 58.906 56.287 0.019 0.000 0.932 47 K CB -0.853 31.700 32.500 0.088 0.000 1.087 47 K HN 0.467 nan 8.250 nan 0.000 0.504 48 H N 0.392 119.471 119.070 0.016 0.000 2.518 48 H HA -0.023 4.532 4.556 -0.002 0.000 0.289 48 H C 0.685 176.013 175.328 -0.001 0.000 1.051 48 H CA 0.458 56.511 56.048 0.009 0.000 1.280 48 H CB -1.064 28.709 29.762 0.018 0.000 1.380 48 H HN 0.151 nan 8.280 nan 0.000 0.566 49 L N 1.708 122.522 121.223 -0.682 0.000 2.559 49 L HA -0.013 4.326 4.340 -0.002 0.000 0.274 49 L C 1.238 177.985 176.870 -0.206 0.000 1.205 49 L CA 0.339 54.932 54.840 -0.413 0.000 0.907 49 L CB 0.586 42.431 42.059 -0.356 0.000 1.153 49 L HN 0.153 nan 8.230 nan 0.000 0.490 50 K N 0.779 121.103 120.400 -0.126 0.000 2.335 50 K HA 0.088 4.407 4.320 -0.002 0.000 0.195 50 K C 0.643 177.207 176.600 -0.061 0.000 1.058 50 K CA 0.466 56.709 56.287 -0.074 0.000 0.988 50 K CB 0.553 33.029 32.500 -0.040 0.000 0.880 50 K HN 0.820 nan 8.250 nan 0.000 0.513 51 T N -2.663 111.854 114.554 -0.061 0.000 2.888 51 T HA 0.215 4.564 4.350 -0.002 0.000 0.288 51 T C 0.753 175.424 174.700 -0.048 0.000 1.063 51 T CA -0.885 61.187 62.100 -0.046 0.000 1.010 51 T CB 2.015 70.861 68.868 -0.036 0.000 1.214 51 T HN 0.039 nan 8.240 nan 0.000 0.533 52 E N -0.099 120.078 120.200 -0.038 0.000 2.208 52 E HA -0.006 4.343 4.350 -0.002 0.000 0.193 52 E C 2.118 178.692 176.600 -0.044 0.000 0.988 52 E CA 0.985 57.363 56.400 -0.037 0.000 0.828 52 E CB -0.450 29.229 29.700 -0.035 0.000 0.763 52 E HN 0.724 nan 8.360 nan 0.000 0.478 53 A N 0.912 123.708 122.820 -0.040 0.000 1.929 53 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 53 A C 1.906 179.463 177.584 -0.045 0.000 1.176 53 A CA 1.326 53.339 52.037 -0.039 0.000 0.628 53 A CB -0.351 18.630 19.000 -0.031 0.000 0.816 53 A HN 0.272 nan 8.150 nan 0.000 0.444 54 E N -0.762 119.408 120.200 -0.050 0.000 2.106 54 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 54 E C 2.023 178.572 176.600 -0.084 0.000 0.984 54 E CA 1.266 57.631 56.400 -0.059 0.000 0.806 54 E CB -0.200 29.459 29.700 -0.069 0.000 0.750 54 E HN 0.651 nan 8.360 nan 0.000 0.458 55 M N 0.040 119.584 119.600 -0.092 0.000 2.175 55 M HA -0.143 4.336 4.480 -0.002 0.000 0.264 55 M C 2.111 178.346 176.300 -0.109 0.000 1.063 55 M CA 1.201 56.432 55.300 -0.115 0.000 1.119 55 M CB 0.048 32.609 32.600 -0.065 0.000 1.377 55 M HN -0.152 nan 8.290 nan 0.000 0.415 56 K N 0.483 120.835 120.400 -0.079 0.000 2.147 56 K HA -0.018 4.301 4.320 -0.002 0.000 0.205 56 K C 1.570 178.128 176.600 -0.071 0.000 1.049 56 K CA 1.389 57.632 56.287 -0.074 0.000 0.936 56 K CB -0.154 32.310 32.500 -0.059 0.000 0.722 56 K HN 0.291 nan 8.250 nan 0.000 0.446 57 A N -0.140 122.642 122.820 -0.063 0.000 2.307 57 A HA 0.101 4.420 4.320 -0.002 0.000 0.218 57 A C 0.522 178.076 177.584 -0.050 0.000 1.228 57 A CA -0.036 51.972 52.037 -0.048 0.000 0.857 57 A CB -0.007 18.974 19.000 -0.032 0.000 0.897 57 A HN 0.143 nan 8.150 nan 0.000 0.495 58 S N -0.340 115.310 115.700 -0.084 0.000 2.452 58 S HA 0.309 4.778 4.470 -0.002 0.000 0.284 58 S C 0.721 175.269 174.600 -0.087 0.000 1.171 58 S CA -0.318 57.832 58.200 -0.085 0.000 1.064 58 S CB 1.120 64.231 63.200 -0.149 0.000 0.967 58 S HN 0.363 nan 8.310 nan 0.000 0.484 59 E N 3.334 123.515 120.200 -0.033 0.000 2.285 59 E HA -0.018 4.331 4.350 -0.002 0.000 0.194 59 E C 0.854 177.451 176.600 -0.005 0.000 0.997 59 E CA 1.155 57.544 56.400 -0.018 0.000 0.845 59 E CB 0.076 29.780 29.700 0.007 0.000 0.782 59 E HN 0.729 nan 8.360 nan 0.000 0.491 60 D N -0.274 120.137 120.400 0.018 0.000 2.137 60 D HA -0.097 4.542 4.640 -0.002 0.000 0.202 60 D C 1.908 178.186 176.300 -0.037 0.000 0.970 60 D CA 0.491 54.559 54.000 0.114 0.000 0.837 60 D CB -0.173 40.826 40.800 0.333 0.000 0.981 60 D HN 0.223 nan 8.370 nan 0.000 0.475 61 L N 0.846 121.776 121.223 -0.488 0.000 2.083 61 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 61 L C 2.174 178.869 176.870 -0.291 0.000 1.083 61 L CA 1.442 55.770 54.840 -0.854 0.000 0.752 61 L CB -0.065 41.459 42.059 -0.893 0.000 0.899 61 L HN -0.090 nan 8.230 nan 0.000 0.433 62 K N 0.014 120.313 120.400 -0.169 0.000 2.097 62 K HA -0.201 4.118 4.320 -0.002 0.000 0.205 62 K C 2.049 178.639 176.600 -0.017 0.000 1.050 62 K CA 1.327 57.565 56.287 -0.082 0.000 0.938 62 K CB 0.037 32.501 32.500 -0.061 0.000 0.718 62 K HN 0.351 nan 8.250 nan 0.000 0.442 63 K N -0.269 120.141 120.400 0.018 0.000 2.057 63 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 63 K C 2.180 178.846 176.600 0.111 0.000 1.050 63 K CA 1.349 57.678 56.287 0.069 0.000 0.935 63 K CB -0.283 32.273 32.500 0.095 0.000 0.715 63 K HN 0.311 nan 8.250 nan 0.000 0.439 64 G N 0.719 109.617 108.800 0.163 0.000 2.432 64 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.219 64 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.219 64 G C 1.523 176.525 174.900 0.171 0.000 1.135 64 G CA 0.999 46.245 45.100 0.244 0.000 0.767 64 G HN 0.423 nan 8.290 nan 0.000 0.550 65 G N 0.384 109.233 108.800 0.081 0.000 2.402 65 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.216 65 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.216 65 G C 1.765 176.712 174.900 0.077 0.000 1.162 65 G CA 1.127 46.260 45.100 0.056 0.000 0.777 65 G HN 0.305 nan 8.290 nan 0.000 0.539 66 V N 0.961 120.915 119.914 0.067 0.000 2.295 66 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 66 V C 3.175 179.324 176.094 0.093 0.000 1.049 66 V CA 2.358 64.698 62.300 0.067 0.000 1.024 66 V CB -0.887 30.967 31.823 0.052 0.000 0.648 66 V HN 0.383 nan 8.190 nan 0.000 0.447 67 T N 0.353 114.974 114.554 0.110 0.000 2.720 67 T HA -0.208 4.141 4.350 -0.002 0.000 0.268 67 T C 1.988 176.770 174.700 0.137 0.000 1.037 67 T CA 1.762 63.937 62.100 0.126 0.000 1.144 67 T CB -0.388 68.569 68.868 0.149 0.000 0.864 67 T HN 0.584 nan 8.240 nan 0.000 0.444 68 A N 0.784 123.697 122.820 0.155 0.000 1.897 68 A HA 0.144 4.463 4.320 -0.002 0.000 0.215 68 A C 2.302 179.963 177.584 0.127 0.000 1.181 68 A CA 0.873 53.003 52.037 0.154 0.000 0.620 68 A CB -0.608 18.504 19.000 0.186 0.000 0.821 68 A HN 0.447 nan 8.150 nan 0.000 0.443 69 L N -0.781 120.530 121.223 0.147 0.000 2.072 69 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 69 L C 2.746 179.758 176.870 0.237 0.000 1.079 69 L CA 1.678 56.649 54.840 0.219 0.000 0.752 69 L CB -0.944 41.228 42.059 0.188 0.000 0.906 69 L HN 0.342 nan 8.230 nan 0.000 0.436 70 T N 0.234 114.884 114.554 0.160 0.000 2.684 70 T HA -0.206 4.143 4.350 -0.002 0.000 0.267 70 T C 1.993 176.753 174.700 0.100 0.000 1.036 70 T CA 1.500 63.684 62.100 0.140 0.000 1.148 70 T CB -0.225 68.702 68.868 0.098 0.000 0.863 70 T HN 0.447 nan 8.240 nan 0.000 0.436 71 A N 1.092 123.956 122.820 0.074 0.000 1.933 71 A HA -0.008 4.311 4.320 -0.002 0.000 0.218 71 A C 2.241 179.794 177.584 -0.052 0.000 1.175 71 A CA 1.278 53.332 52.037 0.028 0.000 0.628 71 A CB -0.744 18.280 19.000 0.041 0.000 0.814 71 A HN 0.409 nan 8.150 nan 0.000 0.444 72 L N 0.158 121.328 121.223 -0.090 0.000 2.027 72 L HA 0.017 4.356 4.340 -0.002 0.000 0.206 72 L C 2.387 179.049 176.870 -0.347 0.000 1.074 72 L CA 2.344 57.015 54.840 -0.282 0.000 0.745 72 L CB -1.193 40.701 42.059 -0.276 0.000 0.898 72 L HN 0.286 nan 8.230 nan 0.000 0.433 73 G N -0.909 107.785 108.800 -0.176 0.000 2.469 73 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 73 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 73 G C 1.549 176.341 174.900 -0.181 0.000 1.136 73 G CA 0.829 45.783 45.100 -0.243 0.000 0.759 73 G HN 0.650 nan 8.290 nan 0.000 0.562 74 A N 0.058 122.832 122.820 -0.076 0.000 2.066 74 A HA 0.243 4.562 4.320 -0.002 0.000 0.218 74 A C 2.322 179.861 177.584 -0.075 0.000 1.157 74 A CA 0.805 52.812 52.037 -0.050 0.000 0.670 74 A CB -0.181 18.816 19.000 -0.005 0.000 0.804 74 A HN 0.393 nan 8.150 nan 0.000 0.453 75 I N -0.598 119.901 120.570 -0.118 0.000 2.333 75 I HA -0.160 4.009 4.170 -0.002 0.000 0.246 75 I C 2.197 178.264 176.117 -0.084 0.000 1.106 75 I CA 0.779 62.034 61.300 -0.075 0.000 1.411 75 I CB -0.169 37.740 38.000 -0.152 0.000 1.082 75 I HN 0.258 nan 8.210 nan 0.000 0.420 76 L N 0.402 121.499 121.223 -0.209 0.000 2.131 76 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 76 L C 2.313 179.041 176.870 -0.236 0.000 1.092 76 L CA 1.393 56.131 54.840 -0.170 0.000 0.759 76 L CB -0.529 41.320 42.059 -0.350 0.000 0.903 76 L HN 0.159 nan 8.230 nan 0.000 0.435 77 K N -0.342 119.932 120.400 -0.210 0.000 2.362 77 K HA -0.111 4.208 4.320 -0.002 0.000 0.200 77 K C 1.931 178.399 176.600 -0.220 0.000 1.046 77 K CA 0.569 56.751 56.287 -0.174 0.000 0.952 77 K CB 0.117 32.562 32.500 -0.093 0.000 0.753 77 K HN 0.042 nan 8.250 nan 0.000 0.466 78 K N 0.875 121.151 120.400 -0.207 0.000 2.288 78 K HA -0.031 4.288 4.320 -0.002 0.000 0.201 78 K C 0.201 176.596 176.600 -0.340 0.000 1.048 78 K CA 0.707 56.886 56.287 -0.179 0.000 0.956 78 K CB 0.029 32.494 32.500 -0.059 0.000 0.746 78 K HN 0.075 nan 8.250 nan 0.000 0.461 79 K N -0.853 119.078 120.400 -0.782 0.000 3.167 79 K HA -0.225 4.094 4.320 -0.002 0.000 0.272 79 K C 0.607 176.639 176.600 -0.947 0.000 1.137 79 K CA 0.249 55.502 56.287 -1.723 0.000 0.800 79 K CB -1.775 29.908 32.500 -1.363 0.000 1.253 79 K HN 0.457 nan 8.250 nan 0.000 0.497 80 G N -0.479 108.036 108.800 -0.475 0.000 2.284 80 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.216 80 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.216 80 G C -0.164 174.285 174.900 -0.753 0.000 1.009 80 G CA 0.159 45.028 45.100 -0.385 0.000 0.625 80 G HN 0.496 nan 8.290 nan 0.000 0.501 81 H N 1.541 120.385 119.070 -0.377 0.000 2.680 81 H HA 0.456 5.011 4.556 -0.001 0.000 0.224 81 H C 1.319 176.509 175.328 -0.229 0.000 1.866 81 H CA 0.416 56.295 56.048 -0.281 0.000 1.302 81 H CB -0.450 29.206 29.762 -0.177 0.000 1.709 81 H HN 0.749 nan 8.280 nan 0.000 0.537 82 H N 0.188 119.287 119.070 0.048 0.000 2.674 82 H HA 0.061 4.616 4.556 -0.002 0.000 0.274 82 H C 0.863 176.220 175.328 0.049 0.000 1.121 82 H CA -0.094 55.979 56.048 0.041 0.000 1.132 82 H CB 0.613 30.398 29.762 0.038 0.000 1.606 82 H HN 0.472 nan 8.280 nan 0.000 0.558 83 E N 1.900 122.227 120.200 0.211 0.000 2.130 83 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 83 E C 1.920 178.601 176.600 0.134 0.000 0.998 83 E CA 1.378 57.894 56.400 0.192 0.000 0.806 83 E CB -0.444 29.318 29.700 0.103 0.000 0.738 83 E HN 0.507 nan 8.360 nan 0.000 0.459 84 A N 1.418 124.299 122.820 0.102 0.000 1.897 84 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 84 A C 2.043 179.676 177.584 0.081 0.000 1.181 84 A CA 1.503 53.586 52.037 0.076 0.000 0.620 84 A CB -0.381 18.652 19.000 0.055 0.000 0.821 84 A HN 0.183 nan 8.150 nan 0.000 0.443 85 E N -0.362 119.896 120.200 0.097 0.000 2.118 85 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 85 E C 1.702 178.350 176.600 0.080 0.000 0.992 85 E CA 0.823 57.273 56.400 0.083 0.000 0.804 85 E CB -0.319 29.432 29.700 0.085 0.000 0.741 85 E HN 0.435 nan 8.360 nan 0.000 0.458 86 L N 0.693 121.972 121.223 0.092 0.000 2.291 86 L HA -0.077 4.262 4.340 -0.002 0.000 0.214 86 L C 1.699 178.607 176.870 0.064 0.000 1.120 86 L CA 1.467 56.345 54.840 0.063 0.000 0.799 86 L CB -0.140 41.941 42.059 0.037 0.000 0.925 86 L HN -0.001 nan 8.230 nan 0.000 0.446 87 K N -0.147 120.295 120.400 0.070 0.000 2.002 87 K HA -0.119 4.200 4.320 -0.002 0.000 0.209 87 K C -0.489 176.149 176.600 0.064 0.000 1.048 87 K CA 1.757 58.082 56.287 0.063 0.000 0.930 87 K CB -1.147 31.386 32.500 0.055 0.000 0.714 87 K HN 0.339 nan 8.250 nan 0.000 0.438 88 P HA -0.130 nan 4.420 nan 0.000 0.222 88 P C 1.443 178.803 177.300 0.100 0.000 1.153 88 P CA 0.925 64.065 63.100 0.068 0.000 0.798 88 P CB 0.098 31.837 31.700 0.065 0.000 0.796 89 L N 0.139 121.424 121.223 0.103 0.000 2.109 89 L HA 0.078 4.417 4.340 -0.002 0.000 0.207 89 L C 2.399 179.360 176.870 0.153 0.000 1.086 89 L CA 1.826 56.736 54.840 0.117 0.000 0.760 89 L CB -1.372 40.720 42.059 0.056 0.000 0.910 89 L HN -0.119 nan 8.230 nan 0.000 0.437 90 A N -0.990 121.911 122.820 0.136 0.000 1.929 90 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 90 A C 2.308 179.995 177.584 0.171 0.000 1.176 90 A CA 1.469 53.644 52.037 0.230 0.000 0.628 90 A CB -0.612 18.501 19.000 0.188 0.000 0.816 90 A HN 0.643 nan 8.150 nan 0.000 0.444 91 Q N 0.487 120.338 119.800 0.084 0.000 2.050 91 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 91 Q C 2.253 178.213 176.000 -0.067 0.000 0.980 91 Q CA 2.417 58.214 55.803 -0.010 0.000 0.840 91 Q CB -0.210 28.521 28.738 -0.012 0.000 0.898 91 Q HN 0.750 nan 8.270 nan 0.000 0.424 92 S N -0.963 114.739 115.700 0.003 0.000 2.428 92 S HA -0.150 4.319 4.470 -0.002 0.000 0.230 92 S C 1.440 175.876 174.600 -0.275 0.000 1.014 92 S CA 1.169 59.265 58.200 -0.173 0.000 0.957 92 S CB -0.408 62.742 63.200 -0.082 0.000 0.784 92 S HN 0.502 nan 8.310 nan 0.000 0.499 93 H N 1.536 120.591 119.070 -0.025 0.000 2.436 93 H HA 0.463 5.017 4.556 -0.002 0.000 0.294 93 H C 2.391 177.574 175.328 -0.242 0.000 1.048 93 H CA 0.964 57.063 56.048 0.085 0.000 1.353 93 H CB -0.464 29.468 29.762 0.284 0.000 1.414 93 H HN 0.567 nan 8.280 nan 0.000 0.536 94 A N -0.482 122.105 122.820 -0.388 0.000 1.935 94 A HA -0.051 4.268 4.320 -0.002 0.000 0.214 94 A C 2.077 179.099 177.584 -0.936 0.000 1.178 94 A CA 1.723 53.075 52.037 -1.141 0.000 0.640 94 A CB -0.268 18.014 19.000 -1.197 0.000 0.825 94 A HN 0.394 nan 8.150 nan 0.000 0.447 95 T N -1.177 113.051 114.554 -0.543 0.000 3.046 95 T HA 0.040 4.390 4.350 -0.002 0.000 0.242 95 T C 1.954 176.433 174.700 -0.368 0.000 1.018 95 T CA 1.285 63.142 62.100 -0.406 0.000 1.131 95 T CB 0.055 68.763 68.868 -0.265 0.000 0.904 95 T HN 0.348 nan 8.240 nan 0.000 0.459 96 K N 1.055 121.187 120.400 -0.447 0.000 2.099 96 K HA 0.040 4.359 4.320 -0.002 0.000 0.203 96 K C 1.916 178.246 176.600 -0.450 0.000 1.047 96 K CA 1.222 57.223 56.287 -0.477 0.000 0.963 96 K CB -0.359 31.766 32.500 -0.624 0.000 0.759 96 K HN 0.348 nan 8.250 nan 0.000 0.451 97 H N 0.366 119.264 119.070 -0.287 0.000 2.520 97 H HA 0.262 4.816 4.556 -0.002 0.000 0.279 97 H C -0.091 175.085 175.328 -0.254 0.000 0.990 97 H CA 0.483 56.351 56.048 -0.299 0.000 1.288 97 H CB 0.193 29.695 29.762 -0.435 0.000 1.446 97 H HN 0.018 nan 8.280 nan 0.000 0.538 98 K N 0.778 121.037 120.400 -0.234 0.000 3.851 98 K HA -0.100 4.219 4.320 -0.002 0.000 0.284 98 K C -1.198 175.368 176.600 -0.057 0.000 1.048 98 K CA 0.054 56.179 56.287 -0.270 0.000 0.862 98 K CB -1.150 31.262 32.500 -0.146 0.000 1.439 98 K HN 0.149 nan 8.250 nan 0.000 0.446 99 I N 1.998 122.579 120.570 0.019 0.000 2.321 99 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 99 I C -1.803 174.482 176.117 0.280 0.000 0.998 99 I CA -2.773 58.620 61.300 0.154 0.000 1.227 99 I CB 0.616 38.800 38.000 0.307 0.000 1.368 99 I HN 0.044 nan 8.210 nan 0.000 0.466 100 P HA 0.232 nan 4.420 nan 0.000 0.275 100 P C 1.163 178.458 177.300 -0.008 0.000 1.228 100 P CA -0.452 62.621 63.100 -0.045 0.000 0.786 100 P CB 1.387 32.855 31.700 -0.387 0.000 0.927 101 I N 1.443 122.014 120.570 0.002 0.000 2.315 101 I HA -0.252 3.917 4.170 -0.002 0.000 0.251 101 I C 2.154 178.180 176.117 -0.151 0.000 1.125 101 I CA 1.824 63.059 61.300 -0.109 0.000 1.392 101 I CB -1.389 36.518 38.000 -0.155 0.000 1.065 101 I HN 0.462 nan 8.210 nan 0.000 0.424 102 K N 0.996 121.270 120.400 -0.209 0.000 2.063 102 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 102 K C 2.108 178.404 176.600 -0.507 0.000 1.048 102 K CA 1.614 57.684 56.287 -0.362 0.000 0.928 102 K CB -0.443 31.851 32.500 -0.344 0.000 0.713 102 K HN 0.161 nan 8.250 nan 0.000 0.442 103 Y N 0.719 120.769 120.300 -0.417 0.000 2.274 103 Y HA -0.072 4.477 4.550 -0.002 0.000 0.290 103 Y C 1.910 177.780 175.900 -0.050 0.000 1.145 103 Y CA 0.743 58.716 58.100 -0.212 0.000 1.203 103 Y CB -0.511 37.999 38.460 0.082 0.000 0.984 103 Y HN 0.019 nan 8.280 nan 0.000 0.533 104 L N -0.645 120.645 121.223 0.112 0.000 2.156 104 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 104 L C 2.138 179.053 176.870 0.075 0.000 1.095 104 L CA 1.081 55.993 54.840 0.119 0.000 0.770 104 L CB -0.451 41.627 42.059 0.031 0.000 0.914 104 L HN 0.168 nan 8.230 nan 0.000 0.439 105 E N -0.078 120.096 120.200 -0.042 0.000 2.072 105 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 105 E C 2.153 178.833 176.600 0.134 0.000 0.985 105 E CA 1.044 57.445 56.400 0.001 0.000 0.801 105 E CB -0.027 29.620 29.700 -0.088 0.000 0.750 105 E HN 0.308 nan 8.360 nan 0.000 0.452 106 F N 0.733 120.675 119.950 -0.013 0.000 2.134 106 F HA -0.148 4.378 4.527 -0.002 0.000 0.299 106 F C 2.271 178.085 175.800 0.024 0.000 1.097 106 F CA 0.611 58.541 58.000 -0.117 0.000 1.264 106 F CB -0.745 38.021 39.000 -0.390 0.000 1.001 106 F HN 0.039 nan 8.300 nan 0.000 0.479 107 I N -0.925 119.798 120.570 0.256 0.000 2.439 107 I HA -0.245 3.924 4.170 -0.002 0.000 0.251 107 I C 2.195 178.416 176.117 0.174 0.000 1.139 107 I CA 0.864 62.278 61.300 0.190 0.000 1.438 107 I CB -0.193 37.920 38.000 0.188 0.000 1.085 107 I HN -0.015 nan 8.210 nan 0.000 0.427 108 S N 0.267 116.076 115.700 0.182 0.000 2.399 108 S HA -0.243 4.226 4.470 -0.002 0.000 0.231 108 S C 1.812 176.519 174.600 0.178 0.000 1.022 108 S CA 1.520 59.821 58.200 0.170 0.000 0.983 108 S CB -0.223 63.073 63.200 0.161 0.000 0.803 108 S HN 0.551 nan 8.310 nan 0.000 0.480 109 E N 1.162 121.479 120.200 0.194 0.000 2.072 109 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 109 E C 2.091 178.810 176.600 0.199 0.000 0.982 109 E CA 0.877 57.397 56.400 0.200 0.000 0.803 109 E CB -0.214 29.625 29.700 0.231 0.000 0.755 109 E HN 0.472 nan 8.360 nan 0.000 0.453 110 A N 0.849 123.772 122.820 0.173 0.000 1.969 110 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 110 A C 2.095 179.773 177.584 0.156 0.000 1.169 110 A CA 0.883 53.000 52.037 0.134 0.000 0.635 110 A CB -0.450 18.589 19.000 0.064 0.000 0.810 110 A HN 0.314 nan 8.150 nan 0.000 0.445 111 I N -0.453 120.209 120.570 0.153 0.000 2.202 111 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 111 I C 2.233 178.434 176.117 0.140 0.000 1.091 111 I CA 1.238 62.627 61.300 0.149 0.000 1.368 111 I CB -0.242 37.858 38.000 0.166 0.000 1.058 111 I HN 0.276 nan 8.210 nan 0.000 0.410 112 I N 0.021 120.707 120.570 0.194 0.000 2.361 112 I HA -0.347 3.822 4.170 -0.002 0.000 0.251 112 I C 2.592 178.841 176.117 0.220 0.000 1.133 112 I CA 1.494 62.949 61.300 0.258 0.000 1.413 112 I CB -0.467 37.712 38.000 0.299 0.000 1.073 112 I HN 0.324 nan 8.210 nan 0.000 0.424 113 H N 0.318 119.460 119.070 0.120 0.000 2.326 113 H HA -0.112 4.443 4.556 -0.002 0.000 0.301 113 H C 2.151 177.533 175.328 0.091 0.000 1.081 113 H CA 1.864 57.974 56.048 0.103 0.000 1.334 113 H CB 0.004 29.801 29.762 0.059 0.000 1.385 113 H HN 0.022 nan 8.280 nan 0.000 0.504 114 V N 0.806 120.793 119.914 0.121 0.000 2.358 114 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 114 V C 2.621 178.667 176.094 -0.080 0.000 1.047 114 V CA 1.711 64.033 62.300 0.037 0.000 1.035 114 V CB -0.574 31.294 31.823 0.075 0.000 0.658 114 V HN 0.424 nan 8.190 nan 0.000 0.452 115 L N -0.425 120.712 121.223 -0.144 0.000 2.046 115 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 115 L C 2.598 179.261 176.870 -0.345 0.000 1.077 115 L CA 2.263 56.903 54.840 -0.334 0.000 0.747 115 L CB -0.955 40.504 42.059 -0.999 0.000 0.896 115 L HN 0.465 nan 8.230 nan 0.000 0.432 116 H N 0.312 119.198 119.070 -0.307 0.000 2.319 116 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 116 H C 2.375 177.656 175.328 -0.080 0.000 1.092 116 H CA 2.108 58.189 56.048 0.055 0.000 1.302 116 H CB 0.064 29.914 29.762 0.146 0.000 1.373 116 H HN 0.203 nan 8.280 nan 0.000 0.497 117 S N 0.343 115.941 115.700 -0.169 0.000 2.368 117 S HA -0.086 4.383 4.470 -0.002 0.000 0.224 117 S C 2.091 176.532 174.600 -0.266 0.000 1.029 117 S CA 1.216 59.277 58.200 -0.231 0.000 0.988 117 S CB -0.093 62.999 63.200 -0.178 0.000 0.838 117 S HN 0.440 nan 8.310 nan 0.000 0.462 118 R N 0.264 120.567 120.500 -0.328 0.000 2.153 118 R HA 0.080 4.419 4.340 -0.002 0.000 0.218 118 R C 0.165 176.037 176.300 -0.714 0.000 1.072 118 R CA 0.798 56.571 56.100 -0.546 0.000 0.990 118 R CB 0.008 29.849 30.300 -0.764 0.000 0.889 118 R HN 0.471 nan 8.270 nan 0.000 0.452 119 H N -0.107 118.903 119.070 -0.100 0.000 2.386 119 H HA 0.192 4.747 4.556 -0.002 0.000 0.232 119 H C -1.891 173.442 175.328 0.008 0.000 1.416 119 H CA -1.919 54.101 56.048 -0.047 0.000 1.285 119 H CB 1.088 30.817 29.762 -0.056 0.000 1.625 119 H HN 0.080 nan 8.280 nan 0.000 0.521 120 P HA -0.091 nan 4.420 nan 0.000 0.217 120 P C 1.727 179.071 177.300 0.074 0.000 1.150 120 P CA 1.093 64.185 63.100 -0.013 0.000 0.832 120 P CB 0.119 31.753 31.700 -0.110 0.000 0.787 121 G N -0.561 108.290 108.800 0.084 0.000 2.572 121 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.216 121 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.216 121 G C 1.396 176.389 174.900 0.155 0.000 1.133 121 G CA 0.248 45.406 45.100 0.097 0.000 0.791 121 G HN 0.242 nan 8.290 nan 0.000 0.538 122 N N -0.647 118.184 118.700 0.219 0.000 2.187 122 N HA 0.149 4.888 4.740 -0.002 0.000 0.212 122 N C -0.818 174.904 175.510 0.354 0.000 1.152 122 N CA -0.265 52.950 53.050 0.274 0.000 0.872 122 N CB 0.689 39.311 38.487 0.225 0.000 1.025 122 N HN 0.198 nan 8.380 nan 0.000 0.514 123 F N 1.159 121.178 119.950 0.114 0.000 2.542 123 F HA 0.474 5.000 4.527 -0.002 0.000 0.323 123 F C 0.904 176.771 175.800 0.111 0.000 1.411 123 F CA -0.996 57.076 58.000 0.120 0.000 1.124 123 F CB 0.104 39.190 39.000 0.144 0.000 1.331 123 F HN -0.184 nan 8.300 nan 0.000 0.560 124 G N 0.487 109.309 108.800 0.037 0.000 2.508 124 G HA2 0.383 4.342 3.960 -0.002 0.000 0.278 124 G HA3 0.383 4.342 3.960 -0.002 0.000 0.278 124 G C 1.049 175.876 174.900 -0.123 0.000 1.389 124 G CA 0.012 45.108 45.100 -0.007 0.000 1.050 124 G HN 0.498 nan 8.290 nan 0.000 0.522 125 A N -0.743 122.030 122.820 -0.078 0.000 1.902 125 A HA -0.048 4.272 4.320 -0.002 0.000 0.217 125 A C 1.999 179.500 177.584 -0.138 0.000 1.181 125 A CA 2.244 54.217 52.037 -0.107 0.000 0.623 125 A CB -0.486 18.480 19.000 -0.056 0.000 0.818 125 A HN 0.492 nan 8.150 nan 0.000 0.443 126 D N -0.052 120.286 120.400 -0.103 0.000 2.144 126 D HA 0.003 4.642 4.640 -0.002 0.000 0.200 126 D C 2.201 178.425 176.300 -0.127 0.000 0.978 126 D CA 1.430 55.372 54.000 -0.095 0.000 0.833 126 D CB -0.383 40.381 40.800 -0.060 0.000 0.961 126 D HN 0.418 nan 8.370 nan 0.000 0.470 127 A N 0.667 123.398 122.820 -0.149 0.000 1.930 127 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 127 A C 2.132 179.491 177.584 -0.374 0.000 1.175 127 A CA 1.627 53.572 52.037 -0.153 0.000 0.627 127 A CB -0.616 18.359 19.000 -0.041 0.000 0.815 127 A HN 0.242 nan 8.150 nan 0.000 0.443 128 Q N -0.476 118.896 119.800 -0.712 0.000 2.079 128 Q HA -0.084 4.255 4.340 -0.002 0.000 0.200 128 Q C 2.017 177.850 176.000 -0.279 0.000 0.974 128 Q CA 1.646 56.950 55.803 -0.833 0.000 0.840 128 Q CB -0.562 27.724 28.738 -0.753 0.000 0.898 128 Q HN 0.539 nan 8.270 nan 0.000 0.430 129 G N 0.298 108.976 108.800 -0.203 0.000 2.440 129 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.218 129 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.218 129 G C 1.442 176.276 174.900 -0.109 0.000 1.154 129 G CA 0.895 45.923 45.100 -0.120 0.000 0.767 129 G HN 0.506 nan 8.290 nan 0.000 0.552 130 A N 0.155 122.903 122.820 -0.121 0.000 1.898 130 A HA 0.062 4.381 4.320 -0.002 0.000 0.216 130 A C 2.310 179.831 177.584 -0.106 0.000 1.181 130 A CA 2.182 54.139 52.037 -0.133 0.000 0.620 130 A CB -0.362 18.568 19.000 -0.115 0.000 0.819 130 A HN 0.381 nan 8.150 nan 0.000 0.442 131 M N 0.735 120.329 119.600 -0.009 0.000 2.117 131 M HA -0.144 4.335 4.480 -0.002 0.000 0.262 131 M C 1.704 178.038 176.300 0.058 0.000 1.065 131 M CA 2.240 57.596 55.300 0.093 0.000 1.114 131 M CB -0.903 31.901 32.600 0.341 0.000 1.361 131 M HN 0.526 nan 8.290 nan 0.000 0.408 132 N N -0.026 118.699 118.700 0.042 0.000 2.104 132 N HA -0.225 4.514 4.740 -0.002 0.000 0.190 132 N C 1.732 177.240 175.510 -0.004 0.000 1.024 132 N CA 1.934 55.006 53.050 0.037 0.000 0.853 132 N CB -0.239 38.259 38.487 0.018 0.000 1.008 132 N HN 0.483 nan 8.380 nan 0.000 0.424 133 K N -0.508 119.857 120.400 -0.058 0.000 2.063 133 K HA -0.060 4.259 4.320 -0.002 0.000 0.208 133 K C 1.850 178.388 176.600 -0.103 0.000 1.048 133 K CA 1.288 57.519 56.287 -0.093 0.000 0.928 133 K CB -0.275 32.131 32.500 -0.156 0.000 0.713 133 K HN 0.303 nan 8.250 nan 0.000 0.442 134 A N 0.759 123.490 122.820 -0.149 0.000 1.930 134 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 134 A C 2.000 179.616 177.584 0.053 0.000 1.175 134 A CA 1.106 53.069 52.037 -0.123 0.000 0.627 134 A CB -0.422 18.487 19.000 -0.152 0.000 0.815 134 A HN 0.282 nan 8.150 nan 0.000 0.443 135 L N -0.838 120.422 121.223 0.062 0.000 2.240 135 L HA -0.106 4.233 4.340 -0.002 0.000 0.211 135 L C 2.456 179.423 176.870 0.162 0.000 1.106 135 L CA 0.983 55.910 54.840 0.145 0.000 0.793 135 L CB -0.490 41.644 42.059 0.125 0.000 0.927 135 L HN 0.462 nan 8.230 nan 0.000 0.446 136 E N 0.222 120.468 120.200 0.078 0.000 2.072 136 E HA -0.239 4.110 4.350 -0.002 0.000 0.191 136 E C 2.104 178.728 176.600 0.040 0.000 0.985 136 E CA 0.963 57.387 56.400 0.040 0.000 0.801 136 E CB -0.128 29.578 29.700 0.010 0.000 0.750 136 E HN 0.246 nan 8.360 nan 0.000 0.452 137 L N 1.023 122.287 121.223 0.069 0.000 1.989 137 L HA -0.201 4.138 4.340 -0.002 0.000 0.211 137 L C 2.233 179.186 176.870 0.138 0.000 1.071 137 L CA 1.663 56.568 54.840 0.107 0.000 0.749 137 L CB -0.695 41.460 42.059 0.160 0.000 0.890 137 L HN 0.087 nan 8.230 nan 0.000 0.431 138 F N 0.609 120.565 119.950 0.009 0.000 2.091 138 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 138 F C 2.538 178.263 175.800 -0.124 0.000 1.103 138 F CA 2.001 59.937 58.000 -0.107 0.000 1.228 138 F CB -0.418 38.516 39.000 -0.110 0.000 0.984 138 F HN 0.057 nan 8.300 nan 0.000 0.477 139 R N 0.304 120.609 120.500 -0.325 0.000 2.092 139 R HA -0.175 4.164 4.340 -0.002 0.000 0.231 139 R C 2.283 178.378 176.300 -0.341 0.000 1.119 139 R CA 1.705 57.540 56.100 -0.442 0.000 0.970 139 R CB -0.438 29.751 30.300 -0.184 0.000 0.864 139 R HN 0.391 nan 8.270 nan 0.000 0.440 140 K N 0.706 120.992 120.400 -0.191 0.000 2.155 140 K HA -0.098 4.221 4.320 -0.002 0.000 0.203 140 K C 1.117 177.637 176.600 -0.132 0.000 1.052 140 K CA 1.796 58.002 56.287 -0.135 0.000 0.948 140 K CB 0.147 32.610 32.500 -0.063 0.000 0.728 140 K HN -0.091 nan 8.250 nan 0.000 0.448 141 D N 0.645 120.968 120.400 -0.128 0.000 2.194 141 D HA -0.031 4.608 4.640 -0.002 0.000 0.204 141 D C 1.791 177.982 176.300 -0.182 0.000 0.964 141 D CA 0.648 54.600 54.000 -0.080 0.000 0.846 141 D CB 0.112 40.945 40.800 0.055 0.000 0.962 141 D HN 0.183 nan 8.370 nan 0.000 0.490 142 I N 0.822 121.160 120.570 -0.385 0.000 2.233 142 I HA -0.170 3.999 4.170 -0.002 0.000 0.243 142 I C 2.253 178.111 176.117 -0.431 0.000 1.093 142 I CA 0.682 61.704 61.300 -0.464 0.000 1.380 142 I CB -0.598 36.915 38.000 -0.813 0.000 1.067 142 I HN -0.090 nan 8.210 nan 0.000 0.413 143 A N 0.846 123.412 122.820 -0.423 0.000 1.940 143 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 143 A C 2.512 180.047 177.584 -0.081 0.000 1.176 143 A CA 1.985 53.850 52.037 -0.286 0.000 0.631 143 A CB -0.706 18.168 19.000 -0.210 0.000 0.814 143 A HN 0.453 nan 8.150 nan 0.000 0.446 144 A N -0.670 122.106 122.820 -0.074 0.000 1.930 144 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 144 A C 2.023 179.626 177.584 0.031 0.000 1.175 144 A CA 2.019 54.048 52.037 -0.013 0.000 0.627 144 A CB -0.289 18.702 19.000 -0.015 0.000 0.815 144 A HN 0.369 nan 8.150 nan 0.000 0.443 145 K N -0.805 119.615 120.400 0.034 0.000 2.057 145 K HA -0.035 4.284 4.320 -0.002 0.000 0.206 145 K C 1.699 178.416 176.600 0.194 0.000 1.050 145 K CA 1.094 57.436 56.287 0.092 0.000 0.935 145 K CB -0.761 31.787 32.500 0.080 0.000 0.715 145 K HN 0.508 nan 8.250 nan 0.000 0.439 146 Y N 1.676 121.988 120.300 0.021 0.000 2.081 146 Y HA -0.232 4.316 4.550 -0.003 0.000 0.280 146 Y C 2.179 178.123 175.900 0.074 0.000 1.163 146 Y CA 1.062 59.216 58.100 0.089 0.000 1.135 146 Y CB -0.584 37.961 38.460 0.142 0.000 0.970 146 Y HN 0.066 nan 8.280 nan 0.000 0.498 147 K N 0.568 121.086 120.400 0.196 0.000 2.103 147 K HA -0.234 4.085 4.320 -0.002 0.000 0.207 147 K C 1.832 178.470 176.600 0.064 0.000 1.048 147 K CA 1.889 58.231 56.287 0.090 0.000 0.930 147 K CB -0.140 32.391 32.500 0.051 0.000 0.716 147 K HN 0.473 nan 8.250 nan 0.000 0.444 148 E N 0.207 120.447 120.200 0.066 0.000 2.152 148 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 148 E C 1.842 178.465 176.600 0.039 0.000 0.983 148 E CA 0.678 57.105 56.400 0.044 0.000 0.818 148 E CB 0.061 29.786 29.700 0.042 0.000 0.758 148 E HN 0.261 nan 8.360 nan 0.000 0.467 149 L N -0.622 120.632 121.223 0.051 0.000 2.554 149 L HA 0.101 4.440 4.340 -0.002 0.000 0.226 149 L C 1.330 178.206 176.870 0.010 0.000 1.137 149 L CA 0.491 55.343 54.840 0.020 0.000 0.863 149 L CB 0.120 42.180 42.059 0.002 0.000 0.985 149 L HN 0.325 nan 8.230 nan 0.000 0.451 150 G N -1.068 107.753 108.800 0.035 0.000 2.148 150 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.203 150 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.203 150 G C -0.219 174.726 174.900 0.075 0.000 0.993 150 G CA -0.363 44.756 45.100 0.032 0.000 0.661 150 G HN 0.226 nan 8.290 nan 0.000 0.518 151 Y N 1.516 121.755 120.300 -0.101 0.000 2.409 151 Y HA 0.515 5.066 4.550 0.002 0.000 0.339 151 Y C 1.562 177.425 175.900 -0.062 0.000 1.033 151 Y CA 0.184 58.198 58.100 -0.144 0.000 1.094 151 Y CB 1.014 39.276 38.460 -0.330 0.000 1.210 151 Y HN 0.459 nan 8.280 nan 0.000 0.456 152 Q N 2.980 122.474 119.800 -0.510 0.000 2.641 152 Q HA -0.309 4.030 4.340 -0.002 0.000 0.457 152 Q C 0.446 176.370 176.000 -0.126 0.000 0.650 152 Q CA 1.988 57.569 55.803 -0.370 0.000 1.012 152 Q CB -1.557 26.906 28.738 -0.459 0.000 1.669 152 Q HN 1.211 nan 8.270 nan 0.000 1.079 153 G N 0.000 108.784 108.800 -0.027 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 45.109 45.100 0.014 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925